#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320045.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_4320045
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, 2(C4 H8 O)'
_chemical_formula_sum            'C87 H95 Ga N8 O4 Ru'
_chemical_formula_weight         1487.50
_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                 110.932(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.124(3)
_cell_length_b                   11.6623(11)
_cell_length_c                   30.112(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      3.13
_cell_volume                     7256.7(18)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'θ - 2θ scans'
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1996
_diffrn_reflns_av_sigmaI/netI    0.1622
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10525
_diffrn_reflns_theta_full        56.34
_diffrn_reflns_theta_max         56.34
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
    XABS2, an empirical absorption program.
    S.R. Parkin, B. Moezzi, and H. Hope, J. Appl. Crystallogr., 1995, V. 58,
    p. 53.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular chunk'
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         9455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0905P)²+7.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                4389
_reflns_number_total             9455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001446j_3.cif
_cod_data_source_block           143xb
_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_original_cell_volume        7256.5(17)
_cod_database_code               4320045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22623(4) 0.57865(9) 0.28559(4) 0.0526(3) Uani 1 1 d . . .
Ga1 Ga 0.33453(7) 0.36682(14) 0.24474(6) 0.0621(5) Uani 1 1 d . . .
N1 N 0.3135(5) 0.3743(10) 0.1724(4) 0.064(3) Uani 1 1 d . . .
N2 N 0.4095(5) 0.4733(10) 0.2531(5) 0.074(3) Uani 1 1 d . . .
N3 N 0.3806(5) 0.3150(9) 0.3126(4) 0.064(3) Uani 1 1 d . . .
N4 N 0.2827(5) 0.2171(9) 0.2303(4) 0.062(3) Uani 1 1 d . . .
N5 N 0.2045(4) 0.6642(9) 0.2220(4) 0.056(3) Uani 1 1 d . . .
N6 N 0.3134(4) 0.6654(9) 0.3149(4) 0.055(3) Uani 1 1 d . . .
N7 N 0.2535(4) 0.4795(9) 0.3466(3) 0.054(3) Uani 1 1 d . . .
N8 N 0.1440(4) 0.4819(9) 0.2552(3) 0.052(3) Uani 1 1 d . . .
O1 O 0.2699(3) 0.4573(8) 0.2504(3) 0.068(3) Uani 1 1 d . . .
O2 O 0.1583(4) 0.7455(9) 0.3248(3) 0.076(3) Uani 1 1 d . . .
C1 C 0.2621(7) 0.3213(13) 0.1360(5) 0.068(4) Uani 1 1 d . . .
C2 C 0.2578(7) 0.3670(13) 0.0903(6) 0.068(4) Uani 1 1 d . . .
C2A C 0.2140(7) 0.3335(14) 0.0407(5) 0.089(5) Uani 1 1 d . . .
H2A1 H 0.1689 0.3489 0.0370 0.133 Uiso 1 1 calc R . .
H2A2 H 0.2193 0.2516 0.0358 0.133 Uiso 1 1 calc R . .
H2A3 H 0.2254 0.3782 0.0173 0.133 Uiso 1 1 calc R . .
C3 C 0.3074(7) 0.4395(14) 0.0977(5) 0.079(5) Uani 1 1 d . . .
C3A C 0.3286(7) 0.5066(15) 0.0639(5) 0.092(5) Uani 1 1 d . . .
H3A1 H 0.3466 0.5808 0.0787 0.110 Uiso 1 1 calc R . .
H3A2 H 0.2906 0.5229 0.0350 0.110 Uiso 1 1 calc R . .
C3B C 0.3795(7) 0.4439(14) 0.0498(5) 0.093(5) Uani 1 1 d . . .
H3B1 H 0.3903 0.4898 0.0264 0.140 Uiso 1 1 calc R . .
H3B2 H 0.3625 0.3693 0.0359 0.140 Uiso 1 1 calc R . .
H3B3 H 0.4185 0.4323 0.0780 0.140 Uiso 1 1 calc R . .
C4 C 0.3403(7) 0.4479(12) 0.1473(6) 0.075(4) Uani 1 1 d . . .
C5 C 0.3897(7) 0.5220(15) 0.1708(6) 0.080(5) Uani 1 1 d . . .
H5 H 0.4030 0.5707 0.1507 0.096 Uiso 1 1 calc R . .
C6 C 0.4220(6) 0.5369(13) 0.2171(7) 0.079(5) Uani 1 1 d . . .
C7 C 0.4737(7) 0.6159(15) 0.2401(6) 0.089(5) Uani 1 1 d . . .
C7A C 0.4999(8) 0.6994(15) 0.2122(7) 0.115(7) Uani 1 1 d . . .
H7A1 H 0.4666 0.7562 0.1962 0.172 Uiso 1 1 calc R . .
