#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320043.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_4320043
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         'C80 H84 Ga2 N8 O2, 3.8(C H3 OH)'
_chemical_formula_sum            'C83.8 H99.2 Ga2 N8 O5.8'
_chemical_formula_weight         1452.81
_chemical_name_common            'DPA [GaOMe]₂'
_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                 93.990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.916(2)
_cell_length_b                   19.428(3)
_cell_length_c                   23.213(5)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.86
_cell_volume                     7610(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Syntex P2₁'
_diffrn_measurement_method       'θ -2θ scans'
_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  0.098
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15593
_diffrn_reflns_theta_full        56.85
_diffrn_reflns_theta_max         56.85
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.69
_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            red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         10540
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0960
_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)+(0.1370P)²+20.4902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2749
_reflns_number_gt                6223
_reflns_number_total             10540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001446j_1.cif
_cod_data_source_block           61xd
_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               4320043
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
Ga1 Ga 0.70022(7) 0.39945(5) 0.17889(4) 0.0491(4) Uani 1 1 d . . .
N1 N 0.7805(5) 0.4042(3) 0.1188(3) 0.052(2) Uani 1 1 d . A .
O1 O 0.6278(5) 0.3357(3) 0.1474(3) 0.0696(19) Uani 1 1 d . A .
C1 C 0.8485(6) 0.3638(4) 0.1168(4) 0.053(2) Uani 1 1 d . . .
Ga2 Ga 0.79969(6) 0.60995(5) 0.30566(4) 0.0413(3) Uani 1 1 d . A .
O2 O 0.8788(3) 0.6659(3) 0.3401(2) 0.0476(15) Uani 1 1 d . . .
C2A C 0.9676(6) 0.3476(5) 0.0531(4) 0.060(3) Uani 1 1 d . . .
H2A1 H 0.9978 0.3337 0.0893 0.073 Uiso 1 1 calc R A .
H2A2 H 1.0005 0.3804 0.0326 0.073 Uiso 1 1 calc R . .
C2B C 0.9511(7) 0.2840(5) 0.0153(4) 0.073(3) Uani 1 1 d . A .
H2B1 H 0.9196 0.2509 0.0359 0.109 Uiso 1 1 calc R . .
H2B2 H 1.0014 0.2627 0.0065 0.109 Uiso 1 1 calc R . .
H2B3 H 0.9217 0.2977 -0.0208 0.109 Uiso 1 1 calc R . .
C2 C 0.8922(6) 0.3826(4) 0.0675(3) 0.051(2) Uani 1 1 d . A .
N3 N 0.6572(5) 0.4259(4) 0.2549(3) 0.0513(19) Uani 1 1 d . A .
C3 C 0.8520(6) 0.4340(4) 0.0387(3) 0.050(2) Uani 1 1 d . . .
C3A C 0.8810(7) 0.4699(5) -0.0122(4) 0.069(3) Uani 1 1 d . A .
H3A1 H 0.9368 0.4585 -0.0157 0.104 Uiso 1 1 calc R . .
H3A2 H 0.8755 0.5198 -0.0073 0.104 Uiso 1 1 calc R . .
H3A3 H 0.8497 0.4553 -0.0471 0.104 Uiso 1 1 calc R . .
N4 N 0.7711(5) 0.3321(4) 0.2247(3) 0.061(2) Uani 1 1 d . A .
C4 C 0.7811(6) 0.4456(4) 0.0696(4) 0.051(2) Uani 1 1 d . A .
N5 N 0.8487(4) 0.5861(3) 0.2303(3) 0.0434(17) Uani 1 1 d . . .
C5 C 0.7172(6) 0.4901(4) 0.0530(3) 0.056(3) Uani 1 1 d . . .
C5A C 0.7215(6) 0.5297(4) -0.0020(4) 0.062(3) Uani 1 1 d . A .
C5B C 0.7026(8) 0.5028(5) -0.0558(4) 0.083(4) Uani 1 1 d . . .
H5B H 0.6836 0.4569 -0.0598 0.099 Uiso 1 1 calc R A .
C5C C 0.7118(8) 0.5450(7) -0.1067(4) 0.098(4) Uani 1 1 d . A .
H5C H 0.6988 0.5260 -0.1439 0.117 Uiso 1 1 calc R . .
C5D C 0.7381(9) 0.6098(6) -0.1024(4) 0.093(4) Uani 1 1 d . . .
H5D H 0.7426 0.6360 -0.1366 0.111 Uiso 1 1 calc R A .
C5E C 0.7596(7) 0.6404(5) -0.0478(4) 0.067(3) Uani 1 1 d . A .
C5F C 0.7887(7) 0.7067(5) -0.0432(4) 0.068(3) Uani 1 1 d . . .
H5F H 0.7955 0.7322 -0.0774 0.082 Uiso 1 1 calc R A .
C5G C 0.8084(6) 0.7373(5) 0.0102(4) 0.063(3) Uani 1 1 d . A .
C5H C 0.8386(7) 0.8058(5) 0.0175(5) 0.072(3) Uani 1 1 d . . .
H5H H 0.8444 0.8335 -0.0157 0.086 Uiso 1 1 calc R A .
