#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:40:26 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707487.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_7707487
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            'C72 H80 Ga N2 Na O7'
_chemical_formula_weight         1178.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 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                 110.724(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.891(3)
_cell_length_b                   13.2144(14)
_cell_length_c                   21.639(2)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.92
_cell_volume                     6389.5(12)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32140
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.7375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         10631
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.1050
_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)+(0.0229P)²+82.0691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.900
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                7698
_reflns_number_total             10631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01199e25.cif
_cod_data_source_block           biangaph2co2na
_cod_depositor_comments
'Adding full bibliography for 7707480--7707489.cif.'
_cod_original_cell_volume        6389.4(12)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7707487
_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   0.851
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.74167(5) 0.97926(18) 0.27075(5) 0.0309(3) Uani 1 1 d . . . . .
O1 O 0.7405(3) 1.0670(6) 0.2049(4) 0.0317(19) Uani 1 1 d . . . . .
O2 O 0.8050(4) 0.9001(7) 0.2640(4) 0.040(2) Uani 1 1 d . . . . .
O3 O 0.8527(4) 0.8513(8) 0.2002(4) 0.048(2) Uani 1 1 d . . . . .
N1 N 0.6723(4) 0.9010(8) 0.2595(4) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.7400(4) 1.0327(8) 0.3510(4) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.6565(5) 0.9219(10) 0.3139(6) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.6904(5) 0.9884(12) 0.3602(5) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.6658(5) 1.0032(10) 0.4115(5) 0.039(4) Uani 1 1 d . . . . .
C4 C 0.6136(6) 0.9417(10) 0.3930(6) 0.041(4) Uani 1 1 d . . . . .
C5 C 0.6061(5) 0.8891(11) 0.3323(6) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.5577(6) 0.8263(13) 0.3075(7) 0.056(4) Uani 1 1 d . . . . .
H6A H 0.551005 0.790645 0.267385 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5170(7) 0.8148(16) 0.3427(7) 0.071(5) Uani 1 1 d . . . . .
H7A H 0.483264 0.771533 0.325146 0.085 Uiso 1 1 calc R U . . .
C8 C 0.5255(6) 0.8639(13) 0.4000(7) 0.060(4) Uani 1 1 d . . . . .
H8A H 0.498373 0.853421 0.422657 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5745(6) 0.9310(11) 0.4269(6) 0.049(4) Uani 1 1 d . . . . .
C10 C 0.5897(6) 0.9894(15) 0.4869(6) 0.056(4) Uani 1 1 d . . . . .
H10A H 0.565502 0.985664 0.513427 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6387(7) 1.0497(12) 0.5050(7) 0.052(4) Uani 1 1 d . . . . .
H11A H 0.647044 1.089165 0.543934 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6782(6) 1.0575(10) 0.4696(6) 0.040(3) Uani 1 1 d . . . . .
H12A H 0.712696 1.099357 0.485387 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6432(5) 0.8248(9) 0.2122(6) 0.031(3) Uani 1 1 d . . . . .
C14 C 0.6097(5) 0.8542(10) 0.1471(6) 0.034(3) Uani 1 1 d . . . . .
C15 C 0.5828(5) 0.7794(10) 0.1018(6) 0.037(3) Uani 1 1 d . . . . .
H15A H 0.560652 0.797630 0.057396 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5873(6) 0.6789(11) 0.1198(7) 0.041(3) Uani 1 1 d . . . . .
H16A H 0.568721 0.628656 0.087686 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6181(6) 0.6517(10) 0.1827(7) 0.048(4) Uani 1 1 d . . . . .
H17A H 0.619415 0.582323 0.194620 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6481(6) 0.7227(10) 0.2311(6) 0.039(3) Uani 1 1 d . . . . .
C19 C 0.6017(5) 0.9663(12) 0.1303(5) 0.038(3) Uani 1 1 d . . . . .
H19A H 0.640889 1.000113 0.154110 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5865(7) 0.9862(15) 0.0580(6) 0.067(4) Uani 1 1 d . . . . .
H20A H 0.584256 1.059319 0.050056 0.100 Uiso 1 1 calc R U . . .
H20B H 0.547835 0.955140 0.033076 0.100 Uiso 1 1 calc R U . . .
H20C H 0.617569 0.957009 0.043512 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5552(7) 1.0141(10) 0.1552(9) 0.066(5) Uani 1 1 d . . . . .
H21A H 0.554188 1.087422 0.148033 0.099 Uiso 1 1 calc R U . . .
H21B H 0.566096 1.000203 0.202500 0.099 Uiso 1 1 calc R U . . .
H21C H 0.515723 0.985316 0.131039 0.099 Uiso 1 1 calc R U . . .
C22 C 0.6873(8) 0.6897(11) 0.3007(8) 0.058(4) Uani 1 1 d . . . . .
H22A H 0.690183 0.747164 0.331801 0.070 Uiso 1 1 calc R U . . .
C23 C 0.7501(7) 0.6653(13) 0.3016(8) 0.066(5) Uani 1 1 d . . . . .
H23A H 0.764992 0.721993 0.282596 0.098 Uiso 1 1 calc R U . . .
H23B H 0.748673 0.604080 0.275457 0.098 Uiso 1 1 calc R U . . .
H23C H 0.776955 0.654025 0.347223 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6600(10) 0.5966(15) 0.3242(9) 0.094(7) Uani 1 1 d . . . . .
H24A H 0.618754 0.611861 0.320273 0.142 Uiso 1 1 calc R U . . .
H24B H 0.683850 0.581521 0.370356 0.142 Uiso 1 1 calc R U . . .
H24C H 0.660268 0.537912 0.296587 0.142 Uiso 1 1 calc R U . . .
C25 C 0.7807(6) 1.0887(10) 0.4029(6) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.8201(6) 1.0364(11) 0.4579(7) 0.036(3) Uani 1 1 d . . . . .
C27 C 0.8541(6) 1.0910(12) 0.5119(7) 0.049(4) Uani 1 1 d . . . . .
H27A H 0.879790 1.055956 0.549634 0.059 Uiso 1 1 calc R U . . .
C28 C 0.8523(6) 1.1957(13) 0.5133(6) 0.054(4) Uani 1 1 d . . . . .
H28A H 0.874814 1.231353 0.552314 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8170(7) 1.2487(12) 0.4569(7) 0.056(4) Uani 1 1 d . . . . .
