#------------------------------------------------------------------------------
#$Date: 2023-08-19 01:51:28 +0300 (Sat, 19 Aug 2023) $
#$Revision: 285816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713756.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_7713756
loop_
_publ_author_name
'Chen, Yinyin'
'Cui, Tianhua'
'Chen, Hua'
'Li Zheng, Xue'
'Fu, Haiyan'
'Li, Ruixiang'
_publ_section_title
;
 Pyrazole-pyridine-pyrazole (NNN) ruthenium(II) complex catalyzed
 acceptorless dehydrogenation of alcohols to aldehydes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01430d
_journal_year                    2023
_chemical_formula_moiety         'C49 H43 Cl N5 P2 Ru, Cl, 2(H2 O)'
_chemical_formula_sum            'C49 H46 Cl2 N5 O2 P2 Ru'
_chemical_formula_weight         970.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2ggn2p
_audit_creation_date             2023-06-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.851(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8398(8)
_cell_length_b                   21.1962(19)
_cell_length_c                   19.7092(17)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.973
_cell_measurement_theta_min      2.183
_cell_volume                     4928.5(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      138.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39187
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.922
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.8212.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8644
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0610
_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)+(0.1203P)²+21.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7514
_reflns_number_total             8644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01430d2.cif
_cod_data_source_block           mo_lrx_cyy_1_100k_0m_a
_cod_database_code               7713756
_shelx_shelxl_version_number     2014/7
_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   0.929
_shelx_estimated_absorpt_t_min   0.905
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O4(H4A,H4B), O(HA,HB)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21),
  C24(H24), C25(H25), C26(H26), C29(H29), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.53921(3) 0.64204(2) 0.38777(2) 0.01362(16) Uani 1 1 d . . . . .
P1 P 0.73610(10) 0.63735(5) 0.42138(6) 0.0172(3) Uani 1 1 d . . . . .
Cl2 Cl 0.52656(9) 0.52676(5) 0.40524(6) 0.0205(3) Uani 1 1 d . . . . .
P3 P 0.34403(10) 0.64260(5) 0.34672(6) 0.0160(3) Uani 1 1 d . . . . .
Cl00 Cl 0.6205(3) 0.51310(17) 0.17663(19) 0.1142(10) Uani 1 1 d . . . . .
N4 N 0.5377(3) 0.73547(19) 0.39325(18) 0.0174(8) Uani 1 1 d . . . . .
N5 N 0.5000(3) 0.65611(18) 0.48521(19) 0.0166(8) Uani 1 1 d . . . . .
O4 O 0.8574(6) 0.4764(4) 0.1295(3) 0.089(2) Uani 1 1 d G . . . .
H4A H 0.9155 0.4582 0.1515 0.133 Uiso 1 1 d G U . . .
H4B H 0.8575 0.5164 0.1394 0.133 Uiso 1 1 d G U . . .
O O 0.4568(9) 0.5401(3) 0.0567(3) 0.132(4) Uani 1 1 d G U . . .
HA H 0.3885 0.5368 0.0370 0.197 Uiso 1 1 d G U . . .
HB H 0.4505 0.5670 0.0895 0.197 Uiso 1 1 d G U . . .
N1 N 0.6200(4) 0.64374(19) 0.2334(2) 0.0206(9) Uani 1 1 d . . . . .
H1 H 0.6236 0.6030 0.2256 0.025 Uiso 1 1 calc R U . . .
N2 N 0.5837(3) 0.66863(18) 0.2902(2) 0.0188(8) Uani 1 1 d . . . . .
N3 N 0.4833(3) 0.6211(2) 0.5398(2) 0.0183(8) Uani 1 1 d . . . . .
C1 C 0.8132(4) 0.5691(2) 0.3922(2) 0.0195(10) Uani 1 1 d . . . . .
C2 C 0.7695(4) 0.5342(2) 0.3372(2) 0.0222(10) Uani 1 1 d . . . . .
H2 H 0.6955 0.5430 0.3169 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8333(4) 0.4863(2) 0.3112(3) 0.0252(11) Uani 1 1 d . . . . .
H3A H 0.8035 0.4629 0.2727 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9406(4) 0.4727(2) 0.3416(3) 0.0267(11) Uani 1 1 d . . . . .
H4 H 0.9839 0.4397 0.3242 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9842(4) 0.5072(2) 0.3972(3) 0.0264(11) Uani 1 1 d . . . . .
