#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:40:26 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707484.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_7707484
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            'C93.2 H128 Ga2 N4 Na2 O13.6'
_chemical_formula_weight         1707.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 100.458(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6659(4)
_cell_length_b                   15.7097(4)
_cell_length_c                   21.6265(6)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5810
_cell_measurement_theta_min      3.2440
_cell_volume                     4565.8(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35462
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.224
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0938P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6895
_reflns_number_total             9946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01199e25.cif
_cod_data_source_block           gabianco2na
_cod_depositor_comments
'Adding full bibliography for 7707480--7707489.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C93.20 H128 Ga2 N4 Na2 O13.60'
_cod_database_code               7707484
_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   0.801
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.54418(2) 0.43132(2) 0.44471(2) 0.02544(12) Uani 1 1 d . . . . .
Na1 Na 0.42675(11) 0.25897(9) 0.57941(7) 0.0476(4) Uani 1 1 d . . . . .
O5 O 0.48091(16) 0.39446(13) 0.51228(10) 0.0323(5) Uani 1 1 d . . . . .
O6 O 0.38223(19) 0.40532(15) 0.58019(12) 0.0431(6) Uani 1 1 d . . . . .
N1 N 0.64532(17) 0.34852(16) 0.44236(12) 0.0269(5) Uani 1 1 d . . . . .
N2 N 0.46830(18) 0.38505(16) 0.36902(12) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.6100(2) 0.29454(18) 0.39265(14) 0.0249(6) Uani 1 1 d . . . . .
C2 C 0.5197(2) 0.31290(19) 0.35534(14) 0.0272(6) Uani 1 1 d . . . . .
C3 C 0.4950(2) 0.24732(19) 0.30736(14) 0.0288(7) Uani 1 1 d . . . . .
C4 C 0.5779(2) 0.19078(19) 0.31709(14) 0.0282(7) Uani 1 1 d . . . . .
C5 C 0.6499(2) 0.21636(19) 0.36944(14) 0.0269(6) Uani 1 1 d . . . . .
C6 C 0.7356(2) 0.1689(2) 0.38408(16) 0.0330(7) Uani 1 1 d . . . . .
H6A H 0.786154 0.183627 0.418656 0.040 Uiso 1 1 calc R U . . .
C7 C 0.7461(3) 0.0971(2) 0.34581(18) 0.0409(8) Uani 1 1 d . . . . .
H7A H 0.804890 0.063851 0.355698 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6759(3) 0.0737(2) 0.29566(18) 0.0396(8) Uani 1 1 d . . . . .
H8A H 0.686935 0.025290 0.271531 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5864(2) 0.1209(2) 0.27905(16) 0.0339(7) Uani 1 1 d . . . . .
C10 C 0.5056(3) 0.1059(2) 0.22878(16) 0.0391(8) Uani 1 1 d . . . . .
H10A H 0.508175 0.059573 0.200887 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4241(3) 0.1580(2) 0.22053(16) 0.0399(8) Uani 1 1 d . . . . .
H11A H 0.369738 0.145325 0.187731 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4174(2) 0.2301(2) 0.25896(15) 0.0344(7) Uani 1 1 d . . . . .
H12A H 0.360384 0.265866 0.251417 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7451(2) 0.33755(18) 0.47603(13) 0.0256(6) Uani 1 1 d . . . . .
C14 C 0.8226(2) 0.3825(2) 0.45682(15) 0.0300(7) Uani 1 1 d . . . . .
C15 C 0.9179(2) 0.3732(2) 0.49135(17) 0.0377(8) Uani 1 1 d . . . . .
H15A H 0.971285 0.403543 0.478954 0.045 Uiso 1 1 calc R U . . .
C16 C 0.9369(2) 0.3210(2) 0.54303(17) 0.0409(8) Uani 1 1 d . . . . .
H16A H 1.002306 0.316831 0.566848 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8609(2) 0.2751(2) 0.56008(16) 0.0388(8) Uani 1 1 d . . . . .
H17A H 0.874740 0.237811 0.595164 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7638(2) 0.2819(2) 0.52700(15) 0.0320(7) Uani 1 1 d . . . . .
C19 C 0.8048(2) 0.4375(2) 0.39856(17) 0.0372(8) Uani 1 1 d . . . . .
H19A H 0.732546 0.452560 0.389386 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8638(3) 0.5201(2) 0.40565(19) 0.0514(10) Uani 1 1 d . . . . .