H29A H 0.817109 1.320614 0.456583 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7811(6) 1.1941(11) 0.4004(7) 0.051(4) Uani 1 1 d . . . . .
C31 C 0.8242(7) 0.9216(13) 0.4586(7) 0.048(4) Uani 1 1 d . . . . .
H31A H 0.789449 0.894739 0.421045 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8233(8) 0.8741(12) 0.5220(8) 0.068(5) Uani 1 1 d . . . . .
H32A H 0.822817 0.800272 0.517845 0.102 Uiso 1 1 calc R U . . .
H32B H 0.787468 0.896468 0.530229 0.102 Uiso 1 1 calc R U . . .
H32C H 0.859078 0.894979 0.558892 0.102 Uiso 1 1 calc R U . . .
C33 C 0.8826(7) 0.8884(13) 0.4485(9) 0.074(5) Uani 1 1 d . . . . .
H33A H 0.883154 0.814570 0.444659 0.111 Uiso 1 1 calc R U . . .
H33B H 0.917238 0.910433 0.486325 0.111 Uiso 1 1 calc R U . . .
H33C H 0.884335 0.919299 0.408002 0.111 Uiso 1 1 calc R U . . .
C34 C 0.7448(6) 1.2481(10) 0.3368(7) 0.064(5) Uani 1 1 d D . . . .
H34A H 0.748032 1.206729 0.299569 0.076 Uiso 0.82(7) 1 calc R U P A 1
H34' H 0.755325 1.216967 0.300278 0.076 Uiso 0.18(7) 1 calc R U P A 2
C35 C 0.7716(15) 1.3521(16) 0.3327(13) 0.072(6) Uani 0.82(7) 1 d D U P A 1
H35A H 0.748488 1.384192 0.290540 0.108 Uiso 0.82(7) 1 calc R U P A 1
H35B H 0.813233 1.344030 0.335784 0.108 Uiso 0.82(7) 1 calc R U P A 1
H35C H 0.770090 1.394695 0.369201 0.108 Uiso 0.82(7) 1 calc R U P A 1
C36 C 0.6782(8) 1.256(3) 0.3264(14) 0.062(6) Uani 0.82(7) 1 d D U P A 1
H36A H 0.657064 1.289460 0.284247 0.093 Uiso 0.82(7) 1 calc R U P A 1
H36B H 0.673078 1.294828 0.362514 0.093 Uiso 0.82(7) 1 calc R U P A 1
H36C H 0.661728 1.187592 0.325774 0.093 Uiso 0.82(7) 1 calc R U P A 1
C35' C 0.748(6) 1.3632(17) 0.330(7) 0.072(6) Uani 0.18(7) 1 d D U P A 2
H35D H 0.721652 1.383988 0.286018 0.108 Uiso 0.18(7) 1 calc R U P A 2
H35E H 0.735163 1.396176 0.363544 0.108 Uiso 0.18(7) 1 calc R U P A 2
H35F H 0.789247 1.383067 0.336860 0.108 Uiso 0.18(7) 1 calc R U P A 2
C36' C 0.681(2) 1.215(10) 0.328(6) 0.062(6) Uani 0.18(7) 1 d D U P A 2
H36D H 0.667553 1.163649 0.292891 0.093 Uiso 0.18(7) 1 calc R U P A 2
H36E H 0.654074 1.273590 0.315341 0.093 Uiso 0.18(7) 1 calc R U P A 2
H36F H 0.680088 1.186430 0.369264 0.093 Uiso 0.18(7) 1 calc R U P A 2
C37 C 0.7866(5) 1.1005(10) 0.1897(5) 0.029(3) Uani 1 1 d . . . . .
C38 C 0.7814(5) 1.1945(9) 0.1602(5) 0.033(3) Uani 1 1 d . . . . .
C39 C 0.7281(6) 1.2586(9) 0.1475(6) 0.035(3) Uani 1 1 d . . . . .
C40 C 0.6714(6) 1.2213(10) 0.1294(8) 0.054(4) Uani 1 1 d . . . . .
H40A H 0.665216 1.150258 0.124577 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6223(7) 1.2854(11) 0.1177(8) 0.063(4) Uani 1 1 d . . . . .
H41A H 0.583316 1.256907 0.105169 0.076 Uiso 1 1 calc R U . . .
C42 C 0.6288(8) 1.3876(10) 0.1239(7) 0.055(4) Uani 1 1 d . . . . .
H42A H 0.595178 1.430667 0.115872 0.066 Uiso 1 1 calc R U . . .
C43 C 0.6862(7) 1.4267(10) 0.1424(7) 0.051(4) Uani 1 1 d . . . . .
H43A H 0.692294 1.497633 0.147914 0.061 Uiso 1 1 calc R U . . .
C44 C 0.7343(7) 1.3639(10) 0.1527(7) 0.045(3) Uani 1 1 d . . . . .
H44A H 0.773082 1.392663 0.163759 0.054 Uiso 1 1 calc R U . . .
C45 C 0.8299(6) 1.2406(10) 0.1394(6) 0.040(3) Uani 1 1 d . . . . .
C46 C 0.8794(7) 1.2879(12) 0.1836(7) 0.057(4) Uani 1 1 d . . . . .
H46A H 0.884838 1.289689 0.229213 0.068 Uiso 1 1 calc R U . . .
C47 C 0.9211(6) 1.3328(14) 0.1612(7) 0.067(5) Uani 1 1 d . . . . .
H47A H 0.956382 1.361872 0.191922 0.080 Uiso 1 1 calc R U . . .
C48 C 0.9116(7) 1.3353(12) 0.0944(7) 0.058(4) Uani 1 1 d . . . . .
H48A H 0.939639 1.367420 0.078907 0.069 Uiso 1 1 calc R U . . .
C49 C 0.8615(7) 1.2912(12) 0.0511(8) 0.054(4) Uani 1 1 d . . . . .
H49A H 0.855314 1.291685 0.005192 0.065 Uiso 1 1 calc R U . . .
C50 C 0.8197(5) 1.2458(10) 0.0726(6) 0.039(3) Uani 1 1 d . . . . .
H50A H 0.784097 1.218205 0.041568 0.047 Uiso 1 1 calc R U . . .
C51 C 0.8425(6) 1.0307(11) 0.2074(7) 0.038(3) Uani 1 1 d D . . . .
