#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305300.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_4305300
loop_
_publ_author_name
'Wai-Lun Man'
'Hoi-Ki Kwong'
'William W. Y. Lam'
'Jing Xiang'
'Tsz-Wing Wong'
'Wing-Hong Lam'
'Wing-Tak Wong'
'Shie-Ming Peng'
'Tai-Chu Lau'
_publ_contact_author_address
;
Department of Biology and Chemistry
City University of Hong Kong
Tat Chee Road,
Kowloon Tong, 
Hong Kong.
;
_publ_contact_author_email       BHTCLAU@cityu.edu.hk
_publ_contact_author_fax         (852)27887406
_publ_contact_author_name        'Prof. T. C. Lau'
_publ_contact_author_phone       (852)27887811
_publ_section_title
;
General Synthesis of (Salen)ruthenium(III) Complexes via N...N Coupling
of (Salen)ruthenium(VI) Nitrides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5936
_journal_page_last               5944
_journal_paper_doi               10.1021/ic800263n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C16 H36 N, C16 H14 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C32 H50 Cl2 N3 O2 Ru'
_chemical_formula_weight         680.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.762(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.817(3)
_cell_length_b                   13.209(3)
_cell_length_c                   22.033(4)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.08
_cell_volume                     3407.6(13)
_computing_cell_refinement       'TeXsan (Rigaku/MSC)'
_computing_data_collection       'Collect (Rigaku/MSC)'
_computing_data_reduction        'TeXsan (Rigaku/MSC)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R with scintillation counter'
_diffrn_measurement_method       'ω/2θ profile'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4709
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        -2.7
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PSI scans '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0986P)²+6.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                2628
_reflns_number_total             4456
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic800263n-file006_4.cif
_cod_data_source_block           wong292-shelxl
_cod_original_cell_volume        3407.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305300
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.90358(6) 0.54603(5) 0.29862(3) 0.0547(3) Uani 1 1 d . . .
Cl1 Cl 0.71657(19) 0.61274(18) 0.26914(12) 0.0754(7) Uani 1 1 d . . .
Cl2 Cl 1.0900(2) 0.4806(2) 0.32931(12) 0.0816(7) Uani 1 1 d . . .
O1 O 0.9002(5) 0.4850(4) 0.2139(3) 0.0663(16) Uani 1 1 d . . .
O2 O 0.8368(5) 0.4177(4) 0.3311(3) 0.0701(17) Uani 1 1 d . . .
N1 N 0.9660(6) 0.6759(5) 0.2724(4) 0.068(2) Uani 1 1 d . . .
N2 N 0.9119(6) 0.6147(6) 0.3796(4) 0.074(2) Uani 1 1 d . . .
N3 N 0.4390(6) 0.3899(6) 0.3083(4) 0.074(2) Uani 1 1 d D . .
C1 C 0.9115(8) 0.5372(8) 0.1649(4) 0.070(3) Uani 1 1 d . . .
C2 C 0.8887(10) 0.4882(9) 0.1073(5) 0.094(3) Uani 1 1 d . . .
H2 H 0.8661 0.4207 0.1060 0.112 Uiso 1 1 calc R . .
C3 C 0.8990(13) 0.5369(14) 0.0542(5) 0.125(5) Uani 1 1 d . . .
H3 H 0.8849 0.5016 0.0175 0.151 Uiso 1 1 calc R . .
C4 C 0.9295(15) 0.6361(15) 0.0534(7) 0.143(6) Uani 1 1 d . . .
H4 H 0.9344 0.6684 0.0164 0.171 Uiso 1 1 calc R . .
C5 C 0.9529(10) 0.6882(11) 0.1075(6) 0.110(4) Uani 1 1 d . . .
H5 H 0.9756 0.7555 0.1067 0.132 Uiso 1 1 calc R . .
C6 C 0.9431(7) 0.6411(8) 0.1647(5) 0.070(3) Uani 1 1 d . . .
C7 C 0.9731(8) 0.7022(8) 0.2170(5) 0.076(3) Uani 1 1 d . . .
H7 H 1.0004 0.7669 0.2108 0.091 Uiso 1 1 calc R . .
C8 C 1.0065(11) 0.7405(8) 0.3256(5) 0.099(4) Uani 1 1 d . . .