H20A H 0.847683 0.552561 0.441186 0.077 Uiso 1 1 calc R U . . .
H20B H 0.846469 0.553759 0.367057 0.077 Uiso 1 1 calc R U . . .
H20C H 0.935098 0.507211 0.413267 0.077 Uiso 1 1 calc R U . . .
C21 C 0.8280(3) 0.3870(3) 0.34247(17) 0.0508(10) Uani 1 1 d . . . . .
H21A H 0.790472 0.333508 0.338558 0.076 Uiso 1 1 calc R U . . .
H21B H 0.899377 0.374612 0.348963 0.076 Uiso 1 1 calc R U . . .
H21C H 0.808859 0.420560 0.303971 0.076 Uiso 1 1 calc R U . . .
C22 C 0.6820(3) 0.2291(2) 0.54738(16) 0.0380(8) Uani 1 1 d . . . . .
H22A H 0.619771 0.237720 0.515704 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7062(3) 0.1335(2) 0.5497(2) 0.0569(11) Uani 1 1 d . . . . .
H23A H 0.719707 0.115101 0.508819 0.085 Uiso 1 1 calc R U . . .
H23B H 0.649474 0.101603 0.559712 0.085 Uiso 1 1 calc R U . . .
H23C H 0.764959 0.122931 0.582220 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6624(3) 0.2593(2) 0.61030(19) 0.0481(9) Uani 1 1 d . . . . .
H24A H 0.642898 0.319371 0.607306 0.072 Uiso 1 1 calc R U . . .
H24B H 0.722823 0.252598 0.642094 0.072 Uiso 1 1 calc R U . . .
H24C H 0.608575 0.225376 0.622317 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4012(2) 0.42440(18) 0.31880(15) 0.0285(7) Uani 1 1 d . . . . .
C26 C 0.3029(2) 0.4390(2) 0.32629(16) 0.0327(7) Uani 1 1 d . . . . .
C27 C 0.2371(3) 0.4757(2) 0.27595(17) 0.0437(9) Uani 1 1 d . . . . .
H27A H 0.170263 0.486511 0.280320 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2672(3) 0.4966(3) 0.22016(18) 0.0489(9) Uani 1 1 d . . . . .
H28A H 0.221237 0.520666 0.186442 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3636(3) 0.4822(3) 0.21397(18) 0.0473(9) Uani 1 1 d . . . . .
H29A H 0.384111 0.496751 0.175623 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4328(2) 0.4467(2) 0.26272(16) 0.0347(7) Uani 1 1 d . . . . .
C31 C 0.2673(2) 0.4188(2) 0.38643(16) 0.0363(8) Uani 1 1 d . . . . .
H31A H 0.321341 0.385648 0.413352 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2524(3) 0.5000(3) 0.42221(19) 0.0532(10) Uani 1 1 d . . . . .
H32A H 0.313262 0.534262 0.427834 0.080 Uiso 1 1 calc R U . . .
H32B H 0.237130 0.485197 0.463457 0.080 Uiso 1 1 calc R U . . .
H32C H 0.197068 0.532764 0.398347 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1745(3) 0.3637(3) 0.3768(2) 0.0592(11) Uani 1 1 d . . . . .
H33A H 0.157816 0.349255 0.417730 0.089 Uiso 1 1 calc R U . . .
H33B H 0.186709 0.311354 0.354745 0.089 Uiso 1 1 calc R U . . .
H33C H 0.119027 0.394919 0.351682 0.089 Uiso 1 1 calc R U . . .
C34 C 0.5421(3) 0.4414(2) 0.25504(18) 0.0431(9) Uani 1 1 d . . . . .
H34A H 0.578372 0.405733 0.290134 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5871(3) 0.5310(3) 0.2619(2) 0.0576(11) Uani 1 1 d . . . . .
H35A H 0.572308 0.557736 0.300072 0.086 Uiso 1 1 calc R U . . .
H35B H 0.558418 0.565392 0.225196 0.086 Uiso 1 1 calc R U . . .
H35C H 0.659345 0.527307 0.264646 0.086 Uiso 1 1 calc R U . . .
C36 C 0.5570(3) 0.4016(3) 0.1935(2) 0.0621(12) Uani 1 1 d . . . . .
H36A H 0.529955 0.343659 0.190454 0.093 Uiso 1 1 calc R U . . .
H36B H 0.628204 0.399661 0.192058 0.093 Uiso 1 1 calc R U . . .
H36C H 0.522423 0.435744 0.158294 0.093 Uiso 1 1 calc R U . . .
