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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/7/70/74/7707489.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_7707489
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            'C118 H169 Ga2 N8 Na2 O12.67'
_chemical_formula_weight         2087.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                92.1513(15)
_cell_angle_beta                 95.3102(15)
_cell_angle_gamma                98.1137(12)
_cell_formula_units_Z            4
_cell_length_a                   12.93764(19)
_cell_length_b                   20.7157(3)
_cell_length_c                   44.2008(9)
_cell_measurement_reflns_used    20985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.8450
_cell_measurement_theta_min      1.9160
_cell_volume                     11662.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1291
_diffrn_reflns_av_unetI/netI     0.1380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            177556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.755
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       stick
_exptl_crystal_F_000             4473
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2705
_refine_ls_number_reflns         56234
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0953
_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)+(0.1751P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43375
_reflns_number_total             56234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01199e25.cif
_cod_data_source_block           gabianCyNCOnaco2
_cod_depositor_comments
'Adding full bibliography for 7707480--7707489.cif.'
_cod_original_cell_volume        11662.1(4)
_cod_database_code               7707489
_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   0.809
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ga1A Ga 1.14251(4) -0.42463(3) 0.15666(2) 0.01127(12) Uani 1 1 d . . . . .
Ga2A Ga 1.35515(4) -0.57224(3) 0.34464(2) 0.01203(12) Uani 1 1 d . . . . .
Na1A Na 1.08608(19) -0.64875(11) 0.22409(5) 0.0219(5) Uani 1 1 d . . . . .
Na2A Na 1.4238(2) -0.33931(11) 0.27600(6) 0.0234(5) Uani 1 1 d . . . . .
O1A O 1.1099(3) -0.49698(17) 0.17945(8) 0.0146(7) Uani 1 1 d . . . . .
O2A O 1.0734(3) -0.53859(18) 0.22340(9) 0.0174(8) Uani 1 1 d . . . . .
O3A O 1.2790(3) -0.34949(19) 0.23745(9) 0.0178(8) Uani 1 1 d . . . . .
O4A O 1.3867(3) -0.49356(18) 0.32506(9) 0.0165(8) Uani 1 1 d . . . . .
O5A O 1.4345(3) -0.44740(19) 0.28333(10) 0.0205(8) Uani 1 1 d . . . . .
O6A O 1.2220(3) -0.6304(2) 0.26180(9) 0.0214(9) Uani 1 1 d . . . . .
O7A O 0.9104(4) -0.6777(3) 0.20698(14) 0.0445(14) Uani 1 1 d . . . . .
O8A O 1.0866(4) -0.7690(2) 0.22534(11) 0.0323(11) Uani 1 1 d . . . . .
O9A O 1.1795(4) -0.6855(2) 0.18524(10) 0.0294(10) Uani 1 1 d . . . . .
O10A O 1.3281(4) -0.3122(2) 0.31649(10) 0.0271(10) Uani 1 1 d . . . . .
O11A O 1.4051(4) -0.2199(2) 0.27758(11) 0.0304(10) Uani 1 1 d . . . . .
O12A O 1.5947(11) -0.2891(6) 0.3121(3) 0.034(4) Uani 0.333(10) 1 d D U P A 1
O13A O 1.6014(10) -0.3426(6) 0.2546(3) 0.028(4) Uani 0.333(10) 1 d D U P A 1
O12Q O 1.6009(6) -0.3057(4) 0.27621(18) 0.039(2) Uani 0.667(10) 1 d D U P A 2
N1A N 1.0428(3) -0.3699(2) 0.14263(10) 0.0136(9) Uani 1 1 d . . . . .
N2A N 1.1643(4) -0.4507(2) 0.11647(10) 0.0136(9) Uani 1 1 d . . . . .
N3A N 1.1402(3) -0.4294(2) 0.22395(10) 0.0130(9) Uani 1 1 d . . . . .
N4A N 1.2469(3) -0.3817(2) 0.18693(10) 0.0123(8) Uani 1 1 d . . . . .
N5A N 1.3499(4) -0.5518(2) 0.38675(10) 0.0151(9) Uani 1 1 d . . . . .
N6A N 1.4543(3) -0.6303(2) 0.35323(10) 0.0146(9) Uani 1 1 d . . . . .
N7A N 1.3636(4) -0.5554(2) 0.27927(10) 0.0151(9) Uani 1 1 d . . . . .
N8A N 1.2493(3) -0.6076(2) 0.31320(10) 0.0139(9) Uani 1 1 d . . . . .
C1A C 1.0434(4) -0.3721(3) 0.11119(12) 0.0138(10) Uani 1 1 d . . . . .
C2A C 1.1024(4) -0.4136(3) 0.09776(12) 0.0135(10) Uani 1 1 d . . . . .
C3A C 1.0889(4) -0.4097(3) 0.06486(12) 0.0152(10) Uani 1 1 d . . . . .
C4A C 1.0202(5) -0.3618(3) 0.05935(13) 0.0187(11) Uani 1 1 d . . . . .
C5A C 0.9903(4) -0.3380(3) 0.08740(13) 0.0171(11) Uani 1 1 d . . . . .
C6A C 0.9223(5) -0.2916(3) 0.08590(15) 0.0228(12) Uani 1 1 d . . . . .
H6AA H 0.899078 -0.274469 0.103913 0.027 Uiso 1 1 calc R U . . .
C7A C 0.8879(6) -0.2699(3) 0.05664(17) 0.0310(15) Uani 1 1 d . . . . .
H7AA H 0.841321 -0.238220 0.055499 0.037 Uiso 1 1 calc R U . . .
C8A C 0.9206(5) -0.2937(3) 0.03031(15) 0.0299(15) Uani 1 1 d . . . . .
H8AA H 0.898331 -0.277145 0.011424 0.036 Uiso 1 1 calc R U . . .
C9A C 0.9875(5) -0.3431(3) 0.03080(15) 0.0257(13) Uani 1 1 d . . . . .
C10A C 1.0251(6) -0.3741(4) 0.00580(15) 0.0329(15) Uani 1 1 d . . . . .
H10C H 1.004820 -0.362976 -0.014329 0.040 Uiso 1 1 calc R U . . .
C11A C 1.0906(6) -0.4200(3) 0.01055(14) 0.0297(14) Uani 1 1 d . . . . .
H11A H 1.114386 -0.440139 -0.006641 0.036 Uiso 1 1 calc R U . . .
C12A C 1.1244(5) -0.4386(3) 0.03967(12) 0.0190(11) Uani 1 1 d . . . . .
H12A H 1.170580 -0.470305 0.042066 0.023 Uiso 1 1 calc R U . . .
C13A C 0.9677(4) -0.3366(3) 0.15601(13) 0.0159(10) Uani 1 1 d . . . . .
C14A C 0.9947(4) -0.2696(3) 0.16589(12) 0.0162(11) Uani 1 1 d . . . . .
C15A C 0.9175(5) -0.2361(3) 0.17527(13) 0.0178(11) Uani 1 1 d . . . . .
H15A H 0.935132 -0.191141 0.181486 0.021 Uiso 1 1 calc R U . . .
C16A C 0.8134(5) -0.2664(3) 0.17590(14) 0.0227(12) Uani 1 1 d . . . . .
H16A H 0.760835 -0.242449 0.182053 0.027 Uiso 1 1 calc R U . . .
C17A C 0.7898(5) -0.3317(3) 0.16738(17) 0.0276(14) Uani 1 1 d . . . . .
H17A H 0.719982 -0.353003 0.167921 0.033 Uiso 1 1 calc R U . . .
C18A C 0.8664(4) -0.3679(3) 0.15785(15) 0.0200(11) Uani 1 1 d . . . . .
C19A C 1.1063(5) -0.2348(3) 0.16678(17) 0.0264(13) Uani 1 1 d . . . . .
H19A H 1.150181 -0.266875 0.159271 0.032 Uiso 1 1 calc R U . . .
C20A C 1.1139(7) -0.1777(5) 0.1456(2) 0.053(2) Uani 1 1 d . . . . .
H20A H 1.187658 -0.158692 0.145434 0.080 Uiso 1 1 calc R U . . .
H20B H 1.074179 -0.144369 0.152984 0.080 Uiso 1 1 calc R U . . .
H20C H 1.084895 -0.193467 0.124997 0.080 Uiso 1 1 calc R U . . .
C21A C 1.1499(6) -0.2126(4) 0.19872(19) 0.044(2) Uani 1 1 d . . . . .
H21A H 1.147529 -0.250364 0.211482 0.066 Uiso 1 1 calc R U . . .
H21B H 1.107925 -0.181314 0.206797 0.066 Uiso 1 1 calc R U . . .
H21C H 1.222731 -0.191670 0.198741 0.066 Uiso 1 1 calc R U . . .
C22A C 0.8317(5) -0.4402(3) 0.14801(17) 0.0287(14) Uani 1 1 d . . . . .
H22A H 0.896328 -0.460947 0.146264 0.034 Uiso 1 1 calc R U . . .
C23A C 0.7695(6) -0.4465(4) 0.11691(18) 0.0362(16) Uani 1 1 d . . . . .
H23A H 0.745402 -0.492735 0.111250 0.054 Uiso 1 1 calc R U . . .
H23B H 0.814194 -0.427550 0.101818 0.054 Uiso 1 1 calc R U . . .
H23C H 0.708728 -0.423276 0.117588 0.054 Uiso 1 1 calc R U . . .
C24A C 0.7688(6) -0.4765(3) 0.17144(19) 0.0380(17) Uani 1 1 d . . . . .
H24A H 0.748345 -0.522314 0.164396 0.057 Uiso 1 1 calc R U . . .
H24B H 0.705807 -0.456341 0.173950 0.057 Uiso 1 1 calc R U . . .
H24C H 0.812051 -0.474007 0.190979 0.057 Uiso 1 1 calc R U . . .
C25A C 1.1754(4) -0.5141(2) 0.10400(11) 0.0129(10) Uani 1 1 d . . . . .
C26A C 1.2774(4) -0.5280(3) 0.09986(13) 0.0167(11) Uani 1 1 d . . . . .
C27A C 1.2863(4) -0.5880(3) 0.08543(14) 0.0206(11) Uani 1 1 d . . . . .
H27A H 1.354228 -0.598092 0.082540 0.025 Uiso 1 1 calc R U . . .
C28A C 1.1983(5) -0.6337(3) 0.07508(14) 0.0237(12) Uani 1 1 d . . . . .
H28A H 1.206246 -0.673540 0.064843 0.028 Uiso 1 1 calc R U . . .
C29A C 1.0999(4) -0.6196(3) 0.08003(13) 0.0181(11) Uani 1 1 d . . . . .
H29A H 1.040025 -0.650649 0.073331 0.022 Uiso 1 1 calc R U . . .
C30A C 1.0860(4) -0.5605(3) 0.09478(12) 0.0152(10) Uani 1 1 d . . . . .
C31A C 1.3727(4) -0.4794(3) 0.10961(13) 0.0174(11) Uani 1 1 d . . . . .
H31A H 1.359617 -0.456497 0.128899 0.021 Uiso 1 1 calc R U . . .
C32A C 1.3878(5) -0.4282(3) 0.08596(14) 0.0233(12) Uani 1 1 d . . . . .
H32A H 1.324359 -0.407519 0.082801 0.035 Uiso 1 1 calc R U . . .
H32B H 1.401083 -0.449183 0.066732 0.035 Uiso 1 1 calc R U . . .
H32C H 1.447694 -0.395091 0.093124 0.035 Uiso 1 1 calc R U . . .
C33A C 1.4737(5) -0.5095(3) 0.11609(15) 0.0253(13) Uani 1 1 d . . . . .
H33A H 1.462843 -0.543104 0.130942 0.038 Uiso 1 1 calc R U . . .
H33B H 1.530806 -0.475333 0.124288 0.038 Uiso 1 1 calc R U . . .
H33C H 1.492102 -0.529145 0.097172 0.038 Uiso 1 1 calc R U . . .
C34A C 0.9766(4) -0.5496(3) 0.10072(12) 0.0165(11) Uani 1 1 d . . . . .
H34A H 0.981116 -0.504401 0.110012 0.020 Uiso 1 1 calc R U . . .
C35A C 0.9024(5) -0.5546(3) 0.07104(14) 0.0237(12) Uani 1 1 d . . . . .
H35A H 0.929670 -0.521715 0.057305 0.036 Uiso 1 1 calc R U . . .
H35B H 0.832402 -0.547038 0.075772 0.036 Uiso 1 1 calc R U . . .
H35C H 0.897908 -0.598234 0.061205 0.036 Uiso 1 1 calc R U . . .
C36A C 0.9302(5) -0.5977(3) 0.12336(14) 0.0214(12) Uani 1 1 d . . . . .
H36A H 0.976930 -0.593615 0.142318 0.032 Uiso 1 1 calc R U . . .
H36B H 0.923190 -0.642383 0.114551 0.032 Uiso 1 1 calc R U . . .
H36C H 0.861091 -0.587622 0.127638 0.032 Uiso 1 1 calc R U . . .
C37A C 1.1074(4) -0.4923(2) 0.20911(12) 0.0143(10) Uani 1 1 d . . . . .
C38A C 1.0995(4) -0.4154(3) 0.25327(12) 0.0153(10) Uani 1 1 d . . . . .
H38A H 1.119767 -0.367492 0.258115 0.018 Uiso 1 1 calc R U . . .
C39A C 1.1474(4) -0.4500(3) 0.28011(12) 0.0148(10) Uani 1 1 d . . . . .
H39A H 1.133894 -0.497815 0.275682 0.018 Uiso 1 1 calc R U . . .
H39B H 1.224267 -0.436368 0.282853 0.018 Uiso 1 1 calc R U . . .
C40A C 1.1001(5) -0.4333(3) 0.30930(13) 0.0220(12) Uani 1 1 d . . . . .
H40A H 1.129026 -0.457948 0.326053 0.026 Uiso 1 1 calc R U . . .
H40B H 1.120099 -0.386141 0.314841 0.026 Uiso 1 1 calc R U . . .
C41A C 0.9815(5) -0.4497(3) 0.30561(14) 0.0215(12) Uani 1 1 d . . . . .
H41A H 0.953243 -0.438037 0.324826 0.026 Uiso 1 1 calc R U . . .
H41B H 0.961238 -0.497237 0.301155 0.026 Uiso 1 1 calc R U . . .
C42A C 0.9345(5) -0.4126(3) 0.27983(15) 0.0229(12) Uani 1 1 d . . . . .
H42A H 0.950571 -0.365071 0.284954 0.027 Uiso 1 1 calc R U . . .
H42B H 0.857302 -0.424722 0.277378 0.027 Uiso 1 1 calc R U . . .
C43A C 0.9791(4) -0.4283(3) 0.24993(13) 0.0192(11) Uani 1 1 d . . . . .
H43A H 0.951804 -0.401227 0.233913 0.023 Uiso 1 1 calc R U . . .
H43B H 0.955224 -0.474740 0.243505 0.023 Uiso 1 1 calc R U . . .
C44A C 1.2275(4) -0.3852(3) 0.21638(12) 0.0141(7) Uani 1 1 d . . . . .
C45A C 1.3338(4) -0.3320(3) 0.18050(12) 0.0140(10) Uani 1 1 d . . . . .
H45A H 1.327367 -0.290328 0.191833 0.017 Uiso 1 1 calc R U . . .
C46A C 1.4403(4) -0.3513(3) 0.19046(13) 0.0176(11) Uani 1 1 d . . . . .
H46A H 1.448434 -0.392161 0.179158 0.021 Uiso 1 1 calc R U . . .
H46B H 1.444509 -0.359650 0.212413 0.021 Uiso 1 1 calc R U . . .
C47A C 1.5291(4) -0.2978(3) 0.18469(13) 0.0209(12) Uani 1 1 d . . . . .
H47A H 1.597531 -0.311425 0.191458 0.025 Uiso 1 1 calc R U . . .
H47B H 1.522805 -0.257250 0.196524 0.025 Uiso 1 1 calc R U . . .
C48A C 1.5242(5) -0.2848(3) 0.15060(14) 0.0223(12) Uani 1 1 d . . . . .
H48A H 1.537148 -0.324210 0.138982 0.027 Uiso 1 1 calc R U . . .
H48B H 1.579580 -0.248493 0.147139 0.027 Uiso 1 1 calc R U . . .
C49A C 1.4156(5) -0.2672(3) 0.13921(15) 0.0221(12) Uani 1 1 d . . . . .
H49A H 1.406347 -0.224960 0.149059 0.027 Uiso 1 1 calc R U . . .
H49B H 1.411773 -0.262280 0.116957 0.027 Uiso 1 1 calc R U . . .
C50A C 1.3278(4) -0.3200(3) 0.14641(13) 0.0162(11) Uani 1 1 d . . . . .
H50A H 1.332867 -0.361064 0.134848 0.019 Uiso 1 1 calc R U . . .
H50B H 1.259087 -0.306460 0.139867 0.019 Uiso 1 1 calc R U . . .
C51A C 1.4188(4) -0.5898(3) 0.40190(12) 0.0149(10) Uani 1 1 d . . . . .
C52A C 1.4716(4) -0.6294(3) 0.38472(12) 0.0143(10) Uani 1 1 d . . . . .
C53A C 1.5378(4) -0.6643(3) 0.40553(13) 0.0184(11) Uani 1 1 d . . . . .
C54A C 1.5193(5) -0.6426(3) 0.43509(13) 0.0192(11) Uani 1 1 d . . . . .
C55A C 1.4475(5) -0.5962(3) 0.43410(13) 0.0188(11) Uani 1 1 d . . . . .
C56A C 1.4227(5) -0.5702(3) 0.46131(14) 0.0257(13) Uani 1 1 d . . . . .
H56A H 1.373766 -0.540097 0.461548 0.031 Uiso 1 1 calc R U . . .
C57A C 1.4720(6) -0.5896(3) 0.48903(14) 0.0308(15) Uani 1 1 d . . . . .
H57A H 1.456141 -0.571210 0.507748 0.037 Uiso 1 1 calc R U . . .
C58A C 1.5422(6) -0.6344(4) 0.48965(15) 0.0358(16) Uani 1 1 d . . . . .
H58A H 1.572953 -0.646295 0.508598 0.043 Uiso 1 1 calc R U . . .
C59A C 1.5685(5) -0.6627(3) 0.46196(14) 0.0261(13) Uani 1 1 d . . . . .
C60A C 1.6382(6) -0.7091(4) 0.45813(16) 0.0371(17) Uani 1 1 d . . . . .
H60A H 1.673468 -0.724901 0.475531 0.044 Uiso 1 1 calc R U . . .
C61A C 1.6551(6) -0.7314(4) 0.42969(17) 0.0346(16) Uani 1 1 d . . . . .
H61A H 1.701688 -0.762543 0.427842 0.042 Uiso 1 1 calc R U . . .
C62A C 1.6047(5) -0.7091(3) 0.40267(15) 0.0271(14) Uani 1 1 d . . . . .
H62A H 1.617484 -0.725094 0.383153 0.033 Uiso 1 1 calc R U . . .
C63A C 1.3418(4) -0.4892(3) 0.40105(12) 0.0146(10) Uani 1 1 d . . . . .
C64A C 1.4328(5) -0.4422(3) 0.40904(12) 0.0174(11) Uani 1 1 d . . . . .
C65A C 1.4199(5) -0.3838(3) 0.42480(14) 0.0228(12) Uani 1 1 d . . . . .
H65A H 1.479179 -0.351925 0.430920 0.027 Uiso 1 1 calc R U . . .
C66A C 1.3205(5) -0.3727(3) 0.43141(14) 0.0252(13) Uani 1 1 d . . . . .
H66A H 1.312986 -0.333373 0.442223 0.030 Uiso 1 1 calc R U . . .
C67A C 1.2349(5) -0.4167(3) 0.42276(13) 0.0198(12) Uani 1 1 d . . . . .
H67A H 1.168031 -0.407226 0.427227 0.024 Uiso 1 1 calc R U . . .
C68A C 1.2420(5) -0.4758(3) 0.40738(13) 0.0195(11) Uani 1 1 d . . . . .
C69A C 1.5415(5) -0.4518(3) 0.40065(13) 0.0199(11) Uani 1 1 d . . . . .
H69A H 1.536584 -0.496669 0.390910 0.024 Uiso 1 1 calc R U . . .
C70A C 1.5790(5) -0.4016(3) 0.37730(15) 0.0263(13) Uani 1 1 d . . . . .
H70A H 1.529566 -0.407492 0.358886 0.039 Uiso 1 1 calc R U . . .
H70B H 1.648773 -0.408410 0.372065 0.039 Uiso 1 1 calc R U . . .
H70C H 1.582314 -0.357245 0.386217 0.039 Uiso 1 1 calc R U . . .
C71A C 1.6218(5) -0.4460(4) 0.42851(16) 0.0326(15) Uani 1 1 d . . . . .
H71A H 1.599383 -0.479086 0.442771 0.049 Uiso 1 1 calc R U . . .
H71B H 1.627478 -0.402451 0.438474 0.049 Uiso 1 1 calc R U . . .
H71C H 1.690273 -0.452870 0.422179 0.049 Uiso 1 1 calc R U . . .
C72A C 1.1450(5) -0.5260(3) 0.39883(14) 0.0225(12) Uani 1 1 d . . . . .
H72A H 1.154978 -0.547616 0.378895 0.027 Uiso 1 1 calc R U . . .
C73A C 1.0428(5) -0.4966(3) 0.39409(17) 0.0322(15) Uani 1 1 d . . . . .
H73A H 0.985995 -0.530376 0.385385 0.048 Uiso 1 1 calc R U . . .
H73B H 1.051774 -0.460956 0.380173 0.048 Uiso 1 1 calc R U . . .
H73C H 1.025379 -0.479659 0.413691 0.048 Uiso 1 1 calc R U . . .
C74A C 1.1365(6) -0.5796(3) 0.42182(18) 0.0341(16) Uani 1 1 d . . . . .
H74A H 1.073096 -0.611043 0.415976 0.051 Uiso 1 1 calc R U . . .
H74B H 1.132591 -0.559983 0.442127 0.051 Uiso 1 1 calc R U . . .
H74C H 1.198290 -0.602104 0.422064 0.051 Uiso 1 1 calc R U . . .
C75A C 1.5208(4) -0.6594(3) 0.33452(12) 0.0133(10) Uani 1 1 d . . . . .
C76A C 1.6108(4) -0.6224(3) 0.32586(12) 0.0163(11) Uani 1 1 d . . . . .
C77A C 1.6725(5) -0.6509(3) 0.30615(14) 0.0228(12) Uani 1 1 d . . . . .
H77A H 1.731509 -0.625077 0.299221 0.027 Uiso 1 1 calc R U . . .
C78A C 1.6480(5) -0.7167(3) 0.29660(15) 0.0272(13) Uani 1 1 d . . . . .
H78A H 1.692119 -0.736348 0.284106 0.033 Uiso 1 1 calc R U . . .
C79A C 1.5597(5) -0.7528(3) 0.30543(14) 0.0207(12) Uani 1 1 d . . . . .
H79A H 1.541745 -0.797059 0.298111 0.025 Uiso 1 1 calc R U . . .
C80A C 1.4953(4) -0.7265(3) 0.32489(13) 0.0174(11) Uani 1 1 d . . . . .
C81A C 1.6469(4) -0.5521(3) 0.33773(14) 0.0191(11) Uani 1 1 d . . . . .
H81A H 1.585831 -0.535877 0.346243 0.023 Uiso 1 1 calc R U . . .
C82A C 1.6812(6) -0.5066(3) 0.31292(17) 0.0321(15) Uani 1 1 d . . . . .
H82A H 1.692524 -0.461252 0.321155 0.048 Uiso 1 1 calc R U . . .
H82B H 1.626457 -0.511642 0.295779 0.048 Uiso 1 1 calc R U . . .
H82C H 1.746583 -0.517573 0.305942 0.048 Uiso 1 1 calc R U . . .
C83A C 1.7332(6) -0.5490(4) 0.36344(16) 0.0335(15) Uani 1 1 d . . . . .
H83A H 1.755411 -0.503497 0.370771 0.050 Uiso 1 1 calc R U . . .
H83B H 1.793069 -0.566981 0.356130 0.050 Uiso 1 1 calc R U . . .
H83C H 1.707252 -0.574585 0.380101 0.050 Uiso 1 1 calc R U . . .
C84A C 1.3972(4) -0.7680(3) 0.33390(13) 0.0186(11) Uani 1 1 d . . . . .
H84A H 1.366604 -0.742182 0.349508 0.022 Uiso 1 1 calc R U . . .
C85A C 1.3153(5) -0.7833(3) 0.30617(16) 0.0281(14) Uani 1 1 d . . . . .
H85A H 1.297190 -0.742443 0.298166 0.042 Uiso 1 1 calc R U . . .
H85B H 1.252165 -0.809503 0.312261 0.042 Uiso 1 1 calc R U . . .
H85C H 1.344326 -0.807821 0.290396 0.042 Uiso 1 1 calc R U . . .
C86A C 1.4216(5) -0.8321(3) 0.34787(17) 0.0299(14) Uani 1 1 d . . . . .
H86A H 1.479553 -0.822281 0.364027 0.045 Uiso 1 1 calc R U . . .
H86B H 1.441515 -0.861056 0.332038 0.045 Uiso 1 1 calc R U . . .
H86C H 1.359246 -0.853740 0.356402 0.045 Uiso 1 1 calc R U . . .