C52 C 0.8635(5) 1.0279(10) 0.1470(6) 0.035(3) Uani 1 1 d . . . . .
C53 C 0.8248(5) 0.9859(12) 0.0891(5) 0.038(3) Uani 1 1 d . . . . .
H53A H 0.786604 0.962730 0.087363 0.045 Uiso 1 1 calc R U . . .
C54 C 0.8405(5) 0.9769(14) 0.0336(6) 0.047(3) Uani 1 1 d . . . . .
H54A H 0.813995 0.946384 -0.005629 0.056 Uiso 1 1 calc R U . . .
C55 C 0.8960(7) 1.0137(12) 0.0365(8) 0.062(5) Uani 1 1 d . . . . .
H55A H 0.907094 1.009160 -0.001443 0.075 Uiso 1 1 calc R U . . .
C56 C 0.9349(7) 1.0563(12) 0.0931(9) 0.065(5) Uani 1 1 d . . . . .
H56A H 0.972539 1.081494 0.094407 0.078 Uiso 1 1 calc R U . . .
C57 C 0.9186(6) 1.0621(12) 0.1485(7) 0.053(4) Uani 1 1 d . . . . .
H57A H 0.945811 1.090195 0.188126 0.064 Uiso 1 1 calc R U . . .
C58 C 0.884(2) 1.065(7) 0.278(2) 0.039(6) Uani 0.36(8) 1 d DG . P B 1
C59 C 0.870(2) 1.140(6) 0.315(2) 0.038(6) Uani 0.36(8) 1 d G . P B 1
H59A H 0.833376 1.175213 0.298460 0.045 Uiso 0.36(8) 1 calc R U P B 1
C60 C 0.911(2) 1.164(6) 0.378(2) 0.050(8) Uani 0.36(8) 1 d G . P B 1
H60A H 0.901963 1.214782 0.403321 0.060 Uiso 0.36(8) 1 calc R U P B 1
C61 C 0.965(2) 1.112(6) 0.4021(16) 0.056(9) Uani 0.36(8) 1 d G . P B 1
H61A H 0.993260 1.128542 0.444657 0.067 Uiso 0.36(8) 1 calc R U P B 1
C62 C 0.979(2) 1.038(5) 0.364(3) 0.070(9) Uani 0.36(8) 1 d G . P B 1
H62A H 1.015971 1.002735 0.381131 0.084 Uiso 0.36(8) 1 calc R U P B 1
C63 C 0.938(2) 1.014(6) 0.302(3) 0.061(7) Uani 0.36(8) 1 d G . P B 1
H63A H 0.947384 0.963165 0.276270 0.074 Uiso 0.36(8) 1 calc R U P B 1
C58' C 0.8949(15) 1.057(4) 0.2727(11) 0.039(6) Uani 0.64(8) 1 d DG . P B 2
C59' C 0.8835(16) 1.122(4) 0.3170(10) 0.038(6) Uani 0.64(8) 1 d G . P B 2
H59B H 0.846943 1.159172 0.303975 0.045 Uiso 0.64(8) 1 calc R U P B 2
C60' C 0.9254(17) 1.134(4) 0.3802(9) 0.050(8) Uani 0.64(8) 1 d G . P B 2
H60B H 0.917561 1.179214 0.410474 0.060 Uiso 0.64(8) 1 calc R U P B 2
C61' C 0.9788(15) 1.081(4) 0.3992(9) 0.056(9) Uani 0.64(8) 1 d G . P B 2
H61B H 1.007506 1.088677 0.442453 0.067 Uiso 0.64(8) 1 calc R U P B 2
C62' C 0.9903(14) 1.015(4) 0.3550(14) 0.070(9) Uani 0.64(8) 1 d G . P B 2
H62B H 1.026833 0.978096 0.367934 0.084 Uiso 0.64(8) 1 calc R U P B 2
C63' C 0.9484(15) 1.003(4) 0.2917(15) 0.061(7) Uani 0.64(8) 1 d G . P B 2
H63B H 0.956215 0.958050 0.261435 0.074 Uiso 0.64(8) 1 calc R U P B 2
C64 C 0.8309(5) 0.9185(11) 0.2211(6) 0.034(3) Uani 1 1 d . . . . .
Na1 Na 0.8871(3) 0.6974(5) 0.2102(4) 0.095(3) Uani 1 1 d D U . . .
O1S O 0.7982(4) 0.6252(7) 0.1377(4) 0.055(3) Uani 1 1 d D U . . .
C1S C 0.7468(5) 0.6926(10) 0.1141(7) 0.051(4) Uani 1 1 d D U . . .
H1SA H 0.714410 0.659092 0.078794 0.077 Uiso 1 1 calc R U . . .
H1SB H 0.758294 0.754786 0.096855 0.077 Uiso 1 1 calc R U . . .
H1SC H 0.733233 0.709391 0.150557 0.077 Uiso 1 1 calc R U . . .
