#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:09:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178771 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/25/4102540.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_4102540
loop_
_publ_author_name
'Igor L. Fedushkin'
'Alexander S. Nikipelov'
'Konstantin A. Lyssenko'
_publ_section_title
;
 Reversible Addition of Alkynes to Gallium Complex of Chelating Diamide
 Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7874
_journal_page_last               7875
_journal_paper_doi               10.1021/ja103467a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C82 H92 Ga2 N4 O4, C6 H6'
_chemical_formula_sum            'C88 H98 Ga2 N4 O4'
_chemical_formula_weight         1415.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.678(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.176(4)
_cell_length_b                   12.985(2)
_cell_length_c                   39.497(6)
_cell_measurement_reflns_used    655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     14704(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.1652
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            58589
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         16047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                8476
_reflns_number_total             16047
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja103467a_si_003.cif
_cod_data_source_block           methyl-2-butynoate
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4102540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.214617(16) 0.78788(4) 0.006138(11) 0.01535(12) Uani 1 1 d . . .
N1 N 0.15371(11) 0.7960(3) -0.02123(8) 0.0144(8) Uani 1 1 d . . .
C1 C 0.12830(15) 0.8234(3) 0.00619(11) 0.0179(10) Uani 1 1 d . . .
O1 O 0.25968(12) 0.9730(3) 0.07635(9) 0.0387(9) Uani 1 1 d . . .
O2 O 0.21993(12) 1.0883(2) 0.04076(9) 0.0416(10) Uani 1 1 d . . .
N2 N 0.17701(12) 0.6944(3) 0.03871(8) 0.0155(8) Uani 1 1 d . . .
C2 C 0.13626(15) 0.7331(3) 0.03251(10) 0.0165(10) Uani 1 1 d . . .
C3 C 0.09186(14) 0.7099(3) 0.04354(10) 0.0168(10) Uani 1 1 d . . .
C4 C 0.05748(15) 0.7666(3) 0.02184(10) 0.0191(10) Uani 1 1 d . . .
C5 C 0.07514(15) 0.8315(3) -0.00169(11) 0.0171(10) Uani 1 1 d . . .
C6 C 0.04489(15) 0.8879(3) -0.02507(11) 0.0224(11) Uani 1 1 d . . .
H6A H 0.0557 0.9298 -0.0410 0.027 Uiso 1 1 calc R . .
C7 C -0.00340(16) 0.8810(4) -0.02441(12) 0.0272(12) Uani 1 1 d . . .
H7A H -0.0242 0.9188 -0.0404 0.033 Uiso 1 1 calc R . .
C8 C -0.02075(16) 0.8211(4) -0.00130(12) 0.0278(12) Uani 1 1 d . . .
H8A H -0.0527 0.8197 -0.0017 0.033 Uiso 1 1 calc R . .
C9 C 0.00967(15) 0.7607(3) 0.02332(11) 0.0220(11) Uani 1 1 d . . .
C10 C -0.00198(16) 0.6944(4) 0.04864(11) 0.0262(12) Uani 1 1 d . . .
H10A H -0.0331 0.6872 0.0506 0.031 Uiso 1 1 calc R . .
C11 C 0.03169(16) 0.6401(4) 0.07056(12) 0.0278(12) Uani 1 1 d . . .
H11A H 0.0228 0.5986 0.0874 0.033 Uiso 1 1 calc R . .
C12 C 0.07954(16) 0.6458(3) 0.06809(11) 0.0222(11) Uani 1 1 d . . .
H12A H 0.1019 0.6075 0.0826 0.027 Uiso 1 1 calc R . .
C13 C 0.13277(14) 0.8164(3) -0.05643(10) 0.0154(10) Uani 1 1 d . . .
C14 C 0.13800(16) 0.9120(3) -0.07223(11) 0.0227(11) Uani 1 1 d . B .
C15 C 0.11749(16) 0.9261(4) -0.10649(11) 0.0293(12) Uani 1 1 d . . .
H15B H 0.1211 0.9889 -0.1170 0.035 Uiso 1 1 calc R . .
C16 C 0.09190(16) 0.8492(4) -0.12524(12) 0.0286(12) Uani 1 1 d . . .
H16B H 0.0786 0.8601 -0.1482 0.034 Uiso 1 1 calc R . .
C17 C 0.08616(16) 0.7565(4) -0.10990(11) 0.0275(12) Uani 1 1 d . . .
H17A H 0.0682 0.7054 -0.1225 0.033 Uiso 1 1 calc R . .
C18 C 0.10688(16) 0.7378(3) -0.07563(11) 0.0224(10) Uani 1 1 d . . .
C22 C 0.09959(18) 0.6341(4) -0.06011(12) 0.0304(12) Uani 1 1 d . . .
H22A H 0.1145 0.6363 -0.0358 0.037 Uiso 1 1 calc R . .
C23 C 0.12326(19) 0.5502(4) -0.07719(15) 0.0460(15) Uani 1 1 d . . .
H23A H 0.1555 0.5673 -0.0759 0.069 Uiso 1 1 calc R . .
H23B H 0.1084 0.5440 -0.1009 0.069 Uiso 1 1 calc R . .
H23C H 0.1209 0.4860 -0.0656 0.069 Uiso 1 1 calc R . .
C24 C 0.04851(19) 0.6080(4) -0.06175(14) 0.0458(15) Uani 1 1 d . . .
H24A H 0.0339 0.6617 -0.0509 0.069 Uiso 1 1 calc R . .
H24B H 0.0460 0.5441 -0.0500 0.069 Uiso 1 1 calc R . .
H24C H 0.0333 0.6018 -0.0854 0.069 Uiso 1 1 calc R . .
C19 C 0.16267(19) 1.0021(4) -0.05248(12) 0.0337(13) Uani 1 1 d . . .
H19B H 0.1810 0.9721 -0.0315 0.040 Uiso 1 1 calc R A 1
C25 C 0.18757(14) 0.6133(3) 0.06416(11) 0.0180(10) Uani 1 1 d . . .
C20 C 0.2003(4) 1.0515(8) -0.0726(3) 0.025(2) Uiso 0.50 1 d P B 1
H20A H 0.2254 1.0036 -0.0726 0.038 Uiso 0.50 1 calc PR B 1
H20E H 0.2124 1.1139 -0.0613 0.038 Uiso 0.50 1 calc PR B 1
H20F H 0.1857 1.0664 -0.0959 0.038 Uiso 0.50 1 calc PR B 1
C21 C 0.1354(4) 1.0822(8) -0.0407(3) 0.031(3) Uiso 0.50 1 d P B 1
H21D H 0.1356 1.0733 -0.0165 0.047 Uiso 0.50 1 calc PR B 1
H21E H 0.1039 1.0787 -0.0532 0.047 Uiso 0.50 1 calc PR B 1
H21F H 0.1485 1.1481 -0.0445 0.047 Uiso 0.50 1 calc PR B 1
C26 C 0.21301(15) 0.6403(3) 0.09679(11) 0.0197(10) Uani 1 1 d . . .
C21' C 0.1295(4) 1.1057(8) -0.0596(3) 0.041(3) Uiso 0.50 1 d P B 2
H21G H 0.1025 1.0970 -0.0493 0.062 Uiso 0.50 1 calc PR B 2
H21H H 0.1200 1.1156 -0.0840 0.062 Uiso 0.50 1 calc PR B 2
H21I H 0.1469 1.1647 -0.0498 0.062 Uiso 0.50 1 calc PR B 2
C20' C 0.2059(5) 1.0232(12) -0.0587(4) 0.067(5) Uiso 0.50 1 d P B 2
H20G H 0.2250 0.9625 -0.0546 0.101 Uiso 0.50 1 calc PR B 2
H20H H 0.2197 1.0773 -0.0436 0.101 Uiso 0.50 1 calc PR B 2
H20I H 0.2037 1.0445 -0.0822 0.101 Uiso 0.50 1 calc PR B 2
C27 C 0.21948(16) 0.5658(4) 0.12249(12) 0.0289(12) Uani 1 1 d . . .