C87A C 1.3959(4) -0.4952(3) 0.29579(13) 0.0147(10) Uani 1 1 d . . . . .
C88A C 1.4133(4) -0.5623(3) 0.25041(13) 0.0186(11) Uani 1 1 d . . . . .
H88A H 1.481383 -0.532077 0.253360 0.022 Uiso 1 1 calc R U . . .
C89A C 1.4431(5) -0.6309(3) 0.24570(14) 0.0242(13) Uani 1 1 d . . . . .
H89A H 1.379145 -0.663334 0.240873 0.029 Uiso 1 1 calc R U . . .
H89B H 1.482076 -0.643371 0.264408 0.029 Uiso 1 1 calc R U . . .
C90A C 1.5125(6) -0.6291(4) 0.21898(16) 0.0342(16) Uani 1 1 d . . . . .
H90A H 1.577167 -0.597573 0.224371 0.041 Uiso 1 1 calc R U . . .
H90B H 1.533367 -0.672754 0.215459 0.041 Uiso 1 1 calc R U . . .
C91A C 1.4551(7) -0.6096(4) 0.19005(16) 0.0368(17) Uani 1 1 d . . . . .
H91A H 1.393219 -0.642730 0.183769 0.044 Uiso 1 1 calc R U . . .
H91B H 1.502061 -0.607611 0.173542 0.044 Uiso 1 1 calc R U . . .
C92A C 1.4195(6) -0.5424(3) 0.19517(15) 0.0308(15) Uani 1 1 d . . . . .
H92A H 1.482033 -0.508504 0.198657 0.037 Uiso 1 1 calc R U . . .
H92B H 1.377110 -0.532175 0.176633 0.037 Uiso 1 1 calc R U . . .
C93A C 1.3544(5) -0.5405(3) 0.22242(13) 0.0207(12) Uani 1 1 d . . . . .
H93A H 1.339289 -0.495551 0.226257 0.025 Uiso 1 1 calc R U . . .
H93B H 1.286704 -0.569585 0.217792 0.025 Uiso 1 1 calc R U . . .
C94A C 1.2721(4) -0.6004(3) 0.28408(12) 0.0141(7) Uani 1 1 d . . . . .
C95A C 1.1528(4) -0.6513(3) 0.31680(14) 0.0188(11) Uani 1 1 d . . . . .
H95A H 1.144306 -0.687479 0.300727 0.023 Uiso 1 1 calc R U . . .
C96A C 1.0581(4) -0.6148(3) 0.31229(16) 0.0250(13) Uani 1 1 d . . . . .
H96A H 1.054078 -0.597944 0.291627 0.030 Uiso 1 1 calc R U . . .
H96B H 1.067327 -0.577081 0.327190 0.030 Uiso 1 1 calc R U . . .
C97A C 0.9550(5) -0.6596(4) 0.3164(2) 0.044(2) Uani 1 1 d . . . . .
H97A H 0.895758 -0.634128 0.314375 0.053 Uiso 1 1 calc R U . . .
H97B H 0.942113 -0.695118 0.300249 0.053 Uiso 1 1 calc R U . . .
C98A C 0.9614(5) -0.6890(4) 0.3477(2) 0.0392(18) Uani 1 1 d . . . . .
H98A H 0.967461 -0.653790 0.363792 0.047 Uiso 1 1 calc R U . . .
H98B H 0.896364 -0.719506 0.349580 0.047 Uiso 1 1 calc R U . . .
C99A C 1.0551(5) -0.7251(3) 0.35189(16) 0.0264(13) Uani 1 1 d . . . . .
H99A H 1.044995 -0.763160 0.337127 0.032 Uiso 1 1 calc R U . . .
H99B H 1.060033 -0.741674 0.372616 0.032 Uiso 1 1 calc R U . . .
C100 C 1.1584(4) -0.6810(3) 0.34731(14) 0.0193(11) Uani 1 1 d . . . . .
H10F H 1.172875 -0.645716 0.363541 0.023 Uiso 1 1 calc R U . . .
H10G H 1.217017 -0.707049 0.348992 0.023 Uiso 1 1 calc R U . . .
C101 C 0.8119(9) -0.6131(6) 0.2357(3) 0.040(2) Uani 0.799(12) 1 d D . P B 1
H10H H 0.769681 -0.577348 0.234496 0.060 Uiso 0.799(12) 1 calc R U P B 1
H10I H 0.872981 -0.600670 0.250653 0.060 Uiso 0.799(12) 1 calc R U P B 1
H10J H 0.769393 -0.652391 0.241915 0.060 Uiso 0.799(12) 1 calc R U P B 1
C102 C 0.8474(6) -0.6262(4) 0.20580(19) 0.0250(17) Uani 0.799(12) 1 d D . P B 1
H10K H 0.785748 -0.638596 0.190664 0.030 Uiso 0.799(12) 1 calc R U P B 1
H10L H 0.888768 -0.586124 0.199253 0.030 Uiso 0.799(12) 1 calc R U P B 1
C11Q C 0.886(2) -0.6628(14) 0.2409(7) 0.0250(17) Uani 0.201(12) 1 d D . P B 2
H11B H 0.836207 -0.699340 0.247144 0.030 Uiso 0.201(12) 1 calc R U P B 2
H12Q H 0.952084 -0.660159 0.254586 0.030 Uiso 0.201(12) 1 calc R U P B 2
C12Q C 0.843(4) -0.602(2) 0.2446(12) 0.040(2) Uani 0.201(12) 1 d D . P B 2
H12J H 0.783678 -0.609074 0.257026 0.060 Uiso 0.201(12) 1 calc R U P B 2
H12K H 0.818207 -0.588168 0.224530 0.060 Uiso 0.201(12) 1 calc R U P B 2
H12L H 0.896914 -0.568200 0.254574 0.060 Uiso 0.201(12) 1 calc R U P B 2
C103 C 0.8542(7) -0.7403(4) 0.1963(2) 0.044(2) Uani 1 1 d . . . . .
H10M H 0.780823 -0.743266 0.201366 0.053 Uiso 1 1 calc R U . . .
H10N H 0.886503 -0.774887 0.206867 0.053 Uiso 1 1 calc R U . . .
C104 C 0.8541(8) -0.7524(4) 0.1621(2) 0.049(2) Uani 1 1 d . . . . .
H10O H 0.817540 -0.796293 0.156055 0.074 Uiso 1 1 calc R U . . .
H10P H 0.926624 -0.748666 0.156895 0.074 Uiso 1 1 calc R U . . .
H10Q H 0.818232 -0.719972 0.151478 0.074 Uiso 1 1 calc R U . . .
C105 C 1.0605(7) -0.8052(4) 0.25088(18) 0.043(2) Uani 1 1 d . . . . .
H10R H 1.048527 -0.851959 0.244968 0.064 Uiso 1 1 calc R U . . .
H10S H 0.996668 -0.792482 0.258178 0.064 Uiso 1 1 calc R U . . .
H10T H 1.118303 -0.796290 0.267117 0.064 Uiso 1 1 calc R U . . .
C106 C 1.1844(6) -0.7789(3) 0.21508(18) 0.0360(16) Uani 1 1 d . . . . .
H10U H 1.190632 -0.825967 0.214349 0.043 Uiso 1 1 calc R U . . .
H10V H 1.242865 -0.755563 0.229158 0.043 Uiso 1 1 calc R U . . .
C107 C 1.1888(7) -0.7527(4) 0.18352(17) 0.0392(17) Uani 1 1 d . . . . .
H10W H 1.256081 -0.758959 0.175677 0.047 Uiso 1 1 calc R U . . .
H10X H 1.130883 -0.776605 0.169434 0.047 Uiso 1 1 calc R U . . .
C108 C 1.1764(6) -0.6593(4) 0.15604(15) 0.0345(16) Uani 1 1 d . . . . .
H10Y H 1.242436 -0.662830 0.147301 0.052 Uiso 1 1 calc R U . . .
H11C H 1.166865 -0.613237 0.157857 0.052 Uiso 1 1 calc R U . . .
H11D H 1.117863 -0.683632 0.142768 0.052 Uiso 1 1 calc R U . . .
C109 C 1.3330(5) -0.3397(3) 0.34589(15) 0.0280(13) Uani 1 1 d . . . . .
H11E H 1.263924 -0.342946 0.353611 0.042 Uiso 1 1 calc R U . . .
H11H H 1.384712 -0.311621 0.359985 0.042 Uiso 1 1 calc R U . . .
H11I H 1.353641 -0.383314 0.344104 0.042 Uiso 1 1 calc R U . . .
C110 C 1.3042(6) -0.2470(4) 0.31832(18) 0.0372(17) Uani 1 1 d . . . . .
H11J H 1.357698 -0.219401 0.332487 0.045 Uiso 1 1 calc R U . . .
H11K H 1.234896 -0.246789 0.326091 0.045 Uiso 1 1 calc R U . . .
C111 C 1.3029(6) -0.2206(4) 0.28729(18) 0.0371(17) Uani 1 1 d . . . . .
H11L H 1.250298 -0.248573 0.272970 0.044 Uiso 1 1 calc R U . . .
H11M H 1.284265 -0.175900 0.287919 0.044 Uiso 1 1 calc R U . . .
C112 C 1.4195(7) -0.1858(4) 0.25023(18) 0.0420(18) Uani 1 1 d . . . . .
H11N H 1.387701 -0.145663 0.251164 0.063 Uiso 1 1 calc R U . . .
H11O H 1.386004 -0.213734 0.232633 0.063 Uiso 1 1 calc R U . . .
H11P H 1.494691 -0.174820 0.248226 0.063 Uiso 1 1 calc R U . . .
C113 C 1.6027(15) -0.2280(7) 0.3288(4) 0.023(3) Uani 0.333(10) 1 d D U P A 1
H11Q H 1.658816 -0.225357 0.345442 0.035 Uiso 0.333(10) 1 calc R U P A 1
H11R H 1.536021 -0.224428 0.337094 0.035 Uiso 0.333(10) 1 calc R U P A 1
H11W H 1.618749 -0.192391 0.315209 0.035 Uiso 0.333(10) 1 calc R U P A 1
C114 C 1.6920(16) -0.3008(17) 0.3016(6) 0.067(7) Uani 0.333(10) 1 d D U P A 1
H11X H 1.705731 -0.345219 0.306502 0.080 Uiso 0.333(10) 1 calc R U P A 1
H11Y H 1.750230 -0.268869 0.311754 0.080 Uiso 0.333(10) 1 calc R U P A 1
C115 C 1.685(2) -0.2940(14) 0.2672(5) 0.067(7) Uani 0.333(10) 1 d D U P A 1
H11Z H 1.670569 -0.249829 0.262056 0.080 Uiso 0.333(10) 1 calc R U P A 1
H12M H 1.751967 -0.301225 0.259237 0.080 Uiso 0.333(10) 1 calc R U P A 1
C116 C 1.641(2) -0.3998(11) 0.2443(7) 0.023(3) Uani 0.333(10) 1 d D U P A 1
H12N H 1.708247 -0.387191 0.236293 0.035 Uiso 0.333(10) 1 calc R U P A 1
H12O H 1.590620 -0.423321 0.228238 0.035 Uiso 0.333(10) 1 calc R U P A 1
H12P H 1.649696 -0.428012 0.261357 0.035 Uiso 0.333(10) 1 calc R U P A 1
C13Q C 1.6425(10) -0.2485(5) 0.2949(2) 0.044(3) Uani 0.667(10) 1 d D U P A 2
H13A H 1.592884 -0.216502 0.291948 0.052 Uiso 0.667(10) 1 calc R U P A 2
H13B H 1.708895 -0.229389 0.287196 0.052 Uiso 0.667(10) 1 calc R U P A 2
C14Q C 1.6647(15) -0.2550(9) 0.3290(3) 0.074(4) Uani 0.667(10) 1 d D U P A 2
H14A H 1.677710 -0.211540 0.339349 0.110 Uiso 0.667(10) 1 calc R U P A 2
H14B H 1.726581 -0.276936 0.332955 0.110 Uiso 0.667(10) 1 calc R U P A 2
H14C H 1.604037 -0.280793 0.336696 0.110 Uiso 0.667(10) 1 calc R U P A 2
C15Q C 1.6884(9) -0.3305(8) 0.2652(4) 0.067(4) Uani 0.667(10) 1 d D U P A 2
H15B H 1.737975 -0.339297 0.282486 0.080 Uiso 0.667(10) 1 calc R U P A 2
H15C H 1.725753 -0.298206 0.252577 0.080 Uiso 0.667(10) 1 calc R U P A 2
C16Q C 1.647(2) -0.3936(10) 0.2462(7) 0.074(4) Uani 0.667(10) 1 d D U P A 2
H16B H 1.671061 -0.390493 0.225927 0.110 Uiso 0.667(10) 1 calc R U P A 2
H16C H 1.569875 -0.400319 0.244448 0.110 Uiso 0.667(10) 1 calc R U P A 2
H16D H 1.672660 -0.430529 0.256194 0.110 Uiso 0.667(10) 1 calc R U P A 2
Ga1B Ga 1.62109(4) -0.92035(3) 0.08677(2) 0.01162(12) Uani 1 1 d . . . . .
Na1B Na 1.38973(18) -1.12509(11) 0.04199(5) 0.0211(5) Uani 1 1 d . . . . .
O1B O 1.5263(3) -0.98939(19) 0.06644(9) 0.0166(8) Uani 1 1 d . . . . .
O2B O 1.3772(3) -1.01855(19) 0.03724(10) 0.0221(9) Uani 1 1 d . . . . .
O3B O 1.5703(3) -0.8491(2) 0.00465(9) 0.0191(8) Uani 1 1 d . . . . .
O4B O 1.3807(4) -1.2350(2) 0.05480(11) 0.0313(10) Uani 1 1 d . . . . .
O5B O 1.2209(3) -1.1593(2) 0.05335(11) 0.0269(10) Uani 1 1 d . . . . .
N1B N 1.5642(4) -0.8742(2) 0.11778(11) 0.0182(10) Uani 1 1 d . . . . .
N2B N 1.7220(3) -0.9490(2) 0.11527(10) 0.0132(9) Uani 1 1 d . . . . .
N3B N 1.4666(4) -0.9169(2) 0.03229(10) 0.0141(9) Uani 1 1 d . . . . .
N4B N 1.6446(3) -0.8767(2) 0.05016(10) 0.0137(9) Uani 1 1 d . . . . .
C1B C 1.6199(4) -0.8855(2) 0.14495(12) 0.0125(10) Uani 1 1 d . . . . .
C2B C 1.6981(4) -0.9245(3) 0.14371(13) 0.0157(10) Uani 1 1 d . . . . .
C3B C 1.7475(4) -0.9299(3) 0.17450(13) 0.0175(11) Uani 1 1 d . . . . .
C4B C 1.6914(4) -0.8936(3) 0.19368(13) 0.0176(11) Uani 1 1 d . . . . .
C5B C 1.6144(4) -0.8646(3) 0.17649(13) 0.0168(11) Uani 1 1 d . . . . .
C6B C 1.5554(5) -0.8251(3) 0.19170(14) 0.0216(12) Uani 1 1 d . . . . .
H6BA H 1.503978 -0.803830 0.180944 0.026 Uiso 1 1 calc R U . . .
C7B C 1.5748(6) -0.8176(3) 0.22410(15) 0.0294(14) Uani 1 1 d . . . . .
H7BA H 1.534637 -0.790926 0.234717 0.035 Uiso 1 1 calc R U . . .
C8B C 1.6480(6) -0.8467(3) 0.24051(14) 0.0268(13) Uani 1 1 d . . . . .
H8BA H 1.657041 -0.840633 0.262050 0.032 Uiso 1 1 calc R U . . .
C9B C 1.7116(5) -0.8866(3) 0.22524(13) 0.0220(12) Uani 1 1 d . . . . .
C10B C 1.7930(5) -0.9190(3) 0.23874(14) 0.0258(13) Uani 1 1 d . . . . .
H11T H 1.809850 -0.916191 0.260172 0.031 Uiso 1 1 calc R U . . .
C11B C 1.8471(5) -0.9546(3) 0.22036(14) 0.0272(13) Uani 1 1 d . . . . .
H12B H 1.902083 -0.975224 0.229655 0.033 Uiso 1 1 calc R U . . .
C12B C 1.8250(5) -0.9620(3) 0.18810(13) 0.0209(12) Uani 1 1 d . . . . .
H12R H 1.862423 -0.988210 0.176275 0.025 Uiso 1 1 calc R U . . .
C13B C 1.4667(4) -0.8494(3) 0.11701(12) 0.0155(10) Uani 1 1 d . . . . .
C14B C 1.3767(4) -0.8871(3) 0.12676(14) 0.0207(12) Uani 1 1 d . . . . .
C15B C 1.2813(5) -0.8623(3) 0.12368(15) 0.0248(13) Uani 1 1 d . . . . .
H15E H 1.220706 -0.887158 0.130183 0.030 Uiso 1 1 calc R U . . .
C16B C 1.2729(5) -0.8038(3) 0.11174(17) 0.0303(15) Uani 1 1 d . . . . .
H16F H 1.206636 -0.788966 0.109131 0.036 Uiso 1 1 calc R U . . .
C17B C 1.3627(6) -0.7653(3) 0.10322(17) 0.0322(15) Uani 1 1 d . . . . .
H17B H 1.357404 -0.723513 0.095592 0.039 Uiso 1 1 calc R U . . .
C18B C 1.4581(5) -0.7875(3) 0.10582(15) 0.0226(12) Uani 1 1 d . . . . .
C19B C 1.3802(5) -0.9537(3) 0.13982(15) 0.0256(13) Uani 1 1 d . . . . .
H19B H 1.455005 -0.961469 0.142070 0.031 Uiso 1 1 calc R U . . .
C20B C 1.3173(5) -1.0084(3) 0.11848(17) 0.0317(15) Uani 1 1 d . . . . .
H20G H 1.345755 -1.007771 0.098689 0.048 Uiso 1 1 calc R U . . .
H20H H 1.243582 -1.001624 0.115802 0.048 Uiso 1 1 calc R U . . .
H20I H 1.322275 -1.050637 0.127315 0.048 Uiso 1 1 calc R U . . .
C21B C 1.3394(7) -0.9572(4) 0.17142(18) 0.0415(18) Uani 1 1 d . . . . .
H21G H 1.382875 -0.924405 0.185490 0.062 Uiso 1 1 calc R U . . .
H21H H 1.342666 -1.000763 0.178999 0.062 Uiso 1 1 calc R U . . .
H21I H 1.266543 -0.948573 0.169881 0.062 Uiso 1 1 calc R U . . .
C22B C 1.5557(6) -0.7440(3) 0.0980(2) 0.0376(19) Uani 1 1 d . . . . .
H22B H 1.613969 -0.771037 0.098346 0.045 Uiso 1 1 calc R U . . .
C23B C 1.5442(9) -0.7163(5) 0.0667(2) 0.062(3) Uani 1 1 d . . . . .
H23G H 1.515414 -0.751491 0.051569 0.092 Uiso 1 1 calc R U . . .
H23H H 1.613086 -0.696035 0.061585 0.092 Uiso 1 1 calc R U . . .
H23I H 1.496723 -0.683362 0.066842 0.092 Uiso 1 1 calc R U . . .
C24B C 1.5887(7) -0.6873(5) 0.1216(3) 0.062(3) Uani 1 1 d . . . . .
H24G H 1.654408 -0.661929 0.116770 0.093 Uiso 1 1 calc R U . . .
H24H H 1.599159 -0.704475 0.141871 0.093 Uiso 1 1 calc R U . . .
H24I H 1.533849 -0.659159 0.121387 0.093 Uiso 1 1 calc R U . . .
C25B C 1.7650(4) -1.0096(3) 0.11557(12) 0.0128(10) Uani 1 1 d . . . . .
C26B C 1.7041(4) -1.0673(3) 0.12362(12) 0.0168(11) Uani 1 1 d . . . . .
C27B C 1.7511(5) -1.1235(3) 0.12620(15) 0.0238(13) Uani 1 1 d . . . . .
H27B H 1.711782 -1.162446 0.132121 0.029 Uiso 1 1 calc R U . . .
C28B C 1.8537(5) -1.1237(3) 0.12032(16) 0.0258(13) Uani 1 1 d . . . . .
H28B H 1.884814 -1.162330 0.122643 0.031 Uiso 1 1 calc R U . . .
C29B C 1.9109(5) -1.0690(3) 0.11123(13) 0.0208(12) Uani 1 1 d . . . . .
H29B H 1.980748 -1.070639 0.106593 0.025 Uiso 1 1 calc R U . . .
C30B C 1.8695(4) -1.0103(3) 0.10851(13) 0.0165(11) Uani 1 1 d . . . . .
C31B C 1.5898(4) -1.0710(3) 0.12868(13) 0.0181(11) Uani 1 1 d . . . . .
H31B H 1.568613 -1.027281 0.124726 0.022 Uiso 1 1 calc R U . . .
C32B C 1.5236(5) -1.1206(3) 0.10572(15) 0.0240(13) Uani 1 1 d . . . . .
H32G H 1.543373 -1.111938 0.085223 0.036 Uiso 1 1 calc R U . . .
H32H H 1.449166 -1.116955 0.106463 0.036 Uiso 1 1 calc R U . . .
H32I H 1.535771 -1.164787 0.110719 0.036 Uiso 1 1 calc R U . . .
C33B C 1.5680(5) -1.0866(3) 0.16145(15) 0.0293(14) Uani 1 1 d . . . . .
H33G H 1.605246 -1.051568 0.175554 0.044 Uiso 1 1 calc R U . . .
H33H H 1.592327 -1.127998 0.166473 0.044 Uiso 1 1 calc R U . . .
H33I H 1.492422 -1.090280 0.163202 0.044 Uiso 1 1 calc R U . . .
C34B C 1.9352(4) -0.9495(3) 0.09928(14) 0.0193(11) Uani 1 1 d . . . . .
H34B H 1.886989 -0.925226 0.086610 0.023 Uiso 1 1 calc R U . . .
C35B C 2.0219(5) -0.9634(3) 0.07955(16) 0.0282(14) Uani 1 1 d . . . . .
H35G H 1.992209 -0.995587 0.063107 0.042 Uiso 1 1 calc R U . . .
H35H H 2.077192 -0.980557 0.092104 0.042 Uiso 1 1 calc R U . . .
H35I H 2.051510 -0.922870 0.070833 0.042 Uiso 1 1 calc R U . . .
C36B C 1.9820(5) -0.9039(3) 0.12652(15) 0.0268(13) Uani 1 1 d . . . . .
H36G H 1.925481 -0.891929 0.137910 0.040 Uiso 1 1 calc R U . . .
H36H H 2.021456 -0.864413 0.119380 0.040 Uiso 1 1 calc R U . . .
H36I H 2.029215 -0.926099 0.139768 0.040 Uiso 1 1 calc R U . . .
C37B C 1.4538(4) -0.9782(3) 0.04520(12) 0.0143(10) Uani 1 1 d . . . . .
C38B C 1.3735(4) -0.8965(3) 0.01464(12) 0.0153(10) Uani 1 1 d . . . . .
H38B H 1.395267 -0.849837 0.010127 0.018 Uiso 1 1 calc R U . . .
C39B C 1.3418(5) -0.9328(3) -0.01628(14) 0.0241(12) Uani 1 1 d . . . . .
H39E H 1.316484 -0.979295 -0.013380 0.029 Uiso 1 1 calc R U . . .
H39F H 1.403369 -0.930570 -0.028145 0.029 Uiso 1 1 calc R U . . .
C40B C 1.2546(5) -0.9016(4) -0.03369(15) 0.0312(15) Uani 1 1 d . . . . .
H40E H 1.282945 -0.856825 -0.038699 0.037 Uiso 1 1 calc R U . . .
H40F H 1.230429 -0.927319 -0.053022 0.037 Uiso 1 1 calc R U . . .
C41B C 1.1624(5) -0.8991(4) -0.01507(16) 0.0342(16) Uani 1 1 d . . . . .
H41E H 1.110361 -0.875656 -0.026201 0.041 Uiso 1 1 calc R U . . .
H41F H 1.128133 -0.944149 -0.012522 0.041 Uiso 1 1 calc R U . . .
C42B C 1.1955(5) -0.8653(4) 0.01591(16) 0.0323(16) Uani 1 1 d . . . . .
H42E H 1.133699 -0.867278 0.027681 0.039 Uiso 1 1 calc R U . . .
H42F H 1.221776 -0.818766 0.013419 0.039 Uiso 1 1 calc R U . . .
C43B C 1.2802(5) -0.8963(3) 0.03348(14) 0.0228(12) Uani 1 1 d . . . . .
H43E H 1.252322 -0.941634 0.037860 0.027 Uiso 1 1 calc R U . . .
H43F H 1.303005 -0.871416 0.053083 0.027 Uiso 1 1 calc R U . . .
C44B C 1.5649(4) -0.8797(3) 0.02778(13) 0.0142(10) Uani 1 1 d . . . . .
C45B C 1.7418(4) -0.8343(3) 0.04467(12) 0.0136(10) Uani 1 1 d . . . . .
H45B H 1.721615 -0.797540 0.032470 0.016 Uiso 1 1 calc R U . . .
C46B C 1.8119(4) -0.8713(3) 0.02606(12) 0.0176(11) Uani 1 1 d . . . . .
