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#$Date: 2021-07-05 20:40:26 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707485.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_7707485
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            'C97 H130 Ga2 N4 Na2 O10'
_chemical_formula_weight         1697.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 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                 100.355(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7044(13)
_cell_length_b                   15.9646(10)
_cell_length_c                   28.8066(13)
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2440
_cell_measurement_theta_min      3.2510
_cell_volume                     9366.6(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 0.998
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21670
_diffrn_reflns_point_group_measured_fraction_full 0.708
_diffrn_reflns_point_group_measured_fraction_max 0.708
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       plate
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 2458 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     1044
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0944P)²+28.2874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.419
_reflns_Friedel_fraction_full    0.418
_reflns_Friedel_fraction_max     0.418
_reflns_number_gt                9235
_reflns_number_total             11721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01199e25.cif
_cod_data_source_block           gabiannaco3
_cod_depositor_comments
'Adding full bibliography for 7707480--7707489.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7707485
_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   0.699
_shelx_estimated_absorpt_t_max   0.916
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'
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 0.54769(9) 1.33802(6) 0.47342(7) 0.0452(3) Uani 1 1 d . U . . .
Ga2 Ga 0.54510(9) 1.23359(7) 0.56447(7) 0.0471(3) Uani 1 1 d . U . . .
Na1 Na 0.4010(2) 1.2119(3) 0.37865(15) 0.0646(11) Uani 1 1 d . U . . .
Na2 Na 0.4681(8) 1.0351(9) 0.5111(6) 0.085(3) Uani 0.458(6) 1 d D U P A 1
Na2' Na 0.4411(6) 1.0276(8) 0.5125(5) 0.085(3) Uani 0.542(6) 1 d D U P A 2
O1 O 0.5715(3) 1.3217(4) 0.5352(2) 0.0487(15) Uani 1 1 d . U . . .
O2 O 0.4811(3) 1.2552(4) 0.4519(2) 0.0481(16) Uani 1 1 d . U . . .
O3 O 0.4990(3) 1.1641(4) 0.5146(2) 0.0521(16) Uani 1 1 d . U . . .
O4 O 0.4302(4) 1.1326(5) 0.4485(3) 0.071(2) Uani 1 1 d . U . . .
N1 N 0.5177(4) 1.4474(5) 0.4529(3) 0.0486(19) Uani 1 1 d . U . . .
N2 N 0.6038(4) 1.3368(6) 0.4279(4) 0.062(3) Uani 1 1 d . U . . .
N3 N 0.6086(4) 1.1670(6) 0.6037(3) 0.061(2) Uani 1 1 d . U . . .
N4 N 0.4912(4) 1.2346(5) 0.6119(3) 0.049(2) Uani 1 1 d . U . . .
C1 C 0.5521(5) 1.4686(7) 0.4167(4) 0.060(3) Uani 1 1 d . U . . .
C2 C 0.5959(6) 1.4111(7) 0.4046(4) 0.067(3) Uani 1 1 d . U . . .
C3 C 0.6198(7) 1.4427(9) 0.3623(5) 0.090(4) Uani 1 1 d . U . . .
C4 C 0.5882(8) 1.5197(9) 0.3521(5) 0.099(4) Uani 1 1 d . U . . .
C5 C 0.5446(7) 1.5382(8) 0.3839(4) 0.076(3) Uani 1 1 d . U . . .
C6 C 0.5071(8) 1.6103(9) 0.3760(5) 0.088(4) Uani 1 1 d . U . . .
H6A H 0.477678 1.624959 0.396459 0.105 Uiso 1 1 calc R U . . .
C7 C 0.5131(9) 1.6616(10) 0.3374(6) 0.110(5) Uani 1 1 d . U . . .
H7A H 0.486115 1.709921 0.331286 0.132 Uiso 1 1 calc R U . . .
C8 C 0.5582(11) 1.6432(13) 0.3073(7) 0.131(6) Uani 1 1 d . U . . .
H8A H 0.562822 1.680036 0.282224 0.157 Uiso 1 1 calc R U . . .
C9 C 0.5965(10) 1.5687(12) 0.3150(6) 0.118(5) Uani 1 1 d . U . . .
C10 C 0.6408(11) 1.5378(15) 0.2837(7) 0.141(7) Uani 1 1 d . U . . .
H10A H 0.646217 1.566887 0.255916 0.169 Uiso 1 1 calc R U . . .
C11 C 0.6739(10) 1.4636(15) 0.2974(8) 0.148(7) Uani 1 1 d . U . . .
H11A H 0.706263 1.445550 0.280098 0.177 Uiso 1 1 calc R U . . .
C12 C 0.6628(8) 1.4153(11) 0.3341(6) 0.111(5) Uani 1 1 d . U . . .
H12A H 0.684543 1.362964 0.340289 0.134 Uiso 1 1 calc R U . . .
C13 C 0.4869(4) 1.5115(6) 0.4755(3) 0.045(2) Uani 1 1 d . U . . .
C14 C 0.5226(4) 1.5774(6) 0.4994(3) 0.049(2) Uani 1 1 d . U . . .
C15 C 0.4887(5) 1.6401(6) 0.5189(4) 0.050(2) Uani 1 1 d . U . . .
H15A H 0.512192 1.686767 0.533857 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4210(5) 1.6351(7) 0.5168(4) 0.063(3) Uani 1 1 d . U . . .
H16A H 0.398517 1.677938 0.530331 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3874(5) 1.5686(7) 0.4952(4) 0.068(3) Uani 1 1 d . U . . .
H17A H 0.341392 1.565681 0.494279 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4180(5) 1.5039(6) 0.4740(4) 0.052(2) Uani 1 1 d . U . . .
C19 C 0.5978(5) 1.5821(7) 0.5058(5) 0.068(3) Uani 1 1 d . U . . .
H19A H 0.611245 1.557275 0.477109 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6277(6) 1.5303(8) 0.5473(5) 0.077(3) Uani 1 1 d . U . . .
H20A H 0.607158 1.474856 0.545014 0.116 Uiso 1 1 calc R U . . .
H20B H 0.620724 1.557844 0.576415 0.116 Uiso 1 1 calc R U . . .
H20C H 0.674950 1.524361 0.547755 0.116 Uiso 1 1 calc R U . . .
C21 C 0.6248(7) 1.6724(9) 0.5114(6) 0.100(4) Uani 1 1 d . U . . .
H21A H 0.672122 1.671721 0.511489 0.150 Uiso 1 1 calc R U . . .
H21B H 0.616447 1.696002 0.541116 0.150 Uiso 1 1 calc R U . . .
H21C H 0.602796 1.706663 0.484962 0.150 Uiso 1 1 calc R U . . .
C22 C 0.3776(5) 1.4309(7) 0.4523(4) 0.075(3) Uani 1 1 d D U . . .
H22A H 0.401143 1.402025 0.429431 0.090 Uiso 0.52(4) 1 calc R U P B 1
H22B H 0.409090 1.397017 0.437500 0.090 Uiso 0.48(4) 1 calc R U P B 2
C23 C 0.3740(16) 1.3719(16) 0.4944(9) 0.070(5) Uani 0.52(4) 1 d D U P B 1
H23A H 0.414882 1.376042 0.517477 0.105 Uiso 0.52(4) 1 calc R U P B 1
H23B H 0.368035 1.314029 0.482998 0.105 Uiso 0.52(4) 1 calc R U P B 1
H23C H 0.336922 1.388089 0.509273 0.105 Uiso 0.52(4) 1 calc R U P B 1
C24 C 0.3076(9) 1.4543(18) 0.4273(12) 0.082(6) Uani 0.52(4) 1 d D U P B 1
H24A H 0.309448 1.478863 0.396358 0.123 Uiso 0.52(4) 1 calc R U P B 1
H24B H 0.288654 1.495029 0.446491 0.123 Uiso 0.52(4) 1 calc R U P B 1
H24C H 0.280157 1.403875 0.423074 0.123 Uiso 0.52(4) 1 calc R U P B 1
C23' C 0.3513(16) 1.3687(17) 0.4850(10) 0.070(5) Uani 0.48(4) 1 d D U P B 2
H23D H 0.333471 1.319360 0.466821 0.105 Uiso 0.48(4) 1 calc R U P B 2
H23E H 0.316572 1.395421 0.498795 0.105 Uiso 0.48(4) 1 calc R U P B 2
H23F H 0.387092 1.351417 0.510264 0.105 Uiso 0.48(4) 1 calc R U P B 2
C24' C 0.3250(15) 1.4584(19) 0.4101(10) 0.082(6) Uani 0.48(4) 1 d D U P B 2
H24D H 0.343733 1.500061 0.391377 0.123 Uiso 0.48(4) 1 calc R U P B 2
H24E H 0.287599 1.483041 0.421836 0.123 Uiso 0.48(4) 1 calc R U P B 2
H24F H 0.310156 1.409640 0.390440 0.123 Uiso 0.48(4) 1 calc R U P B 2
C25 C 0.6575(6) 1.2836(8) 0.4217(5) 0.071(3) Uani 1 1 d . U . . .
C26 C 0.7205(7) 1.2989(11) 0.4489(6) 0.099(4) Uani 1 1 d . U . . .
C27 C 0.7727(8) 1.2479(11) 0.4413(7) 0.119(5) Uani 1 1 d . U . . .
H27A H 0.815006 1.254954 0.460057 0.142 Uiso 1 1 calc R U . . .
C28 C 0.7627(8) 1.1870(10) 0.4062(6) 0.109(5) Uani 1 1 d . U . . .
H28A H 0.799118 1.155514 0.399912 0.131 Uiso 1 1 calc R U . . .
C29 C 0.7017(7) 1.1712(9) 0.3805(6) 0.102(5) Uani 1 1 d . U . . .
H29A H 0.695660 1.126798 0.358163 0.122 Uiso 1 1 calc R U . . .
C30 C 0.6484(6) 1.2202(8) 0.3869(5) 0.083(4) Uani 1 1 d . U . . .
C31 C 0.7334(8) 1.3737(12) 0.4845(7) 0.116(5) Uani 1 1 d . U . . .
H31A H 0.689986 1.387399 0.493231 0.139 Uiso 1 1 calc R U . . .