O2S O 0.8964(10) 0.677(2) 0.1057(8) 0.087(5) Uani 0.58(2) 1 d D U P C 1
C2S C 0.8090(10) 0.5737(15) 0.0843(11) 0.071(6) Uani 0.58(2) 1 d D U P C 1
H2SA H 0.770231 0.555096 0.050162 0.085 Uiso 0.58(2) 1 calc R U P C 1
H2SB H 0.831434 0.510491 0.101201 0.085 Uiso 0.58(2) 1 calc R U P C 1
C3S C 0.8432(10) 0.637(3) 0.0539(9) 0.074(8) Uani 0.58(2) 1 d D U P C 1
H3SA H 0.855273 0.595444 0.022516 0.088 Uiso 0.58(2) 1 calc R U P C 1
H3SB H 0.817958 0.693140 0.029236 0.088 Uiso 0.58(2) 1 calc R U P C 1
C4S C 0.9345(11) 0.725(2) 0.0728(14) 0.076(7) Uani 0.58(2) 1 d D U P C 1
H4SA H 0.918453 0.792183 0.056607 0.113 Uiso 0.58(2) 1 calc R U P C 1
H4SB H 0.934827 0.683154 0.035609 0.113 Uiso 0.58(2) 1 calc R U P C 1
H4SC H 0.975436 0.732086 0.104562 0.113 Uiso 0.58(2) 1 calc R U P C 1
O2Q O 0.9128(12) 0.671(2) 0.1173(11) 0.087(5) Uani 0.42(2) 1 d D U P C 2
C2Q C 0.8164(12) 0.594(2) 0.0827(13) 0.071(6) Uani 0.42(2) 1 d D U P C 2
H2QA H 0.780551 0.581086 0.042988 0.085 Uiso 0.42(2) 1 calc R U P C 2
H2QB H 0.840147 0.531076 0.094199 0.085 Uiso 0.42(2) 1 calc R U P C 2
C3Q C 0.8527(12) 0.676(3) 0.0687(14) 0.074(8) Uani 0.42(2) 1 d D U P C 2
H3QA H 0.853973 0.667398 0.023719 0.088 Uiso 0.42(2) 1 calc R U P C 2
H3QB H 0.834745 0.742594 0.070995 0.088 Uiso 0.42(2) 1 calc R U P C 2
C4Q C 0.9445(15) 0.767(3) 0.122(2) 0.076(7) Uani 0.42(2) 1 d D U P C 2
H4QA H 0.984900 0.760897 0.154646 0.113 Uiso 0.42(2) 1 calc R U P C 2
H4QB H 0.947235 0.782379 0.078409 0.113 Uiso 0.42(2) 1 calc R U P C 2
H4QC H 0.922697 0.820575 0.134271 0.113 Uiso 0.42(2) 1 calc R U P C 2
O3S O 0.9773(9) 0.723(2) 0.2989(11) 0.083(7) Uani 0.381(13) 1 d D U P C 1
O4S O 0.906(2) 0.588(2) 0.3005(11) 0.161(13) Uani 0.381(13) 1 d D U P C 1
C5S C 1.022(3) 0.642(5) 0.306(3) 0.142(18) Uani 0.381(13) 1 d D U P C 1
H5SA H 1.031522 0.637444 0.266290 0.213 Uiso 0.381(13) 1 calc R U P C 1
H5SB H 1.057901 0.656750 0.344336 0.213 Uiso 0.381(13) 1 calc R U P C 1
H5SC H 1.004795 0.577115 0.313732 0.213 Uiso 0.381(13) 1 calc R U P C 1
C6S C 0.963(2) 0.729(2) 0.3587(18) 0.109(13) Uani 0.381(13) 1 d D U P C 1
H6SA H 0.932100 0.781531 0.354081 0.131 Uiso 0.381(13) 1 calc R U P C 1
H6SB H 0.998948 0.746013 0.397126 0.131 Uiso 0.381(13) 1 calc R U P C 1
C7S C 0.9396(15) 0.627(2) 0.3678(12) 0.045(6) Uani 0.381(13) 1 d D U P C 1
H7SA H 0.973148 0.581692 0.391608 0.054 Uiso 0.381(13) 1 calc R U P C 1
H7SB H 0.912895 0.633365 0.393677 0.054 Uiso 0.381(13) 1 calc R U P C 1
C8S C 0.8749(16) 0.495(3) 0.3087(16) 0.052(7) Uani 0.381(13) 1 d D U P C 1
H8SA H 0.892167 0.471667 0.354580 0.078 Uiso 0.381(13) 1 calc R U P C 1
H8SB H 0.879588 0.442205 0.279115 0.078 Uiso 0.381(13) 1 calc R U P C 1
H8SC H 0.832299 0.509671 0.297889 0.078 Uiso 0.381(13) 1 calc R U P C 1
O3Q O 0.9875(8) 0.753(2) 0.2660(17) 0.083(7) Uani 0.366(18) 1 d D U P C 2
O4Q O 0.9374(14) 0.569(2) 0.2831(14) 0.161(13) Uani 0.366(18) 1 d D U P C 2
C5Q C 1.030(2) 0.812(5) 0.244(4) 0.142(18) Uani 0.366(18) 1 d D U P C 2
H5QA H 1.007771 0.863648 0.212190 0.213 Uiso 0.366(18) 1 calc R U P C 2
H5QB H 1.059387 0.845270 0.282383 0.213 Uiso 0.366(18) 1 calc R U P C 2
H5QC H 1.050501 0.766894 0.223282 0.213 Uiso 0.366(18) 1 calc R U P C 2
C6Q C 1.0234(12) 0.677(3) 0.314(2) 0.109(13) Uani 0.366(18) 1 d D U P C 2
H6QA H 1.042275 0.628897 0.291848 0.131 Uiso 0.366(18) 1 calc R U P C 2
H6QB H 1.055455 0.710419 0.350395 0.131 Uiso 0.366(18) 1 calc R U P C 2
C7Q C 0.9824(15) 0.622(3) 0.3399(14) 0.045(6) Uani 0.366(18) 1 d D U P C 2
H7QA H 0.962341 0.669901 0.360319 0.054 Uiso 0.366(18) 1 calc R U P C 2
H7QB H 1.005023 0.572151 0.373824 0.054 Uiso 0.366(18) 1 calc R U P C 2
C8Q C 0.8953(16) 0.516(3) 0.308(2) 0.052(7) Uani 0.366(18) 1 d D U P C 2
H8QA H 0.916375 0.460888 0.337694 0.078 Uiso 0.366(18) 1 calc R U P C 2
H8QB H 0.862353 0.487567 0.270847 0.078 Uiso 0.366(18) 1 calc R U P C 2
H8QC H 0.879386 0.563510 0.332361 0.078 Uiso 0.366(18) 1 calc R U P C 2
O3Z O 0.9884(10) 0.749(4) 0.239(2) 0.083(7) Uani 0.253(18) 1 d D U P C 3
O4Z O 0.9421(17) 0.596(3) 0.2993(16) 0.161(13) Uani 0.253(18) 1 d D U P C 3
C5Z C 1.030(3) 0.816(8) 0.221(4) 0.142(18) Uani 0.253(18) 1 d D U P C 3
H5ZA H 1.009774 0.841927 0.176343 0.213 Uiso 0.253(18) 1 calc R U P C 3
H5ZB H 1.041765 0.872387 0.252343 0.213 Uiso 0.253(18) 1 calc R U P C 3
H5ZC H 1.065379 0.777265 0.222832 0.213 Uiso 0.253(18) 1 calc R U P C 3
C6Z C 1.0207(15) 0.712(5) 0.307(3) 0.109(13) Uani 0.253(18) 1 d D U P C 3
H6ZA H 1.047926 0.764260 0.333984 0.131 Uiso 0.253(18) 1 calc R U P C 3
H6ZB H 1.044523 0.650706 0.306074 0.131 Uiso 0.253(18) 1 calc R U P C 3
C7Z C 0.974(2) 0.686(4) 0.335(2) 0.045(6) Uani 0.253(18) 1 d D U P C 3
H7ZA H 0.992345 0.672019 0.383051 0.054 Uiso 0.253(18) 1 calc R U P C 3
H7ZB H 0.945638 0.743640 0.328977 0.054 Uiso 0.253(18) 1 calc R U P C 3
C8Z C 0.8838(19) 0.590(4) 0.308(3) 0.052(7) Uani 0.253(18) 1 d D U P C 3
H8ZA H 0.883598 0.532229 0.336139 0.078 Uiso 0.253(18) 1 calc R U P C 3
H8ZB H 0.852105 0.581387 0.264582 0.078 Uiso 0.253(18) 1 calc R U P C 3
H8ZC H 0.876835 0.652502 0.328387 0.078 Uiso 0.253(18) 1 calc R U P C 3
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 O2 94.8(3) . . ?
