#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320044.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_4320044
loop_
_publ_author_name
'Pierre D. Harvey'
'Nathalie Proulx'
'Geneviève Martin'
'Marc Drouin'
'Daniel J. Nurco'
'Kevin M. Smith'
'Frédéric Bolze'
'Claude P. Gros'
'Roger Guilard'
_publ_section_title
;
 Preparation, Characterization, and Luminescence Properties of
 Gallium-Metal Face-to-Face Diporphyrins (M = H2, GaL, Ru(CO)(OH), Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4134
_journal_page_last               4142
_journal_paper_doi               10.1021/ic001446j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C79 H79 Ga N8 O2 Ru, 1.6(C H2 Cl2)'
_chemical_formula_sum            'C80.6 H82.2 Cl3.2 Ga N8 O2 Ru'
_chemical_formula_weight         1479.23
_chemical_name_common            'DPA [Ga-OH-Ru-CO]'
_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                 110.725(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.011(3)
_cell_length_b                   11.797(3)
_cell_length_c                   30.347(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      30
_cell_volume                     7370(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       'theta-omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26844
_diffrn_reflns_theta_full        69.84
_diffrn_reflns_theta_max         69.84
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.167
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         13955
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2929
_reflns_number_gt                8580
_reflns_number_total             13966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001446j_2.cif
_cod_data_source_block           dpa-ga-ru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4320044
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
Ru Ru 0.72355(3) 1.07232(5) 0.784152(19) 0.04351(19) Uani 1 1 d . . .
Ga Ga 0.83332(4) 0.86164(8) 0.74408(3) 0.0466(3) Uani 1 1 d . . .
C1 C 0.4959(4) 1.1183(8) 0.6110(3) 0.065(2) Uani 1 1 d . . .
H1 H 0.4941 1.1817 0.6287 0.078 Uiso 1 1 calc . . .
C2 C 0.4456(5) 1.0993(10) 0.5674(3) 0.075(3) Uani 1 1 d . . .
H2 H 0.4121 1.1516 0.5561 0.089 Uiso 1 1 calc . . .
C3 C 0.4460(4) 1.0049(10) 0.5421(3) 0.071(3) Uani 1 1 d . . .
H3 H 0.4117 0.9917 0.5141 0.085 Uiso 1 1 calc . . .
C4 C 0.4982(4) 0.9253(9) 0.5577(3) 0.061(2) Uani 1 1 d . . .
C5 C 0.5004(4) 0.8277(9) 0.5330(3) 0.069(2) Uani 1 1 d . . .
H5 H 0.4659 0.8117 0.5053 0.082 Uiso 1 1 calc . . .
C6 C 0.5525(4) 0.7526(8) 0.5481(3) 0.062(2) Uani 1 1 d . . .
C7 C 0.5557(6) 0.6523(11) 0.5233(4) 0.091(4) Uani 1 1 d . . .
H7 H 0.5206 0.6331 0.4966 0.110 Uiso 1 1 calc . . .
C8 C 0.6091(7) 0.5828(10) 0.5377(4) 0.094(4) Uani 1 1 d . . .
H8 H 0.6097 0.5169 0.5210 0.113 Uiso 1 1 calc . . .
C9 C 0.6622(6) 0.6118(8) 0.5773(4) 0.076(3) Uani 1 1 d . . .
H9 H 0.6989 0.5660 0.5861 0.091 Uiso 1 1 calc . . .
C10 C 0.6620(4) 0.7046(8) 0.6035(3) 0.061(2) Uani 1 1 d . . .
C11 C 0.6072(4) 0.7789(8) 0.5897(3) 0.057(2) Uani 1 1 d . . .
C12 C 0.6039(4) 0.8756(8) 0.6149(3) 0.0530(19) Uani 1 1 d . . .
H12 H 0.6386 0.8913 0.6425 0.064 Uiso 1 1 calc . . .
C13 C 0.5517(4) 0.9500(7) 0.6012(3) 0.0491(18) Uani 1 1 d . . .
C14 C 0.5471(4) 1.0461(8) 0.6277(3) 0.0526(19) Uani 1 1 d . . .
C15 C 0.7210(4) 0.7398(7) 0.6452(3) 0.0532(19) Uani 1 1 d . . .
C16 C 0.7623(4) 0.8206(7) 0.6372(3) 0.0515(18) Uani 1 1 d . . .
C17 C 0.7599(4) 0.8619(8) 0.5913(3) 0.060(2) Uani 1 1 d . . .
C18 C 0.7140(5) 0.8325(10) 0.5419(3) 0.080(3) Uani 1 1 d . . .
H18A H 0.6832 0.7768 0.5439 0.121 Uiso 1 1 calc . . .
H18B H 0.7384 0.8025 0.5239 0.121 Uiso 1 1 calc . . .
H18C H 0.6913 0.8995 0.5269 0.121 Uiso 1 1 calc . . .
C19 C 0.8098(5) 0.9382(8) 0.6003(3) 0.064(2) Uani 1 1 d . . .
C20 C 0.8297(5) 1.0038(10) 0.5647(3) 0.078(3) Uani 1 1 d . . .
H20A H 0.8495 1.0750 0.5784 0.094 Uiso 1 1 calc . . .
H20B H 0.7917 1.0206 0.5373 0.094 Uiso 1 1 calc . . .
C21 C 0.8784(8) 0.9337(15) 0.5498(5) 0.128(6) Uani 1 1 d . . .
H21A H 0.8899 0.9750 0.5267 0.191 Uiso 1 1 calc . . .
H21B H 0.8589 0.8628 0.5367 0.191 Uiso 1 1 calc . . .
H21C H 0.9167 0.9198 0.5769 0.191 Uiso 1 1 calc . . .
C22 C 0.8418(4) 0.9439(7) 0.6509(3) 0.058(2) Uani 1 1 d . . .
C23 C 0.8910(5) 1.0179(9) 0.6723(4) 0.070(3) Uani 1 1 d . . .
H23 H 0.9043 1.0648 0.6528 0.084 Uiso 1 1 calc . . .
C24 C 0.9224(4) 1.0298(8) 0.7195(4) 0.064(2) Uani 1 1 d . . .
C25 C 0.9760(5) 1.1062(9) 0.7414(4) 0.080(3) Uani 1 1 d . . .
C26 C 1.0017(6) 1.1874(12) 0.7132(5) 0.109(4) Uani 1 1 d . . .
H26A H 0.9762 1.1802 0.6803 0.163 Uiso 1 1 calc . . .
H26B H 1.0462 1.1694 0.7182 0.163 Uiso 1 1 calc . . .
H26C H 0.9989 1.2637 0.7232 0.163 Uiso 1 1 calc . . .
C27 C 0.9955(4) 1.0926(8) 0.7883(4) 0.066(2) Uani 1 1 d . . .
C28 C 1.0526(6) 1.1436(10) 0.8257(5) 0.094(4) Uani 1 1 d . . .
H28A H 1.0434 1.1491 0.8546 0.113 Uiso 1 1 calc . . .
H28B H 1.0594 1.2198 0.8164 0.113 Uiso 1 1 calc . . .
C29 C 1.1144(6) 1.0750(13) 0.8351(6) 0.128(6) Uani 1 1 d . . .