H7A2 H 0.5116 0.6569 0.1883 0.172 Uiso 1 1 calc R . .
H7A3 H 0.5382 0.7384 0.2340 0.172 Uiso 1 1 calc R . .
C8 C 0.4949(6) 0.5979(14) 0.2861(7) 0.087(5) Uani 1 1 d . . .
C8A C 0.5524(6) 0.6524(13) 0.3258(6) 0.093(5) Uani 1 1 d . . .
H8A1 H 0.5583 0.7319 0.3166 0.111 Uiso 1 1 calc R . .
H8A2 H 0.5422 0.6561 0.3552 0.111 Uiso 1 1 calc R . .
C8B C 0.6143(7) 0.5880(18) 0.3359(7) 0.124(7) Uani 1 1 d . . .
H8B1 H 0.6089 0.5092 0.3452 0.186 Uiso 1 1 calc R . .
H8B2 H 0.6488 0.6257 0.3618 0.186 Uiso 1 1 calc R . .
H8B3 H 0.6257 0.5867 0.3073 0.186 Uiso 1 1 calc R . .
C9 C 0.4549(6) 0.5074(13) 0.2960(7) 0.073(4) Uani 1 1 d . . .
C10 C 0.4630(6) 0.4624(13) 0.3394(6) 0.072(4) Uani 1 1 d . . .
H10 H 0.4940 0.4979 0.3663 0.086 Uiso 1 1 calc R . .
C11 C 0.4301(6) 0.3700(12) 0.3477(5) 0.062(4) Uani 1 1 d . . .
C12 C 0.4449(6) 0.3136(13) 0.3922(5) 0.071(4) Uani 1 1 d . . .
C12A C 0.4982(6) 0.3428(15) 0.4378(6) 0.097(5) Uani 1 1 d . . .
H12A H 0.4870 0.3133 0.4648 0.116 Uiso 1 1 calc R . .
H12B H 0.5021 0.4272 0.4410 0.116 Uiso 1 1 calc R . .
C12B C 0.5629(6) 0.2924(18) 0.4405(7) 0.130(8) Uani 1 1 d . . .
H12C H 0.5958 0.3099 0.4716 0.195 Uiso 1 1 calc R . .
H12D H 0.5758 0.3259 0.4153 0.195 Uiso 1 1 calc R . .
H12E H 0.5588 0.2091 0.4363 0.195 Uiso 1 1 calc R . .
C13 C 0.4044(7) 0.2219(13) 0.3838(6) 0.074(4) Uani 1 1 d . . .
C13A C 0.3992(8) 0.1314(16) 0.4189(6) 0.114(6) Uani 1 1 d . . .
H13A H 0.4184 0.0595 0.4134 0.170 Uiso 1 1 calc R . .
H13B H 0.3536 0.1188 0.4142 0.170 Uiso 1 1 calc R . .
H13C H 0.4224 0.1579 0.4514 0.170 Uiso 1 1 calc R . .
C14 C 0.3643(6) 0.2227(13) 0.3349(5) 0.068(4) Uani 1 1 d . . .
C15 C 0.3165(6) 0.1418(13) 0.3114(5) 0.069(4) Uani 1 1 d . . .
H15 H 0.3104 0.0798 0.3299 0.083 Uiso 1 1 calc R . .
C16 C 0.2775(6) 0.1441(12) 0.2640(6) 0.069(4) Uani 1 1 d . . .
C17 C 0.2251(6) 0.0681(12) 0.2447(5) 0.070(4) Uani 1 1 d . . .
C17A C 0.2044(7) -0.0225(13) 0.2726(5) 0.081(4) Uani 1 1 d . . .
H17A H 0.2432 -0.0598 0.2956 0.098 Uiso 1 1 calc R . .
H17B H 0.1783 -0.0820 0.2506 0.098 Uiso 1 1 calc R . .
C17B C 0.1644(6) 0.0314(12) 0.2994(5) 0.078(4) Uani 1 1 d . . .
H17C H 0.1883 0.0960 0.3185 0.117 Uiso 1 1 calc R . .
H17D H 0.1562 -0.0260 0.3203 0.117 Uiso 1 1 calc R . .
H17E H 0.1231 0.0588 0.2766 0.117 Uiso 1 1 calc R . .
C18 C 0.1929(6) 0.0986(11) 0.1993(5) 0.063(4) Uani 1 1 d . . .
C18A C 0.1303(6) 0.0464(12) 0.1669(5) 0.082(5) Uani 1 1 d . . .
H18A H 0.1395 -0.0094 0.1458 0.124 Uiso 1 1 calc R . .
H18B H 0.1022 0.1069 0.1478 0.124 Uiso 1 1 calc R . .
