#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180114 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101287.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_7101287
loop_
_publ_author_name
'Robert M. McKinaly'
'Praveen K. Thallapally'
'J. L. Atwood'
_publ_section_title
;
Hexameric C-alkylpyrogallol[4]arene Molecular Capsules Sustained by
Metal-ion Coordination and Hydrogen Bonds
;
_journal_issue                   28
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605204e
_journal_year                    2006
_chemical_formula_moiety         'C300 H292 Ga12 N8 O119'
_chemical_formula_sum            'C300 H292 Ga12 N8 O119'
_chemical_formula_weight         6750.06
_chemical_name_common
'C-pentylpyrogallol(4)arene gallium hexamer acetonitrile'
_chemical_name_systematic
;
C-pentylpyrogallol[4]arene gallium hexamer acetonitrile
;
_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                 112.666(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.443(4)
_cell_length_b                   29.295(3)
_cell_length_c                   36.851(4)
_cell_measurement_temperature    173(2)
_cell_volume                     41285(7)
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2496
_diffrn_reflns_av_sigmaI/netI    0.3032
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            108094
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.842
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.116
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2059
_refine_ls_number_reflns         29749
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.3214
_refine_ls_R_factor_gt           0.1324
_refine_ls_shift/su_max          0.686
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3445
_refine_ls_wR_factor_ref         0.4622
_reflns_number_gt                9358
_reflns_number_total             29749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605204e.txt
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7101287
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
Ga1 Ga 0.35532(5) 0.23905(9) 0.86468(6) 0.0770(8) Uani 1 1 d .
O1 O 0.2291(3) 0.3055(5) 0.7517(3) 0.072(4) Uani 1 1 d .
N1 N 0.3392(7) 0.4063(9) 0.9248(7) 0.151(9) Uani 1 1 d .
C1 C 0.1626(4) 0.2231(9) 0.7034(5) 0.069(6) Uani 1 1 d .
H1 H 0.1396 0.2217 0.6836 0.082 Uiso 1 1 calc R
C144 C 0.4150(15) -0.2170(15) 1.0761(18) 0.49(4) Uani 1 1 d DU
H14A H 0.4051 -0.2416 1.0866 0.735 Uiso 1 1 calc R
H14B H 0.4389 -0.2105 1.0945 0.735 Uiso 1 1 calc R
H14C H 0.4153 -0.2264 1.0507 0.735 Uiso 1 1 calc R
Ga2 Ga 0.27535(5) 0.16717(9) 0.80877(6) 0.0748(8) Uani 1 1 d .
O2 O 0.2619(3) 0.2294(4) 0.7850(4) 0.079(4) Uani 1 1 d .
N2 N 0.3010(12) 0.1724(14) 0.9258(11) 0.250(19) Uani 1 1 d .
C2 C 0.1774(4) 0.2643(8) 0.7109(6) 0.065(6) Uani 1 1 d .
Ga3 Ga 0.27583(5) 0.29335(9) 0.79013(6) 0.0763(8) Uani 1 1 d .
O3 O 0.2312(3) 0.1479(5) 0.7703(4) 0.082(4) Uani 1 1 d .
N3 N 0.0618(5) 0.2097(8) 0.6441(7) 0.120(9) Uani 1 1 d .
C3 C 0.2109(4) 0.2647(8) 0.7393(5) 0.067(6) Uani 1 1 d .
Ga4 Ga 0.20596(5) 0.41369(8) 0.79880(6) 0.0698(7) Uani 1 1 d .
O4 O 0.1966(3) 0.0841(4) 0.7869(3) 0.080(4) Uani 1 1 d .
N4 N 0.1444(7) 0.2421(11) 0.7918(10) 0.260(19) Uani 1 1 d .
C4 C 0.2277(4) 0.2254(9) 0.7570(6) 0.074(7) Uani 1 1 d .
Ga5 Ga 0.13028(5) 0.41509(7) 0.82930(6) 0.0569(6) Uani 1 1 d .
O5 O 0.1710(3) 0.0714(5) 0.8424(4) 0.091(4) Uani 1 1 d .
C5 C 0.2123(4) 0.1855(8) 0.7494(6) 0.067(6) Uani 1 1 d .
Ga6 Ga 0.21137(5) 0.48419(8) 0.88515(6) 0.0634(7) Uani 1 1 d .
O6 O 0.1065(3) 0.1021(4) 0.8354(4) 0.075(4) Uani 1 1 d .
C6 C 0.1773(5) 0.1808(8) 0.7219(5) 0.070(6) Uani 1 1 d .
O7 O 0.0674(3) 0.1747(4) 0.8411(4) 0.067(4) Uani 1 1 d .
C7 C 0.1583(4) 0.1356(7) 0.7140(5) 0.065(5) Uani 1 1 d DU
H7 H 0.1760 0.1114 0.7163 0.079 Uiso 1 1 calc R
O8 O 0.0648(3) 0.2638(4) 0.8617(4) 0.068(4) Uani 1 1 d .
C8 C 0.1295(4) 0.1317(6) 0.6726(5) 0.073(5) Uani 1 1 d DU
H8A H 0.1119 0.1559 0.6694 0.088 Uiso 1 1 calc R
H8B H 0.1400 0.1375 0.6530 0.088 Uiso 1 1 calc R
O9 O 0.0558(3) 0.3315(4) 0.8114(3) 0.065(3) Uani 1 1 d .
C9 C 0.1111(5) 0.0860(7) 0.6638(6) 0.090(6) Uani 1 1 d DU
H9A H 0.1264 0.0636 0.6580 0.108 Uiso 1 1 calc R
H9B H 0.1077 0.0753 0.6876 0.108 Uiso 1 1 calc R
O10 O 0.0946(3) 0.3824(4) 0.7891(3) 0.062(3) Uani 1 1 d .
C10 C 0.0761(4) 0.0864(7) 0.6298(6) 0.094(7) Uani 1 1 d DU
H10A H 0.0788 0.0998 0.6065 0.113 Uiso 1 1 calc R
H10B H 0.0597 0.1059 0.6366 0.113 Uiso 1 1 calc R
O11 O 0.1581(3) 0.4075(4) 0.7963(3) 0.068(4) Uani 1 1 d .
C11 C 0.0607(5) 0.0389(8) 0.6196(6) 0.106(7) Uani 1 1 d DU
H11A H 0.0600 0.0247 0.6436 0.127 Uiso 1 1 calc R
H11B H 0.0764 0.0202 0.6111 0.127 Uiso 1 1 calc R
O12 O 0.1920(3) 0.3693(4) 0.7549(3) 0.067(4) Uani 1 1 d .
C12 C 0.0243(5) 0.0381(8) 0.5877(7) 0.125(10) Uani 1 1 d DU
H12A H 0.0086 0.0563 0.5960 0.188 Uiso 1 1 calc R
H12B H 0.0159 0.0066 0.5829 0.188 Uiso 1 1 calc R
H12C H 0.0250 0.0510 0.5634 0.188 Uiso 1 1 calc R
O13 O 0.2049(3) 0.5028(4) 0.9309(3) 0.064(4) Uani 1 1 d .
C13 C 0.1112(5) 0.1405(7) 0.7430(6) 0.068(6) Uani 1 1 d .
H13 H 0.0973 0.1572 0.7202 0.081 Uiso 1 1 calc R
O14 O 0.1670(3) 0.4506(4) 0.8703(3) 0.062(3) Uani 1 1 d .
C14 C 0.1448(4) 0.1269(6) 0.7457(5) 0.060(5) Uani 1 1 d .
O15 O 0.1049(3) 0.4176(4) 0.8623(3) 0.060(3) Uani 1 1 d .
C15 C 0.1634(5) 0.1039(7) 0.7783(6) 0.064(6) Uani 1 1 d .
O16 O 0.0903(3) 0.3471(4) 0.8992(3) 0.062(3) Uani 1 1 d .
C16 C 0.1519(5) 0.0944(6) 0.8091(6) 0.067(6) Uani 1 1 d .
O17 O 0.1034(3) 0.2785(4) 0.9522(4) 0.070(4) Uani 1 1 d .
C17 C 0.1173(5) 0.1096(7) 0.8048(7) 0.075(6) Uani 1 1 d .
O18 O 0.0932(3) 0.2862(5) 1.0178(4) 0.073(4) Uani 1 1 d .
C18 C 0.0968(5) 0.1317(6) 0.7700(6) 0.061(5) Uani 1 1 d .