O1 O 0.3710(2) 0.16937(16) 0.48930(13) 0.0516(7) Uani 1 1 d . . . . .
O2 O 0.4745(2) 0.09782(19) 0.59694(15) 0.0604(8) Uani 1 1 d . . . . .
C37 C 0.3734(4) 0.1916(3) 0.4268(2) 0.0676(13) Uani 1 1 d . . . . .
H37A H 0.370339 0.253660 0.422341 0.101 Uiso 1 1 calc R U . . .
H37B H 0.435160 0.170588 0.415223 0.101 Uiso 1 1 calc R U . . .
H37C H 0.316271 0.166017 0.399000 0.101 Uiso 1 1 calc R U . . .
C38 C 0.3754(4) 0.0797(2) 0.4951(2) 0.0584(11) Uani 1 1 d . . . . .
H38A H 0.432170 0.057471 0.477333 0.070 Uiso 1 1 calc R U . . .
H38B H 0.313476 0.054088 0.471656 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3880(3) 0.0567(3) 0.5641(2) 0.0554(11) Uani 1 1 d . . . . .
H39A H 0.328891 0.075139 0.581086 0.067 Uiso 1 1 calc R U . . .
H39B H 0.394847 -0.005790 0.569304 0.067 Uiso 1 1 calc R U . . .
C40 C 0.5051(4) 0.0645(3) 0.6568(2) 0.0700(14) Uani 1 1 d . . . . .
H40A H 0.564732 0.094692 0.677779 0.105 Uiso 1 1 calc R U . . .
H40B H 0.451824 0.071565 0.681285 0.105 Uiso 1 1 calc R U . . .
H40C H 0.520201 0.003886 0.653723 0.105 Uiso 1 1 calc R U . . .
O3 O 0.2793(2) 0.21898(19) 0.61792(18) 0.0716(9) Uani 1 1 d . . . . .
O4 O 0.4555(3) 0.2698(2) 0.69496(14) 0.0800(10) Uani 1 1 d . . . . .
C41 C 0.1926(4) 0.2284(4) 0.5724(4) 0.100(2) Uani 1 1 d . . . . .
H41A H 0.196998 0.192025 0.536151 0.150 Uiso 1 1 calc R U . . .
H41B H 0.134641 0.211758 0.590389 0.150 Uiso 1 1 calc R U . . .
H41C H 0.185775 0.287943 0.558791 0.150 Uiso 1 1 calc R U . . .
C42 C 0.2768(4) 0.2698(3) 0.6708(3) 0.0786(17) Uani 1 1 d . . . . .
H42A H 0.215423 0.258173 0.687652 0.094 Uiso 1 1 calc R U . . .
H42B H 0.277347 0.330766 0.659305 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3648(6) 0.2493(4) 0.7181(3) 0.105(2) Uani 1 1 d . . . . .
H43A H 0.362858 0.281911 0.757024 0.126 Uiso 1 1 calc R U . . .
H43B H 0.364407 0.187895 0.728451 0.126 Uiso 1 1 calc R U . . .
C44 C 0.5440(6) 0.2688(6) 0.7410(3) 0.152(4) Uani 1 1 d . . . . .
H44A H 0.600879 0.283331 0.721240 0.227 Uiso 1 1 calc R U . . .
H44B H 0.538412 0.310564 0.773889 0.227 Uiso 1 1 calc R U . . .
H44C H 0.553674 0.211942 0.759714 0.227 Uiso 1 1 calc R U . . .
C45 C 0.4355(2) 0.4421(2) 0.54811(14) 0.0288(7) Uani 1 1 d . . . . .
O1S O 0.4442(4) 0.5719(3) 0.0475(2) 0.0878(15) Uani 0.8 1 d . . P . .
C1S C 0.4671(5) 0.6487(4) 0.0769(3) 0.0733(17) Uani 0.8 1 d . . P . .
H1SA H 0.412033 0.666735 0.097226 0.110 Uiso 0.8 1 calc R U P . .
H1SB H 0.477929 0.691372 0.045803 0.110 Uiso 0.8 1 calc R U P . .
H1SC H 0.527715 0.642697 0.108684 0.110 Uiso 0.8 1 calc R U P . .
C2S C 0.5141(5) 0.5421(4) 0.0141(3) 0.0707(16) Uani 0.8 1 d . . P . .
H2SA H 0.579416 0.537669 0.042502 0.085 Uiso 0.8 1 calc R U P . .
