#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:15:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347411.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_4347411
loop_
_publ_author_name
'Jeong, So Yi'
'Lalancette, Roger A.'
'Lin, Huina'
'Lupinska, Patrycja'
'Shipman, Patrick O.'
'John, Alexandra'
'Sheridan, John B.'
'Jäkle, Frieder'
_publ_section_title
;
 "Third-Generation"-Type Functional Tris(2-pyridyl)borate
 Ligands and Their Transition-Metal Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3605
_journal_page_last               3615
_journal_paper_doi               10.1021/acs.inorgchem.6b00124
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C42 H40 B3 Br N6 O2 Ru), 2(C7 H8), C7'
_chemical_formula_sum            'C105 H96 B6 Br2 N12 O4 Ru2'
_chemical_formula_weight         2016.76
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.766(2)
_cell_angle_beta                 94.743(2)
_cell_angle_gamma                94.685(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1544(3)
_cell_length_b                   12.3906(3)
_cell_length_c                   15.7667(4)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      2.83
_cell_volume                     2339.81(10)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21699
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.683
_diffrn_reflns_theta_min         2.835
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.088
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   0.782
_exptl_transmission_factor_min   0.555
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0540
_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)+(0.0954P)²+2.6230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6404
_reflns_number_total             7770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00124_si_002.cif
_cod_data_source_block           RuTpybBpinTpybBr
_cod_original_cell_volume        2339.8(1)
_cod_database_code               4347411
_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.
;
_exptl_absorpt_special_details
'crystal mounted on a Cryoloop using Paratone-N'
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
Ru1 Ru 0.64120(3) 0.26849(3) 0.67313(2) 0.02060(13) Uani 1 1 d . . .
Br1 Br 0.93391(5) -0.00423(5) 0.61174(4) 0.03662(18) Uani 1 1 d . . .
O1 O 0.1749(3) 0.8890(3) 0.8329(2) 0.0301(8) Uani 1 1 d . . .
O2 O 0.3388(3) 0.9191(3) 0.9189(2) 0.0323(8) Uani 1 1 d . . .
N1 N 0.6345(3) 0.1098(3) 0.7019(2) 0.0247(9) Uani 1 1 d . . .
N2 N 0.6845(3) 0.2119(3) 0.5521(2) 0.0244(9) Uani 1 1 d . . .
N3 N 0.8075(3) 0.2908(3) 0.7163(2) 0.0255(9) Uani 1 1 d . . .
N4 N 0.6434(3) 0.4244(3) 0.6413(2) 0.0219(9) Uani 1 1 d . . .
N5 N 0.5994(3) 0.3207(3) 0.7937(2) 0.0220(9) Uani 1 1 d . . .
N6 N 0.4722(3) 0.2508(3) 0.6315(2) 0.0236(9) Uani 1 1 d . . .
B1 B 0.8165(5) 0.1043(5) 0.6347(4) 0.0296(13) Uani 1 1 d . . .
B2 B 0.4622(5) 0.4352(4) 0.7183(3) 0.0220(11) Uani 1 1 d . . .
B3 B 0.2730(5) 0.8490(5) 0.8590(4) 0.0271(13) Uani 1 1 d . . .
C1 C 0.7170(4) 0.0459(4) 0.6802(3) 0.0280(11) Uani 1 1 d . . .
C2 C 0.7078(5) -0.0623(4) 0.6962(4) 0.0364(13) Uani 1 1 d . . .
H2 H 0.7630 -0.1081 0.6790 0.044 Uiso 1 1 calc R U .
C3 C 0.6214(5) -0.1043(4) 0.7358(4) 0.0411(14) Uani 1 1 d . . .
H3 H 0.6171 -0.1781 0.7471 0.049 Uiso 1 1 calc R U .
C4 C 0.5387(5) -0.0367(4) 0.7598(4) 0.0365(13) Uani 1 1 d . . .
H4 H 0.4777 -0.0630 0.7879 0.044 Uiso 1 1 calc R U .