H27A H 0.2358 0.5824 0.1443 0.035 Uiso 1 1 calc R . .
C28 C 0.20210(17) 0.4679(4) 0.11604(13) 0.0322(13) Uani 1 1 d . . .
H28A H 0.2056 0.4194 0.1337 0.039 Uiso 1 1 calc R . .
C29 C 0.17947(17) 0.4415(4) 0.08338(13) 0.0323(13) Uani 1 1 d . . .
H29A H 0.1688 0.3743 0.0792 0.039 Uiso 1 1 calc R . .
C30 C 0.17210(15) 0.5119(3) 0.05652(11) 0.0225(11) Uani 1 1 d . D .
C31 C 0.23166(15) 0.7489(3) 0.10367(11) 0.0222(11) Uani 1 1 d . . .
H31A H 0.2352 0.7782 0.0814 0.027 Uiso 1 1 calc R . .
C32 C 0.19613(16) 0.8153(4) 0.11765(11) 0.0290(12) Uani 1 1 d . . .
H32A H 0.1665 0.8113 0.1023 0.043 Uiso 1 1 calc R . .
H32B H 0.2066 0.8855 0.1194 0.043 Uiso 1 1 calc R . .
H32C H 0.1930 0.7908 0.1400 0.043 Uiso 1 1 calc R . .
C33 C 0.27972(16) 0.7524(4) 0.12710(11) 0.0314(13) Uani 1 1 d . . .
H33A H 0.3011 0.7101 0.1175 0.047 Uiso 1 1 calc R . .
H33B H 0.2773 0.7272 0.1496 0.047 Uiso 1 1 calc R . .
H33C H 0.2909 0.8221 0.1289 0.047 Uiso 1 1 calc R . .
C34 C 0.14907(18) 0.4791(4) 0.02041(13) 0.0358(13) Uani 1 1 d . . .
H34B H 0.1441 0.5408 0.0059 0.043 Uiso 0.50 1 d PR C 2
H34A H 0.1319 0.5372 0.0097 0.043 Uiso 0.50 1 d PR C 1
C35' C 0.1882(4) 0.4572(10) 0.0004(3) 0.057(4) Uiso 0.50 1 d P D 2
H35A H 0.2136 0.5039 0.0077 0.085 Uiso 0.50 1 calc PR D 2
H35B H 0.1766 0.4662 -0.0238 0.085 Uiso 0.50 1 calc PR D 2
H35C H 0.1989 0.3877 0.0046 0.085 Uiso 0.50 1 calc PR D 2
C36' C 0.1163(5) 0.3932(10) 0.0184(3) 0.059(4) Uiso 0.50 1 d P D 2
H36D H 0.1322 0.3300 0.0155 0.088 Uiso 0.50 1 calc PR D 2
H36E H 0.0914 0.4032 -0.0009 0.088 Uiso 0.50 1 calc PR D 2
H36F H 0.1039 0.3901 0.0392 0.088 Uiso 0.50 1 calc PR D 2
C35 C 0.0996(4) 0.4280(9) 0.0209(3) 0.042(3) Uiso 0.50 1 d P D 1
H35D H 0.0851 0.4622 0.0377 0.064 Uiso 0.50 1 calc PR D 1
H35E H 0.1037 0.3564 0.0268 0.064 Uiso 0.50 1 calc PR D 1
H35F H 0.0802 0.4345 -0.0014 0.064 Uiso 0.50 1 calc PR D 1
C36 C 0.1785(4) 0.4037(10) 0.0040(3) 0.052(3) Uiso 0.50 1 d P D 1
H36A H 0.2087 0.4333 0.0039 0.078 Uiso 0.50 1 calc PR D 1
H36B H 0.1634 0.3897 -0.0193 0.078 Uiso 0.50 1 calc PR D 1
H36C H 0.1821 0.3407 0.0169 0.078 Uiso 0.50 1 calc PR D 1
C37 C 0.19932(15) 0.9149(3) 0.03118(11) 0.0193(10) Uani 1 1 d . . .
C38 C 0.15303(16) 0.9162(3) 0.02792(10) 0.0178(10) Uani 1 1 d . . .
C39 C 0.22912(16) 0.9909(3) 0.05202(12) 0.0212(10) Uani 1 1 d . . .
C40 C 0.2477(2) 1.1679(4) 0.06076(16) 0.0600(18) Uani 1 1 d . . .
H40A H 0.2388 1.2341 0.0509 0.090 Uiso 1 1 calc R . .
H40B H 0.2802 1.1562 0.0605 0.090 Uiso 1 1 calc R . .
H40C H 0.2426 1.1661 0.0841 0.090 Uiso 1 1 calc R . .
C41 C 0.12383(16) 0.9883(4) 0.04502(11) 0.0279(12) Uani 1 1 d . . .
H41A H 0.1434 1.0406 0.0573 0.042 Uiso 1 1 calc R . .
H41B H 0.1090 0.9503 0.0608 0.042 Uiso 1 1 calc R . .
H41C H 0.1005 1.0198 0.0278 0.042 Uiso 1 1 calc R . .
O1A O 0.01023(11) 0.5433(2) 0.14781(8) 0.0271(8) Uani 1 1 d . . .
N1A N 0.09839(11) 0.6978(3) 0.25684(8) 0.0137(8) Uani 1 1 d . . .
C1A C 0.11904(14) 0.7127(3) 0.22573(10) 0.0121(9) Uani 1 1 d . . .
Ga2 Ga 0.034814(16) 0.73013(3) 0.237088(11) 0.01260(12) Uani 1 1 d . . .
O2A O -0.03044(10) 0.6754(2) 0.16335(7) 0.0245(7) Uani 1 1 d . . .
N2A N 0.07012(12) 0.8647(3) 0.21699(8) 0.0129(8) Uani 1 1 d . . .
C2A C 0.11021(14) 0.8283(3) 0.21582(10) 0.0117(9) Uani 1 1 d . . .
C3A C 0.15328(14) 0.8738(3) 0.20823(10) 0.0137(9) Uani 1 1 d . . .
C4A C 0.18745(14) 0.7965(3) 0.21630(10) 0.0162(10) Uani 1 1 d . . .
C5A C 0.17141(14) 0.7030(3) 0.22786(10) 0.0142(9) Uani 1 1 d . . .
C6A C 0.20190(15) 0.6244(3) 0.23603(10) 0.0200(10) Uani 1 1 d . . .
H6AA H 0.1919 0.5617 0.2434 0.024 Uiso 1 1 calc R . .
C7A C 0.24947(16) 0.6386(4) 0.23329(11) 0.0281(12) Uani 1 1 d . . .
H7AA H 0.2704 0.5846 0.2391 0.034 Uiso 1 1 calc R . .
C8A C 0.26506(16) 0.7294(4) 0.22234(10) 0.0257(11) Uani 1 1 d . . .
H8AA H 0.2963 0.7362 0.2206 0.031 Uiso 1 1 calc R . .
C9A C 0.23449(15) 0.8130(3) 0.21366(10) 0.0197(10) Uani 1 1 d . . .
C10A C 0.24560(15) 0.9115(4) 0.20239(11) 0.0221(11) Uani 1 1 d . . .
H10B H 0.2762 0.9261 0.2005 0.027 Uiso 1 1 calc R . .
C11A C 0.21228(15) 0.9857(4) 0.19422(11) 0.0219(11) Uani 1 1 d . . .
H11B H 0.2208 1.0494 0.1866 0.026 Uiso 1 1 calc R . .
C12A C 0.16523(15) 0.9687(3) 0.19698(10) 0.0174(10) Uani 1 1 d . . .
H12B H 0.1430 1.0203 0.1914 0.021 Uiso 1 1 calc R . .
C13A C 0.12398(14) 0.6454(3) 0.28588(10) 0.0149(9) Uani 1 1 d . . .
C14A C 0.16077(15) 0.6949(3) 0.30775(10) 0.0199(10) Uani 1 1 d . . .
