#------------------------------------------------------------------------------
#$Date: 2022-02-16 02:04:42 +0200 (Wed, 16 Feb 2022) $
#$Revision: 272984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709528.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_7709528
loop_
_publ_author_name
'Dodonov, Vladimir Alekseevich'
'Kushnerova, Olga A.'
'Rumyantcev, Roman V.'
'Novikov, Alexander S.'
'Osmanov, Vladimir K.'
'Fedushkin, Igor Leonidovich'
_publ_section_title
;
 Cycloaddition of isoselenocyanates to sodium and magnesium metallacycles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04366H
_journal_year                    2022
_chemical_formula_sum            'C104 H160 Ga2 N4 Na2 O16 Se2'
_chemical_formula_weight         2065.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-11 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.3488(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7954(7)
_cell_length_b                   29.6704(15)
_cell_length_c                   15.7466(8)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.21
_cell_volume                     5488.6(5)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            89307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_correction_T_min  0.4910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         14771
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+5.9774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11595
_reflns_number_total             14771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04366h3.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709528
_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   0.558
_shelx_estimated_absorpt_t_max   0.792
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.03564(2) 0.54926(2) 0.50410(2) 0.01339(6) Uani 1 1 d . . . . .
Se1 Se 0.14102(2) 0.48673(2) 0.58616(2) 0.02042(6) Uani 1 1 d . . . . .
Na1 Na 0.58953(7) 0.69012(3) 0.19824(7) 0.02286(19) Uani 1 1 d . . . . .
O1 O 0.7251(5) 0.7501(2) 0.2321(3) 0.0326(10) Uani 0.578(5) 1 d D . P A 1
O2 O 0.6985(7) 0.68363(18) 0.1036(5) 0.0335(10) Uani 0.578(5) 1 d D . P A 1
C37 C 0.7653(8) 0.7732(3) 0.3173(4) 0.0561(18) Uani 0.578(5) 1 d D . P A 1
H37A H 0.801220 0.801527 0.311346 0.084 Uiso 0.578(5) 1 calc R U P A 1
H37B H 0.821152 0.754440 0.365051 0.084 Uiso 0.578(5) 1 calc R U P A 1
H37C H 0.701366 0.779743 0.334816 0.084 Uiso 0.578(5) 1 calc R U P A 1
C38 C 0.8143(5) 0.7415(3) 0.2026(5) 0.0370(15) Uani 0.578(5) 1 d D . P A 1
H38A H 0.869064 0.719891 0.245078 0.044 Uiso 0.578(5) 1 calc R U P A 1
H38B H 0.855370 0.769850 0.202905 0.044 Uiso 0.578(5) 1 calc R U P A 1
C39 C 0.7634(5) 0.7221(2) 0.1050(4) 0.0430(13) Uani 0.578(5) 1 d D . P A 1
H39A H 0.714478 0.744928 0.061586 0.052 Uiso 0.578(5) 1 calc R U P A 1
H39B H 0.825129 0.713934 0.084980 0.052 Uiso 0.578(5) 1 calc R U P A 1
C40 C 0.6613(8) 0.6608(2) 0.0180(5) 0.0534(15) Uani 0.578(5) 1 d D . P A 1
H40A H 0.727436 0.650339 0.006874 0.080 Uiso 0.578(5) 1 calc R U P A 1
H40B H 0.615926 0.681289 -0.031738 0.080 Uiso 0.578(5) 1 calc R U P A 1
H40C H 0.614626 0.634823 0.019440 0.080 Uiso 0.578(5) 1 calc R U P A 1
O1' O 0.7274(8) 0.7497(3) 0.2681(4) 0.0326(10) Uani 0.422(5) 1 d D . P A 2
O2' O 0.7038(10) 0.6979(2) 0.1177(7) 0.0335(10) Uani 0.422(5) 1 d D . P A 2
C37' C 0.7790(11) 0.7620(4) 0.3623(6) 0.0561(18) Uani 0.422(5) 1 d D . P A 2
H37D H 0.807247 0.792984 0.367495 0.084 Uiso 0.422(5) 1 calc R U P A 2
H37E H 0.842582 0.741575 0.394704 0.084 Uiso 0.422(5) 1 calc R U P A 2
H37F H 0.722816 0.759908 0.390073 0.084 Uiso 0.422(5) 1 calc R U P A 2
C38' C 0.8053(8) 0.7537(4) 0.2253(6) 0.0370(15) Uani 0.422(5) 1 d D . P A 2
H38C H 0.870553 0.733209 0.255657 0.044 Uiso 0.422(5) 1 calc R U P A 2
H38D H 0.834704 0.784973 0.232151 0.044 Uiso 0.422(5) 1 calc R U P A 2
C39' C 0.7463(8) 0.7419(3) 0.1223(6) 0.0430(13) Uani 0.422(5) 1 d D . P A 2
H39C H 0.683513 0.763236 0.090450 0.052 Uiso 0.422(5) 1 calc R U P A 2
H39D H 0.801272 0.743267 0.092382 0.052 Uiso 0.422(5) 1 calc R U P A 2
C40' C 0.6728(11) 0.6807(4) 0.0276(7) 0.0534(15) Uani 0.422(5) 1 d D . P A 2
H40D H 0.739601 0.680242 0.011848 0.080 Uiso 0.422(5) 1 calc R U P A 2
H40E H 0.613717 0.699820 -0.016526 0.080 Uiso 0.422(5) 1 calc R U P A 2
H40F H 0.643427 0.649932 0.024682 0.080 Uiso 0.422(5) 1 calc R U P A 2
O3 O 0.49806(15) 0.62135(6) 0.13821(13) 0.0324(4) Uani 1 1 d . . . . .