C32 C 0.7749(13) 1.3418(15) 0.5280(9) 0.172(9) Uani 1 1 d . U . . .
H32A H 0.773251 1.380860 0.553993 0.258 Uiso 1 1 calc R U . . .
H32B H 0.820322 1.336446 0.523022 0.258 Uiso 1 1 calc R U . . .
H32C H 0.758693 1.286833 0.535836 0.258 Uiso 1 1 calc R U . . .
C33 C 0.7544(13) 1.4451(17) 0.4668(10) 0.185(10) Uani 1 1 d . U . . .
H33A H 0.757972 1.489443 0.490647 0.277 Uiso 1 1 calc R U . . .
H33B H 0.722982 1.462042 0.438759 0.277 Uiso 1 1 calc R U . . .
H33C H 0.797476 1.435499 0.458169 0.277 Uiso 1 1 calc R U . . .
C34 C 0.5820(6) 1.2010(9) 0.3586(5) 0.081(4) Uani 1 1 d . U . . .
H34A H 0.551855 1.246690 0.365219 0.098 Uiso 1 1 calc R U . . .
C35 C 0.5537(7) 1.1180(10) 0.3736(5) 0.101(4) Uani 1 1 d . U . . .
H35A H 0.556240 1.117544 0.407905 0.151 Uiso 1 1 calc R U . . .
H35B H 0.579165 1.070954 0.364424 0.151 Uiso 1 1 calc R U . . .
H35C H 0.507793 1.112576 0.357995 0.151 Uiso 1 1 calc R U . . .
C36 C 0.5822(9) 1.2024(13) 0.3075(7) 0.125(6) Uani 1 1 d . U . . .
H36A H 0.587601 1.260149 0.297350 0.188 Uiso 1 1 calc R U . . .
H36B H 0.540460 1.179963 0.290561 0.188 Uiso 1 1 calc R U . . .
H36C H 0.618470 1.167976 0.300624 0.188 Uiso 1 1 calc R U . . .
C37 C 0.5866(6) 1.1549(8) 0.6467(4) 0.068(3) Uani 1 1 d . U . . .
C38 C 0.5255(5) 1.1895(7) 0.6500(3) 0.055(3) Uani 1 1 d . U . . .
C39 C 0.5104(5) 1.1675(7) 0.6975(4) 0.058(3) Uani 1 1 d . U . . .
C40 C 0.5660(6) 1.1210(7) 0.7196(4) 0.062(3) Uani 1 1 d . U . . .
C41 C 0.6133(6) 1.1113(8) 0.6902(4) 0.076(3) Uani 1 1 d . U . . .
C42 C 0.6707(7) 1.0642(9) 0.7074(5) 0.095(4) Uani 1 1 d . U . . .
H42A H 0.702651 1.053238 0.688277 0.114 Uiso 1 1 calc R U . . .
C43 C 0.6781(8) 1.0341(9) 0.7544(5) 0.092(4) Uani 1 1 d . U . . .
H43A H 0.717382 1.005251 0.767170 0.111 Uiso 1 1 calc R U . . .
C44 C 0.6317(8) 1.0442(10) 0.7823(6) 0.101(4) Uani 1 1 d . U . . .
H44A H 0.639642 1.021590 0.813280 0.121 Uiso 1 1 calc R U . . .
C45 C 0.5711(7) 1.0883(7) 0.7658(4) 0.078(3) Uani 1 1 d . U . . .
C46 C 0.5181(7) 1.1059(8) 0.7896(5) 0.080(3) Uani 1 1 d . U . . .
H46A H 0.519607 1.086919 0.821010 0.096 Uiso 1 1 calc R U . . .
C47 C 0.4669(7) 1.1485(7) 0.7679(5) 0.077(3) Uani 1 1 d . U . . .
H47A H 0.431420 1.156472 0.784230 0.093 Uiso 1 1 calc R U . . .
C48 C 0.4609(7) 1.1835(7) 0.7220(4) 0.072(3) Uani 1 1 d . U . . .
H48A H 0.424063 1.216620 0.708871 0.086 Uiso 1 1 calc R U . . .
C49 C 0.6771(6) 1.1633(8) 0.6062(4) 0.072(3) Uani 1 1 d . U . . .
C50 C 0.7184(6) 1.2193(10) 0.6357(5) 0.084(4) Uani 1 1 d . U . . .
C51 C 0.7879(7) 1.2118(11) 0.6393(5) 0.103(5) Uani 1 1 d . U . . .
H51A H 0.816806 1.247794 0.659525 0.124 Uiso 1 1 calc R U . . .
C52 C 0.8129(7) 1.1496(11) 0.6120(6) 0.108(5) Uani 1 1 d . U . . .
H52A H 0.859039 1.144513 0.614374 0.129 Uiso 1 1 calc R U . . .
C53 C 0.7725(7) 1.0964(11) 0.5824(6) 0.112(5) Uani 1 1 d . U . . .
H53A H 0.791069 1.055336 0.564898 0.134 Uiso 1 1 calc R U . . .
C54 C 0.7034(6) 1.1026(10) 0.5779(5) 0.087(4) Uani 1 1 d . U . . .
C55 C 0.6931(6) 1.2916(9) 0.6612(5) 0.081(4) Uani 1 1 d . U . . .
H55A H 0.644362 1.285064 0.657083 0.097 Uiso 1 1 calc R U . . .
C56 C 0.7061(8) 1.3758(11) 0.6400(6) 0.109(5) Uani 1 1 d . U . . .
H56A H 0.678850 1.381212 0.608647 0.163 Uiso 1 1 calc R U . . .
H56B H 0.752546 1.379637 0.637418 0.163 Uiso 1 1 calc R U . . .
H56C H 0.695299 1.420864 0.660453 0.163 Uiso 1 1 calc R U . . .
C57 C 0.7195(8) 1.2901(11) 0.7134(6) 0.104(5) Uani 1 1 d . U . . .
H57A H 0.714780 1.233634 0.725637 0.156 Uiso 1 1 calc R U . . .
H57B H 0.694998 1.329982 0.729367 0.156 Uiso 1 1 calc R U . . .
H57C H 0.766074 1.305728 0.719050 0.156 Uiso 1 1 calc R U . . .
C58 C 0.6594(7) 1.0484(10) 0.5448(5) 0.096(4) Uani 1 1 d . U . . .
H58A H 0.613690 1.057689 0.550600 0.115 Uiso 1 1 calc R U . . .
C59 C 0.6610(10) 1.0759(13) 0.4943(7) 0.141(7) Uani 1 1 d . U . . .
H59A H 0.646702 1.134381 0.490054 0.211 Uiso 1 1 calc R U . . .
H59B H 0.631420 1.040311 0.472217 0.211 Uiso 1 1 calc R U . . .
H59C H 0.705793 1.070647 0.488036 0.211 Uiso 1 1 calc R U . . .
C60 C 0.6745(10) 0.9555(14) 0.5520(8) 0.151(7) Uani 1 1 d . U . . .
H60A H 0.652030 0.933576 0.576610 0.226 Uiso 1 1 calc R U . . .
H60B H 0.722013 0.947785 0.561652 0.226 Uiso 1 1 calc R U . . .
H60C H 0.659339 0.925423 0.522425 0.226 Uiso 1 1 calc R U . . .
C61 C 0.4303(5) 1.2726(7) 0.6155(4) 0.060(3) Uani 1 1 d . U . . .
C62 C 0.4301(7) 1.3590(9) 0.6267(4) 0.077(4) Uani 1 1 d . U . . .
C63 C 0.3717(9) 1.3995(12) 0.6309(6) 0.115(5) Uani 1 1 d . U . . .
H63A H 0.371186 1.456941 0.639483 0.138 Uiso 1 1 calc R U . . .
C64 C 0.3177(9) 1.3553(13) 0.6227(7) 0.116(5) Uani 1 1 d . U . . .
H64A H 0.277757 1.384065 0.623487 0.139 Uiso 1 1 calc R U . . .
C65 C 0.3135(7) 1.2734(12) 0.6132(6) 0.110(5) Uani 1 1 d . U . . .
H65A H 0.272132 1.246001 0.609173 0.132 Uiso 1 1 calc R U . . .
C66 C 0.3736(6) 1.2248(9) 0.6089(5) 0.084(4) Uani 1 1 d . U . . .
C67 C 0.4898(9) 1.4116(9) 0.6346(6) 0.103(5) Uani 1 1 d . U . . .
H67A H 0.517290 1.382382 0.614350 0.123 Uiso 1 1 calc R U . . .
C68 C 0.4897(11) 1.4972(15) 0.6164(8) 0.162(8) Uani 1 1 d . U . . .
H68A H 0.532213 1.509194 0.607473 0.243 Uiso 1 1 calc R U . . .
H68B H 0.481997 1.536625 0.640918 0.243 Uiso 1 1 calc R U . . .
H68C H 0.454768 1.502973 0.588740 0.243 Uiso 1 1 calc R U . . .
C69 C 0.5303(13) 1.4069(18) 0.6785(10) 0.186(10) Uani 1 1 d . U . . .
H69A H 0.573465 1.430235 0.676512 0.279 Uiso 1 1 calc R U . . .
H69B H 0.535183 1.348187 0.688479 0.279 Uiso 1 1 calc R U . . .
H69C H 0.510732 1.438859 0.701515 0.279 Uiso 1 1 calc R U . . .
C70 C 0.3729(7) 1.1324(10) 0.5971(5) 0.103(5) Uani 1 1 d D U . . .