H18C H 0.1086 0.0079 0.1860 0.124 Uiso 1 1 calc R . .
C19 C 0.2303(7) 0.1900(11) 0.1875(5) 0.068(4) Uani 1 1 d . . .
C20 C 0.2210(6) 0.2420(11) 0.1450(5) 0.060(4) Uani 1 1 d . . .
C20A C 0.1626(8) 0.2112(13) 0.1025(6) 0.079(4) Uani 1 1 d . . .
C20B C 0.1620(9) 0.1158(13) 0.0768(6) 0.098(5) Uani 1 1 d . . .
H20B H 0.1997 0.0692 0.0858 0.118 Uiso 1 1 calc R . .
C20C C 0.1063(9) 0.0818(16) 0.0359(6) 0.109(6) Uani 1 1 d . . .
H20C H 0.1059 0.0121 0.0195 0.131 Uiso 1 1 calc R . .
C20D C 0.0546(9) 0.1537(14) 0.0221(6) 0.114(7) Uani 1 1 d . . .
H20D H 0.0185 0.1360 -0.0057 0.136 Uiso 1 1 calc R . .
C20E C 0.0530(7) 0.2552(12) 0.0482(5) 0.069(4) Uani 1 1 d . . .
C20F C 0.0006(8) 0.3307(15) 0.0340(5) 0.085(5) Uani 1 1 d . . .
H20F H -0.0357 0.3117 0.0066 0.102 Uiso 1 1 calc R . .
C20G C -0.0014(6) 0.4310(14) 0.0574(5) 0.066(4) Uani 1 1 d . . .
C20H C -0.0542(6) 0.5124(14) 0.0417(5) 0.075(4) Uani 1 1 d . . .
H20H H -0.0901 0.4993 0.0132 0.091 Uiso 1 1 calc R . .
C20I C -0.0519(6) 0.6067(14) 0.0678(5) 0.074(4) Uani 1 1 d . . .
H20I H -0.0856 0.6618 0.0566 0.089 Uiso 1 1 calc R . .
C20J C -0.0023(6) 0.6261(12) 0.1104(5) 0.065(4) Uani 1 1 d . . .
H20J H -0.0041 0.6927 0.1281 0.078 Uiso 1 1 calc R . .
C20K C 0.0490(5) 0.5549(11) 0.1284(4) 0.055(3) Uani 1 1 d . . .
C20L C 0.0521(6) 0.4559(12) 0.1003(4) 0.058(3) Uani 1 1 d . . .
C20M C 0.1053(6) 0.3818(11) 0.1153(5) 0.066(4) Uani 1 1 d . . .
H20M H 0.1410 0.3994 0.1434 0.079 Uiso 1 1 calc R . .
C20N C 0.1072(6) 0.2827(11) 0.0899(5) 0.063(4) Uani 1 1 d . . .
C21 C 0.1528(6) 0.6441(11) 0.1795(4) 0.055(3) Uani 1 1 d . . .
C22 C 0.1630(5) 0.7148(10) 0.1424(5) 0.056(3) Uani 1 1 d . . .
C22A C 0.1227(6) 0.7184(13) 0.0906(4) 0.071(4) Uani 1 1 d . . .
H22A H 0.0806 0.7530 0.0863 0.107 Uiso 1 1 calc R . .
H22B H 0.1163 0.6403 0.0777 0.107 Uiso 1 1 calc R . .
H22C H 0.1448 0.7643 0.0737 0.107 Uiso 1 1 calc R . .
C23 C 0.2191(6) 0.7733(11) 0.1620(5) 0.057(3) Uani 1 1 d . . .
C23A C 0.2501(6) 0.8512(13) 0.1382(5) 0.072(4) Uani 1 1 d . . .
H23A H 0.2722 0.9136 0.1603 0.086 Uiso 1 1 calc R . .
H23B H 0.2165 0.8863 0.1103 0.086 Uiso 1 1 calc R . .
C23B C 0.2991(7) 0.7887(13) 0.1220(6) 0.086(5) Uani 1 1 d . . .
H23C H 0.3351 0.7617 0.1499 0.129 Uiso 1 1 calc R . .
H23D H 0.3155 0.8412 0.1036 0.129 Uiso 1 1 calc R . .
H23E H 0.2781 0.7230 0.1022 0.129 Uiso 1 1 calc R . .
C24 C 0.2455(6) 0.7391(11) 0.2111(5) 0.059(4) Uani 1 1 d . . .
C25 C 0.3041(6) 0.7808(13) 0.2451(5) 0.068(4) Uani 1 1 d . . .
H25 H 0.3249 0.8404 0.2344 0.081 Uiso 1 1 calc R . .
C26 C 0.3339(6) 0.7477(12) 0.2900(5) 0.063(4) Uani 1 1 d . . .