O19 O 0.2521(3) 0.4211(5) 0.7960(3) 0.075(4) Uani 1 1 d .
C19 C 0.0594(4) 0.1483(6) 0.7643(5) 0.055(5) Uani 1 1 d DU
H19 H 0.0523 0.1302 0.7830 0.067 Uiso 1 1 calc R
O20 O 0.2196(3) 0.4619(5) 0.8387(3) 0.082(4) Uani 1 1 d .
C20 C 0.0327(4) 0.1374(6) 0.7231(5) 0.066(5) Uani 1 1 d DU
H20A H 0.0403 0.1515 0.7033 0.079 Uiso 1 1 calc R
H20B H 0.0098 0.1506 0.7199 0.079 Uiso 1 1 calc R
O21 O 0.2521(3) 0.5199(5) 0.8952(4) 0.088(4) Uani 1 1 d .
C21 C 0.0288(4) 0.0855(6) 0.7161(5) 0.070(5) Uani 1 1 d DU
H21A H 0.0506 0.0734 0.7148 0.084 Uiso 1 1 calc R
H21B H 0.0256 0.0709 0.7387 0.084 Uiso 1 1 calc R
O22 O 0.2880(3) 0.5321(5) 0.9692(4) 0.085(4) Uani 1 1 d .
C22 C -0.0018(5) 0.0727(7) 0.6785(5) 0.086(6) Uani 1 1 d DU
H22A H -0.0232 0.0879 0.6785 0.103 Uiso 1 1 calc R
H22B H 0.0027 0.0844 0.6557 0.103 Uiso 1 1 calc R
O23 O 0.3199(3) 0.4839(5) 1.0354(4) 0.091(5) Uani 1 1 d .
C23 C -0.0085(5) 0.0217(7) 0.6734(6) 0.109(8) Uani 1 1 d DU
H23A H -0.0096 0.0094 0.6979 0.130 Uiso 1 1 calc R
H23B H 0.0117 0.0072 0.6700 0.130 Uiso 1 1 calc R
O24 O 0.3877(3) 0.4540(5) 1.0564(4) 0.081(4) Uani 1 1 d .
C24 C -0.0422(6) 0.0076(9) 0.6385(7) 0.142(11) Uani 1 1 d DU
H24A H -0.0627 0.0173 0.6437 0.213 Uiso 1 1 calc R
H24B H -0.0427 -0.0256 0.6353 0.213 Uiso 1 1 calc R
H24C H -0.0427 0.0222 0.6144 0.213 Uiso 1 1 calc R
O25 O 0.4312(3) 0.3872(4) 1.0527(4) 0.078(4) Uani 1 1 d .
C25 C 0.0555(4) 0.2337(8) 0.7489(5) 0.057(5) Uani 1 1 d .
H25 H 0.0535 0.2265 0.7230 0.068 Uiso 1 1 calc R
O26 O 0.4337(3) 0.3048(5) 1.0209(4) 0.078(4) Uani 1 1 d .
C26 C 0.0586(4) 0.1969(7) 0.7750(6) 0.051(5) Uani 1 1 d .
O27 O 0.4346(3) 0.2944(6) 0.9502(4) 0.075(4) Uani 1 1 d .
C27 C 0.0623(4) 0.2080(8) 0.8123(6) 0.063(5) Uani 1 1 d .
O28 O 0.3891(3) 0.2847(5) 0.8789(4) 0.085(5) Uani 1 1 d .
C28 C 0.0609(4) 0.2538(8) 0.8234(6) 0.058(5) Uani 1 1 d .
O29 O 0.3246(3) 0.2829(5) 0.8271(4) 0.089(5) Uani 1 1 d .
C29 C 0.0570(4) 0.2887(7) 0.7957(6) 0.053(5) Uani 1 1 d .
O30 O 0.2885(3) 0.3586(4) 0.7906(3) 0.072(4) Uani 1 1 d .
C30 C 0.0550(4) 0.2808(7) 0.7587(5) 0.048(5) Uani 1 1 d .
O31 O 0.3851(3) 0.2010(5) 0.9031(4) 0.078(4) Uani 1 1 d .
C31 C 0.0530(4) 0.3157(7) 0.7306(4) 0.057(5) Uani 1 1 d DU
H31 H 0.0425 0.3423 0.7390 0.068 Uiso 1 1 calc R
O32 O 0.3218(3) 0.1902(5) 0.8463(4) 0.078(4) Uani 1 1 d .
C32 C 0.0284(4) 0.3076(6) 0.6879(4) 0.062(5) Uani 1 1 d DU
H32A H 0.0391 0.2842 0.6765 0.074 Uiso 1 1 calc R
H32B H 0.0062 0.2948 0.6877 0.074 Uiso 1 1 calc R
O33 O 0.2880(3) 0.1089(5) 0.8337(3) 0.080(4) Uani 1 1 d .
C33 C 0.0200(5) 0.3490(7) 0.6617(5) 0.081(6) Uani 1 1 d DU
H33A H 0.0418 0.3660 0.6662 0.097 Uiso 1 1 calc R
H33B H 0.0043 0.3693 0.6689 0.097 Uiso 1 1 calc R
O34 O 0.2521(3) 0.0710(5) 0.8719(4) 0.079(4) Uani 1 1 d .
C34 C 0.0025(5) 0.3372(8) 0.6182(5) 0.097(6) Uani 1 1 d DU
H34A H -0.0096 0.3647 0.6038 0.116 Uiso 1 1 calc R
H34B H -0.0155 0.3136 0.6149 0.116 Uiso 1 1 calc R
O35 O 0.2258(3) 0.0696(5) 0.9293(4) 0.080(4) Uani 1 1 d .
C35 C 0.0273(5) 0.3195(9) 0.5986(5) 0.108(7) Uani 1 1 d DU
H35A H 0.0429 0.3450 0.5983 0.130 Uiso 1 1 calc R
H35B H 0.0423 0.2954 0.6158 0.130 Uiso 1 1 calc R
O36 O 0.2553(3) 0.0141(4) 0.9930(4) 0.071(4) Uani 1 1 d .
C36 C 0.0108(7) 0.3004(11) 0.5572(6) 0.164(11) Uani 1 1 d DU
H36A H -0.0142 0.2951 0.5505 0.246 Uiso 1 1 calc R
H36B H 0.0222 0.2715 0.5557 0.246 Uiso 1 1 calc R
H36C H 0.0137 0.3223 0.5386 0.246 Uiso 1 1 calc R
O37 O 0.3307(3) 0.2605(6) 0.8994(4) 0.113(5) Uani 1 1 d .
C37 C 0.1052(4) 0.3152(6) 0.7108(5) 0.056(5) Uani 1 1 d .
H37 H 0.0923 0.2948 0.6903 0.068 Uiso 1 1 calc R
O38 O 0.3739(3) 0.2172(5) 0.8240(4) 0.091(4) Uani 1 1 d .
C38 C 0.0882(4) 0.3323(7) 0.7345(5) 0.055(5) Uani 1 1 d .
O39 O 0.2548(3) 0.1849(5) 0.8479(4) 0.101(5) Uani 1 1 d .
C39 C 0.1072(4) 0.3632(6) 0.7630(5) 0.053(5) Uani 1 1 d .
O40 O 0.2988(3) 0.1532(5) 0.7700(3) 0.088(4) Uani 1 1 d .
C40 C 0.1404(4) 0.3759(7) 0.7672(5) 0.061(5) Uani 1 1 d .
O41 O 0.2605(3) 0.2993(4) 0.8343(4) 0.079(4) Uani 1 1 d .
C41 C 0.1572(4) 0.3572(7) 0.7454(5) 0.056(5) Uani 1 1 d .
O42 O 0.2920(3) 0.2864(5) 0.7445(4) 0.094(5) Uani 1 1 d .
C42 C 0.1396(4) 0.3255(7) 0.7148(5) 0.061(5) Uani 1 1 d .
O43 O 0.2221(3) 0.3676(5) 0.8387(3) 0.082(4) Uani 1 1 d .
C43 C 0.1574(4) 0.3056(7) 0.6901(5) 0.070(6) Uani 1 1 d DU
H43 H 0.1752 0.3285 0.6900 0.084 Uiso 1 1 calc R
O44 O 0.1886(3) 0.4633(5) 0.7575(4) 0.091(5) Uani 1 1 d .