C5I C 0.8584(7) 0.8315(5) 0.0692(5) 0.074(3) Uani 1 1 d . A .
H5I H 0.8791 0.8768 0.0727 0.088 Uiso 1 1 calc R . .
C5J C 0.8490(6) 0.7918(5) 0.1195(4) 0.061(3) Uani 1 1 d . . .
H5J H 0.8639 0.8116 0.1561 0.074 Uiso 1 1 calc R A .
C5K C 0.8193(6) 0.7260(5) 0.1176(4) 0.059(3) Uani 1 1 d . A .
C5L C 0.7971(6) 0.6962(4) 0.0626(4) 0.051(2) Uani 1 1 d . . .
C5M C 0.7674(6) 0.6306(4) 0.0554(3) 0.051(2) Uani 1 1 d . A .
H5M H 0.7586 0.6047 0.0891 0.061 Uiso 1 1 calc R . .
C5N C 0.7496(6) 0.5998(4) 0.0023(3) 0.052(2) Uani 1 1 d . . .
N7 N 0.7213(4) 0.6141(3) 0.3678(3) 0.0486(18) Uani 1 1 d . A .
N2 N 0.6500(8) 0.4850(6) 0.1423(5) 0.048(5) Uiso 0.78(2) 1 d PD A 1
C6 C 0.6541(11) 0.5052(10) 0.0846(7) 0.051(7) Uiso 0.78(2) 1 d PD A 1
C7 C 0.5836(9) 0.5479(8) 0.0689(5) 0.068(5) Uiso 0.78(2) 1 d PD A 1
C7A C 0.5579(10) 0.5764(9) 0.0091(6) 0.076(5) Uiso 0.78(2) 1 d PD A 1
C8 C 0.5464(9) 0.5590(7) 0.1177(5) 0.068(4) Uiso 0.78(2) 1 d PD A 1
C8A C 0.4706(9) 0.6026(8) 0.1246(7) 0.090(6) Uiso 0.78(2) 1 d PD A 1
C8B C 0.4972(14) 0.6737(11) 0.1414(10) 0.149(9) Uiso 0.78(2) 1 d PD A 1
C9 C 0.5878(9) 0.5200(7) 0.1626(6) 0.061(4) Uiso 0.78(2) 1 d PD A 1
N2' N 0.660(3) 0.494(2) 0.1510(16) 0.056(19) Uiso 0.22(2) 1 d PD A 2
C6' C 0.657(4) 0.511(4) 0.0922(16) 0.07(4) Uiso 0.22(2) 1 d PD A 2
C7' C 0.599(2) 0.567(2) 0.0809(12) 0.046(12) Uiso 0.22(2) 1 d PD A 2
C7A' C 0.568(3) 0.599(2) 0.0236(14) 0.058(14) Uiso 0.22(2) 1 d PD A 2
C8' C 0.575(2) 0.5853(18) 0.1330(12) 0.048(12) Uiso 0.22(2) 1 d PD A 2
C8A' C 0.510(3) 0.639(2) 0.144(2) 0.11(2) Uiso 0.22(2) 1 d PD A 2
C8B' C 0.433(2) 0.603(3) 0.143(3) 0.11(2) Uiso 0.22(2) 1 d PD A 2
C9' C 0.609(3) 0.538(2) 0.1754(12) 0.045(12) Uiso 0.22(2) 1 d PD A 2
N8 N 0.8301(4) 0.5139(3) 0.3363(3) 0.0487(18) Uani 1 1 d . A .
C10 C 0.5738(7) 0.5230(6) 0.2227(5) 0.086(4) Uani 1 1 d . . .
H10 H 0.5410 0.5592 0.2348 0.103 Uiso 1 1 calc R A 1
C11 C 0.6040(6) 0.4779(5) 0.2645(4) 0.060(3) Uani 1 1 d . A .
C12 C 0.5799(6) 0.4757(6) 0.3236(4) 0.069(3) Uani 1 1 d . . .
C12A C 0.5234(7) 0.5263(6) 0.3481(5) 0.090(4) Uani 1 1 d . A .
H12A H 0.4690 0.5150 0.3340 0.136 Uiso 1 1 calc R . .
H12B H 0.5363 0.5730 0.3358 0.136 Uiso 1 1 calc R . .
H12C H 0.5282 0.5237 0.3904 0.136 Uiso 1 1 calc R . .
C13 C 0.6176(7) 0.4230(6) 0.3485(4) 0.072(3) Uani 1 1 d . A .
C13A C 0.6170(8) 0.3984(7) 0.4100(5) 0.100(4) Uani 1 1 d . . .
H13A H 0.6706 0.3822 0.4235 0.120 Uiso 1 1 calc R A .
H13B H 0.6029 0.4372 0.4351 0.120 Uiso 1 1 calc R . .
C13B C 0.5616(8) 0.3440(9) 0.4149(5) 0.124(6) Uani 1 1 d . A .
H13C H 0.5086 0.3600 0.4014 0.186 Uiso 1 1 calc R . .
H13D H 0.5616 0.3296 0.4553 0.186 Uiso 1 1 calc R . .
H13E H 0.5766 0.3050 0.3912 0.186 Uiso 1 1 calc R . .
