#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320046.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_4320046
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
;
    2(C81 H85 Ga N8 O3 Ru), 0.53(C4 H8 O), 1.21(C7 H8), 3.82(H2 O)
;
_chemical_formula_sum            'C172.59 H191.56 Ga2 N16 O7.35 Ru2'
_chemical_formula_weight         2949.33
_chemical_name_common            'DPA [GaOMe][MeHO-Ru-CO]'
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.38(3)
_cell_angle_beta                 96.02(3)
_cell_angle_gamma                94.02(3)
_cell_formula_units_Z            4
_cell_length_a                   18.946(4)
_cell_length_b                   21.535(4)
_cell_length_c                   21.572(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      14.12
_cell_measurement_theta_min      3.15
_cell_volume                     8305(3)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        XDISK
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL V. 5.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.717
_diffrn_measured_fraction_theta_max 0.717
_diffrn_measurement_device_type  'Bruker R3/mV'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1623
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21055
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2938
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00064(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1753
_refine_ls_number_reflns         20991
_refine_ls_number_restraints     509
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1527P)²+6.7709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.3169
_reflns_number_gt                9811
_reflns_number_total             21055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001446j_4.cif
_cod_data_source_block           rgk62j
_cod_original_formula_sum
;
    C172.59 H191.56 Ga2 N16 O7.35 Ru2
;
_cod_database_code               4320046
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.76338(9) 0.32145(6) 0.70536(7) 0.0498(4) Uani 1 1 d . . .
Ru1 Ru 0.52913(7) 0.18365(5) 0.47387(5) 0.0490(4) Uani 1 1 d . A .
C1AL C 0.6885(10) 0.1959(6) 0.6567(7) 0.095(6) Uani 1 1 d . . .
H1A1 H 0.7216 0.1935 0.6939 0.143 Uiso 1 1 calc R . .
H1A2 H 0.6914 0.1582 0.6184 0.143 Uiso 1 1 calc R . .
H1A3 H 0.6397 0.1955 0.6679 0.143 Uiso 1 1 calc R . .
O1AL O 0.7069(5) 0.2534(4) 0.6425(4) 0.057(3) Uani 1 1 d . . .
C2AL C 0.4445(9) 0.1379(7) 0.4322(7) 0.052(4) Uani 1 1 d . . .
O2AL O 0.3897(6) 0.1104(5) 0.4075(5) 0.068(3) Uani 1 1 d . . .
C3AL C 0.647(2) 0.3071(19) 0.5275(18) 0.089(17) Uiso 0.46(4) 1 d P A 1
H3A1 H 0.6938 0.3246 0.5539 0.133 Uiso 0.46 1 calc P A 1
H3A2 H 0.6108 0.3345 0.5457 0.133 Uiso 0.46 1 calc P A 1
H3A3 H 0.6499 0.3069 0.4823 0.133 Uiso 0.46 1 calc P A 1
C8AL C 0.683(2) 0.2555(19) 0.4989(19) 0.119(18) Uiso 0.54(4) 1 d P A 2
H8A1 H 0.7213 0.2826 0.5317 0.178 Uiso 0.54 1 calc P A 2
H8A2 H 0.6665 0.2794 0.4688 0.178 Uiso 0.54 1 calc P A 2
H8A3 H 0.7000 0.2148 0.4742 0.178 Uiso 0.54 1 calc P A 2
O3AL O 0.6296(5) 0.2420(4) 0.5282(4) 0.062(3) Uani 1 1 d . . .
N4 N 0.6983(6) 0.3936(4) 0.7256(4) 0.042(3) Uani 1 1 d . . .
N5 N 0.5154(6) 0.1545(4) 0.5558(5) 0.049(3) Uani 1 1 d . . .
N6 N 0.5893(6) 0.1076(5) 0.4382(5) 0.054(3) Uani 1 1 d . . .
N8 N 0.4786(6) 0.2646(4) 0.5141(5) 0.053(3) Uani 1 1 d . . .
N1 N 0.7421(6) 0.3041(4) 0.7899(4) 0.047(3) Uani 1 1 d D . .
C4 C 0.7712(7) 0.2600(6) 0.8165(6) 0.057(4) Uani 1 1 d D . .
C3 C 0.7256(7) 0.2392(6) 0.8571(6) 0.053(4) Uani 1 1 d D . .
C3A C 0.7425(8) 0.1915(6) 0.8930(6) 0.059(4) Uani 1 1 d D . .
H3A4 H 0.7166 0.2001 0.9318 0.071 Uiso 1 1 calc . . .
H3A5 H 0.7943 0.1977 0.9087 0.071 Uiso 1 1 calc . . .
C3B C 0.7219(9) 0.1222(6) 0.8503(7) 0.088(5) Uani 1 1 d D . .
H3B1 H 0.7346 0.0922 0.8750 0.132 Uiso 1 1 calc . . .
H3B2 H 0.7472 0.1136 0.8118 0.132 Uiso 1 1 calc . . .
H3B3 H 0.6703 0.1155 0.8362 0.132 Uiso 1 1 calc . . .
C2 C 0.6655(7) 0.2707(6) 0.8551(6) 0.059(4) Uani 1 1 d D . .
C2A C 0.6024(7) 0.2583(6) 0.8872(7) 0.066(4) Uani 1 1 d D . .
H2A1 H 0.5659 0.2863 0.8799 0.100 Uiso 1 1 calc . . .
H2A2 H 0.6169 0.2680 0.9343 0.100 Uiso 1 1 calc . . .
H2A3 H 0.5829 0.2123 0.8683 0.100 Uiso 1 1 calc . . .
C1 C 0.6772(7) 0.3127(6) 0.8142(6) 0.054(4) Uani 1 1 d D . .
C5 C 0.8354(8) 0.2368(6) 0.8040(6) 0.057(4) Uani 1 1 d . . .
H5 H 0.8536 0.2111 0.8297 0.069 Uiso 1 1 calc R . .
N2 N 0.8580(6) 0.2824(5) 0.7155(5) 0.063(3) Uani 1 1 d U . .
C6 C 0.8760(8) 0.2467(7) 0.7585(7) 0.067(3) Uani 1 1 d U . .
C7 C 0.9441(9) 0.2210(8) 0.7436(7) 0.077(3) Uani 1 1 d U . .
C7A C 0.9834(8) 0.1814(8) 0.7831(7) 0.078(3) Uani 1 1 d U . .
H7A1 H 0.9541 0.1741 0.8156 0.117 Uiso 1 1 calc . . .
H7A2 H 1.0292 0.2059 0.8055 0.117 Uiso 1 1 calc . . .
H7A3 H 0.9918 0.1391 0.7532 0.117 Uiso 1 1 calc . . .
C8 C 0.9642(9) 0.2394(8) 0.6942(8) 0.087(3) Uani 1 1 d U . .
C8A C 1.0324(11) 0.2267(11) 0.6622(10) 0.117(4) Uani 1 1 d U . .
H8A4 H 1.0521 0.1877 0.6695 0.140 Uiso 1 1 calc . . .
H8A5 H 1.0224 0.2193 0.6144 0.140 Uiso 1 1 calc . . .
C8B C 1.0828(11) 0.2851(11) 0.6930(11) 0.128(5) Uani 1 1 d U . .
H8B1 H 1.1185 0.2878 0.6639 0.192 Uiso 1 1 calc . . .
H8B2 H 1.1065 0.2827 0.7347 0.192 Uiso 1 1 calc . . .
H8B3 H 1.0570 0.3241 0.7010 0.192 Uiso 1 1 calc . . .
C9 C 0.9103(8) 0.2761(7) 0.6751(7) 0.072(3) Uani 1 1 d U . .
C10 C 0.9115(9) 0.3008(8) 0.6236(7) 0.097(6) Uani 1 1 d D . .
H10 H 0.9443 0.2859 0.5934 0.117 Uiso 1 1 calc . . .
N3 N 0.8106(7) 0.3656(6) 0.6458(6) 0.080(3) Uani 1 1 d DU . .
C11 C 0.8676(7) 0.3463(6) 0.6131(6) 0.092(4) Uani 1 1 d DU . .
C12 C 0.8722(8) 0.3816(7) 0.5664(7) 0.109(4) Uani 1 1 d DU . .
C12A C 0.9318(10) 0.3773(10) 0.5250(10) 0.145(5) Uani 1 1 d DU . .
H12A H 0.9390 0.4168 0.5110 0.174 Uiso 1 1 calc . . .
H12B H 0.9771 0.3708 0.5484 0.174 Uiso 1 1 calc . . .
C12B C 0.9043(13) 0.3187(11) 0.4685(10) 0.155(5) Uani 1 1 d DU . .
H12C H 0.9413 0.3071 0.4399 0.233 Uiso 1 1 calc . . .
H12D H 0.8622 0.3282 0.4439 0.233 Uiso 1 1 calc . . .
H12E H 0.8911 0.2820 0.4846 0.233 Uiso 1 1 calc . . .
C13 C 0.8196(8) 0.4210(8) 0.5689(8) 0.101(3) Uani 1 1 d DU . .
C13A C 0.8061(9) 0.4681(8) 0.5318(8) 0.104(4) Uani 1 1 d DU . .
H13A H 0.7781 0.5016 0.5559 0.155 Uiso 1 1 calc . . .
H13B H 0.7796 0.4448 0.4886 0.155 Uiso 1 1 calc . . .
H13C H 0.8517 0.4890 0.5264 0.155 Uiso 1 1 calc . . .
C14 C 0.7829(8) 0.4128(7) 0.6219(7) 0.086(4) Uani 1 1 d DU . .
C15 C 0.7298(8) 0.4481(6) 0.6449(6) 0.063(4) Uani 1 1 d D . .
H15 H 0.7183 0.4815 0.6263 0.075 Uiso 1 1 calc R . .
C16 C 0.6901(9) 0.4398(6) 0.6936(6) 0.060(4) Uani 1 1 d . . .
C17 C 0.6337(8) 0.4797(6) 0.7162(6) 0.050(4) Uani 1 1 d . . .
C17A C 0.6114(8) 0.5324(6) 0.6909(7) 0.065(4) Uani 1 1 d . . .
H17A H 0.6527 0.5520 0.6760 0.078 Uiso 1 1 calc R . .
H17B H 0.5951 0.5670 0.7264 0.078 Uiso 1 1 calc R . .