H29A H 1.1497 1.1113 0.8593 0.193 Uiso 1 1 calc . . .
H29B H 1.1242 1.0703 0.8067 0.193 Uiso 1 1 calc . . .
H29C H 1.1084 1.0001 0.8452 0.193 Uiso 1 1 calc . . .
C30 C 0.9548(4) 1.0032(8) 0.7961(3) 0.061(2) Uani 1 1 d . . .
C31 C 0.9622(4) 0.9554(8) 0.8383(3) 0.060(2) Uani 1 1 d . . .
H31 H 0.9933 0.9880 0.8645 0.072 Uiso 1 1 calc . . .
C32 C 0.9290(4) 0.8641(8) 0.8467(3) 0.057(2) Uani 1 1 d . . .
C33 C 0.9443(4) 0.8070(9) 0.8908(3) 0.065(2) Uani 1 1 d . . .
C34 C 0.9980(5) 0.8365(11) 0.9343(3) 0.085(3) Uani 1 1 d . . .
H34A H 0.9869 0.8134 0.9612 0.102 Uiso 1 1 calc . . .
H34B H 1.0036 0.9181 0.9358 0.102 Uiso 1 1 calc . . .
C35 C 1.0627(6) 0.7801(16) 0.9376(6) 0.132(6) Uani 1 1 d . . .
H35A H 1.0958 0.8005 0.9669 0.198 Uiso 1 1 calc . . .
H35B H 1.0751 0.8054 0.9120 0.198 Uiso 1 1 calc . . .
H35C H 1.0574 0.6992 0.9361 0.198 Uiso 1 1 calc . . .
C36 C 0.9034(5) 0.7149(9) 0.8824(3) 0.073(3) Uani 1 1 d . . .
C37 C 0.8987(6) 0.6271(12) 0.9169(4) 0.107(5) Uani 1 1 d . . .
H37A H 0.8656 0.5732 0.9010 0.160 Uiso 1 1 calc . . .
H37B H 0.8880 0.6633 0.9415 0.160 Uiso 1 1 calc . . .
H37C H 0.9397 0.5888 0.9302 0.160 Uiso 1 1 calc . . .
C38 C 0.8637(4) 0.7174(8) 0.8332(3) 0.060(2) Uani 1 1 d . . .
C39 C 0.8163(5) 0.6409(8) 0.8106(3) 0.062(2) Uani 1 1 d . . .
H39 H 0.8099 0.5820 0.8289 0.075 Uiso 1 1 calc . . .
C40 C 0.7766(4) 0.6413(8) 0.7636(3) 0.061(2) Uani 1 1 d . . .
C41 C 0.7220(5) 0.5662(8) 0.7435(3) 0.061(2) Uani 1 1 d . . .
C42 C 0.7027(5) 0.4776(9) 0.7716(4) 0.072(3) Uani 1 1 d . . .
H42A H 0.7414 0.4417 0.7932 0.086 Uiso 1 1 calc . . .
H42B H 0.6770 0.4197 0.7504 0.086 Uiso 1 1 calc . . .
C43 C 0.6635(7) 0.5286(11) 0.7994(5) 0.104(4) Uani 1 1 d . . .
H43A H 0.6535 0.4705 0.8179 0.156 Uiso 1 1 calc . . .
H43B H 0.6240 0.5604 0.7779 0.156 Uiso 1 1 calc . . .
H43C H 0.6886 0.5871 0.8198 0.156 Uiso 1 1 calc . . .
C44 C 0.6917(5) 0.5975(8) 0.6986(4) 0.067(2) Uani 1 1 d . . .
C45 C 0.6267(5) 0.5491(10) 0.6671(4) 0.089(3) Uani 1 1 d . . .
H45A H 0.6144 0.5829 0.6364 0.133 Uiso 1 1 calc . . .
H45B H 0.5943 0.5653 0.6805 0.133 Uiso 1 1 calc . . .
H45C H 0.6305 0.4685 0.6644 0.133 Uiso 1 1 calc . . .
C46 C 0.7296(4) 0.6891(7) 0.6886(3) 0.0555(19) Uani 1 1 d . . .
C47 C 0.5997(4) 1.0615(7) 0.6759(3) 0.0500(18) Uani 1 1 d . . .
C48 C 0.6509(4) 1.1373(6) 0.6802(3) 0.0473(17) Uani 1 1 d . . .
C49 C 0.6605(4) 1.2065(8) 0.6424(3) 0.056(2) Uani 1 1 d . . .
C50 C 0.6207(5) 1.2099(10) 0.5911(3) 0.081(3) Uani 1 1 d . . .
H50A H 0.5836 1.1614 0.5849 0.121 Uiso 1 1 calc . . .
H50B H 0.6464 1.1844 0.5732 0.121 Uiso 1 1 calc . . .
H50C H 0.6064 1.2862 0.5821 0.121 Uiso 1 1 calc . . .
C51 C 0.7160(4) 1.2657(7) 0.6627(3) 0.056(2) Uani 1 1 d . . .
C52 C 0.7484(5) 1.3422(9) 0.6391(3) 0.075(3) Uani 1 1 d . . .
H52A H 0.7701 1.4022 0.6609 0.089 Uiso 1 1 calc . . .
H52B H 0.7155 1.3772 0.6123 0.089 Uiso 1 1 calc . . .
C53 C 0.7977(6) 1.2846(12) 0.6223(5) 0.101(4) Uani 1 1 d . . .
H53A H 0.8159 1.3392 0.6070 0.152 Uiso 1 1 calc . . .
H53B H 0.7768 1.2255 0.6005 0.152 Uiso 1 1 calc . . .
H53C H 0.8317 1.2527 0.6488 0.152 Uiso 1 1 calc . . .
C54 C 0.7427(4) 1.2338(7) 0.7117(3) 0.0507(18) Uani 1 1 d . . .
C55 C 0.8014(4) 1.2732(7) 0.7441(3) 0.0552(19) Uani 1 1 d . . .
H55 H 0.8225 1.3287 0.7331 0.066 Uiso 1 1 calc . . .
C56 C 0.8315(4) 1.2402(8) 0.7900(3) 0.059(2) Uani 1 1 d . . .
C57 C 0.8924(4) 1.2885(8) 0.8230(3) 0.060(2) Uani 1 1 d . . .
C58 C 0.9299(5) 1.3802(10) 0.8090(4) 0.088(3) Uani 1 1 d . . .
H58A H 0.9076 1.4006 0.7767 0.132 Uiso 1 1 calc . . .
H58B H 0.9726 1.3529 0.8128 0.132 Uiso 1 1 calc . . .
H58C H 0.9335 1.4455 0.8287 0.132 Uiso 1 1 calc . . .
C59 C 0.9058(5) 1.2337(9) 0.8636(3) 0.072(3) Uani 1 1 d . . .
C60 C 0.9619(6) 1.2503(12) 0.9084(5) 0.111(5) Uani 1 1 d . . .
H60A H 0.9771 1.1766 0.9221 0.133 Uiso 1 1 calc . . .
H60B H 0.9971 1.2857 0.9012 0.133 Uiso 1 1 calc . . .
C61 C 0.9476(9) 1.3191(16) 0.9432(5) 0.152(7) Uani 1 1 d . . .