C15A C 0.18621(16) 0.6418(4) 0.33602(11) 0.0234(11) Uani 1 1 d . . .
H15A H 0.2107 0.6754 0.3502 0.028 Uiso 1 1 calc R . .
C16A C 0.17627(16) 0.5424(4) 0.34345(11) 0.0256(11) Uani 1 1 d . . .
H16A H 0.1938 0.5081 0.3622 0.031 Uiso 1 1 calc R . .
C17A C 0.13906(16) 0.4939(4) 0.32210(11) 0.0235(11) Uani 1 1 d . . .
H17B H 0.1316 0.4266 0.3270 0.028 Uiso 1 1 calc R . .
C18A C 0.11283(15) 0.5429(3) 0.29370(10) 0.0182(10) Uani 1 1 d . . .
C19A C 0.17213(15) 0.8080(3) 0.30433(11) 0.0220(11) Uani 1 1 d . . .
H19A H 0.1536 0.8334 0.2827 0.026 Uiso 1 1 calc R . .
C20A C 0.22386(16) 0.8275(4) 0.30346(12) 0.0349(13) Uani 1 1 d . . .
H20B H 0.2326 0.7891 0.2849 0.052 Uiso 1 1 calc R . .
H20C H 0.2426 0.8060 0.3249 0.052 Uiso 1 1 calc R . .
H20D H 0.2287 0.8996 0.3001 0.052 Uiso 1 1 calc R . .
C21A C 0.15811(18) 0.8688(4) 0.33374(12) 0.0333(13) Uani 1 1 d . . .
H21A H 0.1258 0.8565 0.3342 0.050 Uiso 1 1 calc R . .
H21B H 0.1629 0.9409 0.3304 0.050 Uiso 1 1 calc R . .
H21C H 0.1768 0.8472 0.3552 0.050 Uiso 1 1 calc R . .
C23A C 0.04910(17) 0.4068(4) 0.29096(12) 0.0290(12) Uani 1 1 d . . .
H23D H 0.0372 0.4426 0.3088 0.043 Uiso 1 1 calc R . .
H23E H 0.0707 0.3547 0.3011 0.043 Uiso 1 1 calc R . .
H23F H 0.0238 0.3752 0.2755 0.043 Uiso 1 1 calc R . .
C24A C 0.07410(16) 0.4831(3) 0.27110(11) 0.0202(10) Uani 1 1 d . . .
H24D H 0.0509 0.5331 0.2601 0.024 Uiso 1 1 calc R . .
C25A C 0.09337(17) 0.4274(3) 0.24239(11) 0.0269(12) Uani 1 1 d . . .
H25A H 0.1089 0.4761 0.2302 0.040 Uiso 1 1 calc R . .
H25B H 0.0681 0.3960 0.2267 0.040 Uiso 1 1 calc R . .
H25C H 0.1151 0.3752 0.2524 0.040 Uiso 1 1 calc R . .
C26A C 0.05851(14) 0.9687(3) 0.20543(10) 0.0134(9) Uani 1 1 d . . .
C27A C 0.03847(14) 0.9854(3) 0.17079(10) 0.0143(9) Uani 1 1 d . . .
C28A C 0.02679(15) 1.0859(3) 0.16052(11) 0.0198(10) Uani 1 1 d . . .
H28B H 0.0140 1.0992 0.1376 0.024 Uiso 1 1 calc R . .
C29A C 0.03383(15) 1.1665(3) 0.18372(12) 0.0241(11) Uani 1 1 d . . .
H29B H 0.0248 1.2329 0.1766 0.029 Uiso 1 1 calc R . .
C30A C 0.05441(15) 1.1481(3) 0.21760(11) 0.0205(10) Uani 1 1 d . . .
H30A H 0.0596 1.2030 0.2330 0.025 Uiso 1 1 calc R . .
C31A C 0.06758(14) 1.0493(3) 0.22928(11) 0.0153(10) Uani 1 1 d . . .
C32A C 0.03117(15) 0.8994(3) 0.14446(10) 0.0175(10) Uani 1 1 d . . .
H32D H 0.0360 0.8340 0.1570 0.021 Uiso 1 1 calc R . .
C33A C -0.01796(15) 0.8980(4) 0.12302(11) 0.0250(11) Uani 1 1 d . . .
H33D H -0.0403 0.8937 0.1380 0.037 Uiso 1 1 calc R . .
H33E H -0.0214 0.8395 0.1079 0.037 Uiso 1 1 calc R . .
H33F H -0.0232 0.9600 0.1096 0.037 Uiso 1 1 calc R . .
C34A C 0.06744(17) 0.9059(4) 0.12089(12) 0.0342(13) Uani 1 1 d . . .
H34C H 0.0982 0.9066 0.1347 0.051 Uiso 1 1 calc R . .
H34D H 0.0626 0.9678 0.1074 0.051 Uiso 1 1 calc R . .
H34E H 0.0642 0.8473 0.1058 0.051 Uiso 1 1 calc R . .
C35A C 0.09098(15) 1.0300(3) 0.26624(11) 0.0185(10) Uani 1 1 d . . .
H35G H 0.1132 0.9734 0.2662 0.022 Uiso 1 1 calc R . .
C36A C 0.05512(15) 0.9959(3) 0.28768(11) 0.0236(11) Uani 1 1 d . . .
H36G H 0.0383 0.9373 0.2770 0.035 Uiso 1 1 calc R . .
H36H H 0.0337 1.0512 0.2891 0.035 Uiso 1 1 calc R . .
H36I H 0.0708 0.9777 0.3104 0.035 Uiso 1 1 calc R . .
C37X C 0.11804(17) 1.1231(4) 0.28282(12) 0.0324(13) Uani 1 1 d . . .
H37A H 0.1405 1.1438 0.2692 0.049 Uiso 1 1 calc R . .
H37B H 0.1339 1.1054 0.3056 0.049 Uiso 1 1 calc R . .
H37C H 0.0968 1.1788 0.2841 0.049 Uiso 1 1 calc R . .
C37A C 0.04341(14) 0.6532(3) 0.19514(10) 0.0129(9) Uani 1 1 d . . .
C38A C 0.08931(15) 0.6550(3) 0.19447(10) 0.0131(9) Uani 1 1 d . . .
C39A C 0.00842(16) 0.6166(3) 0.16648(11) 0.0198(10) Uani 1 1 d . . .
C40A C -0.06784(16) 0.6489(4) 0.13570(12) 0.0338(13) Uani 1 1 d . . .
H40D H -0.0935 0.6951 0.1357 0.051 Uiso 1 1 calc R . .
H40E H -0.0777 0.5796 0.1387 0.051 Uiso 1 1 calc R . .
H40F H -0.0573 0.6543 0.1141 0.051 Uiso 1 1 calc R . .
C41A C 0.11291(15) 0.6234(3) 0.16501(10) 0.0206(11) Uani 1 1 d . . .
H41D H 0.0908 0.5888 0.1477 0.031 Uiso 1 1 calc R . .
H41E H 0.1384 0.5778 0.1735 0.031 Uiso 1 1 calc R . .
H41F H 0.1245 0.6835 0.1552 0.031 Uiso 1 1 calc R . .
C1S C 0.0768(2) 0.2897(4) 0.10611(15) 0.0453(15) Uani 1 1 d . . .
H1SA H 0.0515 0.3068 0.0890 0.054 Uiso 1 1 calc R . .
C2S C 0.0865(2) 0.3469(4) 0.13544(19) 0.056(2) Uani 1 1 d . . .
H2SA H 0.0682 0.4037 0.1382 0.068 Uiso 1 1 calc R . .
C3S C 0.1234(2) 0.3206(4) 0.16084(16) 0.0513(18) Uani 1 1 d . . .
H3SA H 0.1298 0.3593 0.1810 0.062 Uiso 1 1 calc R . .
C4S C 0.1510(2) 0.2366(4) 0.15656(14) 0.0431(15) Uani 1 1 d . . .