H46E H 1.833272 -0.908088 0.037612 0.021 Uiso 1 1 calc R U . . .
H46F H 1.771875 -0.889487 0.006706 0.021 Uiso 1 1 calc R U . . .
C47B C 1.9092(4) -0.8253(3) 0.01936(13) 0.0222(12) Uani 1 1 d . . . . .
H47E H 1.887938 -0.790644 0.006363 0.027 Uiso 1 1 calc R U . . .
H47F H 1.955047 -0.850007 0.008115 0.027 Uiso 1 1 calc R U . . .
C48B C 1.9709(5) -0.7939(3) 0.04924(14) 0.0219(12) Uani 1 1 d . . . . .
H48E H 1.999991 -0.828082 0.061016 0.026 Uiso 1 1 calc R U . . .
H48F H 2.030183 -0.761632 0.044356 0.026 Uiso 1 1 calc R U . . .
C49B C 1.8998(5) -0.7601(3) 0.06850(14) 0.0222(12) Uani 1 1 d . . . . .
H49E H 1.939642 -0.743911 0.088161 0.027 Uiso 1 1 calc R U . . .
H49F H 1.879380 -0.721946 0.057875 0.027 Uiso 1 1 calc R U . . .
C50B C 1.8018(4) -0.8048(3) 0.07456(13) 0.0171(11) Uani 1 1 d . . . . .
H50E H 1.756237 -0.779839 0.085749 0.020 Uiso 1 1 calc R U . . .
H50F H 1.821190 -0.840238 0.087386 0.020 Uiso 1 1 calc R U . . .
C51B C 1.4480(9) -1.2716(4) 0.0404(2) 0.062(3) Uani 1 1 d . . . . .
H51G H 1.434039 -1.317246 0.045772 0.093 Uiso 1 1 calc R U . . .
H51H H 1.521088 -1.253842 0.047142 0.093 Uiso 1 1 calc R U . . .
H51I H 1.435488 -1.269063 0.018300 0.093 Uiso 1 1 calc R U . . .
C52B C 1.2739(7) -1.2639(4) 0.0507(2) 0.052(2) Uani 1 1 d . . . . .
H52E H 1.265946 -1.307573 0.059336 0.062 Uiso 1 1 calc R U . . .
H52F H 1.249237 -1.269161 0.028787 0.062 Uiso 1 1 calc R U . . .
C53B C 1.2109(6) -1.2205(4) 0.0666(2) 0.044(2) Uani 1 1 d . . . . .
H53E H 1.136208 -1.240444 0.064702 0.053 Uiso 1 1 calc R U . . .
H53F H 1.236273 -1.214896 0.088505 0.053 Uiso 1 1 calc R U . . .
C54B C 1.1463(6) -1.1191(4) 0.06178(18) 0.0360(16) Uani 1 1 d . . . . .
H54G H 1.075193 -1.142546 0.056600 0.054 Uiso 1 1 calc R U . . .
H54H H 1.154794 -1.078784 0.050808 0.054 Uiso 1 1 calc R U . . .
H54I H 1.157596 -1.108456 0.083735 0.054 Uiso 1 1 calc R U . . .
Ga1C Ga 1.90037(5) -0.07325(3) 0.39809(2) 0.01460(13) Uani 1 1 d . . . . .
Na1C Na 1.8662(2) -0.14868(12) 0.52966(6) 0.0337(6) Uani 1 1 d . . . . .
O1C O 1.9745(3) 0.00335(19) 0.41861(9) 0.0188(8) Uani 1 1 d . . . . .
O2C O 2.1062(3) 0.0418(2) 0.45347(10) 0.0236(9) Uani 1 1 d . . . . .
O3C O 1.9184(3) -0.1337(2) 0.48225(9) 0.0237(9) Uani 1 1 d . . . . .
O4C O 1.6869(6) -0.1691(3) 0.54362(18) 0.073(2) Uani 1 1 d D U . . .
O5C O 1.8535(5) -0.2688(3) 0.52191(14) 0.0517(16) Uani 1 1 d . . . . .
O6C O 2.0158(4) -0.1889(2) 0.55439(12) 0.0369(12) Uani 1 1 d . . . . .
N1C N 1.9683(4) -0.1307(2) 0.37468(11) 0.0168(9) Uani 1 1 d . . . . .
N2C N 1.8223(4) -0.0495(2) 0.36273(11) 0.0179(10) Uani 1 1 d . . . . .
N3C N 1.8561(4) -0.1086(2) 0.43471(11) 0.0181(10) Uani 1 1 d . . . . .
N4C N 2.0284(4) -0.0643(2) 0.45623(11) 0.0174(9) Uani 1 1 d . . . . .
C1C C 1.9240(4) -0.1300(3) 0.34499(13) 0.0166(11) Uani 1 1 d . . . . .
C2C C 1.8499(4) -0.0886(3) 0.33897(13) 0.0187(11) Uani 1 1 d . . . . .
C3C C 1.8152(5) -0.0947(3) 0.30641(13) 0.0209(12) Uani 1 1 d . . . . .
C4C C 1.8743(5) -0.1406(3) 0.29381(14) 0.0228(12) Uani 1 1 d . . . . .
C5C C 1.9427(4) -0.1632(3) 0.31674(14) 0.0188(11) Uani 1 1 d . . . . .
C6C C 2.0066(5) -0.2070(3) 0.30823(15) 0.0243(12) Uani 1 1 d . . . . .
H6CA H 2.053429 -0.223005 0.322996 0.029 Uiso 1 1 calc R U . . .
C7C C 2.0018(5) -0.2281(3) 0.27679(15) 0.0278(14) Uani 1 1 d . . . . .
H7CA H 2.046028 -0.258224 0.270850 0.033 Uiso 1 1 calc R U . . .
C8C C 1.9351(6) -0.2057(3) 0.25524(15) 0.0299(14) Uani 1 1 d . . . . .
H8CA H 1.933354 -0.220749 0.234608 0.036 Uiso 1 1 calc R U . . .
C9C C 1.8669(5) -0.1595(3) 0.26325(13) 0.0236(13) Uani 1 1 d . . . . .
C10C C 1.7944(6) -0.1321(3) 0.24347(16) 0.0315(15) Uani 1 1 d . . . . .
H10Z H 1.787162 -0.143195 0.222257 0.038 Uiso 1 1 calc R U . . .
C11C C 1.7342(6) -0.0891(3) 0.25517(17) 0.0358(17) Uani 1 1 d . . . . .
H11S H 1.684317 -0.072112 0.241693 0.043 Uiso 1 1 calc R U . . .
C12C C 1.7437(5) -0.0690(3) 0.28659(15) 0.0281(14) Uani 1 1 d . . . . .
H12C H 1.701938 -0.038655 0.293868 0.034 Uiso 1 1 calc R U . . .
C13C C 2.0543(5) -0.1651(3) 0.38146(12) 0.0179(11) Uani 1 1 d . . . . .
C14C C 2.0358(5) -0.2323(3) 0.38827(14) 0.0237(12) Uani 1 1 d . . . . .
C15C C 2.1217(6) -0.2638(3) 0.39648(16) 0.0325(15) Uani 1 1 d . . . . .
H15D H 2.109885 -0.308185 0.401649 0.039 Uiso 1 1 calc R U . . .
C16C C 2.2252(5) -0.2318(3) 0.39731(15) 0.0293(14) Uani 1 1 d . . . . .
H16E H 2.282636 -0.254107 0.403161 0.035 Uiso 1 1 calc R U . . .
C17C C 2.2425(5) -0.1678(3) 0.38955(14) 0.0258(13) Uani 1 1 d . . . . .
H17C H 2.312499 -0.146320 0.389717 0.031 Uiso 1 1 calc R U . . .
C18C C 2.1588(5) -0.1334(3) 0.38138(13) 0.0204(12) Uani 1 1 d . . . . .
C19C C 1.9268(6) -0.2691(3) 0.38773(16) 0.0278(14) Uani 1 1 d . . . . .
H19C H 1.876725 -0.239950 0.379542 0.033 Uiso 1 1 calc R U . . .
C20C C 1.8995(6) -0.2863(4) 0.41937(17) 0.0353(16) Uani 1 1 d . . . . .
H20D H 1.904689 -0.246179 0.432244 0.053 Uiso 1 1 calc R U . . .
H20E H 1.948367 -0.314188 0.428177 0.053 Uiso 1 1 calc R U . . .
H20F H 1.827693 -0.309578 0.418118 0.053 Uiso 1 1 calc R U . . .
C21C C 1.9105(7) -0.3315(4) 0.3666(2) 0.0432(19) Uani 1 1 d . . . . .
H21D H 1.922030 -0.319673 0.345834 0.065 Uiso 1 1 calc R U . . .
H21E H 1.838644 -0.353862 0.366995 0.065 Uiso 1 1 calc R U . . .
H21F H 1.960291 -0.360459 0.373717 0.065 Uiso 1 1 calc R U . . .
C22C C 2.1813(5) -0.0637(3) 0.37168(15) 0.0240(13) Uani 1 1 d . . . . .
H22C H 2.113905 -0.044998 0.370483 0.029 Uiso 1 1 calc R U . . .
C23C C 2.2593(5) -0.0208(4) 0.39400(18) 0.0351(16) Uani 1 1 d . . . . .
H23D H 2.274603 0.022693 0.386047 0.053 Uiso 1 1 calc R U . . .
H23E H 2.324206 -0.040115 0.396915 0.053 Uiso 1 1 calc R U . . .
H23F H 2.229808 -0.017116 0.413520 0.053 Uiso 1 1 calc R U . . .
C24C C 2.2192(6) -0.0634(4) 0.33998(17) 0.0399(17) Uani 1 1 d . . . . .
H24D H 2.227362 -0.018698 0.333049 0.060 Uiso 1 1 calc R U . . .
H24E H 2.167825 -0.091515 0.325823 0.060 Uiso 1 1 calc R U . . .
H24F H 2.286913 -0.079646 0.340723 0.060 Uiso 1 1 calc R U . . .
C25C C 1.8039(4) 0.0159(3) 0.35640(14) 0.0178(11) Uani 1 1 d . . . . .
C26C C 1.7094(5) 0.0360(3) 0.36375(16) 0.0258(13) Uani 1 1 d . . . . .
C27C C 1.6874(5) 0.0976(3) 0.35615(19) 0.0365(17) Uani 1 1 d . . . . .
H27C H 1.623952 0.111218 0.361350 0.044 Uiso 1 1 calc R U . . .
C28C C 1.7559(5) 0.1391(3) 0.34123(19) 0.0343(17) Uani 1 1 d . . . . .
H28C H 1.739450 0.180709 0.335807 0.041 Uiso 1 1 calc R U . . .
C29C C 1.8498(5) 0.1192(3) 0.33421(15) 0.0265(14) Uani 1 1 d . . . . .
H29C H 1.897197 0.147862 0.323939 0.032 Uiso 1 1 calc R U . . .
C30C C 1.8764(5) 0.0583(3) 0.34186(14) 0.0199(12) Uani 1 1 d . . . . .
C31C C 1.6309(5) -0.0105(4) 0.37930(19) 0.0346(16) Uani 1 1 d . . . . .
H31C H 1.672527 -0.037023 0.392842 0.041 Uiso 1 1 calc R U . . .
C32C C 1.5630(6) 0.0243(4) 0.3996(2) 0.045(2) Uani 1 1 d . . . . .
H32D H 1.518305 -0.008204 0.409939 0.068 Uiso 1 1 calc R U . . .
H32E H 1.518948 0.049750 0.386984 0.068 Uiso 1 1 calc R U . . .
H32F H 1.608577 0.053623 0.414759 0.068 Uiso 1 1 calc R U . . .
C33C C 1.5631(6) -0.0577(4) 0.3560(2) 0.051(2) Uani 1 1 d . . . . .
H33D H 1.606831 -0.086400 0.346703 0.077 Uiso 1 1 calc R U . . .
H33E H 1.530203 -0.033174 0.340187 0.077 Uiso 1 1 calc R U . . .
H33F H 1.508587 -0.084113 0.366013 0.077 Uiso 1 1 calc R U . . .
C34C C 1.9860(5) 0.0431(3) 0.33642(14) 0.0218(12) Uani 1 1 d . . . . .
H34C H 1.989887 -0.002768 0.342120 0.026 Uiso 1 1 calc R U . . .
C35C C 2.0722(5) 0.0883(3) 0.35696(17) 0.0284(14) Uani 1 1 d . . . . .
H35D H 2.062396 0.081238 0.378372 0.043 Uiso 1 1 calc R U . . .
H35E H 2.067316 0.133971 0.352803 0.043 Uiso 1 1 calc R U . . .
H35F H 2.141376 0.078288 0.352714 0.043 Uiso 1 1 calc R U . . .
C36C C 2.0056(6) 0.0474(4) 0.30257(16) 0.0411(19) Uani 1 1 d . . . . .
H36D H 2.074817 0.035347 0.299732 0.062 Uiso 1 1 calc R U . . .
H36E H 2.003071 0.092092 0.296373 0.062 Uiso 1 1 calc R U . . .
H36F H 1.951460 0.017356 0.290124 0.062 Uiso 1 1 calc R U . . .
C37C C 2.0371(5) -0.0034(3) 0.44252(13) 0.0181(11) Uani 1 1 d . . . . .
C38C C 2.1235(4) -0.0776(3) 0.47502(13) 0.0180(11) Uani 1 1 d . . . . .
H38C H 2.184021 -0.050187 0.467062 0.022 Uiso 1 1 calc R U . . .
C39C C 2.1292(5) -0.0579(3) 0.50855(14) 0.0232(12) Uani 1 1 d . . . . .
H39C H 2.072891 -0.084933 0.518053 0.028 Uiso 1 1 calc R U . . .
H39D H 2.119133 -0.011556 0.511105 0.028 Uiso 1 1 calc R U . . .
C40C C 2.2361(6) -0.0674(3) 0.52392(15) 0.0299(14) Uani 1 1 d . . . . .
H40C H 2.238573 -0.057222 0.546062 0.036 Uiso 1 1 calc R U . . .
H40D H 2.291523 -0.036788 0.515814 0.036 Uiso 1 1 calc R U . . .
C41C C 2.2577(6) -0.1382(3) 0.51844(16) 0.0326(15) Uani 1 1 d . . . . .
H41C H 2.328914 -0.142218 0.527805 0.039 Uiso 1 1 calc R U . . .
H41D H 2.206630 -0.168364 0.528407 0.039 Uiso 1 1 calc R U . . .
C42C C 2.2495(6) -0.1578(4) 0.48453(15) 0.0317(15) Uani 1 1 d . . . . .
H42C H 2.260290 -0.203986 0.481827 0.038 Uiso 1 1 calc R U . . .
H42D H 2.304797 -0.130430 0.474774 0.038 Uiso 1 1 calc R U . . .
C43C C 2.1407(5) -0.1490(3) 0.46935(14) 0.0237(12) Uani 1 1 d . . . . .
H43C H 2.085505 -0.178799 0.477996 0.028 Uiso 1 1 calc R U . . .
H43D H 2.136526 -0.159724 0.447214 0.028 Uiso 1 1 calc R U . . .
C44C C 1.9293(4) -0.1042(3) 0.45887(13) 0.0185(11) Uani 1 1 d . . . . .
C45C C 1.7543(5) -0.1482(3) 0.43885(14) 0.0207(12) Uani 1 1 d . . . . .
H45C H 1.768762 -0.185656 0.451386 0.025 Uiso 1 1 calc R U . . .
C46C C 1.6843(5) -0.1084(4) 0.45595(16) 0.0309(15) Uani 1 1 d . . . . .
H46C H 1.671078 -0.069922 0.444376 0.037 Uiso 1 1 calc R U . . .
H46D H 1.720719 -0.092613 0.476112 0.037 Uiso 1 1 calc R U . . .
C47C C 1.5791(6) -0.1506(5) 0.4601(2) 0.050(2) Uani 1 1 d . . . . .
H47C H 1.591740 -0.185866 0.473929 0.060 Uiso 1 1 calc R U . . .
H47D H 1.532760 -0.123338 0.469647 0.060 Uiso 1 1 calc R U . . .
C48C C 1.5247(6) -0.1807(4) 0.4296(2) 0.045(2) Uani 1 1 d . . . . .
H48C H 1.459673 -0.209602 0.433186 0.054 Uiso 1 1 calc R U . . .
H48D H 1.504611 -0.145466 0.416776 0.054 Uiso 1 1 calc R U . . .
C49C C 1.5938(6) -0.2196(3) 0.41288(19) 0.0362(17) Uani 1 1 d . . . . .
H49C H 1.556881 -0.236556 0.392942 0.043 Uiso 1 1 calc R U . . .
H49D H 1.609060 -0.257274 0.424772 0.043 Uiso 1 1 calc R U . . .
C50C C 1.6976(5) -0.1762(3) 0.40800(14) 0.0233(12) Uani 1 1 d . . . . .
H50C H 1.743200 -0.202290 0.397474 0.028 Uiso 1 1 calc R U . . .
H50D H 1.682680 -0.139975 0.395031 0.028 Uiso 1 1 calc R U . . .
C51C C 1.6215(12) -0.0660(7) 0.5347(4) 0.043(4) Uani 0.55(2) 1 d D U P C 1
H51A H 1.588982 -0.032905 0.545293 0.064 Uiso 0.55(2) 1 calc R U P C 1
H51B H 1.585054 -0.075939 0.514262 0.064 Uiso 0.55(2) 1 calc R U P C 1
H51C H 1.695463 -0.049491 0.533141 0.064 Uiso 0.55(2) 1 calc R U P C 1
C52C C 1.613(3) -0.1281(11) 0.5525(8) 0.131(16) Uani 0.55(2) 1 d D U P C 1
H52A H 1.627686 -0.116271 0.574576 0.157 Uiso 0.55(2) 1 calc R U P C 1
H52B H 1.541386 -0.152251 0.548779 0.157 Uiso 0.55(2) 1 calc R U P C 1
C51Q C 1.5457(17) -0.0843(14) 0.5437(7) 0.077(9) Uani 0.45(2) 1 d D U P C 2
H51D H 1.561375 -0.048119 0.530427 0.115 Uiso 0.45(2) 1 calc R U P C 2
H51E H 1.516581 -0.068347 0.561822 0.115 Uiso 0.45(2) 1 calc R U P C 2
H51F H 1.494468 -0.118566 0.532767 0.115 Uiso 0.45(2) 1 calc R U P C 2
C52Q C 1.6463(19) -0.1120(9) 0.5534(5) 0.056(6) Uani 0.45(2) 1 d D U P C 2
H52C H 1.703005 -0.075802 0.550758 0.067 Uiso 0.45(2) 1 calc R U P C 2
H52D H 1.645669 -0.115512 0.575642 0.067 Uiso 0.45(2) 1 calc R U P C 2
C53C C 1.6629(8) -0.2279(4) 0.5589(2) 0.036(2) Uani 0.693(13) 1 d D U P C 1
H53A H 1.663575 -0.266124 0.544873 0.043 Uiso 0.693(13) 1 calc R U P C 1
H53B H 1.592146 -0.230385 0.566011 0.043 Uiso 0.693(13) 1 calc R U P C 1
C54C C 1.7448(11) -0.2284(8) 0.5861(3) 0.048(3) Uani 0.693(13) 1 d D U P C 1
H54A H 1.720719 -0.263169 0.599349 0.072 Uiso 0.693(13) 1 calc R U P C 1
H54B H 1.754733 -0.186196 0.597513 0.072 Uiso 0.693(13) 1 calc R U P C 1
H54C H 1.811449 -0.236306 0.578826 0.072 Uiso 0.693(13) 1 calc R U P C 1
C53Q C 1.7391(18) -0.1930(11) 0.5663(5) 0.036(2) Uani 0.307(13) 1 d D . P C 2
H53C H 1.759594 -0.153856 0.580204 0.043 Uiso 0.307(13) 1 calc R U P C 2
H53D H 1.804362 -0.199488 0.557221 0.043 Uiso 0.307(13) 1 calc R U P C 2
C54Q C 1.731(3) -0.2465(19) 0.5884(9) 0.048(3) Uani 0.307(13) 1 d D . P C 2
H54D H 1.794308 -0.240673 0.602831 0.072 Uiso 0.307(13) 1 calc R U P C 2
H54E H 1.724538 -0.288912 0.577277 0.072 Uiso 0.307(13) 1 calc R U P C 2
H54F H 1.669316 -0.244617 0.599461 0.072 Uiso 0.307(13) 1 calc R U P C 2
C55C C 1.7857(9) -0.3035(5) 0.4974(2) 0.063(3) Uani 1 1 d . . . . .
H55A H 1.771965 -0.349786 0.501725 0.094 Uiso 1 1 calc R U . . .
H55B H 1.819376 -0.298794 0.478499 0.094 Uiso 1 1 calc R U . . .
H55C H 1.719374 -0.285584 0.495278 0.094 Uiso 1 1 calc R U . . .
C56C C 1.9585(8) -0.2839(4) 0.5228(2) 0.050(2) Uani 1 1 d . . . . .
H56B H 1.993687 -0.263840 0.505743 0.060 Uiso 1 1 calc R U . . .
H56C H 1.957120 -0.331733 0.520659 0.060 Uiso 1 1 calc R U . . .
C57C C 2.0172(8) -0.2579(3) 0.5524(2) 0.048(2) Uani 1 1 d . . . . .
H57B H 1.983527 -0.278744 0.569477 0.057 Uiso 1 1 calc R U . . .
H57C H 2.090422 -0.267195 0.553322 0.057 Uiso 1 1 calc R U . . .
C58C C 2.0783(7) -0.1594(4) 0.58139(17) 0.0385(17) Uani 1 1 d . . . . .
H58B H 2.152894 -0.156326 0.578338 0.058 Uiso 1 1 calc R U . . .
H58C H 2.063642 -0.186244 0.598714 0.058 Uiso 1 1 calc R U . . .
H58D H 2.060909 -0.115588 0.585477 0.058 Uiso 1 1 calc R U . . .
O1S O 1.0070(14) -0.5213(11) 0.4899(6) 0.121(5) Uani 0.5 1 d D U P D -1
C1S C 0.9055(19) -0.5067(14) 0.4809(9) 0.121(5) Uani 0.5 1 d D U P D -1
H1SA H 0.909576 -0.469404 0.467496 0.145 Uiso 0.5 1 calc R U P D -1
H1SB H 0.870477 -0.495265 0.498966 0.145 Uiso 0.5 1 calc R U P D -1
C2S C 0.845(2) -0.5680(15) 0.4640(8) 0.121(5) Uani 0.5 1 d D U P D -1
H2SA H 0.773911 -0.560291 0.457256 0.181 Uiso 0.5 1 calc R U P D -1
H2SB H 0.881028 -0.578645 0.446256 0.181 Uiso 0.5 1 calc R U P D -1
H2SC H 0.842129 -0.604373 0.477565 0.181 Uiso 0.5 1 calc R U P D -1
C3S C 1.0772(19) -0.4656(13) 0.5017(9) 0.121(5) Uani 0.5 1 d D U P D -1
H3SA H 1.048958 -0.444940 0.519084 0.145 Uiso 0.5 1 calc R U P D -1
H3SB H 1.086554 -0.433389 0.485835 0.145 Uiso 0.5 1 calc R U P D -1
C4S C 1.1814(19) -0.4873(16) 0.5120(8) 0.121(5) Uani 0.5 1 d D U P D -1
H4SA H 1.220608 -0.455423 0.527270 0.181 Uiso 0.5 1 calc R U P D -1
H4SB H 1.222025 -0.490507 0.494462 0.181 Uiso 0.5 1 calc R U P D -1
H4SC H 1.168883 -0.530086 0.520801 0.181 Uiso 0.5 1 calc R U P D -1
O2S O 1.3236(6) -0.0123(4) 0.25382(18) 0.069(2) Uani 1 1 d D . . . .
C5S C 1.2303(9) 0.0137(6) 0.2500(3) 0.089(4) Uani 1 1 d D . . . .
H5SA H 1.238363 0.050274 0.236218 0.107 Uiso 1 1 calc R U . . .
H5SB H 1.214197 0.031277 0.269911 0.107 Uiso 1 1 calc R U . . .
C6S C 1.1424(11) -0.0361(8) 0.2372(4) 0.115(5) Uani 1 1 d D U . . .
H6SA H 1.155671 -0.051059 0.216821 0.173 Uiso 1 1 calc R U . . .
H6SB H 1.077027 -0.017118 0.235950 0.173 Uiso 1 1 calc R U . . .
H6SC H 1.136283 -0.073205 0.250379 0.173 Uiso 1 1 calc R U . . .
C7S C 1.4085(9) 0.0344(6) 0.2659(3) 0.088(4) Uani 1 1 d D . . . .
H7SA H 1.396098 0.049768 0.286551 0.105 Uiso 1 1 calc R U . . .
H7SB H 1.414264 0.072478 0.252939 0.105 Uiso 1 1 calc R U . . .
C8S C 1.5077(11) 0.0059(8) 0.2674(4) 0.119(5) Uani 1 1 d D U . . .
H8SA H 1.514016 -0.015789 0.247697 0.179 Uiso 1 1 calc R U . . .
H8SB H 1.507324 -0.026074 0.283204 0.179 Uiso 1 1 calc R U . . .
H8SC H 1.567327 0.040622 0.272287 0.179 Uiso 1 1 calc R U . . .