C44 C 0.1326(5) 0.2985(8) 0.6465(5) 0.098(6) Uani 1 1 d DU
H44A H 0.1196 0.3272 0.6364 0.118 Uiso 1 1 calc R
H44B H 0.1153 0.2746 0.6452 0.118 Uiso 1 1 calc R
O45 O 0.1564(3) 0.3572(4) 0.8575(4) 0.081(4) Uani 1 1 d .
C45 C 0.1524(7) 0.2841(10) 0.6192(7) 0.147(9) Uani 1 1 d DU
H45A H 0.1644 0.2547 0.6289 0.177 Uiso 1 1 calc R
H45B H 0.1348 0.2789 0.5923 0.177 Uiso 1 1 calc R
O46 O 0.1097(3) 0.4747(4) 0.8013(4) 0.077(4) Uani 1 1 d .
C46 C 0.1797(10) 0.3190(15) 0.6168(12) 0.267(14) Uani 1 1 d DU
H46A H 0.1961 0.3216 0.6446 0.320 Uiso 1 1 calc R
H46B H 0.1664 0.3479 0.6110 0.320 Uiso 1 1 calc R
O47 O 0.2386(3) 0.4276(4) 0.9104(4) 0.093(5) Uani 1 1 d .
C47 C 0.2047(12) 0.3253(18) 0.5941(14) 0.323(18) Uani 1 1 d DU
H47A H 0.2225 0.3007 0.6018 0.388 Uiso 1 1 calc R
H47B H 0.1910 0.3227 0.5655 0.388 Uiso 1 1 calc R
O48 O 0.1826(3) 0.5372(4) 0.8548(4) 0.089(4) Uani 1 1 d .
C48 C 0.2233(15) 0.372(2) 0.6032(18) 0.42(3) Uani 1 1 d DU
O49 O 0.446(4) 0.243(3) 0.797(4) 0.82(10) Uani 0.50 1 d P
C49 C 0.1256(5) 0.4872(6) 0.9510(5) 0.060(5) Uani 1 1 d .
H49 H 0.1159 0.4950 0.9697 0.072 Uiso 1 1 calc R
O50 O 0.4772(15) 0.2360(12) 0.906(2) 0.30(4) Uani 0.50 1 d P
C50 C 0.1584(5) 0.5047(7) 0.9569(6) 0.063(5) Uani 1 1 d .
O51 O 0.3937(15) 0.3139(17) 0.754(2) 0.33(4) Uani 0.50 1 d P
C51 C 0.1723(5) 0.4905(7) 0.9280(5) 0.063(6) Uani 1 1 d .
O52 O 0.389(2) 0.1192(14) 0.822(2) 0.35(5) Uani 0.50 1 d P
C52 C 0.1538(4) 0.4628(6) 0.8978(5) 0.050(5) Uani 1 1 d .
O53 O 0.3371(12) 0.0680(16) 0.7556(16) 0.28(4) Uani 0.50 1 d P
C53 C 0.1210(4) 0.4465(7) 0.8937(5) 0.060(5) Uani 1 1 d .
C54 C 0.1059(4) 0.4590(6) 0.9199(6) 0.059(5) Uani 1 1 d .
C55 C 0.0706(4) 0.4390(6) 0.9148(5) 0.062(5) Uani 1 1 d DU
H55 H 0.0599 0.4264 0.8876 0.074 Uiso 1 1 calc R
O56 O 0.2250(11) 0.1956(19) 0.6616(11) 0.21(2) Uani 0.50 1 d P
C56 C 0.0449(5) 0.4770(6) 0.9188(6) 0.076(5) Uani 1 1 d DU
H56A H 0.0239 0.4627 0.9206 0.091 Uiso 1 1 calc R
H56B H 0.0567 0.4956 0.9427 0.091 Uiso 1 1 calc R
O57 O 0.3487(5) 0.2728(8) 0.9803(6) 0.181(9) Uani 1 1 d .
C57 C 0.0345(7) 0.5067(9) 0.8820(8) 0.139(9) Uani 1 1 d DU
H57A H 0.0192 0.4890 0.8589 0.166 Uiso 1 1 calc R
H57B H 0.0558 0.5155 0.8775 0.166 Uiso 1 1 calc R
O58 O 0.4047(4) 0.3151(4) 1.0801(4) 0.089(4) Uani 1 1 d .
C58 C 0.0144(10) 0.5518(11) 0.8863(11) 0.225(14) Uani 1 1 d DU
H58A H -0.0099 0.5421 0.8804 0.270 Uiso 1 1 calc R
H58B H 0.0245 0.5594 0.9147 0.270 Uiso 1 1 calc R
O59 O 0.3396(10) 0.290(2) 1.0963(14) 0.25(3) Uani 0.50 1 d P
C59 C 0.0117(15) 0.5937(15) 0.8667(14) 0.33(2) Uani 1 1 d DU
H59A H -0.0062 0.5912 0.8396 0.401 Uiso 1 1 calc R
H59B H 0.0343 0.6013 0.8650 0.401 Uiso 1 1 calc R
O60 O 0.2051(9) 0.2495(11) 0.8386(11) 0.147(14) Uani 0.50 1 d P
C60 C 0.0009(16) 0.6332(15) 0.8900(16) 0.40(3) Uani 1 1 d DU
H60A H -0.0130 0.6201 0.9038 0.603 Uiso 1 1 calc R
H60B H -0.0129 0.6564 0.8714 0.603 Uiso 1 1 calc R
H60C H 0.0221 0.6473 0.9092 0.603 Uiso 1 1 calc R
O61 O 0.3335(12) 0.3550(13) 1.0122(10) 0.22(3) Uani 0.50 1 d P
C61 C 0.0733(4) 0.4030(7) 0.9809(5) 0.056(5) Uani 1 1 d .
H61 H 0.0672 0.4319 0.9879 0.067 Uiso 1 1 calc R
O62 O 0.3548(5) 0.4180(9) 1.0923(5) 0.248(15) Uani 1 1 d .
C62 C 0.0769(4) 0.3979(7) 0.9439(5) 0.055(5) Uani 1 1 d .
O63 O 0.2630(9) 0.3967(8) 0.9838(7) 0.103(11) Uani 0.50 1 d P
C63 C 0.0864(4) 0.3555(8) 0.9341(6) 0.055(5) Uani 1 1 d .
O64 O 0.1888(11) 0.3525(14) 0.9380(10) 0.174(17) Uani 0.50 1 d P
C64 C 0.0921(4) 0.3187(8) 0.9613(6) 0.055(5) Uani 1 1 d .
O65 O 0.1504(11) 0.2907(18) 0.9035(16) 0.23(3) Uani 0.50 1 d P
C65 C 0.0882(4) 0.3252(9) 0.9959(6) 0.063(6) Uani 1 1 d .
O66 O 0.021(2) 0.4536(16) 0.7418(13) 0.37(5) Uani 0.50 1 d P
C66 C 0.0787(4) 0.3667(8) 1.0064(5) 0.050(5) Uani 1 1 d .
O67 O 0.1546(11) 0.5277(10) 0.7700(10) 0.145(18) Uani 0.50 1 d P
C67 C 0.0757(4) 0.3740(7) 1.0461(5) 0.070(6) Uani 1 1 d DU
H67 H 0.0664 0.3446 1.0518 0.084 Uiso 1 1 calc R
C68 C 0.0497(4) 0.4092(7) 1.0456(5) 0.085(6) Uani 1 1 d DU
H68A H 0.0571 0.4389 1.0384 0.102 Uiso 1 1 calc R
H68B H 0.0501 0.4122 1.0725 0.102 Uiso 1 1 calc R
O69 O 0.091(2) 0.631(2) 0.822(2) 0.35(4) Uani 0.50 1 d P
C69 C 0.0120(5) 0.3995(8) 1.0172(6) 0.105(7) Uani 1 1 d DU
H69A H 0.0121 0.3891 0.9917 0.126 Uiso 1 1 calc R
H69B H 0.0023 0.3746 1.0281 0.126 Uiso 1 1 calc R
O70 O 0.1132(7) 0.5516(10) 0.8519(8) 0.104(10) Uani 0.50 1 d P
C70 C -0.0104(6) 0.4398(9) 1.0108(8) 0.137(9) Uani 1 1 d DU
H70A H -0.0037 0.4637 0.9961 0.165 Uiso 1 1 calc R
H70B H -0.0094 0.4527 1.0360 0.165 Uiso 1 1 calc R
O71 O 0.0000 0.567(2) 0.7500 0.61(7) Uani 1 2 d S
C71 C -0.0495(6) 0.4196(11) 0.9849(10) 0.177(12) Uani 1 1 d DU
H71A H -0.0488 0.4017 0.9624 0.213 Uiso 1 1 calc R
H71B H -0.0572 0.3992 1.0014 0.213 Uiso 1 1 calc R
C72 C -0.0739(8) 0.4574(12) 0.9705(12) 0.27(2) Uani 1 1 d DU
H72A H -0.0683 0.4810 0.9908 0.402 Uiso 1 1 calc R
H72B H -0.0978 0.4464 0.9641 0.402 Uiso 1 1 calc R
H72C H -0.0719 0.4703 0.9469 0.402 Uiso 1 1 calc R
C73 C 0.3204(5) 0.5021(8) 0.8564(6) 0.072(6) Uani 1 1 d .