O4 O 0.69550(15) 0.63423(6) 0.29704(13) 0.0367(5) Uani 1 1 d . . . . .
O5 O 0.43094(16) 0.73093(6) 0.09831(16) 0.0475(6) Uani 1 1 d . . . . .
O6 O 0.46748(17) 0.70441(8) 0.27572(16) 0.0515(6) Uani 1 1 d . . . . .
N1 N 0.09876(15) 0.58690(6) 0.43581(14) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.02910(15) 0.60277(5) 0.57309(12) 0.0159(3) Uani 1 1 d . . . . .
C1 C 0.10023(17) 0.63072(7) 0.46540(16) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.06471(17) 0.63897(7) 0.53610(15) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.05960(19) 0.68770(7) 0.54827(15) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.09190(18) 0.70751(7) 0.48003(15) 0.0189(4) Uani 1 1 d . . . . .
C5 C 0.11717(17) 0.67373(7) 0.42682(16) 0.0179(4) Uani 1 1 d . . . . .
C6 C 0.14748(19) 0.68751(8) 0.35640(18) 0.0246(5) Uani 1 1 d . . . . .
H6A H 0.166043 0.666160 0.319611 0.029 Uiso 1 1 calc R U . . .
C7 C 0.15038(19) 0.73481(8) 0.33987(18) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.170435 0.744357 0.290726 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1258(2) 0.76681(8) 0.39115(18) 0.0269(5) Uani 1 1 d . . . . .
H8A H 0.128736 0.797854 0.377474 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0956(2) 0.75354(7) 0.46541(16) 0.0239(5) Uani 1 1 d . . . . .
C10 C 0.0670(3) 0.78221(8) 0.52587(18) 0.0355(6) Uani 1 1 d . . . . .
H10A H 0.068007 0.814019 0.519294 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0384(3) 0.76388(8) 0.59286(18) 0.0397(7) Uani 1 1 d . . . . .
H11A H 0.020892 0.783535 0.632999 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0336(2) 0.71623(8) 0.60562(17) 0.0311(6) Uani 1 1 d . . . . .
H12A H 0.012730 0.704617 0.652928 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1697(2) 0.57332(7) 0.38994(18) 0.0243(5) Uani 1 1 d . . . . .
C14 C 0.2884(2) 0.56880(7) 0.4402(2) 0.0288(6) Uani 1 1 d . . . . .
C15 C 0.3554(2) 0.55578(9) 0.3929(2) 0.0357(6) Uani 1 1 d . . . . .
H15A H 0.435454 0.553366 0.425737 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3083(3) 0.54638(10) 0.3001(2) 0.0424(7) Uani 1 1 d . . . . .
H16A H 0.355630 0.537702 0.269169 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1921(3) 0.54955(10) 0.2516(2) 0.0406(7) Uani 1 1 d . . . . .
H17A H 0.159768 0.542696 0.187449 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1212(2) 0.56268(8) 0.29555(19) 0.0309(6) Uani 1 1 d . . . . .
C19 C 0.3433(2) 0.57747(8) 0.5430(2) 0.0322(6) Uani 1 1 d . . . . .
H19A H 0.280640 0.579269 0.565721 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4233(2) 0.53968(8) 0.5971(2) 0.0332(6) Uani 1 1 d . . . . .
H20A H 0.381612 0.511067 0.584707 0.050 Uiso 1 1 calc R U . . .
H20B H 0.452336 0.546336 0.663415 0.050 Uiso 1 1 calc R U . . .
H20C H 0.487063 0.537428 0.577770 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4045(3) 0.62292(9) 0.5634(3) 0.0534(9) Uani 1 1 d . . . . .