C27 C 0.3957(6) 0.7949(12) 0.3235(5) 0.069(4) Uani 1 1 d . . .
C27A C 0.4328(6) 0.8883(13) 0.3110(6) 0.094(5) Uani 1 1 d . . .
H27A H 0.4488 0.8610 0.2864 0.140 Uiso 1 1 calc R . .
H27B H 0.4696 0.9106 0.3394 0.140 Uiso 1 1 calc R . .
H27C H 0.4046 0.9547 0.2990 0.140 Uiso 1 1 calc R . .
C28 C 0.4085(6) 0.7389(13) 0.3647(5) 0.069(4) Uani 1 1 d . . .
C28A C 0.4662(8) 0.7496(17) 0.4102(6) 0.106(6) Uani 1 1 d . . .
H28A H 0.4788 0.6722 0.4239 0.127 Uiso 1 1 calc R . .
H28B H 0.5030 0.7816 0.4028 0.127 Uiso 1 1 calc R . .
C28B C 0.4539(12) 0.824(2) 0.4465(8) 0.185(12) Uani 1 1 d . . .
H28C H 0.4267 0.8892 0.4306 0.278 Uiso 1 1 calc R . .
H28D H 0.4952 0.8527 0.4690 0.278 Uiso 1 1 calc R . .
H28E H 0.4318 0.7795 0.4637 0.278 Uiso 1 1 calc R . .
C29 C 0.3573(6) 0.6553(12) 0.3587(5) 0.067(4) Uani 1 1 d . . .
C30 C 0.3543(5) 0.5770(13) 0.3928(5) 0.070(4) Uani 1 1 d . . .
H30 H 0.3881 0.5804 0.4230 0.084 Uiso 1 1 calc R . .
C31 C 0.3070(6) 0.4946(13) 0.3871(5) 0.067(4) Uani 1 1 d . . .
C32 C 0.3059(6) 0.4100(13) 0.4225(5) 0.069(4) Uani 1 1 d . . .
C32A C 0.3540(7) 0.3998(16) 0.4716(6) 0.097(6) Uani 1 1 d . . .
H32A H 0.3939 0.4413 0.4736 0.117 Uiso 1 1 calc R . .
H32B H 0.3653 0.3180 0.4787 0.117 Uiso 1 1 calc R . .
C32B C 0.3294(9) 0.4472(19) 0.5084(7) 0.137(8) Uani 1 1 d . . .
H32C H 0.3620 0.4355 0.5401 0.206 Uiso 1 1 calc R . .
H32D H 0.2894 0.4075 0.5062 0.206 Uiso 1 1 calc R . .
H32E H 0.3207 0.5293 0.5028 0.206 Uiso 1 1 calc R . .
C33 C 0.2517(6) 0.3442(13) 0.4008(5) 0.074(4) Uani 1 1 d . . .
C33A C 0.2295(7) 0.2440(15) 0.4231(5) 0.096(6) Uani 1 1 d . . .
H33A H 0.2179 0.1796 0.4007 0.144 Uiso 1 1 calc R . .
H33B H 0.1917 0.2668 0.4307 0.144 Uiso 1 1 calc R . .
H33C H 0.2646 0.2208 0.4523 0.144 Uiso 1 1 calc R . .
C34 C 0.2194(5) 0.3897(11) 0.3548(4) 0.053(3) Uani 1 1 d . . .
C35 C 0.1592(6) 0.3525(12) 0.3227(5) 0.062(4) Uani 1 1 d . . .
H35 H 0.1401 0.2896 0.3329 0.075 Uiso 1 1 calc R . .
C36 C 0.1239(5) 0.3967(10) 0.2778(4) 0.051(3) Uani 1 1 d . . .
C37 C 0.0601(5) 0.3588(12) 0.2497(4) 0.055(3) Uani 1 1 d . . .
C37A C 0.0211(6) 0.2682(13) 0.2623(5) 0.072(4) Uani 1 1 d . . .
H37A H 0.0503 0.2158 0.2863 0.086 Uiso 1 1 calc R . .
H37B H -0.0028 0.2227 0.2336 0.086 Uiso 1 1 calc R . .
C37B C -0.0263(8) 0.3219(16) 0.2818(6) 0.111(6) Uani 1 1 d . . .
H37C H -0.0025 0.3634 0.3112 0.167 Uiso 1 1 calc R . .
H37D H -0.0527 0.2618 0.2885 0.167 Uiso 1 1 calc R . .
H37E H -0.0543 0.3755 0.2583 0.167 Uiso 1 1 calc R . .
C38 C 0.0418(5) 0.4191(12) 0.2080(5) 0.058(3) Uani 1 1 d . . .
C38A C -0.0256(5) 0.4126(13) 0.1701(4) 0.068(4) Uani 1 1 d . . .