H61A H 0.9852 1.3225 0.9715 0.228 Uiso 1 1 calc . . .
H61B H 0.9121 1.2861 0.9501 0.228 Uiso 1 1 calc . . .
H61C H 0.9360 1.3943 0.9310 0.228 Uiso 1 1 calc . . .
C62 C 0.8540(4) 1.1501(8) 0.8577(3) 0.058(2) Uani 1 1 d . . .
C63 C 0.8509(4) 1.0745(9) 0.8902(3) 0.066(2) Uani 1 1 d . . .
H63 H 0.8843 1.0777 0.9194 0.079 Uiso 1 1 calc . . .
C64 C 0.8028(4) 0.9910(8) 0.8851(3) 0.057(2) Uani 1 1 d . . .
C65 C 0.8028(5) 0.9095(9) 0.9210(3) 0.072(3) Uani 1 1 d . . .
C66 C 0.8495(6) 0.8997(11) 0.9690(4) 0.090(4) Uani 1 1 d . . .
H66A H 0.8901 0.9348 0.9706 0.108 Uiso 1 1 calc . . .
H66B H 0.8581 0.8201 0.9767 0.108 Uiso 1 1 calc . . .
C67 C 0.8263(9) 0.9538(17) 1.0047(5) 0.148(7) Uani 1 1 d . . .
H67A H 0.8593 0.9472 1.0354 0.222 Uiso 1 1 calc . . .
H67B H 0.7875 0.9166 1.0045 0.222 Uiso 1 1 calc . . .
H67C H 0.8173 1.0325 0.9971 0.222 Uiso 1 1 calc . . .
C68 C 0.7463(5) 0.8449(9) 0.9001(3) 0.068(2) Uani 1 1 d . . .
C69 C 0.7223(6) 0.7499(11) 0.9214(4) 0.098(4) Uani 1 1 d . . .
H69A H 0.6829 0.7204 0.8988 0.148 Uiso 1 1 calc . . .
H69B H 0.7138 0.7768 0.9486 0.148 Uiso 1 1 calc . . .
H69C H 0.7545 0.6911 0.9307 0.148 Uiso 1 1 calc . . .
C70 C 0.7147(4) 0.8891(8) 0.8532(3) 0.056(2) Uani 1 1 d . . .
C71 C 0.6553(4) 0.8528(8) 0.8217(3) 0.058(2) Uani 1 1 d . . .
H71 H 0.6362 0.7930 0.8320 0.070 Uiso 1 1 calc . . .
C72 C 0.6205(4) 0.8934(7) 0.7771(3) 0.0525(19) Uani 1 1 d . . .
C73 C 0.5579(4) 0.8531(8) 0.7480(3) 0.061(2) Uani 1 1 d . . .
C74 C 0.5181(4) 0.7658(9) 0.7622(4) 0.074(3) Uani 1 1 d . . .
H74A H 0.4935 0.7212 0.7349 0.089 Uiso 1 1 calc . . .
H74B H 0.5470 0.7151 0.7854 0.089 Uiso 1 1 calc . . .
C75 C 0.4719(7) 0.8212(14) 0.7827(5) 0.120(5) Uani 1 1 d . . .
H75A H 0.4468 0.7639 0.7909 0.179 Uiso 1 1 calc . . .
H75B H 0.4432 0.8714 0.7598 0.179 Uiso 1 1 calc . . .
H75C H 0.4963 0.8635 0.8103 0.179 Uiso 1 1 calc . . .
C76 C 0.5398(4) 0.9117(8) 0.7076(3) 0.057(2) Uani 1 1 d . . .
C77 C 0.4745(5) 0.8998(11) 0.6683(4) 0.083(3) Uani 1 1 d . . .
H77A H 0.4730 0.9486 0.6426 0.124 Uiso 1 1 calc . . .
H77B H 0.4407 0.9206 0.6798 0.124 Uiso 1 1 calc . . .
H77C H 0.4685 0.8226 0.6576 0.124 Uiso 1 1 calc . . .
C78 C 0.5938(4) 0.9908(7) 0.7106(3) 0.0503(18) Uani 1 1 d . . .
C79 C 0.6829(4) 1.1721(7) 0.8082(3) 0.0549(19) Uani 1 1 d . . .
O1 O 0.7681(3) 0.9537(5) 0.7493(2) 0.0615(15) Uani 1 1 d . . .
O2 O 0.6550(4) 1.2364(7) 0.8237(3) 0.090(2) Uani 1 1 d . . .
N1 N 0.8136(3) 0.8700(6) 0.6729(2) 0.0526(16) Uani 1 1 d . . .
N2 N 0.9107(3) 0.9682(6) 0.7540(2) 0.0525(16) Uani 1 1 d . . .
N3 N 0.8801(3) 0.8094(6) 0.8108(2) 0.0498(15) Uani 1 1 d . . .
N4 N 0.7814(3) 0.7133(6) 0.7296(2) 0.0533(16) Uani 1 1 d . . .
N5 N 0.7025(3) 1.1562(5) 0.7212(2) 0.0461(14) Uani 1 1 d . . .
N6 N 0.8104(3) 1.1591(6) 0.8125(2) 0.0519(15) Uani 1 1 d . . .
N7 N 0.7499(3) 0.9768(6) 0.8447(2) 0.0488(15) Uani 1 1 d . . .
N8 N 0.6409(3) 0.9761(6) 0.7546(2) 0.0469(14) Uani 1 1 d . . .
C80 C 0.2975(15) 0.652(5) 0.0681(17) 0.453(8) Uiso 0.818(11) 1 d PD . .
H80A H 0.3248 0.5896 0.0653 0.543 Uiso 0.82 1 calc P . .
H80B H 0.3207 0.6929 0.0969 0.543 Uiso 0.82 1 calc P . .
Cl1 Cl 0.2324(11) 0.6042(17) 0.0704(7) 0.453(8) Uiso 0.818(11) 1 d PD . .
Cl2 Cl 0.2825(9) 0.7340(17) 0.0240(7) 0.453(8) Uiso 0.818(11) 1 d PD . .
C81 C 0.3893(18) 0.993(3) 0.092(2) 0.453(8) Uiso 0.818(11) 1 d PD . .
H81A H 0.3773 0.9943 0.1201 0.543 Uiso 0.82 1 calc P . .
H81B H 0.3519 1.0163 0.0653 0.543 Uiso 0.82 1 calc P . .
Cl3 Cl 0.4488(11) 1.0770(17) 0.0988(8) 0.453(8) Uiso 0.818(11) 1 d PD . .
Cl4 Cl 0.4125(10) 0.8723(18) 0.0842(7) 0.453(8) Uiso 0.818(11) 1 d PD . .
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'
N N 0.0311 0.0180 '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'
Ga Ga -1.2846 0.7763 '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'
Cl Cl 0.3639 0.7018 '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
C79 Ru N5 94.8(3) . . ?
C79 Ru N7 91.1(3) . . ?
N5 Ru N7 174.1(3) . . ?
C79 Ru N8 92.8(3) . . ?
N5 Ru N8 89.2(2) . . ?
N7 Ru N8 90.8(3) . . ?
C79 Ru N6 91.5(3) . . ?
N5 Ru N6 91.1(3) . . ?