H21A H 0.351680 0.646627 0.528358 0.080 Uiso 1 1 calc R U . . .
H21B H 0.469365 0.621862 0.545215 0.080 Uiso 1 1 calc R U . . .
H21C H 0.431702 0.629413 0.629712 0.080 Uiso 1 1 calc R U . . .
C22 C -0.0069(2) 0.56510(9) 0.2402(2) 0.0343(6) Uani 1 1 d . . . . .
H22A H -0.042880 0.572961 0.284203 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0548(3) 0.51984(11) 0.1970(2) 0.0455(7) Uani 1 1 d . . . . .
H23A H -0.033502 0.496681 0.245267 0.068 Uiso 1 1 calc R U . . .
H23B H -0.023818 0.511887 0.151146 0.068 Uiso 1 1 calc R U . . .
H23C H -0.137927 0.521790 0.166680 0.068 Uiso 1 1 calc R U . . .
C24 C -0.0387(3) 0.60226(11) 0.1663(2) 0.0487(8) Uani 1 1 d . . . . .
H24A H -0.010392 0.631351 0.195970 0.073 Uiso 1 1 calc R U . . .
H24B H -0.121634 0.603596 0.133568 0.073 Uiso 1 1 calc R U . . .
H24C H -0.004251 0.595546 0.122078 0.073 Uiso 1 1 calc R U . . .
C25 C 0.01978(18) 0.60602(6) 0.65963(15) 0.0159(4) Uani 1 1 d . . . . .
C26 C 0.11714(18) 0.60940(7) 0.74275(15) 0.0181(4) Uani 1 1 d . . . . .
C27 C 0.1038(2) 0.61215(8) 0.82588(16) 0.0228(5) Uani 1 1 d . . . . .
H27A H 0.169412 0.614735 0.881958 0.027 Uiso 1 1 calc R U . . .
C28 C -0.0029(2) 0.61120(8) 0.82904(17) 0.0260(5) Uani 1 1 d . . . . .
H28A H -0.010402 0.613247 0.886555 0.031 Uiso 1 1 calc R U . . .
C29 C -0.0975(2) 0.60728(8) 0.74789(18) 0.0262(5) Uani 1 1 d . . . . .
H29A H -0.170689 0.606560 0.750013 0.031 Uiso 1 1 calc R U . . .
C30 C -0.08906(19) 0.60434(7) 0.66280(16) 0.0213(5) Uani 1 1 d . . . . .
C31 C 0.23611(18) 0.60939(8) 0.74404(16) 0.0217(4) Uani 1 1 d . . . . .
H31A H 0.228891 0.606458 0.678676 0.026 Uiso 1 1 calc R U . . .
C32 C 0.3054(2) 0.56919(9) 0.79828(19) 0.0315(6) Uani 1 1 d . . . . .
H32A H 0.264810 0.541179 0.772064 0.047 Uiso 1 1 calc R U . . .
H32B H 0.315757 0.571661 0.863206 0.047 Uiso 1 1 calc R U . . .
H32C H 0.379903 0.568948 0.794352 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2978(2) 0.65362(9) 0.7823(2) 0.0348(6) Uani 1 1 d . . . . .
H33A H 0.253141 0.678827 0.745394 0.052 Uiso 1 1 calc R U . . .
H33B H 0.372857 0.653201 0.779429 0.052 Uiso 1 1 calc R U . . .
H33C H 0.306847 0.657221 0.846749 0.052 Uiso 1 1 calc R U . . .
C34 C -0.1959(2) 0.60100(10) 0.57499(19) 0.0352(6) Uani 1 1 d . . . . .
H34A H -0.171901 0.593287 0.523527 0.042 Uiso 1 1 calc R U . . .
C35 C -0.2756(2) 0.56360(14) 0.5799(2) 0.0585(11) Uani 1 1 d . . . . .
H35A H -0.233798 0.535041 0.595774 0.088 Uiso 1 1 calc R U . . .
H35B H -0.339540 0.560706 0.519687 0.088 Uiso 1 1 calc R U . . .
H35C H -0.304420 0.571100 0.627220 0.088 Uiso 1 1 calc R U . . .
C36 C -0.2558(3) 0.64656(14) 0.5522(2) 0.0655(12) Uani 1 1 d . . . . .
H36A H -0.203549 0.669268 0.546200 0.098 Uiso 1 1 calc R U . . .
H36B H -0.279444 0.655331 0.601965 0.098 Uiso 1 1 calc R U . . .
H36C H -0.322932 0.644351 0.493895 0.098 Uiso 1 1 calc R U . . .
C41 C 0.3789(2) 0.61542(10) 0.0883(2) 0.0403(7) Uani 1 1 d . . . . .