H38A H -0.0224 0.3865 0.1400 0.102 Uiso 1 1 calc R . .
H38B H -0.0457 0.4887 0.1656 0.102 Uiso 1 1 calc R . .
H38C H -0.0521 0.3585 0.1801 0.102 Uiso 1 1 calc R . .
C39 C 0.0956(5) 0.4975(12) 0.2120(5) 0.056(3) Uani 1 1 d . . .
C40 C 0.1011(5) 0.5688(12) 0.1766(5) 0.055(3) Uani 1 1 d . . .
C41 C 0.1850(6) 0.6788(13) 0.3111(5) 0.063(4) Uani 1 1 d . . .
O3 O 0.1972(10) 0.917(2) 0.4323(8) 0.229(8) Uiso 1 1 d . . .
C42 C 0.2669(11) 0.891(2) 0.4280(9) 0.161(9) Uiso 1 1 d . . .
H42A H 0.2647 0.8858 0.3947 0.194 Uiso 1 1 calc R . .
H42B H 0.3010 0.9456 0.4461 0.194 Uiso 1 1 calc R . .
C43 C 0.2726(12) 0.784(2) 0.4500(9) 0.171(10) Uiso 1 1 d . . .
H43A H 0.2584 0.7268 0.4241 0.206 Uiso 1 1 calc R . .
H43B H 0.3195 0.7714 0.4669 0.206 Uiso 1 1 calc R . .
C44 C 0.2436(12) 0.755(2) 0.4810(9) 0.163(9) Uiso 1 1 d . . .
H44A H 0.2743 0.7593 0.5142 0.196 Uiso 1 1 calc R . .
H44B H 0.2256 0.6764 0.4747 0.196 Uiso 1 1 calc R . .
C45 C 0.1927(11) 0.839(2) 0.4722(8) 0.152(8) Uiso 1 1 d . . .
H45A H 0.1987 0.8840 0.5013 0.182 Uiso 1 1 calc R . .
H45B H 0.1499 0.8008 0.4622 0.182 Uiso 1 1 calc R . .
O4 O 0.0865(15) 0.075(3) -0.0855(10) 0.282(11) Uiso 1 1 d . . .
C46 C 0.026(3) 0.001(5) -0.1040(19) 0.40(3) Uiso 1 1 d . . .
H46A H -0.0110 0.0413 -0.1273 0.486 Uiso 1 1 calc R . .
H46B H 0.0140 -0.0328 -0.0783 0.486 Uiso 1 1 calc R . .
C47 C 0.059(2) -0.087(4) -0.1275(15) 0.32(2) Uiso 1 1 d . . .
H47A H 0.0304 -0.1492 -0.1455 0.386 Uiso 1 1 calc R . .
H47B H 0.0839 -0.0520 -0.1457 0.386 Uiso 1 1 calc R . .
C48 C 0.100(2) -0.117(4) -0.0749(18) 0.37(3) Uiso 1 1 d . . .
H48A H 0.0732 -0.1195 -0.0547 0.445 Uiso 1 1 calc R . .
H48B H 0.1234 -0.1905 -0.0723 0.445 Uiso 1 1 calc R . .
C49 C 0.1443(18) -0.019(4) -0.0631(13) 0.273(18) Uiso 1 1 d . . .
H49A H 0.1756 -0.0210 -0.0798 0.327 Uiso 1 1 calc R . .
H49B H 0.1673 -0.0097 -0.0285 0.327 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0492 0.0322 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 Ru1 N8 92.5(5) . . ?
C41 Ru1 N5 95.5(5) . . ?
N8 Ru1 N5 88.7(4) . . ?
C41 Ru1 N7 90.9(5) . . ?
N8 Ru1 N7 91.1(4) . . ?
N5 Ru1 N7 173.7(4) . . ?
C41 Ru1 N6 92.1(5) . . ?
N8 Ru1 N6 175.3(4) . . ?
N5 Ru1 N6 91.8(4) . . ?
N7 Ru1 N6 87.9(4) . . ?
C41 Ru1 O1 176.0(4) . . ?
N8 Ru1 O1 84.5(3) . . ?
N5 Ru1 O1 82.0(4) . . ?
N7 Ru1 O1 91.7(4) . . ?
N6 Ru1 O1 91.0(3) . . ?
O1 Ga1 N2 105.5(4) . . ?
O1 Ga1 N3 101.9(4) . . ?
N2 Ga1 N3 87.9(5) . . ?
O1 Ga1 N4 96.6(4) . . ?
N2 Ga1 N4 157.7(4) . . ?
N3 Ga1 N4 90.1(4) . . ?
O1 Ga1 N1 100.6(4) . . ?
N2 Ga1 N1 88.3(5) . . ?