H5 H 1.0577 0.4980 0.4179 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9212(4) 0.5549(2) 0.4225(3) 0.0244(10) Uani 1 1 d . . . . .
H6 H 0.9513 0.5783 0.4610 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8167(4) 0.7030(3) 0.3882(3) 0.0272(11) Uani 1 1 d . . . . .
C8 C 0.8033(5) 0.7642(3) 0.4135(3) 0.0356(13) Uani 1 1 d . . . . .
H8 H 0.7538 0.7714 0.4482 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8630(6) 0.8148(3) 0.3877(4) 0.0523(19) Uani 1 1 d . . . . .
H9 H 0.8551 0.8560 0.4056 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9333(6) 0.8046(4) 0.3363(4) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.9742 0.8388 0.3191 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9442(5) 0.7444(4) 0.3100(4) 0.0514(18) Uani 1 1 d . . . . .
H11 H 0.9912 0.7376 0.2740 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8867(5) 0.6943(3) 0.3361(3) 0.0351(13) Uani 1 1 d . . . . .
H12 H 0.8953 0.6532 0.3179 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7731(4) 0.6366(2) 0.5135(3) 0.0192(10) Uani 1 1 d . . . . .
C14 C 0.7292(4) 0.5856(2) 0.5486(2) 0.0218(10) Uani 1 1 d . . . . .
H14 H 0.6862 0.5540 0.5240 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7481(4) 0.5810(2) 0.6190(3) 0.0273(11) Uani 1 1 d . . . . .
H15 H 0.7182 0.5463 0.6423 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8104(5) 0.6270(3) 0.6548(3) 0.0294(12) Uani 1 1 d . . . . .
H16 H 0.8225 0.6243 0.7030 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8554(4) 0.6770(3) 0.6207(3) 0.0303(12) Uani 1 1 d . . . . .
H17 H 0.8993 0.7082 0.6455 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8365(4) 0.6816(2) 0.5505(3) 0.0250(11) Uani 1 1 d . . . . .
H18 H 0.8674 0.7161 0.5275 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5630(4) 0.7709(2) 0.3392(2) 0.0187(9) Uani 1 1 d . . . . .
C20 C 0.5923(4) 0.7323(2) 0.2826(2) 0.0204(10) Uani 1 1 d . . . . .
C21 C 0.6339(4) 0.7460(2) 0.2197(2) 0.0236(10) Uani 1 1 d . . . . .
H21 H 0.6477 0.7866 0.2018 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6505(4) 0.6888(2) 0.1894(3) 0.0252(11) Uani 1 1 d . . . . .
C23 C 0.6948(5) 0.6715(3) 0.1234(3) 0.0359(13) Uani 1 1 d . . . . .
H23A H 0.7758 0.6618 0.1309 0.054 Uiso 1 1 calc R U . . .
H23B H 0.6835 0.7068 0.0915 0.054 Uiso 1 1 calc R U . . .
H23C H 0.6541 0.6344 0.1045 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5593(5) 0.8364(2) 0.3424(3) 0.0256(11) Uani 1 1 d . . . . .
H24 H 0.5758 0.8611 0.3042 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5313(5) 0.8650(2) 0.4018(3) 0.0285(12) Uani 1 1 d . . . . .
H25 H 0.5292 0.9097 0.4047 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5059(5) 0.8282(2) 0.4578(3) 0.0271(11) Uani 1 1 d . . . . .
H26 H 0.4860 0.8474 0.4987 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5105(4) 0.7630(2) 0.4519(2) 0.0202(10) Uani 1 1 d . . . . .
C28 C 0.4904(4) 0.7164(2) 0.5046(2) 0.0190(9) Uani 1 1 d . . . . .
C29 C 0.4647(4) 0.7191(2) 0.5727(2) 0.0230(10) Uani 1 1 d . . . . .
H29 H 0.4522 0.7557 0.5987 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4616(4) 0.6571(2) 0.5938(2) 0.0203(10) Uani 1 1 d . . . . .
C31 C 0.4429(5) 0.6278(3) 0.6606(3) 0.0308(12) Uani 1 1 d . . . . .
H31A H 0.3751 0.6011 0.6556 0.046 Uiso 1 1 calc R U . . .
H31B H 0.4325 0.6610 0.6941 0.046 Uiso 1 1 calc R U . . .