H41A H 0.365056 0.587851 0.051103 0.060 Uiso 1 1 calc R U . . .
H41B H 0.347725 0.641340 0.047445 0.060 Uiso 1 1 calc R U . . .
H41C H 0.341697 0.612965 0.131817 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5462(3) 0.58631(10) 0.2030(3) 0.0585(10) Uani 1 1 d . . . . .
H42A H 0.527900 0.556660 0.171653 0.070 Uiso 1 1 calc R U . . .
H42B H 0.515242 0.587104 0.251417 0.070 Uiso 1 1 calc R U . . .
C43 C 0.6724(3) 0.59322(10) 0.2453(3) 0.0665(12) Uani 1 1 d . . . . .
H43A H 0.709842 0.567629 0.286438 0.080 Uiso 1 1 calc R U . . .
H43B H 0.702367 0.595019 0.196250 0.080 Uiso 1 1 calc R U . . .
C44 C 0.8156(2) 0.64136(10) 0.3453(2) 0.0409(7) Uani 1 1 d . . . . .
H44A H 0.849471 0.615476 0.385436 0.061 Uiso 1 1 calc R U . . .
H44B H 0.828691 0.668736 0.382919 0.061 Uiso 1 1 calc R U . . .
H44C H 0.850603 0.644742 0.300436 0.061 Uiso 1 1 calc R U . . .
C45 C 0.4391(3) 0.75622(12) 0.0253(3) 0.0686(12) Uani 1 1 d . . . . .
H45A H 0.364899 0.769565 -0.011795 0.103 Uiso 1 1 calc R U . . .
H45B H 0.462619 0.736440 -0.013762 0.103 Uiso 1 1 calc R U . . .
H45C H 0.495561 0.780237 0.050833 0.103 Uiso 1 1 calc R U . . .
C46 C 0.3888(3) 0.75693(10) 0.1535(3) 0.0654(12) Uani 1 1 d . . . . .
H46A H 0.318246 0.772799 0.113761 0.078 Uiso 1 1 calc R U . . .
H46B H 0.445834 0.779735 0.189071 0.078 Uiso 1 1 calc R U . . .
C47 C 0.3649(3) 0.72601(11) 0.2176(3) 0.0643(12) Uani 1 1 d . . . . .
H47A H 0.333078 0.743204 0.255739 0.077 Uiso 1 1 calc R U . . .
H47B H 0.308196 0.703149 0.181839 0.077 Uiso 1 1 calc R U . . .
C48 C 0.4464(3) 0.67100(19) 0.3324(2) 0.0812(15) Uani 1 1 d . . . . .
H48A H 0.421329 0.685702 0.376842 0.122 Uiso 1 1 calc R U . . .
H48B H 0.516530 0.654052 0.365932 0.122 Uiso 1 1 calc R U . . .
H48C H 0.387046 0.650347 0.293436 0.122 Uiso 1 1 calc R U . . .
O1S O 0.2404(3) 0.51494(11) 0.0797(2) 0.0329(7) Uani 0.5 1 d D . P B -1
O2S O 0.2903(5) 0.3999(2) 0.1481(5) 0.0655(15) Uani 0.5 1 d D . P B -1
C1S C 0.1519(4) 0.54016(18) 0.0134(3) 0.0344(10) Uani 0.5 1 d D . P B -1
H1SA H 0.164357 0.572317 0.028126 0.052 Uiso 0.5 1 calc R U P B -1
H1SB H 0.078735 0.531009 0.014354 0.052 Uiso 0.5 1 calc R U P B -1
H1SC H 0.151085 0.534635 -0.048186 0.052 Uiso 0.5 1 calc R U P B -1
C2S C 0.2167(4) 0.46848(14) 0.0728(3) 0.0352(10) Uani 0.5 1 d D . P B -1
H2SA H 0.213927 0.456605 0.013228 0.042 Uiso 0.5 1 calc R U P B -1
H2SB H 0.142311 0.462745 0.076378 0.042 Uiso 0.5 1 calc R U P B -1
C3S C 0.3121(4) 0.44570(17) 0.1534(3) 0.0355(10) Uani 0.5 1 d D . P B -1
H3SA H 0.386365 0.451557 0.149765 0.043 Uiso 0.5 1 calc R U P B -1
H3SB H 0.314882 0.457754 0.212908 0.043 Uiso 0.5 1 calc R U P B -1
C4S C 0.3777(5) 0.3748(2) 0.2147(4) 0.0384(11) Uani 0.5 1 d D . P B -1
H4SA H 0.359358 0.342649 0.205798 0.058 Uiso 0.5 1 calc R U P B -1