O1 Ga1 N2 118.6(4) . . ?
O2 Ga1 N2 123.8(4) . . ?
O1 Ga1 N1 118.3(4) . . ?
O2 Ga1 N1 112.1(4) . . ?
N2 Ga1 N1 91.2(4) . . ?
C37 O1 Ga1 128.1(7) . . ?
C64 O2 Ga1 123.1(8) . . ?
C64 O3 Na1 148.8(9) . . ?
C1 N1 C13 122.5(10) . . ?
C1 N1 Ga1 105.8(8) . . ?
C13 N1 Ga1 131.3(7) . . ?
C2 N2 C25 119.1(9) . . ?
C2 N2 Ga1 105.6(8) . . ?
C25 N2 Ga1 134.2(8) . . ?
C2 C1 N1 118.9(11) . . ?
C2 C1 C5 108.8(11) . . ?
N1 C1 C5 132.2(11) . . ?
C1 C2 N2 118.5(10) . . ?
C1 C2 C3 110.9(11) . . ?
N2 C2 C3 130.6(12) . . ?
C12 C3 C4 116.0(11) . . ?
C12 C3 C2 138.9(13) . . ?
C4 C3 C2 105.1(10) . . ?
C9 C4 C3 126.7(12) . . ?
C9 C4 C5 122.9(13) . . ?
C3 C4 C5 110.4(11) . . ?
C6 C5 C4 117.8(12) . . ?
C6 C5 C1 137.3(12) . . ?
C4 C5 C1 104.9(11) . . ?
C5 C6 C7 119.4(13) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 C6 121.7(15) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 120.7(14) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C8 117.5(12) . . ?
C4 C9 C10 114.8(13) . . ?
C8 C9 C10 127.6(13) . . ?
C11 C10 C9 119.5(12) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 124.1(13) . . ?
C10 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C3 C12 C11 118.9(13) . . ?
C3 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C18 C13 C14 121.2(11) . . ?
C18 C13 N1 120.0(11) . . ?
C14 C13 N1 118.8(11) . . ?
C15 C14 C13 118.0(12) . . ?
C15 C14 C19 122.7(11) . . ?
C13 C14 C19 119.2(10) . . ?
C16 C15 C14 121.4(12) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 120.2(12) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 121.9(13) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C17 C18 C13 117.3(12) . . ?
C17 C18 C22 121.2(13) . . ?
C13 C18 C22 121.4(12) . . ?
C20 C19 C14 112.5(12) . . ?
C20 C19 C21 110.9(12) . . ?
C14 C19 C21 111.3(10) . . ?
C20 C19 H19A 107.2 . . ?
C14 C19 H19A 107.2 . . ?
C21 C19 H19A 107.2 . . ?
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 . . ?
C18 C22 C23 109.2(11) . . ?
C18 C22 C24 111.4(15) . . ?
C23 C22 C24 110.5(13) . . ?
C18 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C24 C22 H22A 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 N2 120.5(12) . . ?
C30 C25 C26 120.7(12) . . ?
N2 C25 C26 118.9(12) . . ?
C27 C26 C25 118.7(13) . . ?
C27 C26 C31 120.0(15) . . ?
C25 C26 C31 121.2(14) . . ?
C26 C27 C28 122.1(14) . . ?
C26 C27 H27A 119.0 . . ?
C28 C27 H27A 119.0 . . ?
C27 C28 C29 119.7(13) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C28 C29 C30 119.4(14) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C25 C30 C29 119.1(13) . . ?
C25 C30 C34 119.7(12) . . ?
C29 C30 C34 121.2(13) . . ?
C32 C31 C26 113.6(14) . . ?
C32 C31 C33 108.2(13) . . ?
C26 C31 C33 109.8(14) . . ?
C32 C31 H31A 108.3 . . ?
C26 C31 H31A 108.3 . . ?
C33 C31 H31A 108.3 . . ?
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 . . ?
C30 C34 C36 113.3(15) . . ?
C30 C34 C35 111.0(15) . . ?
C36 C34 C35 111.5(14) . . ?
C30 C34 C35' 121(5) . . ?
C30 C34 C36' 102(5) . . ?
C35' C34 C36' 110.6(18) . . ?
C30 C34 H34A 106.9 . . ?
C36 C34 H34A 106.9 . . ?
C35 C34 H34A 106.9 . . ?
C30 C34 H34' 107.4 . . ?
C35' C34 H34' 107.4 . . ?
C36' C34 H34' 107.4 . . ?
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 . . ?
C34 C35' H35D 109.5 . . ?
C34 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34 C36' H36D 109.5 . . ?
C34 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C34 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
O1 C37 C38 117.7(10) . . ?
O1 C37 C51 117.1(10) . . ?
C38 C37 C51 125.2(11) . . ?
C37 C38 C39 122.3(11) . . ?
C37 C38 C45 123.1(11) . . ?
C39 C38 C45 114.6(11) . . ?
C40 C39 C44 116.7(12) . . ?
C40 C39 C38 123.5(11) . . ?
C44 C39 C38 119.8(12) . . ?
C39 C40 C41 121.3(12) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C42 C41 C40 121.6(15) . . ?
C42 C41 H41A 119.2 . . ?
C40 C41 H41A 119.2 . . ?