H70A H 0.418161 1.110312 0.608688 0.124 Uiso 0.458(6) 1 calc R U P A 1
H70B H 0.419455 1.116089 0.596729 0.124 Uiso 0.542(6) 1 calc R U P A 2
C71 C 0.3506(18) 1.099(2) 0.5464(6) 0.100(8) Uani 0.458(6) 1 d D U P A 1
H71A H 0.350329 1.037942 0.546767 0.149 Uiso 0.458(6) 1 calc R U P A 1
H71B H 0.380940 1.119112 0.526346 0.149 Uiso 0.458(6) 1 calc R U P A 1
H71C H 0.306262 1.119938 0.533967 0.149 Uiso 0.458(6) 1 calc R U P A 1
C72 C 0.3286(17) 1.099(2) 0.6308(10) 0.117(8) Uani 0.458(6) 1 d D U P A 1
H72A H 0.353137 1.099354 0.663207 0.176 Uiso 0.458(6) 1 calc R U P A 1
H72B H 0.314520 1.042080 0.621704 0.176 Uiso 0.458(6) 1 calc R U P A 1
H72C H 0.289946 1.135477 0.628788 0.176 Uiso 0.458(6) 1 calc R U P A 1
C71' C 0.3369(15) 1.1311(19) 0.5454(6) 0.100(8) Uani 0.542(6) 1 d D U P A 2
H71D H 0.290653 1.146018 0.544117 0.149 Uiso 0.542(6) 1 calc R U P A 2
H71E H 0.339691 1.074915 0.532249 0.149 Uiso 0.542(6) 1 calc R U P A 2
H71F H 0.357322 1.171649 0.526989 0.149 Uiso 0.542(6) 1 calc R U P A 2
C72' C 0.3451(15) 1.0660(18) 0.6271(9) 0.117(8) Uani 0.542(6) 1 d D U P A 2
H72D H 0.366436 1.071612 0.660172 0.176 Uiso 0.542(6) 1 calc R U P A 2
H72E H 0.353555 1.009931 0.615673 0.176 Uiso 0.542(6) 1 calc R U P A 2
H72F H 0.297696 1.074277 0.624420 0.176 Uiso 0.542(6) 1 calc R U P A 2
C73 C 0.4698(5) 1.1835(6) 0.4710(3) 0.050(2) Uani 1 1 d . U . . .
O1S O 0.4071(7) 1.3123(7) 0.3198(4) 0.070(3) Uani 0.815(15) 1 d D U P A 1
C1S C 0.4421(10) 1.3887(10) 0.3286(6) 0.113(6) Uani 0.815(15) 1 d D U P A 1
H1SA H 0.481198 1.380669 0.353609 0.135 Uiso 0.815(15) 1 calc R U P A 1
H1SB H 0.413832 1.431999 0.339257 0.135 Uiso 0.815(15) 1 calc R U P A 1
C2S C 0.4622(11) 1.4149(17) 0.2845(6) 0.151(7) Uani 0.815(15) 1 d D U P A 1
H2SA H 0.459691 1.476552 0.280799 0.181 Uiso 0.815(15) 1 calc R U P A 1
H2SB H 0.507646 1.396492 0.283506 0.181 Uiso 0.815(15) 1 calc R U P A 1
C3S C 0.4151(9) 1.3733(12) 0.2477(5) 0.107(6) Uani 0.815(15) 1 d D U P A 1
H3SA H 0.388428 1.415002 0.227210 0.128 Uiso 0.815(15) 1 calc R U P A 1
H3SB H 0.438021 1.337091 0.227974 0.128 Uiso 0.815(15) 1 calc R U P A 1
C4S C 0.3740(8) 1.3234(12) 0.2734(5) 0.108(6) Uani 0.815(15) 1 d D U P A 1
H4SA H 0.331670 1.352338 0.273342 0.130 Uiso 0.815(15) 1 calc R U P A 1
H4SB H 0.364655 1.268256 0.257867 0.130 Uiso 0.815(15) 1 calc R U P A 1
O1Q O 0.403(3) 1.336(3) 0.3302(19) 0.070(3) Uani 0.185(15) 1 d D U P A 2
C1Q C 0.464(2) 1.377(5) 0.329(2) 0.113(6) Uani 0.185(15) 1 d D U P A 2
H1QA H 0.499606 1.335265 0.331761 0.135 Uiso 0.185(15) 1 calc R U P A 2
H1QB H 0.473651 1.416743 0.355542 0.135 Uiso 0.185(15) 1 calc R U P A 2
C2Q C 0.457(3) 1.421(6) 0.284(3) 0.151(7) Uani 0.185(15) 1 d D U P A 2
H2QA H 0.483831 1.472526 0.286405 0.181 Uiso 0.185(15) 1 calc R U P A 2
H2QB H 0.468424 1.384903 0.258634 0.181 Uiso 0.185(15) 1 calc R U P A 2
C3Q C 0.386(3) 1.442(4) 0.274(2) 0.107(6) Uani 0.185(15) 1 d D U P A 2
H3QA H 0.363210 1.414542 0.244983 0.128 Uiso 0.185(15) 1 calc R U P A 2
H3QB H 0.378754 1.502904 0.271931 0.128 Uiso 0.185(15) 1 calc R U P A 2
C4Q C 0.364(2) 1.407(4) 0.316(2) 0.108(6) Uani 0.185(15) 1 d D U P A 2
H4QA H 0.369698 1.448737 0.341931 0.130 Uiso 0.185(15) 1 calc R U P A 2
H4QB H 0.317266 1.390850 0.308506 0.130 Uiso 0.185(15) 1 calc R U P A 2
O2S O 0.3699(9) 1.0991(10) 0.3255(6) 0.069(3) Uani 0.458(6) 1 d D U P A 1
C5S C 0.3275(12) 1.0418(12) 0.3422(7) 0.084(5) Uani 0.458(6) 1 d D U P A 1
H5SA H 0.282252 1.064360 0.337296 0.101 Uiso 0.458(6) 1 calc R U P A 1
H5SB H 0.342275 1.031425 0.376337 0.101 Uiso 0.458(6) 1 calc R U P A 1
C6S C 0.3293(12) 0.9636(10) 0.3154(7) 0.073(5) Uani 0.458(6) 1 d D U P A 1
H6SA H 0.287237 0.932839 0.312360 0.088 Uiso 0.458(6) 1 calc R U P A 1
H6SB H 0.365515 0.926744 0.330494 0.088 Uiso 0.458(6) 1 calc R U P A 1
C7S C 0.3405(14) 0.9943(15) 0.2693(6) 0.097(7) Uani 0.458(6) 1 d D U P A 1
H7SA H 0.362712 0.951488 0.252910 0.116 Uiso 0.458(6) 1 calc R U P A 1
H7SB H 0.298785 1.010740 0.248855 0.116 Uiso 0.458(6) 1 calc R U P A 1
C8S C 0.3831(11) 1.0673(14) 0.2826(7) 0.077(5) Uani 0.458(6) 1 d D U P A 1
H8SA H 0.429802 1.050592 0.286299 0.092 Uiso 0.458(6) 1 calc R U P A 1
H8SB H 0.374293 1.110727 0.257752 0.092 Uiso 0.458(6) 1 calc R U P A 1
O2Q O 0.3906(7) 1.1154(10) 0.3108(5) 0.069(3) Uani 0.542(6) 1 d D U P A 2
C5Q C 0.3308(8) 1.0714(14) 0.2997(6) 0.084(5) Uani 0.542(6) 1 d D U P A 2
H5QA H 0.293532 1.111197 0.295287 0.101 Uiso 0.542(6) 1 calc R U P A 2
H5QB H 0.326023 1.032643 0.325654 0.101 Uiso 0.542(6) 1 calc R U P A 2
C6Q C 0.3311(9) 1.0242(12) 0.2559(6) 0.073(5) Uani 0.542(6) 1 d D U P A 2
H6QA H 0.345077 0.965499 0.262949 0.088 Uiso 0.542(6) 1 calc R U P A 2
H6QB H 0.287017 1.024176 0.235791 0.088 Uiso 0.542(6) 1 calc R U P A 2
C7Q C 0.3786(10) 1.0688(16) 0.2329(5) 0.097(7) Uani 0.542(6) 1 d D U P A 2
H7QA H 0.356504 1.111571 0.210661 0.116 Uiso 0.542(6) 1 calc R U P A 2
H7QB H 0.402535 1.029473 0.215479 0.116 Uiso 0.542(6) 1 calc R U P A 2
C8Q C 0.4233(8) 1.1081(14) 0.2722(6) 0.077(5) Uani 0.542(6) 1 d D U P A 2
H8QA H 0.463313 1.073466 0.281019 0.092 Uiso 0.542(6) 1 calc R U P A 2
H8QB H 0.436662 1.164203 0.262670 0.092 Uiso 0.542(6) 1 calc R U P A 2
O3S O 0.2922(6) 1.2164(10) 0.3769(6) 0.057(4) Uani 0.621(15) 1 d D U P A 1
C9S C 0.2388(9) 1.2563(17) 0.3477(6) 0.069(4) Uani 0.621(15) 1 d D U P A 1
H9SA H 0.218062 1.217698 0.322430 0.082 Uiso 0.621(15) 1 calc R U P A 1
H9SB H 0.254032 1.306704 0.332835 0.082 Uiso 0.621(15) 1 calc R U P A 1
C10S C 0.1914(9) 1.2797(13) 0.3779(8) 0.099(6) Uani 0.621(15) 1 d D U P A 1
H10C H 0.199828 1.337216 0.390453 0.118 Uiso 0.621(15) 1 calc R U P A 1
H10D H 0.145787 1.276281 0.360374 0.118 Uiso 0.621(15) 1 calc R U P A 1
C11S C 0.2033(10) 1.2174(14) 0.4160(7) 0.108(7) Uani 0.621(15) 1 d D U P A 1
H11B H 0.215193 1.245014 0.447168 0.130 Uiso 0.621(15) 1 calc R U P A 1
H11C H 0.164022 1.182116 0.415966 0.130 Uiso 0.621(15) 1 calc R U P A 1
C12S C 0.2583(10) 1.1672(12) 0.4054(8) 0.090(6) Uani 0.621(15) 1 d D U P A 1
H12B H 0.288074 1.151418 0.434942 0.107 Uiso 0.621(15) 1 calc R U P A 1
H12C H 0.241711 1.115362 0.388492 0.107 Uiso 0.621(15) 1 calc R U P A 1
O3Q O 0.2856(10) 1.2393(19) 0.3845(10) 0.057(4) Uani 0.379(15) 1 d D U P A 2
C9Q C 0.2454(14) 1.265(3) 0.3421(11) 0.069(4) Uani 0.379(15) 1 d D U P A 2
H9QA H 0.255181 1.231773 0.315259 0.082 Uiso 0.379(15) 1 calc R U P A 2
H9QB H 0.253425 1.325077 0.335927 0.082 Uiso 0.379(15) 1 calc R U P A 2
C10Q C 0.1768(12) 1.253(2) 0.3474(12) 0.099(6) Uani 0.379(15) 1 d D U P A 2
H10E H 0.148849 1.237526 0.317007 0.118 Uiso 0.379(15) 1 calc R U P A 2