H4SB H 0.385153 0.383895 0.276703 0.058 Uiso 0.5 1 calc R U P B -1
H4SC H 0.449615 0.380482 0.208162 0.058 Uiso 0.5 1 calc R U P B -1
O1Q O 0.4883(4) 0.5035(2) 0.0692(4) 0.0329(7) Uani 0.344(3) 1 d D . P C -2
O2Q O 0.3847(6) 0.4288(3) 0.1249(5) 0.0655(15) Uani 0.344(3) 1 d D . P C -2
C1Q C 0.5649(6) 0.5183(3) 0.0312(6) 0.0344(10) Uani 0.344(3) 1 d D . P C -2
H1QA H 0.625509 0.536065 0.077362 0.052 Uiso 0.344(3) 1 calc R U P C -2
H1QB H 0.524335 0.537059 -0.023251 0.052 Uiso 0.344(3) 1 calc R U P C -2
H1QC H 0.598132 0.492210 0.013018 0.052 Uiso 0.344(3) 1 calc R U P C -2
C2Q C 0.4085(7) 0.4733(3) 0.0091(4) 0.0352(10) Uani 0.344(3) 1 d D . P C -2
H2QA H 0.447656 0.446453 -0.001411 0.042 Uiso 0.344(3) 1 calc R U P C -2
H2QB H 0.365769 0.487987 -0.051335 0.042 Uiso 0.344(3) 1 calc R U P C -2
C3Q C 0.3273(5) 0.4596(3) 0.0542(5) 0.0355(10) Uani 0.344(3) 1 d D . P C -2
H3QA H 0.304369 0.486448 0.080108 0.043 Uiso 0.344(3) 1 calc R U P C -2
H3QB H 0.257980 0.445583 0.007869 0.043 Uiso 0.344(3) 1 calc R U P C -2
C4Q C 0.3025(9) 0.4010(3) 0.1366(9) 0.0384(11) Uani 0.344(3) 1 d D . P C -2
H4QA H 0.333392 0.370490 0.153152 0.058 Uiso 0.344(3) 1 calc R U P C -2
H4QB H 0.234415 0.399914 0.078821 0.058 Uiso 0.344(3) 1 calc R U P C -2
H4QC H 0.282481 0.413124 0.186080 0.058 Uiso 0.344(3) 1 calc R U P C -2
O1Z O 0.4763(11) 0.5145(4) 0.0425(10) 0.0329(7) Uani 0.156(3) 1 d D . P C -3
O2Z O 0.2955(12) 0.4238(4) 0.0509(10) 0.0655(15) Uani 0.156(3) 1 d D . P C -3
C1Z C 0.5544(15) 0.5199(6) 0.0005(14) 0.0344(10) Uani 0.156(3) 1 d D . P C -3
H1ZA H 0.598732 0.547440 0.023695 0.052 Uiso 0.156(3) 1 calc R U P C -3
H1ZB H 0.512868 0.522080 -0.066742 0.052 Uiso 0.156(3) 1 calc R U P C -3
H1ZC H 0.605750 0.493880 0.015167 0.052 Uiso 0.156(3) 1 calc R U P C -3
C2Z C 0.4265(18) 0.4715(5) 0.0234(14) 0.0352(10) Uani 0.156(3) 1 d D . P C -3
H2ZA H 0.486602 0.448168 0.039441 0.042 Uiso 0.156(3) 1 calc R U P C -3
H2ZB H 0.377861 0.468882 -0.043378 0.042 Uiso 0.156(3) 1 calc R U P C -3
C3Z C 0.3560(15) 0.4646(5) 0.0794(12) 0.0355(10) Uani 0.156(3) 1 d D . P C -3
H3ZA H 0.405844 0.463258 0.146091 0.043 Uiso 0.156(3) 1 calc R U P C -3
H3ZB H 0.302221 0.490039 0.069350 0.043 Uiso 0.156(3) 1 calc R U P C -3
C4Z C 0.2233(13) 0.4199(6) 0.0984(12) 0.0384(11) Uani 0.156(3) 1 d D . P C -3
H4ZA H 0.207316 0.387954 0.104021 0.058 Uiso 0.156(3) 1 calc R U P C -3
H4ZB H 0.151772 0.435796 0.064102 0.058 Uiso 0.156(3) 1 calc R U P C -3
H4ZC H 0.260360 0.433087 0.160227 0.058 Uiso 0.156(3) 1 calc R U P C -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ga1 N2 87.65(7) . . ?
N1 Ga1 Se1 119.02(5) . . ?
N2 Ga1 Se1 118.60(5) . . ?
N1 Ga1 Se1 115.57(6) . 3_566 ?
N2 Ga1 Se1 117.18(5) . 3_566 ?