C41 C42 C43 117.8(15) . . ?
C41 C42 H42A 121.1 . . ?
C43 C42 H42A 121.1 . . ?
C44 C43 C42 120.6(13) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C43 C44 C39 122.0(13) . . ?
C43 C44 H44A 119.0 . . ?
C39 C44 H44A 119.0 . . ?
C46 C45 C50 119.5(12) . . ?
C46 C45 C38 122.4(11) . . ?
C50 C45 C38 117.6(11) . . ?
C45 C46 C47 119.9(13) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 120.1(13) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C49 C48 C47 119.4(14) . . ?
C49 C48 H48A 120.3 . . ?
C47 C48 H48A 120.3 . . ?
C48 C49 C50 121.1(14) . . ?
C48 C49 H49A 119.4 . . ?
C50 C49 H49A 119.4 . . ?
C49 C50 C45 119.7(12) . . ?
C49 C50 H50A 120.2 . . ?
C45 C50 H50A 120.2 . . ?
C58' C51 C37 116(2) . . ?
C58 C51 C37 105(3) . . ?
C58' C51 C64 100(2) . . ?
C58 C51 C64 101(4) . . ?
C37 C51 C64 114.6(11) . . ?
C58' C51 C52 111.8(19) . . ?
C58 C51 C52 123(3) . . ?
C37 C51 C52 108.1(10) . . ?
C64 C51 C52 105.7(10) . . ?
C57 C52 C53 118.5(12) . . ?
C57 C52 C51 124.1(12) . . ?
C53 C52 C51 117.4(11) . . ?
C52 C53 C54 121.4(12) . . ?
C52 C53 H53A 119.3 . . ?
C54 C53 H53A 119.3 . . ?
C53 C54 C55 118.4(13) . . ?
C53 C54 H54A 120.8 . . ?
C55 C54 H54A 120.8 . . ?
C56 C55 C54 121.2(13) . . ?
C56 C55 H55A 119.4 . . ?
C54 C55 H55A 119.4 . . ?
C55 C56 C57 119.1(14) . . ?
C55 C56 H56A 120.5 . . ?
C57 C56 H56A 120.5 . . ?
C52 C57 C56 121.3(14) . . ?
C52 C57 H57A 119.4 . . ?
C56 C57 H57A 119.4 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C51 126(4) . . ?
C63 C58 C51 114(4) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C58 C63 H63A 120.0 . . ?
C59' C58' C63' 120.0 . . ?
C59' C58' C51 118(2) . . ?
C63' C58' C51 121(2) . . ?
C58' C59' C60' 120.0 . . ?
C58' C59' H59B 120.0 . . ?
C60' C59' H59B 120.0 . . ?
C59' C60' C61' 120.0 . . ?
C59' C60' H60B 120.0 . . ?
C61' C60' H60B 120.0 . . ?
C60' C61' C62' 120.0 . . ?
C60' C61' H61B 120.0 . . ?
C62' C61' H61B 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C63' C62' H62B 120.0 . . ?
C61' C62' H62B 120.0 . . ?
C62' C63' C58' 120.0 . . ?
C62' C63' H63B 120.0 . . ?
C58' C63' H63B 120.0 . . ?
O3 C64 O2 120.6(13) . . ?
O3 C64 C51 120.2(12) . . ?
O2 C64 C51 118.3(12) . . ?
O3 Na1 O2Q 105.2(9) . . ?
O3 Na1 O4Z 134.6(12) . . ?
O3 Na1 O4Q 146.2(10) . . ?
O2Q Na1 O4Q 104.0(13) . . ?
O3 Na1 O4S 128.0(14) . . ?
O3 Na1 O3S 98.7(8) . . ?
O4S Na1 O3S 63.7(11) . . ?
O3 Na1 O1S 95.3(4) . . ?
O2Q Na1 O1S 79.3(7) . . ?
O4Z Na1 O1S 115.4(11) . . ?
O4Q Na1 O1S 106.4(8) . . ?
O4S Na1 O1S 99.6(9) . . ?
O3S Na1 O1S 162.8(8) . . ?
O3 Na1 O2S 100.0(8) . . ?
O4S Na1 O2S 132.0(15) . . ?
O3S Na1 O2S 115.4(9) . . ?
O1S Na1 O2S 71.5(6) . . ?
O3 Na1 O3Z 94.1(14) . . ?
O4Z Na1 O3Z 74.0(15) . . ?
O1S Na1 O3Z 152.7(13) . . ?
O3 Na1 O3Q 92.3(9) . . ?
O2Q Na1 O3Q 87.6(12) . . ?
O4Q Na1 O3Q 72.3(11) . . ?
O1S Na1 O3Q 166.2(11) . . ?
C2S O1S C1S 112.0(12) . . ?
C1S O1S C2Q 109.9(13) . . ?
C2S O1S Na1 110.5(10) . . ?
C1S O1S Na1 115.9(8) . . ?
C2Q O1S Na1 101.4(12) . . ?
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 . . ?
C3S O2S C4S 107.6(13) . . ?
C3S O2S Na1 115.1(10) . . ?
C4S O2S Na1 133.5(16) . . ?
O1S C2S C3S 112.1(12) . . ?
O1S C2S H2SA 109.2 . . ?
C3S C2S H2SA 109.2 . . ?
O1S C2S H2SB 109.2 . . ?
C3S C2S H2SB 109.2 . . ?
H2SA C2S H2SB 107.9 . . ?
O2S C3S C2S 109.3(13) . . ?
O2S C3S H3SA 109.8 . . ?
C2S C3S H3SA 109.8 . . ?
O2S C3S H3SB 109.8 . . ?
C2S C3S H3SB 109.8 . . ?
H3SA C3S H3SB 108.3 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3Q O2Q C4Q 111.2(17) . . ?
C3Q O2Q Na1 97.1(15) . . ?
C4Q O2Q Na1 96(2) . . ?
O1S C2Q C3Q 109.1(14) . . ?
O1S C2Q Na1 50.1(9) . . ?
C3Q C2Q Na1 71.2(10) . . ?
O1S C2Q H2QA 109.9 . . ?
C3Q C2Q H2QA 109.9 . . ?
Na1 C2Q H2QA 155.3 . . ?
O1S C2Q H2QB 109.9 . . ?
C3Q C2Q H2QB 109.9 . . ?
