#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:40:26 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707488.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_7707488
loop_
_publ_author_name
'Dodonov, Vladimir A.'
'Kushnerova, Olga A.'
'Baranov, Evgeny V.'
'Novikov, Alexander S.'
'Fedushkin, Igor L.'
_publ_section_title
;
 Activation and modification of carbon dioxide by redox-active low-valent
 gallium species.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8899
_journal_page_last               8906
_journal_paper_doi               10.1039/d1dt01199e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C194.96 H260.09 Ga4 N8 Na4 O25.04'
_chemical_formula_weight         3487.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.0690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.1509(17)
_cell_length_b                   13.2466(6)
_cell_length_c                   39.4570(17)
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.59
_cell_volume                     18963.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_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            119240
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       prism
_exptl_crystal_F_000             7417
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         20501
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²+215.1717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15639
_reflns_number_total             20501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01199e25.cif
_cod_data_source_block           nagabianm_new
_cod_depositor_comments
'Adding full bibliography for 7707480--7707489.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707488
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.87788(2) 0.64917(4) 0.08599(2) 0.01655(12) Uani 1 1 d . . . . .
Ga2 Ga 0.83574(2) 0.60703(4) 0.13661(2) 0.01674(12) Uani 1 1 d . . . . .
Na1 Na 0.70958(6) 0.76106(18) 0.00908(5) 0.0340(5) Uani 1 1 d . . . . .
N1 N 0.90463(11) 0.7645(3) 0.08032(10) 0.0197(8) Uani 1 1 d . . . . .
N2 N 0.89978(11) 0.5681(3) 0.05944(11) 0.0203(8) Uani 1 1 d . . . . .
N3 N 0.81194(11) 0.4878(3) 0.14447(10) 0.0196(8) Uani 1 1 d . . . . .
N4 N 0.83637(11) 0.6622(3) 0.18163(10) 0.0205(8) Uani 1 1 d . . . . .
O1 O 0.87744(9) 0.6032(2) 0.12808(8) 0.0217(7) Uani 1 1 d . . . . .
O2 O 0.82778(8) 0.6762(3) 0.05455(8) 0.0226(7) Uani 1 1 d . . . . .
O3 O 0.80115(9) 0.6795(3) 0.09668(9) 0.0267(8) Uani 1 1 d . . . . .
O4 O 0.76970(10) 0.7190(3) 0.03882(10) 0.0356(9) Uani 1 1 d . . . . .
O5 O 0.65413(15) 0.7264(4) 0.02719(14) 0.0621(14) Uani 1 1 d . . . . .
O6 O 0.70961(13) 0.8730(4) 0.05519(13) 0.0572(13) Uani 1 1 d . . . . .
C1 C 0.92345(12) 0.7330(3) 0.05849(12) 0.0183(9) Uani 1 1 d . . . . .
C2 C 0.92101(13) 0.6341(3) 0.04804(12) 0.0185(9) Uani 1 1 d . . . . .
C3 C 0.93910(13) 0.6200(4) 0.02181(12) 0.0201(9) Uani 1 1 d . . . . .
C4 C 0.95257(13) 0.7170(4) 0.01795(13) 0.0227(10) Uani 1 1 d . . . . .
C5 C 0.94360(13) 0.7892(4) 0.04016(12) 0.0228(10) Uani 1 1 d . . . . .
C6 C 0.95347(18) 0.8866(4) 0.03841(16) 0.0386(14) Uani 1 1 d . . . . .
H6A H 0.948639 0.936884 0.053192 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9712(2) 0.9120(5) 0.01397(19) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.977558 0.980463 0.012188 0.066 Uiso 1 1 calc R U . . .
C8 C 0.9795(2) 0.8405(5) -0.00719(18) 0.0525(18) Uani 1 1 d . . . . .
H8A H 0.991782 0.860151 -0.022863 0.063 Uiso 1 1 calc R U . . .
C9 C 0.96991(16) 0.7382(4) -0.00567(14) 0.0330(12) Uani 1 1 d . . . . .
C10 C 0.97543(17) 0.6571(5) -0.02666(15) 0.0377(13) Uani 1 1 d . . . . .
H10A H 0.987780 0.667796 -0.042971 0.045 Uiso 1 1 calc R U . . .
C11 C 0.96270(16) 0.5638(4) -0.02296(14) 0.0324(12) Uani 1 1 d . . . . .
H11A H 0.966352 0.510122 -0.037199 0.039 Uiso 1 1 calc R U . . .
C12 C 0.94414(14) 0.5424(4) 0.00121(13) 0.0272(11) Uani 1 1 d . . . . .
H12A H 0.935536 0.476316 0.002953 0.033 Uiso 1 1 calc R U . . .
C13 C 0.91500(13) 0.8575(4) 0.09934(13) 0.0213(10) Uani 1 1 d . . . . .
C14 C 0.94636(14) 0.8629(4) 0.13107(13) 0.0259(11) Uani 1 1 d . . . . .
C15 C 0.95761(15) 0.9570(4) 0.14819(14) 0.0314(12) Uani 1 1 d . . . . .
H15A H 0.979337 0.961294 0.169651 0.038 Uiso 1 1 calc R U . . .
C16 C 0.93771(15) 1.0417(4) 0.13434(14) 0.0300(12) Uani 1 1 d . . . . .
H16A H 0.945381 1.104723 0.146233 0.036 Uiso 1 1 calc R U . . .
C17 C 0.90618(15) 1.0360(4) 0.10283(14) 0.0291(11) Uani 1 1 d . . . . .
H17A H 0.892444 1.095610 0.093286 0.035 Uiso 1 1 calc R U . . .
C18 C 0.89438(14) 0.9451(4) 0.08504(13) 0.0242(10) Uani 1 1 d . . . . .
C19 C 0.96853(14) 0.7686(4) 0.14868(14) 0.0285(11) Uani 1 1 d . . . . .
H19A H 0.954485 0.708500 0.135205 0.034 Uiso 1 1 calc R U . . .
C20 C 0.97332(16) 0.7577(5) 0.18879(15) 0.0364(13) Uani 1 1 d . . . . .
H20A H 0.949045 0.755990 0.190619 0.055 Uiso 1 1 calc R U . . .
H20B H 0.987427 0.815167 0.202776 0.055 Uiso 1 1 calc R U . . .
H20C H 0.986548 0.694906 0.198669 0.055 Uiso 1 1 calc R U . . .
C21 C 1.00574(16) 0.7691(5) 0.14464(15) 0.0365(13) Uani 1 1 d . . . . .
H21A H 1.001984 0.777933 0.118824 0.055 Uiso 1 1 calc R U . . .
H21B H 1.018392 0.704978 0.153533 0.055 Uiso 1 1 calc R U . . .
H21C H 1.020768 0.824848 0.158972 0.055 Uiso 1 1 calc R U . . .
C22 C 0.85988(16) 0.9406(4) 0.05016(15) 0.0366(13) Uani 1 1 d . . . . .
H22A H 0.860228 0.875821 0.037291 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8585(3) 1.0270(6) 0.0246(2) 0.084(3) Uani 1 1 d . . . . .
H23A H 0.835170 1.024810 0.003453 0.126 Uiso 1 1 calc R U . . .
H23B H 0.879089 1.020942 0.016311 0.126 Uiso 1 1 calc R U . . .
H23C H 0.860433 1.091214 0.037537 0.126 Uiso 1 1 calc R U . . .
C24 C 0.82546(18) 0.9418(6) 0.0597(2) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.827354 0.888429 0.077516 0.096 Uiso 1 1 calc R U . . .
H24B H 0.803592 0.930177 0.037494 0.096 Uiso 1 1 calc R U . . .
H24C H 0.823385 1.007477 0.070177 0.096 Uiso 1 1 calc R U . . .
C25 C 0.90719(13) 0.4627(4) 0.05996(13) 0.0216(10) Uani 1 1 d . . . . .
C26 C 0.87890(14) 0.3973(4) 0.03838(13) 0.0264(11) Uani 1 1 d . . . . .
C27 C 0.88747(17) 0.2962(4) 0.03666(15) 0.0348(13) Uani 1 1 d . . . . .
H27A H 0.868872 0.251440 0.021874 0.042 Uiso 1 1 calc R U . . .
C28 C 0.92230(16) 0.2592(4) 0.05589(15) 0.0337(12) Uani 1 1 d . . . . .
H28A H 0.927711 0.190020 0.054001 0.040 Uiso 1 1 calc R U . . .
C29 C 0.94914(16) 0.3231(4) 0.07782(15) 0.0303(12) Uani 1 1 d . . . . .
H29A H 0.972996 0.297016 0.091395 0.036 Uiso 1 1 calc R U . . .