H31C H 0.5088 0.6020 0.6760 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2947(4) 0.7097(2) 0.2932(2) 0.0200(10) Uani 1 1 d . . . . .
C33 C 0.2561(5) 0.7015(3) 0.2249(3) 0.0286(11) Uani 1 1 d . . . . .
H33 H 0.2601 0.6610 0.2044 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2118(5) 0.7520(3) 0.1867(3) 0.0380(14) Uani 1 1 d . . . . .
H34 H 0.1867 0.7461 0.1400 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2038(5) 0.8111(3) 0.2162(3) 0.0378(14) Uani 1 1 d . . . . .
H35 H 0.1702 0.8451 0.1904 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2444(5) 0.8205(3) 0.2828(3) 0.0323(12) Uani 1 1 d . . . . .
H36 H 0.2405 0.8611 0.3028 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2909(4) 0.7705(2) 0.3207(3) 0.0244(10) Uani 1 1 d . . . . .
H37 H 0.3209 0.7776 0.3663 0.029 Uiso 1 1 calc R U . . .
C38 C 0.2949(4) 0.5768(2) 0.2931(2) 0.0224(10) Uani 1 1 d . . . . .
C39 C 0.3723(5) 0.5430(2) 0.2572(3) 0.0282(11) Uani 1 1 d . . . . .
H39 H 0.4510 0.5522 0.2643 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3352(6) 0.4968(3) 0.2121(3) 0.0412(15) Uani 1 1 d . . . . .
H40 H 0.3886 0.4735 0.1889 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2216(7) 0.4838(3) 0.2001(3) 0.0528(19) Uani 1 1 d . . . . .
H41 H 0.1967 0.4525 0.1677 0.063 Uiso 1 1 calc R U . . .
C42 C 0.1428(6) 0.5167(3) 0.2354(3) 0.0444(16) Uani 1 1 d . . . . .
H42 H 0.0642 0.5076 0.2277 0.053 Uiso 1 1 calc R U . . .
C43 C 0.1805(4) 0.5629(3) 0.2817(3) 0.0291(11) Uani 1 1 d . . . . .
H43 H 0.1272 0.5853 0.3060 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2487(4) 0.6424(2) 0.4153(2) 0.0197(10) Uani 1 1 d . . . . .
C45 C 0.2616(4) 0.5915(2) 0.4604(2) 0.0221(10) Uani 1 1 d . . . . .
H45 H 0.3119 0.5581 0.4517 0.027 Uiso 1 1 calc R U . . .
C46 C 0.2011(4) 0.5895(2) 0.5180(3) 0.0248(11) Uani 1 1 d . . . . .
H46 H 0.2100 0.5547 0.5483 0.030 Uiso 1 1 calc R U . . .
C47 C 0.1285(4) 0.6378(2) 0.5311(3) 0.0267(11) Uani 1 1 d . . . . .
H47 H 0.0884 0.6368 0.5708 0.032 Uiso 1 1 calc R U . . .
C48 C 0.1142(5) 0.6880(3) 0.4863(3) 0.0314(12) Uani 1 1 d . . . . .
H48 H 0.0637 0.7212 0.4951 0.038 Uiso 1 1 calc R U . . .
C49 C 0.1734(4) 0.6899(2) 0.4283(3) 0.0266(11) Uani 1 1 d . . . . .
H49 H 0.1620 0.7241 0.3973 0.032 Uiso 1 1 calc R U . . .
H3 H 0.491(4) 0.582(3) 0.538(2) 0.010(12) 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'
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 Cl2 89.39(4) . . ?
P1 Ru1 P3 175.82(4) . . ?
P3 Ru1 Cl2 89.07(4) . . ?
N4 Ru1 P1 92.29(11) . . ?
N4 Ru1 Cl2 167.86(11) . . ?
N4 Ru1 P3 90.03(11) . . ?
N4 Ru1 N5 78.38(15) . . ?
N4 Ru1 N2 77.73(15) . . ?
N5 Ru1 P1 92.27(11) . . ?
N5 Ru1 Cl2 89.55(11) . . ?
N5 Ru1 P3 91.60(11) . . ?
N5 Ru1 N2 156.05(16) . . ?
N2 Ru1 P1 87.16(11) . . ?
N2 Ru1 Cl2 114.37(11) . . ?