H4SA H 0.1762 0.2192 0.1737 0.052 Uiso 1 1 calc R . .
C5S C 0.14112(18) 0.1794(4) 0.12698(13) 0.0341(13) Uani 1 1 d . . .
H5SA H 0.1593 0.1223 0.1241 0.041 Uiso 1 1 calc R . .
C6S C 0.10445(19) 0.2065(4) 0.10171(14) 0.0395(14) Uani 1 1 d . . .
H6SB H 0.0981 0.1685 0.0814 0.047 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 0.0033 0.0016 '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'
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'
H H 0.0000 0.0000 '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_3
N1 Ga1 C37 88.00(16) .
N1 Ga1 N2 81.29(13) .
C37 Ga1 N2 89.11(15) .
N1 Ga1 Ga1 130.61(10) 7_565
C37 Ga1 Ga1 134.99(13) 7_565
N2 Ga1 Ga1 115.44(9) 7_565
C13 N1 C1 119.2(3) .
C13 N1 Ga1 138.1(3) .
C1 N1 Ga1 98.1(2) .
N1 C1 C5 120.0(3) .
N1 C1 C2 106.1(3) .
C5 C1 C2 102.0(3) .
N1 C1 C38 110.2(3) .
C5 C1 C38 113.9(3) .
C2 C1 C38 102.4(3) .
C39 O2 C40 115.5(4) .
C2 N2 C25 119.4(3) .
C2 N2 Ga1 102.7(3) .
C25 N2 Ga1 137.8(3) .
N2 C2 C3 134.8(4) .
N2 C2 C1 116.4(4) .
C3 C2 C1 108.8(4) .
C12 C3 C4 119.9(4) .
C12 C3 C2 133.8(4) .
C4 C3 C2 106.3(4) .
C3 C4 C9 123.2(4) .
C3 C4 C5 114.0(4) .
C9 C4 C5 122.8(4) .
C6 C5 C4 119.5(4) .
C6 C5 C1 132.7(4) .
C4 C5 C1 107.7(4) .
C5 C6 C7 118.3(4) .
C5 C6 H6A 120.9 .
C7 C6 H6A 120.9 .
C8 C7 C6 122.8(5) .
C8 C7 H7A 118.6 .
C6 C7 H7A 118.6 .
C7 C8 C9 120.6(4) .
C7 C8 H8A 119.7 .
C9 C8 H8A 119.7 .
C10 C9 C4 115.7(4) .
C10 C9 C8 128.3(4) .
C4 C9 C8 116.0(4) .
C11 C10 C9 121.4(4) .
C11 C10 H10A 119.3 .
C9 C10 H10A 119.3 .
C10 C11 C12 121.7(4) .
C10 C11 H11A 119.1 .
C12 C11 H11A 119.1 .
C3 C12 C11 118.0(4) .
C3 C12 H12A 121.0 .
C11 C12 H12A 121.0 .
C18 C13 C14 119.5(4) .
C18 C13 N1 118.6(4) .
C14 C13 N1 122.0(4) .
C15 C14 C13 119.1(4) .
C15 C14 C19 118.6(4) .
C13 C14 C19 122.2(4) .
C16 C15 C14 121.4(5) .
C16 C15 H15B 119.3 .
C14 C15 H15B 119.3 .
C17 C16 C15 119.8(4) .
C17 C16 H16B 120.1 .
C15 C16 H16B 120.1 .
C16 C17 C18 120.9(4) .
C16 C17 H17A 119.5 .
C18 C17 H17A 119.5 .
C17 C18 C13 119.3(4) .
C17 C18 C22 118.7(4) .
C13 C18 C22 122.0(4) .
C18 C22 C23 110.5(4) .
C18 C22 C24 113.1(4) .
C23 C22 C24 110.2(4) .
C18 C22 H22A 107.6 .
C23 C22 H22A 107.6 .
C24 C22 H22A 107.6 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C20' C19 C21 120.1(8) .
C20' C19 C14 115.6(8) .
C21 C19 C14 119.2(6) .
C21 C19 C20 110.0(6) .
C14 C19 C20 110.9(5) .
C20' C19 C21' 109.9(8) .
C14 C19 C21' 109.5(5) .
C20 C19 C21' 91.3(6) .
C20' C19 H19B 81.5 .
C21 C19 H19B 105.2 .
C14 C19 H19B 105.1 .
C20 C19 H19B 105.1 .
C21' C19 H19B 132.8 .
C30 C25 C26 121.6(4) .
C30 C25 N2 120.9(4) .
C26 C25 N2 117.6(4) .
C19 C20 H20A 109.5 .
C19 C20 H20E 109.5 .
H20A C20 H20E 109.5 .
C19 C20 H20F 109.5 .
H20A C20 H20F 109.5 .
H20E C20 H20F 109.5 .
C19 C21 H21D 109.5 .
C19 C21 H21E 109.5 .
H21D C21 H21E 109.5 .
C19 C21 H21F 109.5 .
H21D C21 H21F 109.5 .
H21E C21 H21F 109.5 .
C27 C26 C25 118.2(4) .
C27 C26 C31 121.4(4) .
C25 C26 C31 120.4(4) .
C19 C21' H21G 109.5 .
C19 C21' H21H 109.5 .
H21G C21' H21H 109.5 .
C19 C21' H21I 109.5 .
H21G C21' H21I 109.5 .
H21H C21' H21I 109.5 .
C19 C20' H20G 109.5 .
C19 C20' H20H 109.5 .
H20G C20' H20H 109.5 .
C19 C20' H20I 109.4 .
H20G C20' H20I 109.5 .
H20H C20' H20I 109.5 .
C28 C27 C26 120.9(4) .
C28 C27 H27A 119.6 .
C26 C27 H27A 119.6 .
C27 C28 C29 119.9(4) .
C27 C28 H28A 120.0 .
C29 C28 H28A 120.0 .
C28 C29 C30 122.1(5) .
C28 C29 H29A 118.9 .
C30 C29 H29A 118.9 .
C29 C30 C25 117.1(4) .
C29 C30 C34 120.8(4) .
C25 C30 C34 122.2(4) .
C26 C31 C33 113.2(4) .
C26 C31 C32 110.1(4) .
C33 C31 C32 111.8(4) .
C26 C31 H31A 107.1 .
C33 C31 H31A 107.1 .
C32 C31 H31A 107.1 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C36' C34 C30 115.9(6) .
C36' C34 C35' 111.9(8) .
C30 C34 C35' 107.1(6) .
C36' C34 C36 84.4(8) .
C30 C34 C36 113.2(6) .
C30 C34 C35 110.4(6) .
C35' C34 C35 133.9(8) .
C36 C34 C35 108.8(7) .
C36' C34 H34B 124.6 .
C30 C34 H34B 108.1 .
C35' C34 H34B 83.9 .
C36 C34 H34B 108.1 .
C35 C34 H34B 108.1 .
C36' C34 H34A 107.1 .
C30 C34 H34A 107.2 .
C35' C34 H34A 107.3 .
C36 C34 H34A 127.4 .
C35 C34 H34A 86.1 .
C34 C35' H35A 109.5 .
C34 C35' H35B 109.5 .
H35A C35' H35B 109.5 .
C34 C35' H35C 109.5 .
H35A C35' H35C 109.5 .
H35B C35' H35C 109.5 .
C34 C36' H36D 109.5 .
C34 C36' H36E 109.5 .
H36D C36' H36E 109.5 .
C34 C36' H36F 109.5 .
H36D C36' H36F 109.5 .
H36E C36' H36F 109.5 .
C34 C35 H35D 109.5 .
C34 C35 H35E 109.5 .
H35D C35 H35E 109.5 .
C34 C35 H35F 109.5 .
H35D C35 H35F 109.5 .
H35E C35 H35F 109.5 .
C34 C36 H36A 109.5 .
C34 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C34 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C38 C37 C39 122.1(4) .
C38 C37 Ga1 106.0(3) .
C39 C37 Ga1 131.7(3) .
C37 C38 C41 127.7(4) .