C30 C 0.94220(14) 0.4248(4) 0.08058(13) 0.0254(11) Uani 1 1 d . . . . .
C31 C 0.83977(15) 0.4364(4) 0.01790(14) 0.0321(12) Uani 1 1 d . . . . .
H31A H 0.841606 0.510307 0.013749 0.038 Uiso 1 1 calc R U . . .
C32 C 0.81699(19) 0.4242(6) 0.0419(2) 0.0577(19) Uani 1 1 d . . . . .
H32A H 0.830425 0.453716 0.066012 0.087 Uiso 1 1 calc R U . . .
H32B H 0.812709 0.352252 0.044598 0.087 Uiso 1 1 calc R U . . .
H32C H 0.793286 0.458692 0.030350 0.087 Uiso 1 1 calc R U . . .
C33 C 0.8204(2) 0.3879(6) -0.0191(2) 0.070(2) Uani 1 1 d . . . . .
H33A H 0.835373 0.396675 -0.033986 0.104 Uiso 1 1 calc R U . . .
H33B H 0.796333 0.419918 -0.031352 0.104 Uiso 1 1 calc R U . . .
H33C H 0.817016 0.315739 -0.015894 0.104 Uiso 1 1 calc R U . . .
C34 C 0.97155(14) 0.4911(4) 0.10834(14) 0.0274(11) Uani 1 1 d . . . . .
H34A H 0.966021 0.562911 0.100358 0.033 Uiso 1 1 calc R U . . .
C35 C 0.96931(16) 0.4811(5) 0.14584(14) 0.0370(13) Uani 1 1 d . . . . .
H35A H 0.944296 0.497486 0.144083 0.055 Uiso 1 1 calc R U . . .
H35B H 0.986889 0.527588 0.162952 0.055 Uiso 1 1 calc R U . . .
H35C H 0.975306 0.411625 0.154643 0.055 Uiso 1 1 calc R U . . .
C36 C 1.01069(17) 0.4681(5) 0.11101(18) 0.0451(15) Uani 1 1 d . . . . .
H36A H 1.012480 0.479860 0.087211 0.068 Uiso 1 1 calc R U . . .
H36B H 1.016603 0.397394 0.118145 0.068 Uiso 1 1 calc R U . . .
H36C H 1.028103 0.512175 0.129381 0.068 Uiso 1 1 calc R U . . .
C37 C 0.80648(12) 0.5016(3) 0.17671(12) 0.0185(9) Uani 1 1 d . . . . .
C38 C 0.81929(12) 0.5908(3) 0.19612(12) 0.0186(9) Uani 1 1 d . . . . .
C39 C 0.81178(12) 0.5890(4) 0.22942(12) 0.0213(10) Uani 1 1 d . . . . .
C40 C 0.79454(13) 0.4942(4) 0.22929(13) 0.0228(10) Uani 1 1 d . . . . .
C41 C 0.79084(13) 0.4380(4) 0.19732(13) 0.0222(10) Uani 1 1 d . . . . .
C42 C 0.77599(14) 0.3424(4) 0.19408(15) 0.0297(11) Uani 1 1 d . . . . .
H42A H 0.773645 0.301102 0.173629 0.036 Uiso 1 1 calc R U . . .
C43 C 0.76422(15) 0.3067(4) 0.22209(16) 0.0358(13) Uani 1 1 d . . . . .
H43A H 0.754085 0.240706 0.219916 0.043 Uiso 1 1 calc R U . . .
C44 C 0.76696(15) 0.3636(4) 0.25191(16) 0.0353(13) Uani 1 1 d . . . . .
H44A H 0.758264 0.337427 0.269611 0.042 Uiso 1 1 calc R U . . .
C45 C 0.78283(13) 0.4623(4) 0.25660(14) 0.0270(11) Uani 1 1 d . . . . .
C46 C 0.78948(15) 0.5282(4) 0.28684(14) 0.0336(13) Uani 1 1 d . . . . .
H46A H 0.782340 0.509459 0.306476 0.040 Uiso 1 1 calc R U . . .
C47 C 0.80617(15) 0.6184(4) 0.28731(14) 0.0329(12) Uani 1 1 d . . . . .
H47A H 0.810259 0.661905 0.307590 0.039 Uiso 1 1 calc R U . . .
C48 C 0.81793(14) 0.6513(4) 0.25891(13) 0.0274(11) Uani 1 1 d . . . . .
H48A H 0.829719 0.714799 0.260438 0.033 Uiso 1 1 calc R U . . .
C49 C 0.80219(13) 0.3941(4) 0.12572(13) 0.0231(10) Uani 1 1 d . . . . .
C50 C 0.76545(15) 0.3743(4) 0.10342(15) 0.0344(13) Uani 1 1 d . . . . .
C51 C 0.75718(17) 0.2805(5) 0.08551(18) 0.0452(16) Uani 1 1 d . . . . .
H51A H 0.732365 0.265697 0.070402 0.054 Uiso 1 1 calc R U . . .
C52 C 0.78387(18) 0.2099(5) 0.08923(17) 0.0443(15) Uani 1 1 d . . . . .
H52A H 0.777532 0.147203 0.076746 0.053 Uiso 1 1 calc R U . . .
C53 C 0.81972(16) 0.2300(4) 0.11099(16) 0.0349(13) Uani 1 1 d . . . . .
H53A H 0.838139 0.180575 0.113670 0.042 Uiso 1 1 calc R U . . .
C54 C 0.82967(14) 0.3223(4) 0.12937(13) 0.0254(11) Uani 1 1 d . . . . .
C55 C 0.73572(17) 0.4518(5) 0.09836(18) 0.0473(16) Uani 1 1 d . . . . .
H55A H 0.744678 0.499448 0.119548 0.057 Uiso 1 1 calc R U . . .
C56 C 0.69969(18) 0.4073(6) 0.0969(2) 0.062(2) Uani 1 1 d . . . . .
H56A H 0.704450 0.358121 0.116679 0.093 Uiso 1 1 calc R U . . .
H56B H 0.687393 0.373585 0.073278 0.093 Uiso 1 1 calc R U . . .
H56C H 0.683821 0.461231 0.099667 0.093 Uiso 1 1 calc R U . . .
C57 C 0.7293(2) 0.5123(6) 0.0635(3) 0.071(2) Uani 1 1 d . . . . .
H57A H 0.752208 0.546316 0.065488 0.106 Uiso 1 1 calc R U . . .
H57B H 0.710031 0.562773 0.060265 0.106 Uiso 1 1 calc R U . . .
H57C H 0.721574 0.466600 0.042436 0.106 Uiso 1 1 calc R U . . .
C58 C 0.86937(14) 0.3403(4) 0.15448(14) 0.0263(11) Uani 1 1 d . . . . .
H58A H 0.873690 0.414850 0.155209 0.032 Uiso 1 1 calc R U . . .
C59 C 0.87497(16) 0.3075(5) 0.19316(15) 0.0379(13) Uani 1 1 d . . . . .
H59A H 0.899879 0.325832 0.209809 0.057 Uiso 1 1 calc R U . . .
H59B H 0.871821 0.234152 0.193691 0.057 Uiso 1 1 calc R U . . .
H59C H 0.856821 0.341191 0.200883 0.057 Uiso 1 1 calc R U . . .
C60 C 0.89733(15) 0.2918(4) 0.14183(15) 0.0335(12) Uani 1 1 d . . . . .
H60A H 0.892504 0.312121 0.116563 0.050 Uiso 1 1 calc R U . . .
H60B H 0.895513 0.218185 0.143038 0.050 Uiso 1 1 calc R U . . .
H60C H 0.922144 0.313476 0.157646 0.050 Uiso 1 1 calc R U . . .
C61 C 0.86472(13) 0.7251(4) 0.20547(12) 0.0203(10) Uani 1 1 d . . . . .
C62 C 0.89651(13) 0.6830(4) 0.23214(12) 0.0214(10) Uani 1 1 d . . . . .
C63 C 0.92362(15) 0.7476(4) 0.25493(14) 0.0322(12) Uani 1 1 d . . . . .
H63A H 0.944568 0.720099 0.273839 0.039 Uiso 1 1 calc R U . . .
C64 C 0.92037(17) 0.8511(5) 0.25033(15) 0.0386(14) Uani 1 1 d . . . . .
H64A H 0.939273 0.894237 0.265603 0.046 Uiso 1 1 calc R U . . .
C65 C 0.88937(17) 0.8916(4) 0.22331(15) 0.0363(13) Uani 1 1 d . . . . .
H65A H 0.887338 0.962724 0.220102 0.044 Uiso 1 1 calc R U . . .