N2 Ru1 P3 89.94(11) . . ?
C1 P1 Ru1 116.77(16) . . ?
C1 P1 C7 101.5(2) . . ?
C1 P1 C13 102.8(2) . . ?
C7 P1 Ru1 113.35(16) . . ?
C13 P1 Ru1 115.09(16) . . ?
C13 P1 C7 105.7(2) . . ?
C32 P3 Ru1 116.81(16) . . ?
C38 P3 Ru1 116.58(17) . . ?
C38 P3 C32 100.9(2) . . ?
C38 P3 C44 103.9(2) . . ?
C44 P3 Ru1 112.92(16) . . ?
C44 P3 C32 103.9(2) . . ?
C19 N4 Ru1 120.4(3) . . ?
C19 N4 C27 121.0(4) . . ?
C27 N4 Ru1 118.6(3) . . ?
N3 N5 Ru1 137.7(3) . . ?
N3 N5 C28 106.1(4) . . ?
C28 N5 Ru1 116.1(3) . . ?
H4A O4 H4B 109.5 . . ?
HA O HB 104.5 . . ?
N2 N1 H1 123.9 . . ?
N2 N1 C22 112.2(4) . . ?
C22 N1 H1 123.9 . . ?
N1 N2 Ru1 141.0(3) . . ?
N1 N2 C20 105.5(4) . . ?
C20 N2 Ru1 113.0(3) . . ?
N5 N3 C30 111.8(4) . . ?
N5 N3 H3 120(3) . . ?
C30 N3 H3 128(3) . . ?
C2 C1 P1 120.5(4) . . ?
C2 C1 C6 119.4(4) . . ?
C6 C1 P1 119.9(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 119.8(4) . . ?
C12 C7 P1 121.5(4) . . ?
C12 C7 C8 118.6(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.1(6) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P1 115.3(4) . . ?
C18 C13 P1 126.1(4) . . ?
C18 C13 C14 118.5(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.9(5) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N4 C19 C20 112.0(4) . . ?
N4 C19 C24 120.5(4) . . ?
C24 C19 C20 127.4(4) . . ?
N2 C20 C19 116.7(4) . . ?
N2 C20 C21 109.7(4) . . ?
C21 C20 C19 133.5(4) . . ?
C20 C21 H21 127.0 . . ?
C22 C21 C20 105.9(4) . . ?
C22 C21 H21 127.0 . . ?
N1 C22 C21 106.7(4) . . ?
N1 C22 C23 121.1(5) . . ?
C21 C22 C23 132.2(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24 120.5 . . ?
C25 C24 C19 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.3(5) . . ?
C27 C26 H26 120.9 . . ?
N4 C27 C26 120.9(4) . . ?
N4 C27 C28 112.2(4) . . ?
C26 C27 C28 126.9(4) . . ?
N5 C28 C27 114.7(4) . . ?
N5 C28 C29 110.0(4) . . ?
C29 C28 C27 135.4(4) . . ?
C28 C29 H29 127.3 . . ?
C30 C29 C28 105.3(4) . . ?
C30 C29 H29 127.3 . . ?
N3 C30 C29 106.8(4) . . ?
N3 C30 C31 120.8(5) . . ?
C29 C30 C31 132.4(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P3 121.4(4) . . ?
C33 C32 C37 118.0(4) . . ?
C37 C32 P3 120.6(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.4(5) . . ?
C36 C37 H37 119.3 . . ?
C39 C38 P3 119.7(4) . . ?
C43 C38 P3 121.2(4) . . ?
C43 C38 C39 118.9(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(6) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.3(6) . . ?
C43 C42 H42 120.3 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.8(5) . . ?
C42 C43 H43 119.6 . . ?
C45 C44 P3 115.5(4) . . ?
C49 C44 P3 125.6(4) . . ?
C49 C44 C45 118.7(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 120.6(5) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
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 2.3709(12) . ?
Ru1 Cl2 2.4738(11) . ?
Ru1 P3 2.3831(12) . ?
Ru1 N4 1.983(4) . ?
Ru1 N5 2.035(4) . ?
Ru1 N2 2.114(4) . ?
P1 C1 1.830(5) . ?
P1 C7 1.839(5) . ?
P1 C13 1.832(5) . ?
P3 C32 1.836(5) . ?
P3 C38 1.816(5) . ?
P3 C44 1.832(5) . ?