Na1 C2Q H2QB 93.7 . . ?
H2QA C2Q H2QB 108.3 . . ?
O2Q C3Q C2Q 108.6(14) . . ?
O2Q C3Q Na1 53.0(11) . . ?
C2Q C3Q Na1 79.8(10) . . ?
O2Q C3Q H3QA 110.0 . . ?
C2Q C3Q H3QA 110.0 . . ?
Na1 C3Q H3QA 163.0 . . ?
O2Q C3Q H3QB 110.0 . . ?
C2Q C3Q H3QB 110.0 . . ?
Na1 C3Q H3QB 79.9 . . ?
H3QA C3Q H3QB 108.4 . . ?
O2Q C4Q Na1 53.6(15) . . ?
O2Q C4Q H4QA 109.5 . . ?
Na1 C4Q H4QA 93.8 . . ?
O2Q C4Q H4QB 109.5 . . ?
Na1 C4Q H4QB 155.7 . . ?
H4QA C4Q H4QB 109.5 . . ?
O2Q C4Q H4QC 109.5 . . ?
Na1 C4Q H4QC 67.4 . . ?
H4QA C4Q H4QC 109.5 . . ?
H4QB C4Q H4QC 109.5 . . ?
C6S O3S C5S 109.1(16) . . ?
C6S O3S Na1 107(2) . . ?
C5S O3S Na1 114(3) . . ?
C8S O4S C7S 107.2(15) . . ?
C8S O4S Na1 131(2) . . ?
C7S O4S Na1 118.3(15) . . ?
O3S C5S H5SA 109.5 . . ?
O3S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O3S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O3S C6S C7S 106.7(13) . . ?
O3S C6S Na1 46.2(15) . . ?
C7S C6S Na1 84.8(12) . . ?
O3S C6S H6SA 110.4 . . ?
C7S C6S H6SA 110.4 . . ?
Na1 C6S H6SA 81.4 . . ?
O3S C6S H6SB 110.4 . . ?
C7S C6S H6SB 110.4 . . ?
Na1 C6S H6SB 156.2 . . ?
H6SA C6S H6SB 108.6 . . ?
O4S C7S C6S 106.6(13) . . ?
O4S C7S H7SA 110.4 . . ?
C6S C7S H7SA 110.4 . . ?
O4S C7S H7SB 110.4 . . ?
C6S C7S H7SB 110.4 . . ?
H7SA C7S H7SB 108.6 . . ?
O4S C8S H8SA 109.5 . . ?
O4S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
O4S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C6Q O3Q C5Q 106.9(16) . . ?
C6Q O3Q Na1 112.2(18) . . ?
C5Q O3Q Na1 133(3) . . ?
C8Q O4Q C7Q 107.9(16) . . ?
C8Q O4Q Na1 110(3) . . ?
C7Q O4Q Na1 105.4(19) . . ?
O3Q C5Q H5QA 109.5 . . ?
O3Q C5Q H5QB 109.5 . . ?
H5QA C5Q H5QB 109.5 . . ?
O3Q C5Q H5QC 109.5 . . ?
H5QA C5Q H5QC 109.5 . . ?
H5QB C5Q H5QC 109.5 . . ?
C7Q C6Q O3Q 107.5(15) . . ?
C7Q C6Q H6QA 110.2 . . ?
O3Q C6Q H6QA 110.2 . . ?
C7Q C6Q H6QB 110.2 . . ?
O3Q C6Q H6QB 110.2 . . ?
H6QA C6Q H6QB 108.5 . . ?
C6Q C7Q O4Q 107.3(15) . . ?
C6Q C7Q Na1 82.6(11) . . ?
O4Q C7Q Na1 46.9(13) . . ?
C6Q C7Q H7QA 110.3 . . ?
O4Q C7Q H7QA 110.3 . . ?
Na1 C7Q H7QA 83.1 . . ?
C6Q C7Q H7QB 110.3 . . ?
O4Q C7Q H7QB 110.3 . . ?
Na1 C7Q H7QB 157.1 . . ?
H7QA C7Q H7QB 108.5 . . ?
O4Q C8Q H8QA 109.5 . . ?
O4Q C8Q H8QB 109.5 . . ?
H8QA C8Q H8QB 109.5 . . ?
O4Q C8Q H8QC 109.5 . . ?
H8QA C8Q H8QC 109.5 . . ?
H8QB C8Q H8QC 109.5 . . ?
C5Z O3Z C6Z 107.4(16) . . ?
C5Z O3Z Na1 145(3) . . ?
C6Z O3Z Na1 106.8(18) . . ?
C8Z O4Z C7Z 108.0(17) . . ?
C8Z O4Z Na1 81(3) . . ?
C7Z O4Z Na1 90(2) . . ?
O3Z C5Z H5ZA 109.5 . . ?
O3Z C5Z H5ZB 109.5 . . ?
H5ZA C5Z H5ZB 109.5 . . ?
O3Z C5Z H5ZC 109.5 . . ?
H5ZA C5Z H5ZC 109.5 . . ?
H5ZB C5Z H5ZC 109.5 . . ?
O3Z C6Z C7Z 106.1(15) . . ?
O3Z C6Z H6ZA 110.5 . . ?
C7Z C6Z H6ZA 110.5 . . ?
O3Z C6Z H6ZB 110.5 . . ?
C7Z C6Z H6ZB 110.5 . . ?
H6ZA C6Z H6ZB 108.7 . . ?
O4Z C7Z C6Z 106.6(15) . . ?
O4Z C7Z Na1 57.5(16) . . ?
C6Z C7Z Na1 90.0(12) . . ?
O4Z C7Z H7ZA 110.4 . . ?
C6Z C7Z H7ZA 110.4 . . ?
Na1 C7Z H7ZA 159.2 . . ?
O4Z C7Z H7ZB 110.4 . . ?
C6Z C7Z H7ZB 110.4 . . ?
Na1 C7Z H7ZB 65.7 . . ?
H7ZA C7Z H7ZB 108.6 . . ?
O4Z C8Z Na1 64(2) . . ?
O4Z C8Z H8ZA 109.5 . . ?
Na1 C8Z H8ZA 162.3 . . ?
O4Z C8Z H8ZB 109.5 . . ?
Na1 C8Z H8ZB 61.2 . . ?
H8ZA C8Z H8ZB 109.5 . . ?