C66 C 0.86133(14) 0.8301(4) 0.20090(13) 0.0253(11) Uani 1 1 d . . . . .
C67 C 0.90408(14) 0.5711(4) 0.23615(14) 0.0273(11) Uani 1 1 d . . . . .
H67A H 0.881373 0.535673 0.219657 0.033 Uiso 1 1 calc R U . . .
C68 C 0.93524(16) 0.5442(4) 0.22345(17) 0.0368(13) Uani 1 1 d . . . . .
H68A H 0.928107 0.562420 0.197633 0.055 Uiso 1 1 calc R U . . .
H68B H 0.940094 0.471520 0.226437 0.055 Uiso 1 1 calc R U . . .
H68C H 0.957542 0.581394 0.238133 0.055 Uiso 1 1 calc R U . . .
C69 C 0.91245(17) 0.5332(5) 0.27485(17) 0.0433(15) Uani 1 1 d . . . . .
H69A H 0.892374 0.552600 0.282656 0.065 Uiso 1 1 calc R U . . .
H69B H 0.935585 0.563155 0.291440 0.065 Uiso 1 1 calc R U . . .
H69C H 0.914782 0.459537 0.275379 0.065 Uiso 1 1 calc R U . . .
C70 C 0.82659(16) 0.8749(4) 0.17271(15) 0.0311(12) Uani 1 1 d . . . . .
H70A H 0.818562 0.829266 0.150928 0.037 Uiso 1 1 calc R U . . .
C71 C 0.79567(19) 0.8747(5) 0.18826(18) 0.0477(16) Uani 1 1 d . . . . .
H71A H 0.791903 0.805696 0.195161 0.072 Uiso 1 1 calc R U . . .
H71B H 0.772747 0.899700 0.169614 0.072 Uiso 1 1 calc R U . . .
H71C H 0.802785 0.918416 0.209840 0.072 Uiso 1 1 calc R U . . .
C72 C 0.8316(2) 0.9802(5) 0.15957(19) 0.0535(18) Uani 1 1 d . . . . .
H72A H 0.852489 0.979797 0.151615 0.080 Uiso 1 1 calc R U . . .
H72B H 0.836360 1.028581 0.179614 0.080 Uiso 1 1 calc R U . . .
H72C H 0.809164 0.999794 0.139041 0.080 Uiso 1 1 calc R U . . .
C73 C 0.79889(13) 0.6914(4) 0.06323(13) 0.0235(10) Uani 1 1 d . . . . .
C74 C 0.6383(2) 0.6547(6) 0.0433(2) 0.0567(18) Uani 1 1 d . . . . .
H74A H 0.612444 0.672023 0.037709 0.085 Uiso 1 1 calc R U . . .
H74B H 0.651733 0.654662 0.069844 0.085 Uiso 1 1 calc R U . . .
H74C H 0.639814 0.587568 0.033502 0.085 Uiso 1 1 calc R U . . .
C75 C 0.64689(18) 0.8278(5) 0.03524(19) 0.0494(17) Uani 1 1 d . . . . .
H75A H 0.624621 0.829031 0.041424 0.059 Uiso 1 1 calc R U . . .
H75B H 0.642225 0.870926 0.013467 0.059 Uiso 1 1 calc R U . . .
C76 C 0.67869(19) 0.8675(6) 0.06624(19) 0.0526(17) Uani 1 1 d . . . . .
H76A H 0.672917 0.935459 0.073124 0.063 Uiso 1 1 calc R U . . .
H76B H 0.684445 0.822466 0.087689 0.063 Uiso 1 1 calc R U . . .
C77 C 0.7424(2) 0.8983(8) 0.0843(2) 0.084(3) Uani 1 1 d . . . . .
H77A H 0.738661 0.960489 0.095921 0.125 Uiso 1 1 calc R U . . .
H77B H 0.762062 0.908798 0.074966 0.125 Uiso 1 1 calc R U . . .
H77C H 0.749295 0.843451 0.102236 0.125 Uiso 1 1 calc R U . . .
Na2 Na 0.61678(6) 0.61287(16) 0.15723(6) 0.0325(5) Uani 1 1 d . . . . .
O7 O 0.63614(10) 0.4548(3) 0.18270(11) 0.0363(9) Uani 1 1 d . . . . .
O8 O 0.67750(11) 0.5810(3) 0.15773(11) 0.0396(9) Uani 1 1 d . . . . .
O9 O 0.57941(12) 0.5460(4) 0.10092(12) 0.0508(12) Uani 1 1 d . . . . .
O10 O 0.55470(11) 0.5945(4) 0.15627(12) 0.0462(11) Uani 1 1 d . . . . .
O11 O 0.60995(12) 0.7876(3) 0.14914(11) 0.0448(10) Uani 1 1 d . . . . .
O12 O 0.64618(13) 0.6917(3) 0.21406(11) 0.0445(10) Uani 1 1 d . . . . .
C78 C 0.61117(19) 0.3729(5) 0.1798(2) 0.0531(17) Uani 1 1 d . . . . .
H78A H 0.622242 0.326307 0.200272 0.080 Uiso 1 1 calc R U . . .
H78B H 0.606177 0.337061 0.156683 0.080 Uiso 1 1 calc R U . . .
H78C H 0.588049 0.399580 0.180365 0.080 Uiso 1 1 calc R U . . .
C79 C 0.66905(17) 0.4196(5) 0.17998(19) 0.0456(15) Uani 1 1 d . . . . .
H79A H 0.663724 0.388876 0.155660 0.055 Uiso 1 1 calc R U . . .
H79B H 0.680622 0.367808 0.198915 0.055 Uiso 1 1 calc R U . . .
C80 C 0.69449(17) 0.5079(5) 0.18531(18) 0.0444(15) Uani 1 1 d . . . . .
H80A H 0.699952 0.537998 0.209755 0.053 Uiso 1 1 calc R U . . .
H80B H 0.718000 0.485331 0.183838 0.053 Uiso 1 1 calc R U . . .
C81 C 0.70251(19) 0.6611(5) 0.1602(2) 0.0530(17) Uani 1 1 d . . . . .
H81A H 0.722954 0.635778 0.154039 0.080 Uiso 1 1 calc R U . . .
H81B H 0.712137 0.687735 0.185246 0.080 Uiso 1 1 calc R U . . .
H81C H 0.689677 0.714938 0.143182 0.080 Uiso 1 1 calc R U . . .
C82 C 0.5937(2) 0.4768(6) 0.08133(19) 0.0551(18) Uani 1 1 d . . . . .
H82A H 0.579870 0.484138 0.054990 0.083 Uiso 1 1 calc R U . . .
H82B H 0.591272 0.407450 0.088775 0.083 Uiso 1 1 calc R U . . .
H82C H 0.619804 0.491720 0.086910 0.083 Uiso 1 1 calc R U . . .
C83 C 0.54354(19) 0.5165(7) 0.0994(2) 0.065(2) Uani 1 1 d . . . . .
H83A H 0.544996 0.449472 0.110979 0.078 Uiso 1 1 calc R U . . .
H83B H 0.526303 0.511501 0.073611 0.078 Uiso 1 1 calc R U . . .
C84 C 0.52998(18) 0.5915(7) 0.11866(19) 0.061(2) Uani 1 1 d . . . . .
H84A H 0.528760 0.658759 0.107324 0.073 Uiso 1 1 calc R U . . .
H84B H 0.504906 0.573000 0.117013 0.073 Uiso 1 1 calc R U . . .
C85 C 0.5422(2) 0.6580(6) 0.1779(2) 0.060(2) Uani 1 1 d . . . . .
H85A H 0.517122 0.638773 0.175022 0.091 Uiso 1 1 calc R U . . .
H85B H 0.542376 0.728275 0.170194 0.091 Uiso 1 1 calc R U . . .
H85C H 0.558578 0.651197 0.203683 0.091 Uiso 1 1 calc R U . . .
C86 C 0.6038(2) 0.8372(6) 0.11586(19) 0.0564(18) Uani 1 1 d . . . . .
H86A H 0.590156 0.899959 0.114894 0.085 Uiso 1 1 calc R U . . .
H86B H 0.589347 0.793421 0.095483 0.085 Uiso 1 1 calc R U . . .
H86C H 0.627452 0.852897 0.113994 0.085 Uiso 1 1 calc R U . . .
C87 C 0.63420(19) 0.8422(5) 0.17980(18) 0.0455(15) Uani 1 1 d . . . . .
H87A H 0.625465 0.912634 0.178937 0.055 Uiso 1 1 calc R U . . .
H87B H 0.659223 0.843650 0.179147 0.055 Uiso 1 1 calc R U . . .
C88 C 0.63542(17) 0.7925(5) 0.21433(16) 0.0393(14) Uani 1 1 d . . . . .