C17B C 0.5515(9) 0.5067(6) 0.6342(7) 0.077(5) Uani 1 1 d . . .
H17C H 0.5691 0.4754 0.5974 0.116 Uiso 1 1 calc R . .
H17D H 0.5350 0.5432 0.6204 0.116 Uiso 1 1 calc R . .
H17E H 0.5119 0.4848 0.6481 0.116 Uiso 1 1 calc R . .
C18 C 0.6070(8) 0.4549(6) 0.7609(6) 0.052(4) Uani 1 1 d . . .
C18A C 0.5455(9) 0.4825(6) 0.7956(6) 0.076(5) Uani 1 1 d . . .
H18A H 0.5377 0.5245 0.7885 0.115 Uiso 1 1 calc R . .
H18B H 0.5567 0.4891 0.8426 0.115 Uiso 1 1 calc R . .
H18C H 0.5022 0.4519 0.7781 0.115 Uiso 1 1 calc R . .
C19 C 0.6456(7) 0.4010(5) 0.7663(5) 0.044(3) Uani 1 1 d . . .
C20 C 0.6332(7) 0.3612(5) 0.8063(5) 0.037(3) Uani 1 1 d . . .
C20A C 0.5737(9) 0.3750(6) 0.8461(6) 0.056(4) Uani 1 1 d . . .
C20B C 0.5892(9) 0.4083(6) 0.9132(6) 0.059(4) Uani 1 1 d . . .
H20B H 0.6375 0.4220 0.9324 0.071 Uiso 1 1 calc R . .
C20C C 0.5345(11) 0.4217(8) 0.9523(7) 0.073(5) Uani 1 1 d . . .
H20C H 0.5465 0.4459 0.9974 0.087 Uiso 1 1 calc R . .
C20D C 0.4658(11) 0.4017(7) 0.9286(7) 0.075(5) Uani 1 1 d . . .
H20D H 0.4298 0.4123 0.9564 0.090 Uiso 1 1 calc R . .
C20E C 0.4465(9) 0.3635(6) 0.8598(7) 0.056(4) Uani 1 1 d . . .
C20F C 0.3778(10) 0.3393(7) 0.8350(7) 0.067(5) Uani 1 1 d . . .
H20F H 0.3426 0.3470 0.8639 0.080 Uiso 1 1 calc R . .
C20G C 0.3555(10) 0.3029(6) 0.7676(7) 0.062(4) Uani 1 1 d . . .
C20H C 0.2826(10) 0.2781(8) 0.7414(8) 0.071(5) Uani 1 1 d . . .
H20H H 0.2464 0.2890 0.7688 0.085 Uiso 1 1 calc R . .
C20I C 0.2643(9) 0.2397(7) 0.6785(8) 0.069(4) Uani 1 1 d . . .
H20I H 0.2165 0.2208 0.6626 0.082 Uiso 1 1 calc R . .
C20J C 0.3185(10) 0.2284(7) 0.6372(7) 0.063(4) Uani 1 1 d . . .
H20J H 0.3057 0.2029 0.5926 0.075 Uiso 1 1 calc R . .
C20K C 0.3880(10) 0.2526(6) 0.6585(7) 0.060(4) Uani 1 1 d . A .
C20L C 0.4112(9) 0.2911(5) 0.7269(6) 0.046(4) Uani 1 1 d . . .
C20M C 0.4829(8) 0.3157(6) 0.7539(6) 0.047(4) Uani 1 1 d . . .
H20M H 0.5192 0.3079 0.7262 0.057 Uiso 1 1 calc R . .
C20N C 0.5015(9) 0.3507(6) 0.8195(6) 0.047(4) Uani 1 1 d . . .
C21 C 0.4743(7) 0.1804(6) 0.6037(6) 0.049(4) Uani 1 1 d . A .
C22 C 0.4731(8) 0.1391(6) 0.6467(6) 0.056(4) Uani 1 1 d . . .
C22A C 0.4367(8) 0.1457(6) 0.7076(6) 0.063(4) Uani 1 1 d . A .
H22A H 0.4426 0.1072 0.7222 0.095 Uiso 1 1 calc R . .
H22B H 0.3858 0.1490 0.6974 0.095 Uiso 1 1 calc R . .
H22C H 0.4584 0.1851 0.7425 0.095 Uiso 1 1 calc R . .
C23 C 0.5134(8) 0.0896(6) 0.6227(6) 0.055(4) Uani 1 1 d . A .
C23A C 0.5327(8) 0.0361(6) 0.6500(6) 0.061(4) Uani 1 1 d . . .
H23A H 0.5424 -0.0020 0.6141 0.073 Uiso 1 1 calc R A .
H23B H 0.4920 0.0223 0.6699 0.073 Uiso 1 1 calc R . .
C23B C 0.5996(10) 0.0592(8) 0.7027(9) 0.123(8) Uani 1 1 d . A .
H23C H 0.6405 0.0708 0.6826 0.184 Uiso 1 1 calc R . .
H23D H 0.6102 0.0237 0.7209 0.184 Uiso 1 1 calc R . .
H23E H 0.5903 0.0975 0.7378 0.184 Uiso 1 1 calc R . .
C24 C 0.5381(7) 0.0996(6) 0.5640(6) 0.048(3) Uani 1 1 d . A .
C25 C 0.5786(7) 0.0562(6) 0.5242(6) 0.052(4) Uani 1 1 d . . .
H25 H 0.5904 0.0194 0.5374 0.062 Uiso 1 1 calc R A .
C26 C 0.6031(7) 0.0613(6) 0.4678(6) 0.047(3) Uani 1 1 d . A .
C27 C 0.6486(8) 0.0159(6) 0.4293(6) 0.056(4) Uani 1 1 d . . .
C27A C 0.6767(9) -0.0409(6) 0.4473(7) 0.078(5) Uani 1 1 d . A .
H27A H 0.6940 -0.0704 0.4093 0.118 Uiso 1 1 calc R . .
H27B H 0.6384 -0.0646 0.4611 0.118 Uiso 1 1 calc R . .
H27C H 0.7160 -0.0246 0.4834 0.118 Uiso 1 1 calc R . .
C28 C 0.6581(8) 0.0365(6) 0.3762(7) 0.061(4) Uani 1 1 d . A .
C28A C 0.7014(10) 0.0065(8) 0.3211(9) 0.087(5) Uani 1 1 d . . .
H28A H 0.7017 -0.0409 0.3147 0.104 Uiso 1 1 calc R A .
H28B H 0.6792 0.0121 0.2797 0.104 Uiso 1 1 calc R . .
C28B C 0.7770(13) 0.0392(10) 0.3375(10) 0.140(8) Uani 1 1 d . A .
H28C H 0.7780 0.0825 0.3313 0.210 Uiso 1 1 calc R . .
H28D H 0.8074 0.0125 0.3086 0.210 Uiso 1 1 calc R . .
H28E H 0.7946 0.0439 0.3832 0.210 Uiso 1 1 calc R . .
C29 C 0.6217(8) 0.0936(6) 0.3830(6) 0.054(4) Uani 1 1 d . A .
C30 C 0.6200(8) 0.1306(7) 0.3397(6) 0.068(4) Uani 1 1 d . . .
H30 H 0.6438 0.1156 0.3023 0.081 Uiso 1 1 calc R A .
N7 N 0.5502(7) 0.2180(5) 0.3967(5) 0.065(3) Uani 1 1 d U . .
C31 C 0.5865(9) 0.1875(7) 0.3464(7) 0.071(3) Uani 1 1 d U A .
C32 C 0.5894(10) 0.2263(8) 0.3011(7) 0.085(3) Uani 1 1 d U . .
C32A C 0.6330(11) 0.2150(9) 0.2447(8) 0.113(4) Uani 1 1 d U A .
H32A H 0.6488 0.2572 0.2383 0.136 Uiso 1 1 calc R . .
H32B H 0.6757 0.1936 0.2538 0.136 Uiso 1 1 calc R . .
C32B C 0.5879(12) 0.1733(10) 0.1867(9) 0.131(5) Uani 1 1 d U . .
H32C H 0.6135 0.1677 0.1485 0.196 Uiso 1 1 calc R A .
H32D H 0.5442 0.1935 0.1800 0.196 Uiso 1 1 calc R . .
H32E H 0.5756 0.1305 0.1923 0.196 Uiso 1 1 calc R . .
C33 C 0.5520(10) 0.2789(7) 0.3263(7) 0.084(3) Uani 1 1 d U A .
C33A C 0.5357(10) 0.3334(7) 0.2979(7) 0.088(3) Uani 1 1 d U . .
H33A H 0.5711 0.3714 0.3185 0.132 Uiso 1 1 calc R A .
H33B H 0.4880 0.3457 0.3062 0.132 Uiso 1 1 calc R . .
H33C H 0.5375 0.3184 0.2505 0.132 Uiso 1 1 calc R . .
C34 C 0.5276(9) 0.2720(7) 0.3855(6) 0.070(3) Uani 1 1 d U A .
C35 C 0.4898(8) 0.3137(6) 0.4258(6) 0.065(5) Uani 1 1 d . . .
H35 H 0.4755 0.3491 0.4115 0.077 Uiso 1 1 calc R A .
C36 C 0.4688(8) 0.3120(6) 0.4856(6) 0.057(4) Uani 1 1 d . A .
C37 C 0.4309(8) 0.3619(6) 0.5259(6) 0.060(4) Uani 1 1 d . . .
C37A C 0.4133(8) 0.4242(6) 0.5130(6) 0.066(4) Uani 1 1 d . A .
H37A H 0.4534 0.4412 0.4946 0.079 Uiso 1 1 calc R . .
H37B H 0.4083 0.4572 0.5551 0.079 Uiso 1 1 calc R . .
C37B C 0.3454(9) 0.4152(7) 0.4662(7) 0.082(5) Uani 1 1 d . . .
H37C H 0.3506 0.3837 0.4240 0.123 Uiso 1 1 calc R A .
H37D H 0.3362 0.4573 0.4599 0.123 Uiso 1 1 calc R . .
H37E H 0.3054 0.3990 0.4845 0.123 Uiso 1 1 calc R . .
C38 C 0.4157(8) 0.3414(6) 0.5780(6) 0.056(4) Uani 1 1 d . A .
C38A C 0.3763(8) 0.3779(6) 0.6331(6) 0.069(5) Uani 1 1 d . . .