N3 Ga1 N1 157.3(4) . . ?
N4 Ga1 N1 85.0(5) . . ?
C4 N1 C1 103.1(12) . . ?
C4 N1 Ga1 127.9(11) . . ?
C1 N1 Ga1 128.2(9) . . ?
C9 N2 C6 106.8(12) . . ?
C9 N2 Ga1 125.9(10) . . ?
C6 N2 Ga1 127.1(10) . . ?
C11 N3 C14 105.4(12) . . ?
C11 N3 Ga1 127.6(9) . . ?
C14 N3 Ga1 126.7(9) . . ?
C16 N4 C19 106.1(11) . . ?
C16 N4 Ga1 124.3(9) . . ?
C19 N4 Ga1 126.4(8) . . ?
C24 N5 C21 106.1(11) . . ?
C24 N5 Ru1 125.0(8) . . ?
C21 N5 Ru1 127.9(9) . . ?
C29 N6 C26 109.4(11) . . ?
C29 N6 Ru1 127.9(10) . . ?
C26 N6 Ru1 122.7(8) . . ?
C34 N7 C31 107.2(11) . . ?
C34 N7 Ru1 125.8(8) . . ?
C31 N7 Ru1 127.0(9) . . ?
C36 N8 C39 106.6(10) . . ?
C36 N8 Ru1 124.9(8) . . ?
C39 N8 Ru1 128.1(9) . . ?
Ga1 O1 Ru1 155.6(4) . . ?
C20 C1 N1 122.9(13) . . ?
C20 C1 C2 127.2(15) . . ?
N1 C1 C2 109.8(13) . . ?
C3 C2 C1 107.5(14) . . ?
C3 C2 C2A 121.7(14) . . ?
C1 C2 C2A 130.2(14) . . ?
C2 C3 C4 107.6(14) . . ?
C2 C3 C3A 131.1(16) . . ?
C4 C3 C3A 121.3(16) . . ?
C3 C3A C3B 112.6(12) . . ?
C5 C4 N1 121.2(16) . . ?
C5 C4 C3 127.0(16) . . ?
N1 C4 C3 111.7(13) . . ?
C6 C5 C4 130.6(16) . . ?
C5 C6 N2 123.6(15) . . ?
C5 C6 C7 128.6(16) . . ?
N2 C6 C7 107.8(15) . . ?
C8 C7 C6 109.2(15) . . ?
C8 C7 C7A 128.3(16) . . ?
C6 C7 C7A 122.3(16) . . ?
C7 C8 C9 108.3(15) . . ?
C7 C8 C8A 129.8(15) . . ?
C9 C8 C8A 121.9(16) . . ?
C8B C8A C8 113.1(15) . . ?
C10 C9 N2 126.1(13) . . ?
C10 C9 C8 126.1(16) . . ?
N2 C9 C8 107.8(14) . . ?
C9 C10 C11 125.6(15) . . ?
C10 C11 N3 123.7(14) . . ?
C10 C11 C12 125.2(14) . . ?
N3 C11 C12 111.0(12) . . ?
C13 C12 C11 105.9(13) . . ?
C13 C12 C12A 127.0(14) . . ?
C11 C12 C12A 126.9(14) . . ?
C12 C12A C12B 112.2(15) . . ?
C12 C13 C14 108.3(13) . . ?
C12 C13 C13A 128.5(15) . . ?
C14 C13 C13A 123.2(14) . . ?
N3 C14 C15 124.0(14) . . ?
N3 C14 C13 109.5(13) . . ?
C15 C14 C13 126.5(14) . . ?
C16 C15 C14 126.0(14) . . ?
N4 C16 C15 126.6(13) . . ?
N4 C16 C17 111.2(13) . . ?
C15 C16 C17 122.1(14) . . ?
C18 C17 C16 108.2(13) . . ?
C18 C17 C17A 126.3(13) . . ?
C16 C17 C17A 125.1(14) . . ?
C17 C17A C17B 110.6(12) . . ?
C17 C18 C19 107.5(13) . . ?
C17 C18 C18A 125.6(13) . . ?
C19 C18 C18A 126.9(13) . . ?
C20 C19 N4 123.4(13) . . ?
C20 C19 C18 129.9(14) . . ?
N4 C19 C18 106.7(12) . . ?
C19 C20 C1 126.1(14) . . ?
C19 C20 C20A 119.3(13) . . ?
C1 C20 C20A 114.6(13) . . ?
C20B C20A C20N 120.0(16) . . ?
C20B C20A C20 121.0(14) . . ?
C20N C20A C20 119.0(14) . . ?
C20A C20B C20C 122.8(17) . . ?
C20D C20C C20B 117.2(17) . . ?
C20C C20D C20E 121.9(16) . . ?