H10F H 0.158756 1.303762 0.360000 0.118 Uiso 0.379(15) 1 calc R U P A 2
C11Q C 0.1816(13) 1.183(2) 0.3814(12) 0.108(7) Uani 0.379(15) 1 d D U P A 2
H11D H 0.145049 1.184636 0.399338 0.130 Uiso 0.379(15) 1 calc R U P A 2
H11E H 0.181660 1.128395 0.365387 0.130 Uiso 0.379(15) 1 calc R U P A 2
C12Q C 0.2450(15) 1.199(3) 0.4124(10) 0.090(6) Uani 0.379(15) 1 d D U P A 2
H12D H 0.238830 1.235959 0.439016 0.107 Uiso 0.379(15) 1 calc R U P A 2
H12E H 0.265192 1.146191 0.425339 0.107 Uiso 0.379(15) 1 calc R U P A 2
O4S O 0.4910(10) 0.9402(11) 0.5713(6) 0.078(4) Uani 0.458(6) 1 d D U P A 1
C13S C 0.5356(15) 0.956(2) 0.6135(9) 0.114(8) Uani 0.458(6) 1 d D U P A 1
H13A H 0.537066 1.016165 0.620779 0.137 Uiso 0.458(6) 1 calc R U P A 1
H13B H 0.580188 0.937135 0.610195 0.137 Uiso 0.458(6) 1 calc R U P A 1
C14S C 0.513(2) 0.909(2) 0.6514(7) 0.158(12) Uani 0.458(6) 1 d D U P A 1
H14A H 0.551047 0.888694 0.674913 0.190 Uiso 0.458(6) 1 calc R U P A 1
H14B H 0.484644 0.943554 0.667594 0.190 Uiso 0.458(6) 1 calc R U P A 1
C15S C 0.477(2) 0.838(2) 0.6270(10) 0.152(11) Uani 0.458(6) 1 d D U P A 1
H15B H 0.500977 0.784829 0.634630 0.183 Uiso 0.458(6) 1 calc R U P A 1
H15C H 0.432980 0.832821 0.636174 0.183 Uiso 0.458(6) 1 calc R U P A 1
C16S C 0.4702(18) 0.8576(14) 0.5767(9) 0.107(7) Uani 0.458(6) 1 d D U P A 1
H16B H 0.497137 0.818258 0.561720 0.128 Uiso 0.458(6) 1 calc R U P A 1
H16C H 0.423799 0.851216 0.561089 0.128 Uiso 0.458(6) 1 calc R U P A 1
O4Q O 0.4588(8) 0.9478(10) 0.5813(5) 0.078(4) Uani 0.542(6) 1 d D U P A 2
C13Q C 0.5112(11) 0.967(2) 0.6180(8) 0.114(8) Uani 0.542(6) 1 d D U P A 2
H13C H 0.519899 1.028317 0.618487 0.137 Uiso 0.542(6) 1 calc R U P A 2
H13D H 0.551468 0.937824 0.612985 0.137 Uiso 0.542(6) 1 calc R U P A 2
C14Q C 0.4939(17) 0.941(2) 0.6629(6) 0.158(12) Uani 0.542(6) 1 d D U P A 2
H14C H 0.474489 0.988294 0.678057 0.190 Uiso 0.542(6) 1 calc R U P A 2
H14D H 0.532906 0.920227 0.684785 0.190 Uiso 0.542(6) 1 calc R U P A 2
C15Q C 0.4458(18) 0.874(2) 0.6497(8) 0.152(11) Uani 0.542(6) 1 d D U P A 2
H15D H 0.406150 0.884177 0.663735 0.183 Uiso 0.542(6) 1 calc R U P A 2
H15E H 0.464725 0.819264 0.660597 0.183 Uiso 0.542(6) 1 calc R U P A 2
C16Q C 0.4296(14) 0.8772(14) 0.5982(8) 0.107(7) Uani 0.542(6) 1 d D U P A 2
H16D H 0.445749 0.825691 0.584838 0.128 Uiso 0.542(6) 1 calc R U P A 2
H16E H 0.381393 0.879741 0.587981 0.128 Uiso 0.542(6) 1 calc R U P A 2
O5S O 0.4742(11) 0.9218(12) 0.4701(8) 0.096(4) Uani 0.458(6) 1 d D U P A 1
C17S C 0.482(2) 0.9280(18) 0.4226(9) 0.148(8) Uani 0.458(6) 1 d D U P A 1
H17B H 0.506574 0.979232 0.417755 0.178 Uiso 0.458(6) 1 calc R U P A 1
H17C H 0.438075 0.930962 0.401748 0.178 Uiso 0.458(6) 1 calc R U P A 1
C18S C 0.517(2) 0.853(2) 0.4116(11) 0.160(9) Uani 0.458(6) 1 d D U P A 1
H18A H 0.503344 0.835877 0.378267 0.192 Uiso 0.458(6) 1 calc R U P A 1
H18B H 0.565372 0.862602 0.417829 0.192 Uiso 0.458(6) 1 calc R U P A 1
C19S C 0.498(2) 0.7903(14) 0.4440(13) 0.159(11) Uani 0.458(6) 1 d D U P A 1
H19B H 0.531783 0.745388 0.450870 0.191 Uiso 0.458(6) 1 calc R U P A 1
H19C H 0.455269 0.765102 0.431175 0.191 Uiso 0.458(6) 1 calc R U P A 1
C20S C 0.496(2) 0.8414(16) 0.4863(10) 0.167(13) Uani 0.458(6) 1 d D U P A 1
H20D H 0.464569 0.816385 0.504780 0.201 Uiso 0.458(6) 1 calc R U P A 1
H20E H 0.539524 0.844631 0.506582 0.201 Uiso 0.458(6) 1 calc R U P A 1
O5Q O 0.4390(9) 0.9273(10) 0.4547(6) 0.096(4) Uani 0.542(6) 1 d D U P A 2
C17Q C 0.4052(16) 0.9489(14) 0.4092(8) 0.148(8) Uani 0.542(6) 1 d D U P A 2
H17D H 0.435270 0.977074 0.391038 0.178 Uiso 0.542(6) 1 calc R U P A 2
H17E H 0.368449 0.987452 0.411542 0.178 Uiso 0.542(6) 1 calc R U P A 2
C18Q C 0.3801(15) 0.871(2) 0.3857(9) 0.160(9) Uani 0.542(6) 1 d D U P A 2
H18C H 0.373397 0.875758 0.350966 0.192 Uiso 0.542(6) 1 calc R U P A 2
H18D H 0.338467 0.853042 0.395207 0.192 Uiso 0.542(6) 1 calc R U P A 2
C19Q C 0.4340(18) 0.8124(16) 0.4037(10) 0.159(11) Uani 0.542(6) 1 d D U P A 2
H19D H 0.417752 0.754159 0.404134 0.191 Uiso 0.542(6) 1 calc R U P A 2
H19E H 0.468792 0.814839 0.384247 0.191 Uiso 0.542(6) 1 calc R U P A 2
C20Q C 0.4581(18) 0.8432(14) 0.4516(10) 0.167(13) Uani 0.542(6) 1 d D U P A 2
H20F H 0.439552 0.808845 0.474701 0.201 Uiso 0.542(6) 1 calc R U P A 2
H20G H 0.506504 0.838703 0.459082 0.201 Uiso 0.542(6) 1 calc R U P A 2
O1Z O 0.2445(16) 0.682(2) 0.2413(12) 0.172(9) Uani 0.538(17) 1 d D U P C 1
C1Z C 0.338(2) 0.631(3) 0.2881(16) 0.161(13) Uani 0.538(17) 1 d D U P C 1
H1ZA H 0.380916 0.644704 0.306796 0.241 Uiso 0.538(17) 1 calc R U P C 1
H1ZB H 0.343852 0.602881 0.258853 0.241 Uiso 0.538(17) 1 calc R U P C 1
H1ZC H 0.314441 0.593290 0.306294 0.241 Uiso 0.538(17) 1 calc R U P C 1
C2Z C 0.298(3) 0.712(3) 0.276(3) 0.27(3) Uani 0.538(17) 1 d D U P C 1
H2ZA H 0.282133 0.734329 0.304029 0.329 Uiso 0.538(17) 1 calc R U P C 1
H2ZB H 0.323649 0.755033 0.263020 0.329 Uiso 0.538(17) 1 calc R U P C 1
C3Z C 0.201(3) 0.741(4) 0.215(2) 0.24(3) Uani 0.538(17) 1 d D U P C 1
H3ZA H 0.232474 0.775834 0.201522 0.285 Uiso 0.538(17) 1 calc R U P C 1
H3ZB H 0.188896 0.774841 0.240498 0.285 Uiso 0.538(17) 1 calc R U P C 1
C4Z C 0.1390(17) 0.755(3) 0.1766(13) 0.143(10) Uani 0.538(17) 1 d D U P C 1
H4ZA H 0.131277 0.815425 0.172245 0.215 Uiso 0.538(17) 1 calc R U P C 1
H4ZB H 0.145617 0.730102 0.146757 0.215 Uiso 0.538(17) 1 calc R U P C 1
H4ZC H 0.100963 0.729085 0.186696 0.215 Uiso 0.538(17) 1 calc R U P C 1
O1' O 0.2024(19) 0.776(3) 0.2132(15) 0.172(9) Uani 0.462(17) 1 d D U P C 2
C1' C 0.314(3) 0.693(3) 0.266(2) 0.161(13) Uani 0.462(17) 1 d D U P C 2
H1'A H 0.358817 0.713864 0.271502 0.241 Uiso 0.462(17) 1 calc R U P C 2
H1'B H 0.311354 0.639604 0.249048 0.241 Uiso 0.462(17) 1 calc R U P C 2
H1'C H 0.300118 0.683704 0.296850 0.241 Uiso 0.462(17) 1 calc R U P C 2
C2' C 0.268(3) 0.757(5) 0.237(3) 0.27(3) Uani 0.462(17) 1 d D U P C 2
H2'A H 0.275429 0.806126 0.258728 0.329 Uiso 0.462(17) 1 calc R U P C 2
H2'B H 0.292816 0.769701 0.212157 0.329 Uiso 0.462(17) 1 calc R U P C 2
C3' C 0.157(2) 0.832(4) 0.186(3) 0.24(3) Uani 0.462(17) 1 d D U P C 2
H3'A H 0.174938 0.840409 0.156862 0.285 Uiso 0.462(17) 1 calc R U P C 2
H3'B H 0.163766 0.885082 0.203496 0.285 Uiso 0.462(17) 1 calc R U P C 2
C4' C 0.0820(19) 0.830(3) 0.1682(16) 0.143(10) Uani 0.462(17) 1 d D U P C 2
H4'A H 0.068337 0.881174 0.150838 0.215 Uiso 0.462(17) 1 calc R U P C 2
H4'B H 0.059409 0.824898 0.195223 0.215 Uiso 0.462(17) 1 calc R U P C 2
H4'C H 0.070839 0.781219 0.147354 0.215 Uiso 0.462(17) 1 calc R U P C 2
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 N2 126.5(4) . . ?