C37 C38 C1 113.4(4) .
C41 C38 C1 118.6(4) .
O1 C39 O2 121.0(4) .
O1 C39 C37 126.3(4) .
O2 C39 C37 112.6(4) .
O2 C40 H40A 109.5 .
O2 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
O2 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C38 C41 H41A 109.5 .
C38 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C38 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C13A N1A C1A 120.0(3) .
C13A N1A Ga2 139.1(3) .
C1A N1A Ga2 98.4(2) .
N1A C1A C5A 120.2(3) .
N1A C1A C2A 105.1(3) .
C5A C1A C2A 102.2(3) .
N1A C1A C38A 110.0(3) .
C5A C1A C38A 114.2(3) .
C2A C1A C38A 102.8(3) .
N1A Ga2 C37A 88.12(15) .
N1A Ga2 N2A 80.92(13) .
C37A Ga2 N2A 87.66(14) .
N1A Ga2 Ga2 130.34(10) 2
C37A Ga2 Ga2 126.32(12) 2
N2A Ga2 Ga2 128.35(8) 2
C39A O2A C40A 116.1(4) .
C2A N2A C26A 120.0(3) .
C2A N2A Ga2 102.1(3) .
C26A N2A Ga2 137.9(3) .
N2A C2A C3A 133.3(4) .
N2A C2A C1A 117.3(4) .
C3A C2A C1A 109.3(3) .
C12A C3A C4A 120.0(4) .
C12A C3A C2A 134.7(4) .
C4A C3A C2A 105.2(4) .
C5A C4A C3A 115.1(4) .
C5A C4A C9A 122.8(4) .
C3A C4A C9A 122.1(4) .
C6A C5A C4A 119.0(4) .
C6A C5A C1A 133.3(4) .
C4A C5A C1A 107.6(3) .
C5A C6A C7A 119.5(4) .
C5A C6A H6AA 120.3 .
C7A C6A H6AA 120.3 .
C8A C7A C6A 121.5(4) .
C8A C7A H7AA 119.2 .
C6A C7A H7AA 119.2 .
C7A C8A C9A 120.7(4) .
C7A C8A H8AA 119.6 .
C9A C8A H8AA 119.6 .
C8A C9A C4A 116.5(4) .
C8A C9A C10A 127.2(4) .
C4A C9A C10A 116.3(4) .
C11A C10A C9A 121.3(4) .
C11A C10A H10B 119.4 .
C9A C10A H10B 119.4 .
C10A C11A C12A 122.1(4) .
C10A C11A H11B 119.0 .
C12A C11A H11B 119.0 .
C3A C12A C11A 118.1(4) .
C3A C12A H12B 120.9 .
C11A C12A H12B 120.9 .
C14A C13A C18A 118.4(4) .
C14A C13A N1A 120.4(4) .
C18A C13A N1A 121.2(4) .
C13A C14A C15A 119.8(4) .
C13A C14A C19A 122.9(4) .
C15A C14A C19A 117.0(4) .
C16A C15A C14A 122.2(4) .
C16A C15A H15A 118.9 .
C14A C15A H15A 118.9 .
C15A C16A C17A 118.0(4) .
C15A C16A H16A 121.0 .
C17A C16A H16A 121.0 .
C18A C17A C16A 122.1(4) .
C18A C17A H17B 118.9 .
C16A C17A H17B 118.9 .
C17A C18A C13A 119.4(4) .
C17A C18A C24A 118.7(4) .
C13A C18A C24A 121.9(4) .
C14A C19A C21A 109.9(4) .
C14A C19A C20A 113.2(4) .
C21A C19A C20A 109.6(4) .
C14A C19A H19A 108.0 .
C21A C19A H19A 108.0 .
C20A C19A H19A 108.0 .
C19A C20A H20B 109.5 .
C19A C20A H20C 109.5 .
H20B C20A H20C 109.5 .
C19A C20A H20D 109.5 .
H20B C20A H20D 109.5 .
H20C C20A H20D 109.5 .
C19A C21A H21A 109.5 .
C19A C21A H21B 109.5 .
H21A C21A H21B 109.5 .
C19A C21A H21C 109.5 .
H21A C21A H21C 109.5 .
H21B C21A H21C 109.5 .
C24A C23A H23D 109.5 .
C24A C23A H23E 109.5 .
H23D C23A H23E 109.5 .
C24A C23A H23F 109.5 .
H23D C23A H23F 109.5 .
H23E C23A H23F 109.5 .
C18A C24A C23A 113.8(4) .
C18A C24A C25A 109.9(4) .
C23A C24A C25A 110.3(3) .
C18A C24A H24D 107.5 .
C23A C24A H24D 107.5 .
C25A C24A H24D 107.5 .
C24A C25A H25A 109.5 .
C24A C25A H25B 109.5 .
H25A C25A H25B 109.5 .
C24A C25A H25C 109.5 .
H25A C25A H25C 109.5 .
H25B C25A H25C 109.5 .
C27A C26A C31A 122.2(4) .
C27A C26A N2A 118.9(4) .
C31A C26A N2A 118.8(4) .
C28A C27A C26A 117.7(4) .
C28A C27A C32A 119.8(4) .
C26A C27A C32A 122.5(4) .
C29A C28A C27A 121.3(4) .
C29A C28A H28B 119.4 .
C27A C28A H28B 119.3 .
C28A C29A C30A 119.8(4) .
C28A C29A H29B 120.1 .
C30A C29A H29B 120.1 .
C29A C30A C31A 121.6(4) .
C29A C30A H30A 119.2 .
C31A C30A H30A 119.2 .
C30A C31A C26A 117.4(4) .
C30A C31A C35A 121.3(4) .
C26A C31A C35A 121.3(4) .
C27A C32A C33A 112.9(3) .
C27A C32A C34A 110.6(4) .
C33A C32A C34A 110.3(4) .
C27A C32A H32D 107.6 .
C33A C32A H32D 107.6 .
C34A C32A H32D 107.6 .
C32A C33A H33D 109.5 .
C32A C33A H33E 109.5 .
H33D C33A H33E 109.5 .
C32A C33A H33F 109.5 .
H33D C33A H33F 109.5 .
H33E C33A H33F 109.5 .
C32A C34A H34C 109.5 .
C32A C34A H34D 109.5 .
H34C C34A H34D 109.5 .
C32A C34A H34E 109.5 .
H34C C34A H34E 109.5 .
H34D C34A H34E 109.5 .
C31A C35A C37X 112.8(4) .
C31A C35A C36A 110.5(3) .
C37X C35A C36A 110.2(4) .
C31A C35A H35G 107.7 .
C37X C35A H35G 107.7 .
C36A C35A H35G 107.7 .
C35A C36A H36G 109.5 .
C35A C36A H36H 109.5 .
H36G C36A H36H 109.5 .
C35A C36A H36I 109.5 .
H36G C36A H36I 109.5 .
H36H C36A H36I 109.5 .
C35A C37X H37A 109.5 .
C35A C37X H37B 109.5 .
H37A C37X H37B 109.5 .
C35A C37X H37C 109.5 .
H37A C37X H37C 109.5 .
H37B C37X H37C 109.5 .
C38A C37A C39A 123.2(4) .
C38A C37A Ga2 106.7(3) .
C39A C37A Ga2 129.2(3) .
C37A C38A C41A 127.4(4) .
C37A C38A C1A 113.7(3) .
C41A C38A C1A 118.2(4) .
O1A C39A O2A 121.2(4) .
O1A C39A C37A 128.8(4) .
O2A C39A C37A 110.0(4) .
O2A C40A H40D 109.5 .
O2A C40A H40E 109.5 .
H40D C40A H40E 109.5 .
O2A C40A H40F 109.5 .
H40D C40A H40F 109.5 .
H40E C40A H40F 109.5 .
C38A C41A H41D 109.5 .
C38A C41A H41E 109.5 .
H41D C41A H41E 109.5 .
C38A C41A H41F 109.5 .
H41D C41A H41F 109.5 .