H38A H 0.3689 0.4212 0.6292 0.104 Uiso 1 1 calc R A .
H38B H 0.4046 0.3828 0.6753 0.104 Uiso 1 1 calc R . .
H38C H 0.3300 0.3532 0.6303 0.104 Uiso 1 1 calc R . .
C39 C 0.4456(7) 0.2777(5) 0.5687(6) 0.046(3) Uani 1 1 d . A .
C40 C 0.4419(8) 0.2370(5) 0.6102(5) 0.048(4) Uani 1 1 d . . .
Ga2 Ga 0.80313(9) 0.66656(6) 0.73907(7) 0.0479(4) Uani 1 1 d . . .
Ru2 Ru 1.03175(6) 0.80454(5) 0.97739(5) 0.0481(3) Uani 1 1 d . B .
C4AL C 0.8481(11) 0.7975(7) 0.8122(9) 0.123(8) Uani 1 1 d . . .
H4A1 H 0.8201 0.8041 0.7743 0.184 Uiso 1 1 calc R D .
H4A2 H 0.8914 0.8286 0.8255 0.184 Uiso 1 1 calc R . .
H4A3 H 0.8195 0.8048 0.8486 0.184 Uiso 1 1 calc R . .
O4AL O 0.8670(5) 0.7339(4) 0.7957(4) 0.058(3) Uani 1 1 d . D .
C5AL C 1.0716(8) 0.8577(6) 1.0566(6) 0.051(4) Uani 1 1 d . . .
O5AL O 1.0959(6) 0.8905(4) 1.1086(4) 0.069(3) Uani 1 1 d . . .
C7AL C 1.022(3) 0.699(2) 0.832(3) 0.12(3) Uiso 0.42(5) 1 d P B 1
H7A4 H 0.9895 0.6703 0.7942 0.180 Uiso 0.42 1 calc P B 1
H7A5 H 1.0534 0.6727 0.8500 0.180 Uiso 0.42 1 calc P B 1
H7A6 H 1.0515 0.7300 0.8169 0.180 Uiso 0.42 1 calc P B 1
C6AL C 0.989(2) 0.668(2) 0.866(2) 0.14(2) Uiso 0.58(5) 1 d P B 2
H6A1 H 0.9618 0.6454 0.8227 0.210 Uiso 0.58 1 calc P B 2
H6A2 H 0.9726 0.6502 0.8987 0.210 Uiso 0.58 1 calc P B 2
H6A3 H 1.0400 0.6627 0.8634 0.210 Uiso 0.58 1 calc P B 2
O6AL O 0.9803(5) 0.7360(4) 0.8827(4) 0.062(3) Uani 1 1 d . . .
N9 N 0.7091(6) 0.7076(5) 0.7508(5) 0.047(3) Uani 1 1 d . D .
N12 N 0.7730(6) 0.6133(4) 0.7986(5) 0.044(3) Uani 1 1 d . D .
C41 C 0.6778(7) 0.7207(6) 0.8089(6) 0.046(3) Uani 1 1 d . . .
C42 C 0.6358(8) 0.7732(6) 0.8128(7) 0.061(4) Uani 1 1 d . D .
C42A C 0.5998(10) 0.8107(7) 0.8701(7) 0.090(6) Uani 1 1 d . . .
H42A H 0.5921 0.8541 0.8664 0.136 Uiso 1 1 calc R D .
H42B H 0.6304 0.8156 0.9112 0.136 Uiso 1 1 calc R . .
H42C H 0.5538 0.7867 0.8697 0.136 Uiso 1 1 calc R . .
C43 C 0.6373(9) 0.7889(7) 0.7567(7) 0.075(5) Uani 1 1 d . . .
C43A C 0.5995(10) 0.8410(7) 0.7369(7) 0.085(5) Uani 1 1 d . D .
H43A H 0.5836 0.8258 0.6891 0.102 Uiso 1 1 calc R . .
H43B H 0.5568 0.8496 0.7598 0.102 Uiso 1 1 calc R . .
C43B C 0.6502(10) 0.9035(8) 0.7548(9) 0.107(7) Uani 1 1 d . . .
H43C H 0.6549 0.9252 0.8022 0.161 Uiso 1 1 calc R D .
H43D H 0.6314 0.9328 0.7316 0.161 Uiso 1 1 calc R . .
H43E H 0.6972 0.8927 0.7423 0.161 Uiso 1 1 calc R . .
C44 C 0.6843(8) 0.7493(6) 0.7204(6) 0.055(4) Uani 1 1 d . D .
C45 C 0.7027(9) 0.7548(6) 0.6605(7) 0.069(5) Uani 1 1 d . . .
H45 H 0.6749 0.7794 0.6393 0.082 Uiso 1 1 calc R D .
N10 N 0.8018(6) 0.6869(5) 0.6515(5) 0.060(3) Uani 1 1 d U D .
C46 C 0.7590(8) 0.7263(7) 0.6303(6) 0.063(3) Uani 1 1 d U D .
C47 C 0.7806(9) 0.7368(7) 0.5705(7) 0.074(3) Uani 1 1 d U . .
C47A C 0.7426(8) 0.7766(7) 0.5339(7) 0.077(3) Uani 1 1 d U D .
H47A H 0.7475 0.8224 0.5613 0.116 Uiso 1 1 calc R . .
H47B H 0.6919 0.7599 0.5228 0.116 Uiso 1 1 calc R . .
H47C H 0.7636 0.7734 0.4935 0.116 Uiso 1 1 calc R . .
C48 C 0.8395(9) 0.7048(8) 0.5595(7) 0.077(3) Uani 1 1 d U D .
C48A C 0.8835(10) 0.6992(8) 0.5041(7) 0.095(4) Uani 1 1 d U . .
H48A H 0.9339 0.6960 0.5192 0.114 Uiso 1 1 calc R D .
H48B H 0.8817 0.7387 0.4898 0.114 Uiso 1 1 calc R . .
C48B C 0.8540(10) 0.6383(9) 0.4468(8) 0.105(4) Uani 1 1 d U D .
H48C H 0.8620 0.6460 0.4054 0.157 Uiso 1 1 calc R . .
H48D H 0.8027 0.6290 0.4472 0.157 Uiso 1 1 calc R . .
H48E H 0.8784 0.6008 0.4511 0.157 Uiso 1 1 calc R . .
C49 C 0.8531(9) 0.6744(7) 0.6106(7) 0.069(3) Uani 1 1 d U . .
C50 C 0.9084(9) 0.6374(7) 0.6150(7) 0.080(5) Uani 1 1 d D D .
H50 H 0.9470 0.6394 0.5906 0.096 Uiso 1 1 calc R C 1
N11 N 0.8726(16) 0.6036(14) 0.7079(14) 0.035(8) Uiso 0.47(3) 1 d PDU D 1
C51 C 0.9085(11) 0.5978(9) 0.6543(10) 0.080(13) Uiso 0.47(3) 1 d PDU D 1
C52 C 0.9526(13) 0.5448(11) 0.6465(11) 0.062(8) Uiso 0.47(3) 1 d PDU D 1
C52A C 1.0004(18) 0.5245(16) 0.5941(14) 0.086(11) Uiso 0.47(3) 1 d PDU D 1
H52A H 0.9966 0.4762 0.5761 0.103 Uiso 0.47 1 calc P D 1
H52B H 0.9866 0.5425 0.5579 0.103 Uiso 0.47 1 calc P D 1
C52B C 1.0742(18) 0.551(3) 0.625(3) 0.17(2) Uiso 0.47(3) 1 d PDU D 1
H52C H 1.1035 0.5551 0.5915 0.256 Uiso 0.47 1 calc P D 1
H52D H 1.0942 0.5209 0.6470 0.256 Uiso 0.47 1 calc P D 1
H52E H 1.0738 0.5938 0.6574 0.256 Uiso 0.47 1 calc P D 1
C53 C 0.9404(17) 0.5156(13) 0.6923(14) 0.060(9) Uiso 0.47(3) 1 d PDU D 1
C53A C 0.9744(18) 0.4605(14) 0.7074(15) 0.060(9) Uiso 0.47(3) 1 d PDU D 1
H53A H 0.9618 0.4570 0.7492 0.089 Uiso 0.47 1 calc P D 1
H53B H 1.0264 0.4687 0.7103 0.089 Uiso 0.47 1 calc P D 1
H53C H 0.9574 0.4196 0.6725 0.089 Uiso 0.47 1 calc P D 1
C54 C 0.888(2) 0.5508(17) 0.7292(18) 0.061(13) Uiso 0.47(3) 1 d PDU D 1
N11' N 0.8685(15) 0.5928(16) 0.6984(16) 0.062(10) Uiso 0.53(3) 1 d PDU D 2
C51' C 0.9183(12) 0.5996(7) 0.6580(9) 0.061(10) Uiso 0.53(3) 1 d PDU D 2
C52' C 0.9781(13) 0.5637(10) 0.6666(11) 0.063(7) Uiso 0.53(3) 1 d PDU D 2
C52C C 1.0394(16) 0.5594(16) 0.6274(15) 0.087(10) Uiso 0.53(3) 1 d PDU D 2
H52F H 1.0560 0.5153 0.6175 0.104 Uiso 0.53 1 calc P D 2
H52G H 1.0251 0.5682 0.5855 0.104 Uiso 0.53 1 calc P D 2
C52D C 1.0972(18) 0.610(2) 0.669(2) 0.165(19) Uiso 0.53(3) 1 d PDU D 2
H52H H 1.1382 0.6109 0.6449 0.248 Uiso 0.53 1 calc P D 2
H52I H 1.1120 0.6001 0.7094 0.248 Uiso 0.53 1 calc P D 2
H52J H 1.0793 0.6534 0.6799 0.248 Uiso 0.53 1 calc P D 2
C53' C 0.9642(14) 0.5330(12) 0.7108(12) 0.052(7) Uiso 0.53(3) 1 d PDU D 2
C53C C 1.0062(16) 0.4866(13) 0.7354(14) 0.063(8) Uiso 0.53(3) 1 d PDU D 2
H53D H 0.9865 0.4797 0.7734 0.094 Uiso 0.53 1 calc P D 2
H53E H 1.0562 0.5052 0.7483 0.094 Uiso 0.53 1 calc P D 2
H53F H 1.0032 0.4447 0.7006 0.094 Uiso 0.53 1 calc P D 2
C54' C 0.8964(15) 0.5523(15) 0.7319(15) 0.048(10) Uiso 0.53(3) 1 d PDU D 2
C55 C 0.8596(8) 0.5337(5) 0.7770(6) 0.053(4) Uani 1 1 d D . .