H8A H 1.0863 0.7260 0.3395 0.119 Uiso 1 1 calc R . .
H8B H 1.0004 0.8111 0.3134 0.119 Uiso 1 1 calc R . .
C9 C 0.9402(11) 0.7232(8) 0.3750(6) 0.099(4) Uani 1 1 d . . .
H9A H 0.8703 0.7624 0.3680 0.119 Uiso 1 1 calc R . .
H9B H 0.9833 0.7456 0.4133 0.119 Uiso 1 1 calc R . .
C10 C 0.8923(9) 0.5747(9) 0.4295(5) 0.082(3) Uani 1 1 d . . .
H10 H 0.9044 0.6151 0.4644 0.098 Uiso 1 1 calc R . .
C11 C 0.8542(8) 0.4754(10) 0.4374(4) 0.081(3) Uani 1 1 d . . .
C12 C 0.8358(10) 0.4454(13) 0.4973(5) 0.113(5) Uani 1 1 d . . .
H12 H 0.8519 0.4922 0.5288 0.135 Uiso 1 1 calc R . .
C13 C 0.7968(12) 0.3542(15) 0.5112(7) 0.134(6) Uani 1 1 d . . .
H13 H 0.7873 0.3384 0.5513 0.161 Uiso 1 1 calc R . .
C14 C 0.7710(10) 0.2840(11) 0.4649(6) 0.109(3) Uani 1 1 d . . .
H14 H 0.7422 0.2209 0.4736 0.131 Uiso 1 1 calc R . .
C15 C 0.7880(9) 0.3074(10) 0.4061(6) 0.109(3) Uani 1 1 d . . .
H15 H 0.7727 0.2581 0.3760 0.131 Uiso 1 1 calc R . .
C16 C 0.8278(7) 0.4029(8) 0.3891(5) 0.073(3) Uani 1 1 d . . .
C17 C 0.5156(9) 0.4583(8) 0.3536(5) 0.088(3) Uani 1 1 d . . .
H17A H 0.5679 0.4152 0.3797 0.106 Uiso 1 1 calc R . .
H17B H 0.5612 0.5003 0.3301 0.106 Uiso 1 1 calc R . .
C18 C 0.4585(11) 0.5246(10) 0.3929(6) 0.112(4) Uani 1 1 d . . .
H18A H 0.4086 0.4838 0.4146 0.134 Uiso 1 1 calc R . .
H18B H 0.4111 0.5721 0.3673 0.134 Uiso 1 1 calc R . .
C19 C 0.5396(14) 0.5844(13) 0.4400(7) 0.141(6) Uani 1 1 d . . .
H19A H 0.4956 0.6087 0.4712 0.169 Uiso 1 1 calc R . .
H19B H 0.5959 0.5373 0.4599 0.169 Uiso 1 1 calc R . .
C20 C 0.5959(16) 0.6633(15) 0.4209(9) 0.193(8) Uani 1 1 d . . .
H20A H 0.6453 0.6915 0.4548 0.232 Uiso 1 1 calc R . .
H20B H 0.5422 0.7138 0.4040 0.232 Uiso 1 1 calc R . .
H20C H 0.6406 0.6414 0.3900 0.232 Uiso 1 1 calc R . .
C21 C 0.3684(11) 0.3202(9) 0.3422(6) 0.113(4) Uani 1 1 d . . .
H21A H 0.3165 0.3614 0.3622 0.136 Uiso 1 1 calc R . .
H21B H 0.3223 0.2784 0.3123 0.136 Uiso 1 1 calc R . .
C22 C 0.4294(14) 0.2538(12) 0.3880(7) 0.160(5) Uani 1 1 d . . .
H22A H 0.4890 0.2200 0.3694 0.192 Uiso 1 1 calc R . .
H22B H 0.4668 0.2958 0.4208 0.192 Uiso 1 1 calc R . .
C23 C 0.3661(14) 0.1786(12) 0.4145(7) 0.160(5) Uani 1 1 d . . .
H23A H 0.3204 0.1427 0.3814 0.192 Uiso 1 1 calc R . .
H23B H 0.3136 0.2127 0.4379 0.192 Uiso 1 1 calc R . .
C24 C 0.4308(16) 0.1016(14) 0.4554(8) 0.202(9) Uani 1 1 d . . .