C20F C20E C20N 118.3(14) . . ?
C20F C20E C20D 122.4(14) . . ?
C20N C20E C20D 119.3(14) . . ?
C20G C20F C20E 123.7(14) . . ?
C20F C20G C20L 117.8(13) . . ?
C20F C20G C20H 124.1(13) . . ?
C20L C20G C20H 118.1(14) . . ?
C20I C20H C20G 119.3(12) . . ?
C20H C20I C20J 122.1(13) . . ?
C20K C20J C20I 123.2(14) . . ?
C20J C20K C20L 117.6(12) . . ?
C20J C20K C40 124.3(13) . . ?
C20L C20K C40 118.0(11) . . ?
C20M C20L C20G 119.5(13) . . ?
C20M C20L C20K 121.0(12) . . ?
C20G C20L C20K 119.4(12) . . ?
C20N C20M C20L 121.5(13) . . ?
C20M C20N C20A 122.3(13) . . ?
C20M C20N C20E 119.1(12) . . ?
C20A C20N C20E 118.5(14) . . ?
N5 C21 C40 122.4(11) . . ?
N5 C21 C22 107.7(11) . . ?
C40 C21 C22 129.8(11) . . ?
C23 C22 C21 108.5(11) . . ?
C23 C22 C22A 123.6(12) . . ?
C21 C22 C22A 127.7(11) . . ?
C22 C23 C24 106.3(12) . . ?
C22 C23 C23A 127.9(13) . . ?
C24 C23 C23A 125.7(12) . . ?
C23 C23A C23B 111.7(12) . . ?
N5 C24 C25 123.5(13) . . ?
N5 C24 C23 111.2(11) . . ?
C25 C24 C23 125.2(13) . . ?
C26 C25 C24 128.7(14) . . ?
C25 C26 N6 127.5(12) . . ?
C25 C26 C27 125.7(14) . . ?
N6 C26 C27 106.8(12) . . ?
C28 C27 C26 106.7(13) . . ?
C28 C27 C27A 129.6(12) . . ?
C26 C27 C27A 123.8(14) . . ?
C27 C28 C29 108.4(12) . . ?
C27 C28 C28A 129.2(13) . . ?
C29 C28 C28A 122.4(13) . . ?
C28B C28A C28 113.4(17) . . ?
N6 C29 C30 125.3(12) . . ?
N6 C29 C28 108.7(12) . . ?
C30 C29 C28 126.0(13) . . ?
C31 C30 C29 126.6(12) . . ?
N7 C31 C30 124.8(13) . . ?
N7 C31 C32 109.2(12) . . ?
C30 C31 C32 126.0(12) . . ?
C33 C32 C31 105.6(12) . . ?
C33 C32 C32A 128.4(14) . . ?
C31 C32 C32A 126.1(12) . . ?
C32 C32A C32B 112.7(14) . . ?
C32 C33 C34 107.8(12) . . ?
C32 C33 C33A 125.7(13) . . ?
C34 C33 C33A 126.4(12) . . ?
N7 C34 C35 124.3(11) . . ?
N7 C34 C33 110.3(11) . . ?
C35 C34 C33 125.4(12) . . ?
C36 C35 C34 128.0(12) . . ?
N8 C36 C35 125.6(11) . . ?
N8 C36 C37 111.1(11) . . ?
C35 C36 C37 123.3(12) . . ?
C38 C37 C36 106.8(11) . . ?
C38 C37 C37A 125.9(11) . . ?
C36 C37 C37A 127.3(12) . . ?
C37 C37A C37B 110.4(13) . . ?
C37 C38 C39 106.2(10) . . ?
C37 C38 C38A 123.5(11) . . ?
C39 C38 C38A 129.7(12) . . ?
N8 C39 C40 123.6(11) . . ?
N8 C39 C38 109.3(11) . . ?
C40 C39 C38 126.7(11) . . ?
C39 C40 C21 127.7(11) . . ?
C39 C40 C20K 115.4(11) . . ?
C21 C40 C20K 116.6(11) . . ?
O2 C41 Ru1 176.0(13) . . ?
C45 O3 C42 106.1(18) . . ?
C43 C42 O3 93(2) . . ?
C44 C43 C42 125(3) . . ?
C43 C44 C45 104(2) . . ?
C44 C45 O3 106(2) . . ?
C46 O4 C49 103(3) . . ?
O4 C46 C47 93(4) . . ?
C48 C47 C46 83(3) . . ?
C49 C48 C47 100(4) . . ?
C48 C49 O4 94(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C41 1.812(16) . ?
Ru1 N8 2.056(9) . ?
Ru1 N5 2.057(11) . ?
Ru1 N7 2.071(10) . ?
Ru1 N6 2.075(10) . ?