H55 H 0.8788 0.4994 0.7902 0.064 Uiso 1 1 calc R D 1
C56 C 0.8051(7) 0.5620(6) 0.8082(5) 0.043(3) Uani 1 1 d . D .
C57 C 0.7766(7) 0.5411(6) 0.8588(6) 0.048(4) Uani 1 1 d . . .
C57A C 0.8003(8) 0.4872(5) 0.8826(6) 0.054(4) Uani 1 1 d . D .
H57A H 0.8157 0.4530 0.8461 0.065 Uiso 1 1 calc R . .
H57B H 0.7601 0.4673 0.8985 0.065 Uiso 1 1 calc R . .
C57B C 0.8614(8) 0.5126(6) 0.9374(6) 0.067(4) Uani 1 1 d . . .
H57C H 0.9006 0.5335 0.9220 0.101 Uiso 1 1 calc R D .
H57D H 0.8779 0.4761 0.9513 0.101 Uiso 1 1 calc R . .
H57E H 0.8453 0.5446 0.9745 0.101 Uiso 1 1 calc R . .
C58 C 0.7270(8) 0.5820(6) 0.8804(6) 0.052(4) Uani 1 1 d . D .
C58A C 0.6829(8) 0.5786(6) 0.9354(6) 0.068(5) Uani 1 1 d . . .
H58A H 0.6832 0.5351 0.9411 0.101 Uiso 1 1 calc R D .
H58B H 0.6337 0.5865 0.9238 0.101 Uiso 1 1 calc R . .
H58C H 0.7038 0.6119 0.9764 0.101 Uiso 1 1 calc R . .
C59 C 0.7240(7) 0.6288(6) 0.8434(6) 0.050(4) Uani 1 1 d . . .
C60 C 0.6812(7) 0.6812(6) 0.8498(6) 0.042(3) Uani 1 1 d . D .
C60A C 0.6302(9) 0.6886(6) 0.8964(7) 0.050(4) Uani 1 1 d . . .
C60B C 0.5606(10) 0.6678(7) 0.8767(7) 0.061(4) Uani 1 1 d . D .
H60B H 0.5464 0.6445 0.8317 0.074 Uiso 1 1 calc R . .
C60C C 0.5079(9) 0.6784(9) 0.9180(9) 0.079(5) Uani 1 1 d . . .
H60C H 0.4598 0.6615 0.9007 0.095 Uiso 1 1 calc R D .
C60D C 0.5240(10) 0.7120(9) 0.9819(10) 0.083(5) Uani 1 1 d . D .
H60D H 0.4872 0.7205 1.0091 0.099 Uiso 1 1 calc R . .
C60E C 0.5965(10) 0.7350(8) 1.0086(9) 0.074(5) Uani 1 1 d . . .
C60F C 0.6167(10) 0.7700(8) 1.0750(8) 0.072(5) Uani 1 1 d . D .
H60F H 0.5808 0.7781 1.1032 0.087 Uiso 1 1 calc R . .
C60G C 0.6871(10) 0.7932(7) 1.1011(7) 0.056(4) Uani 1 1 d . . .
C60H C 0.7077(11) 0.8313(7) 1.1690(8) 0.076(5) Uani 1 1 d . D .
H60H H 0.6717 0.8403 1.1971 0.091 Uiso 1 1 calc R . .
C60I C 0.7759(11) 0.8546(8) 1.1940(7) 0.073(5) Uani 1 1 d . . .
H60I H 0.7881 0.8785 1.2391 0.088 Uiso 1 1 calc R D .
C60J C 0.8289(10) 0.8428(6) 1.1517(7) 0.070(5) Uani 1 1 d . D .
H60J H 0.8769 0.8599 1.1691 0.084 Uiso 1 1 calc R . .
C60K C 0.8138(9) 0.8074(6) 1.0860(6) 0.051(4) Uani 1 1 d . . .
C60L C 0.7416(9) 0.7823(6) 1.0602(6) 0.048(4) Uani 1 1 d . D .
C60M C 0.7224(8) 0.7489(6) 0.9925(7) 0.052(4) Uani 1 1 d . . .
H60M H 0.7582 0.7429 0.9641 0.063 Uiso 1 1 calc R D .
C60N C 0.6525(8) 0.7250(6) 0.9672(7) 0.049(4) Uani 1 1 d . D .
N13 N 0.9431(6) 0.8544(4) 0.9815(5) 0.049(3) Uani 1 1 d D . .
C61 C 0.8848(7) 0.8488(6) 1.0145(6) 0.051(4) Uani 1 1 d D B .
C62 C 0.8399(7) 0.9002(5) 1.0107(6) 0.053(4) Uani 1 1 d D . .
C62A C 0.7697(8) 0.9142(7) 1.0359(7) 0.078(5) Uani 1 1 d D B .
H62A H 0.7527 0.9518 1.0244 0.118 Uiso 1 1 calc R . .
H62B H 0.7760 0.9240 1.0837 0.118 Uiso 1 1 calc R . .
H62C H 0.7346 0.8758 1.0161 0.118 Uiso 1 1 calc R . .
C63 C 0.8710(7) 0.9359(5) 0.9763(6) 0.050(4) Uani 1 1 d D B .
C63A C 0.8436(8) 0.9905(6) 0.9555(6) 0.064(4) Uani 1 1 d D . .
H63A H 0.8841 1.0199 0.9513 0.077 Uiso 1 1 calc R B .
H63B H 0.8162 1.0163 0.9891 0.077 Uiso 1 1 calc R . .
C63B C 0.7970(10) 0.9644(7) 0.8920(8) 0.106(7) Uani 1 1 d D B .
H63C H 0.8236 0.9374 0.8593 0.160 Uiso 1 1 calc R . .
H63D H 0.7813 1.0008 0.8775 0.160 Uiso 1 1 calc R . .
H63E H 0.7552 0.9377 0.8970 0.160 Uiso 1 1 calc R . .
C64 C 0.9356(7) 0.9079(6) 0.9597(6) 0.052(4) Uani 1 1 d D B .
C65 C 0.9831(8) 0.9308(6) 0.9253(6) 0.054(4) Uani 1 1 d . . .
H65 H 0.9706 0.9678 0.9128 0.064 Uiso 1 1 calc . . .
N14 N 1.0765(6) 0.8582(5) 0.9232(5) 0.056(3) Uani 1 1 d DU . .
C66 C 1.0460(7) 0.9078(5) 0.9063(5) 0.056(3) Uani 1 1 d DU B .
C67 C 1.0942(7) 0.9339(6) 0.8691(6) 0.072(3) Uani 1 1 d DU . .
C67A C 1.0774(8) 0.9876(7) 0.8398(7) 0.077(3) Uani 1 1 d DU B .
H67A H 1.0321 1.0034 0.8523 0.115 Uiso 1 1 calc . . .
H67B H 1.0735 0.9704 0.7919 0.115 Uiso 1 1 calc . . .
H67C H 1.1156 1.0238 0.8560 0.115 Uiso 1 1 calc . . .
C68 C 1.1512(8) 0.8991(7) 0.8636(7) 0.080(3) Uani 1 1 d DU B .
C68A C 1.2175(10) 0.9100(9) 0.8334(9) 0.117(4) Uani 1 1 d DU . .
H68A H 1.2258 0.9559 0.8334 0.140 Uiso 1 1 calc . . .
H68B H 1.2601 0.8988 0.8568 0.140 Uiso 1 1 calc . . .
C68B C 1.2007(12) 0.8664(10) 0.7686(10) 0.135(5) Uani 1 1 d DU B .
H68C H 1.2395 0.8712 0.7432 0.202 Uiso 1 1 calc . . .
H68D H 1.1563 0.8765 0.7479 0.202 Uiso 1 1 calc . . .
H68E H 1.1947 0.8213 0.7701 0.202 Uiso 1 1 calc . . .
C69 C 1.1405(8) 0.8520(6) 0.8983(7) 0.065(3) Uani 1 1 d DU B .
C70 C 1.1843(8) 0.8058(7) 0.9046(7) 0.061(4) Uani 1 1 d . . .
H70 H 1.2268 0.8060 0.8848 0.073 Uiso 1 1 calc . . .
N15 N 1.1160(6) 0.7491(5) 0.9648(5) 0.059(3) Uani 1 1 d DU . .
C71 C 1.1750(7) 0.7583(6) 0.9362(6) 0.063(3) Uani 1 1 d DU B .
C72 C 1.2236(7) 0.7098(6) 0.9413(6) 0.072(3) Uani 1 1 d DU . .
C72A C 1.2964(8) 0.7079(8) 0.9167(8) 0.094(4) Uani 1 1 d DU B .
H72A H 1.3189 0.7529 0.9243 0.112 Uiso 1 1 calc . . .
H72B H 1.3283 0.6854 0.9402 0.112 Uiso 1 1 calc . . .
C72B C 1.2846(10) 0.6725(9) 0.8470(9) 0.107(4) Uani 1 1 d DU . .
H72C H 1.3306 0.6694 0.8298 0.161 Uiso 1 1 calc . . .
H72D H 1.2541 0.6959 0.8242 0.161 Uiso 1 1 calc . . .
H72E H 1.2613 0.6285 0.8400 0.161 Uiso 1 1 calc . . .
C73 C 1.1935(7) 0.6724(6) 0.9731(7) 0.071(3) Uani 1 1 d DU B .
C73A C 1.2212(8) 0.6157(7) 0.9913(7) 0.077(3) Uani 1 1 d DU . .
H73A H 1.1872 0.5991 1.0154 0.116 Uiso 1 1 calc . . .
H73B H 1.2674 0.6301 1.0191 0.116 Uiso 1 1 calc . . .
H73C H 1.2271 0.5809 0.9515 0.116 Uiso 1 1 calc . . .
C74 C 1.1246(7) 0.6968(6) 0.9876(6) 0.059(3) Uani 1 1 d DU B .
C75 C 1.0743(8) 0.6709(6) 1.0185(7) 0.061(4) Uani 1 1 d . . .
H75 H 1.0865 0.6339 1.0310 0.073 Uiso 1 1 calc . . .
N16 N 0.9807(6) 0.7440(4) 1.0210(5) 0.056(3) Uani 1 1 d D . .