C5 C 0.5495(4) 0.0678(4) 0.7410(3) 0.0285(11) Uani 1 1 d . . .
H5 H 0.4938 0.1139 0.7564 0.034 Uiso 1 1 calc R U .
C6 C 0.7664(4) 0.1434(4) 0.5449(3) 0.0271(11) Uani 1 1 d . . .
C7 C 0.8036(5) 0.1144(4) 0.4649(3) 0.0344(12) Uani 1 1 d . . .
H7 H 0.8630 0.0694 0.4602 0.041 Uiso 1 1 calc R U .
C8 C 0.7552(5) 0.1505(5) 0.3925(3) 0.0387(14) Uani 1 1 d . . .
H8 H 0.7808 0.1304 0.3380 0.046 Uiso 1 1 calc R U .
C9 C 0.6689(5) 0.2163(5) 0.4002(3) 0.0362(13) Uani 1 1 d . . .
H9 H 0.6323 0.2401 0.3512 0.043 Uiso 1 1 calc R U .
C10 C 0.6375(4) 0.2462(4) 0.4813(3) 0.0284(11) Uani 1 1 d . . .
H10 H 0.5799 0.2932 0.4872 0.034 Uiso 1 1 calc R U .
C11 C 0.8760(4) 0.2117(4) 0.6950(3) 0.0265(11) Uani 1 1 d . . .
C12 C 0.9882(5) 0.2315(5) 0.7239(3) 0.0356(13) Uani 1 1 d . . .
H12 H 1.0365 0.1770 0.7095 0.043 Uiso 1 1 calc R U .
C13 C 1.0311(5) 0.3275(5) 0.7727(4) 0.0375(13) Uani 1 1 d . . .
H13 H 1.1080 0.3396 0.7911 0.045 Uiso 1 1 calc R U .
C14 C 0.9597(5) 0.4067(5) 0.7946(3) 0.0349(13) Uani 1 1 d . . .
H14 H 0.9861 0.4734 0.8290 0.042 Uiso 1 1 calc R U .
C15 C 0.8495(4) 0.3847(4) 0.7646(3) 0.0295(11) Uani 1 1 d . . .
H15 H 0.8004 0.4385 0.7787 0.035 Uiso 1 1 calc R U .
C16 C 0.5584(4) 0.4846(4) 0.6612(3) 0.0230(10) Uani 1 1 d . . .
C17 C 0.5520(4) 0.5838(4) 0.6273(3) 0.0277(11) Uani 1 1 d . . .
H17 H 0.4912 0.6252 0.6383 0.033 Uiso 1 1 calc R U .
C18 C 0.6320(4) 0.6229(4) 0.5783(3) 0.0323(12) Uani 1 1 d . . .
H18 H 0.6263 0.6904 0.5560 0.039 Uiso 1 1 calc R U .
C19 C 0.7199(5) 0.5627(4) 0.5622(3) 0.0327(12) Uani 1 1 d . . .
H19 H 0.7771 0.5883 0.5300 0.039 Uiso 1 1 calc R U .
C20 C 0.7224(4) 0.4633(4) 0.5947(3) 0.0264(11) Uani 1 1 d . . .
H20 H 0.7825 0.4208 0.5837 0.032 Uiso 1 1 calc R U .
C21 C 0.5165(4) 0.3868(4) 0.8034(3) 0.0232(10) Uani 1 1 d . . .
C22 C 0.4764(4) 0.4042(4) 0.8839(3) 0.0266(11) Uani 1 1 d . . .
H22 H 0.4165 0.4480 0.8910 0.032 Uiso 1 1 calc R U .
C23 C 0.5215(5) 0.3594(4) 0.9534(3) 0.0330(13) Uani 1 1 d . . .
H23 H 0.4924 0.3711 1.0075 0.040 Uiso 1 1 calc R U .
C24 C 0.6094(5) 0.2974(4) 0.9429(3) 0.0318(12) Uani 1 1 d . . .
H24 H 0.6437 0.2674 0.9900 0.038 Uiso 1 1 calc R U .