H73 H 0.3439 0.5104 0.8611 0.087 Uiso 1 1 calc R
C74 C 0.3038(5) 0.4717(8) 0.8267(6) 0.076(6) Uani 1 1 d .
C75 C 0.2700(4) 0.4576(8) 0.8217(6) 0.070(6) Uani 1 1 d .
C76 C 0.2539(5) 0.4763(8) 0.8431(6) 0.074(6) Uani 1 1 d .
C77 C 0.2697(5) 0.5075(7) 0.8723(6) 0.065(6) Uani 1 1 d .
C78 C 0.3046(4) 0.5214(7) 0.8800(6) 0.068(6) Uani 1 1 d .
C79 C 0.3218(4) 0.5545(7) 0.9128(6) 0.074(6) Uani 1 1 d DU
H79 H 0.3028 0.5728 0.9160 0.089 Uiso 1 1 calc R
C80 C 0.3457(4) 0.5869(7) 0.9054(6) 0.083(6) Uani 1 1 d DU
H80A H 0.3331 0.6023 0.8799 0.099 Uiso 1 1 calc R
H80B H 0.3656 0.5699 0.9034 0.099 Uiso 1 1 calc R
C81 C 0.3601(6) 0.6240(8) 0.9386(7) 0.115(7) Uani 1 1 d DU
H81A H 0.3750 0.6083 0.9631 0.138 Uiso 1 1 calc R
H81B H 0.3755 0.6448 0.9313 0.138 Uiso 1 1 calc R
C82 C 0.3345(7) 0.6520(10) 0.9472(10) 0.160(10) Uani 1 1 d DU
H82A H 0.3186 0.6671 0.9229 0.192 Uiso 1 1 calc R
H82B H 0.3204 0.6324 0.9573 0.192 Uiso 1 1 calc R
C83 C 0.3527(10) 0.6860(14) 0.9762(12) 0.242(15) Uani 1 1 d DU
H83A H 0.3628 0.7086 0.9636 0.291 Uiso 1 1 calc R
H83B H 0.3725 0.6709 0.9973 0.291 Uiso 1 1 calc R
C84 C 0.3322(12) 0.7111(16) 0.9948(15) 0.31(2) Uani 1 1 d DU
H84A H 0.3081 0.7148 0.9758 0.464 Uiso 1 1 calc R
H84B H 0.3427 0.7412 1.0034 0.464 Uiso 1 1 calc R
H84C H 0.3322 0.6939 1.0176 0.464 Uiso 1 1 calc R
C85 C 0.3720(5) 0.5116(7) 0.9626(6) 0.075(6) Uani 1 1 d .
H85 H 0.3838 0.5178 0.9455 0.090 Uiso 1 1 calc R
C86 C 0.3396(5) 0.5266(7) 0.9515(6) 0.071(6) Uani 1 1 d .
C87 C 0.3219(5) 0.5188(6) 0.9752(6) 0.065(6) Uani 1 1 d .
C88 C 0.3369(5) 0.4948(7) 1.0107(7) 0.076(6) Uani 1 1 d .
C89 C 0.3725(5) 0.4776(7) 1.0228(7) 0.082(6) Uani 1 1 d .
C90 C 0.3909(4) 0.4870(7) 0.9977(6) 0.064(6) Uani 1 1 d .
C91 C 0.4292(4) 0.4708(7) 1.0109(5) 0.062(5) Uani 1 1 d DU
H91 H 0.4386 0.4673 1.0401 0.074 Uiso 1 1 calc R
C92 C 0.4510(4) 0.5091(6) 1.0016(6) 0.073(5) Uani 1 1 d DU
H92A H 0.4754 0.4981 1.0094 0.088 Uiso 1 1 calc R
H92B H 0.4415 0.5140 0.9728 0.088 Uiso 1 1 calc R
C93 C 0.4518(5) 0.5542(7) 1.0212(6) 0.089(6) Uani 1 1 d DU
H93A H 0.4677 0.5523 1.0493 0.107 Uiso 1 1 calc R
H93B H 0.4281 0.5618 1.0199 0.107 Uiso 1 1 calc R
C94 C 0.4647(6) 0.5920(8) 1.0007(8) 0.123(8) Uani 1 1 d DU
H94A H 0.4891 0.5850 1.0042 0.148 Uiso 1 1 calc R
H94B H 0.4503 0.5909 0.9721 0.148 Uiso 1 1 calc R
C95 C 0.4636(7) 0.6370(9) 1.0144(9) 0.172(12) Uani 1 1 d DU
H95A H 0.4809 0.6395 1.0417 0.207 Uiso 1 1 calc R
H95B H 0.4402 0.6424 1.0147 0.207 Uiso 1 1 calc R
C96 C 0.4713(7) 0.6753(9) 0.9889(11) 0.220(17) Uani 1 1 d DU
H96A H 0.4915 0.6664 0.9828 0.331 Uiso 1 1 calc R
H96B H 0.4765 0.7041 1.0036 0.331 Uiso 1 1 calc R
H96C H 0.4509 0.6794 0.9644 0.331 Uiso 1 1 calc R
C97 C 0.4316(4) 0.4177(8) 0.9562(6) 0.063(6) Uani 1 1 d .
H97 H 0.4318 0.4439 0.9411 0.075 Uiso 1 1 calc R
C98 C 0.4310(4) 0.4246(8) 0.9940(6) 0.064(6) Uani 1 1 d .
C99 C 0.4316(4) 0.3839(10) 1.0150(6) 0.068(6) Uani 1 1 d .
C100 C 0.4329(4) 0.3423(9) 0.9995(7) 0.057(5) Uani 1 1 d .
C101 C 0.4329(4) 0.3377(9) 0.9632(7) 0.065(6) Uani 1 1 d .
C102 C 0.4321(4) 0.3760(10) 0.9400(6) 0.063(6) Uani 1 1 d .
C103 C 0.4307(4) 0.3716(7) 0.8977(5) 0.069(5) Uani 1 1 d DU
H103 H 0.4408 0.3410 0.8964 0.083 Uiso 1 1 calc R
C104 C 0.4530(5) 0.4059(8) 0.8866(6) 0.096(6) Uani 1 1 d DU
H10C H 0.4420 0.4363 0.8843 0.115 Uiso 1 1 calc R
H10D H 0.4762 0.4075 0.9085 0.115 Uiso 1 1 calc R
C105 C 0.4583(6) 0.3968(11) 0.8506(7) 0.157(9) Uani 1 1 d DU
H10E H 0.4608 0.4270 0.8400 0.189 Uiso 1 1 calc R
H10F H 0.4360 0.3839 0.8320 0.189 Uiso 1 1 calc R
C106 C 0.4868(10) 0.3673(14) 0.8470(9) 0.259(14) Uani 1 1 d DU
C107 C 0.4852(11) 0.3770(18) 0.8050(10) 0.284(16) Uani 1 1 d DU
C108 C 0.5208(12) 0.354(2) 0.8229(16) 0.39(3) Uani 1 1 d DU
C109 C 0.3754(4) 0.4070(7) 0.8494(5) 0.064(6) Uani 1 1 d .
H109 H 0.3874 0.4355 0.8545 0.077 Uiso 1 1 calc R
C110 C 0.3933(5) 0.3698(9) 0.8689(5) 0.070(6) Uani 1 1 d .
C111 C 0.3760(5) 0.3240(9) 0.8621(6) 0.082(7) Uani 1 1 d .
C112 C 0.3408(5) 0.3250(9) 0.8342(6) 0.085(7) Uani 1 1 d .
C113 C 0.3244(5) 0.3657(10) 0.8159(6) 0.077(7) Uani 1 1 d .