C76 C 1.0087(7) 0.6920(6) 1.0335(6) 0.054(4) Uani 1 1 d D B .
C77 C 0.9595(7) 0.6604(6) 1.0652(6) 0.054(4) Uani 1 1 d D . .
C77A C 0.9745(8) 0.5988(6) 1.0831(7) 0.064(4) Uani 1 1 d D B .
H77A H 0.9284 0.5759 1.0860 0.077 Uiso 1 1 calc R . .
H77B H 0.9961 0.5695 1.0471 0.077 Uiso 1 1 calc R . .
C77B C 1.0216(9) 0.6096(7) 1.1446(7) 0.078(5) Uani 1 1 d D . .
H77C H 1.0712 0.6184 1.1378 0.117 Uiso 1 1 calc R B .
H77D H 1.0167 0.5704 1.1587 0.117 Uiso 1 1 calc R . .
H77E H 1.0084 0.6471 1.1784 0.117 Uiso 1 1 calc R . .
C78 C 0.9035(7) 0.6962(6) 1.0731(7) 0.060(4) Uani 1 1 d D B .
C78A C 0.8400(8) 0.6802(6) 1.1035(7) 0.072(5) Uani 1 1 d D . .
H78A H 0.8443 0.6388 1.1131 0.108 Uiso 1 1 calc R B .
H78B H 0.7965 0.6761 1.0731 0.108 Uiso 1 1 calc R . .
H78C H 0.8378 0.7153 1.1442 0.108 Uiso 1 1 calc R . .
C79 C 0.9163(8) 0.7501(5) 1.0456(6) 0.053(4) Uani 1 1 d D B .
C80 C 0.8750(8) 0.8005(5) 1.0461(6) 0.049(4) Uani 1 1 d . B .
C81 C 0.5097(12) 0.0856(10) 0.9753(9) 0.163(5) Uiso 0.77(2) 1 d PGD E 1
H81 H 0.5190 0.1083 1.0210 0.196 Uiso 0.77 1 calc P E 1
C82 C 0.4438(12) 0.0862(12) 0.9406(13) 0.163(5) Uiso 0.77(2) 1 d PGD E 1
H82 H 0.4081 0.1094 0.9624 0.196 Uiso 0.77 1 calc P E 1
C83 C 0.4302(12) 0.0530(13) 0.8739(13) 0.163(5) Uiso 0.77(2) 1 d PGD E 1
H83 H 0.3852 0.0534 0.8501 0.196 Uiso 0.77 1 calc P E 1
C84 C 0.4824(15) 0.0190(13) 0.8419(10) 0.163(5) Uiso 0.77(2) 1 d PGD E 1
H84 H 0.4731 -0.0037 0.7963 0.196 Uiso 0.77 1 calc P E 1
C85 C 0.5483(13) 0.0184(11) 0.8766(10) 0.163(5) Uiso 0.77(2) 1 d PGD E 1
H85 H 0.5840 -0.0048 0.8548 0.196 Uiso 0.77 1 calc P E 1
C86 C 0.5619(10) 0.0517(8) 0.9434(9) 0.163(5) Uiso 0.77(2) 1 d PGD E 1
C87 C 0.6221(12) 0.0571(12) 0.9883(12) 0.163(5) Uiso 0.77(2) 1 d PGD E 1
H87A H 0.6137 0.0842 1.0318 0.245 Uiso 0.77 1 calc P E 1
H87B H 0.6632 0.0776 0.9748 0.245 Uiso 0.77 1 calc P E 1
H87C H 0.6317 0.0135 0.9900 0.245 Uiso 0.77 1 calc P E 1
C81' C 0.419(5) 0.048(6) 0.896(6) 0.163(5) Uiso 0.17(2) 1 d PG F 2
H81' H 0.3685 0.0478 0.8917 0.196 Uiso 0.17 1 calc P F 2
C82' C 0.461(9) 0.031(7) 0.844(4) 0.163(5) Uiso 0.17(2) 1 d PG F 2
H82' H 0.4433 0.0171 0.7983 0.196 Uiso 0.17 1 calc P F 2
C83' C 0.533(7) 0.037(7) 0.871(7) 0.163(5) Uiso 0.17(2) 1 d PG F 2
H83' H 0.5729 0.0286 0.8474 0.196 Uiso 0.17 1 calc P F 2
C84' C 0.536(5) 0.058(6) 0.940(7) 0.163(5) Uiso 0.17(2) 1 d PG F 2
H84' H 0.5784 0.0663 0.9712 0.196 Uiso 0.17 1 calc P F 2
O85' O 0.466(6) 0.065(4) 0.956(4) 0.163(5) Uiso 0.17(2) 1 d PG F 2
C88 C 1.261(2) 0.4713(17) 0.8796(16) 0.163(5) Uiso 0.439(16) 1 d PGD G 1
H88 H 1.2367 0.4597 0.9114 0.196 Uiso 0.44 1 calc P G 1
C89 C 1.332(2) 0.4985(17) 0.8959(15) 0.163(5) Uiso 0.439(16) 1 d PGD G 1
H89 H 1.3558 0.5056 0.9389 0.196 Uiso 0.44 1 calc P G 1
C90 C 1.3681(16) 0.5154(18) 0.849(2) 0.163(5) Uiso 0.439(16) 1 d PGD G 1
H90 H 1.4164 0.5340 0.8606 0.196 Uiso 0.44 1 calc P G 1
C91 C 1.3333(17) 0.5051(18) 0.7866(17) 0.163(5) Uiso 0.439(16) 1 d PGD G 1
H91 H 1.3580 0.5167 0.7548 0.196 Uiso 0.44 1 calc P G 1
C92 C 1.2626(17) 0.4779(16) 0.7703(14) 0.163(5) Uiso 0.439(16) 1 d PGD G 1
C93 C 1.2266(16) 0.4610(16) 0.8168(18) 0.163(5) Uiso 0.439(16) 1 d PGD G 1
H93 H 1.1782 0.4424 0.8056 0.196 Uiso 0.44 1 calc P G 1
C94 C 1.221(2) 0.471(2) 0.7025(16) 0.163(5) Uiso 0.439(16) 1 d PD G 1
H94A H 1.1733 0.4497 0.6988 0.245 Uiso 0.44 1 calc P G 1
H94B H 1.2467 0.4455 0.6680 0.245 Uiso 0.44 1 calc P G 1
H94C H 1.2182 0.5150 0.6978 0.245 Uiso 0.44 1 calc P G 1
C88' C 1.2821(12) 0.4889(13) 0.8412(13) 0.163(5) Uiso 0.361(18) 1 d PG H 2
H88' H 1.2654 0.4765 0.8763 0.196 Uiso 0.36 1 calc P H 2
C90' C 1.3517(12) 0.5177(13) 0.8409(14) 0.163(5) Uiso 0.361(18) 1 d PG H 2
H90' H 1.3899 0.5281 0.8759 0.196 Uiso 0.36 1 calc P H 2
C91' C 1.3544(11) 0.5284(13) 0.7793(14) 0.163(5) Uiso 0.361(18) 1 d PG H 2
H91' H 1.3946 0.5472 0.7658 0.196 Uiso 0.36 1 calc P H 2
C92' C 1.2863(10) 0.5062(12) 0.7415(13) 0.163(5) Uiso 0.361(18) 1 d PG H 2
H92' H 1.2730 0.5074 0.6982 0.196 Uiso 0.36 1 calc P H 2
O93' O 1.2417(11) 0.4817(12) 0.7797(12) 0.163(5) Uiso 0.361(18) 1 d PG H 2
O101 O 1.0178(12) 0.7934(11) 0.7303(10) 0.363(18) Uiso 0.48(4) 1 d PG H 2
O102 O 1.1306(14) 0.0917(12) 0.5701(18) 0.363(18) Uiso 0.52(5) 1 d PG . 2
O103 O 0.8729(14) 0.9149(13) 0.6871(13) 0.363(18) Uiso 0.70(4) 1 d PG H 2
O104 O 0.1267(13) 0.1144(19) 0.532(3) 0.363(18) Uiso 0.46(5) 1 d PG . 2
O105 O 0.8290(15) 0.9874(13) 0.6837(15) 0.363(18) Uiso 0.60(4) 1 d PG H 2
O106 O 0.7903(13) 0.1838(12) 0.5085(16) 0.363(18) Uiso 0.41(4) 1 d PG H 2
O107 O 0.7960(13) 0.1408(11) 0.5204(18) 0.363(18) Uiso 0.38(4) 1 d PG H 2
O108 O 1.0503(11) 0.7546(11) 0.7516(10) 0.363(18) Uiso 0.29(4) 1 d PG H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
O1AL Ga1 N4 103.4(4) . . ?
O1AL Ga1 N1 101.8(4) . . ?
N4 Ga1 N1 87.5(4) . . ?
O1AL Ga1 N3 99.7(5) . . ?
N4 Ga1 N3 89.2(4) . . ?
N1 Ga1 N3 158.5(5) . . ?
O1AL Ga1 N2 102.6(4) . . ?
N4 Ga1 N2 154.0(5) . . ?
N1 Ga1 N2 87.8(4) . . ?
N3 Ga1 N2 86.0(4) . . ?
C2AL Ru1 N8 90.8(5) . . ?
C2AL Ru1 N6 94.9(5) . . ?
N8 Ru1 N6 174.4(5) . . ?
C2AL Ru1 N7 94.5(5) . . ?
N8 Ru1 N7 90.9(4) . . ?
N6 Ru1 N7 88.7(4) . . ?
C2AL Ru1 N5 90.3(5) . . ?
N8 Ru1 N5 88.4(4) . . ?
N6 Ru1 N5 91.6(4) . . ?
N7 Ru1 N5 175.2(5) . . ?
C2AL Ru1 O3AL 177.4(5) . . ?
N8 Ru1 O3AL 86.9(4) . . ?
N6 Ru1 O3AL 87.5(4) . . ?
N7 Ru1 O3AL 86.8(4) . . ?
N5 Ru1 O3AL 88.4(4) . . ?
C1AL O1AL Ga1 119.3(8) . . ?
O2AL C2AL Ru1 177.6(13) . . ?
C8AL O3AL C3AL 59(2) . . ?
C8AL O3AL Ru1 122.5(18) . . ?
C3AL O3AL Ru1 121.5(17) . . ?
C16 N4 C19 105.4(10) . . ?