H2SB H 0.520870 0.583130 -0.019620 0.085 Uiso 0.8 1 calc R U P . .
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
N1 Ga1 N2 90.06(10) . . ?
N1 Ga1 O5 104.11(10) . . ?
N2 Ga1 O5 106.72(10) . . ?
N1 Ga1 C45 125.93(11) . 3_666 ?
N2 Ga1 C45 119.16(11) . 3_666 ?
O5 Ga1 C45 108.36(11) . 3_666 ?
O6 Na1 O3 91.07(10) . . ?
O6 Na1 O1 121.73(11) . . ?
O3 Na1 O1 88.03(12) . . ?
O6 Na1 O4 85.41(11) . . ?
O3 Na1 O4 69.84(14) . . ?
O1 Na1 O4 145.93(13) . . ?
O6 Na1 O2 171.22(12) . . ?
O3 Na1 O2 84.23(11) . . ?
O1 Na1 O2 65.65(10) . . ?
O4 Na1 O2 86.01(12) . . ?
O6 Na1 O5 49.47(8) . . ?
O3 Na1 O5 135.13(11) . . ?
O1 Na1 O5 95.79(9) . . ?
O4 Na1 O5 118.22(12) . . ?
O2 Na1 O5 137.61(10) . . ?
C45 O5 Ga1 127.25(19) . . ?
C45 O5 Na1 85.86(17) . . ?
Ga1 O5 Na1 146.84(11) . . ?
C45 O6 Na1 105.6(2) . . ?
C1 N1 C13 119.1(2) . . ?
C1 N1 Ga1 106.61(18) . . ?
C13 N1 Ga1 134.07(19) . . ?
C2 N2 C25 118.0(2) . . ?
C2 N2 Ga1 105.95(18) . . ?
C25 N2 Ga1 131.2(2) . . ?
C2 C1 N1 118.4(3) . . ?
C2 C1 C5 108.9(3) . . ?
N1 C1 C5 132.7(3) . . ?
C1 C2 N2 118.6(3) . . ?
C1 C2 C3 109.6(3) . . ?
N2 C2 C3 131.8(3) . . ?
C12 C3 C4 118.2(3) . . ?
C12 C3 C2 136.7(3) . . ?
C4 C3 C2 105.1(3) . . ?
C9 C4 C5 125.2(3) . . ?
C9 C4 C3 123.7(3) . . ?
C5 C4 C3 111.1(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C1 136.7(3) . . ?
C4 C5 C1 105.2(3) . . ?
C5 C6 C7 117.9(3) . . ?
C5 C6 H6A 121.1 . . ?
C7 C6 H6A 121.1 . . ?
C8 C7 C6 123.2(3) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C8 115.1(3) . . ?
C4 C9 C10 116.6(3) . . ?
C8 C9 C10 128.4(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 122.6(3) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 118.7(3) . . ?
C3 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C18 C13 C14 120.8(3) . . ?
C18 C13 N1 119.9(3) . . ?
C14 C13 N1 119.3(3) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 C19 120.2(3) . . ?
C13 C14 C19 121.4(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C22 119.4(3) . . ?
C13 C18 C22 122.2(3) . . ?
C14 C19 C20 113.7(3) . . ?
C14 C19 C21 109.9(3) . . ?
C20 C19 C21 109.9(3) . . ?
C14 C19 H19A 107.7 . . ?
C20 C19 H19A 107.7 . . ?
C21 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 . . ?
C24 C22 C18 110.5(3) . . ?
C24 C22 C23 110.4(3) . . ?
C18 C22 C23 112.2(3) . . ?
C24 C22 H22A 107.8 . . ?
C18 C22 H22A 107.8 . . ?
C23 C22 H22A 107.8 . . ?
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 . . ?
C26 C25 C30 120.7(3) . . ?
C26 C25 N2 118.7(3) . . ?
C30 C25 N2 120.6(3) . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 C31 122.2(3) . . ?
C27 C26 C31 119.7(3) . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 118.7(3) . . ?
C29 C30 C34 118.6(3) . . ?
C25 C30 C34 122.5(3) . . ?
C26 C31 C33 113.3(3) . . ?
C26 C31 C32 110.9(3) . . ?
C33 C31 C32 111.2(3) . . ?
C26 C31 H31A 107.0 . . ?
C33 C31 H31A 107.0 . . ?
C32 C31 H31A 107.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 110.3(3) . . ?
C36 C34 C30 113.9(3) . . ?