H24A H 0.3781 0.0551 0.4699 0.243 Uiso 1 1 calc R . .
H24B H 0.4740 0.1351 0.4896 0.243 Uiso 1 1 calc R . .
H24C H 0.4818 0.0652 0.4328 0.243 Uiso 1 1 calc R . .
C25 C 0.3606(14) 0.4572(13) 0.2640(6) 0.162(3) Uani 1 1 d D . .
H25A H 0.3123 0.4949 0.2883 0.194 Uiso 1 1 calc R . .
H25B H 0.4088 0.5063 0.2471 0.194 Uiso 1 1 calc R . .
C26 C 0.2883(13) 0.4141(13) 0.2143(6) 0.162(3) Uani 1 1 d D . .
H26A H 0.2363 0.3674 0.2302 0.194 Uiso 1 1 calc R . .
H26B H 0.3347 0.3754 0.1895 0.194 Uiso 1 1 calc R . .
C27 C 0.2220(14) 0.4874(13) 0.1755(6) 0.162(3) Uani 1 1 d D . .
H27A H 0.1449 0.4615 0.1657 0.194 Uiso 1 1 calc R . .
H27B H 0.2177 0.5492 0.1988 0.194 Uiso 1 1 calc R . .
C28 C 0.2614(14) 0.5113(13) 0.1222(6) 0.162(3) Uani 1 1 d D . .
H28A H 0.2103 0.5588 0.0997 0.194 Uiso 1 1 calc R . .
H28B H 0.2657 0.4511 0.0982 0.194 Uiso 1 1 calc R . .
H28C H 0.3360 0.5410 0.1310 0.194 Uiso 1 1 calc R . .
C29 C 0.5152(14) 0.3251(14) 0.2735(9) 0.187(5) Uani 1 1 d D . .
H29A H 0.5687 0.2910 0.3041 0.225 Uiso 1 1 calc R . .
H29B H 0.4668 0.2729 0.2528 0.225 Uiso 1 1 calc R . .
C30 C 0.5789(14) 0.3651(14) 0.2305(9) 0.187(5) Uani 1 1 d D . .
H30A H 0.6266 0.4201 0.2485 0.225 Uiso 1 1 calc R . .
H30B H 0.5286 0.3912 0.1956 0.225 Uiso 1 1 calc R . .
C31 C 0.6526(15) 0.2808(14) 0.2104(8) 0.187(5) Uani 1 1 d D . .
H31A H 0.7232 0.2710 0.2378 0.225 Uiso 1 1 calc R . .
H31B H 0.6121 0.2172 0.2029 0.225 Uiso 1 1 calc R . .
C32 C 0.6675(15) 0.3323(15) 0.1569(8) 0.187(5) Uani 1 1 d D . .
H32A H 0.7140 0.2924 0.1335 0.225 Uiso 1 1 calc R . .
H32B H 0.7043 0.3960 0.1671 0.225 Uiso 1 1 calc R . .
H32C H 0.5944 0.3439 0.1331 0.225 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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 N2 83.8(4) . . ?
N1 Ru1 O1 92.2(3) . . ?
N2 Ru1 O1 175.9(3) . . ?
N1 Ru1 O2 175.8(3) . . ?
N2 Ru1 O2 92.2(3) . . ?
O1 Ru1 O2 91.9(2) . . ?
N1 Ru1 Cl2 91.7(2) . . ?
N2 Ru1 Cl2 88.8(2) . . ?
O1 Ru1 Cl2 91.12(19) . . ?
O2 Ru1 Cl2 89.18(18) . . ?
N1 Ru1 Cl1 88.2(2) . . ?
N2 Ru1 Cl1 90.4(2) . . ?
O1 Ru1 Cl1 89.66(19) . . ?
O2 Ru1 Cl1 90.83(18) . . ?
Cl2 Ru1 Cl1 179.22(10) . . ?
C1 O1 Ru1 124.1(6) . . ?
C16 O2 Ru1 123.5(6) . . ?
C7 N1 C8 122.9(8) . . ?
C7 N1 Ru1 125.8(7) . . ?
C8 N1 Ru1 111.3(7) . . ?
C10 N2 C9 122.1(9) . . ?
C10 N2 Ru1 126.4(8) . . ?
C9 N2 Ru1 111.4(7) . . ?