C114 C 0.3415(5) 0.4065(9) 0.8229(6) 0.076(6) Uani 1 1 d .
C115 C 0.3213(5) 0.4492(7) 0.8017(6) 0.077(6) Uani 1 1 d DU
H115 H 0.3021 0.4383 0.7771 0.093 Uiso 1 1 calc R
C116 C 0.3437(5) 0.4810(7) 0.7891(6) 0.088(6) Uani 1 1 d DU
H11C H 0.3633 0.4920 0.8129 0.105 Uiso 1 1 calc R
H11D H 0.3295 0.5078 0.7760 0.105 Uiso 1 1 calc R
C117 C 0.3586(5) 0.4593(9) 0.7615(6) 0.108(7) Uani 1 1 d DU
H11E H 0.3695 0.4298 0.7729 0.129 Uiso 1 1 calc R
H11F H 0.3392 0.4527 0.7362 0.129 Uiso 1 1 calc R
C118 C 0.3855(6) 0.4881(9) 0.7537(8) 0.132(8) Uani 1 1 d DU
H11G H 0.4048 0.4958 0.7788 0.158 Uiso 1 1 calc R
H11H H 0.3746 0.5169 0.7406 0.158 Uiso 1 1 calc R
C119 C 0.4008(8) 0.4599(11) 0.7255(9) 0.169(10) Uani 1 1 d DU
H11I H 0.4107 0.4304 0.7378 0.203 Uiso 1 1 calc R
H11J H 0.3818 0.4537 0.6997 0.203 Uiso 1 1 calc R
C120 C 0.4283(9) 0.4879(14) 0.7200(13) 0.28(2) Uani 1 1 d DU
H12D H 0.4214 0.5201 0.7175 0.415 Uiso 1 1 calc R
H12E H 0.4313 0.4781 0.6961 0.415 Uiso 1 1 calc R
H12F H 0.4504 0.4841 0.7427 0.415 Uiso 1 1 calc R
C121 C 0.3704(5) 0.0791(8) 0.9142(5) 0.071(6) Uani 1 1 d .
H121 H 0.3817 0.0535 0.9298 0.085 Uiso 1 1 calc R
C122 C 0.3881(5) 0.1205(8) 0.9211(6) 0.069(6) Uani 1 1 d .
C123 C 0.3706(5) 0.1595(9) 0.8974(6) 0.072(6) Uani 1 1 d .
C124 C 0.3373(5) 0.1520(9) 0.8676(6) 0.074(7) Uani 1 1 d .
C125 C 0.3205(5) 0.1107(9) 0.8624(5) 0.068(6) Uani 1 1 d .
C126 C 0.3364(4) 0.0732(8) 0.8852(5) 0.062(6) Uani 1 1 d .
C127 C 0.3163(5) 0.0262(7) 0.8791(5) 0.079(6) Uani 1 1 d DU
H127 H 0.2966 0.0280 0.8528 0.094 Uiso 1 1 calc R
C128 C 0.3386(5) -0.0146(7) 0.8775(5) 0.089(6) Uani 1 1 d DU
H12G H 0.3233 -0.0419 0.8700 0.106 Uiso 1 1 calc R
H12H H 0.3563 -0.0200 0.9043 0.106 Uiso 1 1 calc R
C129 C 0.3581(6) -0.0096(8) 0.8479(6) 0.106(7) Uani 1 1 d DU
H12I H 0.3411 0.0010 0.8222 0.127 Uiso 1 1 calc R
H12J H 0.3764 0.0141 0.8581 0.127 Uiso 1 1 calc R
C130 C 0.3750(7) -0.0534(8) 0.8417(8) 0.129(8) Uani 1 1 d DU
H13A H 0.3565 -0.0762 0.8284 0.155 Uiso 1 1 calc R
H13B H 0.3902 -0.0661 0.8675 0.155 Uiso 1 1 calc R
C131 C 0.3971(7) -0.0453(11) 0.8164(9) 0.172(11) Uani 1 1 d DU
H13C H 0.3983 -0.0734 0.8020 0.206 Uiso 1 1 calc R
H13D H 0.3870 -0.0204 0.7972 0.206 Uiso 1 1 calc R
C132 C 0.4328(8) -0.0323(14) 0.8459(13) 0.28(2) Uani 1 1 d DU
H13E H 0.4305 -0.0076 0.8626 0.419 Uiso 1 1 calc R
H13F H 0.4474 -0.0222 0.8320 0.419 Uiso 1 1 calc R
H13G H 0.4436 -0.0589 0.8623 0.419 Uiso 1 1 calc R
C133 C 0.3163(5) -0.0049(7) 0.9426(6) 0.065(6) Uani 1 1 d .
H133 H 0.3371 -0.0212 0.9459 0.078 Uiso 1 1 calc R
C134 C 0.3001(5) 0.0219(7) 0.9089(6) 0.071(6) Uani 1 1 d .
C135 C 0.2702(5) 0.0452(7) 0.9032(6) 0.071(6) Uani 1 1 d .
C136 C 0.2552(5) 0.0426(8) 0.9329(6) 0.078(6) Uani 1 1 d .
C137 C 0.2707(5) 0.0157(7) 0.9666(6) 0.073(6) Uani 1 1 d .
C138 C 0.3017(5) -0.0078(6) 0.9719(5) 0.064(6) Uani 1 1 d .
C139 C 0.3211(4) -0.0360(6) 1.0100(5) 0.064(5) Uani 1 1 d DU
H139 H 0.3024 -0.0498 1.0175 0.077 Uiso 1 1 calc R
C140 C 0.3433(5) -0.0761(7) 1.0058(6) 0.087(6) Uani 1 1 d DU
H14D H 0.3294 -0.0939 0.9820 0.104 Uiso 1 1 calc R
H14E H 0.3640 -0.0638 1.0018 0.104 Uiso 1 1 calc R
C141 C 0.3553(7) -0.1069(8) 1.0399(7) 0.138(9) Uani 1 1 d DU
H14F H 0.3347 -0.1197 1.0438 0.165 Uiso 1 1 calc R
H14G H 0.3692 -0.0893 1.0638 0.165 Uiso 1 1 calc R
C142 C 0.3776(10) -0.1459(10) 1.0344(10) 0.221(14) Uani 1 1 d DU
H14H H 0.3629 -0.1653 1.0121 0.265 Uiso 1 1 calc R
H14I H 0.3968 -0.1331 1.0278 0.265 Uiso 1 1 calc R
C143 C 0.3925(13) -0.1741(12) 1.0705(12) 0.30(2) Uani 1 1 d DU
H14J H 0.3724 -0.1833 1.0770 0.365 Uiso 1 1 calc R
H14K H 0.4065 -0.1528 1.0916 0.365 Uiso 1 1 calc R
C145 C 0.2962(11) 0.3510(15) 0.9187(8) 0.22(3) Uani 1 1 d .
C146 C 0.330(3) 0.375(2) 0.937(3) 0.55(9) Uani 1 1 d .
C147 C 0.3315(5) 0.1098(8) 0.9869(7) 0.082(7) Uani 1 1 d .
C148 C 0.3174(10) 0.1461(15) 0.9574(12) 0.164(14) Uani 1 1 d .
C149 C -0.0058(5) 0.1886(8) 0.6123(7) 0.108(8) Uani 1 1 d .
C150 C 0.0337(8) 0.1993(9) 0.6311(7) 0.103(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O31 Ga1 O28 90.6(6) . .
O31 Ga1 O32 90.0(6) . .
O28 Ga1 O32 174.9(6) . .
O31 Ga1 O29 175.7(7) . .
O28 Ga1 O29 86.6(6) . .
O32 Ga1 O29 93.1(6) . .
O31 Ga1 O37 93.1(6) . .
O28 Ga1 O37 96.1(6) . .
O32 Ga1 O37 88.9(6) . .
O29 Ga1 O37 83.9(6) . .
O31 Ga1 O38 92.5(6) . .
O28 Ga1 O38 88.7(6) . .
O32 Ga1 O38 86.3(6) . .
O29 Ga1 O38 90.8(6) . .
O37 Ga1 O38 172.6(5) . .
C3 O1 Ga3 110.2(11) . .
C2 C1 C6 127.3(18) . .
O33 Ga2 O3 95.7(6) . .
O33 Ga2 O32 87.5(5) . .
O3 Ga2 O32 176.2(6) . .
O33 Ga2 O2 177.3(5) . .
O3 Ga2 O2 85.4(5) . .
O32 Ga2 O2 91.5(5) . .