N7 Ru N6 88.4(3) . . ?
N8 Ru N6 175.6(3) . . ?
C79 Ru O1 175.6(3) . . ?
N5 Ru O1 81.4(2) . . ?
N7 Ru O1 92.8(2) . . ?
N8 Ru O1 85.1(2) . . ?
N6 Ru O1 90.6(2) . . ?
O1 Ga N3 103.2(3) . . ?
O1 Ga N1 100.4(3) . . ?
N3 Ga N1 156.3(3) . . ?
O1 Ga N4 97.4(3) . . ?
N3 Ga N4 90.1(3) . . ?
N1 Ga N4 85.5(3) . . ?
O1 Ga N2 104.9(3) . . ?
N3 Ga N2 86.4(3) . . ?
N1 Ga N2 88.8(3) . . ?
N4 Ga N2 157.6(3) . . ?
C14 C1 C2 121.5(9) . . ?
C14 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 120.1(9) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 123.1(8) . . ?
C5 C4 C13 119.1(8) . . ?
C3 C4 C13 117.8(9) . . ?
C4 C5 C6 122.2(8) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 123.1(9) . . ?
C5 C6 C11 119.3(9) . . ?
C7 C6 C11 117.5(9) . . ?
C8 C7 C6 122.0(10) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.4(10) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 122.1(10) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 120.1(9) . . ?
C9 C10 C15 122.2(9) . . ?
C11 C10 C15 117.5(8) . . ?
C12 C11 C10 123.0(8) . . ?
C12 C11 C6 118.1(8) . . ?
C10 C11 C6 118.9(8) . . ?
C13 C12 C11 123.6(7) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 C13 C14 123.8(7) . . ?
C12 C13 C4 117.6(8) . . ?
C14 C13 C4 118.6(7) . . ?
C1 C14 C13 120.5(8) . . ?
C1 C14 C47 122.1(8) . . ?
C13 C14 C47 117.3(7) . . ?
C16 C15 C46 125.2(8) . . ?
C16 C15 C10 117.5(7) . . ?
C46 C15 C10 117.3(8) . . ?
N1 C16 C15 123.6(7) . . ?
N1 C16 C17 110.4(8) . . ?
C15 C16 C17 125.9(8) . . ?
C19 C17 C16 105.9(8) . . ?
C19 C17 C18 123.5(8) . . ?
C16 C17 C18 130.6(9) . . ?
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 C22 107.3(8) . . ?
C17 C19 C20 127.4(9) . . ?
C22 C19 C20 125.3(9) . . ?
C19 C20 C21 110.0(10) . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 126.4(8) . . ?
C23 C22 C19 122.9(8) . . ?
N1 C22 C19 110.6(8) . . ?
C24 C23 C22 126.2(8) . . ?
C24 C23 H23 116.9 . . ?
C22 C23 H23 116.9 . . ?
C23 C24 N2 125.9(9) . . ?
C23 C24 C25 125.2(9) . . ?
N2 C24 C25 108.8(9) . . ?
C27 C25 C24 108.4(9) . . ?
C27 C25 C26 129.0(11) . . ?
C24 C25 C26 122.6(11) . . ?
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 C30 105.9(9) . . ?
C25 C27 C28 128.8(10) . . ?
C30 C27 C28 124.7(10) . . ?
C27 C28 C29 112.6(11) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N2 124.5(8) . . ?
C31 C30 C27 125.4(9) . . ?
N2 C30 C27 109.9(8) . . ?
C30 C31 C32 127.4(8) . . ?
C30 C31 H31 116.3 . . ?
C32 C31 H31 116.3 . . ?
C31 C32 N3 122.3(8) . . ?
C31 C32 C33 125.4(8) . . ?
N3 C32 C33 112.0(8) . . ?
C36 C33 C32 106.0(8) . . ?
C36 C33 C34 128.3(9) . . ?
C32 C33 C34 125.3(9) . . ?
C33 C34 C35 112.8(11) . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 C38 107.1(8) . . ?
C33 C36 C37 128.0(10) . . ?
C38 C36 C37 124.9(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N3 123.5(8) . . ?
C39 C38 C36 125.7(8) . . ?
N3 C38 C36 110.8(8) . . ?
C38 C39 C40 127.4(8) . . ?
C38 C39 H39 116.3 . . ?
C40 C39 H39 116.3 . . ?
N4 C40 C39 126.1(8) . . ?
N4 C40 C41 109.6(8) . . ?
C39 C40 C41 124.2(8) . . ?
C44 C41 C40 107.6(8) . . ?
C44 C41 C42 129.0(9) . . ?
C40 C41 C42 123.2(8) . . ?
C41 C42 C43 111.5(9) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 C46 107.5(8) . . ?
C41 C44 C45 123.7(9) . . ?
C46 C44 C45 128.7(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C15 123.4(8) . . ?
N4 C46 C44 108.3(8) . . ?
C15 C46 C44 128.0(8) . . ?
C78 C47 C48 126.8(7) . . ?
C78 C47 C14 114.5(7) . . ?
C48 C47 C14 118.4(7) . . ?
N5 C48 C47 124.5(7) . . ?
N5 C48 C49 108.1(7) . . ?
C47 C48 C49 127.3(7) . . ?
C51 C49 C48 106.6(7) . . ?
C51 C49 C50 124.3(8) . . ?
C48 C49 C50 129.0(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 C54 107.9(7) . . ?
C49 C51 C52 127.4(8) . . ?
C54 C51 C52 124.5(8) . . ?
C51 C52 C53 114.4(9) . . ?
C51 C52 H52A 108.7 . . ?
C53 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C53 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 C55 125.4(7) . . ?
N5 C54 C51 109.5(7) . . ?
C55 C54 C51 125.2(8) . . ?
C56 C55 C54 128.0(8) . . ?
C56 C55 H55 116.0 . . ?
C54 C55 H55 116.0 . . ?
N6 C56 C55 125.8(8) . . ?
N6 C56 C57 108.8(8) . . ?
C55 C56 C57 125.4(8) . . ?
C59 C57 C56 107.0(8) . . ?
C59 C57 C58 130.2(9) . . ?
C56 C57 C58 122.7(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 C62 107.8(8) . . ?
C57 C59 C60 128.4(10) . . ?
C62 C59 C60 123.8(9) . . ?
C61 C60 C59 114.4(14) . . ?
C61 C60 H60A 108.7 . . ?
C59 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N6 125.7(8) . . ?
C63 C62 C59 126.3(8) . . ?
N6 C62 C59 108.0(8) . . ?
C62 C63 C64 127.6(8) . . ?
C62 C63 H63 116.2 . . ?
C64 C63 H63 116.2 . . ?
N7 C64 C63 123.4(7) . . ?
N7 C64 C65 111.4(8) . . ?
C63 C64 C65 125.2(8) . . ?
C68 C65 C64 104.8(8) . . ?
C68 C65 C66 127.3(10) . . ?
C64 C65 C66 127.9(10) . . ?
C65 C66 C67 112.9(12) . . ?
C65 C66 H66A 109.0 . . ?
C67 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
C67 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 C70 106.9(8) . . ?
C65 C68 C69 127.5(9) . . ?