H88A H 0.653220 0.827910 0.235795 0.047 Uiso 1 1 calc R U . . .
H88B H 0.610814 0.795489 0.215943 0.047 Uiso 1 1 calc R U . . .
C89 C 0.6506(2) 0.6399(5) 0.24671(17) 0.0512(17) Uani 1 1 d . . . . .
H89A H 0.670459 0.671541 0.267204 0.077 Uiso 1 1 calc R U . . .
H89B H 0.656934 0.569226 0.244542 0.077 Uiso 1 1 calc R U . . .
H89C H 0.627603 0.642973 0.251060 0.077 Uiso 1 1 calc R U . . .
C1S C 0.9222(3) 0.6673(7) 0.3911(3) 0.054(3) Uani 0.739(7) 1 d . U P A 1
H1SA H 0.932726 0.655474 0.373340 0.065 Uiso 0.739(7) 1 calc R U P A 1
C2S C 0.9454(3) 0.7021(10) 0.4282(3) 0.053(3) Uani 0.739(7) 1 d . U P A 1
H2SA H 0.970905 0.715656 0.434566 0.064 Uiso 0.739(7) 1 calc R U P A 1
C3S C 0.9300(3) 0.7135(8) 0.4515(3) 0.061(3) Uani 0.739(7) 1 d . U P A 1
H3SA H 0.945139 0.731282 0.475830 0.074 Uiso 0.739(7) 1 calc R U P A 1
C4S C 0.8937(3) 0.7016(9) 0.4434(3) 0.065(3) Uani 0.739(7) 1 d . U P A 1
H4SA H 0.883837 0.715664 0.461499 0.078 Uiso 0.739(7) 1 calc R U P A 1
C5S C 0.8706(4) 0.6696(9) 0.4094(3) 0.069(3) Uani 0.739(7) 1 d . U P A 1
H5SA H 0.845151 0.659462 0.404284 0.082 Uiso 0.739(7) 1 calc R U P A 1
C6S C 0.8850(3) 0.6521(8) 0.3826(3) 0.063(3) Uani 0.739(7) 1 d . U P A 1
H6SA H 0.869468 0.630123 0.358927 0.075 Uiso 0.739(7) 1 calc R U P A 1
O1S' O 0.8281(5) 0.5871(13) 0.3834(5) 0.059(5) Uani 0.261(7) 1 d D U P A 2
O2S' O 0.9125(6) 0.7272(15) 0.4138(6) 0.072(7) Uani 0.261(7) 1 d D U P A 2
C1S' C 0.7905(5) 0.617(2) 0.3736(8) 0.063(8) Uani 0.261(7) 1 d D U P A 2
H1SB H 0.774683 0.556606 0.367312 0.094 Uiso 0.261(7) 1 calc R U P A 2
H1SC H 0.787585 0.651358 0.394312 0.094 Uiso 0.261(7) 1 calc R U P A 2
H1SD H 0.783314 0.662236 0.352517 0.094 Uiso 0.261(7) 1 calc R U P A 2
C2S' C 0.8509(6) 0.6750(15) 0.3925(8) 0.049(7) Uani 0.261(7) 1 d D U P A 2
H2SB H 0.846162 0.715031 0.411463 0.059 Uiso 0.261(7) 1 calc R U P A 2
H2SC H 0.845962 0.718017 0.370636 0.059 Uiso 0.261(7) 1 calc R U P A 2
C3S' C 0.8907(6) 0.6373(17) 0.4069(10) 0.066(9) Uani 0.261(7) 1 d D U P A 2
H3SB H 0.896297 0.597624 0.429583 0.079 Uiso 0.261(7) 1 calc R U P A 2
H3SC H 0.895337 0.594599 0.388420 0.079 Uiso 0.261(7) 1 calc R U P A 2
C4S' C 0.9473(7) 0.683(3) 0.4188(11) 0.058(11) Uani 0.261(7) 1 d D U P A 2
H4SB H 0.966050 0.735602 0.424012 0.087 Uiso 0.261(7) 1 calc R U P A 2
H4SC H 0.954237 0.635186 0.439370 0.087 Uiso 0.261(7) 1 calc R U P A 2
H4SD H 0.945476 0.646502 0.396535 0.087 Uiso 0.261(7) 1 calc R U P A 2
C7S C 0.51812(19) 0.5536(5) 0.26163(17) 0.0478(16) Uani 1 1 d . . . . .
H7SA H 0.530697 0.491429 0.269568 0.057 Uiso 1 1 calc R U . . .
C8S C 0.53625(17) 0.6429(5) 0.27345(16) 0.0451(15) Uani 1 1 d . . . . .
H8SA H 0.561353 0.642986 0.289659 0.054 Uiso 1 1 calc R U . . .
C9S C 0.51786(18) 0.7330(5) 0.26167(19) 0.0497(16) Uani 1 1 d . . . . .
H9SA H 0.530284 0.795168 0.269969 0.060 Uiso 1 1 calc R U . . .
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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O1 Ga1 N1 125.58(16) . . ?
O1 Ga1 N2 118.92(16) . . ?
N1 Ga1 N2 90.37(16) . . ?
O1 Ga1 O2 107.58(14) . . ?
N1 Ga1 O2 104.28(16) . . ?
N2 Ga1 O2 108.07(16) . . ?
O1 Ga2 O3 105.92(14) . . ?
O1 Ga2 N4 119.46(16) . . ?
O3 Ga2 N4 109.44(15) . . ?
O1 Ga2 N3 122.73(16) . . ?
O3 Ga2 N3 108.12(16) . . ?
N4 Ga2 N3 90.11(16) . . ?
O4 Na1 O4 80.68(14) . 7_665 ?
O4 Na1 O6 93.22(17) . . ?
O4 Na1 O6 131.1(2) 7_665 . ?
O4 Na1 O2 134.08(14) . 7_665 ?
O4 Na1 O2 53.52(12) 7_665 7_665 ?
O6 Na1 O2 113.22(17) . 7_665 ?
O4 Na1 O5 129.27(17) . . ?
O4 Na1 O5 146.32(18) 7_665 . ?
O6 Na1 O5 69.62(18) . . ?
O2 Na1 O5 95.79(16) 7_665 . ?
C1 N1 C13 118.3(4) . . ?
C1 N1 Ga1 105.9(3) . . ?
C13 N1 Ga1 133.8(3) . . ?
C2 N2 C25 118.5(4) . . ?
C2 N2 Ga1 105.6(3) . . ?
C25 N2 Ga1 132.3(3) . . ?
C37 N3 C49 119.5(4) . . ?
C37 N3 Ga2 107.0(3) . . ?
C49 N3 Ga2 133.4(3) . . ?
C38 N4 C61 120.0(4) . . ?
C38 N4 Ga2 106.3(3) . . ?
C61 N4 Ga2 124.9(3) . . ?
Ga1 O1 Ga2 119.80(18) . . ?
C73 O2 Ga1 129.1(3) . . ?
C73 O2 Na1 88.6(3) . 7_665 ?
Ga1 O2 Na1 140.68(17) . 7_665 ?
C73 O3 Ga2 131.1(3) . . ?
C73 O4 Na1 161.3(3) . . ?
C73 O4 Na1 99.4(3) . 7_665 ?
Na1 O4 Na1 99.32(14) . 7_665 ?
C74 O5 C75 112.0(5) . . ?
C74 O5 Na1 143.7(4) . . ?
C75 O5 Na1 98.8(4) . . ?
C77 O6 C76 112.3(6) . . ?
C77 O6 Na1 121.3(5) . . ?
C76 O6 Na1 116.7(4) . . ?
C2 C1 N1 118.7(4) . . ?
C2 C1 C5 109.2(4) . . ?
N1 C1 C5 131.7(4) . . ?
C1 C2 N2 119.2(4) . . ?
C1 C2 C3 109.7(4) . . ?
N2 C2 C3 130.6(4) . . ?
C12 C3 C4 118.3(4) . . ?
C12 C3 C2 136.8(4) . . ?
C4 C3 C2 104.9(4) . . ?
C9 C4 C3 123.8(5) . . ?
C9 C4 C5 125.3(5) . . ?
C3 C4 C5 110.7(4) . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C1 136.7(5) . . ?
C4 C5 C1 105.4(4) . . ?
C5 C6 C7 118.7(5) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C8 C7 C6 122.3(6) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C7 C8 C9 120.3(5) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C4 C9 C8 115.7(5) . . ?
C4 C9 C10 117.6(5) . . ?
C8 C9 C10 126.8(5) . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 123.4(5) . . ?
C10 C11 H11A 118.3 . . ?