C25 C 0.6468(5) 0.2798(4) 0.8627(3) 0.0304(12) Uani 1 1 d . . .
H25 H 0.7079 0.2376 0.8554 0.036 Uiso 1 1 calc R U .
C26 C 0.4023(4) 0.3269(4) 0.6577(3) 0.0240(11) Uani 1 1 d . . .
C27 C 0.2888(4) 0.3036(4) 0.6307(3) 0.0303(12) Uani 1 1 d . . .
H27 H 0.2388 0.3538 0.6506 0.036 Uiso 1 1 calc R U .
C28 C 0.2471(5) 0.2117(4) 0.5772(4) 0.0351(13) Uani 1 1 d . . .
H28 H 0.1700 0.1986 0.5597 0.042 Uiso 1 1 calc R U .
C29 C 0.3211(5) 0.1381(4) 0.5489(3) 0.0323(12) Uani 1 1 d . . .
H29 H 0.2959 0.0745 0.5103 0.039 Uiso 1 1 calc R U .
C30 C 0.4306(4) 0.1594(4) 0.5781(3) 0.0277(11) Uani 1 1 d . . .
H30 H 0.4803 0.1078 0.5603 0.033 Uiso 1 1 calc R U .
C31 C 0.3925(4) 0.5373(4) 0.7524(3) 0.0228(10) Uani 1 1 d . . .
C32 C 0.4591(4) 0.6226(4) 0.8058(3) 0.0261(11) Uani 1 1 d . . .
H32 H 0.5353 0.6135 0.8186 0.031 Uiso 1 1 calc R U .
C33 C 0.4201(4) 0.7164(4) 0.8396(3) 0.0250(11) Uani 1 1 d . . .
H33 H 0.4693 0.7691 0.8759 0.030 Uiso 1 1 calc R U .
C34 C 0.3104(4) 0.7375(4) 0.8226(3) 0.0267(11) Uani 1 1 d . . .
C35 C 0.2438(4) 0.6566(4) 0.7702(3) 0.0324(12) Uani 1 1 d . . .
H35 H 0.1680 0.6669 0.7570 0.039 Uiso 1 1 calc R U .
C36 C 0.2845(5) 0.5598(4) 0.7358(3) 0.0316(12) Uani 1 1 d . . .
H36 H 0.2351 0.5074 0.6994 0.038 Uiso 1 1 calc R U .
C37 C 0.1839(5) 1.0049(4) 0.8689(3) 0.0329(12) Uani 1 1 d . . .
C38 C 0.2239(5) 1.0693(5) 0.7991(4) 0.0431(15) Uani 1 1 d . . .
H38A H 0.2983 1.0508 0.7869 0.065 Uiso 1 1 calc R U .
H38B H 0.2262 1.1476 0.8186 0.065 Uiso 1 1 calc R U .
H38C H 0.1729 1.0511 0.7470 0.065 Uiso 1 1 calc R U .
C39 C 0.0702(5) 1.0326(5) 0.8902(4) 0.0457(15) Uani 1 1 d . . .
H39A H 0.0212 1.0284 0.8371 0.069 Uiso 1 1 calc R U .
H39B H 0.0752 1.1068 0.9207 0.069 Uiso 1 1 calc R U .
H39C H 0.0402 0.9808 0.9266 0.069 Uiso 1 1 calc R U .
C40 C 0.2723(5) 1.0088(4) 0.9476(4) 0.0375(13) Uani 1 1 d . . .
C41 C 0.2231(6) 0.9783(5) 1.0287(4) 0.0507(16) Uani 1 1 d . . .
H41A H 0.1721 0.9120 1.0143 0.076 Uiso 1 1 calc R U .
H41B H 0.1828 1.0381 1.0530 0.076 Uiso 1 1 calc R U .
H41C H 0.2830 0.9651 1.0708 0.076 Uiso 1 1 calc R U .
C42 C 0.3496(6) 1.1117(5) 0.9662(5) 0.0559(18) Uani 1 1 d . . .