C70 C68 C69 125.6(9) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N7 C70 C71 124.2(7) . . ?
N7 C70 C68 110.5(7) . . ?
C71 C70 C68 125.2(8) . . ?
C72 C71 C70 128.9(8) . . ?
C72 C71 H71 115.5 . . ?
C70 C71 H71 115.5 . . ?
N8 C72 C71 125.1(7) . . ?
N8 C72 C73 110.3(7) . . ?
C71 C72 C73 124.6(8) . . ?
C76 C73 C72 107.6(8) . . ?
C76 C73 C74 126.8(8) . . ?
C72 C73 C74 125.5(8) . . ?
C75 C74 C73 111.4(10) . . ?
C75 C74 H74A 109.4 . . ?
C73 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 C78 107.2(7) . . ?
C73 C76 C77 124.3(8) . . ?
C78 C76 C77 128.4(8) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 C47 124.8(7) . . ?
N8 C78 C76 106.9(7) . . ?
C47 C78 C76 128.2(7) . . ?
O2 C79 Ru 178.6(8) . . ?
Ga O1 Ru 155.8(3) . . ?
C22 N1 C16 105.7(7) . . ?
C22 N1 Ga 125.4(6) . . ?
C16 N1 Ga 127.7(5) . . ?
C24 N2 C30 106.9(7) . . ?
C24 N2 Ga 125.7(6) . . ?
C30 N2 Ga 126.8(6) . . ?
C38 N3 C32 104.0(7) . . ?
C38 N3 Ga 126.8(6) . . ?
C32 N3 Ga 128.6(6) . . ?
C40 N4 C46 106.9(7) . . ?
C40 N4 Ga 123.6(6) . . ?
C46 N4 Ga 125.9(5) . . ?
C54 N5 C48 107.9(6) . . ?
C54 N5 Ru 124.5(5) . . ?
C48 N5 Ru 127.3(5) . . ?
C56 N6 C62 108.4(7) . . ?
C56 N6 Ru 125.0(5) . . ?
C62 N6 Ru 126.5(6) . . ?
C64 N7 C70 106.4(6) . . ?
C64 N7 Ru 127.9(6) . . ?
C70 N7 Ru 125.6(5) . . ?
C72 N8 C78 108.0(7) . . ?
C72 N8 Ru 125.1(5) . . ?
C78 N8 Ru 126.6(5) . . ?
Cl1 C80 Cl2 109.5(18) . . ?
Cl1 C80 H80A 109.8 . . ?
Cl2 C80 H80A 109.8 . . ?
Cl1 C80 H80B 109.8 . . ?
Cl2 C80 H80B 109.8 . . ?
H80A C80 H80B 108.2 . . ?
Cl4 C81 Cl3 106.5(17) . . ?
Cl4 C81 H81A 110.4 . . ?
Cl3 C81 H81A 110.4 . . ?
Cl4 C81 H81B 110.4 . . ?
Cl3 C81 H81B 110.4 . . ?
H81A C81 H81B 108.6 . . ?
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
Ru C79 1.784(8) . ?
Ru N5 2.055(6) . ?
Ru N7 2.056(6) . ?
Ru N8 2.062(6) . ?
Ru N6 2.068(7) . ?
Ru O1 2.183(5) . ?
Ga O1 1.852(5) . ?
Ga N3 2.016(6) . ?
Ga N1 2.050(7) . ?
Ga N4 2.051(7) . ?
Ga N2 2.052(7) . ?
C1 C14 1.360(11) . ?
C1 C2 1.410(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.355(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.428(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(14) . ?
C4 C13 1.456(11) . ?
C5 C6 1.391(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.418(14) . ?
C6 C11 1.436(11) . ?
C7 C8 1.371(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.353(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.430(12) . ?
C10 C15 1.515(12) . ?
C11 C12 1.389(12) . ?
C12 C13 1.387(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.412(11) . ?
C14 C47 1.522(10) . ?
C15 C16 1.396(12) . ?
C15 C46 1.397(12) . ?
C16 N1 1.386(10) . ?
C16 C17 1.459(11) . ?
C17 C19 1.370(13) . ?
C17 C18 1.523(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C22 1.445(13) . ?
C19 C20 1.515(12) . ?
C20 C21 1.542(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.364(13) . ?
C22 N1 1.372(10) . ?
C23 C24 1.358(13) . ?
C23 H23 0.9300 . ?
C24 N2 1.372(10) . ?
C24 C25 1.446(14) . ?
C25 C27 1.343(15) . ?
C25 C26 1.521(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C30 1.457(12) . ?
C27 C28 1.490(15) . ?
C28 C29 1.521(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.355(12) . ?
C30 N2 1.368(11) . ?
C31 C32 1.374(12) . ?
C31 H31 0.9300 . ?
C32 N3 1.390(10) . ?
C32 C33 1.430(12) . ?
C33 C36 1.376(14) . ?
C33 C34 1.468(13) . ?
C34 C35 1.542(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C38 1.437(12) . ?
C36 C37 1.501(14) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.367(12) . ?
C38 N3 1.395(10) . ?
C39 C40 1.383(12) . ?
C39 H39 0.9300 . ?
C40 N4 1.370(10) . ?
C40 C41 1.443(12) . ?
C41 C44 1.339(13) . ?
C41 C42 1.503(13) . ?
C42 C43 1.528(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C46 1.461(12) . ?
C44 C45 1.523(13) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N4 1.389(10) . ?
C47 C78 1.385(11) . ?
C47 C48 1.408(11) . ?
C48 N5 1.373(9) . ?
C48 C49 1.483(11) . ?
C49 C51 1.351(12) . ?
C49 C50 1.493(12) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C54 1.442(11) . ?
C51 C52 1.482(13) . ?
C52 C53 1.513(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N5 1.371(10) . ?
C54 C55 1.397(11) . ?
C55 C56 1.371(12) . ?
C55 H55 0.9300 . ?
C56 N6 1.351(10) . ?
C56 C57 1.475(11) . ?
C57 C59 1.329(13) . ?
C57 C58 1.510(13) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C62 1.470(12) . ?
C59 C60 1.491(14) . ?
C60 C61 1.45(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.350(13) . ?
C62 N6 1.373(10) . ?
C63 C64 1.414(13) . ?
C63 H63 0.9300 . ?
C64 N7 1.369(10) . ?
C64 C65 1.452(12) . ?
C65 C68 1.403(14) . ?
C65 C66 1.462(13) . ?
C66 C67 1.49(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C70 1.442(11) . ?
C68 C69 1.483(14) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 N7 1.372(11) . ?
C70 C71 1.386(11) . ?
C71 C72 1.384(11) . ?
C71 H71 0.9300 . ?
C72 N8 1.355(10) . ?
C72 C73 1.429(12) . ?
C73 C76 1.341(12) . ?
C73 C74 1.509(12) . ?
C74 C75 1.515(17) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C78 1.487(11) . ?
C76 C77 1.515(12) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 N8 1.381(9) . ?
C79 O2 1.174(10) . ?
C80 Cl1 1.56(2) . ?
C80 Cl2 1.59(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 Cl4 1.57(2) . ?
C81 Cl3 1.59(2) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 2.9(17) . . . . ?
C1 C2 C3 C4 -2.6(17) . . . . ?