Se1 Ga1 Se1 100.079(11) . 3_566 ?
Ga1 Se1 Ga1 79.922(10) . 3_566 ?
O2' Na1 O4 96.4(3) . . ?
O2' Na1 O5 98.5(3) . . ?
O4 Na1 O5 160.20(8) . . ?
O2' Na1 O3 100.90(16) . . ?
O4 Na1 O3 73.39(7) . . ?
O5 Na1 O3 91.02(7) . . ?
O2' Na1 O6 163.8(2) . . ?
O4 Na1 O6 96.45(9) . . ?
O5 Na1 O6 71.48(9) . . ?
O3 Na1 O6 92.15(8) . . ?
O4 Na1 O1 101.75(16) . . ?
O5 Na1 O1 97.08(16) . . ?
O3 Na1 O1 159.16(14) . . ?
O6 Na1 O1 108.62(14) . . ?
O4 Na1 O2 91.7(2) . . ?
O5 Na1 O2 100.6(2) . . ?
O3 Na1 O2 89.99(12) . . ?
O6 Na1 O2 171.8(2) . . ?
O1 Na1 O2 69.68(14) . . ?
O2' Na1 O1' 70.7(2) . . ?
O4 Na1 O1' 95.2(2) . . ?
O5 Na1 O1' 102.0(2) . . ?
O3 Na1 O1' 165.3(2) . . ?
O6 Na1 O1' 98.35(19) . . ?
C37 O1 C38 111.3(6) . . ?
C37 O1 Na1 122.2(4) . . ?
C38 O1 Na1 113.6(4) . . ?
C39 O2 C40 112.3(5) . . ?
C39 O2 Na1 114.0(3) . . ?
C40 O2 Na1 124.6(5) . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 108.7(4) . . ?
O1 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
O1 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O2 C39 C38 109.7(5) . . ?
O2 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
O2 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37' O1' C38' 110.8(8) . . ?
C37' O1' Na1 128.0(6) . . ?
C38' O1' Na1 111.6(6) . . ?
C39' O2' C40' 109.7(7) . . ?
C39' O2' Na1 112.6(5) . . ?
C40' O2' Na1 122.2(8) . . ?
O1' C37' H37D 109.5 . . ?
O1' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
O1' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
O1' C38' C39' 109.9(7) . . ?
O1' C38' H38C 109.7 . . ?
C39' C38' H38C 109.7 . . ?
O1' C38' H38D 109.7 . . ?
C39' C38' H38D 109.7 . . ?
H38C C38' H38D 108.2 . . ?
O2' C39' C38' 106.6(8) . . ?
O2' C39' H39C 110.4 . . ?
C38' C39' H39C 110.4 . . ?
O2' C39' H39D 110.4 . . ?
C38' C39' H39D 110.4 . . ?
H39C C39' H39D 108.6 . . ?
O2' C40' H40D 109.5 . . ?
O2' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
O2' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C42 O3 C41 111.9(2) . . ?
C42 O3 Na1 110.00(16) . . ?
C41 O3 Na1 125.61(16) . . ?
C43 O4 C44 111.3(2) . . ?
C43 O4 Na1 107.08(16) . . ?
C44 O4 Na1 118.06(15) . . ?
C45 O5 C46 112.3(3) . . ?
C45 O5 Na1 119.7(2) . . ?
C46 O5 Na1 107.9(2) . . ?
C47 O6 C48 111.1(3) . . ?
C47 O6 Na1 112.2(2) . . ?
C48 O6 Na1 121.5(2) . . ?
C1 N1 C13 120.80(17) . . ?
C1 N1 Ga1 108.02(14) . . ?
C13 N1 Ga1 127.51(14) . . ?
C2 N2 C25 121.31(17) . . ?
C2 N2 Ga1 107.74(14) . . ?
C25 N2 Ga1 129.15(13) . . ?
N1 C1 C2 118.34(18) . . ?
N1 C1 C5 131.7(2) . . ?
C2 C1 C5 109.25(18) . . ?
N2 C2 C1 118.09(18) . . ?
N2 C2 C3 132.3(2) . . ?
C1 C2 C3 109.07(18) . . ?
C12 C3 C4 117.5(2) . . ?
C12 C3 C2 137.0(2) . . ?
C4 C3 C2 105.54(19) . . ?
C9 C4 C3 124.8(2) . . ?
C9 C4 C5 124.4(2) . . ?
C3 C4 C5 110.82(18) . . ?
C6 C5 C4 117.90(19) . . ?
C6 C5 C1 136.8(2) . . ?
C4 C5 C1 105.30(19) . . ?
C5 C6 C7 118.3(2) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C8 C7 C6 123.2(2) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C4 C9 C8 116.5(2) . . ?