O1 Ga1 N1 117.4(3) . . ?
N2 Ga1 N1 90.0(3) . . ?
O1 Ga1 O2 106.0(3) . . ?
N2 Ga1 O2 105.1(4) . . ?
N1 Ga1 O2 110.6(3) . . ?
O1 Ga2 N3 119.2(4) . . ?
O1 Ga2 N4 127.0(3) . . ?
N3 Ga2 N4 90.5(3) . . ?
O1 Ga2 O3 104.8(3) . . ?
N3 Ga2 O3 108.6(3) . . ?
N4 Ga2 O3 105.2(3) . . ?
O3S Na1 O1S 98.3(6) . . ?
O3S Na1 O4 98.0(5) . . ?
O1S Na1 O4 160.1(4) . . ?
O3S Na1 O2S 81.7(6) . . ?
O1S Na1 O2S 95.5(5) . . ?
O4 Na1 O2S 98.1(5) . . ?
O4 Na1 O1Q 153.9(14) . . ?
O4 Na1 O3Q 98.0(7) . . ?
O1Q Na1 O3Q 90.8(17) . . ?
O4 Na1 O2Q 108.2(5) . . ?
O1Q Na1 O2Q 93.5(15) . . ?
O3Q Na1 O2Q 102.6(8) . . ?
O3S Na1 O2 120.9(5) . . ?
O1S Na1 O2 107.6(4) . . ?
O4 Na1 O2 53.7(2) . . ?
O2S Na1 O2 143.5(6) . . ?
O1Q Na1 O2 100.3(14) . . ?
O3Q Na1 O2 113.0(7) . . ?
O2Q Na1 O2 141.3(4) . . ?
O3 Na2 O5S 140.8(10) . . ?
O3 Na2 O4S 125.3(9) . . ?
O5S Na2 O4S 80.6(10) . . ?
O3 Na2 O4 58.0(4) . . ?
O5S Na2 O4 100.0(9) . . ?
O4S Na2 O4 173.0(9) . . ?
O5Q Na2' O4Q 102.4(8) . . ?
O5Q Na2' O4 86.9(7) . . ?
O4Q Na2' O4 170.0(7) . . ?
O5Q Na2' O3 125.1(8) . . ?
O4Q Na2' O3 117.2(7) . . ?
O4 Na2' O3 53.3(3) . . ?
Ga1 O1 Ga2 122.5(3) . . ?
C73 O2 Ga1 129.4(6) . . ?
C73 O2 Na1 88.4(6) . . ?
Ga1 O2 Na1 141.0(3) . . ?
C73 O3 Ga2 130.6(6) . . ?
C73 O3 Na2 95.6(7) . . ?
Ga2 O3 Na2 133.6(5) . . ?
C73 O3 Na2' 92.6(6) . . ?
Ga2 O3 Na2' 134.2(4) . . ?
C73 O4 Na1 97.9(6) . . ?
C73 O4 Na2 86.4(7) . . ?
Na1 O4 Na2 170.0(6) . . ?
C73 O4 Na2' 95.3(6) . . ?
Na1 O4 Na2' 166.8(4) . . ?
C1 N1 C13 119.6(8) . . ?
C1 N1 Ga1 105.7(6) . . ?
C13 N1 Ga1 131.4(6) . . ?
C2 N2 C25 118.9(9) . . ?
C2 N2 Ga1 107.3(6) . . ?
C25 N2 Ga1 132.4(8) . . ?
C37 N3 C49 115.6(9) . . ?
C37 N3 Ga2 107.5(6) . . ?
C49 N3 Ga2 129.6(8) . . ?
C38 N4 C61 119.8(9) . . ?
C38 N4 Ga2 106.1(6) . . ?
C61 N4 Ga2 134.0(7) . . ?
C2 C1 N1 118.1(9) . . ?
C2 C1 C5 110.0(9) . . ?
N1 C1 C5 131.3(9) . . ?
N2 C2 C1 118.9(9) . . ?
N2 C2 C3 132.4(10) . . ?
C1 C2 C3 108.3(11) . . ?
C12 C3 C4 118.8(14) . . ?
C12 C3 C2 136.1(14) . . ?
C4 C3 C2 105.1(10) . . ?
C9 C4 C3 123.4(14) . . ?
C9 C4 C5 124.7(15) . . ?
C3 C4 C5 111.8(12) . . ?
C6 C5 C4 117.8(12) . . ?
C6 C5 C1 137.4(11) . . ?
C4 C5 C1 104.7(11) . . ?
C5 C6 C7 119.2(13) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C6 C7 C8 121.7(16) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C7 C8 C9 119.3(17) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C4 C9 C8 117.2(16) . . ?
C4 C9 C10 117.8(18) . . ?
C8 C9 C10 124.9(18) . . ?
C11 C10 C9 116.0(17) . . ?
C11 C10 H10A 122.0 . . ?
C9 C10 H10A 122.0 . . ?
C12 C11 C10 124.1(17) . . ?
C12 C11 H11A 117.9 . . ?
C10 C11 H11A 117.9 . . ?
C11 C12 C3 119.5(17) . . ?
C11 C12 H12A 120.2 . . ?
C3 C12 H12A 120.2 . . ?
C14 C13 C18 121.3(8) . . ?
C14 C13 N1 121.7(8) . . ?
C18 C13 N1 116.9(8) . . ?
C13 C14 C15 118.6(8) . . ?
C13 C14 C19 122.2(8) . . ?
C15 C14 C19 119.2(9) . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 122.7(9) . . ?
C16 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C17 C18 C13 116.7(9) . . ?
C17 C18 C22 119.3(9) . . ?
C13 C18 C22 123.9(8) . . ?
C20 C19 C14 109.6(9) . . ?
C20 C19 C21 110.1(11) . . ?
C14 C19 C21 113.4(10) . . ?
C20 C19 H19A 107.8 . . ?
C14 C19 H19A 107.8 . . ?
C21 C19 H19A 107.8 . . ?
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' 118.6(15) . . ?
C18 C22 C24' 111.7(14) . . ?
C23' C22 C24' 112.9(11) . . ?
C18 C22 C24 114.4(13) . . ?
C18 C22 C23 104.3(15) . . ?
C24 C22 C23 109.9(11) . . ?
C18 C22 H22A 109.4 . . ?
C24 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C18 C22 H22B 103.9 . . ?
C23' C22 H22B 103.9 . . ?
C24' C22 H22B 103.9 . . ?
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 . . ?
C22 C23' H23D 109.5 . . ?
C22 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22 C24' H24D 109.5 . . ?
C22 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C30 C25 C26 120.5(10) . . ?
C30 C25 N2 120.3(11) . . ?
C26 C25 N2 119.0(11) . . ?
C27 C26 C25 118.2(14) . . ?
C27 C26 C31 120.0(14) . . ?
C25 C26 C31 121.7(12) . . ?
C28 C27 C26 120.1(16) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 121.6(13) . . ?
C29 C28 H28A 119.2 . . ?
C27 C28 H28A 119.2 . . ?
C28 C29 C30 120.1(14) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 119.3(13) . . ?
C29 C30 C34 119.0(12) . . ?
C25 C30 C34 121.6(10) . . ?
C33 C31 C32 116(2) . . ?
C33 C31 C26 115.1(18) . . ?
C32 C31 C26 107.3(16) . . ?
C33 C31 H31A 106.0 . . ?
C32 C31 H31A 106.0 . . ?
C26 C31 H31A 106.0 . . ?
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 C30 112.0(12) . . ?
C36 C34 C35 111.1(13) . . ?
C30 C34 C35 112.4(12) . . ?
C36 C34 H34A 107.0 . . ?
C30 C34 H34A 107.0 . . ?
C35 C34 H34A 107.0 . . ?
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 . . ?
C38 C37 N3 116.4(9) . . ?
C38 C37 C41 109.9(10) . . ?
N3 C37 C41 133.6(10) . . ?
N4 C38 C37 119.3(10) . . ?
N4 C38 C39 132.8(10) . . ?
C37 C38 C39 107.9(9) . . ?
C48 C39 C40 119.3(10) . . ?
C48 C39 C38 136.4(10) . . ?
C40 C39 C38 104.2(9) . . ?
C41 C40 C45 125.5(11) . . ?
C41 C40 C39 112.5(9) . . ?
C45 C40 C39 122.0(11) . . ?
C40 C41 C42 118.4(11) . . ?
C40 C41 C37 105.4(9) . . ?
C42 C41 C37 136.1(13) . . ?
C41 C42 C43 116.9(14) . . ?
C41 C42 H42A 121.5 . . ?
C43 C42 H42A 121.5 . . ?
C44 C43 C42 123.6(13) . . ?
C44 C43 H43A 118.2 . . ?
C42 C43 H43A 118.2 . . ?
C43 C44 C45 121.8(13) . . ?
C43 C44 H44A 119.1 . . ?
C45 C44 H44A 119.1 . . ?
C40 C45 C46 116.5(12) . . ?
C40 C45 C44 113.6(13) . . ?