C16 N4 Ga1 126.2(9) . . ?
C19 N4 Ga1 127.8(7) . . ?
C24 N5 C21 108.8(10) . . ?
C24 N5 Ru1 123.2(9) . . ?
C21 N5 Ru1 127.3(7) . . ?
C29 N6 C26 107.5(10) . . ?
C29 N6 Ru1 128.4(8) . . ?
C26 N6 Ru1 124.2(9) . . ?
C36 N8 C39 108.9(10) . . ?
C36 N8 Ru1 123.4(8) . . ?
C39 N8 Ru1 127.5(7) . . ?
C4 N1 C1 104.7(9) . . ?
C4 N1 Ga1 126.6(8) . . ?
C1 N1 Ga1 123.7(7) . . ?
N1 C4 C5 123.9(11) . . ?
N1 C4 C3 112.1(10) . . ?
C5 C4 C3 123.9(10) . . ?
C2 C3 C4 106.7(8) . . ?
C2 C3 C3A 128.3(10) . . ?
C4 C3 C3A 124.9(10) . . ?
C3 C3A C3B 111.5(10) . . ?
C3 C2 C1 105.9(9) . . ?
C3 C2 C2A 123.3(9) . . ?
C1 C2 C2A 130.8(10) . . ?
N1 C1 C20 123.8(9) . . ?
N1 C1 C2 110.6(9) . . ?
C20 C1 C2 125.2(11) . . ?
C6 C5 C4 126.8(12) . . ?
C9 N2 C6 106.2(11) . . ?
C9 N2 Ga1 127.2(8) . . ?
C6 N2 Ga1 125.8(9) . . ?
C5 C6 N2 125.1(13) . . ?
C5 C6 C7 127.3(13) . . ?
N2 C6 C7 107.5(12) . . ?
C8 C7 C6 108.3(13) . . ?
C8 C7 C7A 128.7(15) . . ?
C6 C7 C7A 123.0(13) . . ?
C7 C8 C9 107.5(15) . . ?
C7 C8 C8A 128.4(15) . . ?
C9 C8 C8A 124.1(14) . . ?
C8B C8A C8 106.3(18) . . ?
C10 C9 N2 125.5(13) . . ?
C10 C9 C8 124.1(15) . . ?
N2 C9 C8 110.4(12) . . ?
C9 C10 C11 123.7(14) . . ?
C11 N3 C14 106.8(9) . . ?
C11 N3 Ga1 126.8(8) . . ?
C14 N3 Ga1 125.5(9) . . ?
N3 C11 C10 125.4(11) . . ?
N3 C11 C12 107.4(10) . . ?
C10 C11 C12 127.2(12) . . ?
C13 C12 C11 110.8(10) . . ?
C13 C12 C12A 126.3(12) . . ?
C11 C12 C12A 122.7(12) . . ?
C12B C12A C12 101.3(14) . . ?
C12 C13 C14 104.0(9) . . ?
C12 C13 C13A 129.0(11) . . ?
C14 C13 C13A 126.7(11) . . ?
C15 C14 N3 125.6(11) . . ?
C15 C14 C13 123.5(11) . . ?
N3 C14 C13 110.8(10) . . ?
C14 C15 C16 125.9(12) . . ?
N4 C16 C15 125.5(14) . . ?
N4 C16 C17 111.5(12) . . ?
C15 C16 C17 123.0(11) . . ?
C18 C17 C16 104.9(10) . . ?
C18 C17 C17A 130.5(13) . . ?
C16 C17 C17A 124.5(12) . . ?
C17 C17A C17B 111.0(11) . . ?
C17 C18 C19 108.9(12) . . ?
C17 C18 C18A 121.6(11) . . ?
C19 C18 C18A 129.5(11) . . ?
N4 C19 C20 124.0(10) . . ?
N4 C19 C18 109.3(10) . . ?
C20 C19 C18 126.6(12) . . ?
C19 C20 C1 124.1(11) . . ?
C19 C20 C20A 117.2(10) . . ?
C1 C20 C20A 118.5(9) . . ?
C20B C20A C20N 118.7(14) . . ?
C20B C20A C20 119.0(14) . . ?
C20N C20A C20 122.1(12) . . ?
C20C C20B C20A 120.6(15) . . ?
C20D C20C C20B 122.4(15) . . ?
C20C C20D C20E 119.6(16) . . ?
C20F C20E C20N 120.5(14) . . ?
C20F C20E C20D 121.2(16) . . ?
C20N C20E C20D 118.3(15) . . ?
C20E C20F C20G 123.6(15) . . ?
C20F C20G C20L 115.7(16) . . ?
C20F C20G C20H 123.4(15) . . ?
C20L C20G C20H 120.9(14) . . ?
C20I C20H C20G 121.7(15) . . ?
C20H C20I C20J 118.0(16) . . ?
C20K C20J C20I 122.9(14) . . ?
C20J C20K C20L 121.1(14) . . ?
C20J C20K C40 118.5(13) . . ?
C20L C20K C40 120.4(15) . . ?
C20M C20L C20G 120.0(13) . . ?
C20M C20L C20K 124.8(13) . . ?
C20G C20L C20K 115.2(14) . . ?
C20N C20M C20L 122.0(13) . . ?
C20M C20N C20E 118.2(15) . . ?
C20M C20N C20A 121.5(13) . . ?
C20E C20N C20A 120.2(13) . . ?
N5 C21 C40 124.6(10) . . ?
N5 C21 C22 108.3(11) . . ?
C40 C21 C22 127.0(12) . . ?
C23 C22 C21 107.0(11) . . ?
C23 C22 C22A 122.5(11) . . ?
C21 C22 C22A 130.5(12) . . ?
C22 C23 C24 106.3(11) . . ?
C22 C23 C23A 128.9(12) . . ?
C24 C23 C23A 124.8(13) . . ?
C23 C23A C23B 111.1(11) . . ?
N5 C24 C25 127.6(12) . . ?
N5 C24 C23 109.6(11) . . ?
C25 C24 C23 122.8(12) . . ?
C26 C25 C24 126.7(11) . . ?
N6 C26 C25 126.5(12) . . ?
N6 C26 C27 109.0(11) . . ?
C25 C26 C27 124.6(12) . . ?
C28 C27 C26 105.9(11) . . ?
C28 C27 C27A 129.4(13) . . ?
C26 C27 C27A 124.7(12) . . ?
C27 C28 C29 107.1(13) . . ?
C27 C28 C28A 127.2(12) . . ?
C29 C28 C28A 125.6(13) . . ?
C28B C28A C28 110.1(15) . . ?
N6 C29 C30 124.3(13) . . ?
N6 C29 C28 110.5(11) . . ?
C30 C29 C28 125.1(13) . . ?
C31 C30 C29 126.1(13) . . ?
C34 N7 C31 108.1(11) . . ?
C34 N7 Ru1 126.1(9) . . ?
C31 N7 Ru1 125.7(8) . . ?
N7 C31 C30 126.6(12) . . ?
N7 C31 C32 109.4(12) . . ?
C30 C31 C32 123.8(14) . . ?
C33 C32 C31 105.3(13) . . ?
C33 C32 C32A 128.1(13) . . ?
C31 C32 C32A 126.1(15) . . ?
C32B C32A C32 107.4(17) . . ?
C32 C33 C34 107.3(12) . . ?
C32 C33 C33A 128.0(13) . . ?
C34 C33 C33A 124.6(14) . . ?
C35 C34 N7 123.8(12) . . ?
C35 C34 C33 126.4(12) . . ?
N7 C34 C33 109.8(13) . . ?
C34 C35 C36 129.1(11) . . ?
N8 C36 C35 126.5(12) . . ?
N8 C36 C37 109.8(10) . . ?
C35 C36 C37 123.7(11) . . ?
C38 C37 C36 106.9(10) . . ?
C38 C37 C37A 127.1(12) . . ?
C36 C37 C37A 126.0(11) . . ?
C37 C37A C37B 112.9(12) . . ?
C37 C38 C39 106.0(11) . . ?
C37 C38 C38A 125.7(11) . . ?
C39 C38 C38A 128.3(10) . . ?
N8 C39 C40 125.0(10) . . ?
N8 C39 C38 108.3(9) . . ?
C40 C39 C38 126.6(11) . . ?
C21 C40 C39 126.1(11) . . ?
C21 C40 C20K 117.6(10) . . ?
C39 C40 C20K 115.5(10) . . ?
O4AL Ga2 N11 98.0(11) . . ?
O4AL Ga2 N9 100.5(4) . . ?
N11 Ga2 N9 161.5(11) . . ?
O4AL Ga2 N12 103.0(4) . . ?
N11 Ga2 N12 89.1(8) . . ?
N9 Ga2 N12 87.0(4) . . ?
O4AL Ga2 N10 102.6(4) . . ?
N11 Ga2 N10 87.4(8) . . ?
N9 Ga2 N10 88.3(4) . . ?
N12 Ga2 N10 154.4(4) . . ?
O4AL Ga2 N11' 104.0(11) . . ?
N11 Ga2 N11' 6.1(19) . . ?
N9 Ga2 N11' 155.4(11) . . ?
N12 Ga2 N11' 88.5(8) . . ?
N10 Ga2 N11' 85.4(8) . . ?
C5AL Ru2 N13 91.5(5) . . ?
C5AL Ru2 N15 93.9(5) . . ?
N13 Ru2 N15 174.6(4) . . ?
C5AL Ru2 N16 90.4(5) . . ?
N13 Ru2 N16 88.1(4) . . ?
N15 Ru2 N16 91.8(4) . . ?
C5AL Ru2 N14 96.4(5) . . ?
N13 Ru2 N14 91.1(4) . . ?
N15 Ru2 N14 88.3(4) . . ?
N16 Ru2 N14 173.2(4) . . ?
C5AL Ru2 O6AL 177.1(4) . . ?
N13 Ru2 O6AL 88.6(4) . . ?
N15 Ru2 O6AL 86.1(4) . . ?
N16 Ru2 O6AL 86.7(4) . . ?
N14 Ru2 O6AL 86.5(4) . . ?
C4AL O4AL Ga2 119.1(9) . . ?
O5AL C5AL Ru2 177.6(12) . . ?
C6AL O6AL C7AL 53(2) . . ?
C6AL O6AL Ru2 120.8(17) . . ?
C7AL O6AL Ru2 122(2) . . ?