C2 C3 C4 C5 179.8(10) . . . . ?
C2 C3 C4 C13 -1.2(15) . . . . ?
C3 C4 C5 C6 178.4(9) . . . . ?
C13 C4 C5 C6 -0.7(14) . . . . ?
C4 C5 C6 C7 -179.9(10) . . . . ?
C4 C5 C6 C11 -2.6(15) . . . . ?
C5 C6 C7 C8 176.5(12) . . . . ?
C11 C6 C7 C8 -0.9(18) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C8 C9 C10 C11 -2.5(17) . . . . ?
C8 C9 C10 C15 -176.7(11) . . . . ?
C9 C10 C11 C12 -179.9(9) . . . . ?
C15 C10 C11 C12 -5.4(13) . . . . ?
C9 C10 C11 C6 0.7(14) . . . . ?
C15 C10 C11 C6 175.1(8) . . . . ?
C5 C6 C11 C12 4.1(13) . . . . ?
C7 C6 C11 C12 -178.5(9) . . . . ?
C5 C6 C11 C10 -176.5(9) . . . . ?
C7 C6 C11 C10 1.0(13) . . . . ?
C10 C11 C12 C13 178.3(8) . . . . ?
C6 C11 C12 C13 -2.3(13) . . . . ?
C11 C12 C13 C14 177.6(8) . . . . ?
C11 C12 C13 C4 -1.0(13) . . . . ?
C5 C4 C13 C12 2.5(12) . . . . ?
C3 C4 C13 C12 -176.6(8) . . . . ?
C5 C4 C13 C14 -176.2(8) . . . . ?
C3 C4 C13 C14 4.8(12) . . . . ?
C2 C1 C14 C13 0.9(14) . . . . ?
C2 C1 C14 C47 -176.2(9) . . . . ?
C12 C13 C14 C1 176.8(9) . . . . ?
C4 C13 C14 C1 -4.6(12) . . . . ?
C12 C13 C14 C47 -6.0(12) . . . . ?
C4 C13 C14 C47 172.6(7) . . . . ?
C9 C10 C15 C16 95.2(11) . . . . ?
C11 C10 C15 C16 -79.1(10) . . . . ?
C9 C10 C15 C46 -85.0(12) . . . . ?
C11 C10 C15 C46 100.6(9) . . . . ?
C46 C15 C16 N1 -7.4(13) . . . . ?
C10 C15 C16 N1 172.3(7) . . . . ?
C46 C15 C16 C17 170.1(8) . . . . ?
C10 C15 C16 C17 -10.2(12) . . . . ?
N1 C16 C17 C19 -1.2(9) . . . . ?
C15 C16 C17 C19 -179.0(8) . . . . ?
N1 C16 C17 C18 179.0(9) . . . . ?
C15 C16 C17 C18 1.2(15) . . . . ?
C16 C17 C19 C22 -0.3(10) . . . . ?
C18 C17 C19 C22 179.5(8) . . . . ?
C16 C17 C19 C20 178.4(9) . . . . ?
C18 C17 C19 C20 -1.7(15) . . . . ?
C17 C19 C20 C21 -87.8(13) . . . . ?
C22 C19 C20 C21 90.7(13) . . . . ?
C17 C19 C22 C23 -175.3(9) . . . . ?
C20 C19 C22 C23 5.9(14) . . . . ?
C17 C19 C22 N1 1.8(10) . . . . ?
C20 C19 C22 N1 -177.0(8) . . . . ?
N1 C22 C23 C24 2.0(16) . . . . ?
C19 C22 C23 C24 178.6(9) . . . . ?
C22 C23 C24 N2 0.9(17) . . . . ?
C22 C23 C24 C25 177.7(10) . . . . ?
C23 C24 C25 C27 -178.4(10) . . . . ?
N2 C24 C25 C27 -1.1(12) . . . . ?
C23 C24 C25 C26 2.8(17) . . . . ?
N2 C24 C25 C26 -179.9(10) . . . . ?
C24 C25 C27 C30 1.8(12) . . . . ?
C26 C25 C27 C30 -179.5(12) . . . . ?
C24 C25 C27 C28 173.6(10) . . . . ?
C26 C25 C27 C28 -8(2) . . . . ?
C25 C27 C28 C29 -86.0(15) . . . . ?
C30 C27 C28 C29 84.5(14) . . . . ?
C25 C27 C30 C31 173.5(10) . . . . ?
C28 C27 C30 C31 1.2(16) . . . . ?
C25 C27 C30 N2 -1.9(11) . . . . ?
C28 C27 C30 N2 -174.2(9) . . . . ?
N2 C30 C31 C32 1.4(15) . . . . ?
C27 C30 C31 C32 -173.4(9) . . . . ?
C30 C31 C32 N3 -1.8(15) . . . . ?
C30 C31 C32 C33 171.1(9) . . . . ?
C31 C32 C33 C36 -174.1(9) . . . . ?
N3 C32 C33 C36 -0.5(11) . . . . ?
C31 C32 C33 C34 -0.2(16) . . . . ?
N3 C32 C33 C34 173.4(10) . . . . ?
C36 C33 C34 C35 86.7(14) . . . . ?
C32 C33 C34 C35 -85.9(14) . . . . ?
C32 C33 C36 C38 -0.2(11) . . . . ?
C34 C33 C36 C38 -173.8(10) . . . . ?
C32 C33 C36 C37 -179.4(11) . . . . ?
C34 C33 C36 C37 6.9(19) . . . . ?
C33 C36 C38 C39 -179.4(9) . . . . ?
C37 C36 C38 C39 -0.1(17) . . . . ?
C33 C36 C38 N3 0.8(11) . . . . ?
C37 C36 C38 N3 -179.9(10) . . . . ?
N3 C38 C39 C40 -1.1(16) . . . . ?
C36 C38 C39 C40 179.1(10) . . . . ?
C38 C39 C40 N4 6.4(17) . . . . ?
C38 C39 C40 C41 -171.7(9) . . . . ?
N4 C40 C41 C44 -3.9(11) . . . . ?
C39 C40 C41 C44 174.4(9) . . . . ?
N4 C40 C41 C42 -179.2(8) . . . . ?
C39 C40 C41 C42 -0.9(15) . . . . ?
C44 C41 C42 C43 -93.8(13) . . . . ?
C40 C41 C42 C43 80.5(12) . . . . ?
C40 C41 C44 C46 3.7(10) . . . . ?
C42 C41 C44 C46 178.7(9) . . . . ?
C40 C41 C44 C45 -171.7(10) . . . . ?
C42 C41 C44 C45 3.2(16) . . . . ?
C16 C15 C46 N4 -0.3(13) . . . . ?
C10 C15 C46 N4 180.0(8) . . . . ?
C16 C15 C46 C44 -174.3(8) . . . . ?
C10 C15 C46 C44 6.0(13) . . . . ?
C41 C44 C46 N4 -2.4(10) . . . . ?
C45 C44 C46 N4 172.8(10) . . . . ?
C41 C44 C46 C15 172.3(9) . . . . ?
C45 C44 C46 C15 -12.5(16) . . . . ?
C1 C14 C47 C78 101.4(10) . . . . ?
C13 C14 C47 C78 -75.8(9) . . . . ?