O3S O 1.634(2) -0.4450(12) 0.0135(7) 0.065(5) Uani 0.25 1 d D U P E -1
C9S C 1.680(3) -0.3961(15) -0.0042(9) 0.065(5) Uani 0.25 1 d D U P E -1
H9SA H 1.659744 -0.408438 -0.026004 0.078 Uiso 0.25 1 calc R U P E -1
H9SB H 1.757567 -0.392678 -0.000578 0.078 Uiso 0.25 1 calc R U P E -1
C10S C 1.649(3) -0.3325(15) 0.0030(10) 0.065(5) Uani 0.25 1 d D U P E -1
H10A H 1.690105 -0.298611 -0.007444 0.098 Uiso 0.25 1 calc R U P E -1
H10B H 1.660560 -0.322748 0.025054 0.098 Uiso 0.25 1 calc R U P E -1
H11U H 1.573973 -0.333702 -0.003663 0.098 Uiso 0.25 1 calc R U P E -1
C11S C 1.680(3) -0.5008(14) 0.0164(10) 0.065(5) Uani 0.25 1 d D U P E -1
H11V H 1.711006 -0.498346 0.037842 0.078 Uiso 0.25 1 calc R U P E -1
H12S H 1.739981 -0.494273 0.003976 0.078 Uiso 0.25 1 calc R U P E -1
C12S C 1.634(3) -0.5695(15) 0.0102(10) 0.065(5) Uani 0.25 1 d D U P E -1
H12D H 1.668788 -0.588391 -0.006103 0.098 Uiso 0.25 1 calc R U P E -1
H12E H 1.559134 -0.572389 0.004006 0.098 Uiso 0.25 1 calc R U P E -1
H12F H 1.644870 -0.593568 0.028673 0.098 Uiso 0.25 1 calc R U P E -1
O3W O 1.540(3) -0.450(3) 0.0076(10) 0.144(11) Uani 0.25 1 d D U P F -2
C9W C 1.641(4) -0.411(4) 0.0142(13) 0.144(11) Uani 0.25 1 d D U P F -2
H9WA H 1.634167 -0.364930 0.010366 0.172 Uiso 0.25 1 calc R U P F -2
H9WB H 1.688882 -0.425628 0.000107 0.172 Uiso 0.25 1 calc R U P F -2
C10W C 1.687(4) -0.415(4) 0.0456(13) 0.144(11) Uani 0.25 1 d D U P F -2
H10D H 1.755328 -0.387324 0.048616 0.216 Uiso 0.25 1 calc R U P F -2
H10E H 1.640257 -0.399341 0.059756 0.216 Uiso 0.25 1 calc R U P F -2
H11F H 1.695030 -0.460104 0.049487 0.216 Uiso 0.25 1 calc R U P F -2
C11W C 1.476(4) -0.426(3) -0.0164(15) 0.144(11) Uani 0.25 1 d D U P F -2
H11G H 1.518028 -0.414832 -0.033606 0.172 Uiso 0.25 1 calc R U P F -2
H12G H 1.449187 -0.386622 -0.009174 0.172 Uiso 0.25 1 calc R U P F -2
C12W C 1.386(4) -0.479(4) -0.0266(15) 0.144(11) Uani 0.25 1 d D U P F -2
H12H H 1.341500 -0.464010 -0.043115 0.216 Uiso 0.25 1 calc R U P F -2
H12I H 1.413793 -0.518139 -0.033801 0.216 Uiso 0.25 1 calc R U P F -2
H12T H 1.345186 -0.490025 -0.009452 0.216 Uiso 0.25 1 calc R U P F -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'
Ga Ga 0.2307 1.6083 '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'
Na Na 0.0362 0.0249 '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'
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
O1A Ga1A N2A 110.74(18) . . ?
O1A Ga1A N4A 94.01(18) . . ?
N2A Ga1A N4A 126.20(19) . . ?
O1A Ga1A N1A 123.64(18) . . ?
N2A Ga1A N1A 92.38(19) . . ?
N4A Ga1A N1A 112.86(19) . . ?
O4A Ga2A N6A 123.24(18) . . ?
O4A Ga2A N5A 108.42(18) . . ?
N6A Ga2A N5A 91.85(19) . . ?
O4A Ga2A N8A 93.03(18) . . ?
N6A Ga2A N8A 111.7(2) . . ?
N5A Ga2A N8A 132.06(19) . . ?
O6A Na1A O2A 91.52(16) . . ?
O6A Na1A O7A 152.3(2) . . ?
O2A Na1A O7A 92.24(19) . . ?
O6A Na1A O9A 97.86(19) . . ?
O2A Na1A O9A 113.45(17) . . ?
O7A Na1A O9A 105.7(2) . . ?
O6A Na1A O8A 90.81(17) . . ?
O2A Na1A O8A 176.04(19) . . ?
O7A Na1A O8A 84.22(19) . . ?
O9A Na1A O8A 69.36(17) . . ?
O5A Na2A O12Q 96.6(2) . . ?
O5A Na2A O10A 101.64(18) . . ?
O12Q Na2A O10A 122.5(2) . . ?
O5A Na2A O3A 100.39(17) . . ?
O12Q Na2A O3A 133.6(2) . . ?
O10A Na2A O3A 95.79(17) . . ?
O5A Na2A O11A 169.91(19) . . ?
O12Q Na2A O11A 86.3(2) . . ?
O10A Na2A O11A 68.86(17) . . ?
O3A Na2A O11A 84.37(16) . . ?
O5A Na2A O13A 82.7(3) . . ?
O10A Na2A O13A 149.4(3) . . ?
O3A Na2A O13A 113.3(3) . . ?
O11A Na2A O13A 103.8(3) . . ?
O5A Na2A O12A 97.5(3) . . ?
O10A Na2A O12A 86.2(3) . . ?
O3A Na2A O12A 161.2(3) . . ?
O11A Na2A O12A 78.9(3) . . ?
O13A Na2A O12A 63.3(4) . . ?
C37A O1A Ga1A 122.5(3) . . ?
C37A O2A Na1A 137.0(4) . . ?
C44A O3A Na2A 145.3(4) . . ?
C87A O4A Ga2A 119.7(3) . . ?
C87A O5A Na2A 143.7(4) . . ?
C94A O6A Na1A 153.8(4) . . ?
C102 O7A C103 113.8(6) . . ?
C103 O7A C11Q 109.1(12) . . ?
C102 O7A Na1A 116.7(4) . . ?
C103 O7A Na1A 129.5(5) . . ?
C11Q O7A Na1A 86.8(11) . . ?
C105 O8A C106 113.7(6) . . ?
C105 O8A Na1A 122.9(5) . . ?
C106 O8A Na1A 104.5(4) . . ?
C107 O9A C108 111.4(5) . . ?
C107 O9A Na1A 117.2(4) . . ?
C108 O9A Na1A 122.5(4) . . ?
C110 O10A C109 111.4(5) . . ?
C110 O10A Na2A 116.7(4) . . ?
C109 O10A Na2A 125.5(4) . . ?
C111 O11A C112 113.4(6) . . ?
C111 O11A Na2A 102.0(4) . . ?
C112 O11A Na2A 117.3(4) . . ?
C113 O12A C114 112.9(19) . . ?
C113 O12A Na2A 122.5(11) . . ?
C114 O12A Na2A 115.3(14) . . ?
C116 O13A C115 111(2) . . ?
C116 O13A Na2A 126.0(16) . . ?
C115 O13A Na2A 115.7(16) . . ?
C15Q O12Q C13Q 106.4(10) . . ?
C15Q O12Q Na2A 137.2(8) . . ?
C13Q O12Q Na2A 115.8(7) . . ?
C1A N1A C13A 118.8(4) . . ?
C1A N1A Ga1A 104.9(3) . . ?
C13A N1A Ga1A 135.9(4) . . ?
C2A N2A C25A 115.8(4) . . ?
C2A N2A Ga1A 104.3(3) . . ?
C25A N2A Ga1A 129.5(3) . . ?
C44A N3A C37A 123.8(4) . . ?
C44A N3A C38A 116.4(4) . . ?
C37A N3A C38A 118.1(4) . . ?
C44A N4A C45A 116.1(4) . . ?
C44A N4A Ga1A 118.0(3) . . ?
C45A N4A Ga1A 124.1(3) . . ?
C51A N5A C63A 117.1(4) . . ?
C51A N5A Ga2A 104.9(3) . . ?
C63A N5A Ga2A 127.5(4) . . ?
C52A N6A C75A 120.8(4) . . ?
C52A N6A Ga2A 105.8(3) . . ?
C75A N6A Ga2A 131.9(4) . . ?
C87A N7A C94A 124.6(4) . . ?
C87A N7A C88A 114.6(4) . . ?
C94A N7A C88A 118.9(4) . . ?
C94A N8A C95A 115.2(5) . . ?
C94A N8A Ga2A 117.2(4) . . ?
C95A N8A Ga2A 126.7(4) . . ?
C2A C1A N1A 118.9(5) . . ?
C2A C1A C5A 108.8(5) . . ?
N1A C1A C5A 132.3(5) . . ?
C1A C2A N2A 119.2(5) . . ?
C1A C2A C3A 109.7(5) . . ?
N2A C2A C3A 131.1(5) . . ?
C12A C3A C4A 117.3(5) . . ?
C12A C3A C2A 137.2(5) . . ?
C4A C3A C2A 105.4(5) . . ?
C9A C4A C5A 125.8(6) . . ?
C9A C4A C3A 124.2(5) . . ?
C5A C4A C3A 110.0(5) . . ?
C6A C5A C4A 117.1(5) . . ?
C6A C5A C1A 136.9(6) . . ?
C4A C5A C1A 106.0(5) . . ?
C5A C6A C7A 118.9(6) . . ?
C5A C6A H6AA 120.6 . . ?
C7A C6A H6AA 120.6 . . ?
C8A C7A C6A 121.6(6) . . ?
C8A C7A H7AA 119.2 . . ?
C6A C7A H7AA 119.2 . . ?
C7A C8A C9A 121.2(6) . . ?
C7A C8A H8AA 119.4 . . ?
C9A C8A H8AA 119.4 . . ?
C4A C9A C10A 116.5(6) . . ?
C4A C9A C8A 115.4(6) . . ?
C10A C9A C8A 128.1(6) . . ?
C11A C10A C9A 120.2(6) . . ?
C11A C10A H10C 119.9 . . ?
C9A C10A H10C 119.9 . . ?
C10A C11A C12A 123.1(6) . . ?
C10A C11A H11A 118.4 . . ?
C12A C11A H11A 118.4 . . ?
C3A C12A C11A 118.6(5) . . ?
C3A C12A H12A 120.7 . . ?
C11A C12A H12A 120.7 . . ?
C18A C13A C14A 119.6(5) . . ?
C18A C13A N1A 120.5(5) . . ?
C14A C13A N1A 119.8(5) . . ?
C15A C14A C13A 118.9(5) . . ?
C15A C14A C19A 119.5(5) . . ?
C13A C14A C19A 121.6(5) . . ?
C14A C15A C16A 121.9(5) . . ?
C14A C15A H15A 119.0 . . ?
C16A C15A H15A 119.0 . . ?
C17A C16A C15A 118.2(5) . . ?
C17A C16A H16A 120.9 . . ?
C15A C16A H16A 120.9 . . ?
C16A C17A C18A 121.7(6) . . ?
C16A C17A H17A 119.2 . . ?
C18A C17A H17A 119.2 . . ?
C13A C18A C17A 119.5(5) . . ?
C13A C18A C22A 122.6(5) . . ?
C17A C18A C22A 117.8(5) . . ?
C21A C19A C14A 111.1(6) . . ?
C21A C19A C20A 111.2(6) . . ?
C14A C19A C20A 111.6(6) . . ?
C21A C19A H19A 107.6 . . ?
C14A C19A H19A 107.6 . . ?
C20A C19A H19A 107.6 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C24A 110.9(6) . . ?
C23A C22A C18A 110.2(6) . . ?
C24A C22A C18A 111.9(6) . . ?
C23A C22A H22A 107.9 . . ?
C24A C22A H22A 107.9 . . ?
C18A C22A H22A 107.9 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C30A C25A C26A 120.8(5) . . ?
C30A C25A N2A 120.6(5) . . ?
C26A C25A N2A 118.6(5) . . ?
C27A C26A C25A 117.9(5) . . ?
C27A C26A C31A 120.8(5) . . ?
C25A C26A C31A 121.3(5) . . ?
C26A C27A C28A 122.1(5) . . ?
C26A C27A H27A 118.9 . . ?
C28A C27A H27A 118.9 . . ?
C29A C28A C27A 118.8(5) . . ?
C29A C28A H28A 120.6 . . ?
C27A C28A H28A 120.6 . . ?
C28A C29A C30A 121.6(5) . . ?
C28A C29A H29A 119.2 . . ?
C30A C29A H29A 119.2 . . ?
C29A C30A C25A 118.7(5) . . ?
C29A C30A C34A 118.8(5) . . ?
C25A C30A C34A 122.5(5) . . ?
C26A C31A C32A 110.0(5) . . ?
C26A C31A C33A 114.3(5) . . ?
C32A C31A C33A 110.0(5) . . ?
C26A C31A H31A 107.4 . . ?
C32A C31A H31A 107.4 . . ?
C33A C31A H31A 107.4 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30A C34A C36A 111.6(5) . . ?
C30A C34A C35A 111.8(5) . . ?
C36A C34A C35A 109.8(5) . . ?
C30A C34A H34A 107.8 . . ?
C36A C34A H34A 107.8 . . ?
C35A C34A H34A 107.8 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O2A C37A O1A 122.1(5) . . ?
O2A C37A N3A 120.7(5) . . ?
O1A C37A N3A 117.1(4) . . ?
N3A C38A C39A 114.2(4) . . ?
N3A C38A C43A 110.4(4) . . ?
C39A C38A C43A 112.3(4) . . ?
N3A C38A H38A 106.5 . . ?
C39A C38A H38A 106.5 . . ?
C43A C38A H38A 106.5 . . ?
C40A C39A C38A 110.6(5) . . ?
C40A C39A H39A 109.5 . . ?
C38A C39A H39A 109.5 . . ?
C40A C39A H39B 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 108.1 . . ?
C41A C40A C39A 111.5(5) . . ?
C41A C40A H40A 109.3 . . ?
C39A C40A H40A 109.3 . . ?
C41A C40A H40B 109.3 . . ?
C39A C40A H40B 109.3 . . ?
H40A C40A H40B 108.0 . . ?
C40A C41A C42A 110.6(5) . . ?
C40A C41A H41A 109.5 . . ?
C42A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
C42A C41A H41B 109.5 . . ?
H41A C41A H41B 108.1 . . ?
C41A C42A C43A 110.7(5) . . ?
C41A C42A H42A 109.5 . . ?
C43A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C43A C42A H42B 109.5 . . ?
H42A C42A H42B 108.1 . . ?
C42A C43A C38A 111.5(5) . . ?
C42A C43A H43A 109.3 . . ?
C38A C43A H43A 109.3 . . ?
C42A C43A H43B 109.3 . . ?
C38A C43A H43B 109.3 . . ?
H43A C43A H43B 108.0 . . ?
O3A C44A N4A 123.6(5) . . ?
O3A C44A N3A 117.3(5) . . ?
N4A C44A N3A 118.9(5) . . ?
N4A C45A C46A 112.3(4) . . ?
N4A C45A C50A 110.4(4) . . ?
C46A C45A C50A 108.9(4) . . ?
N4A C45A H45A 108.4 . . ?
C46A C45A H45A 108.4 . . ?
C50A C45A H45A 108.4 . . ?
C45A C46A C47A 111.3(5) . . ?
C45A C46A H46A 109.4 . . ?
C47A C46A H46A 109.4 . . ?
C45A C46A H46B 109.4 . . ?
C47A C46A H46B 109.4 . . ?
H46A C46A H46B 108.0 . . ?
C46A C47A C48A 109.9(5) . . ?
C46A C47A H47A 109.7 . . ?
C48A C47A H47A 109.7 . . ?
C46A C47A H47B 109.7 . . ?
C48A C47A H47B 109.7 . . ?
H47A C47A H47B 108.2 . . ?
C47A C48A C49A 110.4(5) . . ?
C47A C48A H48A 109.6 . . ?
C49A C48A H48A 109.6 . . ?
C47A C48A H48B 109.6 . . ?
C49A C48A H48B 109.6 . . ?
H48A C48A H48B 108.1 . . ?
C50A C49A C48A 110.9(5) . . ?
C50A C49A H49A 109.5 . . ?
C48A C49A H49A 109.5 . . ?
C50A C49A H49B 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 108.0 . . ?
C49A C50A C45A 111.5(5) . . ?
C49A C50A H50A 109.3 . . ?
C45A C50A H50A 109.3 . . ?
C49A C50A H50B 109.3 . . ?
C45A C50A H50B 109.3 . . ?
H50A C50A H50B 108.0 . . ?
C52A C51A N5A 118.8(5) . . ?
C52A C51A C55A 109.9(5) . . ?
N5A C51A C55A 131.3(5) . . ?
C51A C52A N6A 118.6(5) . . ?
C51A C52A C53A 108.7(5) . . ?
N6A C52A C53A 132.6(5) . . ?
C62A C53A C54A 118.9(5) . . ?
C62A C53A C52A 136.4(6) . . ?
C54A C53A C52A 104.7(5) . . ?
C59A C54A C53A 123.9(6) . . ?
C59A C54A C55A 124.2(6) . . ?
C53A C54A C55A 111.9(5) . . ?
C56A C55A C54A 118.4(6) . . ?
C56A C55A C51A 136.8(6) . . ?
C54A C55A C51A 104.8(5) . . ?
C55A C56A C57A 118.6(6) . . ?
C55A C56A H56A 120.7 . . ?
C57A C56A H56A 120.7 . . ?
C58A C57A C56A 122.4(6) . . ?
C58A C57A H57A 118.8 . . ?
C56A C57A H57A 118.8 . . ?
C57A C58A C59A 120.4(6) . . ?
C57A C58A H58A 119.8 . . ?
C59A C58A H58A 119.8 . . ?
C54A C59A C60A 115.7(6) . . ?
C54A C59A C58A 116.0(6) . . ?
C60A C59A C58A 128.3(6) . . ?
C61A C60A C59A 120.9(6) . . ?
C61A C60A H60A 119.6 . . ?
C59A C60A H60A 119.6 . . ?
C60A C61A C62A 122.0(6) . . ?
C60A C61A H61A 119.0 . . ?
C62A C61A H61A 119.0 . . ?
C53A C62A C61A 118.6(6) . . ?
C53A C62A H62A 120.7 . . ?
C61A C62A H62A 120.7 . . ?
C68A C63A C64A 120.6(5) . . ?
C68A C63A N5A 118.6(5) . . ?
C64A C63A N5A 120.8(5) . . ?
C65A C64A C63A 117.7(5) . . ?
C65A C64A C69A 119.3(5) . . ?
C63A C64A C69A 122.9(5) . . ?
C66A C65A C64A 120.2(6) . . ?
C66A C65A H65A 119.9 . . ?
C64A C65A H65A 119.9 . . ?
C67A C66A C65A 121.2(6) . . ?
C67A C66A H66A 119.4 . . ?
C65A C66A H66A 119.4 . . ?
C66A C67A C68A 121.7(6) . . ?
C66A C67A H67A 119.2 . . ?
C68A C67A H67A 119.2 . . ?
C67A C68A C63A 118.5(6) . . ?
C67A C68A C72A 121.0(5) . . ?
C63A C68A C72A 120.5(5) . . ?
C64A C69A C71A 112.0(5) . . ?
C64A C69A C70A 110.3(5) . . ?
C71A C69A C70A 109.8(5) . . ?
C64A C69A H69A 108.2 . . ?
C71A C69A H69A 108.2 . . ?
C70A C69A H69A 108.2 . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C69A C71A H71A 109.5 . . ?
C69A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C69A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C68A C72A C74A 111.0(5) . . ?
C68A C72A C73A 113.9(5) . . ?
C74A C72A C73A 111.2(5) . . ?
C68A C72A H72A 106.7 . . ?
C74A C72A H72A 106.7 . . ?
C73A C72A H72A 106.7 . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72A C74A H74A 109.5 . . ?
C72A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C72A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C76A C75A C80A 120.3(5) . . ?
C76A C75A N6A 120.1(5) . . ?
C80A C75A N6A 119.6(5) . . ?
C75A C76A C77A 119.3(5) . . ?
C75A C76A C81A 122.4(5) . . ?
C77A C76A C81A 118.2(5) . . ?
C78A C77A C76A 120.7(6) . . ?
C78A C77A H77A 119.7 . . ?
C76A C77A H77A 119.7 . . ?
C79A C78A C77A 119.4(6) . . ?
C79A C78A H78A 120.3 . . ?
C77A C78A H78A 120.3 . . ?
C78A C79A C80A 122.0(6) . . ?
C78A C79A H79A 119.0 . . ?
C80A C79A H79A 119.0 . . ?
C79A C80A C75A 118.2(5) . . ?
C79A C80A C84A 120.4(5) . . ?
C75A C80A C84A 121.3(5) . . ?
C83A C81A C76A 110.7(5) . . ?
C83A C81A C82A 110.6(5) . . ?
C76A C81A C82A 113.3(5) . . ?
C83A C81A H81A 107.3 . . ?
C76A C81A H81A 107.3 . . ?
C82A C81A H81A 107.3 . . ?
C81A C82A H82A 109.5 . . ?
C81A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C81A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C81A C83A H83A 109.5 . . ?
C81A C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C81A C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C80A C84A C85A 110.1(5) . . ?
C80A C84A C86A 112.1(5) . . ?
C85A C84A C86A 110.0(5) . . ?
C80A C84A H84A 108.2 . . ?
C85A C84A H84A 108.2 . . ?
C86A C84A H84A 108.2 . . ?
C84A C85A H85A 109.5 . . ?
C84A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C84A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C84A C86A H86A 109.5 . . ?
C84A C86A H86B 109.5 . . ?
H86A C86A H86B 109.5 . . ?
C84A C86A H86C 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
O5A C87A O4A 121.6(5) . . ?
O5A C87A N7A 120.8(5) . . ?
O4A C87A N7A 117.5(4) . . ?
N7A C88A C93A 115.4(5) . . ?
N7A C88A C89A 111.5(5) . . ?
C93A C88A C89A 112.5(5) . . ?
N7A C88A H88A 105.5 . . ?
C93A C88A H88A 105.5 . . ?
C89A C88A H88A 105.5 . . ?
C88A C89A C90A 107.4(5) . . ?
C88A C89A H89A 110.2 . . ?
C90A C89A H89A 110.2 . . ?
C88A C89A H89B 110.2 . . ?
C90A C89A H89B 110.2 . . ?
H89A C89A H89B 108.5 . . ?
C91A C90A C89A 111.4(6) . . ?
C91A C90A H90A 109.3 . . ?
C89A C90A H90A 109.3 . . ?
C91A C90A H90B 109.3 . . ?
C89A C90A H90B 109.3 . . ?
H90A C90A H90B 108.0 . . ?
C90A C91A C92A 110.4(6) . . ?
C90A C91A H91A 109.6 . . ?
C92A C91A H91A 109.6 . . ?
C90A C91A H91B 109.6 . . ?
C92A C91A H91B 109.6 . . ?
H91A C91A H91B 108.1 . . ?
C93A C92A C91A 112.1(5) . . ?
C93A C92A H92A 109.2 . . ?
C91A C92A H92A 109.2 . . ?
C93A C92A H92B 109.2 . . ?
C91A C92A H92B 109.2 . . ?
H92A C92A H92B 107.9 . . ?
C88A C93A C92A 110.2(5) . . ?
C88A C93A H93A 109.6 . . ?
C92A C93A H93A 109.6 . . ?
C88A C93A H93B 109.6 . . ?
C92A C93A H93B 109.6 . . ?
H93A C93A H93B 108.1 . . ?
O6A C94A N8A 124.9(5) . . ?
O6A C94A N7A 117.9(5) . . ?
N8A C94A N7A 117.2(5) . . ?
N8A C95A C100 110.9(5) . . ?
N8A C95A C96A 110.3(5) . . ?
C100 C95A C96A 111.1(5) . . ?
N8A C95A H95A 108.2 . . ?
C100 C95A H95A 108.2 . . ?
C96A C95A H95A 108.2 . . ?
C95A C96A C97A 111.4(5) . . ?
C95A C96A H96A 109.3 . . ?
C97A C96A H96A 109.3 . . ?
C95A C96A H96B 109.3 . . ?
C97A C96A H96B 109.3 . . ?
H96A C96A H96B 108.0 . . ?
C98A C97A C96A 110.4(6) . . ?
C98A C97A H97A 109.6 . . ?
C96A C97A H97A 109.6 . . ?
C98A C97A H97B 109.6 . . ?
C96A C97A H97B 109.6 . . ?
H97A C97A H97B 108.1 . . ?
C99A C98A C97A 110.5(6) . . ?
C99A C98A H98A 109.6 . . ?
C97A C98A H98A 109.6 . . ?
C99A C98A H98B 109.6 . . ?
C97A C98A H98B 109.6 . . ?
H98A C98A H98B 108.1 . . ?
C98A C99A C100 111.9(5) . . ?
C98A C99A H99A 109.2 . . ?
C100 C99A H99A 109.2 . . ?
C98A C99A H99B 109.2 . . ?
C100 C99A H99B 109.2 . . ?
H99A C99A H99B 107.9 . . ?