C4 C9 C10 116.2(2) . . ?
C8 C9 C10 127.4(2) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 122.9(2) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C3 C12 C11 118.8(2) . . ?
C3 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 N1 119.9(2) . . ?
C14 C13 N1 120.1(2) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C19 119.8(2) . . ?
C13 C14 C19 121.6(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C13 C18 C17 119.1(3) . . ?
C13 C18 C22 121.4(2) . . ?
C17 C18 C22 119.5(3) . . ?
C14 C19 C21 110.9(3) . . ?
C14 C19 C20 113.3(2) . . ?
C21 C19 C20 110.8(2) . . ?
C14 C19 H19A 107.1 . . ?
C21 C19 H19A 107.1 . . ?
C20 C19 H19A 107.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 111.5(2) . . ?
C18 C22 C24 111.7(2) . . ?
C23 C22 C24 110.8(3) . . ?
C18 C22 H22A 107.5 . . ?
C23 C22 H22A 107.5 . . ?
C24 C22 H22A 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.4(2) . . ?
C26 C25 N2 121.19(19) . . ?
C30 C25 N2 119.39(19) . . ?
C27 C26 C25 119.1(2) . . ?
C27 C26 C31 119.1(2) . . ?
C25 C26 C31 121.79(19) . . ?
C26 C27 C28 121.6(2) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 121.7(2) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 119.1(2) . . ?
C29 C30 C34 119.9(2) . . ?
C25 C30 C34 121.0(2) . . ?
C26 C31 C33 111.37(19) . . ?
C26 C31 C32 111.38(19) . . ?
C33 C31 C32 110.8(2) . . ?
C26 C31 H31A 107.7 . . ?
C33 C31 H31A 107.7 . . ?
C32 C31 H31A 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 110.1(2) . . ?
C30 C34 C35 112.4(3) . . ?
C36 C34 C35 111.8(3) . . ?
C30 C34 H34A 107.4 . . ?
C36 C34 H34A 107.4 . . ?
C35 C34 H34A 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C42 C43 107.8(3) . . ?
O3 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
O3 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O4 C43 C42 108.3(3) . . ?
O4 C43 H43A 110.0 . . ?
C42 C43 H43A 110.0 . . ?
O4 C43 H43B 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O4 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 C47 108.2(2) . . ?
O5 C46 H46A 110.1 . . ?
C47 C46 H46A 110.1 . . ?
O5 C46 H46B 110.1 . . ?
C47 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
O6 C47 C46 109.3(3) . . ?
O6 C47 H47A 109.8 . . ?
C46 C47 H47A 109.8 . . ?
O6 C47 H47B 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C2S O1S C1S 112.1(4) . . ?
C3S O2S C4S 113.1(6) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 107.0(4) . . ?
O1S C2S H2SA 110.3 . . ?
C3S C2S H2SA 110.3 . . ?
O1S C2S H2SB 110.3 . . ?
C3S C2S H2SB 110.3 . . ?
H2SA C2S H2SB 108.6 . . ?
O2S C3S C2S 108.0(4) . . ?
O2S C3S H3SA 110.1 . . ?
C2S C3S H3SA 110.1 . . ?
O2S C3S H3SB 110.1 . . ?
C2S C3S H3SB 110.1 . . ?
H3SA C3S H3SB 108.4 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C2Q O1Q C1Q 110.9(5) . . ?
C4Q O2Q C3Q 107.7(6) . . ?
O1Q C1Q H1QA 109.5 . . ?
O1Q C1Q H1QB 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
O1Q C1Q H1QC 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
O1Q C2Q C3Q 107.6(4) . . ?
O1Q C2Q H2QA 110.2 . . ?
C3Q C2Q H2QA 110.2 . . ?
O1Q C2Q H2QB 110.2 . . ?
C3Q C2Q H2QB 110.2 . . ?
H2QA C2Q H2QB 108.5 . . ?
O2Q C3Q C2Q 107.7(5) . . ?
O2Q C3Q H3QA 110.2 . . ?
C2Q C3Q H3QA 110.2 . . ?
O2Q C3Q H3QB 110.2 . . ?
C2Q C3Q H3QB 110.2 . . ?
H3QA C3Q H3QB 108.5 . . ?
O2Q C4Q H4QA 109.5 . . ?
O2Q C4Q H4QB 109.5 . . ?
H4QA C4Q H4QB 109.5 . . ?
O2Q C4Q H4QC 109.5 . . ?
H4QA C4Q H4QC 109.5 . . ?
H4QB C4Q H4QC 109.5 . . ?
C2Z O1Z C1Z 110.4(7) . . ?
C3Z O2Z C4Z 107.2(8) . . ?