H42A H 0.4003 1.1075 1.0171 0.084 Uiso 1 1 calc R U .
H42B H 0.3064 1.1746 0.9765 0.084 Uiso 1 1 calc R U .
H42C H 0.3925 1.1200 0.9170 0.084 Uiso 1 1 calc R U .
C43 C 0.8900(9) 0.7096(7) 0.8487(6) 0.079(3) Uani 1 1 d . . .
H43 H 0.9049 0.7493 0.8010 0.095 Uiso 0.412 1 d . U P
C44 C 0.9741(6) 0.7092(6) 0.9178(5) 0.061(2) Uani 1 1 d . . .
H44 H 1.0450 0.7477 0.9177 0.073 Uiso 1 1 calc R U .
C45 C 0.9502(7) 0.6527(6) 0.9830(5) 0.0614(19) Uani 1 1 d . . .
H45 H 1.0050 0.6517 1.0295 0.074 Uiso 1 1 calc R U .
C46 C 0.8481(7) 0.5965(7) 0.9836(6) 0.071(2) Uani 1 1 d . . .
H46 H 0.8339 0.5551 1.0319 0.085 Uiso 0.588 1 d . U P
C47 C 0.7689(7) 0.5973(7) 0.9208(7) 0.081(3) Uani 1 1 d . . .
H47 H 0.6982 0.5597 0.9236 0.097 Uiso 1 1 calc R U .
C48 C 0.7875(7) 0.6505(7) 0.8534(7) 0.076(3) Uani 1 1 d . . .
H48 H 0.7304 0.6482 0.8080 0.091 Uiso 1 1 calc R U .
C49 C 0.9058(11) 0.7620(11) 0.7800(9) 0.067(4) Uani 0.588 1 d . . P
H49A H 0.8698 0.7173 0.7282 0.101 Uiso 0.588 1 calc R U P
H49B H 0.9854 0.7747 0.7747 0.101 Uiso 0.588 1 calc R U P
H49C H 0.8736 0.8321 0.7872 0.101 Uiso 0.588 1 calc R U P
C49A C 0.8032(16) 0.5254(19) 1.0336(13) 0.080(6) Uani 0.412 1 d . . P
H49D H 0.7799 0.5661 1.0851 0.119 Uiso 0.412 1 calc R U P
H49E H 0.8587 0.4768 1.0504 0.119 Uiso 0.412 1 calc R U P
H49F H 0.7389 0.4819 1.0014 0.119 Uiso 0.412 1 calc R U P
C100 C 1.0053(6) 0.4527(13) 0.5631(7) 0.085(3) Uani 1 1 d . . .
C101 C 1.0128(8) 0.6558(12) 0.5788(9) 0.108(4) Uani 1 1 d . . .
C102 C 1.0131(11) 0.5559(19) 0.6112(13) 0.080(6) Uani 0.5 1 d . . P
C103 C 1.0059(13) 0.649(2) 0.4852(17) 0.099(8) Uani 0.5 1 d . . P
C104 C 0.9935(12) 0.449(2) 0.4701(13) 0.098(9) Uani 0.5 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Ru1 N5 90.81(14) . .
N4 Ru1 N3 91.77(16) . .
N5 Ru1 N3 90.71(16) . .
N4 Ru1 N1 178.01(15) . .
N5 Ru1 N1 90.10(15) . .
N3 Ru1 N1 89.99(16) . .
N4 Ru1 N2 90.61(15) . .
N5 Ru1 N2 178.54(14) . .
N3 Ru1 N2 88.90(16) . .
N1 Ru1 N2 88.49(15) . .
N4 Ru1 N6 86.95(15) . .
N5 Ru1 N6 88.05(15) . .
N3 Ru1 N6 178.20(15) . .
N1 Ru1 N6 91.31(16) . .
N2 Ru1 N6 92.37(16) . .
B3 O1 C37 106.6(4) . .
B3 O2 C40 107.2(4) . .
C5 N1 C1 119.3(4) . .
C5 N1 Ru1 121.0(3) . .
C1 N1 Ru1 119.7(3) . .