C12 C11 H11A 118.3 . . ?
C3 C12 C11 118.1(5) . . ?
C3 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
C14 C13 C18 120.0(4) . . ?
C14 C13 N1 120.1(4) . . ?
C18 C13 N1 119.8(4) . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 C19 121.8(5) . . ?
C15 C14 C19 118.9(4) . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C13 118.9(5) . . ?
C17 C18 C22 120.4(5) . . ?
C13 C18 C22 120.8(4) . . ?
C21 C19 C20 111.0(4) . . ?
C21 C19 C14 110.5(4) . . ?
C20 C19 C14 112.1(4) . . ?
C21 C19 H19A 107.7 . . ?
C20 C19 H19A 107.7 . . ?
C14 C19 H19A 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 111.7(5) . . ?
C23 C22 C24 110.0(6) . . ?
C18 C22 C24 110.0(5) . . ?
C23 C22 H22A 108.4 . . ?
C18 C22 H22A 108.4 . . ?
C24 C22 H22A 108.4 . . ?
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 . . ?
C30 C25 C26 120.4(4) . . ?
C30 C25 N2 120.6(4) . . ?
C26 C25 N2 118.9(4) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 C31 120.9(5) . . ?
C25 C26 C31 120.9(4) . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C28 C29 C30 121.5(5) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C29 C30 C25 118.7(5) . . ?
C29 C30 C34 119.8(5) . . ?
C25 C30 C34 121.3(4) . . ?
C33 C31 C26 113.9(5) . . ?
C33 C31 C32 110.8(6) . . ?
C26 C31 C32 109.7(5) . . ?
C33 C31 H31A 107.4 . . ?
C26 C31 H31A 107.4 . . ?
C32 C31 H31A 107.4 . . ?
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 . . ?
C35 C34 C36 109.8(5) . . ?
C35 C34 C30 110.1(4) . . ?
C36 C34 C30 113.5(4) . . ?
C35 C34 H34A 107.7 . . ?
C36 C34 H34A 107.7 . . ?
C30 C34 H34A 107.7 . . ?
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 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 . . ?
N3 C37 C38 118.1(4) . . ?
N3 C37 C41 133.0(4) . . ?
C38 C37 C41 108.9(4) . . ?
C37 C38 N4 118.5(4) . . ?
C37 C38 C39 109.3(4) . . ?
N4 C38 C39 132.2(4) . . ?
C48 C39 C40 117.7(4) . . ?
C48 C39 C38 136.7(5) . . ?
C40 C39 C38 105.5(4) . . ?
C45 C40 C41 125.2(5) . . ?
C45 C40 C39 124.1(5) . . ?
C41 C40 C39 110.8(4) . . ?
C42 C41 C40 117.5(4) . . ?
C42 C41 C37 136.9(5) . . ?
C40 C41 C37 105.5(4) . . ?
C41 C42 C43 118.7(5) . . ?
C41 C42 H42A 120.7 . . ?
C43 C42 H42A 120.7 . . ?
C44 C43 C42 122.6(5) . . ?
C44 C43 H43A 118.7 . . ?
C42 C43 H43A 118.7 . . ?
C43 C44 C45 120.4(5) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C40 C45 C46 117.1(5) . . ?
C40 C45 C44 115.7(5) . . ?
C46 C45 C44 127.2(5) . . ?
C47 C46 C45 119.1(5) . . ?
C47 C46 H46A 120.4 . . ?
C45 C46 H46A 120.4 . . ?
C46 C47 C48 123.6(5) . . ?
C46 C47 H47A 118.2 . . ?
C48 C47 H47A 118.2 . . ?
C39 C48 C47 118.4(5) . . ?
C39 C48 H48A 120.8 . . ?
C47 C48 H48A 120.8 . . ?
C50 C49 C54 120.3(5) . . ?
C50 C49 N3 120.1(4) . . ?
C54 C49 N3 119.5(4) . . ?
C49 C50 C51 118.0(5) . . ?
C49 C50 C55 121.0(5) . . ?
C51 C50 C55 121.0(5) . . ?
C52 C51 C50 121.9(5) . . ?
C52 C51 H51A 119.1 . . ?
C50 C51 H51A 119.1 . . ?
C51 C52 C53 119.8(5) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C52 C53 C54 121.0(5) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
C53 C54 C49 119.0(5) . . ?
C53 C54 C58 119.6(5) . . ?
C49 C54 C58 121.3(4) . . ?
C50 C55 C56 113.8(6) . . ?
C50 C55 C57 109.5(6) . . ?
C56 C55 C57 109.5(6) . . ?
C50 C55 H55A 108.0 . . ?
C56 C55 H55A 108.0 . . ?
C57 C55 H55A 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C54 114.2(4) . . ?
C60 C58 C59 111.2(4) . . ?
C54 C58 C59 109.7(4) . . ?
C60 C58 H58A 107.1 . . ?
C54 C58 H58A 107.1 . . ?
C59 C58 H58A 107.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 120.3(4) . . ?
C66 C61 N4 118.9(4) . . ?
C62 C61 N4 120.8(4) . . ?
C63 C62 C61 118.8(5) . . ?
C63 C62 C67 117.6(4) . . ?
C61 C62 C67 123.5(4) . . ?
C64 C63 C62 120.9(5) . . ?
C64 C63 H63A 119.6 . . ?
C62 C63 H63A 119.6 . . ?
C63 C64 C65 119.7(5) . . ?
C63 C64 H64A 120.2 . . ?
C65 C64 H64A 120.2 . . ?
C66 C65 C64 121.1(5) . . ?
C66 C65 H65A 119.4 . . ?
C64 C65 H65A 119.4 . . ?
C65 C66 C61 119.1(5) . . ?
C65 C66 C70 121.0(5) . . ?
C61 C66 C70 119.8(4) . . ?
C62 C67 C69 112.9(5) . . ?
C62 C67 C68 110.2(4) . . ?
C69 C67 C68 110.8(5) . . ?
C62 C67 H67A 107.6 . . ?
C69 C67 H67A 107.6 . . ?
C68 C67 H67A 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 114.3(5) . . ?
C66 C70 C71 109.1(4) . . ?
C72 C70 C71 110.8(5) . . ?
C66 C70 H70A 107.4 . . ?
C72 C70 H70A 107.4 . . ?
C71 C70 H70A 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O4 C73 O3 121.0(4) . . ?
O4 C73 O2 118.3(4) . . ?
O3 C73 O2 120.6(4) . . ?
O4 C73 Na1 54.9(3) . 7_665 ?
O3 C73 Na1 173.5(4) . 7_665 ?
O2 C73 Na1 63.6(2) . 7_665 ?
O5 C74 H74A 109.5 . . ?
O5 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O5 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O5 C75 C76 110.1(6) . . ?
O5 C75 Na1 54.3(3) . . ?
C76 C75 Na1 81.5(4) . . ?
O5 C75 H75A 109.6 . . ?
C76 C75 H75A 109.6 . . ?
Na1 C75 H75A 163.7 . . ?
O5 C75 H75B 109.6 . . ?
C76 C75 H75B 109.6 . . ?
Na1 C75 H75B 77.8 . . ?
H75A C75 H75B 108.2 . . ?
O6 C76 C75 108.1(5) . . ?
O6 C76 H76A 110.1 . . ?
C75 C76 H76A 110.1 . . ?
O6 C76 H76B 110.1 . . ?
C75 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
O6 C77 H77A 109.5 . . ?
O6 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O6 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O7 Na2 O9 93.20(17) . . ?
O7 Na2 O11 162.43(17) . . ?
O9 Na2 O11 104.34(18) . . ?
O7 Na2 O12 91.40(16) . . ?
O9 Na2 O12 171.24(19) . . ?
O11 Na2 O12 71.33(16) . . ?
O7 Na2 O8 71.20(14) . . ?
O9 Na2 O8 101.87(17) . . ?
O11 Na2 O8 103.68(17) . . ?
O12 Na2 O8 86.66(16) . . ?
O7 Na2 O10 94.50(16) . . ?
O9 Na2 O10 71.37(16) . . ?
O11 Na2 O10 91.98(17) . . ?
O12 Na2 O10 100.85(17) . . ?
O8 Na2 O10 164.15(18) . . ?
C79 O7 C78 111.0(5) . . ?
C79 O7 Na2 115.1(3) . . ?
C78 O7 Na2 123.0(4) . . ?
C80 O8 C81 110.1(5) . . ?
C80 O8 Na2 107.6(3) . . ?
C81 O8 Na2 121.5(4) . . ?
C83 O9 C82 112.1(6) . . ?
C83 O9 Na2 113.4(4) . . ?
C82 O9 Na2 121.5(4) . . ?