C1 C14 C47 C48 -83.4(10) . . . . ?
C13 C14 C47 C48 99.5(9) . . . . ?
C78 C47 C48 N5 -3.0(13) . . . . ?
C14 C47 C48 N5 -177.6(7) . . . . ?
C78 C47 C48 C49 174.6(8) . . . . ?
C14 C47 C48 C49 0.0(12) . . . . ?
N5 C48 C49 C51 -1.8(9) . . . . ?
C47 C48 C49 C51 -179.7(8) . . . . ?
N5 C48 C49 C50 175.4(9) . . . . ?
C47 C48 C49 C50 -2.5(14) . . . . ?
C48 C49 C51 C54 1.6(9) . . . . ?
C50 C49 C51 C54 -175.8(8) . . . . ?
C48 C49 C51 C52 176.4(9) . . . . ?
C50 C49 C51 C52 -1.0(15) . . . . ?
C49 C51 C52 C53 -90.3(12) . . . . ?
C54 C51 C52 C53 83.7(12) . . . . ?
C49 C51 C54 N5 -0.9(9) . . . . ?
C52 C51 C54 N5 -175.9(8) . . . . ?
C49 C51 C54 C55 177.2(8) . . . . ?
C52 C51 C54 C55 2.3(14) . . . . ?
N5 C54 C55 C56 3.0(14) . . . . ?
C51 C54 C55 C56 -174.8(9) . . . . ?
C54 C55 C56 N6 2.0(15) . . . . ?
C54 C55 C56 C57 -177.5(9) . . . . ?
N6 C56 C57 C59 0.9(11) . . . . ?
C55 C56 C57 C59 -179.6(9) . . . . ?
N6 C56 C57 C58 178.9(9) . . . . ?
C55 C56 C57 C58 -1.5(15) . . . . ?
C56 C57 C59 C62 -0.4(11) . . . . ?
C58 C57 C59 C62 -178.2(10) . . . . ?
C56 C57 C59 C60 -179.9(13) . . . . ?
C58 C57 C59 C60 2(2) . . . . ?
C57 C59 C60 C61 98.9(17) . . . . ?
C62 C59 C60 C61 -80.5(17) . . . . ?
C57 C59 C62 C63 177.3(10) . . . . ?
C60 C59 C62 C63 -3.2(18) . . . . ?
C57 C59 C62 N6 -0.1(11) . . . . ?
C60 C59 C62 N6 179.4(11) . . . . ?
N6 C62 C63 C64 -0.8(16) . . . . ?
C59 C62 C63 C64 -177.9(10) . . . . ?
C62 C63 C64 N7 -1.3(16) . . . . ?
C62 C63 C64 C65 178.3(10) . . . . ?
N7 C64 C65 C68 -0.3(11) . . . . ?
C63 C64 C65 C68 -179.9(9) . . . . ?
N7 C64 C65 C66 -177.9(11) . . . . ?
C63 C64 C65 C66 2.5(17) . . . . ?
C68 C65 C66 C67 -78.2(17) . . . . ?
C64 C65 C66 C67 98.9(15) . . . . ?
C64 C65 C68 C70 -0.2(11) . . . . ?
C66 C65 C68 C70 177.4(11) . . . . ?
C64 C65 C68 C69 -179.6(11) . . . . ?
C66 C65 C68 C69 -2(2) . . . . ?
C65 C68 C70 N7 0.6(11) . . . . ?
C69 C68 C70 N7 180.0(10) . . . . ?
C65 C68 C70 C71 -176.2(10) . . . . ?
C69 C68 C70 C71 3.2(17) . . . . ?
N7 C70 C71 C72 0.8(16) . . . . ?
C68 C70 C71 C72 177.1(10) . . . . ?
C70 C71 C72 N8 3.4(16) . . . . ?
C70 C71 C72 C73 -177.2(9) . . . . ?
N8 C72 C73 C76 -0.2(10) . . . . ?
C71 C72 C73 C76 -179.7(9) . . . . ?
N8 C72 C73 C74 -176.5(9) . . . . ?
C71 C72 C73 C74 4.0(15) . . . . ?
C76 C73 C74 C75 -83.1(13) . . . . ?
C72 C73 C74 C75 92.5(12) . . . . ?
C72 C73 C76 C78 1.3(10) . . . . ?
C74 C73 C76 C78 177.5(9) . . . . ?
C72 C73 C76 C77 -176.1(9) . . . . ?
C74 C73 C76 C77 0.2(16) . . . . ?
C48 C47 C78 N8 -6.0(13) . . . . ?
C14 C47 C78 N8 168.8(7) . . . . ?
C48 C47 C78 C76 178.5(8) . . . . ?
C14 C47 C78 C76 -6.7(12) . . . . ?
C73 C76 C78 N8 -2.0(10) . . . . ?
C77 C76 C78 N8 175.2(9) . . . . ?
C73 C76 C78 C47 174.2(8) . . . . ?
C77 C76 C78 C47 -8.6(15) . . . . ?
N5 Ru C79 O2 91(33) . . . . ?
N7 Ru C79 O2 -89(33) . . . . ?
N8 Ru C79 O2 2(33) . . . . ?
N6 Ru C79 O2 -178(100) . . . . ?
O1 Ru C79 O2 63(35) . . . . ?
N3 Ga O1 Ru 31.2(9) . . . . ?
N1 Ga O1 Ru -150.2(9) . . . . ?
N4 Ga O1 Ru 123.0(9) . . . . ?
N2 Ga O1 Ru -58.6(9) . . . . ?
C79 Ru O1 Ga 159(4) . . . . ?
N5 Ru O1 Ga 130.8(9) . . . . ?
N7 Ru O1 Ga -48.7(9) . . . . ?
N8 Ru O1 Ga -139.2(9) . . . . ?
N6 Ru O1 Ga 39.8(9) . . . . ?
C23 C22 N1 C16 174.5(9) . . . . ?
C19 C22 N1 C16 -2.4(9) . . . . ?
C23 C22 N1 Ga 5.6(12) . . . . ?
C19 C22 N1 Ga -171.4(5) . . . . ?
C15 C16 N1 C22 -179.9(7) . . . . ?
C17 C16 N1 C22 2.2(9) . . . . ?
C15 C16 N1 Ga -11.3(11) . . . . ?
C17 C16 N1 Ga 170.8(5) . . . . ?
O1 Ga N1 C22 94.4(6) . . . . ?
N3 Ga N1 C22 -88.9(9) . . . . ?
N4 Ga N1 C22 -168.9(6) . . . . ?
N2 Ga N1 C22 -10.5(6) . . . . ?
O1 Ga N1 C16 -72.1(7) . . . . ?
N3 Ga N1 C16 104.6(8) . . . . ?
N4 Ga N1 C16 24.7(6) . . . . ?
N2 Ga N1 C16 -177.0(6) . . . . ?
C23 C24 N2 C30 177.2(9) . . . . ?
C25 C24 N2 C30 -0.1(10) . . . . ?
C23 C24 N2 Ga -10.9(13) . . . . ?
C25 C24 N2 Ga 171.8(6) . . . . ?
C31 C30 N2 C24 -174.2(9) . . . . ?
C27 C30 N2 C24 1.2(10) . . . . ?