C10 N2 C6 119.3(4) . .
C10 N2 Ru1 121.2(3) . .
C6 N2 Ru1 119.4(3) . .
C15 N3 C11 119.6(4) . .
C15 N3 Ru1 120.0(3) . .
C11 N3 Ru1 120.4(3) . .
C20 N4 C16 120.3(4) . .
C20 N4 Ru1 120.6(3) . .
C16 N4 Ru1 118.9(3) . .
C21 N5 C25 120.0(4) . .
C21 N5 Ru1 119.9(3) . .
C25 N5 Ru1 119.7(3) . .
C30 N6 C26 119.5(4) . .
C30 N6 Ru1 118.6(3) . .
C26 N6 Ru1 121.9(3) . .
C1 B1 C11 111.5(4) . .
C1 B1 C6 109.5(4) . .
C11 B1 C6 107.6(4) . .
C1 B1 Br1 109.2(3) . .
C11 B1 Br1 108.5(4) . .
C6 B1 Br1 110.5(3) . .
C26 B2 C31 122.0(4) . .
C26 B2 C21 103.8(4) . .
C31 B2 C21 107.3(4) . .
C26 B2 C16 104.6(4) . .
C31 B2 C16 107.1(4) . .
C21 B2 C16 112.0(4) . .
O2 B3 O1 113.6(5) . .
O2 B3 C34 121.6(5) . .
O1 B3 C34 124.7(5) . .
N1 C1 C2 118.6(5) . .
N1 C1 B1 115.6(4) . .
C2 C1 B1 125.7(4) . .
C3 C2 C1 121.6(5) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 119.0(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 117.4(5) . .
C5 C4 H4 121.3 . .
C3 C4 H4 121.3 . .
N1 C5 C4 123.9(5) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N2 C6 C7 119.6(5) . .
N2 C6 B1 115.5(4) . .
C7 C6 B1 124.8(5) . .
C8 C7 C6 120.7(5) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 119.1(5) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C10 C9 C8 118.2(5) . .
C10 C9 H9 120.9 . .
C8 C9 H9 120.9 . .
N2 C10 C9 123.0(5) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N3 C11 C12 118.3(5) . .
N3 C11 B1 115.0(4) . .
C12 C11 B1 126.7(5) . .
C13 C12 C11 122.0(5) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 118.9(5) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C15 C14 C13 117.6(5) . .
C15 C14 H14 121.2 . .
C13 C14 H14 121.2 . .
N3 C15 C14 123.5(5) . .
N3 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
N4 C16 C17 118.0(4) . .
N4 C16 B2 119.4(4) . .
C17 C16 B2 122.4(4) . .
C18 C17 C16 121.7(5) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C19 C18 C17 119.1(5) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C20 117.9(5) . .
C18 C19 H19 121.1 . .
C20 C19 H19 121.1 . .
N4 C20 C19 122.9(5) . .
N4 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
N5 C21 C22 118.2(4) . .
N5 C21 B2 118.4(4) . .
C22 C21 B2 123.2(4) . .
C23 C22 C21 121.8(5) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C24 C23 C22 118.7(4) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C25 118.7(5) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
N5 C25 C24 122.4(5) . .
N5 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
N6 C26 C27 117.4(4) . .
N6 C26 B2 115.2(4) . .
C27 C26 B2 127.4(4) . .
C28 C27 C26 123.0(5) . .
C28 C27 H27 118.5 . .
C26 C27 H27 118.5 . .
C27 C28 C29 118.1(5) . .
C27 C28 H28 120.9 . .
C29 C28 H28 120.9 . .
C30 C29 C28 118.5(5) . .
C30 C29 H29 120.8 . .
C28 C29 H29 120.8 . .
N6 C30 C29 123.5(5) . .
N6 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
C36 C31 C32 113.5(4) . .
C36 C31 B2 133.0(5) . .
C32 C31 B2 113.4(4) . .
C33 C32 C31 123.8(5) . .
C33 C32 H32 118.1 . .
C31 C32 H32 118.1 . .