H41E C41A H41F 109.5 .
C2S C1S C6S 120.0(6) .
C2S C1S H1SA 120.0 .
C6S C1S H1SA 120.0 .
C1S C2S C3S 119.9(5) .
C1S C2S H2SA 120.0 .
C3S C2S H2SA 120.0 .
C2S C3S C4S 120.1(5) .
C2S C3S H3SA 119.9 .
C4S C3S H3SA 119.9 .
C5S C4S C3S 119.7(6) .
C5S C4S H4SA 120.1 .
C3S C4S H4SA 120.1 .
C4S C5S C6S 119.8(5) .
C4S C5S H5SA 120.1 .
C6S C5S H5SA 120.1 .
C5S C6S C1S 120.4(5) .
C5S C6S H6SB 119.8 .
C1S C6S H6SB 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N1 1.904(3) .
Ga1 C37 2.015(4) .
Ga1 N2 2.203(3) .
Ga1 Ga1 2.4159(10) 7_565
N1 C13 1.436(5) .
N1 C1 1.465(5) .
C1 C5 1.528(6) .
C1 C2 1.556(6) .
C1 C38 1.574(6) .
O1 C39 1.206(5) .
O2 C39 1.351(5) .
O2 C40 1.454(6) .
N2 C2 1.272(5) .
N2 C25 1.449(5) .
C2 C3 1.472(6) .
C3 C12 1.375(6) .
C3 C4 1.402(6) .
C4 C9 1.409(6) .
C4 C5 1.420(6) .
C5 C6 1.367(6) .
C6 C7 1.417(6) .
C6 H6A 0.9300 .
C7 C8 1.366(6) .
C7 H7A 0.9300 .
C8 C9 1.425(6) .
C8 H8A 0.9300 .
C9 C10 1.408(6) .
C10 C11 1.377(6) .
C10 H10A 0.9300 .
C11 C12 1.419(6) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.405(6) .
C13 C14 1.410(6) .
C14 C15 1.386(6) .
C14 C19 1.513(6) .
C15 C16 1.378(7) .
C15 H15B 0.9300 .
C16 C17 1.372(6) .
C16 H16B 0.9300 .
C17 C18 1.397(6) .
C17 H17A 0.9300 .
C18 C22 1.510(6) .
C22 C23 1.514(7) .
C22 C24 1.518(7) .
C22 H22A 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C19 C20' 1.357(14) .
C19 C21 1.438(10) .
C19 C20 1.604(11) .
C19 C21' 1.649(11) .
C19 H19B 0.9800 .
C25 C30 1.407(6) .
C25 C26 1.407(6) .
C20 H20A 0.9600 .
C20 H20E 0.9600 .
C20 H20F 0.9600 .
C21 H21D 0.9600 .
C21 H21E 0.9600 .
C21 H21F 0.9600 .
C26 C27 1.390(6) .
C26 C31 1.517(6) .
C21' H21G 0.9600 .
C21' H21H 0.9600 .
C21' H21I 0.9600 .
C20' H20G 0.9600 .
C20' H20H 0.9600 .
C20' H20I 0.9600 .
C27 C28 1.375(7) .
C27 H27A 0.9300 .
C28 C29 1.379(6) .
C28 H28A 0.9300 .
C29 C30 1.387(6) .
C29 H29A 0.9300 .
C30 C34 1.521(6) .
C31 C33 1.531(6) .
C31 C32 1.528(6) .
C31 H31A 0.9800 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C36' 1.461(13) .
C34 C35' 1.532(13) .
C34 C36 1.525(12) .
C34 C35 1.591(12) .
C34 H34B 0.9800 .
C34 H34A 0.9599 .
C35' H35A 0.9600 .
C35' H35B 0.9600 .
C35' H35C 0.9600 .
C36' H36D 0.9600 .
C36' H36E 0.9600 .
C36' H36F 0.9600 .
C35 H35D 0.9600 .
C35 H35E 0.9600 .
C35 H35F 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.333(6) .
C37 C39 1.464(6) .
C38 C41 1.508(6) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
O1A C39A 1.211(5) .
N1A C13A 1.421(5) .
N1A C1A 1.478(5) .
N1A Ga2 1.921(3) .
C1A C5A 1.520(5) .
C1A C2A 1.560(5) .
C1A C38A 1.563(5) .
Ga2 C37A 1.990(4) .
Ga2 N2A 2.246(3) .
Ga2 Ga2 2.4362(9) 2
O2A C39A 1.354(5) .
O2A C40A 1.435(5) .
N2A C2A 1.270(5) .
N2A C26A 1.446(5) .
C2A C3A 1.469(5) .
C3A C12A 1.376(6) .
C3A C4A 1.410(6) .
C4A C5A 1.406(6) .
C4A C9A 1.412(6) .
C5A C6A 1.353(5) .
C6A C7A 1.424(6) .
C6A H6AA 0.9300 .
C7A C8A 1.363(6) .
C7A H7AA 0.9300 .
C8A C9A 1.406(6) .
C8A H8AA 0.9300 .
C9A C10A 1.412(6) .
C10A C11A 1.364(6) .
C10A H10B 0.9300 .
C11A C12A 1.414(6) .
C11A H11B 0.9300 .
C12A H12B 0.9300 .
C13A C14A 1.403(6) .
C13A C18A 1.418(6) .
C14A C15A 1.402(6) .
C14A C19A 1.517(6) .
C15A C16A 1.367(6) .
C15A H15A 0.9300 .
C16A C17A 1.395(6) .
C16A H16A 0.9300 .
C17A C18A 1.389(6) .
C17A H17B 0.9300 .
C18A C24A 1.517(6) .
C19A C21A 1.521(6) .
C19A C20A 1.537(6) .
C19A H19A 0.9800 .
C20A H20B 0.9600 .
C20A H20C 0.9600 .
C20A H20D 0.9600 .
C21A H21A 0.9600 .
C21A H21B 0.9600 .
C21A H21C 0.9600 .
C23A C24A 1.530(6) .
C23A H23D 0.9600 .
C23A H23E 0.9600 .
C23A H23F 0.9600 .
C24A C25A 1.537(6) .
C24A H24D 0.9800 .
C25A H25A 0.9600 .
C25A H25B 0.9600 .
C25A H25C 0.9600 .
C26A C27A 1.401(5) .
C26A C31A 1.401(6) .
C27A C28A 1.391(6) .
C27A C32A 1.514(6) .
C28A C29A 1.380(6) .
C28A H28B 0.9300 .
C29A C30A 1.382(6) .
C29A H29B 0.9300 .
C30A C31A 1.393(6) .
C30A H30A 0.9300 .
C31A C35A 1.514(6) .
C32A C33A 1.524(6) .
C32A C34A 1.536(6) .
C32A H32D 0.9800 .
C33A H33D 0.9600 .
C33A H33E 0.9600 .
C33A H33F 0.9600 .
C34A H34C 0.9600 .
C34A H34D 0.9600 .
C34A H34E 0.9600 .
C35A C37X 1.524(6) .
C35A C36A 1.528(6) .
C35A H35G 0.9800 .
C36A H36G 0.9600 .
C36A H36H 0.9600 .
C36A H36I 0.9600 .
C37X H37A 0.9600 .
C37X H37B 0.9600 .
C37X H37C 0.9600 .
C37A C38A 1.344(6) .
C37A C39A 1.457(6) .
C38A C41A 1.514(5) .
C40A H40D 0.9600 .
C40A H40E 0.9600 .
C40A H40F 0.9600 .
C41A H41D 0.9600 .
C41A H41E 0.9600 .
C41A H41F 0.9600 .
C1S C2S 1.361(8) .
C1S C6S 1.379(7) .
C1S H1SA 0.9300 .
C2S C3S 1.371(8) .
C2S H2SA 0.9300 .
C3S C4S 1.386(8) .
C3S H3SA 0.9300 .
C4S C5S 1.369(7) .
C4S H4SA 0.9300 .
C5S C6S 1.367(7) .