C46 C45 C44 129.8(13) . . ?
C47 C46 C45 119.9(12) . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C46 C47 C48 124.9(13) . . ?
C46 C47 H47A 117.5 . . ?
C48 C47 H47A 117.5 . . ?
C39 C48 C47 117.3(12) . . ?
C39 C48 H48A 121.4 . . ?
C47 C48 H48A 121.4 . . ?
N3 C49 C50 119.9(11) . . ?
N3 C49 C54 118.8(12) . . ?
C50 C49 C54 121.3(11) . . ?
C49 C50 C51 118.9(12) . . ?
C49 C50 C55 123.4(11) . . ?
C51 C50 C55 117.5(13) . . ?
C52 C51 C50 118.7(15) . . ?
C52 C51 H51A 120.7 . . ?
C50 C51 H51A 120.7 . . ?
C53 C52 C51 122.3(14) . . ?
C53 C52 H52A 118.9 . . ?
C51 C52 H52A 118.9 . . ?
C52 C53 C54 120.3(14) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C53 C54 C49 118.4(14) . . ?
C53 C54 C58 121.0(12) . . ?
C49 C54 C58 120.6(11) . . ?
C57 C55 C50 112.2(11) . . ?
C57 C55 C56 110.8(13) . . ?
C50 C55 C56 112.3(13) . . ?
C57 C55 H55A 107.1 . . ?
C50 C55 H55A 107.1 . . ?
C56 C55 H55A 107.1 . . ?
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 . . ?
C54 C58 C60 113.2(14) . . ?
C54 C58 C59 109.4(15) . . ?
C60 C58 C59 111.7(15) . . ?
C54 C58 H58A 107.4 . . ?
C60 C58 H58A 107.4 . . ?
C59 C58 H58A 107.4 . . ?
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 122.0(11) . . ?
C66 C61 N4 119.8(11) . . ?
C62 C61 N4 118.2(10) . . ?
C63 C62 C61 120.7(15) . . ?
C63 C62 C67 115.9(14) . . ?
C61 C62 C67 123.5(10) . . ?
C64 C63 C62 117.3(18) . . ?
C64 C63 H63A 121.3 . . ?
C62 C63 H63A 121.3 . . ?
C63 C64 C65 126.0(17) . . ?
C63 C64 H64A 117.0 . . ?
C65 C64 H64A 117.0 . . ?
C64 C65 C66 120.1(15) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C61 C66 C65 113.7(13) . . ?
C61 C66 C70 122.8(11) . . ?
C65 C66 C70 123.5(13) . . ?
C69 C67 C68 109.8(19) . . ?
C69 C67 C62 117.4(18) . . ?
C68 C67 C62 121.9(16) . . ?
C69 C67 H67A 101.1 . . ?
C68 C67 H67A 101.1 . . ?
C62 C67 H67A 101.1 . . ?
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' 122.3(17) . . ?
C66 C70 C71' 102.3(16) . . ?
C72' C70 C71' 111.5(11) . . ?
C66 C70 C72 100.1(19) . . ?
C66 C70 C71 122.3(19) . . ?
C72 C70 C71 111.5(11) . . ?
C66 C70 H70A 107.3 . . ?
C72 C70 H70A 107.3 . . ?
C71 C70 H70A 107.3 . . ?
C66 C70 H70B 106.6 . . ?
C72' C70 H70B 106.6 . . ?
C71' C70 H70B 106.6 . . ?
C70 C71 Na2 108.4(18) . . ?
C70 C71 H71A 109.5 . . ?
Na2 C71 H71A 70.5 . . ?
C70 C71 H71B 109.5 . . ?
Na2 C71 H71B 42.3 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
Na2 C71 H71C 139.3 . . ?
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 . . ?
C70 C71' Na2' 93.5(16) . . ?
C70 C71' H71D 109.5 . . ?
Na2' C71' H71D 150.8 . . ?
C70 C71' H71E 109.5 . . ?
Na2' C71' H71E 43.8 . . ?
H71D C71' H71E 109.5 . . ?
C70 C71' H71F 109.5 . . ?
Na2' C71' H71F 77.7 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C70 C72' H72D 109.5 . . ?
C70 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C70 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
O4 C73 O2 120.1(9) . . ?
O4 C73 O3 118.9(9) . . ?
O2 C73 O3 121.1(9) . . ?
O4 C73 Na2 65.4(6) . . ?
O2 C73 Na2 170.6(8) . . ?
O3 C73 Na2 54.3(6) . . ?
O4 C73 Na1 56.1(5) . . ?
O2 C73 Na1 63.9(5) . . ?
O3 C73 Na1 174.9(7) . . ?
Na2 C73 Na1 120.9(5) . . ?
O4 C73 Na2' 59.1(6) . . ?
O2 C73 Na2' 178.3(7) . . ?
O3 C73 Na2' 59.8(5) . . ?
Na1 C73 Na2' 115.2(4) . . ?
C4S O1S C1S 102.0(10) . . ?
C4S O1S Na1 134.0(8) . . ?
C1S O1S Na1 123.3(8) . . ?
O1S C1S C2S 107.9(8) . . ?
O1S C1S H1SA 110.1 . . ?
C2S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
H1SA C1S H1SB 108.4 . . ?
C3S C2S C1S 103.9(7) . . ?
C3S C2S H2SA 111.0 . . ?
C1S C2S H2SA 111.0 . . ?
C3S C2S H2SB 111.0 . . ?
C1S C2S H2SB 111.0 . . ?
H2SA C2S H2SB 109.0 . . ?
C4S C3S C2S 104.8(7) . . ?
C4S C3S H3SA 110.8 . . ?
C2S C3S H3SA 110.8 . . ?
C4S C3S H3SB 110.8 . . ?
C2S C3S H3SB 110.8 . . ?
H3SA C3S H3SB 108.9 . . ?
O1S C4S C3S 108.8(8) . . ?
O1S C4S H4SA 109.9 . . ?
C3S C4S H4SA 109.9 . . ?
O1S C4S H4SB 109.9 . . ?
C3S C4S H4SB 109.9 . . ?
H4SA C4S H4SB 108.3 . . ?
C4Q O1Q C1Q 95(2) . . ?
C4Q O1Q Na1 139(4) . . ?
C1Q O1Q Na1 120(4) . . ?
O1Q C1Q C2Q 107.4(11) . . ?
O1Q C1Q H1QA 110.2 . . ?
C2Q C1Q H1QA 110.2 . . ?
O1Q C1Q H1QB 110.2 . . ?
C2Q C1Q H1QB 110.2 . . ?
H1QA C1Q H1QB 108.5 . . ?
C3Q C2Q C1Q 101.8(10) . . ?
C3Q C2Q H2QA 111.4 . . ?
C1Q C2Q H2QA 111.4 . . ?
C3Q C2Q H2QB 111.4 . . ?
C1Q C2Q H2QB 111.4 . . ?
H2QA C2Q H2QB 109.3 . . ?
C2Q C3Q C4Q 102.0(9) . . ?
C2Q C3Q H3QA 111.4 . . ?
C4Q C3Q H3QA 111.4 . . ?
C2Q C3Q H3QB 111.4 . . ?
C4Q C3Q H3QB 111.4 . . ?
H3QA C3Q H3QB 109.2 . . ?
O1Q C4Q C3Q 107.1(11) . . ?
O1Q C4Q H4QA 110.3 . . ?
C3Q C4Q H4QA 110.3 . . ?
O1Q C4Q H4QB 110.3 . . ?
C3Q C4Q H4QB 110.3 . . ?
H4QA C4Q H4QB 108.6 . . ?
C8S O2S C5S 107.2(9) . . ?
C8S O2S Na1 140.0(10) . . ?
C5S O2S Na1 112.7(10) . . ?
O2S C5S C6S 107.2(9) . . ?
O2S C5S H5SA 110.3 . . ?
C6S C5S H5SA 110.3 . . ?
O2S C5S H5SB 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.5 . . ?
C5S C6S C7S 102.3(8) . . ?
C5S C6S H6SA 111.3 . . ?
C7S C6S H6SA 111.3 . . ?
C5S C6S H6SB 111.3 . . ?
C7S C6S H6SB 111.3 . . ?
H6SA C6S H6SB 109.2 . . ?
C8S C7S C6S 102.3(8) . . ?
C8S C7S H7SA 111.3 . . ?
C6S C7S H7SA 111.3 . . ?
C8S C7S H7SB 111.3 . . ?
C6S C7S H7SB 111.3 . . ?
H7SA C7S H7SB 109.2 . . ?
O2S C8S C7S 108.2(9) . . ?
O2S C8S H8SA 110.1 . . ?
C7S C8S H8SA 110.1 . . ?
O2S C8S H8SB 110.1 . . ?
C7S C8S H8SB 110.1 . . ?
H8SA C8S H8SB 108.4 . . ?
C8Q O2Q C5Q 107.8(9) . . ?
C8Q O2Q Na1 133.8(10) . . ?
C5Q O2Q Na1 116.1(9) . . ?
O2Q C5Q C6Q 108.2(8) . . ?
O2Q C5Q H5QA 110.1 . . ?
C6Q C5Q H5QA 110.1 . . ?
O2Q C5Q H5QB 110.1 . . ?
C6Q C5Q H5QB 110.1 . . ?
H5QA C5Q H5QB 108.4 . . ?
C7Q C6Q C5Q 104.2(7) . . ?
C7Q C6Q H6QA 110.9 . . ?
C5Q C6Q H6QA 110.9 . . ?
C7Q C6Q H6QB 110.9 . . ?
C5Q C6Q H6QB 110.9 . . ?
H6QA C6Q H6QB 108.9 . . ?
C6Q C7Q C8Q 103.9(7) . . ?
C6Q C7Q H7QA 111.0 . . ?
C8Q C7Q H7QA 111.0 . . ?
C6Q C7Q H7QB 111.0 . . ?
C8Q C7Q H7QB 111.0 . . ?
H7QA C7Q H7QB 109.0 . . ?
O2Q C8Q C7Q 108.6(8) . . ?
O2Q C8Q H8QA 110.0 . . ?
C7Q C8Q H8QA 110.0 . . ?
O2Q C8Q H8QB 110.0 . . ?