C32 C33 C34 121.9(5) . .
C32 C33 H33 119.1 . .
C34 C33 H33 119.1 . .
C35 C34 C33 115.7(5) . .
C35 C34 B3 125.0(5) . .
C33 C34 B3 119.2(5) . .
C34 C35 C36 122.1(5) . .
C34 C35 H35 118.9 . .
C36 C35 H35 118.9 . .
C31 C36 C35 123.0(5) . .
C31 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
O1 C37 C39 107.7(4) . .
O1 C37 C38 106.4(4) . .
C39 C37 C38 110.8(5) . .
O1 C37 C40 102.3(4) . .
C39 C37 C40 115.5(5) . .
C38 C37 C40 113.2(5) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O2 C40 C42 107.5(5) . .
O2 C40 C41 106.2(4) . .
C42 C40 C41 111.5(5) . .
O2 C40 C37 101.7(4) . .
C42 C40 C37 115.3(5) . .
C41 C40 C37 113.5(5) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C49 C43 C48 119.4(11) . .
C49 C43 C44 123.1(11) . .
C48 C43 C44 117.5(8) . .
C49 C43 H43 3.0 . .
C48 C43 H43 122.3 . .
C44 C43 H43 120.2 . .
C45 C44 C43 118.3(8) . .
C45 C44 H44 120.8 . .
C43 C44 H44 120.8 . .
C44 C45 C46 121.2(8) . .
C44 C45 H45 119.4 . .
C46 C45 H45 119.4 . .
C47 C46 C49A 103.4(12) . .
C47 C46 C45 121.3(9) . .
C49A C46 C45 135.0(13) . .
C47 C46 H46 119.7 . .
C49A C46 H46 16.9 . .
C45 C46 H46 119.0 . .
C46 C47 C48 120.7(9) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C47 C48 C43 121.0(9) . .
C47 C48 H48 119.5 . .
C43 C48 H48 119.5 . .
C43 C49 H43 7.6 . .
C43 C49 H49A 109.5 . .
H43 C49 H49A 116.3 . .
C43 C49 H49B 109.5 . .
H43 C49 H49B 103.0 . .
H49A C49 H49B 109.5 . .
C43 C49 H49C 109.5 . .
H43 C49 H49C 108.9 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C46 C49A H46 34.5 . .
C46 C49A H49D 109.5 . .
H46 C49A H49D 90.8 . .
C46 C49A H49E 109.5 . .
H46 C49A H49E 90.0 . .
H49D C49A H49E 109.5 . .
C46 C49A H49F 109.5 . .
H46 C49A H49F 144.0 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
C104 C100 C103 125.0(16) 2_766 2_766
C104 C100 C102 54.4(12) 2_766 .
C103 C100 C102 178.2(12) 2_766 .
C104 C100 C104 63(2) 2_766 .
C103 C100 C104 62.4(16) 2_766 .
C102 C100 C104 116.9(18) . .
C102 C101 C104 53.7(14) . 2_766
C102 C101 C103 115.2(19) . .
C104 C101 C103 61.5(16) 2_766 .
C104 C102 C101 64.3(16) 2_766 .
C104 C102 C100 62.1(18) 2_766 .
C101 C102 C100 126.4(17) . .
C100 C103 C101 119.0(17) 2_766 .
C100 C103 C104 61.1(16) 2_766 2_766
C101 C103 C104 57.9(12) . 2_766
C102 C104 C100 63.5(16) 2_766 2_766
C102 C104 C101 62.0(17) 2_766 2_766
C100 C104 C101 125.5(18) 2_766 2_766
C102 C104 C100 178(2) 2_766 .
C100 C104 C100 117(2) 2_766 .
C101 C104 C100 117(2) 2_766 .
C102 C104 C103 123(3) 2_766 2_766
C100 C104 C103 174(2) 2_766 2_766
C101 C104 C103 60.6(19) 2_766 2_766
C100 C104 C103 56.4(14) . 2_766
C102 C104 C104 125(3) 2_766 2_766
C100 C104 C104 61(2) 2_766 2_766
C101 C104 C104 173(3) 2_766 2_766
C100 C104 C104 56.3(14) . 2_766
C103 C104 C104 113(2) 2_766 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 2.051(4) .