C85 O10 C84 113.0(6) . . ?
C85 O10 Na2 120.2(4) . . ?
C84 O10 Na2 107.5(4) . . ?
C86 O11 C87 112.5(5) . . ?
C86 O11 Na2 124.1(4) . . ?
C87 O11 Na2 112.4(4) . . ?
C88 O12 C89 113.0(5) . . ?
C88 O12 Na2 113.0(3) . . ?
C89 O12 Na2 120.3(4) . . ?
O7 C78 H78A 109.5 . . ?
O7 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O7 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O7 C79 C80 108.0(5) . . ?
O7 C79 H79A 110.1 . . ?
C80 C79 H79A 110.1 . . ?
O7 C79 H79B 110.1 . . ?
C80 C79 H79B 110.1 . . ?
H79A C79 H79B 108.4 . . ?
O8 C80 C79 109.2(5) . . ?
O8 C80 H80A 109.8 . . ?
C79 C80 H80A 109.8 . . ?
O8 C80 H80B 109.8 . . ?
C79 C80 H80B 109.8 . . ?
H80A C80 H80B 108.3 . . ?
O8 C81 H81A 109.5 . . ?
O8 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O8 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O9 C82 H82A 109.5 . . ?
O9 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O9 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O9 C83 C84 109.4(6) . . ?
O9 C83 H83A 109.8 . . ?
C84 C83 H83A 109.8 . . ?
O9 C83 H83B 109.8 . . ?
C84 C83 H83B 109.8 . . ?
H83A C83 H83B 108.2 . . ?
O10 C84 C83 108.6(6) . . ?
O10 C84 H84A 110.0 . . ?
C83 C84 H84A 110.0 . . ?
O10 C84 H84B 110.0 . . ?
C83 C84 H84B 110.0 . . ?
H84A C84 H84B 108.3 . . ?
O10 C85 H85A 109.5 . . ?
O10 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O10 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O11 C86 H86A 109.5 . . ?
O11 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O11 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O11 C87 C88 109.4(5) . . ?
O11 C87 H87A 109.8 . . ?
C88 C87 H87A 109.8 . . ?
O11 C87 H87B 109.8 . . ?
C88 C87 H87B 109.8 . . ?
H87A C87 H87B 108.2 . . ?
O12 C88 C87 108.6(5) . . ?
O12 C88 H88A 110.0 . . ?
C87 C88 H88A 110.0 . . ?
O12 C88 H88B 110.0 . . ?
C87 C88 H88B 110.0 . . ?
H88A C88 H88B 108.3 . . ?
O12 C89 H89A 109.5 . . ?
O12 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O12 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C6S C1S C2S 119.1(10) . . ?
C6S C1S H1SA 120.5 . . ?
C2S C1S H1SA 120.5 . . ?
C3S C2S C1S 117.8(11) . . ?
C3S C2S H2SA 121.1 . . ?
C1S C2S H2SA 121.1 . . ?
C2S C3S C4S 123.8(12) . . ?
C2S C3S H3SA 118.1 . . ?
C4S C3S H3SA 118.1 . . ?
C3S C4S C5S 121.2(11) . . ?
C3S C4S H4SA 119.4 . . ?
C5S C4S H4SA 119.4 . . ?
C4S C5S C6S 119.2(12) . . ?
C4S C5S H5SA 120.4 . . ?
C6S C5S H5SA 120.4 . . ?
C1S C6S C5S 118.9(11) . . ?
C1S C6S H6SA 120.6 . . ?
C5S C6S H6SA 120.6 . . ?
C2S' O1S' C1S' 109(2) . . ?
C4S' O2S' C3S' 99(2) . . ?
O1S' C1S' H1SB 109.5 . . ?
O1S' C1S' H1SC 109.5 . . ?
H1SB C1S' H1SC 109.5 . . ?
O1S' C1S' H1SD 109.5 . . ?
H1SB C1S' H1SD 109.5 . . ?
H1SC C1S' H1SD 109.5 . . ?
O1S' C2S' C3S' 106.3(16) . . ?
O1S' C2S' H2SB 110.5 . . ?
C3S' C2S' H2SB 110.5 . . ?
O1S' C2S' H2SC 110.5 . . ?
C3S' C2S' H2SC 110.5 . . ?
H2SB C2S' H2SC 108.7 . . ?
O2S' C3S' C2S' 104.5(17) . . ?
O2S' C3S' H3SB 110.8 . . ?
C2S' C3S' H3SB 110.8 . . ?
O2S' C3S' H3SC 110.8 . . ?
C2S' C3S' H3SC 110.8 . . ?
H3SB C3S' H3SC 108.9 . . ?
O2S' C4S' H4SB 109.5 . . ?
O2S' C4S' H4SC 109.5 . . ?
H4SB C4S' H4SC 109.5 . . ?
O2S' C4S' H4SD 109.5 . . ?
H4SB C4S' H4SD 109.5 . . ?
H4SC C4S' H4SD 109.5 . . ?
C8S C7S C7S 120.1(4) . 2_655 ?
C8S C7S H7SA 119.9 . . ?
C7S C7S H7SA 119.9 2_655 . ?
C7S C8S C9S 119.6(6) . . ?
C7S C8S H8SA 120.2 . . ?
C9S C8S H8SA 120.2 . . ?
C9S C9S C8S 120.2(4) 2_655 . ?
C9S C9S H9SA 119.9 2_655 . ?
C8S C9S H9SA 119.9 . . ?
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 1.775(3) . ?
Ga1 N1 1.912(4) . ?
Ga1 N2 1.913(4) . ?
Ga1 O2 1.920(3) . ?
Ga2 O1 1.787(3) . ?
Ga2 O3 1.906(3) . ?
Ga2 N4 1.912(4) . ?
Ga2 N3 1.918(4) . ?
Na1 O4 2.270(4) . ?
Na1 O4 2.335(4) 7_665 ?
Na1 O6 2.346(5) . ?
Na1 O2 2.525(4) 7_665 ?
Na1 O5 2.569(5) . ?
N1 C1 1.391(6) . ?
N1 C13 1.421(6) . ?
N2 C2 1.392(6) . ?
N2 C25 1.425(6) . ?
N3 C37 1.379(6) . ?
N3 C49 1.422(6) . ?
N4 C38 1.398(6) . ?
N4 C61 1.424(6) . ?
O2 C73 1.315(6) . ?
O3 C73 1.299(6) . ?
O4 C73 1.241(6) . ?
O5 C74 1.408(8) . ?
O5 C75 1.432(8) . ?
O6 C77 1.403(9) . ?
O6 C76 1.435(8) . ?
C1 C2 1.366(6) . ?
C1 C5 1.459(6) . ?
C2 C3 1.470(6) . ?
C3 C12 1.369(7) . ?
C3 C4 1.419(7) . ?
C4 C9 1.372(7) . ?
C4 C5 1.427(7) . ?
C5 C6 1.356(7) . ?
C6 C7 1.425(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.414(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.422(8) . ?
C10 C11 1.360(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.428(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(7) . ?
C13 C18 1.404(7) . ?
C14 C15 1.407(7) . ?
C14 C19 1.530(7) . ?
C15 C16 1.358(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(7) . ?
C17 H17A 0.9500 . ?
C18 C22 1.525(7) . ?
C19 C21 1.524(8) . ?
C19 C20 1.529(7) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.512(9) . ?
C22 C24 1.529(10) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.398(7) . ?
C25 C26 1.412(7) . ?
C26 C27 1.389(7) . ?
C26 C31 1.529(7) . ?
C27 C28 1.378(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.373(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(7) . ?
C29 H29A 0.9500 . ?
C30 C34 1.531(7) . ?
C31 C33 1.511(8) . ?
C31 C32 1.533(9) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.521(7) . ?
C34 C36 1.527(8) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.394(6) . ?
C37 C41 1.456(6) . ?
C38 C39 1.451(6) . ?
C39 C48 1.372(7) . ?
C39 C40 1.425(7) . ?
C40 C45 1.386(7) . ?
C40 C41 1.424(7) . ?
C41 C42 1.380(7) . ?
C42 C43 1.428(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.368(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.429(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.422(8) . ?
C46 C47 1.358(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.430(7) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.400(7) . ?
C49 C54 1.402(7) . ?
C50 C51 1.406(8) . ?
C50 C55 1.508(8) . ?
C51 C52 1.368(9) . ?
C51 H51A 0.9500 . ?
C52 C53 1.369(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.400(7) . ?
C53 H53A 0.9500 . ?
C54 C58 1.516(7) . ?
C55 C56 1.510(9) . ?
C55 C57 1.529(11) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.507(7) . ?
C58 C59 1.522(7) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.402(7) . ?