C14 C 0.6662(6) 0.3907(5) 0.3065(4) 0.062(3) Uani 1 1 d . . .
C15 C 0.7097(7) 0.3328(6) 0.3159(5) 0.085(4) Uani 1 1 d . A .
H15 H 0.7051 0.3090 0.3513 0.102 Uiso 1 1 calc R . .
C16 C 0.7597(7) 0.3066(5) 0.2778(4) 0.075(3) Uani 1 1 d . . .
C17 C 0.8144(9) 0.2499(6) 0.2907(5) 0.097(4) Uani 1 1 d . A .
C17A C 0.8191(9) 0.2085(8) 0.3465(6) 0.125(6) Uani 1 1 d . . .
H17A H 0.8717 0.1860 0.3513 0.150 Uiso 1 1 calc R A .
H17B H 0.8146 0.2403 0.3794 0.150 Uiso 1 1 calc R . .
C17B C 0.7563(10) 0.1545(9) 0.3483(8) 0.173(9) Uani 1 1 d . A .
H17C H 0.7039 0.1761 0.3429 0.260 Uiso 1 1 calc R . .
H17D H 0.7613 0.1310 0.3858 0.260 Uiso 1 1 calc R . .
H17E H 0.7625 0.1209 0.3174 0.260 Uiso 1 1 calc R . .
C18 C 0.8593(8) 0.2430(6) 0.2454(5) 0.085(4) Uani 1 1 d . . .
C18A C 0.9259(8) 0.1918(6) 0.2376(5) 0.108(5) Uani 1 1 d . A .
H18A H 0.9434 0.1719 0.2751 0.161 Uiso 1 1 calc R . .
H18B H 0.9705 0.2155 0.2215 0.161 Uiso 1 1 calc R . .
H18C H 0.9067 0.1551 0.2112 0.161 Uiso 1 1 calc R . .
C19 C 0.8330(7) 0.2961(5) 0.2047(4) 0.067(3) Uani 1 1 d . A .
C20 C 0.8701(6) 0.3128(5) 0.1547(4) 0.061(3) Uani 1 1 d . A .
H20 H 0.9147 0.2858 0.1464 0.073 Uiso 1 1 calc R . .
C21 C 0.9009(6) 0.5316(4) 0.2233(3) 0.050(2) Uani 1 1 d . A .
C22 C 0.9453(6) 0.5430(4) 0.1732(4) 0.053(2) Uani 1 1 d . . .
C22A C 1.0087(6) 0.4959(5) 0.1541(4) 0.059(3) Uani 1 1 d . . .
H22A H 0.9940 0.4478 0.1626 0.070 Uiso 1 1 calc R . .
H22B H 1.0110 0.5001 0.1118 0.070 Uiso 1 1 calc R . .
C22B C 1.0893(6) 0.5101(6) 0.1824(5) 0.078(3) Uani 1 1 d . . .
H22C H 1.1048 0.5575 0.1738 0.118 Uiso 1 1 calc R . .
H22D H 1.1277 0.4780 0.1675 0.118 Uiso 1 1 calc R . .
H22E H 1.0883 0.5043 0.2242 0.118 Uiso 1 1 calc R . .
C23 C 0.9224(6) 0.6047(5) 0.1505(4) 0.054(2) Uani 1 1 d . . .
C23A C 0.9602(6) 0.6379(5) 0.1026(4) 0.069(3) Uani 1 1 d . . .
H23A H 1.0144 0.6205 0.1011 0.103 Uiso 1 1 calc R . .
H23B H 0.9616 0.6878 0.1087 0.103 Uiso 1 1 calc R . .
H23C H 0.9298 0.6276 0.0662 0.103 Uiso 1 1 calc R . .
C24 C 0.8584(5) 0.6298(4) 0.1845(3) 0.046(2) Uani 1 1 d . A .
C25 C 0.8086(6) 0.6861(4) 0.1717(3) 0.048(2) Uani 1 1 d . . .
N6 N 0.7337(4) 0.6801(3) 0.2591(3) 0.0465(18) Uani 1 1 d D . .
C26 C 0.7462(5) 0.7057(4) 0.2046(3) 0.047(2) Uani 1 1 d D A .
C27 C 0.6851(5) 0.7565(5) 0.1887(3) 0.053(2) Uani 1 1 d D . .
C27A C 0.6675(7) 0.7946(6) 0.1325(4) 0.077(3) Uani 1 1 d D A .
H27A H 0.6133 0.8128 0.1311 0.115 Uiso 1 1 calc R . .
H27B H 0.6728 0.7631 0.1001 0.115 Uiso 1 1 calc R . .
H27C H 0.7050 0.8328 0.1300 0.115 Uiso 1 1 calc R . .
C28 C 0.6408(6) 0.7642(5) 0.2347(4) 0.067(3) Uani 1 1 d D A .
C28A C 0.5700(7) 0.8123(7) 0.2408(5) 0.094(4) Uani 1 1 d D . .
H28A H 0.5359 0.8123 0.2044 0.113 Uiso 1 1 calc R A .
H28B H 0.5382 0.7954 0.2721 0.113 Uiso 1 1 calc R . .
C28B C 0.5973(10) 0.8832(7) 0.2542(7) 0.152(7) Uani 1 1 d D A .