O33 Ga2 O39 90.1(6) . .
O3 Ga2 O39 93.4(6) . .
O32 Ga2 O39 88.7(5) . .
O2 Ga2 O39 87.4(6) . .
O33 Ga2 O40 92.3(5) . .
O3 Ga2 O40 90.0(5) . .
O32 Ga2 O40 87.9(5) . .
O2 Ga2 O40 90.2(5) . .
O39 Ga2 O40 175.7(6) . .
C4 O2 Ga3 109.2(14) . .
C4 O2 Ga2 106.1(14) . .
Ga3 O2 Ga2 144.1(6) . .
C1 C2 C3 114(2) . .
C1 C2 C43 120.2(17) . .
C3 C2 C43 125(2) . .
O1 Ga3 O2 86.0(5) . .
O1 Ga3 O41 92.1(5) . .
O2 Ga3 O41 89.3(5) . .
O1 Ga3 O29 176.5(6) . .
O2 Ga3 O29 95.9(6) . .
O41 Ga3 O29 90.8(6) . .
O1 Ga3 O30 90.9(5) . .
O2 Ga3 O30 175.3(5) . .
O41 Ga3 O30 94.4(5) . .
O29 Ga3 O30 87.0(5) . .
O1 Ga3 O42 88.3(5) . .
O2 Ga3 O42 90.2(6) . .
O41 Ga3 O42 179.3(6) . .
O29 Ga3 O42 88.9(5) . .
O30 Ga3 O42 86.2(6) . .
C5 O3 Ga2 110.4(11) . .
C4 C3 C2 122(2) . .
C4 C3 O1 116.8(17) . .
C2 C3 O1 121(2) . .
O43 Ga4 O11 91.1(5) . .
O43 Ga4 O20 91.0(5) . .
O11 Ga4 O20 95.6(5) . .
O43 Ga4 O19 93.4(5) . .
O11 Ga4 O19 174.6(5) . .
O20 Ga4 O19 87.3(5) . .
O43 Ga4 O12 94.0(5) . .
O11 Ga4 O12 85.9(5) . .
O20 Ga4 O12 174.7(5) . .
O19 Ga4 O12 90.8(5) . .
O43 Ga4 O44 178.7(6) . .
O11 Ga4 O44 88.3(5) . .
O20 Ga4 O44 87.8(6) . .
O19 Ga4 O44 87.2(5) . .
O12 Ga4 O44 87.2(5) . .
C5 C4 C3 122.1(18) . .
C5 C4 O2 120(2) . .
C3 C4 O2 118(2) . .
O15 Ga5 O10 93.6(5) . .
O15 Ga5 O14 86.7(5) . .
O10 Ga5 O14 178.5(5) . .
O15 Ga5 O11 175.5(5) . .
O10 Ga5 O11 85.8(5) . .
O14 Ga5 O11 94.0(5) . .
O15 Ga5 O46 93.7(5) . .
O10 Ga5 O46 89.3(5) . .
O14 Ga5 O46 89.2(5) . .
O11 Ga5 O46 90.8(5) . .
O15 Ga5 O45 91.2(5) . .
O10 Ga5 O45 94.6(5) . .
O14 Ga5 O45 86.9(5) . .
O11 Ga5 O45 84.3(5) . .
O46 Ga5 O45 173.6(5) . .
C4 C5 O3 117.6(17) . .
C4 C5 C6 121(2) . .
O3 C5 C6 121(2) . .
O13 Ga6 O21 95.1(6) . .
O13 Ga6 O14 87.4(5) . .
O21 Ga6 O14 174.7(6) . .
O13 Ga6 O20 177.0(5) . .
O21 Ga6 O20 85.0(6) . .
O14 Ga6 O20 92.8(5) . .
O13 Ga6 O48 90.9(5) . .
O21 Ga6 O48 88.5(6) . .
O14 Ga6 O48 86.7(5) . .
O20 Ga6 O48 92.1(6) . .
O13 Ga6 O47 94.2(6) . .
O21 Ga6 O47 93.7(6) . .
O14 Ga6 O47 90.8(5) . .
O20 Ga6 O47 82.8(6) . .
O48 Ga6 O47 174.2(6) . .
C5 C6 C1 113(2) . .
C5 C6 C7 122(2) . .
C1 C6 C7 125.0(17) . .
C14 C7 C6 108.6(15) . .
C14 C7 C8 112.3(15) . .
C6 C7 C8 113.9(16) . .
C9 C8 C7 114.4(16) . .
C10 C9 C8 114.6(17) . .
C39 O10 Ga5 111.0(10) . .
C9 C10 C11 112.1(18) . .
C40 O11 Ga4 108.8(10) . .
C40 O11 Ga5 106.7(10) . .
Ga4 O11 Ga5 141.0(6) . .
C10 C11 C12 113.8(19) . .
C41 O12 Ga4 108.8(11) . .
C51 O13 Ga6 109.3(11) . .
C18 C13 C14 126.0(18) . .
C52 O14 Ga6 105.1(9) . .
C52 O14 Ga5 107.0(9) . .
Ga6 O14 Ga5 146.8(7) . .
C15 C14 C13 114.8(19) . .
C15 C14 C7 121.7(17) . .
C13 C14 C7 123.4(16) . .
C53 O15 Ga5 110.8(10) . .
C14 C15 O4 125.8(19) . .
C14 C15 C16 124.2(18) . .
O4 C15 C16 109.9(17) . .
O5 C16 C15 124.3(18) . .
O5 C16 C17 117(2) . .
C15 C16 C17 118.4(19) . .
O6 C17 C18 123.5(19) . .
O6 C17 C16 118.7(19) . .
C18 C17 C16 118(2) . .
C13 C18 C17 118.5(18) . .
C13 C18 C19 122.1(17) . .
C17 C18 C19 119.3(18) . .
C75 O19 Ga4 108.4(11) . .
C26 C19 C20 112.7(14) . .
C26 C19 C18 112.7(13) . .
C20 C19 C18 111.8(14) . .
C76 O20 Ga4 106.7(12) . .
C76 O20 Ga6 107.3(12) . .
Ga4 O20 Ga6 142.2(7) . .
C19 C20 C21 111.4(14) . .
C77 O21 Ga6 112.4(12) . .
C22 C21 C20 113.3(15) . .
C23 C22 C21 113.8(16) . .
C22 C23 C24 115.3(18) . .
C26 C25 C30 124.8(17) . .
C27 C26 C25 116.6(18) . .
C27 C26 C19 120(2) . .
C25 C26 C19 123.7(18) . .
C26 C27 O7 122(2) . .
C26 C27 C28 121.3(19) . .
O7 C27 C28 117(2) . .
C111 O28 Ga1 111.5(12) . .
O8 C28 C27 120(2) . .
O8 C28 C29 121(2) . .
C27 C28 C29 119.0(19) . .
C112 O29 Ga1 108.4(12) . .
C112 O29 Ga3 106.5(12) . .
Ga1 O29 Ga3 143.5(9) . .
C30 C29 O9 125.3(18) . .
C30 C29 C28 123.4(19) . .
O9 C29 C28 111.3(18) . .
C113 O30 Ga3 110.5(14) . .
C29 C30 C25 114.8(18) . .
C29 C30 C31 124.6(19) . .
C25 C30 C31 120.6(18) . .
C123 O31 Ga1 107.5(12) . .
C30 C31 C38 112.5(13) . .
C30 C31 C32 117.5(16) . .
C38 C31 C32 112.9(14) . .
C124 O32 Ga1 106.7(11) . .
C124 O32 Ga2 103.5(11) . .
Ga1 O32 Ga2 149.7(8) . .
C33 C32 C31 115.7(16) . .
C125 O33 Ga2 110.3(13) . .
C32 C33 C34 113.0(17) . .
C33 C34 C35 115.7(15) . .
C36 C35 C34 117.8(19) . .
C42 C37 C38 125.9(16) . .
C39 C38 C37 115.5(15) . .
C39 C38 C31 122.5(16) . .
C37 C38 C31 121.9(16) . .
C40 C39 O10 116.4(16) . .
C40 C39 C38 120.9(17) . .
O10 C39 C38 122.7(15) . .
C41 C40 C39 122.8(18) . .
C41 C40 O11 118.9(16) . .
C39 C40 O11 118.2(16) . .
C40 C41 O12 117.5(17) . .
C40 C41 C42 120.3(15) . .
O12 C41 C42 122.1(16) . .