C95A C100 C99A 111.4(5) . . ?
C95A C100 H10F 109.3 . . ?
C99A C100 H10F 109.3 . . ?
C95A C100 H10G 109.3 . . ?
C99A C100 H10G 109.3 . . ?
H10F C100 H10G 108.0 . . ?
C102 C101 H10H 109.5 . . ?
C102 C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C102 C101 H10J 109.5 . . ?
H10H C101 H10J 109.5 . . ?
H10I C101 H10J 109.5 . . ?
O7A C102 C101 110.7(8) . . ?
O7A C102 H10K 109.5 . . ?
C101 C102 H10K 109.5 . . ?
O7A C102 H10L 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10K C102 H10L 108.1 . . ?
C12Q C11Q O7A 113(3) . . ?
C12Q C11Q H11B 109.0 . . ?
O7A C11Q H11B 109.0 . . ?
C12Q C11Q H12Q 109.0 . . ?
O7A C11Q H12Q 109.0 . . ?
H11B C11Q H12Q 107.8 . . ?
C11Q C12Q H12J 109.5 . . ?
C11Q C12Q H12K 109.5 . . ?
H12J C12Q H12K 109.5 . . ?
C11Q C12Q H12L 109.5 . . ?
H12J C12Q H12L 109.5 . . ?
H12K C12Q H12L 109.5 . . ?
O7A C103 C104 112.5(6) . . ?
O7A C103 H10M 109.1 . . ?
C104 C103 H10M 109.1 . . ?
O7A C103 H10N 109.1 . . ?
C104 C103 H10N 109.1 . . ?
H10M C103 H10N 107.8 . . ?
C103 C104 H10O 109.5 . . ?
C103 C104 H10P 109.5 . . ?
H10O C104 H10P 109.5 . . ?
C103 C104 H10Q 109.5 . . ?
H10O C104 H10Q 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
O8A C105 H10R 109.5 . . ?
O8A C105 H10S 109.5 . . ?
H10R C105 H10S 109.5 . . ?
O8A C105 H10T 109.5 . . ?
H10R C105 H10T 109.5 . . ?
H10S C105 H10T 109.5 . . ?
O8A C106 C107 107.9(6) . . ?
O8A C106 H10U 110.1 . . ?
C107 C106 H10U 110.1 . . ?
O8A C106 H10V 110.1 . . ?
C107 C106 H10V 110.1 . . ?
H10U C106 H10V 108.4 . . ?
O9A C107 C106 108.9(6) . . ?
O9A C107 H10W 109.9 . . ?
C106 C107 H10W 109.9 . . ?
O9A C107 H10X 109.9 . . ?
C106 C107 H10X 109.9 . . ?
H10W C107 H10X 108.3 . . ?
O9A C108 H10Y 109.5 . . ?
O9A C108 H11C 109.5 . . ?
H10Y C108 H11C 109.5 . . ?
O9A C108 H11D 109.5 . . ?
H10Y C108 H11D 109.5 . . ?
H11C C108 H11D 109.5 . . ?
O10A C109 H11E 109.5 . . ?
O10A C109 H11H 109.5 . . ?
H11E C109 H11H 109.5 . . ?
O10A C109 H11I 109.5 . . ?
H11E C109 H11I 109.5 . . ?
H11H C109 H11I 109.5 . . ?
O10A C110 C111 108.8(6) . . ?
O10A C110 H11J 109.9 . . ?
C111 C110 H11J 109.9 . . ?
O10A C110 H11K 109.9 . . ?
C111 C110 H11K 109.9 . . ?
H11J C110 H11K 108.3 . . ?
O11A C111 C110 107.7(6) . . ?
O11A C111 H11L 110.2 . . ?
C110 C111 H11L 110.2 . . ?
O11A C111 H11M 110.2 . . ?
C110 C111 H11M 110.2 . . ?
H11L C111 H11M 108.5 . . ?
O11A C112 H11N 109.5 . . ?
O11A C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
O11A C112 H11P 109.5 . . ?
H11N C112 H11P 109.5 . . ?
H11O C112 H11P 109.5 . . ?
O12A C113 H11Q 109.5 . . ?
O12A C113 H11R 109.5 . . ?
H11Q C113 H11R 109.5 . . ?
O12A C113 H11W 109.5 . . ?
H11Q C113 H11W 109.5 . . ?
H11R C113 H11W 109.5 . . ?
O12A C114 C115 109(2) . . ?
O12A C114 H11X 110.0 . . ?
C115 C114 H11X 110.0 . . ?
O12A C114 H11Y 110.0 . . ?
C115 C114 H11Y 110.0 . . ?
H11X C114 H11Y 108.4 . . ?
O13A C115 C114 106(2) . . ?
O13A C115 H11Z 110.6 . . ?
C114 C115 H11Z 110.6 . . ?
O13A C115 H12M 110.6 . . ?
C114 C115 H12M 110.6 . . ?
H11Z C115 H12M 108.7 . . ?
O13A C116 H12N 109.5 . . ?
O13A C116 H12O 109.5 . . ?
H12N C116 H12O 109.5 . . ?
O13A C116 H12P 109.5 . . ?
H12N C116 H12P 109.5 . . ?
H12O C116 H12P 109.5 . . ?
O12Q C13Q C14Q 118.7(11) . . ?
O12Q C13Q H13A 107.6 . . ?
C14Q C13Q H13A 107.6 . . ?
O12Q C13Q H13B 107.6 . . ?
C14Q C13Q H13B 107.6 . . ?
H13A C13Q H13B 107.1 . . ?
C13Q C14Q H14A 109.5 . . ?
C13Q C14Q H14B 109.5 . . ?
H14A C14Q H14B 109.5 . . ?
C13Q C14Q H14C 109.5 . . ?
H14A C14Q H14C 109.5 . . ?
H14B C14Q H14C 109.5 . . ?
O12Q C15Q C16Q 107.7(13) . . ?
O12Q C15Q H15B 110.2 . . ?
C16Q C15Q H15B 110.2 . . ?
O12Q C15Q H15C 110.2 . . ?
C16Q C15Q H15C 110.2 . . ?
H15B C15Q H15C 108.5 . . ?
C15Q C16Q H16B 109.5 . . ?
C15Q C16Q H16C 109.5 . . ?
H16B C16Q H16C 109.5 . . ?
C15Q C16Q H16D 109.5 . . ?
H16B C16Q H16D 109.5 . . ?
H16C C16Q H16D 109.5 . . ?
O1B Ga1B N2B 113.41(18) . . ?
O1B Ga1B N1B 114.32(19) . . ?
N2B Ga1B N1B 92.11(19) . . ?
O1B Ga1B N4B 93.33(18) . . ?
N2B Ga1B N4B 127.99(19) . . ?
N1B Ga1B N4B 117.2(2) . . ?
O3B Na1B O2B 99.84(17) 2_835 . ?
O3B Na1B O5B 117.55(19) 2_835 . ?
O2B Na1B O5B 98.11(18) . . ?
O3B Na1B O4B 90.73(18) 2_835 . ?
O2B Na1B O4B 168.5(2) . . ?
O5B Na1B O4B 72.67(18) . . ?
C37B O1B Ga1B 121.2(3) . . ?
C37B O2B Na1B 118.8(4) . . ?
C44B O3B Na1B 132.6(4) . 2_835 ?
C51B O4B C52B 113.4(7) . . ?
C51B O4B Na1B 115.7(4) . . ?
C52B O4B Na1B 108.1(4) . . ?
C53B O5B C54B 113.8(5) . . ?
C53B O5B Na1B 112.3(4) . . ?
C54B O5B Na1B 127.0(4) . . ?
C1B N1B C13B 121.9(5) . . ?
C1B N1B Ga1B 106.1(3) . . ?
C13B N1B Ga1B 129.6(4) . . ?
C2B N2B C25B 115.9(4) . . ?
C2B N2B Ga1B 103.9(3) . . ?
C25B N2B Ga1B 129.9(3) . . ?
C37B N3B C44B 125.2(4) . . ?
C37B N3B C38B 118.0(4) . . ?
C44B N3B C38B 114.9(4) . . ?
C44B N4B C45B 115.2(4) . . ?
C44B N4B Ga1B 119.3(4) . . ?
C45B N4B Ga1B 125.3(3) . . ?
C2B C1B N1B 117.7(5) . . ?
C2B C1B C5B 109.0(5) . . ?
N1B C1B C5B 133.3(5) . . ?
C1B C2B N2B 120.0(5) . . ?
C1B C2B C3B 109.2(5) . . ?
N2B C2B C3B 130.7(5) . . ?
C12B C3B C4B 118.0(5) . . ?
C12B C3B C2B 137.1(6) . . ?
C4B C3B C2B 104.8(5) . . ?
C9B C4B C5B 124.5(6) . . ?
C9B C4B C3B 124.3(6) . . ?
C5B C4B C3B 111.2(5) . . ?
C6B C5B C4B 118.5(5) . . ?
C6B C5B C1B 135.8(5) . . ?
C4B C5B C1B 105.7(5) . . ?
C5B C6B C7B 117.7(6) . . ?
C5B C6B H6BA 121.2 . . ?
C7B C6B H6BA 121.2 . . ?
C8B C7B C6B 123.3(6) . . ?
C8B C7B H7BA 118.3 . . ?
C6B C7B H7BA 118.3 . . ?
C7B C8B C9B 120.0(6) . . ?
C7B C8B H8BA 120.0 . . ?
C9B C8B H8BA 120.0 . . ?
C4B C9B C10B 116.7(6) . . ?
C4B C9B C8B 115.9(6) . . ?
C10B C9B C8B 127.3(6) . . ?
C11B C10B C9B 119.3(6) . . ?
C11B C10B H11T 120.4 . . ?
C9B C10B H11T 120.4 . . ?
C10B C11B C12B 123.5(6) . . ?
C10B C11B H12B 118.3 . . ?
C12B C11B H12B 118.3 . . ?
C3B C12B C11B 118.2(6) . . ?
C3B C12B H12R 120.9 . . ?
C11B C12B H12R 120.9 . . ?
C18B C13B C14B 119.2(5) . . ?
C18B C13B N1B 120.1(5) . . ?
C14B C13B N1B 120.7(5) . . ?
C15B C14B C13B 118.4(6) . . ?
C15B C14B C19B 119.2(5) . . ?
C13B C14B C19B 122.3(5) . . ?
C16B C15B C14B 122.0(6) . . ?
C16B C15B H15E 119.0 . . ?
C14B C15B H15E 119.0 . . ?
C15B C16B C17B 119.6(6) . . ?
C15B C16B H16F 120.2 . . ?
C17B C16B H16F 120.2 . . ?
C18B C17B C16B 120.6(6) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C17B C18B C13B 120.1(6) . . ?
C17B C18B C22B 120.1(6) . . ?
C13B C18B C22B 119.8(5) . . ?
C14B C19B C20B 111.5(5) . . ?
C14B C19B C21B 112.0(6) . . ?
C20B C19B C21B 109.4(6) . . ?
C14B C19B H19B 108.0 . . ?
C20B C19B H19B 108.0 . . ?
C21B C19B H19B 108.0 . . ?
C19B C20B H20G 109.5 . . ?
C19B C20B H20H 109.5 . . ?
H20G C20B H20H 109.5 . . ?
C19B C20B H20I 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C19B C21B H21G 109.5 . . ?
C19B C21B H21H 109.5 . . ?
H21G C21B H21H 109.5 . . ?
C19B C21B H21I 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C18B C22B C23B 113.9(7) . . ?
C18B C22B C24B 111.4(6) . . ?
C23B C22B C24B 108.4(7) . . ?
C18B C22B H22B 107.6 . . ?
C23B C22B H22B 107.6 . . ?
C24B C22B H22B 107.6 . . ?
C22B C23B H23G 109.5 . . ?
C22B C23B H23H 109.5 . . ?
H23G C23B H23H 109.5 . . ?
C22B C23B H23I 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C22B C24B H24G 109.5 . . ?
C22B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C22B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C26B C25B C30B 120.5(5) . . ?
C26B C25B N2B 120.0(5) . . ?
C30B C25B N2B 119.5(5) . . ?
C27B C26B C25B 118.4(5) . . ?
C27B C26B C31B 118.7(5) . . ?
C25B C26B C31B 122.9(5) . . ?
C28B C27B C26B 121.1(5) . . ?
C28B C27B H27B 119.4 . . ?
C26B C27B H27B 119.4 . . ?
C29B C28B C27B 120.5(5) . . ?
C29B C28B H28B 119.7 . . ?
C27B C28B H28B 119.7 . . ?
C28B C29B C30B 121.7(5) . . ?
C28B C29B H29B 119.1 . . ?
C30B C29B H29B 119.1 . . ?
C29B C30B C25B 117.7(5) . . ?
C29B C30B C34B 121.0(5) . . ?
C25B C30B C34B 121.3(5) . . ?
C26B C31B C32B 109.8(5) . . ?
C26B C31B C33B 113.0(5) . . ?
C32B C31B C33B 111.1(5) . . ?
C26B C31B H31B 107.6 . . ?
C32B C31B H31B 107.6 . . ?
C33B C31B H31B 107.6 . . ?
C31B C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C31B C32B H32I 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C31B C33B H33G 109.5 . . ?
C31B C33B H33H 109.5 . . ?
H33G C33B H33H 109.5 . . ?
C31B C33B H33I 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?
C30B C34B C36B 112.4(5) . . ?
C30B C34B C35B 113.6(5) . . ?
C36B C34B C35B 110.0(5) . . ?
C30B C34B H34B 106.8 . . ?
C36B C34B H34B 106.8 . . ?
C35B C34B H34B 106.8 . . ?
C34B C35B H35G 109.5 . . ?
C34B C35B H35H 109.5 . . ?
H35G C35B H35H 109.5 . . ?
C34B C35B H35I 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
C34B C36B H36G 109.5 . . ?
C34B C36B H36H 109.5 . . ?
H36G C36B H36H 109.5 . . ?
C34B C36B H36I 109.5 . . ?
H36G C36B H36I 109.5 . . ?
H36H C36B H36I 109.5 . . ?
O2B C37B O1B 121.8(5) . . ?
O2B C37B N3B 120.8(5) . . ?
O1B C37B N3B 117.5(4) . . ?
O2B C37B Na1B 40.6(3) . . ?
O1B C37B Na1B 84.8(3) . . ?
N3B C37B Na1B 153.0(4) . . ?
N3B C38B C39B 114.7(4) . . ?
N3B C38B C43B 112.4(4) . . ?
C39B C38B C43B 111.9(5) . . ?
N3B C38B H38B 105.7 . . ?
C39B C38B H38B 105.7 . . ?
C43B C38B H38B 105.7 . . ?
C38B C39B C40B 109.5(5) . . ?
C38B C39B H39E 109.8 . . ?
C40B C39B H39E 109.8 . . ?
C38B C39B H39F 109.8 . . ?
C40B C39B H39F 109.8 . . ?
H39E C39B H39F 108.2 . . ?
C41B C40B C39B 111.3(5) . . ?
C41B C40B H40E 109.4 . . ?
C39B C40B H40E 109.4 . . ?
C41B C40B H40F 109.4 . . ?
C39B C40B H40F 109.4 . . ?
H40E C40B H40F 108.0 . . ?
C42B C41B C40B 112.1(6) . . ?
C42B C41B H41E 109.2 . . ?
C40B C41B H41E 109.2 . . ?
C42B C41B H41F 109.2 . . ?
C40B C41B H41F 109.2 . . ?
H41E C41B H41F 107.9 . . ?
C41B C42B C43B 112.0(6) . . ?
C41B C42B H42E 109.2 . . ?
C43B C42B H42E 109.2 . . ?
C41B C42B H42F 109.2 . . ?
C43B C42B H42F 109.2 . . ?
H42E C42B H42F 107.9 . . ?
C42B C43B C38B 109.3(5) . . ?
C42B C43B H43E 109.8 . . ?
C38B C43B H43E 109.8 . . ?
C42B C43B H43F 109.8 . . ?
C38B C43B H43F 109.8 . . ?
H43E C43B H43F 108.3 . . ?
O3B C44B N4B 123.8(5) . . ?
O3B C44B N3B 117.8(5) . . ?
N4B C44B N3B 118.2(5) . . ?
N4B C45B C50B 111.1(4) . . ?
N4B C45B C46B 111.3(4) . . ?
C50B C45B C46B 111.0(4) . . ?
N4B C45B H45B 107.8 . . ?
C50B C45B H45B 107.8 . . ?
C46B C45B H45B 107.8 . . ?
C47B C46B C45B 110.2(5) . . ?
C47B C46B H46E 109.6 . . ?
C45B C46B H46E 109.6 . . ?
C47B C46B H46F 109.6 . . ?
C45B C46B H46F 109.6 . . ?
H46E C46B H46F 108.1 . . ?
C46B C47B C48B 110.7(5) . . ?
C46B C47B H47E 109.5 . . ?
C48B C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
C48B C47B H47F 109.5 . . ?
H47E C47B H47F 108.1 . . ?
C49B C48B C47B 110.9(5) . . ?
C49B C48B H48E 109.4 . . ?
C47B C48B H48E 109.4 . . ?
C49B C48B H48F 109.4 . . ?
C47B C48B H48F 109.4 . . ?
H48E C48B H48F 108.0 . . ?
C50B C49B C48B 112.8(5) . . ?
C50B C49B H49E 109.0 . . ?
C48B C49B H49E 109.0 . . ?
C50B C49B H49F 109.0 . . ?
C48B C49B H49F 109.0 . . ?
H49E C49B H49F 107.8 . . ?
C49B C50B C45B 110.5(5) . . ?
C49B C50B H50E 109.6 . . ?
C45B C50B H50E 109.6 . . ?
C49B C50B H50F 109.6 . . ?
C45B C50B H50F 109.6 . . ?
H50E C50B H50F 108.1 . . ?
O4B C51B H51G 109.5 . . ?
O4B C51B H51H 109.5 . . ?
H51G C51B H51H 109.5 . . ?
O4B C51B H51I 109.5 . . ?
H51G C51B H51I 109.5 . . ?
H51H C51B H51I 109.5 . . ?
O4B C52B C53B 108.3(6) . . ?
O4B C52B H52E 110.0 . . ?
C53B C52B H52E 110.0 . . ?
O4B C52B H52F 110.0 . . ?
C53B C52B H52F 110.0 . . ?
H52E C52B H52F 108.4 . . ?
O5B C53B C52B 109.0(7) . . ?
O5B C53B H53E 109.9 . . ?
C52B C53B H53E 109.9 . . ?
O5B C53B H53F 109.9 . . ?
C52B C53B H53F 109.9 . . ?
H53E C53B H53F 108.3 . . ?
O5B C54B H54G 109.5 . . ?
O5B C54B H54H 109.5 . . ?
H54G C54B H54H 109.5 . . ?
O5B C54B H54I 109.5 . . ?
H54G C54B H54I 109.5 . . ?
H54H C54B H54I 109.5 . . ?
O1C Ga1C N2C 108.62(19) . . ?
O1C Ga1C N3C 92.92(19) . . ?
N2C Ga1C N3C 131.1(2) . . ?
O1C Ga1C N1C 121.87(19) . . ?
N2C Ga1C N1C 91.7(2) . . ?
N3C Ga1C N1C 113.7(2) . . ?
O2C Na1C O3C 97.47(18) 2_956 . ?
O2C Na1C O6C 102.05(19) 2_956 . ?
O3C Na1C O6C 100.7(2) . . ?
O2C Na1C O4C 94.7(2) 2_956 . ?
O3C Na1C O4C 127.4(3) . . ?
O6C Na1C O4C 126.2(2) . . ?
O2C Na1C O5C 168.1(2) 2_956 . ?
O3C Na1C O5C 91.2(2) . . ?
O6C Na1C O5C 68.2(2) . . ?
O4C Na1C O5C 86.3(2) . . ?
C37C O1C Ga1C 117.6(3) . . ?
C37C O2C Na1C 143.3(4) . 2_956 ?
C44C O3C Na1C 154.9(4) . . ?
C53Q O4C C52Q 111.1(16) . . ?
C53C O4C C52C 105.1(9) . . ?
C53Q O4C Na1C 78.1(11) . . ?
C53C O4C Na1C 114.4(6) . . ?
C52Q O4C Na1C 114.4(12) . . ?
C52C O4C Na1C 134.1(13) . . ?
C55C O5C C56C 112.4(7) . . ?
C55C O5C Na1C 121.0(6) . . ?
C56C O5C Na1C 107.3(4) . . ?
C57C O6C C58C 110.8(6) . . ?
C57C O6C Na1C 117.6(5) . . ?
C58C O6C Na1C 125.3(4) . . ?
C1C N1C C13C 120.1(5) . . ?
C1C N1C Ga1C 106.2(4) . . ?
C13C N1C Ga1C 133.4(4) . . ?
C2C N2C C25C 118.1(5) . . ?
C2C N2C Ga1C 104.4(3) . . ?
C25C N2C Ga1C 125.2(4) . . ?
C44C N3C C45C 115.3(5) . . ?
C44C N3C Ga1C 116.9(4) . . ?
C45C N3C Ga1C 127.4(4) . . ?
C37C N4C C44C 123.2(5) . . ?
C37C N4C C38C 115.7(4) . . ?
C44C N4C C38C 119.3(5) . . ?
N1C C1C C2C 117.7(5) . . ?
N1C C1C C5C 132.5(5) . . ?
C2C C1C C5C 109.7(5) . . ?
C1C C2C N2C 119.8(5) . . ?
C1C C2C C3C 108.6(5) . . ?
N2C C2C C3C 131.5(5) . . ?
C12C C3C C4C 117.4(6) . . ?
C12C C3C C2C 137.2(6) . . ?
C4C C3C C2C 105.4(5) . . ?
C9C C4C C5C 124.6(6) . . ?
C9C C4C C3C 124.3(6) . . ?
C5C C4C C3C 111.0(5) . . ?
C6C C5C C4C 118.3(6) . . ?
C6C C5C C1C 136.5(6) . . ?
C4C C5C C1C 105.2(5) . . ?
C5C C6C C7C 119.2(6) . . ?
C5C C6C H6CA 120.4 . . ?
C7C C6C H6CA 120.4 . . ?
C8C C7C C6C 121.3(6) . . ?
C8C C7C H7CA 119.3 . . ?
C6C C7C H7CA 119.3 . . ?
C7C C8C C9C 121.2(6) . . ?
C7C C8C H8CA 119.4 . . ?
C9C C8C H8CA 119.4 . . ?
C4C C9C C10C 117.2(6) . . ?
C4C C9C C8C 115.4(6) . . ?
C10C C9C C8C 127.4(6) . . ?
C11C C10C C9C 119.6(6) . . ?
C11C C10C H10Z 120.2 . . ?
C9C C10C H10Z 120.2 . . ?
C10C C11C C12C 122.8(6) . . ?
C10C C11C H11S 118.6 . . ?
C12C C11C H11S 118.6 . . ?
C3C C12C C11C 118.6(6) . . ?
C3C C12C H12C 120.7 . . ?
C11C C12C H12C 120.7 . . ?
C18C C13C N1C 120.5(5) . . ?
C18C C13C C14C 119.5(5) . . ?
N1C C13C C14C 119.9(5) . . ?
C15C C14C C13C 118.6(6) . . ?
C15C C14C C19C 119.4(6) . . ?
C13C C14C C19C 122.0(5) . . ?
C14C C15C C16C 121.8(6) . . ?
C14C C15C H15D 119.1 . . ?
C16C C15C H15D 119.1 . . ?
C17C C16C C15C 119.2(6) . . ?
C17C C16C H16E 120.4 . . ?
C15C C16C H16E 120.4 . . ?
C16C C17C C18C 121.4(6) . . ?
C16C C17C H17C 119.3 . . ?
C18C C17C H17C 119.3 . . ?
C17C C18C C13C 119.3(6) . . ?
C17C C18C C22C 119.7(6) . . ?
C13C C18C C22C 120.9(5) . . ?
C14C C19C C20C 111.9(6) . . ?
C14C C19C C21C 112.2(6) . . ?
C20C C19C C21C 109.8(6) . . ?
C14C C19C H19C 107.6 . . ?
C20C C19C H19C 107.6 . . ?
C21C C19C H19C 107.6 . . ?
C19C C20C H20D 109.5 . . ?
C19C C20C H20E 109.5 . . ?
H20D C20C H20E 109.5 . . ?
C19C C20C H20F 109.5 . . ?
H20D C20C H20F 109.5 . . ?
H20E C20C H20F 109.5 . . ?
C19C C21C H21D 109.5 . . ?
C19C C21C H21E 109.5 . . ?
H21D C21C H21E 109.5 . . ?
C19C C21C H21F 109.5 . . ?
H21D C21C H21F 109.5 . . ?
H21E C21C H21F 109.5 . . ?
C23C C22C C18C 112.7(5) . . ?
C23C C22C C24C 110.6(6) . . ?
C18C C22C C24C 109.8(5) . . ?
C23C C22C H22C 107.8 . . ?
C18C C22C H22C 107.8 . . ?
C24C C22C H22C 107.8 . . ?
C22C C23C H23D 109.5 . . ?
C22C C23C H23E 109.5 . . ?
H23D C23C H23E 109.5 . . ?
C22C C23C H23F 109.5 . . ?
H23D C23C H23F 109.5 . . ?
H23E C23C H23F 109.5 . . ?
C22C C24C H24D 109.5 . . ?