H28C H 0.6151 0.8864 0.2952 0.229 Uiso 1 1 calc R . .
H28D H 0.5535 0.9154 0.2456 0.229 Uiso 1 1 calc R . .
H28E H 0.6413 0.8947 0.2306 0.229 Uiso 1 1 calc R . .
C29 C 0.6706(6) 0.7162(5) 0.2784(3) 0.062(3) Uani 1 1 d D A .
C30 C 0.6422(6) 0.7119(5) 0.3328(4) 0.070(3) Uani 1 1 d . . .
H30 H 0.6025 0.7441 0.3415 0.084 Uiso 1 1 calc R A .
C31 C 0.6654(6) 0.6661(5) 0.3751(3) 0.056(2) Uani 1 1 d . A .
C32 C 0.6371(6) 0.6614(6) 0.4315(4) 0.070(3) Uani 1 1 d . . .
C32A C 0.5775(8) 0.7142(7) 0.4550(4) 0.106(5) Uani 1 1 d . A .
H32A H 0.5231 0.6986 0.4452 0.160 Uiso 1 1 calc R . .
H32B H 0.5854 0.7594 0.4376 0.160 Uiso 1 1 calc R . .
H32C H 0.5865 0.7176 0.4971 0.160 Uiso 1 1 calc R . .
C33 C 0.6729(6) 0.6062(5) 0.4586(4) 0.062(3) Uani 1 1 d . A .
C33A C 0.6635(8) 0.5824(6) 0.5185(4) 0.076(3) Uani 1 1 d . . .
H33A H 0.7128 0.5589 0.5330 0.092 Uiso 1 1 calc R A .
H33B H 0.6567 0.6231 0.5432 0.092 Uiso 1 1 calc R . .
C33B C 0.6002(11) 0.5380(9) 0.5244(6) 0.156(7) Uani 1 1 d . A .
H33C H 0.5506 0.5612 0.5116 0.233 Uiso 1 1 calc R . .
H33D H 0.5985 0.5246 0.5650 0.233 Uiso 1 1 calc R . .
H33E H 0.6067 0.4968 0.5008 0.233 Uiso 1 1 calc R . .
C34 C 0.7253(5) 0.5770(4) 0.4191(3) 0.049(2) Uani 1 1 d . . .
C35 C 0.7710(6) 0.5188(4) 0.4295(4) 0.055(2) Uani 1 1 d . A .
H35 H 0.7693 0.4974 0.4662 0.066 Uiso 1 1 calc R . .
C36 C 0.8181(6) 0.4900(4) 0.3913(4) 0.051(2) Uani 1 1 d . . .
C37 C 0.8648(7) 0.4277(5) 0.4018(4) 0.068(3) Uani 1 1 d . A .
C37A C 0.8684(7) 0.3874(5) 0.4572(4) 0.077(3) Uani 1 1 d . . .
H37A H 0.8159 0.3881 0.4734 0.092 Uiso 1 1 calc R A .
H37B H 0.8821 0.3389 0.4494 0.092 Uiso 1 1 calc R . .
C37B C 0.9293(8) 0.4177(7) 0.4999(5) 0.104(4) Uani 1 1 d . A .
H37C H 0.9808 0.4189 0.4830 0.156 Uiso 1 1 calc R . .
H37D H 0.9333 0.3893 0.5349 0.156 Uiso 1 1 calc R . .
H37E H 0.9136 0.4645 0.5097 0.156 Uiso 1 1 calc R . .
C38 C 0.9018(7) 0.4148(5) 0.3528(5) 0.069(3) Uani 1 1 d . . .
C38A C 0.9595(8) 0.3602(5) 0.3428(5) 0.099(4) Uani 1 1 d . A .
H38A H 0.9553 0.3237 0.3715 0.149 Uiso 1 1 calc R . .
H38B H 1.0132 0.3795 0.3462 0.149 Uiso 1 1 calc R . .
H38C H 0.9486 0.3411 0.3040 0.149 Uiso 1 1 calc R . .
C39 C 0.8823(6) 0.4692(4) 0.3130(4) 0.053(2) Uani 1 1 d . A .
C40 C 0.9132(6) 0.4771(4) 0.2595(4) 0.052(2) Uani 1 1 d . . .
H40 H 0.9460 0.4411 0.2471 0.062 Uiso 1 1 calc R A .
C41 C 0.5521(8) 0.3568(7) 0.1271(6) 0.110(5) Uani 1 1 d . . .
H41A H 0.5260 0.3797 0.1583 0.166 Uiso 1 1 calc R A .
H41B H 0.5209 0.3167 0.1138 0.166 Uiso 1 1 calc R . .
H41C H 0.5562 0.3890 0.0949 0.166 Uiso 1 1 calc R . .
C42 C 0.9406(6) 0.6368(5) 0.3747(4) 0.066(3) Uani 1 1 d . . .
H42A H 0.9190 0.6110 0.4063 0.099 Uiso 1 1 calc R . .
H42B H 0.9756 0.6733 0.3907 0.099 Uiso 1 1 calc R . .
H42C H 0.9708 0.6055 0.3514 0.099 Uiso 1 1 calc R . .