C61 C62 1.409(7) . ?
C62 C63 1.397(7) . ?
C62 C67 1.507(7) . ?
C63 C64 1.382(8) . ?
C63 H63A 0.9500 . ?
C64 C65 1.388(9) . ?
C64 H64A 0.9500 . ?
C65 C66 1.386(7) . ?
C65 H65A 0.9500 . ?
C66 C70 1.517(7) . ?
C67 C69 1.522(8) . ?
C67 C68 1.525(7) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.526(8) . ?
C70 C71 1.549(8) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.476(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
Na2 O7 2.323(4) . ?
Na2 O9 2.328(5) . ?
Na2 O11 2.338(5) . ?
Na2 O12 2.346(5) . ?
Na2 O8 2.407(4) . ?
Na2 O10 2.429(5) . ?
O7 C79 1.412(7) . ?
O7 C78 1.435(7) . ?
O8 C80 1.421(7) . ?
O8 C81 1.421(7) . ?
O9 C83 1.437(8) . ?
O9 C82 1.442(8) . ?
O10 C85 1.411(8) . ?
O10 C84 1.436(8) . ?
O11 C86 1.406(7) . ?
O11 C87 1.423(7) . ?
O12 C88 1.401(7) . ?
O12 C89 1.411(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.499(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.466(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.498(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C1S C6S 1.383(14) . ?
C1S C2S 1.475(16) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.284(16) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.344(15) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.371(16) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.390(16) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
O1S' C2S' 1.429(5) . ?
O1S' C1S' 1.430(5) . ?
O2S' C4S' 1.427(5) . ?
O2S' C3S' 1.430(5) . ?
C1S' H1SB 0.9800 . ?
C1S' H1SC 0.9800 . ?
C1S' H1SD 0.9800 . ?
C2S' C3S' 1.529(5) . ?
C2S' H2SB 0.9900 . ?
C2S' H2SC 0.9900 . ?
C3S' H3SB 0.9900 . ?
C3S' H3SC 0.9900 . ?
C4S' H4SB 0.9800 . ?
C4S' H4SC 0.9800 . ?
C4S' H4SD 0.9800 . ?
C7S C8S 1.369(9) . ?
C7S C7S 1.370(14) 2_655 ?
C7S H7SA 0.9500 . ?
C8S C9S 1.381(9) . ?
C8S H8SA 0.9500 . ?
C9S C9S 1.355(13) 2_655 ?
C9S H9SA 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ga1 O1 Ga2 114.2(2) . . . . ?
N2 Ga1 O1 Ga2 -132.0(2) . . . . ?
O2 Ga1 O1 Ga2 -8.8(2) . . . . ?
O3 Ga2 O1 Ga1 -6.7(2) . . . . ?
N4 Ga2 O1 Ga1 -130.7(2) . . . . ?
N3 Ga2 O1 Ga1 117.9(2) . . . . ?
C13 N1 C1 C2 162.7(4) . . . . ?
Ga1 N1 C1 C2 -3.2(5) . . . . ?
C13 N1 C1 C5 -24.9(7) . . . . ?
Ga1 N1 C1 C5 169.1(4) . . . . ?
N1 C1 C2 N2 0.1(7) . . . . ?
C5 C1 C2 N2 -173.8(4) . . . . ?
N1 C1 C2 C3 173.3(4) . . . . ?
C5 C1 C2 C3 -0.7(5) . . . . ?
C25 N2 C2 C1 -158.2(4) . . . . ?
Ga1 N2 C2 C1 3.0(5) . . . . ?
C25 N2 C2 C3 30.3(7) . . . . ?
Ga1 N2 C2 C3 -168.5(4) . . . . ?
C1 C2 C3 C12 -176.6(6) . . . . ?
N2 C2 C3 C12 -4.4(9) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
N2 C2 C3 C4 172.7(5) . . . . ?
C12 C3 C4 C9 1.0(8) . . . . ?
C2 C3 C4 C9 -176.7(5) . . . . ?
C12 C3 C4 C5 177.5(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C9 C4 C5 C6 -1.2(8) . . . . ?
C3 C4 C5 C6 -177.6(5) . . . . ?
C9 C4 C5 C1 176.3(5) . . . . ?
C3 C4 C5 C1 -0.2(5) . . . . ?
C2 C1 C5 C6 177.2(6) . . . . ?
N1 C1 C5 C6 4.3(10) . . . . ?
C2 C1 C5 C4 0.5(5) . . . . ?
N1 C1 C5 C4 -172.4(5) . . . . ?
C4 C5 C6 C7 1.7(9) . . . . ?
C1 C5 C6 C7 -174.8(6) . . . . ?
C5 C6 C7 C8 -1.7(11) . . . . ?
C6 C7 C8 C9 1.1(12) . . . . ?
C3 C4 C9 C8 176.5(5) . . . . ?
C5 C4 C9 C8 0.5(8) . . . . ?
C3 C4 C9 C10 -1.7(8) . . . . ?
C5 C4 C9 C10 -177.7(5) . . . . ?
C7 C8 C9 C4 -0.5(10) . . . . ?
C7 C8 C9 C10 177.6(7) . . . . ?
C4 C9 C10 C11 1.4(9) . . . . ?
C8 C9 C10 C11 -176.7(7) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C4 C3 C12 C11 0.0(7) . . . . ?
C2 C3 C12 C11 176.9(5) . . . . ?
C10 C11 C12 C3 -0.3(8) . . . . ?
C1 N1 C13 C14 -78.0(6) . . . . ?
Ga1 N1 C13 C14 83.2(6) . . . . ?
C1 N1 C13 C18 99.1(5) . . . . ?
Ga1 N1 C13 C18 -99.7(5) . . . . ?
C18 C13 C14 C15 -1.4(7) . . . . ?
N1 C13 C14 C15 175.7(4) . . . . ?
C18 C13 C14 C19 176.8(5) . . . . ?
N1 C13 C14 C19 -6.1(7) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C19 C14 C15 C16 -177.0(5) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 C13 -0.2(8) . . . . ?
C16 C17 C18 C22 -179.3(5) . . . . ?
C14 C13 C18 C17 0.8(7) . . . . ?
N1 C13 C18 C17 -176.2(4) . . . . ?
C14 C13 C18 C22 179.9(5) . . . . ?
N1 C13 C18 C22 2.8(7) . . . . ?
C13 C14 C19 C21 110.4(5) . . . . ?
C15 C14 C19 C21 -71.4(6) . . . . ?
C13 C14 C19 C20 -125.2(5) . . . . ?
C15 C14 C19 C20 53.0(7) . . . . ?
C17 C18 C22 C23 43.0(8) . . . . ?
C13 C18 C22 C23 -136.0(6) . . . . ?
C17 C18 C22 C24 -79.4(7) . . . . ?
C13 C18 C22 C24 101.5(6) . . . . ?
C2 N2 C25 C30 57.7(6) . . . . ?
Ga1 N2 C25 C30 -97.5(5) . . . . ?
C2 N2 C25 C26 -120.3(5) . . . . ?
Ga1 N2 C25 C26 84.5(5) . . . . ?
C30 C25 C26 C27 -3.6(7) . . . . ?
N2 C25 C26 C27 174.4(4) . . . . ?
C30 C25 C26 C31 175.5(4) . . . . ?
N2 C25 C26 C31 -6.4(7) . . . . ?
C25 C26 C27 C28 1.2(8) . . . . ?
C31 C26 C27 C28 -177.9(5) . . . . ?
C26 C27 C28 C29 1.1(8) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C29 C30 C25 -1.2(7) . . . . ?
C28 C29 C30 C34 173.5(5) . . . . ?
C26 C25 C30 C29 3.6(7) . . . . ?
N2 C25 C30 C29 -174.4(4) . . . . ?
C26 C25 C30 C34 -171.0(4) . . . . ?
N2 C25 C30 C34 11.0(7) . . . . ?
C27 C26 C31 C33 -37.5(8) . . . . ?
C25 C26 C31 C33 143.4(6) . . . . ?
C27 C26 C31 C32 87.3(6) . . . . ?
C25 C26 C31 C32 -91.8(6) . . . . ?
C29 C30 C34 C35 -83.3(6) . . . . ?
C25 C30 C34 C35 91.2(6) . . . . ?
C29 C30 C34 C36 40.2(7) . . . . ?
C25 C30 C34 C36 -145.2(5) . . . . ?
C49 N3 C37 C38 174.4(4) . . . . ?
Ga2 N3 C37 C38 -1.8(5) . . . . ?
C49 N3 C37 C41 -2.0(7) . . . . ?
Ga2 N3 C37 C41 -178.2(4) . . . . ?
N3 C37 C38 N4 1.1(6) . . . . ?