C22C C24C H24E 109.5 . . ?
H24D C24C H24E 109.5 . . ?
C22C C24C H24F 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
C26C C25C C30C 120.1(5) . . ?
C26C C25C N2C 118.8(5) . . ?
C30C C25C N2C 121.1(5) . . ?
C27C C26C C25C 119.6(6) . . ?
C27C C26C C31C 120.7(6) . . ?
C25C C26C C31C 119.7(5) . . ?
C28C C27C C26C 121.3(6) . . ?
C28C C27C H27C 119.4 . . ?
C26C C27C H27C 119.4 . . ?
C27C C28C C29C 119.0(6) . . ?
C27C C28C H28C 120.5 . . ?
C29C C28C H28C 120.5 . . ?
C28C C29C C30C 121.9(6) . . ?
C28C C29C H29C 119.0 . . ?
C30C C29C H29C 119.0 . . ?
C29C C30C C25C 118.1(6) . . ?
C29C C30C C34C 118.6(5) . . ?
C25C C30C C34C 123.1(5) . . ?
C33C C31C C26C 110.5(7) . . ?
C33C C31C C32C 111.1(6) . . ?
C26C C31C C32C 113.9(6) . . ?
C33C C31C H31C 107.0 . . ?
C26C C31C H31C 107.0 . . ?
C32C C31C H31C 107.0 . . ?
C31C C32C H32D 109.5 . . ?
C31C C32C H32E 109.5 . . ?
H32D C32C H32E 109.5 . . ?
C31C C32C H32F 109.5 . . ?
H32D C32C H32F 109.5 . . ?
H32E C32C H32F 109.5 . . ?
C31C C33C H33D 109.5 . . ?
C31C C33C H33E 109.5 . . ?
H33D C33C H33E 109.5 . . ?
C31C C33C H33F 109.5 . . ?
H33D C33C H33F 109.5 . . ?
H33E C33C H33F 109.5 . . ?
C30C C34C C36C 111.6(5) . . ?
C30C C34C C35C 111.1(5) . . ?
C36C C34C C35C 111.0(5) . . ?
C30C C34C H34C 107.6 . . ?
C36C C34C H34C 107.6 . . ?
C35C C34C H34C 107.6 . . ?
C34C C35C H35D 109.5 . . ?
C34C C35C H35E 109.5 . . ?
H35D C35C H35E 109.5 . . ?
C34C C35C H35F 109.5 . . ?
H35D C35C H35F 109.5 . . ?
H35E C35C H35F 109.5 . . ?
C34C C36C H36D 109.5 . . ?
C34C C36C H36E 109.5 . . ?
H36D C36C H36E 109.5 . . ?
C34C C36C H36F 109.5 . . ?
H36D C36C H36F 109.5 . . ?
H36E C36C H36F 109.5 . . ?
O2C C37C O1C 122.0(5) . . ?
O2C C37C N4C 119.1(5) . . ?
O1C C37C N4C 118.9(5) . . ?
N4C C38C C39C 115.5(5) . . ?
N4C C38C C43C 110.3(5) . . ?
C39C C38C C43C 112.7(5) . . ?
N4C C38C H38C 105.8 . . ?
C39C C38C H38C 105.8 . . ?
C43C C38C H38C 105.8 . . ?
C38C C39C C40C 109.1(5) . . ?
C38C C39C H39C 109.9 . . ?
C40C C39C H39C 109.9 . . ?
C38C C39C H39D 109.9 . . ?
C40C C39C H39D 109.9 . . ?
H39C C39C H39D 108.3 . . ?
C39C C40C C41C 111.2(5) . . ?
C39C C40C H40C 109.4 . . ?
C41C C40C H40C 109.4 . . ?
C39C C40C H40D 109.4 . . ?
C41C C40C H40D 109.4 . . ?
H40C C40C H40D 108.0 . . ?
C42C C41C C40C 111.7(5) . . ?
C42C C41C H41C 109.3 . . ?
C40C C41C H41C 109.3 . . ?
C42C C41C H41D 109.3 . . ?
C40C C41C H41D 109.3 . . ?
H41C C41C H41D 107.9 . . ?
C41C C42C C43C 109.9(6) . . ?
C41C C42C H42C 109.7 . . ?
C43C C42C H42C 109.7 . . ?
C41C C42C H42D 109.7 . . ?
C43C C42C H42D 109.7 . . ?
H42C C42C H42D 108.2 . . ?
C42C C43C C38C 108.9(5) . . ?
C42C C43C H43C 109.9 . . ?
C38C C43C H43C 109.9 . . ?
C42C C43C H43D 109.9 . . ?
C38C C43C H43D 109.9 . . ?
H43C C43C H43D 108.3 . . ?
O3C C44C N3C 124.6(5) . . ?
O3C C44C N4C 118.2(5) . . ?
N3C C44C N4C 117.1(5) . . ?
N3C C45C C46C 111.4(5) . . ?
N3C C45C C50C 110.8(5) . . ?
C46C C45C C50C 110.7(5) . . ?
N3C C45C H45C 107.9 . . ?
C46C C45C H45C 107.9 . . ?
C50C C45C H45C 107.9 . . ?
C45C C46C C47C 110.5(6) . . ?
C45C C46C H46C 109.5 . . ?
C47C C46C H46C 109.5 . . ?
C45C C46C H46D 109.5 . . ?
C47C C46C H46D 109.5 . . ?
H46C C46C H46D 108.1 . . ?
C48C C47C C46C 111.1(7) . . ?
C48C C47C H47C 109.4 . . ?
C46C C47C H47C 109.4 . . ?
C48C C47C H47D 109.4 . . ?
C46C C47C H47D 109.4 . . ?
H47C C47C H47D 108.0 . . ?
C49C C48C C47C 112.3(7) . . ?
C49C C48C H48C 109.2 . . ?
C47C C48C H48C 109.2 . . ?
C49C C48C H48D 109.2 . . ?
C47C C48C H48D 109.2 . . ?
H48C C48C H48D 107.9 . . ?
C48C C49C C50C 110.2(6) . . ?
C48C C49C H49C 109.6 . . ?
C50C C49C H49C 109.6 . . ?
C48C C49C H49D 109.6 . . ?
C50C C49C H49D 109.6 . . ?
H49C C49C H49D 108.1 . . ?
C45C C50C C49C 110.0(5) . . ?
C45C C50C H50C 109.7 . . ?
C49C C50C H50C 109.7 . . ?
C45C C50C H50D 109.7 . . ?
C49C C50C H50D 109.7 . . ?
H50C C50C H50D 108.2 . . ?
C52C C51C H51A 109.5 . . ?
C52C C51C H51B 109.5 . . ?
H51A C51C H51B 109.5 . . ?
C52C C51C H51C 109.5 . . ?
H51A C51C H51C 109.5 . . ?
H51B C51C H51C 109.5 . . ?
O4C C52C C51C 110.8(11) . . ?
O4C C52C H52A 109.5 . . ?
C51C C52C H52A 109.5 . . ?
O4C C52C H52B 109.5 . . ?
C51C C52C H52B 109.5 . . ?
H52A C52C H52B 108.1 . . ?
C52Q C51Q H51D 109.5 . . ?
C52Q C51Q H51E 109.5 . . ?
H51D C51Q H51E 109.5 . . ?
C52Q C51Q H51F 109.5 . . ?
H51D C51Q H51F 109.5 . . ?
H51E C51Q H51F 109.5 . . ?
O4C C52Q C51Q 133(2) . . ?
O4C C52Q H52C 104.1 . . ?
C51Q C52Q H52C 104.1 . . ?
O4C C52Q H52D 104.1 . . ?
C51Q C52Q H52D 104.1 . . ?
H52C C52Q H52D 105.5 . . ?
O4C C53C C54C 108.9(8) . . ?
O4C C53C H53A 109.9 . . ?
C54C C53C H53A 109.9 . . ?
O4C C53C H53B 109.9 . . ?
C54C C53C H53B 109.9 . . ?
H53A C53C H53B 108.3 . . ?
C53C C54C H54A 109.5 . . ?
C53C C54C H54B 109.5 . . ?
H54A C54C H54B 109.5 . . ?
C53C C54C H54C 109.5 . . ?
H54A C54C H54C 109.5 . . ?
H54B C54C H54C 109.5 . . ?
O4C C53Q C54Q 143(2) . . ?
O4C C53Q H53C 101.3 . . ?
C54Q C53Q H53C 101.3 . . ?
O4C C53Q H53D 101.3 . . ?
C54Q C53Q H53D 101.3 . . ?
H53C C53Q H53D 104.5 . . ?
C53Q C54Q H54D 109.5 . . ?
C53Q C54Q H54E 109.5 . . ?
H54D C54Q H54E 109.5 . . ?
C53Q C54Q H54F 109.5 . . ?
H54D C54Q H54F 109.5 . . ?
H54E C54Q H54F 109.5 . . ?
O5C C55C H55A 109.5 . . ?
O5C C55C H55B 109.5 . . ?
H55A C55C H55B 109.5 . . ?
O5C C55C H55C 109.5 . . ?
H55A C55C H55C 109.5 . . ?
H55B C55C H55C 109.5 . . ?
O5C C56C C57C 108.9(7) . . ?
O5C C56C H56B 109.9 . . ?
C57C C56C H56B 109.9 . . ?
O5C C56C H56C 109.9 . . ?
C57C C56C H56C 109.9 . . ?
H56B C56C H56C 108.3 . . ?
O6C C57C C56C 107.5(7) . . ?
O6C C57C H57B 110.2 . . ?
C56C C57C H57B 110.2 . . ?
O6C C57C H57C 110.2 . . ?
C56C C57C H57C 110.2 . . ?
H57B C57C H57C 108.5 . . ?
O6C C58C H58B 109.5 . . ?
O6C C58C H58C 109.5 . . ?
H58B C58C H58C 109.5 . . ?
O6C C58C H58D 109.5 . . ?
H58B C58C H58D 109.5 . . ?
H58C C58C H58D 109.5 . . ?
C3S O1S C1S 113(2) . . ?
O1S C1S C2S 106(2) . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.7 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 108(2) . . ?
O1S C3S H3SA 110.1 . . ?
C4S C3S H3SA 110.1 . . ?
O1S C3S H3SB 110.1 . . ?
C4S C3S H3SB 110.1 . . ?
H3SA C3S H3SB 108.4 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S O2S C7S 112.2(9) . . ?
O2S C5S C6S 111.3(11) . . ?
O2S C5S H5SA 109.4 . . ?
C6S C5S H5SA 109.4 . . ?
O2S C5S H5SB 109.4 . . ?
C6S C5S H5SB 109.4 . . ?
H5SA C5S H5SB 108.0 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O2S C7S C8S 110.4(11) . . ?
O2S C7S H7SA 109.6 . . ?
C8S C7S H7SA 109.6 . . ?
O2S C7S H7SB 109.6 . . ?
C8S C7S H7SB 109.6 . . ?
H7SA C7S H7SB 108.1 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C11S O3S C9S 118(3) . . ?
O3S C9S C10S 112(2) . . ?
O3S C9S H9SA 109.3 . . ?
C10S C9S H9SA 109.3 . . ?
O3S C9S H9SB 109.3 . . ?
C10S C9S H9SB 109.3 . . ?
H9SA C9S H9SB 107.9 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H11U 109.5 . . ?
H10A C10S H11U 109.5 . . ?
H10B C10S H11U 109.5 . . ?
O3S C11S C12S 130(3) . . ?
O3S C11S H11V 104.8 . . ?
C12S C11S H11V 104.8 . . ?
O3S C11S H12S 104.8 . . ?
C12S C11S H12S 104.8 . . ?
H11V C11S H12S 105.8 . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
C11W O3W C9W 114(4) . . ?
O3W C9W C10W 114(3) . . ?
O3W C9W H9WA 108.8 . . ?
C10W C9W H9WA 108.8 . . ?
O3W C9W H9WB 108.8 . . ?
C10W C9W H9WB 108.8 . . ?
H9WA C9W H9WB 107.7 . . ?
C9W C10W H10D 109.5 . . ?
C9W C10W H10E 109.5 . . ?
H10D C10W H10E 109.5 . . ?
C9W C10W H11F 109.5 . . ?
H10D C10W H11F 109.5 . . ?
H10E C10W H11F 109.5 . . ?
O3W C11W C12W 108(3) . . ?
O3W C11W H11G 110.0 . . ?
C12W C11W H11G 110.0 . . ?
O3W C11W H12G 110.0 . . ?
C12W C11W H12G 110.0 . . ?
H11G C11W H12G 108.4 . . ?
C11W C12W H12H 109.5 . . ?
C11W C12W H12I 109.5 . . ?
H12H C12W H12I 109.5 . . ?
C11W C12W H12T 109.5 . . ?
H12H C12W H12T 109.5 . . ?
H12I C12W H12T 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
Ga1A O1A 1.858(4) . ?
Ga1A N2A 1.895(4) . ?
Ga1A N4A 1.909(4) . ?
Ga1A N1A 1.911(4) . ?
Ga2A O4A 1.885(4) . ?
Ga2A N6A 1.902(4) . ?
Ga2A N5A 1.903(5) . ?
Ga2A N8A 1.905(4) . ?
Na1A O6A 2.289(5) . ?
Na1A O2A 2.312(4) . ?
Na1A O7A 2.315(6) . ?
Na1A O9A 2.352(5) . ?
Na1A O8A 2.494(5) . ?
Na2A O5A 2.296(5) . ?
Na2A O12Q 2.298(8) . ?
Na2A O10A 2.363(5) . ?
Na2A O3A 2.393(5) . ?
Na2A O11A 2.519(5) . ?
Na2A O13A 2.573(13) . ?
Na2A O12A 2.663(15) . ?
O1A C37A 1.315(6) . ?
O2A C37A 1.220(6) . ?
O3A C44A 1.246(7) . ?
O4A C87A 1.310(7) . ?
O5A C87A 1.219(6) . ?
O6A C94A 1.224(7) . ?
O7A C102 1.431(9) . ?
O7A C103 1.436(9) . ?
O7A C11Q 1.59(3) . ?
O8A C105 1.420(8) . ?
O8A C106 1.421(9) . ?
O9A C107 1.414(8) . ?
O9A C108 1.418(8) . ?
O10A C110 1.428(8) . ?
O10A C109 1.438(8) . ?
O11A C111 1.426(9) . ?
O11A C112 1.436(9) . ?
O12A C113 1.425(5) . ?
O12A C114 1.430(5) . ?
O13A C116 1.428(5) . ?
O13A C115 1.429(5) . ?
O12Q C15Q 1.423(5) . ?
O12Q C13Q 1.429(5) . ?
N1A C1A 1.390(7) . ?
N1A C13A 1.426(7) . ?
N2A C2A 1.418(7) . ?
N2A C25A 1.437(7) . ?
N3A C44A 1.424(7) . ?
N3A C37A 1.428(7) . ?
N3A C38A 1.477(7) . ?
N4A C44A 1.351(7) . ?
N4A C45A 1.469(6) . ?
N5A C51A 1.410(7) . ?
N5A C63A 1.443(7) . ?
N6A C52A 1.388(7) . ?
N6A C75A 1.425(7) . ?
N7A C87A 1.411(7) . ?
N7A C94A 1.438(7) . ?
N7A C88A 1.492(7) . ?
N8A C94A 1.355(7) . ?
N8A C95A 1.461(7) . ?
C1A C2A 1.381(7) . ?
C1A C5A 1.462(7) . ?
C2A C3A 1.456(7) . ?
C3A C12A 1.390(8) . ?
C3A C4A 1.436(8) . ?
C4A C9A 1.381(8) . ?
C4A C5A 1.424(8) . ?
C5A C6A 1.391(8) . ?
C6A C7A 1.438(9) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.373(10) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.430(9) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.415(10) . ?
C10A C11A 1.370(10) . ?
C10A H10C 0.9500 . ?
C11A C12A 1.406(8) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.388(8) . ?
C13A C14A 1.425(8) . ?
C14A C15A 1.380(8) . ?
C14A C19A 1.516(8) . ?
C15A C16A 1.407(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.374(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.409(8) . ?
C17A H17A 0.9500 . ?
C18A C22A 1.536(8) . ?
C19A C21A 1.501(11) . ?
C19A C20A 1.532(10) . ?
C19A H19A 1.0000 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.519(11) . ?
C22A C24A 1.530(10) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C30A 1.413(7) . ?
C25A C26A 1.417(8) . ?
C26A C27A 1.399(8) . ?
C26A C31A 1.496(8) . ?
C27A C28A 1.404(9) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.380(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.408(8) . ?
C29A H29A 0.9500 . ?
C30A C34A 1.508(8) . ?
C31A C32A 1.522(8) . ?
C31A C33A 1.533(8) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C36A 1.540(8) . ?
C34A C35A 1.544(8) . ?
C34A H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C38A C39A 1.535(8) . ?
C38A C43A 1.536(8) . ?
C38A H38A 1.0000 . ?
C39A C40A 1.527(7) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.517(8) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.526(9) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.532(8) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C45A C46A 1.519(7) . ?
C45A C50A 1.533(7) . ?
C45A H45A 1.0000 . ?
C46A C47A 1.526(8) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.538(8) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.546(8) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.526(7) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.387(7) . ?
C51A C55A 1.453(7) . ?
C52A C53A 1.477(7) . ?
C53A C62A 1.364(8) . ?
C53A C54A 1.418(8) . ?
C54A C59A 1.400(8) . ?
C54A C55A 1.427(8) . ?
C55A C56A 1.382(8) . ?
C56A C57A 1.426(9) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.386(10) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.427(9) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.424(10) . ?
C60A C61A 1.370(11) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.431(9) . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C63A C68A 1.409(8) . ?
C63A C64A 1.426(8) . ?
C64A C65A 1.412(8) . ?
C64A C69A 1.525(8) . ?
C65A C66A 1.392(9) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.347(9) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.397(8) . ?
C67A H67A 0.9500 . ?
C68A C72A 1.521(8) . ?
C69A C71A 1.526(9) . ?
C69A C70A 1.554(8) . ?
C69A H69A 1.0000 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A C74A 1.532(9) . ?
C72A C73A 1.533(9) . ?
C72A H72A 1.0000 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A C76A 1.394(8) . ?
C75A C80A 1.421(8) . ?
C76A C77A 1.403(8) . ?
C76A C81A 1.521(8) . ?
C77A C78A 1.397(9) . ?
C77A H77A 0.9500 . ?
C78A C79A 1.371(9) . ?
C78A H78A 0.9500 . ?
C79A C80A 1.400(8) . ?
C79A H79A 0.9500 . ?
C80A C84A 1.523(8) . ?
C81A C83A 1.511(9) . ?
C81A C82A 1.530(9) . ?
C81A H81A 1.0000 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C84A C85A 1.536(9) . ?
C84A C86A 1.547(8) . ?
C84A H84A 1.0000 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C88A C93A 1.509(8) . ?
C88A C89A 1.537(8) . ?
C88A H88A 1.0000 . ?
C89A C90A 1.547(9) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C90A C91A 1.516(10) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C91A C92A 1.541(10) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C92A C93A 1.535(8) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C95A C100 1.502(8) . ?
C95A C96A 1.529(8) . ?
C95A H95A 1.0000 . ?
C96A C97A 1.543(9) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C97A C98A 1.534(12) . ?
C97A H97A 0.9900 . ?
C97A H97B 0.9900 . ?
C98A C99A 1.513(10) . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
C99A C100 1.544(8) . ?
C99A H99A 0.9900 . ?
C99A H99B 0.9900 . ?
C100 H10F 0.9900 . ?
C100 H10G 0.9900 . ?
C101 C102 1.467(13) . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C101 H10J 0.9800 . ?
C102 H10K 0.9900 . ?
C102 H10L 0.9900 . ?
C11Q C12Q 1.46(2) . ?
C11Q H11B 0.9900 . ?
C11Q H12Q 0.9900 . ?
C12Q H12J 0.9800 . ?
C12Q H12K 0.9800 . ?
C12Q H12L 0.9800 . ?
C103 C104 1.519(12) . ?
C103 H10M 0.9900 . ?
C103 H10N 0.9900 . ?
C104 H10O 0.9800 . ?
C104 H10P 0.9800 . ?
C104 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
C105 H10S 0.9800 . ?
C105 H10T 0.9800 . ?
C106 C107 1.519(10) . ?
C106 H10U 0.9900 . ?
C106 H10V 0.9900 . ?
C107 H10W 0.9900 . ?
C107 H10X 0.9900 . ?
C108 H10Y 0.9800 . ?
C108 H11C 0.9800 . ?
C108 H11D 0.9800 . ?
C109 H11E 0.9800 . ?
C109 H11H 0.9800 . ?
C109 H11I 0.9800 . ?
C110 C111 1.495(11) . ?
C110 H11J 0.9900 . ?
C110 H11K 0.9900 . ?
C111 H11L 0.9900 . ?
C111 H11M 0.9900 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C112 H11P 0.9800 . ?
C113 H11Q 0.9800 . ?
C113 H11R 0.9800 . ?
C113 H11W 0.9800 . ?
C114 C115 1.528(5) . ?
C114 H11X 0.9900 . ?
C114 H11Y 0.9900 . ?
C115 H11Z 0.9900 . ?
C115 H12M 0.9900 . ?
C116 H12N 0.9800 . ?
C116 H12O 0.9800 . ?
C116 H12P 0.9800 . ?
C13Q C14Q 1.522(5) . ?
C13Q H13A 0.9900 . ?
C13Q H13B 0.9900 . ?
C14Q H14A 0.9800 . ?
C14Q H14B 0.9800 . ?
C14Q H14C 0.9800 . ?
C15Q C16Q 1.530(5) . ?
C15Q H15B 0.9900 . ?
C15Q H15C 0.9900 . ?
C16Q H16B 0.9800 . ?
C16Q H16C 0.9800 . ?
C16Q H16D 0.9800 . ?
Ga1B O1B 1.888(4) . ?
Ga1B N2B 1.901(4) . ?
Ga1B N1B 1.902(5) . ?
Ga1B N4B 1.912(4) . ?
Na1B O3B 2.235(5) 2_835 ?
Na1B O2B 2.252(5) . ?
Na1B O5B 2.306(5) . ?
Na1B O4B 2.356(5) . ?
O1B C37B 1.315(6) . ?
O2B C37B 1.219(6) . ?
O3B C44B 1.225(7) . ?
O4B C51B 1.410(10) . ?
O4B C52B 1.418(10) . ?
O5B C53B 1.411(8) . ?
O5B C54B 1.426(8) . ?
N1B C1B 1.387(7) . ?
N1B C13B 1.427(7) . ?
N2B C2B 1.415(7) . ?
N2B C25B 1.445(7) . ?
N3B C37B 1.405(7) . ?
N3B C44B 1.427(7) . ?
N3B C38B 1.495(7) . ?
N4B C44B 1.355(7) . ?
N4B C45B 1.474(6) . ?
C1B C2B 1.385(7) . ?
C1B C5B 1.455(7) . ?
C2B C3B 1.464(8) . ?
C3B C12B 1.383(8) . ?
C3B C4B 1.426(8) . ?
C4B C9B 1.394(8) . ?
C4B C5B 1.412(8) . ?
C5B C6B 1.391(8) . ?
C6B C7B 1.429(9) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.361(10) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.438(9) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.426(9) . ?
C10B C11B 1.377(10) . ?
C10B H11T 0.9500 . ?
C11B C12B 1.426(8) . ?
C11B H12B 0.9500 . ?
C12B H12R 0.9500 . ?
C13B C18B 1.406(8) . ?
C13B C14B 1.418(8) . ?
C14B C15B 1.400(8) . ?
C14B C19B 1.520(8) . ?
C15B C16B 1.353(10) . ?
C15B H15E 0.9500 . ?
C16B C17B 1.403(10) . ?
C16B H16F 0.9500 . ?
C17B C18B 1.374(9) . ?
C17B H17B 0.9500 . ?
C18B C22B 1.519(9) . ?
C19B C20B 1.534(9) . ?
C19B C21B 1.539(10) . ?
C19B H19B 1.0000 . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C22B C23B 1.520(13) . ?
C22B C24B 1.528(13) . ?
C22B H22B 1.0000 . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B C26B 1.412(7) . ?
C25B C30B 1.417(7) . ?
C26B C27B 1.392(8) . ?
C26B C31B 1.508(8) . ?
C27B C28B 1.377(9) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.357(9) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.401(8) . ?
C29B H29B 0.9500 . ?
C30B C34B 1.510(8) . ?
C31B C32B 1.527(8) . ?
C31B C33B 1.539(8) . ?
C31B H31B 1.0000 . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
C33B H33G 0.9800 . ?
C33B H33H 0.9800 . ?
C33B H33I 0.9800 . ?
C34B C36B 1.525(9) . ?
C34B C35B 1.534(8) . ?
C34B H34B 1.0000 . ?
C35B H35G 0.9800 . ?
C35B H35H 0.9800 . ?
C35B H35I 0.9800 . ?
C36B H36G 0.9800 . ?
C36B H36H 0.9800 . ?
C36B H36I 0.9800 . ?
C38B C39B 1.528(8) . ?
C38B C43B 1.529(8) . ?
C38B H38B 1.0000 . ?
C39B C40B 1.538(9) . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C40B C41B 1.516(9) . ?
C40B H40E 0.9900 . ?
C40B H40F 0.9900 . ?
C41B C42B 1.511(10) . ?