O3 O 0.91(4) 0.80(3) 0.331(19) 0.135(3) Uiso 0.35(4) 1 d PD B 1
C50 C 0.88(3) 0.82(3) 0.280(15) 0.135(3) Uiso 0.35(4) 1 d PD B 1
H50A H 0.8248 0.8253 0.2780 0.203 Uiso 0.35 1 calc P B 1
H50B H 0.8998 0.7927 0.2496 0.203 Uiso 0.35 1 calc P B 1
H50C H 0.9048 0.8689 0.2757 0.203 Uiso 0.35 1 calc P B 1
O4 O 0.925(3) 0.782(3) 0.283(2) 0.135(3) Uiso 0.26(3) 1 d PD C 2
C51 C 0.90(2) 0.800(18) 0.334(7) 0.135(3) Uiso 0.26(3) 1 d PD C 2
H51A H 0.9448 0.7839 0.3632 0.203 Uiso 0.26 1 calc P C 2
H51B H 0.8532 0.7793 0.3410 0.203 Uiso 0.26 1 calc P C 2
H51C H 0.9004 0.8502 0.3357 0.203 Uiso 0.26 1 calc P C 2
O5 O 0.880(16) 0.824(16) 0.281(9) 0.135(3) Uiso 0.38(4) 1 d PD D 3
C52 C 0.91(6) 0.80(5) 0.33(2) 0.135(3) Uiso 0.38(4) 1 d PD D 3
H52A H 0.9645 0.8091 0.3363 0.203 Uiso 0.38 1 calc P D 3
H52B H 0.9013 0.7479 0.3294 0.203 Uiso 0.38 1 calc P D 3
H52C H 0.8794 0.8175 0.3615 0.203 Uiso 0.38 1 calc P D 3
O6 O 0.7155(16) 0.2804(14) 0.0050(11) 0.135(3) Uiso 0.47(2) 1 d PD E 1
C53 C 0.695(3) 0.252(2) 0.0533(14) 0.135(3) Uiso 0.47(2) 1 d PD E 1
H53A H 0.7331 0.2154 0.0651 0.203 Uiso 0.47 1 calc P E 1
H53B H 0.6419 0.2315 0.0470 0.203 Uiso 0.47 1 calc P E 1
H53C H 0.6947 0.2866 0.0837 0.203 Uiso 0.47 1 calc P E 1
O7 O 0.6441(16) 0.2750(12) 0.0382(9) 0.135(3) Uiso 0.53(2) 1 d PD E 2
C54 C 0.681(3) 0.3025(19) -0.0036(14) 0.135(3) Uiso 0.53(2) 1 d PD E 2
H54A H 0.6459 0.3346 -0.0254 0.203 Uiso 0.53 1 calc P E 2
H54B H 0.6980 0.2662 -0.0295 0.203 Uiso 0.53 1 calc P E 2
H54C H 0.7281 0.3275 0.0126 0.203 Uiso 0.53 1 calc P E 2
O8 O 0.6060(8) 0.2040(6) 0.1675(6) 0.135(3) Uiso 0.832(14) 1 d PD . .
C55 C 0.6177(12) 0.1851(10) 0.2196(8) 0.135(3) Uiso 0.832(14) 1 d PD . .
O9 O 0.6199(14) 0.1377(10) 0.0701(8) 0.135(3) Uiso 0.513(13) 1 d PD F 1
C56 C 0.6961(18) 0.1311(17) 0.0737(14) 0.135(3) Uiso 0.513(13) 1 d PD F 1
H56A H 0.7198 0.1696 0.0537 0.203 Uiso 0.51 1 calc P F 1
H56B H 0.7104 0.0877 0.0556 0.203 Uiso 0.51 1 calc P F 1
H56C H 0.7159 0.1311 0.1144 0.203 Uiso 0.51 1 calc P F 1
O10 O 0.7600(15) 0.4366(12) 0.5804(10) 0.135(3) Uiso 0.448(13) 1 d PD G 2
C57 C 0.791(2) 0.3806(17) 0.6067(15) 0.135(3) Uiso 0.448(13) 1 d PD G 2
H57A H 0.8486 0.3806 0.6044 0.203 Uiso 0.45 1 calc P G 2
H57B H 0.7684 0.3393 0.5877 0.203 Uiso 0.45 1 calc P G 2
H57C H 0.7785 0.3808 0.6473 0.203 Uiso 0.45 1 calc P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
O1 Ga1 N1 102.4(3) . . ?
O1 Ga1 N3 104.2(3) . . ?
N1 Ga1 N3 153.3(3) . . ?
O1 Ga1 N2 97.8(5) . . ?
N1 Ga1 N2 87.4(4) . . ?
N3 Ga1 N2 89.5(4) . . ?
O1 Ga1 N4 97.2(3) . . ?
N1 Ga1 N4 89.4(3) . . ?
N3 Ga1 N4 86.7(3) . . ?
N2 Ga1 N4 164.9(5) . . ?
O1 Ga1 N2' 106.2(16) . . ?
N1 Ga1 N2' 87.9(11) . . ?
N3 Ga1 N2' 85.2(11) . . ?
N2 Ga1 N2' 8.7(16) . . ?
N4 Ga1 N2' 156.4(16) . . ?