N4 C19 1.356(6) . ?
N4 C27 1.358(6) . ?
N5 N3 1.336(6) . ?
N5 C28 1.342(6) . ?
O4 H4A 0.8700 . ?
O4 H4B 0.8696 . ?
O HA 0.8700 . ?
O HB 0.8704 . ?
N1 H1 0.8800 . ?
N1 N2 1.339(6) . ?
N1 C22 1.360(6) . ?
N2 C20 1.362(6) . ?
N3 C30 1.352(7) . ?
N3 H3 0.83(5) . ?
C1 C2 1.377(7) . ?
C1 C6 1.398(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.388(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(8) . ?
C7 C12 1.387(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(7) . ?
C13 C18 1.383(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.450(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.402(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(7) . ?
C22 C23 1.489(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(7) . ?
C27 C28 1.467(7) . ?
C28 C29 1.403(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(7) . ?
C30 C31 1.488(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.396(7) . ?
C32 C37 1.402(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(7) . ?
C38 C43 1.386(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(7) . ?
C44 C49 1.383(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(7) . ?
C49 H49 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
Ru1 P1 C1 C2 20.3(4) . . . . ?
Ru1 P1 C1 C6 -164.6(3) . . . . ?
Ru1 P1 C7 C8 69.9(4) . . . . ?
Ru1 P1 C7 C12 -106.8(4) . . . . ?
Ru1 P1 C13 C14 60.2(4) . . . . ?
Ru1 P1 C13 C18 -118.2(4) . . . . ?
Ru1 P3 C32 C33 115.0(4) . . . . ?
Ru1 P3 C32 C37 -67.5(4) . . . . ?
Ru1 P3 C38 C39 -23.9(5) . . . . ?
Ru1 P3 C38 C43 162.3(4) . . . . ?
Ru1 P3 C44 C45 -58.2(4) . . . . ?
Ru1 P3 C44 C49 116.7(4) . . . . ?
Ru1 N4 C19 C20 -1.7(5) . . . . ?
Ru1 N4 C19 C24 178.4(4) . . . . ?
Ru1 N4 C27 C26 -178.6(4) . . . . ?
Ru1 N4 C27 C28 2.4(5) . . . . ?
Ru1 N5 N3 C30 178.2(4) . . . . ?
Ru1 N5 C28 C27 -0.3(5) . . . . ?
Ru1 N5 C28 C29 -179.3(3) . . . . ?
Ru1 N2 C20 C19 -3.9(5) . . . . ?
Ru1 N2 C20 C21 173.6(3) . . . . ?
P1 C1 C2 C3 173.7(4) . . . . ?
P1 C1 C6 C5 -174.2(4) . . . . ?
P1 C7 C8 C9 -178.9(5) . . . . ?
P1 C7 C12 C11 177.9(5) . . . . ?
P1 C13 C14 C15 -177.8(4) . . . . ?
P1 C13 C18 C17 177.6(4) . . . . ?
P3 C32 C33 C34 175.4(4) . . . . ?
P3 C32 C37 C36 -174.0(4) . . . . ?
P3 C38 C39 C40 -174.4(4) . . . . ?
P3 C38 C43 C42 173.4(4) . . . . ?
P3 C44 C45 C46 174.0(4) . . . . ?
P3 C44 C49 C48 -172.8(4) . . . . ?
N4 C19 C20 N2 3.7(6) . . . . ?
N4 C19 C20 C21 -173.0(5) . . . . ?
N4 C19 C24 C25 1.0(7) . . . . ?
N4 C27 C28 N5 -1.3(6) . . . . ?
N4 C27 C28 C29 177.3(5) . . . . ?
N5 N3 C30 C29 -0.1(5) . . . . ?
N5 N3 C30 C31 -178.6(4) . . . . ?
N5 C28 C29 C30 1.1(5) . . . . ?
N1 N2 C20 C19 -177.1(4) . . . . ?
N1 N2 C20 C21 0.4(5) . . . . ?
N2 N1 C22 C21 0.5(6) . . . . ?
N2 N1 C22 C23 179.2(5) . . . . ?
N2 C20 C21 C22 -0.1(6) . . . . ?
N3 N5 C28 C27 177.7(4) . . . . ?
N3 N5 C28 C29 -1.2(5) . . . . ?
C1 P1 C7 C8 -164.1(4) . . . . ?