C41B H41E 0.9900 . ?
C41B H41F 0.9900 . ?
C42B C43B 1.515(8) . ?
C42B H42E 0.9900 . ?
C42B H42F 0.9900 . ?
C43B H43E 0.9900 . ?
C43B H43F 0.9900 . ?
C45B C50B 1.528(8) . ?
C45B C46B 1.540(7) . ?
C45B H45B 1.0000 . ?
C46B C47B 1.528(8) . ?
C46B H46E 0.9900 . ?
C46B H46F 0.9900 . ?
C47B C48B 1.549(8) . ?
C47B H47E 0.9900 . ?
C47B H47F 0.9900 . ?
C48B C49B 1.530(8) . ?
C48B H48E 0.9900 . ?
C48B H48F 0.9900 . ?
C49B C50B 1.513(8) . ?
C49B H49E 0.9900 . ?
C49B H49F 0.9900 . ?
C50B H50E 0.9900 . ?
C50B H50F 0.9900 . ?
C51B H51G 0.9800 . ?
C51B H51H 0.9800 . ?
C51B H51I 0.9800 . ?
C52B C53B 1.494(13) . ?
C52B H52E 0.9900 . ?
C52B H52F 0.9900 . ?
C53B H53E 0.9900 . ?
C53B H53F 0.9900 . ?
C54B H54G 0.9800 . ?
C54B H54H 0.9800 . ?
C54B H54I 0.9800 . ?
Ga1C O1C 1.887(4) . ?
Ga1C N2C 1.901(5) . ?
Ga1C N3C 1.904(5) . ?
Ga1C N1C 1.905(5) . ?
Na1C O2C 2.278(5) 2_956 ?
Na1C O3C 2.279(5) . ?
Na1C O6C 2.402(6) . ?
Na1C O4C 2.440(8) . ?
Na1C O5C 2.479(6) . ?
O1C C37C 1.295(7) . ?
O2C C37C 1.249(7) . ?
O3C C44C 1.229(7) . ?
O4C C53Q 1.307(16) . ?
O4C C53C 1.425(5) . ?
O4C C52Q 1.429(5) . ?
O4C C52C 1.432(5) . ?
O5C C55C 1.430(11) . ?
O5C C56C 1.434(11) . ?
O6C C57C 1.431(8) . ?
O6C C58C 1.442(9) . ?
N1C C1C 1.384(7) . ?
N1C C13C 1.420(7) . ?
N2C C2C 1.405(7) . ?
N2C C25C 1.440(7) . ?
N3C C44C 1.352(8) . ?
N3C C45C 1.480(7) . ?
N4C C37C 1.414(7) . ?
N4C C44C 1.441(7) . ?
N4C C38C 1.485(7) . ?
C1C C2C 1.388(8) . ?
C1C C5C 1.459(8) . ?
C2C C3C 1.463(8) . ?
C3C C12C 1.390(9) . ?
C3C C4C 1.429(9) . ?
C4C C9C 1.383(8) . ?
C4C C5C 1.420(9) . ?
C5C C6C 1.375(8) . ?
C6C C7C 1.434(9) . ?
C6C H6CA 0.9500 . ?
C7C C8C 1.365(10) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.446(10) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.416(10) . ?
C10C C11C 1.379(11) . ?
C10C H10Z 0.9500 . ?
C11C C12C 1.424(10) . ?
C11C H11S 0.9500 . ?
C12C H12C 0.9500 . ?
C13C C18C 1.417(8) . ?
C13C C14C 1.426(8) . ?
C14C C15C 1.393(9) . ?
C14C C19C 1.503(9) . ?
C15C C16C 1.405(10) . ?
C15C H15D 0.9500 . ?
C16C C17C 1.375(10) . ?
C16C H16E 0.9500 . ?
C17C C18C 1.405(8) . ?
C17C H17C 0.9500 . ?
C18C C22C 1.519(8) . ?
C19C C20C 1.517(9) . ?
C19C C21C 1.542(10) . ?
C19C H19C 1.0000 . ?
C20C H20D 0.9800 . ?
C20C H20E 0.9800 . ?
C20C H20F 0.9800 . ?
C21C H21D 0.9800 . ?
C21C H21E 0.9800 . ?
C21C H21F 0.9800 . ?
C22C C23C 1.509(10) . ?
C22C C24C 1.527(10) . ?
C22C H22C 1.0000 . ?
C23C H23D 0.9800 . ?
C23C H23E 0.9800 . ?
C23C H23F 0.9800 . ?
C24C H24D 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24F 0.9800 . ?
C25C C26C 1.407(8) . ?
C25C C30C 1.410(8) . ?
C26C C27C 1.392(9) . ?
C26C C31C 1.527(9) . ?
C27C C28C 1.377(11) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.395(10) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.400(8) . ?
C29C H29C 0.9500 . ?
C30C C34C 1.533(8) . ?
C31C C33C 1.518(12) . ?
C31C C32C 1.540(10) . ?
C31C H31C 1.0000 . ?
C32C H32D 0.9800 . ?
C32C H32E 0.9800 . ?
C32C H32F 0.9800 . ?
C33C H33D 0.9800 . ?
C33C H33E 0.9800 . ?
C33C H33F 0.9800 . ?
C34C C36C 1.544(9) . ?
C34C C35C 1.548(9) . ?
C34C H34C 1.0000 . ?
C35C H35D 0.9800 . ?
C35C H35E 0.9800 . ?
C35C H35F 0.9800 . ?
C36C H36D 0.9800 . ?
C36C H36E 0.9800 . ?
C36C H36F 0.9800 . ?
C38C C39C 1.515(8) . ?
C38C C43C 1.541(8) . ?
C38C H38C 1.0000 . ?
C39C C40C 1.526(9) . ?
C39C H39C 0.9900 . ?
C39C H39D 0.9900 . ?
C40C C41C 1.546(10) . ?
C40C H40C 0.9900 . ?
C40C H40D 0.9900 . ?
C41C C42C 1.528(10) . ?
C41C H41C 0.9900 . ?
C41C H41D 0.9900 . ?
C42C C43C 1.541(9) . ?
C42C H42C 0.9900 . ?
C42C H42D 0.9900 . ?
C43C H43C 0.9900 . ?
C43C H43D 0.9900 . ?
C45C C46C 1.536(8) . ?
C45C C50C 1.539(8) . ?
C45C H45C 1.0000 . ?
C46C C47C 1.541(9) . ?
C46C H46C 0.9900 . ?
C46C H46D 0.9900 . ?
C47C C48C 1.530(12) . ?
C47C H47C 0.9900 . ?
C47C H47D 0.9900 . ?
C48C C49C 1.508(11) . ?
C48C H48C 0.9900 . ?
C48C H48D 0.9900 . ?
C49C C50C 1.544(9) . ?
C49C H49C 0.9900 . ?
C49C H49D 0.9900 . ?
C50C H50C 0.9900 . ?
C50C H50D 0.9900 . ?
C51C C52C 1.530(5) . ?
C51C H51A 0.9800 . ?
C51C H51B 0.9800 . ?
C51C H51C 0.9800 . ?
C52C H52A 0.9900 . ?
C52C H52B 0.9900 . ?
C51Q C52Q 1.528(5) . ?
C51Q H51D 0.9800 . ?
C51Q H51E 0.9800 . ?
C51Q H51F 0.9800 . ?
C52Q H52C 0.9900 . ?
C52Q H52D 0.9900 . ?
C53C C54C 1.526(5) . ?
C53C H53A 0.9900 . ?
C53C H53B 0.9900 . ?
C54C H54A 0.9800 . ?
C54C H54B 0.9800 . ?
C54C H54C 0.9800 . ?
C53Q C54Q 1.503(18) . ?
C53Q H53C 0.9900 . ?
C53Q H53D 0.9900 . ?
C54Q H54D 0.9800 . ?
C54Q H54E 0.9800 . ?
C54Q H54F 0.9800 . ?
C55C H55A 0.9800 . ?
C55C H55B 0.9800 . ?
C55C H55C 0.9800 . ?
C56C C57C 1.492(13) . ?
C56C H56B 0.9900 . ?
C56C H56C 0.9900 . ?
C57C H57B 0.9900 . ?
C57C H57C 0.9900 . ?
C58C H58B 0.9800 . ?
C58C H58C 0.9800 . ?
C58C H58D 0.9800 . ?
O1S C3S 1.414(18) . ?
O1S C1S 1.414(18) . ?
C1S C2S 1.524(18) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.516(19) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O2S C5S 1.390(12) . ?
O2S C7S 1.408(11) . ?
C5S C6S 1.478(14) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S C8S 1.484(14) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O3S C11S 1.379(18) . ?
O3S C9S 1.405(19) . ?
C9S C10S 1.466(19) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H11U 0.9800 . ?
C11S C12S 1.466(19) . ?
C11S H11V 0.9900 . ?
C11S H12S 0.9900 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
O3W C11W 1.42(2) . ?
O3W C9W 1.43(2) . ?
C9W C10W 1.47(2) . ?
C9W H9WA 0.9900 . ?
C9W H9WB 0.9900 . ?
C10W H10D 0.9800 . ?
C10W H10E 0.9800 . ?
C10W H11F 0.9800 . ?
C11W C12W 1.51(2) . ?
C11W H11G 0.9900 . ?
C11W H12G 0.9900 . ?
C12W H12H 0.9800 . ?
C12W H12I 0.9800 . ?
C12W H12T 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C39A H39A O2A 0.99 2.45 3.046(7) 118.3 . yes
C43A H43B O2A 0.99 2.37 2.989(7) 120.0 . yes
C46A H46B O3A 0.99 2.53 3.081(7) 114.9 . yes
C46A H46B O13A^a 0.99 2.60 3.342(15) 131.7 . yes
C89A H89A O6A 0.99 2.48 3.012(8) 113.4 . yes
C93A H93B O6A 0.99 2.50 3.053(7) 114.9 . yes
C102^a H10L^a O2A 0.99 2.57 3.229(9) 124.0 . yes
C103 H10N O8A 0.99 2.63 3.300(10) 125.4 . yes
C109 H11I O4A 0.98 2.51 3.466(8) 164.7 . yes
C13Q^b H13A^b O11A 0.99 2.44 3.238(14) 136.9 . yes
C39B H39E O2B 0.99 2.51 3.051(7) 114.4 . yes
C39B H39F O1B 0.99 2.63 3.411(8) 135.4 2_835 yes
C43B H43E O2B 0.99 2.42 2.984(7) 115.2 . yes
C51B H51I O3B 0.98 2.69 3.275(9) 118.4 2_835 yes
C39C H39C O3C 0.99 2.50 3.053(7) 115.1 . yes
C43C H43C O3C 0.99 2.49 3.040(8) 114.5 . yes
C51C^a H51C^a O2C 0.98 2.56 3.475(16) 155.4 2_956 yes
C53Q^b H53D^b O5C 0.99 2.27 3.08(3) 137.2 . yes
C58C H58D O1C 0.98 2.44 3.398(8) 164.7 2_956 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A Ga1A O1A C37A 169.1(4) . . . . ?
N4A Ga1A O1A C37A 37.8(4) . . . . ?
N1A Ga1A O1A C37A -83.1(4) . . . . ?
N6A Ga2A O4A C87A 74.1(4) . . . . ?
N5A Ga2A O4A C87A 179.1(4) . . . . ?
N8A Ga2A O4A C87A -44.5(4) . . . . ?
O1A Ga1A N2A C2A 131.2(3) . . . . ?
N4A Ga1A N2A C2A -117.1(3) . . . . ?
N1A Ga1A N2A C2A 3.7(3) . . . . ?
O1A Ga1A N2A C25A -11.1(5) . . . . ?
N4A Ga1A N2A C25A 100.6(5) . . . . ?
N1A Ga1A N2A C25A -138.6(5) . . . . ?
C13A N1A C1A C2A -168.5(5) . . . . ?
Ga1A N1A C1A C2A 5.4(6) . . . . ?
C13A N1A C1A C5A 10.6(8) . . . . ?
Ga1A N1A C1A C5A -175.5(5) . . . . ?
N1A C1A C2A N2A -2.8(8) . . . . ?
C5A C1A C2A N2A 177.9(4) . . . . ?
N1A C1A C2A C3A 178.1(5) . . . . ?
C5A C1A C2A C3A -1.2(6) . . . . ?
C25A N2A C2A C1A 146.8(5) . . . . ?
Ga1A N2A C2A C1A -1.5(6) . . . . ?
C25A N2A C2A C3A -34.2(8) . . . . ?
Ga1A N2A C2A C3A 177.4(5) . . . . ?
C1A C2A C3A C12A -179.1(6) . . . . ?
N2A C2A C3A C12A 2.0(11) . . . . ?
C1A C2A C3A C4A 1.5(6) . . . . ?
N2A C2A C3A C4A -177.5(5) . . . . ?
C12A C3A C4A C9A 0.1(9) . . . . ?
C2A C3A C4A C9A 179.7(6) . . . . ?
C12A C3A C4A C5A 179.2(5) . . . . ?
C2A C3A C4A C5A -1.2(6) . . . . ?
C9A C4A C5A C6A -0.2(9) . . . . ?
C3A C4A C5A C6A -179.2(5) . . . . ?
C9A C4A C5A C1A 179.6(6) . . . . ?
C3A C4A C5A C1A 0.5(6) . . . . ?
C2A C1A C5A C6A -179.9(6) . . . . ?
N1A C1A C5A C6A 1.0(11) . . . . ?
C2A C1A C5A C4A 0.4(6) . . . . ?
N1A C1A C5A C4A -178.7(6) . . . . ?
C4A C5A C6A C7A -0.9(8) . . . . ?
C1A C5A C6A C7A 179.4(6) . . . . ?
C5A C6A C7A C8A -0.1(10) . . . . ?
C6A C7A C8A C9A 2.3(11) . . . . ?
C5A C4A C9A C10A -178.7(6) . . . . ?
C3A C4A C9A C10A 0.2(9) . . . . ?
C5A C4A C9A C8A 2.2(9) . . . . ?
C3A C4A C9A C8A -178.9(6) . . . . ?
C7A C8A C9A C4A -3.2(10) . . . . ?
C7A C8A C9A C10A 177.8(7) . . . . ?
C4A C9A C10A C11A -0.1(10) . . . . ?
C8A C9A C10A C11A 178.8(7) . . . . ?
C9A C10A C11A C12A -0.3(11) . . . . ?
C4A C3A C12A C11A -0.6(8) . . . . ?
C2A C3A C12A C11A -180.0(6) . . . . ?
C10A C11A C12A C3A 0.7(10) . . . . ?
C1A N1A C13A C18A 83.4(7) . . . . ?
Ga1A N1A C13A C18A -88.1(7) . . . . ?
C1A N1A C13A C14A -92.8(6) . . . . ?
Ga1A N1A C13A C14A 95.7(6) . . . . ?
C18A C13A C14A C15A -4.1(8) . . . . ?
N1A C13A C14A C15A 172.1(5) . . . . ?
C18A C13A C14A C19A 174.9(6) . . . . ?
N1A C13A C14A C19A -8.9(8) . . . . ?
C13A C14A C15A C16A 1.2(9) . . . . ?
C19A C14A C15A C16A -177.8(6) . . . . ?
C14A C15A C16A C17A 1.2(9) . . . . ?
C15A C16A C17A C18A -0.7(10) . . . . ?
C14A C13A C18A C17A 4.6(9) . . . . ?
N1A C13A C18A C17A -171.6(6) . . . . ?
C14A C13A C18A C22A -179.3(6) . . . . ?
N1A C13A C18A C22A 4.6(9) . . . . ?
C16A C17A C18A C13A -2.2(10) . . . . ?
C16A C17A C18A C22A -178.5(6) . . . . ?
C15A C14A C19A C21A 62.3(8) . . . . ?
C13A C14A C19A C21A -116.7(6) . . . . ?
C15A C14A C19A C20A -62.5(8) . . . . ?
C13A C14A C19A C20A 118.5(7) . . . . ?
C13A C18A C22A C23A -101.9(7) . . . . ?
C17A C18A C22A C23A 74.3(8) . . . . ?
C13A C18A C22A C24A 134.1(7) . . . . ?
C17A C18A C22A C24A -49.7(8) . . . . ?
C2A N2A C25A C30A -56.9(6) . . . . ?
Ga1A N2A C25A C30A 81.9(6) . . . . ?
C2A N2A C25A C26A 120.2(5) . . . . ?
Ga1A N2A C25A C26A -101.0(5) . . . . ?
C30A C25A C26A C27A 2.2(8) . . . . ?
N2A C25A C26A C27A -174.9(5) . . . . ?
C30A C25A C26A C31A -179.8(5) . . . . ?
N2A C25A C26A C31A 3.1(8) . . . . ?
C25A C26A C27A C28A 0.2(9) . . . . ?
C31A C26A C27A C28A -177.8(5) . . . . ?
C26A C27A C28A C29A -1.7(9) . . . . ?
C27A C28A C29A C30A 0.9(9) . . . . ?
C28A C29A C30A C25A 1.5(8) . . . . ?
C28A C29A C30A C34A -177.3(5) . . . . ?
C26A C25A C30A C29A -3.1(8) . . . . ?
N2A C25A C30A C29A 174.0(5) . . . . ?
C26A C25A C30A C34A 175.6(5) . . . . ?
N2A C25A C30A C34A -7.3(8) . . . . ?
C27A C26A C31A C32A 98.0(6) . . . . ?
C25A C26A C31A C32A -80.0(7) . . . . ?
C27A C26A C31A C33A -26.3(8) . . . . ?
C25A C26A C31A C33A 155.8(5) . . . . ?
C29A C30A C34A C36A 65.4(6) . . . . ?
C25A C30A C34A C36A -113.3(6) . . . . ?
C29A C30A C34A C35A -58.0(7) . . . . ?
C25A C30A C34A C35A 123.3(6) . . . . ?
Na1A O2A C37A O1A 43.0(8) . . . . ?
Na1A O2A C37A N3A -140.9(4) . . . . ?
Ga1A O1A C37A O2A 170.6(4) . . . . ?
Ga1A O1A C37A N3A -5.6(6) . . . . ?
C44A N3A C37A O2A 143.3(5) . . . . ?
C38A N3A C37A O2A -21.0(7) . . . . ?
C44A N3A C37A O1A -40.4(7) . . . . ?
C38A N3A C37A O1A 155.2(5) . . . . ?
C44A N3A C38A C39A -92.4(6) . . . . ?
C37A N3A C38A C39A 73.1(6) . . . . ?
C44A N3A C38A C43A 139.9(5) . . . . ?
C37A N3A C38A C43A -54.6(6) . . . . ?
N3A C38A C39A C40A -179.5(4) . . . . ?
C43A C38A C39A C40A -52.8(6) . . . . ?
C38A C39A C40A C41A 55.9(6) . . . . ?
C39A C40A C41A C42A -58.8(7) . . . . ?
C40A C41A C42A C43A 57.7(7) . . . . ?
C41A C42A C43A C38A -54.7(7) . . . . ?
N3A C38A C43A C42A -178.6(5) . . . . ?
C39A C38A C43A C42A 52.7(6) . . . . ?
Na2A O3A C44A N4A -93.6(7) . . . . ?
Na2A O3A C44A N3A 90.0(7) . . . . ?
C45A N4A C44A O3A -0.3(8) . . . . ?
Ga1A N4A C44A O3A -165.6(4) . . . . ?
C45A N4A C44A N3A 176.0(4) . . . . ?
Ga1A N4A C44A N3A 10.8(6) . . . . ?
C37A N3A C44A O3A -146.6(5) . . . . ?
C38A N3A C44A O3A 18.0(7) . . . . ?
C37A N3A C44A N4A 36.8(7) . . . . ?
C38A N3A C44A N4A -158.6(5) . . . . ?
C44A N4A C45A C46A 74.2(6) . . . . ?
Ga1A N4A C45A C46A -121.5(4) . . . . ?
C44A N4A C45A C50A -164.0(5) . . . . ?
Ga1A N4A C45A C50A 0.2(6) . . . . ?
N4A C45A C46A C47A -177.8(5) . . . . ?
C50A C45A C46A C47A 59.7(6) . . . . ?
C45A C46A C47A C48A -59.6(6) . . . . ?
C46A C47A C48A C49A 56.2(6) . . . . ?
C47A C48A C49A C50A -54.9(7) . . . . ?
C48A C49A C50A C45A 56.1(6) . . . . ?
N4A C45A C50A C49A 178.5(4) . . . . ?
C46A C45A C50A C49A -57.8(6) . . . . ?
C63A N5A C51A C52A -146.7(5) . . . . ?
Ga2A N5A C51A C52A 0.8(6) . . . . ?
C63A N5A C51A C55A 33.3(8) . . . . ?
Ga2A N5A C51A C55A -179.2(5) . . . . ?
N5A C51A C52A N6A -0.3(8) . . . . ?
C55A C51A C52A N6A 179.7(5) . . . . ?
N5A C51A C52A C53A -179.7(5) . . . . ?
C55A C51A C52A C53A 0.3(6) . . . . ?
C75A N6A C52A C51A 167.4(5) . . . . ?
Ga2A N6A C52A C51A -0.4(6) . . . . ?
C75A N6A C52A C53A -13.3(9) . . . . ?
Ga2A N6A C52A C53A 178.8(5) . . . . ?
C51A C52A C53A C62A 179.0(7) . . . . ?
N6A C52A C53A C62A -0.3(12) . . . . ?
C51A C52A C53A C54A 0.2(6) . . . . ?
N6A C52A C53A C54A -179.1(6) . . . . ?
C62A C53A C54A C59A 2.2(9) . . . . ?
C52A C53A C54A C59A -178.7(6) . . . . ?
C62A C53A C54A C55A -179.8(6) . . . . ?
C52A C53A C54A C55A -0.7(6) . . . . ?
C59A C54A C55A C56A -1.4(9) . . . . ?
C53A C54A C55A C56A -179.4(5) . . . . ?
C59A C54A C55A C51A 178.9(6) . . . . ?
C53A C54A C55A C51A 0.9(6) . . . . ?
C52A C51A C55A C56A 179.6(7) . . . . ?
N5A C51A C55A C56A -0.3(11) . . . . ?
C52A C51A C55A C54A -0.7(6) . . . . ?
N5A C51A C55A C54A 179.3(6) . . . . ?
C54A C55A C56A C57A 1.6(9) . . . . ?
C51A C55A C56A C57A -178.8(7) . . . . ?
C55A C56A C57A C58A -1.2(10) . . . . ?
C56A C57A C58A C59A 0.5(12) . . . . ?
C53A C54A C59A C60A -1.8(10) . . . . ?
C55A C54A C59A C60A -179.6(6) . . . . ?
C53A C54A C59A C58A 178.4(6) . . . . ?
C55A C54A C59A C58A 0.6(10) . . . . ?
C57A C58A C59A C54A -0.2(11) . . . . ?
C57A C58A C59A C60A -179.9(8) . . . . ?
C54A C59A C60A C61A 0.5(11) . . . . ?
C58A C59A C60A C61A -179.8(8) . . . . ?
C59A C60A C61A C62A 0.4(12) . . . . ?
C54A C53A C62A C61A -1.2(10) . . . . ?
C52A C53A C62A C61A -179.9(7) . . . . ?
C60A C61A C62A C53A 0.0(11) . . . . ?
C51A N5A C63A C68A -124.0(5) . . . . ?
Ga2A N5A C63A C68A 96.9(5) . . . . ?
C51A N5A C63A C64A 55.0(7) . . . . ?
Ga2A N5A C63A C64A -84.0(6) . . . . ?
C68A C63A C64A C65A 3.2(8) . . . . ?
N5A C63A C64A C65A -175.8(5) . . . . ?
C68A C63A C64A C69A -175.3(5) . . . . ?
N5A C63A C64A C69A 5.7(8) . . . . ?
C63A C64A C65A C66A -1.6(8) . . . . ?
C69A C64A C65A C66A 177.0(5) . . . . ?
C64A C65A C66A C67A -0.7(9) . . . . ?
C65A C66A C67A C68A 1.4(9) . . . . ?
C66A C67A C68A C63A 0.3(8) . . . . ?
C66A C67A C68A C72A 177.7(5) . . . . ?
C64A C63A C68A C67A -2.6(8) . . . . ?
N5A C63A C68A C67A 176.4(5) . . . . ?
C64A C63A C68A C72A -180.0(5) . . . . ?
N5A C63A C68A C72A -0.9(8) . . . . ?
C65A C64A C69A C71A 57.2(7) . . . . ?
C63A C64A C69A C71A -124.3(6) . . . . ?
C65A C64A C69A C70A -65.4(7) . . . . ?
C63A C64A C69A C70A 113.1(6) . . . . ?
C67A C68A C72A C74A -98.8(7) . . . . ?
C63A C68A C72A C74A 78.5(7) . . . . ?
C67A C68A C72A C73A 27.7(8) . . . . ?
C63A C68A C72A C73A -155.0(6) . . . . ?
C52A N6A C75A C76A -88.8(6) . . . . ?
Ga2A N6A C75A C76A 75.4(6) . . . . ?
C52A N6A C75A C80A 90.9(6) . . . . ?
Ga2A N6A C75A C80A -104.9(6) . . . . ?
C80A C75A C76A C77A 3.6(8) . . . . ?
N6A C75A C76A C77A -176.7(5) . . . . ?
C80A C75A C76A C81A -174.6(5) . . . . ?