C35 C34 C30 108.7(3) . . ?
C36 C34 H34A 107.9 . . ?
C35 C34 H34A 107.9 . . ?
C30 C34 H34A 107.9 . . ?
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 . . ?
C37 O1 C38 109.0(3) . . ?
C37 O1 Na1 125.1(2) . . ?
C38 O1 Na1 120.5(3) . . ?
C40 O2 C39 112.2(3) . . ?
C40 O2 Na1 121.5(3) . . ?
C39 O2 Na1 101.8(2) . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 108.7(4) . . ?
O1 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
O1 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O2 C39 C38 108.6(3) . . ?
O2 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
O2 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 O3 C41 111.7(4) . . ?
C42 O3 Na1 106.3(3) . . ?
C41 O3 Na1 112.6(3) . . ?
C44 O4 C43 115.2(5) . . ?
C44 O4 Na1 132.0(4) . . ?
C43 O4 Na1 110.2(3) . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C43 107.8(4) . . ?
O3 C42 Na1 48.0(2) . . ?
C43 C42 Na1 83.1(3) . . ?
O3 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
Na1 C42 H42A 158.0 . . ?
O3 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
Na1 C42 H42B 81.8 . . ?
H42A C42 H42B 108.5 . . ?
O4 C43 C42 110.7(4) . . ?
O4 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
O4 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
O4 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 O5 117.1(3) . . ?
O6 C45 Ga1 120.4(2) . 3_666 ?
O5 C45 Ga1 122.4(2) . 3_666 ?
O6 C45 Na1 50.66(17) . . ?
O5 C45 Na1 67.93(16) . . ?
Ga1 C45 Na1 162.51(15) 3_666 . ?
C1S O1S C2S 114.8(5) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C2S 111.5(7) . 3_665 ?
O1S C2S H2SA 109.3 . . ?
C2S C2S H2SA 109.3 3_665 . ?
O1S C2S H2SB 109.3 . . ?
C2S C2S H2SB 109.3 3_665 . ?
H2SA C2S H2SB 108.0 . . ?
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 N1 1.905(2) . ?
Ga1 N2 1.915(2) . ?
Ga1 O5 1.917(2) . ?
Ga1 C45 2.011(3) 3_666 ?
Na1 O6 2.379(3) . ?
Na1 O3 2.399(3) . ?
Na1 O1 2.413(3) . ?
Na1 O4 2.464(3) . ?
Na1 O2 2.625(3) . ?
Na1 O5 2.752(3) . ?
O5 C45 1.311(4) . ?
O6 C45 1.236(4) . ?
N1 C1 1.386(4) . ?
N1 C13 1.434(4) . ?
N2 C2 1.393(4) . ?
N2 C25 1.429(4) . ?
C1 C2 1.377(4) . ?
C1 C5 1.469(4) . ?
C2 C3 1.458(4) . ?
C3 C12 1.375(4) . ?
C3 C4 1.425(4) . ?
C4 C9 1.389(4) . ?
C4 C5 1.417(4) . ?
C5 C6 1.376(4) . ?
C6 C7 1.421(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.361(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.420(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.422(5) . ?
C10 C11 1.367(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.394(4) . ?
C13 C14 1.399(4) . ?
C14 C15 1.386(4) . ?
C14 C19 1.510(5) . ?
C15 C16 1.372(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.368(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(4) . ?
C17 H17A 0.9500 . ?
C18 C22 1.520(5) . ?
C19 C20 1.520(5) . ?
C19 C21 1.529(5) . ?
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 C24 1.510(5) . ?
C22 C23 1.536(5) . ?
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 C26 1.401(4) . ?
C25 C30 1.404(5) . ?
C26 C27 1.404(5) . ?
C26 C31 1.503(5) . ?
C27 C28 1.383(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.368(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.398(5) . ?
C29 H29A 0.9500 . ?
C30 C34 1.535(5) . ?
C31 C33 1.518(5) . ?
C31 C32 1.525(5) . ?
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 C36 1.517(6) . ?
C34 C35 1.533(5) . ?
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 . ?
O1 C37 1.403(5) . ?
O1 C38 1.414(4) . ?
O2 C40 1.389(5) . ?
O2 C39 1.419(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.514(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O3 C42 1.400(6) . ?
O3 C41 1.404(7) . ?
O4 C44 1.420(7) . ?
O4 C43 1.455(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.467(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1S C1S 1.372(7) . ?
O1S C2S 1.379(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C2S 1.478(12) 3_665 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