C41 C37 C38 N4 178.4(4) . . . . ?
N3 C37 C38 C39 -178.4(4) . . . . ?
C41 C37 C38 C39 -1.2(5) . . . . ?
C61 N4 C38 C37 -148.7(4) . . . . ?
Ga2 N4 C38 C37 0.2(5) . . . . ?
C61 N4 C38 C39 30.7(7) . . . . ?
Ga2 N4 C38 C39 179.6(4) . . . . ?
C37 C38 C39 C48 178.8(6) . . . . ?
N4 C38 C39 C48 -0.6(10) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
N4 C38 C39 C40 -178.4(5) . . . . ?
C48 C39 C40 C45 1.7(7) . . . . ?
C38 C39 C40 C45 180.0(4) . . . . ?
C48 C39 C40 C41 -178.8(4) . . . . ?
C38 C39 C40 C41 -0.5(5) . . . . ?
C45 C40 C41 C42 -3.2(7) . . . . ?
C39 C40 C41 C42 177.3(4) . . . . ?
C45 C40 C41 C37 179.3(5) . . . . ?
C39 C40 C41 C37 -0.2(5) . . . . ?
N3 C37 C41 C42 0.7(10) . . . . ?
C38 C37 C41 C42 -175.9(6) . . . . ?
N3 C37 C41 C40 177.5(5) . . . . ?
C38 C37 C41 C40 0.8(5) . . . . ?
C40 C41 C42 C43 1.9(7) . . . . ?
C37 C41 C42 C43 178.4(5) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C42 C43 C44 C45 -1.4(8) . . . . ?
C41 C40 C45 C46 179.0(5) . . . . ?
C39 C40 C45 C46 -1.6(7) . . . . ?
C41 C40 C45 C44 2.0(7) . . . . ?
C39 C40 C45 C44 -178.6(5) . . . . ?
C43 C44 C45 C40 0.3(8) . . . . ?
C43 C44 C45 C46 -176.3(5) . . . . ?
C40 C45 C46 C47 1.0(7) . . . . ?
C44 C45 C46 C47 177.5(5) . . . . ?
C45 C46 C47 C48 -0.5(8) . . . . ?
C40 C39 C48 C47 -1.1(7) . . . . ?
C38 C39 C48 C47 -178.7(5) . . . . ?
C46 C47 C48 C39 0.6(8) . . . . ?
C37 N3 C49 C50 80.7(6) . . . . ?
Ga2 N3 C49 C50 -104.2(5) . . . . ?
C37 N3 C49 C54 -100.0(5) . . . . ?
Ga2 N3 C49 C54 75.0(6) . . . . ?
C54 C49 C50 C51 0.9(8) . . . . ?
N3 C49 C50 C51 -179.9(5) . . . . ?
C54 C49 C50 C55 -178.3(5) . . . . ?
N3 C49 C50 C55 0.9(8) . . . . ?
C49 C50 C51 C52 -0.4(10) . . . . ?
C55 C50 C51 C52 178.8(6) . . . . ?
C50 C51 C52 C53 0.2(11) . . . . ?
C51 C52 C53 C54 -0.6(10) . . . . ?
C52 C53 C54 C49 1.1(8) . . . . ?
C52 C53 C54 C58 177.5(5) . . . . ?
C50 C49 C54 C53 -1.3(7) . . . . ?
N3 C49 C54 C53 179.5(5) . . . . ?
C50 C49 C54 C58 -177.6(5) . . . . ?
N3 C49 C54 C58 3.2(7) . . . . ?
C49 C50 C55 C56 -141.6(6) . . . . ?
C51 C50 C55 C56 39.3(9) . . . . ?
C49 C50 C55 C57 95.5(7) . . . . ?
C51 C50 C55 C57 -83.6(8) . . . . ?
C53 C54 C58 C60 34.8(7) . . . . ?
C49 C54 C58 C60 -148.9(5) . . . . ?
C53 C54 C58 C59 -90.7(6) . . . . ?
C49 C54 C58 C59 85.6(6) . . . . ?
C38 N4 C61 C66 -125.9(5) . . . . ?
Ga2 N4 C61 C66 91.2(5) . . . . ?
C38 N4 C61 C62 57.0(6) . . . . ?
Ga2 N4 C61 C62 -85.9(5) . . . . ?
C66 C61 C62 C63 2.9(7) . . . . ?
N4 C61 C62 C63 180.0(4) . . . . ?
C66 C61 C62 C67 -173.4(4) . . . . ?
N4 C61 C62 C67 3.7(7) . . . . ?
C61 C62 C63 C64 -3.2(8) . . . . ?
C67 C62 C63 C64 173.3(5) . . . . ?
C62 C63 C64 C65 1.6(8) . . . . ?
C63 C64 C65 C66 0.5(9) . . . . ?
C64 C65 C66 C61 -0.8(8) . . . . ?
C64 C65 C66 C70 176.8(5) . . . . ?
C62 C61 C66 C65 -0.9(7) . . . . ?
N4 C61 C66 C65 -178.1(4) . . . . ?
C62 C61 C66 C70 -178.5(4) . . . . ?
N4 C61 C66 C70 4.3(7) . . . . ?
C63 C62 C67 C69 56.6(6) . . . . ?
C61 C62 C67 C69 -127.0(5) . . . . ?
C63 C62 C67 C68 -67.9(6) . . . . ?
C61 C62 C67 C68 108.5(5) . . . . ?
C65 C66 C70 C72 25.6(7) . . . . ?
C61 C66 C70 C72 -156.9(5) . . . . ?
C65 C66 C70 C71 -99.2(6) . . . . ?
C61 C66 C70 C71 78.4(6) . . . . ?
Na1 O4 C73 O3 -8.3(15) . . . . ?
Na1 O4 C73 O3 173.9(4) 7_665 . . . ?
Na1 O4 C73 O2 172.9(9) . . . . ?
Na1 O4 C73 O2 -4.9(5) 7_665 . . . ?
Na1 O4 C73 Na1 177.8(13) . . . 7_665 ?
Ga2 O3 C73 O4 161.3(4) . . . . ?
Ga2 O3 C73 O2 -19.9(7) . . . . ?
Ga1 O2 C73 O4 172.0(4) . . . . ?
Na1 O2 C73 O4 4.5(5) 7_665 . . . ?
Ga1 O2 C73 O3 -6.8(7) . . . . ?
Na1 O2 C73 O3 -174.4(4) 7_665 . . . ?
Ga1 O2 C73 Na1 167.5(4) . . . 7_665 ?
C74 O5 C75 C76 97.6(7) . . . . ?
Na1 O5 C75 C76 -62.9(5) . . . . ?
C74 O5 C75 Na1 160.5(6) . . . . ?
C77 O6 C76 C75 -172.7(7) . . . . ?
Na1 O6 C76 C75 -26.1(7) . . . . ?
O5 C75 C76 O6 64.3(7) . . . . ?
Na1 C75 C76 O6 17.4(5) . . . . ?
C78 O7 C79 C80 -177.0(5) . . . . ?
Na2 O7 C79 C80 37.7(6) . . . . ?
C81 O8 C80 C79 -174.6(5) . . . . ?
Na2 O8 C80 C79 51.0(6) . . . . ?
O7 C79 C80 O8 -60.2(7) . . . . ?
C82 O9 C83 C84 -178.0(6) . . . . ?
Na2 O9 C83 C84 39.9(7) . . . . ?
C85 O10 C84 C83 -174.6(6) . . . . ?
Na2 O10 C84 C83 50.5(7) . . . . ?
O9 C83 C84 O10 -61.6(8) . . . . ?
C86 O11 C87 C88 172.3(5) . . . . ?
Na2 O11 C87 C88 -41.8(6) . . . . ?
C89 O12 C88 C87 175.9(5) . . . . ?
Na2 O12 C88 C87 -43.3(6) . . . . ?
O11 C87 C88 O12 56.7(7) . . . . ?
C6S C1S C2S C3S 2.4(17) . . . . ?
C1S C2S C3S C4S -4.3(19) . . . . ?
C2S C3S C4S C5S 4.3(19) . . . . ?
C3S C4S C5S C6S -2.0(18) . . . . ?
C2S C1S C6S C5S -0.4(16) . . . . ?
C4S C5S C6S C1S 0.2(18) . . . . ?
C1S' O1S' C2S' C3S' 173(2) . . . . ?
C4S' O2S' C3S' C2S' -168(3) . . . . ?
O1S' C2S' C3S' O2S' 177(2) . . . . ?
C7S C7S C8S C9S -0.3(11) 2_655 . . . ?
C7S C8S C9S C9S -0.5(12) . . . 2_655 ?