N6A C75A C76A C81A 5.1(8) . . . . ?
C75A C76A C77A C78A -3.7(9) . . . . ?
C81A C76A C77A C78A 174.5(6) . . . . ?
C76A C77A C78A C79A 3.3(10) . . . . ?
C77A C78A C79A C80A -2.8(10) . . . . ?
C78A C79A C80A C75A 2.8(9) . . . . ?
C78A C79A C80A C84A 179.3(6) . . . . ?
C76A C75A C80A C79A -3.1(8) . . . . ?
N6A C75A C80A C79A 177.2(5) . . . . ?
C76A C75A C80A C84A -179.7(5) . . . . ?
N6A C75A C80A C84A 0.7(8) . . . . ?
C75A C76A C81A C83A 99.3(6) . . . . ?
C77A C76A C81A C83A -78.9(7) . . . . ?
C75A C76A C81A C82A -135.8(6) . . . . ?
C77A C76A C81A C82A 46.0(7) . . . . ?
C79A C80A C84A C85A -68.1(7) . . . . ?
C75A C80A C84A C85A 108.4(6) . . . . ?
C79A C80A C84A C86A 54.7(7) . . . . ?
C75A C80A C84A C86A -128.8(6) . . . . ?
Na2A O5A C87A O4A -54.2(9) . . . . ?
Na2A O5A C87A N7A 128.6(6) . . . . ?
Ga2A O4A C87A O5A -166.4(4) . . . . ?
Ga2A O4A C87A N7A 10.9(6) . . . . ?
C94A N7A C87A O5A -142.9(5) . . . . ?
C88A N7A C87A O5A 20.9(7) . . . . ?
C94A N7A C87A O4A 39.8(7) . . . . ?
C88A N7A C87A O4A -156.4(5) . . . . ?
C87A N7A C88A C93A -90.9(6) . . . . ?
C94A N7A C88A C93A 73.9(6) . . . . ?
C87A N7A C88A C89A 139.1(5) . . . . ?
C94A N7A C88A C89A -56.1(7) . . . . ?
N7A C88A C89A C90A -169.2(5) . . . . ?
C93A C88A C89A C90A 59.4(7) . . . . ?
C88A C89A C90A C91A -59.3(8) . . . . ?
C89A C90A C91A C92A 57.7(8) . . . . ?
C90A C91A C92A C93A -54.1(9) . . . . ?
N7A C88A C93A C92A 173.4(5) . . . . ?
C89A C88A C93A C92A -57.2(7) . . . . ?
C91A C92A C93A C88A 53.5(8) . . . . ?
Na1A O6A C94A N8A 82.7(10) . . . . ?
Na1A O6A C94A N7A -99.1(9) . . . . ?
C95A N8A C94A O6A -4.8(8) . . . . ?
Ga2A N8A C94A O6A 165.3(4) . . . . ?
C95A N8A C94A N7A 177.0(4) . . . . ?
Ga2A N8A C94A N7A -12.9(6) . . . . ?
C87A N7A C94A O6A 143.6(5) . . . . ?
C88A N7A C94A O6A -19.6(7) . . . . ?
C87A N7A C94A N8A -38.1(7) . . . . ?
C88A N7A C94A N8A 158.7(5) . . . . ?
C94A N8A C95A C100 153.3(5) . . . . ?
Ga2A N8A C95A C100 -15.7(7) . . . . ?
C94A N8A C95A C96A -83.3(6) . . . . ?
Ga2A N8A C95A C96A 107.7(5) . . . . ?
N8A C95A C96A C97A -179.3(6) . . . . ?
C100 C95A C96A C97A -55.9(8) . . . . ?
C95A C96A C97A C98A 56.3(9) . . . . ?
C96A C97A C98A C99A -56.1(9) . . . . ?
C97A C98A C99A C100 55.9(8) . . . . ?
N8A C95A C100 C99A 177.7(5) . . . . ?
C96A C95A C100 C99A 54.7(7) . . . . ?
C98A C99A C100 C95A -55.6(8) . . . . ?
C103 O7A C102 C101 98.4(9) . . . . ?
Na1A O7A C102 C101 -83.4(8) . . . . ?
C103 O7A C11Q C12Q -123(3) . . . . ?
Na1A O7A C11Q C12Q 106(3) . . . . ?
C102 O7A C103 C104 87.9(9) . . . . ?
C11Q O7A C103 C104 168.0(13) . . . . ?
Na1A O7A C103 C104 -90.0(8) . . . . ?
C105 O8A C106 C107 165.1(6) . . . . ?
Na1A O8A C106 C107 -58.4(6) . . . . ?
C108 O9A C107 C106 -176.3(6) . . . . ?
Na1A O9A C107 C106 -28.0(8) . . . . ?
O8A C106 C107 O9A 59.7(8) . . . . ?
C109 O10A C110 C111 178.6(6) . . . . ?
Na2A O10A C110 C111 25.2(8) . . . . ?
C112 O11A C111 C110 -170.5(6) . . . . ?
Na2A O11A C111 C110 62.5(6) . . . . ?
O10A C110 C111 O11A -61.6(8) . . . . ?
C113 O12A C114 C115 -108(2) . . . . ?
Na2A O12A C114 C115 40(3) . . . . ?
C116 O13A C115 C114 -97(3) . . . . ?
Na2A O13A C115 C114 55(3) . . . . ?
O12A C114 C115 O13A -61(3) . . . . ?
C15Q O12Q C13Q C14Q -93.7(15) . . . . ?
Na2A O12Q C13Q C14Q 79.6(14) . . . . ?
C13Q O12Q C15Q C16Q 177.4(17) . . . . ?
Na2A O12Q C15Q C16Q 6(2) . . . . ?
N2B Ga1B O1B C37B -177.6(4) . . . . ?
N1B Ga1B O1B C37B 78.6(4) . . . . ?
N4B Ga1B O1B C37B -43.4(4) . . . . ?
C13B N1B C1B C2B 163.8(5) . . . . ?
Ga1B N1B C1B C2B 0.0(6) . . . . ?
C13B N1B C1B C5B -15.9(9) . . . . ?
Ga1B N1B C1B C5B -179.7(5) . . . . ?
N1B C1B C2B N2B 2.8(7) . . . . ?
C5B C1B C2B N2B -177.4(4) . . . . ?
N1B C1B C2B C3B 179.6(5) . . . . ?
C5B C1B C2B C3B -0.6(6) . . . . ?
C25B N2B C2B C1B -152.6(5) . . . . ?
Ga1B N2B C2B C1B -3.9(6) . . . . ?
C25B N2B C2B C3B 31.4(8) . . . . ?
Ga1B N2B C2B C3B -179.9(5) . . . . ?
C1B C2B C3B C12B 177.8(6) . . . . ?
N2B C2B C3B C12B -5.8(11) . . . . ?
C1B C2B C3B C4B 1.7(6) . . . . ?
N2B C2B C3B C4B 178.1(5) . . . . ?
C12B C3B C4B C9B 2.0(8) . . . . ?
C2B C3B C4B C9B 179.0(5) . . . . ?
C12B C3B C4B C5B -179.2(5) . . . . ?
C2B C3B C4B C5B -2.2(6) . . . . ?
C9B C4B C5B C6B 1.4(8) . . . . ?
C3B C4B C5B C6B -177.4(5) . . . . ?
C9B C4B C5B C1B -179.3(5) . . . . ?
C3B C4B C5B C1B 1.9(6) . . . . ?
C2B C1B C5B C6B 178.3(6) . . . . ?
N1B C1B C5B C6B -2.0(11) . . . . ?
C2B C1B C5B C4B -0.8(6) . . . . ?
N1B C1B C5B C4B 179.0(6) . . . . ?
C4B C5B C6B C7B -1.6(8) . . . . ?
C1B C5B C6B C7B 179.5(6) . . . . ?
C5B C6B C7B C8B 0.4(10) . . . . ?
C6B C7B C8B C9B 1.0(10) . . . . ?
C5B C4B C9B C10B -179.5(5) . . . . ?
C3B C4B C9B C10B -0.9(8) . . . . ?
C5B C4B C9B C8B 0.0(8) . . . . ?
C3B C4B C9B C8B 178.6(5) . . . . ?
C7B C8B C9B C4B -1.2(9) . . . . ?
C7B C8B C9B C10B 178.3(6) . . . . ?
C4B C9B C10B C11B 0.5(9) . . . . ?
C8B C9B C10B C11B -179.0(6) . . . . ?
C9B C10B C11B C12B -1.2(10) . . . . ?
C4B C3B C12B C11B -2.6(8) . . . . ?
C2B C3B C12B C11B -178.3(6) . . . . ?
C10B C11B C12B C3B 2.3(9) . . . . ?
C1B N1B C13B C18B 115.1(6) . . . . ?
Ga1B N1B C13B C18B -85.3(7) . . . . ?
C1B N1B C13B C14B -66.5(7) . . . . ?
Ga1B N1B C13B C14B 93.2(6) . . . . ?
C18B C13B C14B C15B 2.6(9) . . . . ?
N1B C13B C14B C15B -175.9(5) . . . . ?
C18B C13B C14B C19B -178.5(6) . . . . ?
N1B C13B C14B C19B 3.0(9) . . . . ?
C13B C14B C15B C16B 0.1(10) . . . . ?
C19B C14B C15B C16B -178.9(6) . . . . ?
C14B C15B C16B C17B -2.7(10) . . . . ?
C15B C16B C17B C18B 2.5(11) . . . . ?
C16B C17B C18B C13B 0.2(11) . . . . ?
C16B C17B C18B C22B -177.0(7) . . . . ?
C14B C13B C18B C17B -2.7(9) . . . . ?
N1B C13B C18B C17B 175.8(6) . . . . ?
C14B C13B C18B C22B 174.5(6) . . . . ?
N1B C13B C18B C22B -7.1(9) . . . . ?
C15B C14B C19B C20B 66.7(8) . . . . ?
C13B C14B C19B C20B -112.2(7) . . . . ?
C15B C14B C19B C21B -56.2(8) . . . . ?
C13B C14B C19B C21B 124.9(7) . . . . ?
C17B C18B C22B C23B -52.4(9) . . . . ?
C13B C18B C22B C23B 130.4(7) . . . . ?
C17B C18B C22B C24B 70.6(9) . . . . ?
C13B C18B C22B C24B -106.6(7) . . . . ?
C2B N2B C25B C26B 64.2(6) . . . . ?
Ga1B N2B C25B C26B -74.8(6) . . . . ?
C2B N2B C25B C30B -114.2(6) . . . . ?
Ga1B N2B C25B C30B 106.8(5) . . . . ?
C30B C25B C26B C27B 3.8(8) . . . . ?
N2B C25B C26B C27B -174.6(5) . . . . ?
C30B C25B C26B C31B -174.5(5) . . . . ?
N2B C25B C26B C31B 7.2(8) . . . . ?
C25B C26B C27B C28B -1.6(9) . . . . ?
C31B C26B C27B C28B 176.7(6) . . . . ?
C26B C27B C28B C29B -1.3(10) . . . . ?
C27B C28B C29B C30B 2.2(10) . . . . ?
C28B C29B C30B C25B -0.1(9) . . . . ?
C28B C29B C30B C34B 178.1(6) . . . . ?
C26B C25B C30B C29B -3.0(8) . . . . ?
N2B C25B C30B C29B 175.4(5) . . . . ?
C26B C25B C30B C34B 178.8(5) . . . . ?
N2B C25B C30B C34B -2.8(8) . . . . ?
C27B C26B C31B C32B -59.9(7) . . . . ?
C25B C26B C31B C32B 118.3(6) . . . . ?
C27B C26B C31B C33B 64.7(7) . . . . ?
C25B C26B C31B C33B -117.1(6) . . . . ?
C29B C30B C34B C36B -98.2(6) . . . . ?
C25B C30B C34B C36B 79.9(7) . . . . ?
C29B C30B C34B C35B 27.6(8) . . . . ?
C25B C30B C34B C35B -154.3(5) . . . . ?
Na1B O2B C37B O1B -27.3(7) . . . . ?
Na1B O2B C37B N3B 154.0(4) . . . . ?
Ga1B O1B C37B O2B -161.6(4) . . . . ?
Ga1B O1B C37B N3B 17.2(7) . . . . ?
Ga1B O1B C37B Na1B -179.0(3) . . . . ?
C44B N3B C37B O2B -148.3(6) . . . . ?
C38B N3B C37B O2B 14.8(8) . . . . ?
C44B N3B C37B O1B 33.0(8) . . . . ?
C38B N3B C37B O1B -164.0(5) . . . . ?
C44B N3B C37B Na1B -109.5(8) . . . . ?
C38B N3B C37B Na1B 53.6(10) . . . . ?
C37B N3B C38B C39B -72.3(6) . . . . ?
C44B N3B C38B C39B 92.5(6) . . . . ?
C37B N3B C38B C43B 57.0(6) . . . . ?
C44B N3B C38B C43B -138.2(5) . . . . ?
N3B C38B C39B C40B -173.1(5) . . . . ?
C43B C38B C39B C40B 57.4(7) . . . . ?
C38B C39B C40B C41B -54.7(8) . . . . ?
C39B C40B C41B C42B 54.3(8) . . . . ?
C40B C41B C42B C43B -55.4(8) . . . . ?
C41B C42B C43B C38B 56.1(8) . . . . ?
N3B C38B C43B C42B 171.3(5) . . . . ?
C39B C38B C43B C42B -57.9(7) . . . . ?
Na1B O3B C44B N4B 94.6(7) 2_835 . . . ?
Na1B O3B C44B N3B -89.9(6) 2_835 . . . ?
C45B N4B C44B O3B -1.2(8) . . . . ?
Ga1B N4B C44B O3B 174.0(4) . . . . ?
C45B N4B C44B N3B -176.6(4) . . . . ?
Ga1B N4B C44B N3B -1.5(7) . . . . ?
C37B N3B C44B O3B 142.7(5) . . . . ?
C38B N3B C44B O3B -20.8(7) . . . . ?
C37B N3B C44B N4B -41.6(8) . . . . ?
C38B N3B C44B N4B 154.9(5) . . . . ?
C44B N4B C45B C50B 149.7(5) . . . . ?
Ga1B N4B C45B C50B -25.2(6) . . . . ?
C44B N4B C45B C46B -86.1(6) . . . . ?
Ga1B N4B C45B C46B 99.1(5) . . . . ?
N4B C45B C46B C47B 177.1(4) . . . . ?
C50B C45B C46B C47B -58.5(6) . . . . ?
C45B C46B C47B C48B 56.9(6) . . . . ?
C46B C47B C48B C49B -54.4(7) . . . . ?
C47B C48B C49B C50B 53.9(7) . . . . ?
C48B C49B C50B C45B -55.1(7) . . . . ?
N4B C45B C50B C49B -178.6(4) . . . . ?
C46B C45B C50B C49B 57.0(6) . . . . ?
C51B O4B C52B C53B -179.3(7) . . . . ?
Na1B O4B C52B C53B -49.7(8) . . . . ?
C54B O5B C53B C52B 166.5(6) . . . . ?
Na1B O5B C53B C52B -40.2(8) . . . . ?
O4B C52B C53B O5B 61.5(9) . . . . ?
N2C Ga1C O1C C37C -176.3(4) . . . . ?
N3C Ga1C O1C C37C 48.3(4) . . . . ?
N1C Ga1C O1C C37C -72.0(5) . . . . ?
C13C N1C C1C C2C -171.5(5) . . . . ?
Ga1C N1C C1C C2C 2.9(6) . . . . ?
C13C N1C C1C C5C 5.3(9) . . . . ?
Ga1C N1C C1C C5C 179.7(5) . . . . ?
N1C C1C C2C N2C -0.1(8) . . . . ?
C5C C1C C2C N2C -177.6(5) . . . . ?
N1C C1C C2C C3C 178.9(5) . . . . ?
C5C C1C C2C C3C 1.4(6) . . . . ?
C25C N2C C2C C1C 141.5(5) . . . . ?
Ga1C N2C C2C C1C -2.8(6) . . . . ?
C25C N2C C2C C3C -37.2(9) . . . . ?
Ga1C N2C C2C C3C 178.4(5) . . . . ?
C1C C2C C3C C12C 178.2(7) . . . . ?
N2C C2C C3C C12C -2.9(12) . . . . ?
C1C C2C C3C C4C -1.1(6) . . . . ?
N2C C2C C3C C4C 177.8(6) . . . . ?
C12C C3C C4C C9C 1.8(9) . . . . ?
C2C C3C C4C C9C -178.7(6) . . . . ?
C12C C3C C4C C5C -179.2(5) . . . . ?
C2C C3C C4C C5C 0.3(6) . . . . ?
C9C C4C C5C C6C 0.1(9) . . . . ?
C3C C4C C5C C6C -178.9(5) . . . . ?
C9C C4C C5C C1C 179.5(6) . . . . ?
C3C C4C C5C C1C 0.5(6) . . . . ?
N1C C1C C5C C6C 1.0(12) . . . . ?
C2C C1C C5C C6C 178.0(7) . . . . ?
N1C C1C C5C C4C -178.2(6) . . . . ?
C2C C1C C5C C4C -1.2(6) . . . . ?
C4C C5C C6C C7C -0.1(9) . . . . ?
C1C C5C C6C C7C -179.3(6) . . . . ?
C5C C6C C7C C8C -0.1(9) . . . . ?
C6C C7C C8C C9C 0.4(10) . . . . ?
C5C C4C C9C C10C 180.0(6) . . . . ?
C3C C4C C9C C10C -1.2(9) . . . . ?
C5C C4C C9C C8C 0.1(9) . . . . ?
C3C C4C C9C C8C 179.0(6) . . . . ?
C7C C8C C9C C4C -0.4(9) . . . . ?
C7C C8C C9C C10C 179.8(6) . . . . ?
C4C C9C C10C C11C -0.7(9) . . . . ?
C8C C9C C10C C11C 179.1(6) . . . . ?
C9C C10C C11C C12C 1.9(10) . . . . ?
C4C C3C C12C C11C -0.6(9) . . . . ?
C2C C3C C12C C11C -179.9(7) . . . . ?
C10C C11C C12C C3C -1.2(10) . . . . ?
C1C N1C C13C C18C 90.5(7) . . . . ?
Ga1C N1C C13C C18C -82.1(7) . . . . ?
C1C N1C C13C C14C -89.1(7) . . . . ?
Ga1C N1C C13C C14C 98.3(6) . . . . ?
C18C C13C C14C C15C 3.8(9) . . . . ?
N1C C13C C14C C15C -176.5(5) . . . . ?
C18C C13C C14C C19C -178.0(6) . . . . ?
N1C C13C C14C C19C 1.7(9) . . . . ?
C13C C14C C15C C16C -1.9(10) . . . . ?
C19C C14C C15C C16C 179.9(6) . . . . ?
C14C C15C C16C C17C -0.6(10) . . . . ?
C15C C16C C17C C18C 1.2(10) . . . . ?
C16C C17C C18C C13C 0.7(9) . . . . ?
C16C C17C C18C C22C -177.4(6) . . . . ?
N1C C13C C18C C17C 177.1(5) . . . . ?
C14C C13C C18C C17C -3.3(8) . . . . ?
N1C C13C C18C C22C -4.8(8) . . . . ?
C14C C13C C18C C22C 174.8(5) . . . . ?
C15C C14C C19C C20C 67.2(8) . . . . ?
C13C C14C C19C C20C -111.0(7) . . . . ?
C15C C14C C19C C21C -56.8(8) . . . . ?
C13C C14C C19C C21C 125.1(7) . . . . ?
C17C C18C C22C C23C -50.9(8) . . . . ?
C13C C18C C22C C23C 131.0(6) . . . . ?
C17C C18C C22C C24C 72.9(7) . . . . ?
C13C C18C C22C C24C -105.3(7) . . . . ?
C2C N2C C25C C26C 127.5(6) . . . . ?
Ga1C N2C C25C C26C -96.2(6) . . . . ?
C2C N2C C25C C30C -49.6(7) . . . . ?
Ga1C N2C C25C C30C 86.7(6) . . . . ?
C30C C25C C26C C27C 1.0(10) . . . . ?
N2C C25C C26C C27C -176.2(6) . . . . ?
C30C C25C C26C C31C 179.6(6) . . . . ?
N2C C25C C26C C31C 2.4(9) . . . . ?
C25C C26C C27C C28C 0.7(11) . . . . ?
C31C C26C C27C C28C -177.8(7) . . . . ?
C26C C27C C28C C29C -1.2(12) . . . . ?
C27C C28C C29C C30C 0.1(11) . . . . ?
C28C C29C C30C C25C 1.6(10) . . . . ?
C28C C29C C30C C34C -173.5(6) . . . . ?
C26C C25C C30C C29C -2.1(9) . . . . ?
N2C C25C C30C C29C 175.0(5) . . . . ?
C26C C25C C30C C34C 172.7(6) . . . . ?
N2C C25C C30C C34C -10.1(9) . . . . ?
C27C C26C C31C C33C 95.9(8) . . . . ?
C25C C26C C31C C33C -82.6(8) . . . . ?
C27C C26C C31C C32C -30.0(10) . . . . ?
C25C C26C C31C C32C 151.5(7) . . . . ?
C29C C30C C34C C36C -59.3(8) . . . . ?
C25C C30C C34C C36C 125.8(7) . . . . ?
C29C C30C C34C C35C 65.2(7) . . . . ?
C25C C30C C34C C35C -109.6(6) . . . . ?
Na1C O2C C37C O1C 52.6(9) 2_956 . . . ?
Na1C O2C C37C N4C -128.8(6) 2_956 . . . ?
Ga1C O1C C37C O2C 163.4(4) . . . . ?
Ga1C O1C C37C N4C -15.1(7) . . . . ?
C44C N4C C37C O2C 143.1(6) . . . . ?
C38C N4C C37C O2C -21.4(8) . . . . ?
C44C N4C C37C O1C -38.3(8) . . . . ?
C38C N4C C37C O1C 157.2(5) . . . . ?
C37C N4C C38C C39C 92.2(6) . . . . ?
C44C N4C C38C C39C -73.0(6) . . . . ?
C37C N4C C38C C43C -138.7(5) . . . . ?
C44C N4C C38C C43C 56.2(7) . . . . ?
N4C C38C C39C C40C -173.6(5) . . . . ?
C43C C38C C39C C40C 58.4(6) . . . . ?
C38C C39C C40C C41C -55.5(7) . . . . ?
C39C C40C C41C C42C 56.2(8) . . . . ?
C40C C41C C42C C43C -56.6(8) . . . . ?
C41C C42C C43C C38C 56.9(7) . . . . ?
N4C C38C C43C C42C 169.9(5) . . . . ?
C39C C38C C43C C42C -59.4(7) . . . . ?
Na1C O3C C44C N3C -86.0(11) . . . . ?
Na1C O3C C44C N4C 96.9(10) . . . . ?
C45C N3C C44C O3C 5.0(8) . . . . ?
Ga1C N3C C44C O3C -167.3(5) . . . . ?
C45C N3C C44C N4C -177.9(5) . . . . ?
Ga1C N3C C44C N4C 9.8(7) . . . . ?
C37C N4C C44C O3C -142.0(6) . . . . ?
C38C N4C C44C O3C 22.1(8) . . . . ?
C37C N4C C44C N3C 40.7(8) . . . . ?
C38C N4C C44C N3C -155.2(5) . . . . ?
C44C N3C C45C C46C 82.2(7) . . . . ?
Ga1C N3C C45C C46C -106.4(6) . . . . ?
C44C N3C C45C C50C -154.1(5) . . . . ?
Ga1C N3C C45C C50C 17.3(7) . . . . ?
N3C C45C C46C C47C -179.7(6) . . . . ?
C50C C45C C46C C47C 56.5(8) . . . . ?
C45C C46C C47C C48C -54.4(10) . . . . ?
C46C C47C C48C C49C 55.4(10) . . . . ?
C47C C48C C49C C50C -56.9(9) . . . . ?
N3C C45C C50C C49C 177.7(5) . . . . ?
C46C C45C C50C C49C -58.2(7) . . . . ?
C48C C49C C50C C45C 57.9(8) . . . . ?
C53C O4C C52C C51C -173(2) . . . . ?
Na1C O4C C52C C51C 38(4) . . . . ?
C53Q O4C C52Q C51Q -146(3) . . . . ?
Na1C O4C C52Q C51Q 128(3) . . . . ?
C52C O4C C53C C54C -103(2) . . . . ?
Na1C O4C C53C C54C 52.9(12) . . . . ?
C52Q O4C C53Q C54Q 102(5) . . . . ?
Na1C O4C C53Q C54Q -146(5) . . . . ?
C55C O5C C56C C57C -167.6(7) . . . . ?
Na1C O5C C56C C57C 57.1(7) . . . . ?
C58C O6C C57C C56C -175.5(7) . . . . ?
Na1C O6C C57C C56C 30.8(8) . . . . ?
O5C C56C C57C O6C -58.9(8) . . . . ?
C3S O1S C1S C2S 171(3) . . . . ?
C1S O1S C3S C4S 177(3) . . . . ?
C7S O2S C5S C6S 179.8(12) . . . . ?
C5S O2S C7S C8S -175.7(12) . . . . ?
C11S O3S C9S C10S -160(3) . . . . ?
C9S O3S C11S C12S -126(5) . . . . ?
C11W O3W C9W C10W 154(8) . . . . ?
C9W O3W C11W C12W 165(7) . . . . ?