C44 N9 C41 105.5(10) . . ?
C44 N9 Ga2 125.6(9) . . ?
C41 N9 Ga2 123.6(8) . . ?
C56 N12 C59 107.4(9) . . ?
C56 N12 Ga2 125.4(9) . . ?
C59 N12 Ga2 126.6(7) . . ?
C60 C41 N9 123.6(10) . . ?
C60 C41 C42 127.1(12) . . ?
N9 C41 C42 108.7(10) . . ?
C43 C42 C41 107.4(12) . . ?
C43 C42 C42A 124.1(12) . . ?
C41 C42 C42A 128.3(12) . . ?
C42 C43 C44 106.9(11) . . ?
C42 C43 C43A 127.6(14) . . ?
C44 C43 C43A 125.4(12) . . ?
C43B C43A C43 109.3(14) . . ?
N9 C44 C45 125.6(13) . . ?
N9 C44 C43 111.3(11) . . ?
C45 C44 C43 123.1(12) . . ?
C46 C45 C44 124.1(12) . . ?
C46 N10 C49 106.6(11) . . ?
C46 N10 Ga2 126.4(10) . . ?
C49 N10 Ga2 125.7(9) . . ?
N10 C46 C45 126.1(12) . . ?
N10 C46 C47 110.8(14) . . ?
C45 C46 C47 123.1(13) . . ?
C48 C47 C46 105.1(13) . . ?
C48 C47 C47A 131.0(13) . . ?
C46 C47 C47A 123.9(14) . . ?
C47 C48 C49 107.7(13) . . ?
C47 C48 C48A 127.6(13) . . ?
C49 C48 C48A 124.6(15) . . ?
C48 C48A C48B 109.3(14) . . ?
N10 C49 C50 126.3(12) . . ?
N10 C49 C48 109.7(13) . . ?
C50 C49 C48 124.0(14) . . ?
C49 C50 C51 120.6(16) . . ?
C49 C50 C51' 126.1(16) . . ?
C51 C50 C51' 7.6(12) . . ?
C51 N11 C54 105.4(14) . . ?
C51 N11 Ga2 126.8(14) . . ?
C54 N11 Ga2 127.3(15) . . ?
C50 C51 N11 127.5(18) . . ?
C50 C51 C52 122.4(18) . . ?
N11 C51 C52 110.0(14) . . ?
C53 C52 C51 107.8(13) . . ?
C53 C52 C52A 126.9(16) . . ?
C51 C52 C52A 125.2(16) . . ?
C52B C52A C52 107(2) . . ?
C52 C53 C54 106.4(12) . . ?
C52 C53 C53A 129.5(16) . . ?
C54 C53 C53A 124.0(16) . . ?
C55 C54 N11 126.2(18) . . ?
C55 C54 C53 123.8(18) . . ?
N11 C54 C53 110.1(13) . . ?
C51' N11' C54' 104.8(13) . . ?
C51' N11' Ga2 123.6(17) . . ?
C54' N11' Ga2 123.2(18) . . ?
N11' C51' C50 121.8(18) . . ?
N11' C51' C52' 110.9(13) . . ?
C50 C51' C52' 127.3(18) . . ?
C53' C52' C51' 107.3(12) . . ?
C53' C52' C52C 129.2(17) . . ?
C51' C52' C52C 123.4(16) . . ?
C52D C52C C52' 106.0(19) . . ?
C52' C53' C54' 106.5(12) . . ?
C52' C53' C53C 130.0(16) . . ?
C54' C53' C53C 123.5(15) . . ?
N11' C54' C55 121.0(18) . . ?
N11' C54' C53' 110.5(13) . . ?
C55 C54' C53' 128.4(17) . . ?
C54 C55 C56 125.1(14) . . ?
C54 C55 C54' 7(3) . . ?
C56 C55 C54' 128.8(13) . . ?
N12 C56 C55 126.4(11) . . ?
N12 C56 C57 111.0(11) . . ?
C55 C56 C57 122.5(11) . . ?
C58 C57 C56 105.9(10) . . ?
C58 C57 C57A 128.7(11) . . ?
C56 C57 C57A 125.4(12) . . ?
C57 C57A C57B 110.4(10) . . ?
C57 C58 C59 108.6(11) . . ?
C57 C58 C58A 124.3(10) . . ?
C59 C58 C58A 127.1(12) . . ?
N12 C59 C60 124.3(10) . . ?
N12 C59 C58 107.1(11) . . ?
C60 C59 C58 128.7(12) . . ?
C41 C60 C59 124.8(11) . . ?
C41 C60 C60A 117.4(11) . . ?
C59 C60 C60A 117.3(10) . . ?
C60B C60A C60 121.2(13) . . ?
C60B C60A C60N 117.9(13) . . ?
C60 C60A C60N 120.6(14) . . ?
C60A C60B C60C 124.2(15) . . ?
C60D C60C C60B 121.1(17) . . ?
C60C C60D C60E 119.6(17) . . ?
C60F C60E C60D 122.3(16) . . ?
C60F C60E C60N 117.0(17) . . ?
C60D C60E C60N 120.7(16) . . ?
C60E C60F C60G 122.5(15) . . ?
C60F C60G C60L 120.0(14) . . ?
C60F C60G C60H 122.5(15) . . ?
C60L C60G C60H 117.4(16) . . ?
C60I C60H C60G 122.4(16) . . ?
C60H C60I C60J 118.6(16) . . ?
C60K C60J C60I 122.7(17) . . ?
C60J C60K C60L 118.3(14) . . ?
C60J C60K C80 117.1(15) . . ?
C60L C60K C80 124.5(12) . . ?
C60G C60L C60M 118.7(15) . . ?
C60G C60L C60K 120.6(13) . . ?
C60M C60L C60K 120.7(13) . . ?
C60N C60M C60L 120.9(14) . . ?
C60M C60N C60E 120.9(15) . . ?
C60M C60N C60A 122.7(13) . . ?
C60E C60N C60A 116.4(15) . . ?
C64 N13 C61 106.2(9) . . ?
C64 N13 Ru2 124.9(9) . . ?
C61 N13 Ru2 128.2(7) . . ?
N13 C61 C80 123.0(10) . . ?
N13 C61 C62 108.4(9) . . ?
C80 C61 C62 128.6(12) . . ?
C63 C62 C61 108.0(10) . . ?
C63 C62 C62A 122.1(10) . . ?
C61 C62 C62A 129.8(10) . . ?
C62 C63 C64 106.2(10) . . ?
C62 C63 C63A 128.6(12) . . ?
C64 C63 C63A 125.1(11) . . ?
C63 C63A C63B 110.0(11) . . ?
C65 C64 N13 124.7(12) . . ?
C65 C64 C63 124.2(11) . . ?
N13 C64 C63 111.1(10) . . ?
C64 C65 C66 129.3(11) . . ?
C69 N14 C66 107.6(9) . . ?
C69 N14 Ru2 127.8(7) . . ?
C66 N14 Ru2 124.6(8) . . ?
N14 C66 C65 124.9(10) . . ?
N14 C66 C67 108.1(11) . . ?
C65 C66 C67 126.9(11) . . ?
C68 C67 C66 107.9(10) . . ?
C68 C67 C67A 128.5(12) . . ?
C66 C67 C67A 123.6(12) . . ?
C67 C68 C69 106.6(11) . . ?
C67 C68 C68A 128.1(12) . . ?
C69 C68 C68A 125.0(13) . . ?
C68B C68A C68 102.2(15) . . ?
C70 C69 N14 123.3(11) . . ?
C70 C69 C68 126.9(13) . . ?
N14 C69 C68 109.7(11) . . ?
C69 C70 C71 128.8(13) . . ?
C71 N15 C74 106.9(10) . . ?
C71 N15 Ru2 127.9(7) . . ?
C74 N15 Ru2 125.2(9) . . ?
N15 C71 C70 123.7(11) . . ?
N15 C71 C72 109.7(10) . . ?
C70 C71 C72 126.6(12) . . ?
C73 C72 C71 107.4(11) . . ?
C73 C72 C72A 129.0(12) . . ?
C71 C72 C72A 123.4(11) . . ?
C72B C72A C72 107.3(13) . . ?
C72 C73 C74 106.6(10) . . ?
C72 C73 C73A 129.1(12) . . ?
C74 C73 C73A 124.3(11) . . ?
N15 C74 C75 124.2(12) . . ?
N15 C74 C73 109.5(10) . . ?
C75 C74 C73 126.3(11) . . ?
C76 C75 C74 128.6(11) . . ?
C76 N16 C79 108.1(9) . . ?
C76 N16 Ru2 123.9(9) . . ?
C79 N16 Ru2 127.9(7) . . ?
N16 C76 C75 126.0(11) . . ?
N16 C76 C77 110.0(10) . . ?
C75 C76 C77 124.0(11) . . ?
C78 C77 C76 106.3(9) . . ?
C78 C77 C77A 131.1(11) . . ?
C76 C77 C77A 122.6(11) . . ?
C77B C77A C77 115.5(12) . . ?
C77 C78 C79 108.1(10) . . ?
C77 C78 C78A 123.8(10) . . ?
C79 C78 C78A 128.1(11) . . ?
N16 C79 C80 124.4(10) . . ?
N16 C79 C78 107.6(10) . . ?
C80 C79 C78 127.9(12) . . ?
C79 C80 C61 127.1(12) . . ?
C79 C80 C60K 117.8(10) . . ?
C61 C80 C60K 115.1(10) . . ?
C82 C81 C86 120.0 . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 C87 130.6 . . ?
C81 C86 C87 109.4 . . ?
C82' C81' O85' 108.0 . . ?
C81' C82' C83' 108.00(6) . . ?
C84' C83' C82' 108.00(6) . . ?
O85' C84' C83' 108.00(7) . . ?
C84' O85' C81' 108.00(5) . . ?
C89 C88 C93 120.0 . . ?
C88 C89 C90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C90 C91 C92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 C94 119.3(10) . . ?
C91 C92 C94 120.5(10) . . ?
C92 C93 C88 120.0 . . ?
C90' C88' O93' 108.0 . . ?
C88' C90' C91' 108.0 . . ?
C92' C91' C90' 108.0 . . ?
O93' C92' C91' 108.0 . . ?
C92' O93' C88' 108.0 . . ?
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
Ga1 O1AL 1.850(8) . ?
Ga1 N4 2.025(10) . ?