C7Q C8Q H8QB 110.0 . . ?
H8QA C8Q H8QB 108.4 . . ?
C12S O3S C9S 100.3(10) . . ?
C12S O3S Na1 124.8(11) . . ?
C9S O3S Na1 134.6(11) . . ?
O3S C9S C10S 107.2(8) . . ?
O3S C9S H9SA 110.3 . . ?
C10S C9S H9SA 110.3 . . ?
O3S C9S H9SB 110.3 . . ?
C10S C9S H9SB 110.3 . . ?
H9SA C9S H9SB 108.5 . . ?
C11S C10S C9S 103.3(7) . . ?
C11S C10S H10C 111.1 . . ?
C9S C10S H10C 111.1 . . ?
C11S C10S H10D 111.1 . . ?
C9S C10S H10D 111.1 . . ?
H10C C10S H10D 109.1 . . ?
C12S C11S C10S 104.2(7) . . ?
C12S C11S H11B 110.9 . . ?
C10S C11S H11B 110.9 . . ?
C12S C11S H11C 110.9 . . ?
C10S C11S H11C 110.9 . . ?
H11B C11S H11C 108.9 . . ?
O3S C12S C11S 107.6(8) . . ?
O3S C12S H12B 110.2 . . ?
C11S C12S H12B 110.2 . . ?
O3S C12S H12C 110.2 . . ?
C11S C12S H12C 110.2 . . ?
H12B C12S H12C 108.5 . . ?
C9Q O3Q C12Q 107.8(10) . . ?
C9Q O3Q Na1 114.8(18) . . ?
C12Q O3Q Na1 129.9(19) . . ?
O3Q C9Q C10Q 107.4(9) . . ?
O3Q C9Q H9QA 110.2 . . ?
C10Q C9Q H9QA 110.2 . . ?
O3Q C9Q H9QB 110.2 . . ?
C10Q C9Q H9QB 110.2 . . ?
H9QA C9Q H9QB 108.5 . . ?
C9Q C10Q C11Q 102.8(9) . . ?
C9Q C10Q H10E 111.2 . . ?
C11Q C10Q H10E 111.2 . . ?
C9Q C10Q H10F 111.2 . . ?
C11Q C10Q H10F 111.2 . . ?
H10E C10Q H10F 109.1 . . ?
C12Q C11Q C10Q 102.5(9) . . ?
C12Q C11Q H11D 111.3 . . ?
C10Q C11Q H11D 111.3 . . ?
C12Q C11Q H11E 111.3 . . ?
C10Q C11Q H11E 111.3 . . ?
H11D C11Q H11E 109.2 . . ?
O3Q C12Q C11Q 107.0(10) . . ?
O3Q C12Q H12D 110.3 . . ?
C11Q C12Q H12D 110.3 . . ?
O3Q C12Q H12E 110.3 . . ?
C11Q C12Q H12E 110.3 . . ?
H12D C12Q H12E 108.6 . . ?
C16S O4S C13S 103.5(13) . . ?
C16S O4S Na2 132.9(15) . . ?
C13S O4S Na2 123.6(15) . . ?
O4S C13S C14S 108.0(10) . . ?
O4S C13S H13A 110.1 . . ?
C14S C13S H13A 110.1 . . ?
O4S C13S H13B 110.1 . . ?
C14S C13S H13B 110.1 . . ?
H13A C13S H13B 108.4 . . ?
C15S C14S C13S 104.0(8) . . ?
C15S C14S H14A 111.0 . . ?
C13S C14S H14A 111.0 . . ?
C15S C14S H14B 111.0 . . ?
C13S C14S H14B 111.0 . . ?
H14A C14S H14B 109.0 . . ?
C16S C15S C14S 104.9(7) . . ?
C16S C15S H15B 110.8 . . ?
C14S C15S H15B 110.8 . . ?
C16S C15S H15C 110.8 . . ?
C14S C15S H15C 110.8 . . ?
H15B C15S H15C 108.8 . . ?
O4S C16S C15S 109.7(9) . . ?
O4S C16S H16B 109.7 . . ?
C15S C16S H16B 109.7 . . ?
O4S C16S H16C 109.7 . . ?
C15S C16S H16C 109.7 . . ?
H16B C16S H16C 108.2 . . ?
C16Q O4Q C13Q 103.8(12) . . ?
C16Q O4Q Na2' 136.1(13) . . ?
C13Q O4Q Na2' 120.0(13) . . ?
O4Q C13Q C14Q 108.7(9) . . ?
O4Q C13Q H13C 109.9 . . ?
C14Q C13Q H13C 109.9 . . ?
O4Q C13Q H13D 109.9 . . ?
C14Q C13Q H13D 109.9 . . ?
H13C C13Q H13D 108.3 . . ?
C13Q C14Q C15Q 104.1(8) . . ?
C13Q C14Q H14C 110.9 . . ?
C15Q C14Q H14C 110.9 . . ?
C13Q C14Q H14D 110.9 . . ?
C15Q C14Q H14D 110.9 . . ?
H14C C14Q H14D 109.0 . . ?
C14Q C15Q C16Q 105.1(7) . . ?
C14Q C15Q H15D 110.7 . . ?
C16Q C15Q H15D 110.7 . . ?
C14Q C15Q H15E 110.7 . . ?
C16Q C15Q H15E 110.7 . . ?
H15D C15Q H15E 108.8 . . ?
O4Q C16Q C15Q 109.9(9) . . ?
O4Q C16Q H16D 109.7 . . ?
C15Q C16Q H16D 109.7 . . ?
O4Q C16Q H16E 109.7 . . ?
C15Q C16Q H16E 109.7 . . ?
H16D C16Q H16E 108.2 . . ?
C17S O5S C20S 107.6(10) . . ?
C17S O5S Na2 119.7(17) . . ?
C20S O5S Na2 128.6(17) . . ?
O5S C17S C18S 107.3(10) . . ?
O5S C17S Na2 37.3(11) . . ?
C18S C17S Na2 138.0(17) . . ?
O5S C17S H17B 110.2 . . ?
C18S C17S H17B 110.2 . . ?
Na2 C17S H17B 77.8 . . ?
O5S C17S H17C 110.2 . . ?
C18S C17S H17C 110.2 . . ?
Na2 C17S H17C 105.3 . . ?
H17B C17S H17C 108.5 . . ?
C19S C18S C17S 102.5(9) . . ?
C19S C18S H18A 111.3 . . ?
C17S C18S H18A 111.3 . . ?
C19S C18S H18B 111.3 . . ?
C17S C18S H18B 111.3 . . ?
H18A C18S H18B 109.2 . . ?
C18S C19S C20S 101.7(9) . . ?
C18S C19S H19B 111.4 . . ?
C20S C19S H19B 111.4 . . ?
C18S C19S H19C 111.4 . . ?
C20S C19S H19C 111.4 . . ?
H19B C19S H19C 109.3 . . ?
O5S C20S C19S 106.7(10) . . ?
O5S C20S H20D 110.4 . . ?
C19S C20S H20D 110.4 . . ?
O5S C20S H20E 110.4 . . ?
C19S C20S H20E 110.4 . . ?
H20D C20S H20E 108.6 . . ?
C20Q O5Q C17Q 105.9(10) . . ?
C20Q O5Q Na2' 137.7(15) . . ?
C17Q O5Q Na2' 116.2(13) . . ?
O5Q C17Q C18Q 107.0(10) . . ?
O5Q C17Q H17D 110.3 . . ?
C18Q C17Q H17D 110.3 . . ?
O5Q C17Q H17E 110.3 . . ?
C18Q C17Q H17E 110.3 . . ?
H17D C17Q H17E 108.6 . . ?
C17Q C18Q C19Q 101.1(9) . . ?
C17Q C18Q H18C 111.6 . . ?
C19Q C18Q H18C 111.6 . . ?
C17Q C18Q H18D 111.6 . . ?
C19Q C18Q H18D 111.6 . . ?
H18C C18Q H18D 109.4 . . ?
C20Q C19Q C18Q 103.2(8) . . ?
C20Q C19Q H19D 111.1 . . ?
C18Q C19Q H19D 111.1 . . ?
C20Q C19Q H19E 111.1 . . ?
C18Q C19Q H19E 111.1 . . ?
H19D C19Q H19E 109.1 . . ?
O5Q C20Q C19Q 109.0(9) . . ?
O5Q C20Q H20F 109.9 . . ?
C19Q C20Q H20F 109.9 . . ?
O5Q C20Q H20G 109.9 . . ?
C19Q C20Q H20G 109.9 . . ?
H20F C20Q H20G 108.3 . . ?
C3Z O1Z C2Z 120(4) . . ?
C2Z C1Z H1ZA 109.5 . . ?
C2Z C1Z H1ZB 109.5 . . ?
H1ZA C1Z H1ZB 109.5 . . ?
C2Z C1Z H1ZC 109.5 . . ?
H1ZA C1Z H1ZC 109.5 . . ?
H1ZB C1Z H1ZC 109.5 . . ?
O1Z C2Z C1Z 101(3) . . ?
O1Z C2Z H2ZA 111.5 . . ?
C1Z C2Z H2ZA 111.5 . . ?
O1Z C2Z H2ZB 111.5 . . ?
C1Z C2Z H2ZB 111.5 . . ?
H2ZA C2Z H2ZB 109.3 . . ?
O1Z C3Z C4Z 148(6) . . ?
O1Z C3Z H3ZA 99.8 . . ?
C4Z C3Z H3ZA 99.8 . . ?
O1Z C3Z H3ZB 99.8 . . ?
C4Z C3Z H3ZB 99.8 . . ?
H3ZA C3Z H3ZB 104.1 . . ?
C3Z C4Z H4ZA 109.5 . . ?
C3Z C4Z H4ZB 109.5 . . ?
H4ZA C4Z H4ZB 109.5 . . ?
C3Z C4Z H4ZC 109.5 . . ?
H4ZA C4Z H4ZC 109.5 . . ?
H4ZB C4Z H4ZC 109.5 . . ?
C3' O1' C2' 150(5) . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
O1' C2' C1' 147(7) . . ?
O1' C2' H2'A 100.1 . . ?
C1' C2' H2'A 100.1 . . ?