C31 C30 N2 Ga 14.0(13) . . . . ?
C27 C30 N2 Ga -170.6(6) . . . . ?
O1 Ga N2 C24 -87.5(7) . . . . ?
N3 Ga N2 C24 169.8(7) . . . . ?
N1 Ga N2 C24 13.0(7) . . . . ?
N4 Ga N2 C24 88.2(10) . . . . ?
O1 Ga N2 C30 82.8(7) . . . . ?
N3 Ga N2 C30 -19.9(7) . . . . ?
N1 Ga N2 C30 -176.7(7) . . . . ?
N4 Ga N2 C30 -101.5(9) . . . . ?
C39 C38 N3 C32 179.1(9) . . . . ?
C36 C38 N3 C32 -1.1(10) . . . . ?
C39 C38 N3 Ga 7.4(12) . . . . ?
C36 C38 N3 Ga -172.9(6) . . . . ?
C31 C32 N3 C38 174.8(8) . . . . ?
C33 C32 N3 C38 1.0(9) . . . . ?
C31 C32 N3 Ga -13.6(12) . . . . ?
C33 C32 N3 Ga 172.6(6) . . . . ?
O1 Ga N3 C38 85.2(7) . . . . ?
N1 Ga N3 C38 -91.4(9) . . . . ?
N4 Ga N3 C38 -12.4(7) . . . . ?
N2 Ga N3 C38 -170.3(7) . . . . ?
O1 Ga N3 C32 -84.5(7) . . . . ?
N1 Ga N3 C32 98.8(9) . . . . ?
N4 Ga N3 C32 177.8(7) . . . . ?
N2 Ga N3 C32 19.9(7) . . . . ?
C39 C40 N4 C46 -176.0(9) . . . . ?
C41 C40 N4 C46 2.4(10) . . . . ?
C39 C40 N4 Ga -16.4(13) . . . . ?
C41 C40 N4 Ga 161.9(6) . . . . ?
C15 C46 N4 C40 -175.0(8) . . . . ?
C44 C46 N4 C40 -0.1(9) . . . . ?
C15 C46 N4 Ga 26.0(11) . . . . ?
C44 C46 N4 Ga -159.0(6) . . . . ?
O1 Ga N4 C40 -87.1(7) . . . . ?
N3 Ga N4 C40 16.3(7) . . . . ?
N1 Ga N4 C40 172.9(7) . . . . ?
N2 Ga N4 C40 97.2(9) . . . . ?
O1 Ga N4 C46 68.6(7) . . . . ?
N3 Ga N4 C46 171.9(7) . . . . ?
N1 Ga N4 C46 -31.4(7) . . . . ?
N2 Ga N4 C46 -107.2(9) . . . . ?
C55 C54 N5 C48 -178.4(8) . . . . ?
C51 C54 N5 C48 -0.3(9) . . . . ?
C55 C54 N5 Ru -4.7(11) . . . . ?
C51 C54 N5 Ru 173.4(5) . . . . ?
C47 C48 N5 C54 179.2(7) . . . . ?
C49 C48 N5 C54 1.3(8) . . . . ?
C47 C48 N5 Ru 5.7(11) . . . . ?
C49 C48 N5 Ru -172.3(5) . . . . ?
C79 Ru N5 C54 93.6(7) . . . . ?
N7 Ru N5 C54 -83(3) . . . . ?
N8 Ru N5 C54 -173.6(6) . . . . ?
N6 Ru N5 C54 2.0(6) . . . . ?
O1 Ru N5 C54 -88.5(6) . . . . ?
C79 Ru N5 C48 -93.9(7) . . . . ?
N7 Ru N5 C48 89(3) . . . . ?
N8 Ru N5 C48 -1.1(6) . . . . ?
N6 Ru N5 C48 174.5(6) . . . . ?
O1 Ru N5 C48 84.0(6) . . . . ?
C55 C56 N6 C62 179.5(9) . . . . ?
C57 C56 N6 C62 -0.9(10) . . . . ?
C55 C56 N6 Ru -4.4(13) . . . . ?
C57 C56 N6 Ru 175.1(6) . . . . ?
C63 C62 N6 C56 -176.8(9) . . . . ?
C59 C62 N6 C56 0.7(10) . . . . ?
C63 C62 N6 Ru 7.2(13) . . . . ?
C59 C62 N6 Ru -175.3(6) . . . . ?
C79 Ru N6 C56 -92.6(7) . . . . ?
N5 Ru N6 C56 2.2(7) . . . . ?
N7 Ru N6 C56 176.4(7) . . . . ?
N8 Ru N6 C56 97(3) . . . . ?
O1 Ru N6 C56 83.6(7) . . . . ?
C79 Ru N6 C62 82.8(8) . . . . ?
N5 Ru N6 C62 177.6(7) . . . . ?
N7 Ru N6 C62 -8.2(7) . . . . ?
N8 Ru N6 C62 -88(3) . . . . ?
O1 Ru N6 C62 -101.0(7) . . . . ?
C63 C64 N7 C70 -179.7(8) . . . . ?
C65 C64 N7 C70 0.6(10) . . . . ?
C63 C64 N7 Ru -3.2(13) . . . . ?
C65 C64 N7 Ru 177.1(6) . . . . ?
C71 C70 N7 C64 176.1(9) . . . . ?
C68 C70 N7 C64 -0.8(10) . . . . ?
C71 C70 N7 Ru -0.5(13) . . . . ?
C68 C70 N7 Ru -177.3(6) . . . . ?
C79 Ru N7 C64 -85.0(7) . . . . ?
N5 Ru N7 C64 92(3) . . . . ?
N8 Ru N7 C64 -177.8(7) . . . . ?
N6 Ru N7 C64 6.5(7) . . . . ?
O1 Ru N7 C64 97.0(7) . . . . ?
C79 Ru N7 C70 90.8(7) . . . . ?
N5 Ru N7 C70 -92(3) . . . . ?
N8 Ru N7 C70 -2.0(7) . . . . ?
N6 Ru N7 C70 -177.7(7) . . . . ?
O1 Ru N7 C70 -87.1(7) . . . . ?
C71 C72 N8 C78 178.4(8) . . . . ?
C73 C72 N8 C78 -1.1(9) . . . . ?
C71 C72 N8 Ru -7.1(12) . . . . ?
C73 C72 N8 Ru 173.4(5) . . . . ?
C47 C78 N8 C72 -174.5(8) . . . . ?
C76 C78 N8 C72 1.8(9) . . . . ?
C47 C78 N8 Ru 11.1(11) . . . . ?
C76 C78 N8 Ru -172.6(5) . . . . ?
C79 Ru N8 C72 -85.6(7) . . . . ?
N5 Ru N8 C72 179.7(6) . . . . ?
N7 Ru N8 C72 5.6(6) . . . . ?
N6 Ru N8 C72 85(3) . . . . ?
O1 Ru N8 C72 98.3(6) . . . . ?
C79 Ru N8 C78 87.9(7) . . . . ?
N5 Ru N8 C78 -6.8(6) . . . . ?
N7 Ru N8 C78 179.1(6) . . . . ?
N6 Ru N8 C78 -101(3) . . . . ?
O1 Ru N8 C78 -88.2(6) . . . . ?