C5S H5SA 0.9300 .
C6S H6SB 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C37 Ga1 N1 C13 112.7(4) . .
N2 Ga1 N1 C13 -157.9(4) . .
Ga1 Ga1 N1 C13 -41.7(5) 7_565 .
C37 Ga1 N1 C1 -41.1(3) . .
N2 Ga1 N1 C1 48.3(2) . .
Ga1 Ga1 N1 C1 164.45(18) 7_565 .
C13 N1 C1 C5 24.6(6) . .
Ga1 N1 C1 C5 -175.1(3) . .
C13 N1 C1 C2 139.2(4) . .
Ga1 N1 C1 C2 -60.5(3) . .
C13 N1 C1 C38 -110.6(4) . .
Ga1 N1 C1 C38 49.7(3) . .
N1 Ga1 N2 C2 -29.6(3) . .
C37 Ga1 N2 C2 58.5(3) . .
Ga1 Ga1 N2 C2 -160.6(2) 7_565 .
N1 Ga1 N2 C25 155.0(4) . .
C37 Ga1 N2 C25 -116.9(4) . .
Ga1 Ga1 N2 C25 24.0(4) 7_565 .
C25 N2 C2 C3 -6.0(7) . .
Ga1 N2 C2 C3 177.5(4) . .
C25 N2 C2 C1 177.1(3) . .
Ga1 N2 C2 C1 0.7(4) . .
N1 C1 C2 N2 39.9(5) . .
C5 C1 C2 N2 166.3(4) . .
C38 C1 C2 N2 -75.7(4) . .
N1 C1 C2 C3 -137.7(3) . .
C5 C1 C2 C3 -11.3(4) . .
C38 C1 C2 C3 106.7(4) . .
N2 C2 C3 C12 10.0(9) . .
C1 C2 C3 C12 -173.0(5) . .
N2 C2 C3 C4 -167.5(5) . .
C1 C2 C3 C4 9.5(4) . .
C12 C3 C4 C9 -1.1(7) . .
C2 C3 C4 C9 176.8(4) . .
C12 C3 C4 C5 178.5(4) . .
C2 C3 C4 C5 -3.6(5) . .
C3 C4 C5 C6 177.6(4) . .
C9 C4 C5 C6 -2.8(7) . .
C3 C4 C5 C1 -3.8(5) . .
C9 C4 C5 C1 175.7(4) . .
N1 C1 C5 C6 -56.0(7) . .
C2 C1 C5 C6 -172.7(5) . .
C38 C1 C5 C6 77.7(6) . .
N1 C1 C5 C4 125.8(4) . .
C2 C1 C5 C4 9.0(4) . .
C38 C1 C5 C4 -100.5(4) . .
C4 C5 C6 C7 1.3(6) . .
C1 C5 C6 C7 -176.8(4) . .
C5 C6 C7 C8 0.5(7) . .
C6 C7 C8 C9 -0.9(7) . .
C3 C4 C9 C10 0.9(6) . .
C5 C4 C9 C10 -178.6(4) . .
C3 C4 C9 C8 -178.1(4) . .
C5 C4 C9 C8 2.4(6) . .
C7 C8 C9 C10 -179.4(4) . .
C7 C8 C9 C4 -0.5(7) . .
C4 C9 C10 C11 0.5(7) . .
C8 C9 C10 C11 179.4(4) . .
C9 C10 C11 C12 -1.8(7) . .
C4 C3 C12 C11 -0.2(6) . .
C2 C3 C12 C11 -177.4(4) . .
C10 C11 C12 C3 1.7(7) . .
C1 N1 C13 C18 -93.5(5) . .
Ga1 N1 C13 C18 116.5(4) . .
C1 N1 C13 C14 87.3(5) . .
Ga1 N1 C13 C14 -62.6(6) . .
C18 C13 C14 C15 -0.2(6) . .
N1 C13 C14 C15 179.0(4) . .
C18 C13 C14 C19 175.9(4) . .
N1 C13 C14 C19 -5.0(7) . .
C13 C14 C15 C16 0.5(7) . .
C19 C14 C15 C16 -175.7(4) . .
C14 C15 C16 C17 0.4(7) . .
C15 C16 C17 C18 -1.6(7) . .
C16 C17 C18 C13 1.9(7) . .
C16 C17 C18 C22 -179.7(4) . .
C14 C13 C18 C17 -1.0(6) . .
N1 C13 C18 C17 179.8(4) . .
C14 C13 C18 C22 -179.4(4) . .
N1 C13 C18 C22 1.5(6) . .
C17 C18 C22 C23 66.8(6) . .
C13 C18 C22 C23 -114.8(5) . .
C17 C18 C22 C24 -57.3(6) . .
C13 C18 C22 C24 121.1(5) . .
C15 C14 C19 C20' -78.2(9) . .
C13 C14 C19 C20' 105.7(8) . .
C15 C14 C19 C21 76.6(7) . .
C13 C14 C19 C21 -99.5(7) . .
C15 C14 C19 C20 -52.8(7) . .
C13 C14 C19 C20 131.2(6) . .
C15 C14 C19 C21' 46.6(7) . .
C13 C14 C19 C21' -129.5(6) . .
C2 N2 C25 C30 76.4(5) . .
Ga1 N2 C25 C30 -108.7(4) . .
C2 N2 C25 C26 -102.4(5) . .
Ga1 N2 C25 C26 72.4(5) . .
C30 C25 C26 C27 -5.0(6) . .
N2 C25 C26 C27 173.8(4) . .
C30 C25 C26 C31 176.5(4) . .
N2 C25 C26 C31 -4.7(6) . .
C25 C26 C27 C28 1.0(7) . .
C31 C26 C27 C28 179.5(4) . .
C26 C27 C28 C29 2.5(7) . .
C27 C28 C29 C30 -2.1(8) . .
C28 C29 C30 C25 -1.8(7) . .
C28 C29 C30 C34 177.1(5) . .
C26 C25 C30 C29 5.4(6) . .
N2 C25 C30 C29 -173.4(4) . .
C26 C25 C30 C34 -173.5(4) . .
N2 C25 C30 C34 7.7(7) . .
C27 C26 C31 C33 38.9(6) . .
C25 C26 C31 C33 -142.7(4) . .
C27 C26 C31 C32 -87.1(5) . .
C25 C26 C31 C32 91.4(5) . .
C29 C30 C34 C36' 28.8(9) . .
C25 C30 C34 C36' -152.3(7) . .
C29 C30 C34 C35' -96.8(7) . .
C25 C30 C34 C35' 82.0(7) . .
C29 C30 C34 C36 -66.2(8) . .
C25 C30 C34 C36 112.6(7) . .
C29 C30 C34 C35 56.0(7) . .
C25 C30 C34 C35 -125.2(6) . .
N1 Ga1 C37 C38 25.3(3) . .
N2 Ga1 C37 C38 -56.0(3) . .
Ga1 Ga1 C37 C38 177.7(2) 7_565 .
N1 Ga1 C37 C39 -159.7(4) . .
N2 Ga1 C37 C39 119.0(4) . .
Ga1 Ga1 C37 C39 -7.3(5) 7_565 .
C39 C37 C38 C41 -2.7(7) . .
Ga1 C37 C38 C41 172.9(4) . .
C39 C37 C38 C1 -176.5(4) . .
Ga1 C37 C38 C1 -1.0(4) . .
N1 C1 C38 C37 -34.3(5) . .
C5 C1 C38 C37 -172.5(4) . .
C2 C1 C38 C37 78.2(4) . .
N1 C1 C38 C41 151.2(4) . .
C5 C1 C38 C41 13.1(5) . .
C2 C1 C38 C41 -96.2(4) . .
C40 O2 C39 O1 -2.6(7) . .
C40 O2 C39 C37 178.8(4) . .
C38 C37 C39 O1 120.9(5) . .
Ga1 C37 C39 O1 -53.3(7) . .
C38 C37 C39 O2 -60.6(6) . .
Ga1 C37 C39 O2 125.1(4) . .