C1 N1 C4 104.2(8) . . ?
C1 N1 Ga1 126.4(5) . . ?
C4 N1 Ga1 129.4(7) . . ?
C41 O1 Ga1 120.1(7) . . ?
C20 C1 N1 125.0(9) . . ?
C20 C1 C2 124.5(9) . . ?
N1 C1 C2 110.5(7) . . ?
O2 Ga2 N6 100.9(3) . . ?
O2 Ga2 N7 99.0(3) . . ?
N6 Ga2 N7 89.4(3) . . ?
O2 Ga2 N5 100.3(3) . . ?
N6 Ga2 N5 86.3(3) . . ?
N7 Ga2 N5 160.7(3) . . ?
O2 Ga2 N8 103.1(3) . . ?
N6 Ga2 N8 155.9(3) . . ?
N7 Ga2 N8 87.1(3) . . ?
N5 Ga2 N8 89.1(3) . . ?
C42 O2 Ga2 119.9(5) . . ?
C2 C2A C2B 111.7(8) . . ?
C3 C2 C1 108.0(8) . . ?
C3 C2 C2A 128.8(8) . . ?
C1 C2 C2A 123.3(8) . . ?
C14 N3 C11 104.8(8) . . ?
C14 N3 Ga1 127.4(7) . . ?
C11 N3 Ga1 127.3(6) . . ?
C2 C3 C4 105.8(7) . . ?
C2 C3 C3A 123.8(9) . . ?
C4 C3 C3A 130.3(8) . . ?
C16 N4 C19 106.5(8) . . ?
C16 N4 Ga1 126.6(8) . . ?
C19 N4 Ga1 126.3(6) . . ?
N1 C4 C5 121.7(9) . . ?
N1 C4 C3 111.4(8) . . ?
C5 C4 C3 126.8(8) . . ?
C24 N5 C21 105.4(7) . . ?
C24 N5 Ga2 126.8(6) . . ?
C21 N5 Ga2 124.8(5) . . ?
C6 C5 C4 126.4(9) . . ?
C6 C5 C6' 7(4) . . ?
C4 C5 C6' 123.3(14) . . ?
C6 C5 C5A 115.7(9) . . ?
C4 C5 C5A 117.7(9) . . ?
C6' C5 C5A 117.6(16) . . ?
C5B C5A C5N 118.6(8) . . ?
C5B C5A C5 123.9(8) . . ?
C5N C5A C5 117.4(7) . . ?
C5A C5B C5C 119.5(10) . . ?
C5D C5C C5B 121.6(9) . . ?
C5C C5D C5E 121.4(9) . . ?
C5F C5E C5N 121.0(8) . . ?
C5F C5E C5D 121.7(9) . . ?
C5N C5E C5D 117.3(9) . . ?
C5E C5F C5G 121.9(8) . . ?
C5F C5G C5H 124.2(9) . . ?
C5F C5G C5L 117.7(9) . . ?
C5H C5G C5L 118.1(9) . . ?
C5I C5H C5G 121.6(9) . . ?
C5H C5I C5J 120.5(10) . . ?
C5K C5J C5I 122.8(10) . . ?
C5J C5K C5L 118.6(8) . . ?
C5J C5K C25 121.4(9) . . ?
C5L C5K C25 120.0(8) . . ?
C5M C5L C5K 123.7(7) . . ?
C5M C5L C5G 117.9(8) . . ?
C5K C5L C5G 118.4(8) . . ?
C5L C5M C5N 124.2(7) . . ?
C5M C5N C5E 117.2(8) . . ?
C5M C5N C5A 121.3(7) . . ?
C5E C5N C5A 121.5(8) . . ?
C34 N7 C31 105.3(7) . . ?
C34 N7 Ga2 126.4(6) . . ?
C31 N7 Ga2 126.4(5) . . ?
C9 N2 C6 106.2(9) . . ?
C9 N2 Ga1 125.2(8) . . ?
C6 N2 Ga1 125.7(8) . . ?
C5 C6 N2 122.9(10) . . ?
C5 C6 C7 129.4(11) . . ?
N2 C6 C7 107.5(10) . . ?
C8 C7 C6 107.3(10) . . ?
C8 C7 C7A 125.8(11) . . ?
C6 C7 C7A 126.9(11) . . ?
C7 C8 C9 107.1(10) . . ?
C7 C8 C8A 127.5(11) . . ?
C9 C8 C8A 125.4(11) . . ?
C8B C8A C8 107.1(14) . . ?
N2 C9 C8 111.3(10) . . ?
N2 C9 C10 122.7(11) . . ?
C8 C9 C10 125.6(11) . . ?
C9' N2' C6' 105.5(16) . . ?
C9' N2' Ga1 129(2) . . ?
C6' N2' Ga1 121(3) . . ?
N2' C6' C7' 109.6(16) . . ?
N2' C6' C5 123(3) . . ?
C7' C6' C5 125(3) . . ?
C8' C7' C6' 105.8(15) . . ?
C8' C7' C7A' 124(2) . . ?
C6' C7' C7A' 130(2) . . ?
C7' C8' C9' 108.0(15) . . ?
C7' C8' C8A' 126(2) . . ?
C9' C8' C8A' 125(2) . . ?