C37 C42 C41 114.4(16) . .
C37 C42 C43 124.7(18) . .
C41 C42 C43 120.9(16) . .
C42 C43 C2 108.2(15) . .
C42 C43 C44 113.3(15) . .
C2 C43 C44 115.8(17) . .
C43 C44 C45 113.3(16) . .
C46 C45 C44 116(2) . .
C45 C46 C47 139(4) . .
C48 C47 C46 111(4) . .
C50 C49 C54 125.2(18) . .
C49 C50 C51 114.8(17) . .
C49 C50 C139 124.6(17) . 7_557
C51 C50 C139 120.7(16) . 7_557
C52 C51 O13 117.2(18) . .
C52 C51 C50 121.0(17) . .
O13 C51 C50 121.8(16) . .
C51 C52 O14 120.1(16) . .
C51 C52 C53 121.1(18) . .
O14 C52 C53 118.7(16) . .
O15 C53 C54 122.9(16) . .
O15 C53 C52 116.0(16) . .
C54 C53 C52 121.2(17) . .
C53 C54 C49 116.7(17) . .
C53 C54 C55 119.0(17) . .
C49 C54 C55 124.1(17) . .
C54 C55 C62 108.3(13) . .
C54 C55 C56 111.6(15) . .
C62 C55 C56 114.7(15) . .
C57 C56 C55 106.7(16) . .
C56 C57 C58 111(2) . .
C59 C58 C57 128(4) . .
C58 C59 C60 110(4) . .
C66 C61 C62 121.3(18) . .
C63 C62 C61 118.8(18) . .
C63 C62 C55 119.9(17) . .
C61 C62 C55 121.3(19) . .
O16 C63 C62 123.2(19) . .
O16 C63 C64 118.2(18) . .
C62 C63 C64 118.6(18) . .
O17 C64 C65 122(2) . .
O17 C64 C63 117.6(17) . .
C65 C64 C63 120(2) . .
C64 C65 O18 113(2) . .
C64 C65 C66 123(2) . .
O18 C65 C66 124.5(19) . .
C65 C66 C61 118.4(18) . .
C65 C66 C67 121.9(18) . .
C61 C66 C67 119.6(19) . .
C68 C67 C66 114.2(16) . .
C68 C67 C122 114.9(16) . 7_557
C66 C67 C122 110.7(14) . 7_557
C67 C68 C69 115.0(17) . .
C70 C69 C68 112(2) . .
C69 C70 C71 103(2) . .
C72 C71 C70 109(3) . .
C74 C73 C78 123.2(18) . .
C73 C74 C75 118(2) . .
C73 C74 C115 123.4(18) . .
C75 C74 C115 118(2) . .
C76 C75 C74 120(2) . .
C76 C75 O19 116.6(16) . .
C74 C75 O19 123(2) . .
C75 C76 C77 122.7(18) . .
C75 C76 O20 121(2) . .
C77 C76 O20 116.2(19) . .
O21 C77 C76 117.1(18) . .
O21 C77 C78 123(2) . .
C76 C77 C78 119.3(19) . .
C73 C78 C77 116.5(19) . .
C73 C78 C79 125.1(16) . .
C77 C78 C79 118(2) . .
C80 C79 C78 114.3(17) . .
C80 C79 C86 113.2(15) . .
C78 C79 C86 108.0(16) . .
C79 C80 C81 112.6(18) . .
C82 C81 C80 118(2) . .
C83 C82 C81 109(3) . .
C82 C83 C84 117(4) . .
C86 C85 C90 126(2) . .
C85 C86 C87 119(2) . .
C85 C86 C79 121.6(19) . .
C87 C86 C79 119.5(17) . .
C86 C87 O22 127.9(18) . .
C86 C87 C88 121.9(19) . .
O22 C87 C88 110.2(19) . .
O23 C88 C87 125.0(19) . .
O23 C88 C89 116(2) . .
C87 C88 C89 119(2) . .
O24 C89 C90 121.1(19) . .
O24 C89 C88 121(2) . .
C90 C89 C88 118(2) . .
C85 C90 C89 116.0(17) . .
C85 C90 C91 125.6(17) . .
C89 C90 C91 118.4(18) . .
C98 C91 C90 110.7(14) . .
C98 C91 C92 115.7(16) . .
C90 C91 C92 108.7(15) . .
C93 C92 C91 115.8(16) . .
C92 C93 C94 110(2) . .
C95 C94 C93 115(3) . .
C94 C95 C96 114(3) . .
C102 C97 C98 125(2) . .
C99 C98 C97 114(2) . .
C99 C98 C91 122(2) . .
C97 C98 C91 124(2) . .
C100 C99 O25 120(2) . .
C100 C99 C98 121(2) . .
O25 C99 C98 119(2) . .
C101 C100 O26 119(2) . .
C101 C100 C99 122(2) . .
O26 C100 C99 119(2) . .
C100 C101 O27 118(2) . .
C100 C101 C102 121(2) . .
O27 C101 C102 121(2) . .
C97 C102 C101 116.8(19) . .
C97 C102 C103 121(2) . .
C101 C102 C103 122(2) . .
C110 C103 C104 113.7(16) . .
C110 C103 C102 109.9(14) . .
C104 C103 C102 115.2(17) . .
C105 C104 C103 117(2) . .
C104 C105 C106 126(2) . .
C105 C106 C107 104(3) . .
C108 C107 C106 80(3) . .
C110 C109 C114 125(2) . .
C109 C110 C111 120.2(18) . .
C109 C110 C103 123(2) . .
C111 C110 C103 116.6(19) . .
O28 C111 C112 119(2) . .
O28 C111 C110 128.2(18) . .
C112 C111 C110 113(2) . .
O29 C112 C113 123.8(19) . .
O29 C112 C111 114(2) . .
C113 C112 C111 122(2) . .
C114 C113 C112 122.1(19) . .
C114 C113 O30 126(2) . .
C112 C113 O30 112(2) . .
C113 C114 C109 117(2) . .
C113 C114 C115 118.4(19) . .
C109 C114 C115 124(2) . .
C116 C115 C74 114.3(18) . .
C116 C115 C114 112.3(17) . .
C74 C115 C114 109.7(15) . .
C115 C116 C117 113.9(19) . .
C118 C117 C116 114(2) . .
C117 C118 C119 110(2) . .
C120 C119 C118 108(3) . .
C122 C121 C126 123(2) . .
C121 C122 C123 118(2) . .
C121 C122 C67 122(2) . 7_557
C123 C122 C67 120.1(19) . 7_557
O31 C123 C124 121(2) . .
O31 C123 C122 122.1(18) . .
C124 C123 C122 117(2) . .
C125 C124 O32 122.5(17) . .
C125 C124 C123 122(2) . .
O32 C124 C123 115(2) . .
O33 C125 C124 116(2) . .
O33 C125 C126 123(2) . .
C124 C125 C126 121.2(19) . .
C125 C126 C121 117.8(19) . .
C125 C126 C127 120.2(17) . .
C121 C126 C127 122(2) . .
C134 C127 C128 114.2(18) . .
C134 C127 C126 109.4(15) . .
C128 C127 C126 113.3(17) . .
C127 C128 C129 115.4(18) . .
C130 C129 C128 114(2) . .
C129 C130 C131 112(2) . .
C132 C131 C130 104(3) . .
C134 C133 C138 120.3(18) . .
C135 C134 C133 121.1(19) . .
C135 C134 C127 119.0(19) . .
C133 C134 C127 119.9(18) . .
O34 C135 C134 126(2) . .
O34 C135 C136 114.7(17) . .
C134 C135 C136 119.1(19) . .
C137 C136 O35 119(2) . .
C137 C136 C135 120.9(19) . .
O35 C136 C135 120.1(18) . .
O36 C137 C136 118.3(18) . .
O36 C137 C138 122.9(18) . .
C136 C137 C138 119(2) . .
C137 C138 C133 119.8(18) . .
C137 C138 C139 120.7(19) . .
C133 C138 C139 119.5(18) . .
C50 C139 C140 112.0(15) 7_557 .
C50 C139 C138 109.9(15) 7_557 .
C140 C139 C138 115.7(16) . .
C141 C140 C139 113.4(19) . .
C140 C141 C142 111(3) . .
C143 C142 C141 111(3) . .
C142 C143 C144 127(4) . .
N1 C146 C145 126(9) . .
N2 C148 C147 169(4) . .
N3 C150 C149 176(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O31 1.852(13) .