Ru1 O1 2.190(8) . ?
Ga1 O1 1.832(7) . ?
Ga1 N2 2.014(12) . ?
Ga1 N3 2.023(11) . ?
Ga1 N4 2.048(11) . ?
Ga1 N1 2.060(11) . ?
N1 C4 1.406(17) . ?
N1 C1 1.409(17) . ?
N2 C9 1.381(19) . ?
N2 C6 1.420(18) . ?
N3 C11 1.378(16) . ?
N3 C14 1.382(16) . ?
N4 C16 1.362(16) . ?
N4 C19 1.428(17) . ?
N5 C24 1.382(15) . ?
N5 C21 1.400(14) . ?
N6 C29 1.335(15) . ?
N6 C26 1.390(16) . ?
N7 C34 1.364(14) . ?
N7 C31 1.374(14) . ?
N8 C36 1.365(14) . ?
N8 C39 1.370(14) . ?
O2 C41 1.140(15) . ?
C1 C20 1.391(18) . ?
C1 C2 1.447(18) . ?
C2 C3 1.34(2) . ?
C2 C2A 1.511(19) . ?
C3 C4 1.41(2) . ?
C3 C3A 1.486(19) . ?
C3A C3B 1.526(18) . ?
C4 C5 1.38(2) . ?
C5 C6 1.33(2) . ?
C6 C7 1.44(2) . ?
C7 C8 1.31(2) . ?
C7 C7A 1.53(2) . ?
C8 C9 1.475(19) . ?
C8 C8A 1.54(2) . ?
C8A C8B 1.49(2) . ?
C9 C10 1.360(19) . ?
C10 C11 1.371(18) . ?
C11 C12 1.424(18) . ?
C12 C13 1.359(18) . ?
C12 C12A 1.494(18) . ?
C12A C12B 1.52(2) . ?
C13 C14 1.423(19) . ?
C13 C13A 1.53(2) . ?
C14 C15 1.406(18) . ?
C15 C16 1.378(18) . ?
C16 C17 1.410(18) . ?
C17 C18 1.344(18) . ?
C17 C17A 1.519(18) . ?
C17A C17B 1.528(19) . ?
C18 C19 1.469(18) . ?
C18 C18A 1.508(18) . ?
C19 C20 1.362(17) . ?
C20 C20A 1.502(19) . ?
C20A C20B 1.35(2) . ?
C20A C20N 1.417(18) . ?
C20B C20C 1.45(2) . ?
C20C C20D 1.36(2) . ?
C20D C20E 1.43(2) . ?
C20E C20F 1.394(19) . ?
C20E C20N 1.429(17) . ?
C20F C20G 1.37(2) . ?
C20G C20L 1.436(16) . ?
C20G C20H 1.448(18) . ?
C20H C20I 1.343(19) . ?
C20I C20J 1.377(18) . ?
C20J C20K 1.352(16) . ?
C20K C20L 1.448(17) . ?
C20K C40 1.504(16) . ?
C20L C20M 1.399(16) . ?
C20M C20N 1.394(17) . ?
C21 C40 1.420(16) . ?
C21 C22 1.470(17) . ?
C22 C23 1.353(16) . ?
C22 C22A 1.496(16) . ?
C23 C24 1.438(17) . ?
C23 C23A 1.469(17) . ?
C23A C23B 1.522(18) . ?
C24 C25 1.421(17) . ?
C25 C26 1.333(17) . ?
C26 C27 1.485(17) . ?
C27 C28 1.338(18) . ?
C27 C27A 1.491(19) . ?
C28 C29 1.457(18) . ?
C28 C28A 1.508(19) . ?
C28A C28B 1.50(3) . ?
C29 C30 1.393(18) . ?
C30 C31 1.385(18) . ?
C31 C32 1.458(18) . ?
C32 C33 1.377(17) . ?
C32 C32A 1.485(18) . ?
C32A C32B 1.50(2) . ?
C33 C34 1.415(16) . ?
C33 C33A 1.514(19) . ?
C34 C35 1.406(16) . ?
C35 C36 1.398(16) . ?
C36 C37 1.431(15) . ?
C37 C38 1.369(16) . ?
C37 C37A 1.496(17) . ?
C37A C37B 1.51(2) . ?
C38 C39 1.470(17) . ?
C38 C38A 1.523(15) . ?
C39 C40 1.392(17) . ?
O3 C45 1.54(3) . ?
O3 C42 1.62(3) . ?
C42 C43 1.39(3) . ?
C43 C44 1.35(3) . ?
C44 C45 1.44(3) . ?
O4 C46 1.51(5) . ?
O4 C49 1.64(4) . ?
C46 C47 1.57(6) . ?
C47 C48 1.56(5) . ?
C48 C49 1.46(5) . ?