O1' C2' H2'B 100.1 . . ?
C1' C2' H2'B 100.1 . . ?
H2'A C2' H2'B 104.2 . . ?
O1' C3' C4' 134(5) . . ?
O1' C3' H3'A 103.7 . . ?
C4' C3' H3'A 103.7 . . ?
O1' C3' H3'B 103.7 . . ?
C4' C3' H3'B 103.7 . . ?
H3'A C3' H3'B 105.3 . . ?
C3' C4' H4'A 109.5 . . ?
C3' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
C3' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 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 1.777(6) . ?
Ga1 N2 1.903(8) . ?
Ga1 N1 1.911(7) . ?
Ga1 O2 1.931(7) . ?
Ga2 O1 1.777(7) . ?
Ga2 N3 1.898(8) . ?
Ga2 N4 1.914(8) . ?
Ga2 O3 1.925(7) . ?
Na1 O3S 2.245(13) . ?
Na1 O1S 2.352(11) . ?
Na1 O4 2.362(8) . ?
Na1 O2S 2.375(14) . ?
Na1 O1Q 2.42(4) . ?
Na1 O3Q 2.46(2) . ?
Na1 O2Q 2.466(12) . ?
Na1 O2 2.533(8) . ?
Na2 O3 2.154(16) . ?
Na2 O5S 2.177(17) . ?
Na2 O4S 2.287(16) . ?
Na2 O4 2.405(17) . ?
Na2' O5Q 2.304(15) . ?
Na2' O4Q 2.330(14) . ?
Na2' O4 2.471(15) . ?
Na2' O3 2.483(13) . ?
O2 C73 1.309(11) . ?
O3 C73 1.331(11) . ?
O4 C73 1.249(12) . ?
N1 C1 1.404(12) . ?
N1 C13 1.426(11) . ?
N2 C2 1.358(14) . ?
N2 C25 1.435(13) . ?
N3 C37 1.408(14) . ?
N3 C49 1.409(14) . ?
N4 C38 1.393(12) . ?
N4 C61 1.420(13) . ?
C1 C2 1.380(14) . ?
C1 C5 1.449(16) . ?
C2 C3 1.482(16) . ?
C3 C12 1.380(17) . ?
C3 C4 1.40(2) . ?
C4 C9 1.36(2) . ?
C4 C5 1.429(17) . ?
C5 C6 1.384(18) . ?
C6 C7 1.405(19) . ?
C6 H6A 0.9500 . ?
C7 C8 1.41(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.43(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.48(2) . ?
C10 C11 1.39(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.36(2) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(14) . ?
C13 C18 1.424(13) . ?
C14 C15 1.396(12) . ?
C14 C19 1.538(13) . ?
C15 C16 1.395(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.357(15) . ?
C16 H16A 0.9500 . ?
C17 C18 1.406(13) . ?
C17 H17A 0.9500 . ?
C18 C22 1.503(14) . ?
C19 C20 1.493(16) . ?
C19 C21 1.543(17) . ?
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' 1.535(10) . ?
C22 C24' 1.542(10) . ?
C22 C24 1.545(10) . ?
C22 C23 1.548(10) . ?
C22 H22A 1.0000 . ?
C22 H22B 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 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25 C30 1.413(17) . ?
C25 C26 1.417(19) . ?
C26 C27 1.403(19) . ?
C26 C31 1.57(2) . ?
C27 C28 1.39(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.37(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(16) . ?
C29 H29A 0.9500 . ?
C30 C34 1.496(18) . ?
C31 C33 1.35(3) . ?
C31 C32 1.48(3) . ?
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 1.47(2) . ?
C34 C35 1.54(2) . ?
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 1.399(14) . ?
C37 C41 1.453(15) . ?
C38 C39 1.501(14) . ?
C39 C48 1.369(16) . ?
C39 C40 1.419(15) . ?
C40 C41 1.414(16) . ?
C40 C45 1.418(16) . ?
C41 C42 1.417(17) . ?
C42 C43 1.419(18) . ?
C42 H42A 0.9500 . ?
C43 C44 1.37(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.443(19) . ?
C44 H44A 0.9500 . ?
C45 C46 1.420(18) . ?
C46 C47 1.319(17) . ?
C46 H46A 0.9500 . ?
C47 C48 1.419(16) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.412(18) . ?
C49 C54 1.433(17) . ?
C50 C51 1.428(18) . ?
C50 C55 1.511(18) . ?
C51 C52 1.42(2) . ?
C51 H51A 0.9500 . ?
C52 C53 1.37(2) . ?
C52 H52A 0.9500 . ?
C53 C54 1.417(19) . ?
C53 H53A 0.9500 . ?
C54 C58 1.48(2) . ?
C55 C57 1.505(19) . ?
C55 C56 1.52(2) . ?
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 1.52(2) . ?
C58 C59 1.53(2) . ?
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 1.384(17) . ?
C61 C62 1.416(17) . ?
C62 C63 1.396(18) . ?
C62 C67 1.48(2) . ?
C63 C64 1.31(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.34(2) . ?
C64 H64A 0.9500 . ?
C65 C66 1.49(2) . ?
C65 H65A 0.9500 . ?
C66 C70 1.51(2) . ?
C67 C69 1.39(3) . ?
C67 C68 1.46(2) . ?
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' 1.541(10) . ?
C70 C71' 1.542(10) . ?
C70 C72 1.543(10) . ?
C70 C71 1.544(10) . ?
C70 H70A 1.0000 . ?
C70 H70B 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 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
O1S C4S 1.401(8) . ?
O1S C1S 1.418(8) . ?
C1S C2S 1.469(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.463(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.461(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1Q C4Q 1.411(9) . ?
O1Q C1Q 1.414(9) . ?
C1Q C2Q 1.473(9) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C2Q C3Q 1.472(9) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q C4Q 1.472(9) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9900 . ?
C4Q H4QB 0.9900 . ?
O2S C8S 1.408(9) . ?
O2S C5S 1.410(9) . ?
C5S C6S 1.471(9) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.472(9) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.470(9) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O2Q C8Q 1.409(8) . ?
O2Q C5Q 1.409(8) . ?
C5Q C6Q 1.470(9) . ?
C5Q H5QA 0.9900 . ?
C5Q H5QB 0.9900 . ?
C6Q C7Q 1.467(9) . ?
C6Q H6QA 0.9900 . ?
C6Q H6QB 0.9900 . ?
C7Q C8Q 1.468(9) . ?
C7Q H7QA 0.9900 . ?
C7Q H7QB 0.9900 . ?
C8Q H8QA 0.9900 . ?
C8Q H8QB 0.9900 . ?
O3S C12S 1.411(8) . ?
O3S C9S 1.415(8) . ?
C9S C10S 1.472(9) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.469(9) . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C11S C12S 1.469(9) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12B 0.9900 . ?
C12S H12C 0.9900 . ?
O3Q C9Q 1.413(9) . ?
O3Q C12Q 1.414(9) . ?
C9Q C10Q 1.470(9) . ?
C9Q H9QA 0.9900 . ?
C9Q H9QB 0.9900 . ?
C10Q C11Q 1.472(9) . ?
C10Q H10E 0.9900 . ?
C10Q H10F 0.9900 . ?
C11Q C12Q 1.472(9) . ?
C11Q H11D 0.9900 . ?
C11Q H11E 0.9900 . ?
C12Q H12D 0.9900 . ?
C12Q H12E 0.9900 . ?
O4S C16S 1.406(9) . ?
O4S C13S 1.409(9) . ?
C13S C14S 1.466(9) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S C15S 1.465(9) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15S C16S 1.465(9) . ?
C15S H15B 0.9900 . ?
C15S H15C 0.9900 . ?
C16S H16B 0.9900 . ?
C16S H16C 0.9900 . ?
O4Q C16Q 1.406(9) . ?
O4Q C13Q 1.408(9) . ?
C13Q C14Q 1.463(9) . ?
C13Q H13C 0.9900 . ?
C13Q H13D 0.9900 . ?
C14Q C15Q 1.463(9) . ?
C14Q H14C 0.9900 . ?
C14Q H14D 0.9900 . ?
C15Q C16Q 1.463(9) . ?
C15Q H15D 0.9900 . ?
C15Q H15E 0.9900 . ?
C16Q H16D 0.9900 . ?
C16Q H16E 0.9900 . ?
O5S C17S 1.408(9) . ?
O5S C20S 1.410(9) . ?
C17S C18S 1.472(9) . ?
C17S H17B 0.9900 . ?
C17S H17C 0.9900 . ?
C18S C19S 1.469(9) . ?
C18S H18A 0.9900 . ?
C18S H18B 0.9900 . ?
C19S C20S 1.475(9) . ?
C19S H19B 0.9900 . ?
C19S H19C 0.9900 . ?
C20S H20D 0.9900 . ?
C20S H20E 0.9900 . ?
O5Q C20Q 1.407(9) . ?
O5Q C17Q 1.413(9) . ?
C17Q C18Q 1.471(9) . ?
C17Q H17D 0.9900 . ?
C17Q H17E 0.9900 . ?
C18Q C19Q 1.471(9) . ?
C18Q H18C 0.9900 . ?
C18Q H18D 0.9900 . ?
C19Q C20Q 1.467(9) . ?
C19Q H19D 0.9900 . ?
C19Q H19E 0.9900 . ?
C20Q H20F 0.9900 . ?
C20Q H20G 0.9900 . ?
O1Z C3Z 1.431(6) . ?
O1Z C2Z 1.432(6) . ?
C1Z C2Z 1.540(6) . ?
C1Z H1ZA 0.9800 . ?
C1Z H1ZB 0.9800 . ?
C1Z H1ZC 0.9800 . ?
C2Z H2ZA 0.9900 . ?
C2Z H2ZB 0.9900 . ?
C3Z C4Z 1.539(6) . ?
C3Z H3ZA 0.9900 . ?
C3Z H3ZB 0.9900 . ?
C4Z H4ZA 0.9800 . ?
C4Z H4ZB 0.9800 . ?
C4Z H4ZC 0.9800 . ?
O1' C3' 1.430(6) . ?
O1' C2' 1.433(6) . ?
C1' C2' 1.542(6) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3' C4' 1.537(6) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