Ga1 O28 1.859(14) .
Ga1 O32 1.927(13) .
Ga1 O29 1.957(12) .
Ga1 O37 2.020(14) .
Ga1 O38 2.037(13) .
O1 C3 1.39(2) .
O1 Ga3 1.940(11) .
N1 C146 1.15(5) .
C1 C2 1.33(2) .
C1 C6 1.43(3) .
C144 C143 1.53(2) .
Ga2 O33 1.913(14) .
Ga2 O3 1.917(11) .
Ga2 O32 2.005(12) .
Ga2 O2 2.007(13) .
Ga2 O39 2.008(13) .
Ga2 O40 2.054(13) .
O2 C4 1.402(19) .
O2 Ga3 1.947(13) .
N2 C148 1.34(4) .
C2 C3 1.38(2) .
C2 C43 1.50(2) .
Ga3 O41 1.971(12) .
Ga3 O29 1.977(11) .
Ga3 O30 1.980(13) .
Ga3 O42 2.045(12) .
O3 C5 1.40(2) .
N3 C150 1.12(3) .
C3 C4 1.37(3) .
Ga4 O43 1.917(13) .
Ga4 O11 1.956(10) .
Ga4 O20 1.958(13) .
Ga4 O19 1.966(11) .
Ga4 O12 1.979(12) .
Ga4 O44 2.025(13) .
O4 C15 1.41(2) .
C4 C5 1.31(3) .
Ga5 O15 1.891(11) .
Ga5 O10 1.901(10) .
Ga5 O14 1.977(11) .
Ga5 O11 1.988(11) .
Ga5 O46 2.040(12) .
Ga5 O45 2.063(12) .
O5 C16 1.36(2) .
C5 C6 1.42(2) .
Ga6 O13 1.888(12) .
Ga6 O21 1.899(12) .
Ga6 O14 1.968(10) .
Ga6 O20 1.982(12) .
Ga6 O48 2.015(12) .
Ga6 O47 2.021(12) .
O6 C17 1.38(2) .
C6 C7 1.51(3) .
O7 C27 1.40(2) .
C7 C14 1.50(2) .
C7 C8 1.536(17) .
O8 C28 1.39(2) .
C8 C9 1.51(2) .
O9 C29 1.39(2) .
C9 C10 1.508(17) .
O10 C39 1.378(18) .
C10 C11 1.51(3) .
O11 C40 1.393(19) .
C11 C12 1.515(18) .
O12 C41 1.393(17) .
O13 C51 1.363(19) .
C13 C18 1.37(2) .
C13 C14 1.41(2) .
O14 C52 1.374(18) .
C14 C15 1.33(2) .
O15 C53 1.380(19) .
C15 C16 1.42(3) .
O16 C63 1.38(2) .
C16 C17 1.45(3) .
O17 C64 1.36(2) .
C17 C18 1.40(2) .
O18 C65 1.37(2) .
C18 C19 1.56(2) .
O19 C75 1.43(2) .
C19 C26 1.48(2) .
C19 C20 1.527(16) .
O20 C76 1.427(19) .
C20 C21 1.54(2) .
O21 C77 1.36(2) .
C21 C22 1.521(16) .
O22 C87 1.39(2) .
C22 C23 1.52(3) .
O23 C88 1.38(2) .
C23 C24 1.548(17) .
O24 C89 1.34(2) .
O25 C99 1.40(2) .
C25 C26 1.42(2) .
C25 C30 1.43(2) .
O26 C100 1.35(2) .
C26 C27 1.36(2) .
O27 C101 1.37(2) .
C27 C28 1.41(2) .
O28 C111 1.32(2) .
C28 C29 1.41(2) .
O29 C112 1.38(2) .
C29 C30 1.35(2) .
O30 C113 1.43(2) .
C30 C31 1.43(2) .
O31 C123 1.34(2) .
C31 C38 1.49(2) .
C31 C32 1.527(16) .
O32 C124 1.38(2) .
C32 C33 1.51(2) .
O33 C125 1.36(2) .
C33 C34 1.523(18) .
O34 C135 1.34(2) .
C34 C35 1.55(3) .
O35 C136 1.41(2) .
C35 C36 1.520(18) .
O36 C137 1.35(2) .
C37 C42 1.41(2) .
C37 C38 1.41(2) .
C38 C39 1.38(2) .
C39 C40 1.38(2) .
C40 C41 1.36(2) .
C41 C42 1.42(2) .
C42 C43 1.49(2) .
C43 C44 1.55(2) .
C44 C45 1.58(3) .
C45 C46 1.55(2) .
C46 C47 1.571(19) .
C47 C48 1.55(3) .
C49 C50 1.39(2) .
C49 C54 1.39(2) .
C50 C51 1.45(2) .
C50 C139 1.50(2) 7_557
C51 C52 1.35(2) .
C52 C53 1.39(2) .
O53 O67 1.63(7) 4_546
C53 C54 1.39(2) .
C54 C55 1.52(2) .
C55 C62 1.57(2) .
C55 C56 1.59(2) .
C56 C57 1.53(3) .
C57 C58 1.60(2) .
C58 C59 1.40(5) .
C59 C60 1.60(2) .
C61 C66 1.38(2) .
C61 C62 1.43(2) .
C62 C63 1.39(2) .
C63 C64 1.43(2) .
C64 C65 1.36(2) .
C65 C66 1.38(2) .
C66 C67 1.53(2) .
O67 O53 1.63(7) 4_556
C67 C68 1.486(19) .
C67 C122 1.53(2) 7_557
C68 C69 1.53(2) .
C69 C70 1.46(2) .
C70 C71 1.64(3) .
C71 C72 1.45(2) .
C73 C74 1.37(3) .
C73 C78 1.40(3) .
C74 C75 1.40(2) .
C74 C115 1.53(3) .
C75 C76 1.33(3) .
C76 C77 1.37(3) .
C77 C78 1.42(2) .
C78 C79 1.50(3) .
C79 C80 1.471(18) .
C79 C86 1.56(3) .
C80 C81 1.57(3) .
C81 C82 1.47(2) .
C82 C83 1.44(4) .
C83 C84 1.48(2) .
C85 C86 1.32(2) .
C85 C90 1.43(2) .
C86 C87 1.36(2) .
C87 C88 1.40(3) .
C88 C89 1.46(3) .
C89 C90 1.43(3) .
C90 C91 1.54(2) .
C91 C98 1.50(2) .
C91 C92 1.559(18) .
C92 C93 1.50(2) .
C93 C94 1.55(2) .
C94 C95 1.42(3) .
C95 C96 1.57(2) .
C97 C102 1.36(2) .
C97 C98 1.42(2) .
C98 C99 1.42(3) .
C99 C100 1.36(3) .
C100 C101 1.34(3) .
C101 C102 1.41(3) .
C102 C103 1.54(2) .
C103 C110 1.51(2) .
C103 C104 1.521(16) .
C104 C105 1.45(3) .
C105 C106 1.511(14) .
C106 C107 1.552(12) .
C107 C108 1.526(11) .
C109 C110 1.36(2) .
C109 C114 1.37(2) .
C110 C111 1.50(3) .
C111 C112 1.42(3) .
C112 C113 1.41(3) .
C113 C114 1.36(3) .
C114 C115 1.54(3) .
C115 C116 1.507(18) .
C116 C117 1.52(3) .
C117 C118 1.509(19) .
C118 C119 1.64(3) .
C119 C120 1.48(2) .
C121 C122 1.39(2) .
C121 C126 1.41(2) .
C122 C123 1.45(3) .
C122 C67 1.53(2) 7_557
C123 C124 1.41(2) .
C124 C125 1.37(3) .
C125 C126 1.39(2) .
C126 C127 1.58(3) .
C127 C134 1.50(2) .
C127 C128 1.524(18) .
C128 C129 1.60(3) .
C129 C130 1.52(2) .
C130 C131 1.55(3) .
C131 C132 1.51(2) .
C133 C134 1.40(2) .
C133 C138 1.43(2) .
C134 C135 1.36(2) .
C135 C136 1.46(3) .
C136 C137 1.40(3) .
C137 C138 1.40(2) .
C138 C139 1.56(2) .
C139 C50 1.50(2) 7_557
C139 C140 1.54(2) .
C140 C141 1.47(3) .
C141 C142 1.53(2) .
C142 C143 1.48(4) .
C145 C146 1.49(10) .
C147 C148 1.47(5) .
C149 C150 1.54(3) .