Ru1 N5 2.053(4) .
Ru1 N3 2.065(4) .
Ru1 N1 2.066(4) .
Ru1 N2 2.079(4) .
Ru1 N6 2.090(4) .
Br1 B1 2.064(5) .
O1 B3 1.378(7) .
O1 C37 1.472(6) .
O2 B3 1.361(7) .
O2 C40 1.477(6) .
N1 C5 1.346(6) .
N1 C1 1.368(6) .
N2 C10 1.341(6) .
N2 C6 1.363(6) .
N3 C15 1.351(7) .
N3 C11 1.366(6) .
N4 C20 1.348(6) .
N4 C16 1.358(6) .
N5 C21 1.357(6) .
N5 C25 1.359(6) .
N6 C30 1.363(6) .
N6 C26 1.371(6) .
B1 C1 1.619(8) .
B1 C11 1.622(8) .
B1 C6 1.637(8) .
B2 C26 1.633(7) .
B2 C31 1.642(7) .
B2 C21 1.645(7) .
B2 C16 1.655(7) .
B3 C34 1.551(7) .
C1 C2 1.390(7) .
C2 C3 1.364(8) .
C2 H2 0.9500 .
C3 C4 1.407(8) .
C3 H3 0.9500 .
C4 C5 1.360(7) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.391(7) .
C7 C8 1.379(8) .
C7 H7 0.9500 .
C8 C9 1.385(8) .
C8 H8 0.9500 .
C9 C10 1.382(7) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.394(7) .
C12 C13 1.377(8) .
C12 H12 0.9500 .
C13 C14 1.394(8) .
C13 H13 0.9500 .
C14 C15 1.378(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.402(6) .
C17 C18 1.383(7) .
C17 H17 0.9500 .
C18 C19 1.376(7) .
C18 H18 0.9500 .
C19 C20 1.390(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.396(6) .
C22 C23 1.380(7) .
C22 H22 0.9500 .
C23 C24 1.376(7) .
C23 H23 0.9500 .
C24 C25 1.378(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.406(7) .
C27 C28 1.369(7) .
C27 H27 0.9500 .
C28 C29 1.394(8) .
C28 H28 0.9500 .
C29 C30 1.366(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.375(7) .
C31 C32 1.421(7) .
C32 C33 1.358(7) .
C32 H32 0.9500 .
C33 C34 1.391(7) .
C33 H33 0.9500 .
C34 C35 1.379(7) .
C35 C36 1.402(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C39 1.506(8) .
C37 C38 1.522(8) .
C37 C40 1.567(8) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C42 1.505(8) .
C40 C41 1.529(8) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C49 1.345(15) .
C43 C48 1.405(12) .
C43 C44 1.431(12) .
C43 H43 0.9675 .
C44 C45 1.348(10) .
C44 H44 0.9500 .
C45 C46 1.374(11) .
C45 H45 0.9500 .
C46 C47 1.323(12) .
C46 C49A 1.36(2) .
C46 H46 0.9869 .
C47 C48 1.341(13) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 H43 0.3826 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49A H46 0.5069 .
C49A H49D 0.9800 .
C49A H49E 0.9800 .
C49A H49F 0.9800 .
C100 C104 1.38(3) 2_766
C100 C103 1.39(3) 2_766
C100 C102 1.40(3) .
C100 C104 1.46(2) .
C101 C102 1.39(2) .
C101 C104 1.42(3) 2_766
C101 C103 1.46(3) .
C102 C104 1.27(3) 2_766
C103 C100 1.39(3) 2_766
C103 C104 1.47(4) 2_766
C104 C102 1.27(3) 2_766
C104 C100 1.38(3) 2_766
C104 C101 1.42(3) 2_766
C104 C103 1.47(4) 2_766
C104 C104 1.48(6) 2_766