C8B' C8A' C8' 108(2) . . ?
C10 C9' N2' 123(3) . . ?
C10 C9' C8' 122(3) . . ?
N2' C9' C8' 110.7(16) . . ?
C39 N8 C36 106.7(7) . . ?
C39 N8 Ga2 126.3(6) . . ?
C36 N8 Ga2 125.1(6) . . ?
C9' C10 C11 123.9(17) . . ?
C9' C10 C9 24(2) . . ?
C11 C10 C9 125.6(10) . . ?
C10 C11 N3 124.3(9) . . ?
C10 C11 C12 124.5(10) . . ?
N3 C11 C12 111.0(9) . . ?
C13 C12 C11 106.1(10) . . ?
C13 C12 C12A 129.7(10) . . ?
C11 C12 C12A 124.2(11) . . ?
C12 C13 C14 108.5(9) . . ?
C12 C13 C13A 128.8(11) . . ?
C14 C13 C13A 122.6(10) . . ?
C13B C13A C13 111.0(10) . . ?
C15 C14 N3 125.4(9) . . ?
C15 C14 C13 125.0(9) . . ?
N3 C14 C13 109.5(9) . . ?
C14 C15 C16 124.0(10) . . ?
N4 C16 C15 126.0(10) . . ?
N4 C16 C17 109.5(10) . . ?
C15 C16 C17 124.2(10) . . ?
C18 C17 C16 107.4(9) . . ?
C18 C17 C17A 127.8(12) . . ?
C16 C17 C17A 124.7(12) . . ?
C17B C17A C17 113.6(14) . . ?
C17 C18 C19 105.8(10) . . ?
C17 C18 C18A 128.3(9) . . ?
C19 C18 C18A 125.8(10) . . ?
N4 C19 C20 124.3(9) . . ?
N4 C19 C18 110.6(9) . . ?
C20 C19 C18 124.9(11) . . ?
C1 C20 C19 126.3(10) . . ?
C40 C21 N5 126.1(8) . . ?
C40 C21 C22 123.4(9) . . ?
N5 C21 C22 110.3(7) . . ?
C23 C22 C21 107.3(8) . . ?
C23 C22 C22A 128.0(9) . . ?
C21 C22 C22A 124.6(8) . . ?
C22B C22A C22 114.0(8) . . ?
C22 C23 C24 106.6(8) . . ?
C22 C23 C23A 123.7(9) . . ?
C24 C23 C23A 129.6(8) . . ?
N5 C24 C25 122.8(8) . . ?
N5 C24 C23 110.0(7) . . ?
C25 C24 C23 127.0(8) . . ?
C26 C25 C24 124.3(8) . . ?
C26 C25 C5K 117.2(8) . . ?
C24 C25 C5K 118.4(8) . . ?
C29 N6 C26 106.5(6) . . ?
C29 N6 Ga2 125.4(5) . . ?
C26 N6 Ga2 127.9(6) . . ?
N6 C26 C25 124.6(7) . . ?
N6 C26 C27 108.9(7) . . ?
C25 C26 C27 126.5(7) . . ?
C28 C27 C26 107.3(7) . . ?
C28 C27 C27A 122.6(8) . . ?
C26 C27 C27A 130.1(8) . . ?
C27 C28 C29 107.2(8) . . ?
C27 C28 C28A 128.3(8) . . ?
C29 C28 C28A 124.4(8) . . ?
C28B C28A C28 110.7(11) . . ?
N6 C29 C30 126.3(8) . . ?
N6 C29 C28 109.9(7) . . ?
C30 C29 C28 123.6(9) . . ?
C31 C30 C29 126.6(9) . . ?
C30 C31 N7 123.2(8) . . ?
C30 C31 C32 127.3(9) . . ?
N7 C31 C32 109.6(8) . . ?
C33 C32 C31 107.9(8) . . ?
C33 C32 C32A 129.1(9) . . ?
C31 C32 C32A 122.9(9) . . ?
C32 C33 C34 107.0(8) . . ?
C32 C33 C33A 127.2(9) . . ?
C34 C33 C33A 125.8(9) . . ?
C33B C33A C33 114.9(10) . . ?
C35 C34 N7 124.5(8) . . ?
C35 C34 C33 125.2(8) . . ?
N7 C34 C33 110.2(8) . . ?
C36 C35 C34 124.9(8) . . ?
C35 C36 N8 126.5(8) . . ?
C35 C36 C37 124.8(8) . . ?
N8 C36 C37 108.7(8) . . ?
C38 C37 C36 106.8(8) . . ?
C38 C37 C37A 128.8(10) . . ?
C36 C37 C37A 124.4(10) . . ?
C37B C37A C37 110.3(9) . . ?
C37 C38 C39 107.8(9) . . ?
C37 C38 C38A 127.9(10) . . ?
C39 C38 C38A 124.0(10) . . ?
N8 C39 C40 124.9(8) . . ?
N8 C39 C38 109.9(8) . . ?
C40 C39 C38 125.2(9) . . ?
C21 C40 C39 126.0(8) . . ?
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 O1 1.856(6) . ?
Ga1 N1 2.016(8) . ?
Ga1 N3 2.022(7) . ?
Ga1 N2 2.025(10) . ?