C21 N3 C29 108.1(11) . . ?
C21 N3 C25 110.0(10) . . ?
C29 N3 C25 110.7(11) . . ?
C21 N3 C17 110.7(8) . . ?
C29 N3 C17 108.6(9) . . ?
C25 N3 C17 108.8(9) . . ?
O1 C1 C2 118.1(10) . . ?
O1 C1 C6 124.8(9) . . ?
C2 C1 C6 117.1(10) . . ?
C3 C2 C1 121.9(12) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.5(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 119.7(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.3(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C1 125.8(9) . . ?
C7 C6 C5 115.6(10) . . ?
C1 C6 C5 118.5(10) . . ?
N1 C7 C6 125.5(9) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C9 C8 N1 110.9(9) . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 N2 110.9(9) . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 126.5(10) . . ?
N2 C10 H10 116.8 . . ?
C11 C10 H10 116.8 . . ?
C10 C11 C12 117.8(12) . . ?
C10 C11 C16 124.9(9) . . ?
C12 C11 C16 117.2(12) . . ?
C13 C12 C11 124.2(15) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C12 C13 C14 118.9(13) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.0(13) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 123.1(14) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
O2 C16 C15 117.7(10) . . ?
O2 C16 C11 125.8(9) . . ?
C15 C16 C11 116.5(10) . . ?
C18 C17 N3 117.1(9) . . ?
C18 C17 H17A 108.0 . . ?
N3 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
N3 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C19 114.5(12) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 118.7(17) . . ?
C20 C19 H19A 107.6 . . ?
C18 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
C18 C19 H19B 107.6 . . ?
H19A C19 H19B 107.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 117.2(11) . . ?
C22 C21 H21A 108.0 . . ?
N3 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
N3 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C21 118.0(14) . . ?
C23 C22 H22A 107.8 . . ?
C21 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C21 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C22 C23 C24 118.0(15) . . ?
C22 C23 H23A 107.8 . . ?
C24 C23 H23A 107.8 . . ?
C22 C23 H23B 107.8 . . ?
C24 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 120.5(13) . . ?
C26 C25 H25A 107.2 . . ?
N3 C25 H25A 107.2 . . ?
C26 C25 H25B 107.2 . . ?
N3 C25 H25B 107.2 . . ?
H25A C25 H25B 106.8 . . ?
C25 C26 C27 114.2(15) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 116.4(14) . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 122.7(16) . . ?
C30 C29 H29A 106.6 . . ?
N3 C29 H29A 106.6 . . ?
C30 C29 H29B 106.6 . . ?
N3 C29 H29B 106.6 . . ?
H29A C29 H29B 106.6 . . ?
C29 C30 C31 107.8(17) . . ?
C29 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.5 . . ?
C32 C31 C30 91.9(17) . . ?
C32 C31 H31A 113.3 . . ?
C30 C31 H31A 113.3 . . ?
C32 C31 H31B 113.3 . . ?
C30 C31 H31B 113.3 . . ?
H31A C31 H31B 110.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 1.984(7) . ?
Ru1 N2 1.992(8) . ?
Ru1 O1 2.029(6) . ?
Ru1 O2 2.040(6) . ?
Ru1 Cl2 2.378(2) . ?
Ru1 Cl1 2.386(2) . ?
O1 C1 1.302(10) . ?
O2 C16 1.311(11) . ?
N1 C7 1.283(11) . ?
N1 C8 1.475(12) . ?
N2 C10 1.270(12) . ?
N2 C9 1.479(13) . ?
N3 C21 1.505(13) . ?
N3 C29 1.522(15) . ?
N3 C25 1.536(13) . ?
N3 C17 1.546(12) . ?
C1 C2 1.418(13) . ?
C1 C6 1.423(13) . ?
C2 C3 1.355(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.443(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.405(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.421(15) . ?
C11 C16 1.434(15) . ?
C12 C13 1.341(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.414(14) . ?
C15 H15 0.9300 . ?
C17 C18 1.460(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.533(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.34(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.453(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.415(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.498(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.415(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.449(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.357(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.392(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.516(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.392(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C21 H21B Cl1 2_645 0.97 2.83 3.724(13) 154 ?
C30 H30A Cl1 . 0.97 2.77 3.701(18) 161 ?