Ga1 N1 2.042(9) . ?
Ga1 N3 2.051(9) . ?
Ga1 N2 2.051(11) . ?
Ru1 C2AL 1.815(17) . ?
Ru1 N8 2.052(9) . ?
Ru1 N6 2.066(10) . ?
Ru1 N7 2.075(10) . ?
Ru1 N5 2.079(9) . ?
Ru1 O3AL 2.212(9) . ?
C1AL O1AL 1.391(13) . ?
C2AL O2AL 1.149(15) . ?
C3AL O3AL 1.42(4) . ?
C8AL O3AL 1.30(4) . ?
N4 C16 1.380(13) . ?
N4 C19 1.385(15) . ?
N5 C24 1.339(14) . ?
N5 C21 1.368(15) . ?
N6 C29 1.361(15) . ?
N6 C26 1.362(14) . ?
N8 C36 1.354(13) . ?
N8 C39 1.356(14) . ?
N1 C4 1.367(11) . ?
N1 C1 1.389(11) . ?
C4 C5 1.369(17) . ?
C4 C3 1.433(12) . ?
C3 C2 1.369(12) . ?
C3 C3A 1.492(11) . ?
C3A C3B 1.500(13) . ?
C2 C1 1.460(11) . ?
C2 C2A 1.489(12) . ?
C1 C20 1.420(15) . ?
C5 C6 1.365(17) . ?
N2 C9 1.375(17) . ?
N2 C6 1.400(15) . ?
C6 C7 1.47(2) . ?
C7 C8 1.326(19) . ?
C7 C7A 1.549(18) . ?
C8 C9 1.434(19) . ?
C8 C8A 1.53(2) . ?
C8A C8B 1.46(3) . ?
C9 C10 1.370(17) . ?
C10 C11 1.381(18) . ?
N3 C11 1.372(12) . ?
N3 C14 1.380(11) . ?
C11 C12 1.438(12) . ?
C12 C13 1.347(12) . ?
C12 C12A 1.503(13) . ?
C12A C12B 1.484(15) . ?
C13 C14 1.448(12) . ?
C13 C13A 1.488(12) . ?
C14 C15 1.351(17) . ?
C15 C16 1.399(18) . ?
C16 C17 1.449(18) . ?
C17 C18 1.360(16) . ?
C17 C17A 1.466(15) . ?
C17A C17B 1.519(18) . ?
C18 C19 1.441(15) . ?
C18 C18A 1.512(18) . ?
C19 C20 1.411(14) . ?
C20 C20A 1.482(18) . ?
C20A C20B 1.399(17) . ?
C20A C20N 1.424(19) . ?
C20B C20C 1.395(19) . ?
C20C C20D 1.34(2) . ?
C20D C20E 1.458(19) . ?
C20E C20F 1.356(19) . ?
C20E C20N 1.417(18) . ?
C20F C20G 1.431(19) . ?
C20G C20L 1.431(18) . ?
C20G C20H 1.44(2) . ?
C20H C20I 1.356(19) . ?
C20I C20J 1.416(19) . ?
C20J C20K 1.362(19) . ?
C20K C20L 1.462(18) . ?
C20K C40 1.519(18) . ?
C20L C20M 1.420(18) . ?
C20M C20N 1.384(16) . ?
C21 C40 1.379(16) . ?
C21 C22 1.464(15) . ?
C22 C23 1.363(17) . ?
C22 C22A 1.522(16) . ?
C23 C24 1.464(16) . ?
C23 C23A 1.490(15) . ?
C23A C23B 1.556(19) . ?
C24 C25 1.400(17) . ?
C25 C26 1.377(16) . ?
C26 C27 1.474(17) . ?
C27 C28 1.371(17) . ?
C27 C27A 1.502(16) . ?
C28 C29 1.428(17) . ?
C28 C28A 1.525(19) . ?
C28A C28B 1.51(2) . ?
C29 C30 1.396(16) . ?
C30 C31 1.395(18) . ?
N7 C34 1.346(15) . ?
N7 C31 1.371(16) . ?
C31 C32 1.465(16) . ?
C32 C33 1.38(2) . ?
C32 C32A 1.51(2) . ?
C32A C32B 1.45(2) . ?
C33 C34 1.448(17) . ?
C33 C33A 1.513(17) . ?
C34 C35 1.352(17) . ?
C35 C36 1.399(15) . ?
C36 C37 1.450(17) . ?
C37 C38 1.374(15) . ?
C37 C37A 1.502(15) . ?
C37A C37B 1.513(18) . ?
C38 C39 1.488(16) . ?
C38 C38A 1.514(17) . ?
C39 C40 1.430(14) . ?
Ga2 O4AL 1.856(8) . ?
Ga2 N11 1.979(19) . ?
Ga2 N9 2.050(10) . ?
Ga2 N12 2.057(9) . ?
Ga2 N10 2.061(10) . ?
Ga2 N11' 2.12(2) . ?
Ru2 C5AL 1.799(15) . ?
Ru2 N13 2.053(10) . ?
Ru2 N15 2.052(10) . ?
Ru2 N16 2.065(10) . ?
Ru2 N14 2.073(9) . ?
Ru2 O6AL 2.209(9) . ?
C4AL O4AL 1.391(15) . ?
C5AL O5AL 1.158(14) . ?
C7AL O6AL 1.49(5) . ?
C6AL O6AL 1.42(4) . ?
N9 C44 1.342(13) . ?
N9 C41 1.403(14) . ?
N12 C56 1.356(14) . ?
N12 C59 1.395(15) . ?
C41 C60 1.396(15) . ?
C41 C42 1.414(16) . ?
C42 C43 1.351(16) . ?
C42 C42A 1.519(18) . ?
C43 C44 1.410(18) . ?
C43 C43A 1.514(17) . ?
C43A C43B 1.52(2) . ?
C44 C45 1.409(17) . ?
C45 C46 1.391(19) . ?
N10 C46 1.355(16) . ?
N10 C49 1.367(17) . ?
C46 C47 1.468(17) . ?
C47 C48 1.36(2) . ?
C47 C47A 1.498(17) . ?
C48 C49 1.450(17) . ?
C48 C48A 1.509(19) . ?
C48A C48B 1.53(2) . ?
C49 C50 1.372(19) . ?
C50 C51 1.37(2) . ?
C50 C51' 1.41(2) . ?
N11 C51 1.380(15) . ?
N11 C54 1.385(14) . ?
C51 C52 1.439(15) . ?
C52 C53 1.352(14) . ?
C52 C52A 1.505(15) . ?
C52A C52B 1.480(18) . ?
C53 C54 1.453(15) . ?
C53 C53A 1.490(14) . ?
C54 C55 1.34(3) . ?
N11' C51' 1.379(14) . ?
N11' C54' 1.387(14) . ?
C51' C52' 1.442(14) . ?
C52' C53' 1.350(13) . ?
C52' C52C 1.500(15) . ?
C52C C52D 1.499(17) . ?
C53' C54' 1.454(14) . ?
C53' C53C 1.500(14) . ?
C54' C55 1.39(2) . ?
C55 C56 1.370(17) . ?
C56 C57 1.439(15) . ?
C57 C58 1.355(17) . ?
C57 C57A 1.481(14) . ?
C57A C57B 1.507(17) . ?
C58 C59 1.462(15) . ?
C58 C58A 1.537(16) . ?
C59 C60 1.418(16) . ?
C60 C60A 1.450(17) . ?
C60A C60B 1.343(19) . ?
C60A C60N 1.492(18) . ?
C60B C60C 1.39(2) . ?
C60C C60D 1.34(2) . ?
C60D C60E 1.43(2) . ?
C60E C60F 1.40(2) . ?
C60E C60N 1.445(19) . ?
C60F C60G 1.39(2) . ?
C60G C60L 1.414(18) . ?
C60G C60H 1.44(2) . ?
C60H C60I 1.35(2) . ?
C60I C60J 1.41(2) . ?
C60J C60K 1.381(17) . ?
C60K C60L 1.425(19) . ?
C60K C80 1.504(18) . ?
C60L C60M 1.417(17) . ?
C60M C60N 1.379(18) . ?
N13 C64 1.378(12) . ?
N13 C61 1.392(13) . ?
C61 C80 1.416(14) . ?
C61 C62 1.458(14) . ?
C62 C63 1.363(14) . ?
C62 C62A 1.507(15) . ?
C63 C64 1.434(15) . ?
C63 C63A 1.485(14) . ?
C63A C63B 1.481(16) . ?
C64 C65 1.380(17) . ?
C65 C66 1.378(17) . ?
N14 C69 1.375(14) . ?
N14 C66 1.372(13) . ?
C66 C67 1.465(15) . ?
C67 C68 1.354(15) . ?
C67 C67A 1.511(14) . ?
C68 C69 1.446(14) . ?
C68 C68A 1.509(17) . ?
C68A C68B 1.419(19) . ?
C69 C70 1.368(17) . ?
C70 C71 1.399(16) . ?
N15 C71 1.363(14) . ?
N15 C74 1.369(12) . ?
C71 C72 1.459(14) . ?
C72 C73 1.338(14) . ?
C72 C72A 1.528(16) . ?
C72A C72B 1.453(18) . ?
C73 C74 1.470(15) . ?
C73 C73A 1.502(14) . ?
C74 C75 1.397(17) . ?
C75 C76 1.388(17) . ?
N16 C76 1.358(12) . ?
N16 C79 1.378(13) . ?
C76 C77 1.457(14) . ?
C77 C78 1.351(14) . ?
C77 C77A 1.525(13) . ?
C77A C77B 1.465(15) . ?
C78 C79 1.470(13) . ?
C78 C78A 1.495(15) . ?
C79 C80 1.380(16) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3904 . ?
C81' C82' 1.4200 . ?
C81' O85' 1.4200 . ?
C82' C83' 1.4200(14) . ?
C83' C84' 1.4200 . ?
C84' O85' 1.4200 . ?
C88 C89 1.3900 . ?
C88 C93 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C92 C94 1.546(11) . ?
C88' C90' 1.4200 . ?
C88' O93' 1.4200 . ?
C90' C91' 1.4200 . ?
C91' C92' 1.4200 . ?
C92' O93' 1.4200 . ?
O101 O108 1.2357 . ?
O102 O104 1.0660 1_655 ?
O104 O102 1.0660 1_455 ?
O106 O107 1.0433 . ?