Ga1 N4 2.026(8) . ?
Ga1 N2' 2.04(3) . ?
N1 C1 1.395(11) . ?
N1 C4 1.397(10) . ?
O1 C41 1.396(14) . ?
C1 C20 1.358(12) . ?
C1 C2 1.451(12) . ?
Ga2 O2 1.861(5) . ?
Ga2 N6 2.025(6) . ?
Ga2 N7 2.029(7) . ?
Ga2 N5 2.039(7) . ?
Ga2 N8 2.050(7) . ?
O2 C42 1.393(10) . ?
C2A C2 1.504(12) . ?
C2A C2B 1.529(12) . ?
C2 C3 1.358(12) . ?
N3 C14 1.378(11) . ?
N3 C11 1.381(12) . ?
C3 C4 1.458(13) . ?
C3 C3A 1.484(11) . ?
N4 C16 1.353(11) . ?
N4 C19 1.365(12) . ?
C4 C5 1.416(13) . ?
N5 C24 1.380(10) . ?
N5 C21 1.396(11) . ?
C5 C6 1.369(16) . ?
C5 C6' 1.48(4) . ?
C5 C5A 1.497(11) . ?
C5A C5B 1.369(12) . ?
C5A C5N 1.443(12) . ?
C5B C5C 1.457(14) . ?
C5C C5D 1.336(15) . ?
C5D C5E 1.425(13) . ?
C5E C5F 1.381(14) . ?
C5E C5N 1.424(11) . ?
C5F C5G 1.394(13) . ?
C5G C5H 1.431(14) . ?
C5G C5L 1.477(11) . ?
C5H C5I 1.322(14) . ?
C5I C5J 1.417(13) . ?
C5J C5K 1.374(12) . ?
C5K C5L 1.428(12) . ?
C5K C25 1.498(12) . ?
C5L C5M 1.377(11) . ?
C5M C5N 1.386(11) . ?
N7 C34 1.390(10) . ?
N7 C31 1.403(11) . ?
N2 C9 1.365(12) . ?
N2 C6 1.403(13) . ?
C6 C7 1.477(13) . ?
C7 C8 1.352(13) . ?
C7 C7A 1.528(13) . ?
C8 C9 1.430(13) . ?
C8 C8A 1.554(16) . ?
C8A C8B 1.497(19) . ?
C9 C10 1.432(16) . ?
N2' C9' 1.366(17) . ?
N2' C6' 1.402(17) . ?
C6' C7' 1.469(17) . ?
C7' C8' 1.353(17) . ?
C7' C7A' 1.529(17) . ?
C8' C9' 1.441(17) . ?
C8' C8A' 1.544(19) . ?
C8A' C8B' 1.49(2) . ?
C9' C10 1.32(3) . ?
N8 C39 1.376(11) . ?
N8 C36 1.387(10) . ?
C10 C11 1.380(14) . ?
C11 C12 1.457(13) . ?
C12 C13 1.318(14) . ?
C12 C12A 1.510(14) . ?
C13 C14 1.460(14) . ?
C13 C13A 1.507(14) . ?
C13A C13B 1.421(16) . ?
C14 C15 1.354(14) . ?
C15 C16 1.366(14) . ?
C16 C17 1.456(15) . ?
C17 C18 1.346(15) . ?
C17 C17A 1.523(14) . ?
C17A C17B 1.50(2) . ?
C18 C19 1.447(13) . ?
C18 C18A 1.523(15) . ?
C19 C20 1.395(13) . ?
C21 C40 1.360(11) . ?
C21 C22 1.445(12) . ?
C22 C23 1.357(12) . ?
C22 C22A 1.499(12) . ?
C22A C22B 1.498(13) . ?
C23 C24 1.468(12) . ?
C23 C23A 1.468(12) . ?
C24 C25 1.400(11) . ?
C25 C26 1.397(11) . ?
N6 C29 1.379(10) . ?
N6 C26 1.388(9) . ?
C26 C27 1.458(10) . ?
C27 C28 1.354(11) . ?
C27 C27A 1.512(10) . ?
C28 C29 1.444(11) . ?
C28 C28A 1.532(12) . ?
C28A C28B 1.478(16) . ?
C29 C30 1.385(12) . ?
C30 C31 1.361(12) . ?
C31 C32 1.427(12) . ?
C32 C33 1.363(13) . ?
C32 C32A 1.564(14) . ?
C33 C34 1.435(13) . ?
C33 C33A 1.485(12) . ?
C33A C33B 1.389(17) . ?
C34 C35 1.381(12) . ?
C35 C36 1.354(12) . ?
C36 C37 1.456(12) . ?
C37 C38 1.360(14) . ?
C37 C37A 1.502(12) . ?
C37A C37B 1.500(14) . ?
C38 C39 1.426(12) . ?
C38 C38A 1.471(14) . ?
C39 C40 1.389(12) . ?
O3 C50 1.31(3) . ?
O4 C51 1.30(3) . ?
O5 C52 1.31(3) . ?
O6 C53 1.32(2) . ?
O7 C54 1.31(2) . ?
O8 C55 1.266(17) . ?
O9 C56 1.29(2) . ?
O10 C57 1.34(2) . ?