C1 P1 C7 C12 19.2(5) . . . . ?
C1 P1 C13 C14 -67.8(4) . . . . ?
C1 P1 C13 C18 113.8(4) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C1 -0.4(8) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
C7 P1 C1 C2 -103.5(4) . . . . ?
C7 P1 C1 C6 71.6(4) . . . . ?
C7 P1 C13 C14 -173.9(4) . . . . ?
C7 P1 C13 C18 7.8(5) . . . . ?
C7 C8 C9 C10 1.3(9) . . . . ?
C8 C7 C12 C11 1.2(8) . . . . ?
C8 C9 C10 C11 0.4(10) . . . . ?
C9 C10 C11 C12 -1.4(10) . . . . ?
C10 C11 C12 C7 0.6(9) . . . . ?
C12 C7 C8 C9 -2.1(8) . . . . ?
C13 P1 C1 C2 147.2(4) . . . . ?
C13 P1 C1 C6 -37.6(4) . . . . ?
C13 P1 C7 C8 -57.1(5) . . . . ?
C13 P1 C7 C12 126.2(4) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C13 C18 C17 -0.7(7) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C17 C18 C13 -0.1(8) . . . . ?
C18 C13 C14 C15 0.7(7) . . . . ?
C19 N4 C27 C26 1.2(7) . . . . ?
C19 N4 C27 C28 -177.8(4) . . . . ?
C19 C20 C21 C22 176.8(5) . . . . ?
C19 C24 C25 C26 -0.6(8) . . . . ?
C20 C19 C24 C25 -178.8(5) . . . . ?
C20 C21 C22 N1 -0.2(6) . . . . ?
C20 C21 C22 C23 -178.8(6) . . . . ?
C22 N1 N2 Ru1 -170.5(4) . . . . ?
C22 N1 N2 C20 -0.5(5) . . . . ?
C24 C19 C20 N2 -176.4(5) . . . . ?
C24 C19 C20 C21 6.8(9) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C25 C26 C27 N4 -0.7(8) . . . . ?
C25 C26 C27 C28 178.1(5) . . . . ?
C26 C27 C28 N5 179.8(5) . . . . ?
C26 C27 C28 C29 -1.6(9) . . . . ?
C27 N4 C19 C20 178.5(4) . . . . ?
C27 N4 C19 C24 -1.3(7) . . . . ?
C27 C28 C29 C30 -177.5(5) . . . . ?
C28 N5 N3 C30 0.8(5) . . . . ?
C28 C29 C30 N3 -0.6(5) . . . . ?
C28 C29 C30 C31 177.6(5) . . . . ?
C32 P3 C38 C39 103.7(4) . . . . ?
C32 P3 C38 C43 -70.1(4) . . . . ?
C32 P3 C44 C45 174.2(4) . . . . ?
C32 P3 C44 C49 -10.9(5) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C33 C32 C37 C36 3.7(7) . . . . ?
C33 C34 C35 C36 2.8(9) . . . . ?
C34 C35 C36 C37 -1.4(9) . . . . ?
C35 C36 C37 C32 -1.9(8) . . . . ?
C37 C32 C33 C34 -2.2(8) . . . . ?
C38 P3 C32 C33 -12.5(5) . . . . ?
C38 P3 C32 C37 165.1(4) . . . . ?
C38 P3 C44 C45 69.0(4) . . . . ?
C38 P3 C44 C49 -116.1(5) . . . . ?
C38 C39 C40 C41 1.5(9) . . . . ?
C39 C38 C43 C42 -0.5(8) . . . . ?
C39 C40 C41 C42 -1.7(10) . . . . ?
C40 C41 C42 C43 0.8(10) . . . . ?
C41 C42 C43 C38 0.2(9) . . . . ?
C43 C38 C39 C40 -0.4(8) . . . . ?
C44 P3 C32 C33 -120.0(4) . . . . ?
C44 P3 C32 C37 57.6(4) . . . . ?
C44 P3 C38 C39 -148.9(4) . . . . ?
C44 P3 C38 C43 37.3(5) . . . . ?
C44 C45 C46 C47 -0.3(7) . . . . ?
C45 C44 C49 C48 2.0(8) . . . . ?
C45 C46 C47 C48 1.2(8) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C48 C49 C44 -1.2(8) . . . . ?
C49 C44 C45 C46 -1.2(7) . . . . ?