O4Z C8Z H8ZC 109.5 . . ?
Na1 C8Z H8ZC 88.1 . . ?
H8ZA C8Z H8ZC 109.5 . . ?
H8ZB C8Z H8ZC 109.5 . . ?
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 1.829(8) . ?
Ga1 O2 1.886(8) . ?
Ga1 N2 1.887(9) . ?
Ga1 N1 1.894(10) . ?
O1 C37 1.333(13) . ?
O2 C64 1.307(15) . ?
O3 C64 1.198(15) . ?
O3 Na1 2.175(12) . ?
N1 C1 1.385(15) . ?
N1 C13 1.429(14) . ?
N2 C2 1.399(15) . ?
N2 C25 1.408(15) . ?
C1 C2 1.363(17) . ?
C1 C5 1.462(17) . ?
C2 C3 1.442(16) . ?
C3 C12 1.385(16) . ?
C3 C4 1.421(17) . ?
C4 C9 1.383(18) . ?
C4 C5 1.440(17) . ?
C5 C6 1.369(19) . ?
C6 C7 1.440(19) . ?
C6 H6A 0.9500 . ?
C7 C8 1.35(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.42(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.44(2) . ?
C10 C11 1.35(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.414(19) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.402(17) . ?
C13 C14 1.408(17) . ?
C14 C15 1.379(16) . ?
C14 C19 1.520(19) . ?
C15 C16 1.377(18) . ?
C15 H15A 0.9500 . ?
C16 C17 1.348(19) . ?
C16 H16A 0.9500 . ?
C17 C18 1.400(18) . ?
C17 H17A 0.9500 . ?
C18 C22 1.53(2) . ?
C19 C20 1.499(17) . ?
C19 C21 1.532(18) . ?
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 1.53(2) . ?
C22 C24 1.56(2) . ?
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 1.394(19) . ?
C25 C26 1.410(18) . ?
C26 C27 1.368(19) . ?
C26 C31 1.520(16) . ?
C27 C28 1.38(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.40(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.418(19) . ?
C29 H29A 0.9500 . ?
C30 C34 1.52(2) . ?
C31 C32 1.52(2) . ?
C31 C33 1.55(2) . ?
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 1.529(15) . ?
C34 C35 1.532(15) . ?
C34 C35' 1.532(15) . ?
C34 C36' 1.533(16) . ?
C34 H34A 1.0000 . ?
C34 H34' 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 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 C38 1.381(17) . ?
C37 C51 1.556(17) . ?
C38 C39 1.471(17) . ?
C38 C45 1.512(17) . ?
C39 C40 1.361(18) . ?
C39 C44 1.400(17) . ?
C40 C41 1.397(19) . ?
C40 H40A 0.9500 . ?
C41 C42 1.36(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.39(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.370(19) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.379(18) . ?
C45 C50 1.381(17) . ?
C46 C47 1.386(19) . ?
C46 H46A 0.9500 . ?
C47 C48 1.38(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.36(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.380(18) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C58' 1.559(16) . ?
C51 C58 1.558(16) . ?
C51 C64 1.555(18) . ?
C51 C52 1.556(18) . ?
C52 C57 1.383(18) . ?
C52 C53 1.383(17) . ?
C53 C54 1.385(15) . ?
C53 H53A 0.9500 . ?
C54 C55 1.393(19) . ?
C54 H54A 0.9500 . ?
C55 C56 1.37(2) . ?
C55 H55A 0.9500 . ?
C56 C57 1.39(2) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59A 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C58' C59' 1.3900 . ?
C58' C63' 1.3900 . ?
C59' C60' 1.3900 . ?
C59' H59B 0.9500 . ?
C60' C61' 1.3900 . ?
C60' H60B 0.9500 . ?
C61' C62' 1.3900 . ?
C61' H61B 0.9500 . ?
C62' C63' 1.3900 . ?
C62' H62B 0.9500 . ?
C63' H63B 0.9500 . ?
Na1 O2Q 2.328(16) . ?
Na1 O4Z 2.335(17) . ?
Na1 O4Q 2.339(17) . ?
Na1 O4S 2.345(16) . ?
Na1 O3S 2.347(15) . ?
Na1 O1S 2.351(9) . ?
Na1 O2S 2.365(14) . ?
Na1 O3Z 2.374(16) . ?
Na1 O3Q 2.386(15) . ?
O1S C2S 1.443(14) . ?
O1S C1S 1.454(11) . ?
O1S C2Q 1.465(15) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S C3S 1.463(15) . ?
O2S C4S 1.486(15) . ?
C2S C3S 1.47(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O2Q C3Q 1.451(16) . ?
O2Q C4Q 1.462(16) . ?
C2Q C3Q 1.48(2) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9800 . ?
C4Q H4QB 0.9800 . ?
C4Q H4QC 0.9800 . ?
O3S C6S 1.454(16) . ?
O3S C5S 1.477(16) . ?
O4S C8S 1.476(16) . ?
O4S C7S 1.488(15) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.49(2) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O3Q C6Q 1.480(16) . ?
O3Q C5Q 1.487(16) . ?
O4Q C8Q 1.478(16) . ?
O4Q C7Q 1.489(17) . ?
C5Q H5QA 0.9800 . ?
C5Q H5QB 0.9800 . ?
C5Q H5QC 0.9800 . ?
C6Q C7Q 1.48(2) . ?
C6Q H6QA 0.9900 . ?
C6Q H6QB 0.9900 . ?
C7Q H7QA 0.9900 . ?
C7Q H7QB 0.9900 . ?
C8Q H8QA 0.9800 . ?
C8Q H8QB 0.9800 . ?
C8Q H8QC 0.9800 . ?
O3Z C5Z 1.478(17) . ?
O3Z C6Z 1.483(17) . ?
O4Z C8Z 1.470(17) . ?
O4Z C7Z 1.481(17) . ?
C5Z H5ZA 0.9800 . ?
C5Z H5ZB 0.9800 . ?
C5Z H5ZC 0.9800 . ?
C6Z C7Z 1.49(2) . ?
C6Z H6ZA 0.9900 . ?
C6Z H6ZB 0.9900 . ?
C7Z H7ZA 0.9900 . ?
C7Z H7ZB 0.9900 . ?
C8Z H8ZA 0.9800 . ?
C8Z H8ZB 0.9800 . ?
C8Z H8ZC 0.9800 . ?