C13A N1A C1A C5A -18.7(5) . .
Ga2 N1A C1A C5A 176.0(3) . .
C13A N1A C1A C2A -133.0(4) . .
Ga2 N1A C1A C2A 61.7(3) . .
C13A N1A C1A C38A 117.0(4) . .
Ga2 N1A C1A C38A -48.3(3) . .
C13A N1A Ga2 C37A -120.1(4) . .
C1A N1A Ga2 C37A 40.2(2) . .
C13A N1A Ga2 N2A 151.9(4) . .
C1A N1A Ga2 N2A -47.7(2) . .
C13A N1A Ga2 Ga2 18.4(5) . 2
C1A N1A Ga2 Ga2 178.76(17) . 2
N1A Ga2 N2A C2A 27.1(3) . .
C37A Ga2 N2A C2A -61.4(3) . .
Ga2 Ga2 N2A C2A 162.2(2) 2 .
N1A Ga2 N2A C26A -155.4(4) . .
C37A Ga2 N2A C26A 116.1(4) . .
Ga2 Ga2 N2A C26A -20.3(4) 2 .
C26A N2A C2A C3A 8.3(7) . .
Ga2 N2A C2A C3A -173.7(4) . .
C26A N2A C2A C1A -175.0(3) . .
Ga2 N2A C2A C1A 3.1(4) . .
N1A C1A C2A N2A -43.6(4) . .
C5A C1A C2A N2A -169.9(3) . .
C38A C1A C2A N2A 71.5(4) . .
N1A C1A C2A C3A 133.9(3) . .
C5A C1A C2A C3A 7.6(4) . .
C38A C1A C2A C3A -111.0(3) . .
N2A C2A C3A C12A -6.4(8) . .
C1A C2A C3A C12A 176.6(4) . .
N2A C2A C3A C4A 171.3(4) . .
C1A C2A C3A C4A -5.7(4) . .
C12A C3A C4A C5A 179.4(4) . .
C2A C3A C4A C5A 1.3(5) . .
C12A C3A C4A C9A 0.7(6) . .
C2A C3A C4A C9A -177.4(4) . .
C3A C4A C5A C6A 179.7(4) . .
C9A C4A C5A C6A -1.7(6) . .
C3A C4A C5A C1A 3.8(5) . .
C9A C4A C5A C1A -177.6(4) . .
N1A C1A C5A C6A 62.4(6) . .
C2A C1A C5A C6A 178.2(4) . .
C38A C1A C5A C6A -71.6(6) . .
N1A C1A C5A C4A -122.5(4) . .
C2A C1A C5A C4A -6.7(4) . .
C38A C1A C5A C4A 103.5(4) . .
C4A C5A C6A C7A 1.0(6) . .
C1A C5A C6A C7A 175.7(4) . .
C5A C6A C7A C8A -0.5(7) . .
C6A C7A C8A C9A 0.6(7) . .
C7A C8A C9A C4A -1.2(6) . .
C7A C8A C9A C10A 179.2(4) . .
C5A C4A C9A C8A 1.7(6) . .
C3A C4A C9A C8A -179.7(4) . .
C5A C4A C9A C10A -178.6(4) . .
C3A C4A C9A C10A -0.1(6) . .
C8A C9A C10A C11A 178.9(4) . .
C4A C9A C10A C11A -0.7(6) . .
C9A C10A C11A C12A 0.9(7) . .
C4A C3A C12A C11A -0.6(6) . .
C2A C3A C12A C11A 176.9(4) . .
C10A C11A C12A C3A -0.2(6) . .
C1A N1A C13A C14A 75.7(5) . .
Ga2 N1A C13A C14A -126.8(4) . .
C1A N1A C13A C18A -105.0(4) . .
Ga2 N1A C13A C18A 52.5(6) . .
C18A C13A C14A C15A 1.6(6) . .
N1A C13A C14A C15A -179.0(4) . .
C18A C13A C14A C19A -172.7(4) . .
N1A C13A C14A C19A 6.6(6) . .
C13A C14A C15A C16A -0.6(6) . .
C19A C14A C15A C16A 174.1(4) . .
C14A C15A C16A C17A -0.7(7) . .
C15A C16A C17A C18A 1.0(6) . .
C16A C17A C18A C13A 0.1(6) . .
C16A C17A C18A C24A 177.8(4) . .
C14A C13A C18A C17A -1.4(6) . .
N1A C13A C18A C17A 179.2(4) . .
C14A C13A C18A C24A -179.0(4) . .
N1A C13A C18A C24A 1.7(6) . .
C13A C14A C19A C21A 107.7(5) . .
C15A C14A C19A C21A -66.8(5) . .
C13A C14A C19A C20A -129.4(4) . .
C15A C14A C19A C20A 56.1(5) . .
C17A C18A C24A C23A 34.7(5) . .
C13A C18A C24A C23A -147.7(4) . .
C17A C18A C24A C25A -89.6(4) . .
C13A C18A C24A C25A 88.0(5) . .
C2A N2A C26A C27A 90.1(5) . .
Ga2 N2A C26A C27A -87.1(5) . .
C2A N2A C26A C31A -90.1(5) . .
Ga2 N2A C26A C31A 92.7(5) . .
C31A C26A C27A C28A -1.1(6) . .
N2A C26A C27A C28A 178.7(3) . .
C31A C26A C27A C32A 176.3(4) . .
N2A C26A C27A C32A -3.8(6) . .
C26A C27A C28A C29A -1.2(6) . .
C32A C27A C28A C29A -178.7(4) . .
C27A C28A C29A C30A 2.3(7) . .
C28A C29A C30A C31A -1.2(7) . .
C29A C30A C31A C26A -1.0(6) . .
C29A C30A C31A C35A 178.8(4) . .
C27A C26A C31A C30A 2.1(6) . .
N2A C26A C31A C30A -177.7(4) . .
C27A C26A C31A C35A -177.6(4) . .
N2A C26A C31A C35A 2.6(6) . .
C28A C27A C32A C33A -51.5(5) . .
C26A C27A C32A C33A 131.1(4) . .
C28A C27A C32A C34A 72.6(5) . .
C26A C27A C32A C34A -104.8(5) . .
C30A C31A C35A C37X -27.1(6) . .
C26A C31A C35A C37X 152.6(4) . .
C30A C31A C35A C36A 96.7(5) . .
C26A C31A C35A C36A -83.6(5) . .
N1A Ga2 C37A C38A -24.8(3) . .
N2A Ga2 C37A C38A 56.2(3) . .
Ga2 Ga2 C37A C38A -166.0(2) 2 .
N1A Ga2 C37A C39A 165.7(4) . .
N2A Ga2 C37A C39A -113.3(4) . .
Ga2 Ga2 C37A C39A 24.4(4) 2 .
C39A C37A C38A C41A 1.5(7) . .
Ga2 C37A C38A C41A -168.8(3) . .
C39A C37A C38A C1A 171.2(4) . .
Ga2 C37A C38A C1A 0.9(4) . .
N1A C1A C38A C37A 33.6(5) . .
C5A C1A C38A C37A 172.2(3) . .
C2A C1A C38A C37A -78.0(4) . .
N1A C1A C38A C41A -155.7(3) . .
C5A C1A C38A C41A -17.1(5) . .
C2A C1A C38A C41A 92.7(4) . .
C40A O2A C39A O1A -3.2(6) . .
C40A O2A C39A C37A 179.2(3) . .
C38A C37A C39A O1A 40.3(7) . .
Ga2 C37A C39A O1A -151.7(4) . .
C38A C37A C39A O2A -142.3(4) . .
Ga2 C37A C39A O2A 25.7(5) . .
C6S C1S C2S C3S -1.0(8) . .
C1S C2S C3S C4S 0.6(8) . .
C2S C3S C4S C5S -0.6(8) . .
C3S C4S C5S C6S 0.9(8) . .
C4S C5S C6S C1S -1.3(8) . .
C2S C1S C6S C5S 1.4(8) . .