O1Z C1Z H1ZA 109.5 . . ?
O1Z C1Z H1ZB 109.5 . . ?
H1ZA C1Z H1ZB 109.5 . . ?
O1Z C1Z H1ZC 109.5 . . ?
H1ZA C1Z H1ZC 109.5 . . ?
H1ZB C1Z H1ZC 109.5 . . ?
O1Z C2Z C3Z 108.9(12) . . ?
O1Z C2Z H2ZA 109.9 . . ?
C3Z C2Z H2ZA 109.9 . . ?
O1Z C2Z H2ZB 109.9 . . ?
C3Z C2Z H2ZB 109.9 . . ?
H2ZA C2Z H2ZB 108.3 . . ?
O2Z C3Z C2Z 108.1(11) . . ?
O2Z C3Z H3ZA 110.1 . . ?
C2Z C3Z H3ZA 110.1 . . ?
O2Z C3Z H3ZB 110.1 . . ?
C2Z C3Z H3ZB 110.1 . . ?
H3ZA C3Z H3ZB 108.4 . . ?
O2Z C4Z H4ZA 109.5 . . ?
O2Z C4Z H4ZB 109.5 . . ?
H4ZA C4Z H4ZB 109.5 . . ?
O2Z C4Z H4ZC 109.5 . . ?
H4ZA C4Z H4ZC 109.5 . . ?
H4ZB C4Z H4ZC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 1.9350(18) . ?
Ga1 N2 1.9443(17) . ?
Ga1 Se1 2.3557(3) . ?
Ga1 Se1 2.3923(3) 3_566 ?
Na1 O2' 2.295(10) . ?
Na1 O4 2.3102(19) . ?
Na1 O5 2.351(2) . ?
Na1 O3 2.3557(19) . ?
Na1 O6 2.370(2) . ?
Na1 O1 2.393(6) . ?
Na1 O2 2.419(6) . ?
Na1 O1' 2.431(9) . ?
O1 C37 1.410(4) . ?
O1 C38 1.416(4) . ?
O2 C39 1.405(4) . ?
O2 C40 1.412(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.524(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1' C37' 1.412(5) . ?
O1' C38' 1.412(5) . ?
O2' C39' 1.405(5) . ?
O2' C40' 1.410(5) . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' C39' 1.534(5) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
O3 C42 1.415(3) . ?
O3 C41 1.423(3) . ?
O4 C43 1.429(4) . ?
O4 C44 1.434(3) . ?
O5 C45 1.411(4) . ?
O5 C46 1.419(4) . ?
O6 C47 1.421(4) . ?
O6 C48 1.429(5) . ?
N1 C1 1.379(3) . ?
N1 C13 1.424(3) . ?
N2 C2 1.382(3) . ?
N2 C25 1.417(3) . ?
C1 C2 1.381(3) . ?
C1 C5 1.466(3) . ?
C2 C3 1.463(3) . ?
C3 C12 1.372(3) . ?
C3 C4 1.422(3) . ?
C4 C9 1.389(3) . ?
C4 C5 1.423(3) . ?
C5 C6 1.374(3) . ?
C6 C7 1.430(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.362(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.425(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.428(4) . ?
C10 C11 1.360(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.433(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.401(4) . ?
C13 C14 1.414(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.509(4) . ?
C15 C16 1.371(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.397(3) . ?
C17 H17A 0.9500 . ?
C18 C22 1.522(4) . ?
C19 C21 1.528(4) . ?
C19 C20 1.529(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.520(4) . ?
C22 C24 1.537(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.408(3) . ?
C25 C30 1.414(3) . ?
C26 C27 1.388(3) . ?
C26 C31 1.514(3) . ?
C27 C28 1.386(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.374(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29A 0.9500 . ?
C30 C34 1.514(3) . ?
C31 C33 1.527(3) . ?
C31 C32 1.529(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.525(4) . ?
C34 C35 1.529(4) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.497(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.482(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1S C2S 1.406(4) . ?
O1S C1S 1.413(4) . ?
O2S C3S 1.384(5) . ?
O2S C4S 1.405(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.526(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1Q C2Q 1.404(5) . ?
O1Q C1Q 1.405(5) . ?
O2Q C4Q 1.405(5) . ?
O2Q C3Q 1.403(5) . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9800 . ?
C2Q C3Q 1.529(5) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9800 . ?
C4Q H4QB 0.9800 . ?
C4Q H4QC 0.9800 . ?
O1Z C2Z 1.403(5) . ?
O1Z C1Z 1.409(5) . ?
O2Z C3Z 1.411(5) . ?
O2Z C4Z 1.406(5) . ?
C1Z H1ZA 0.9800 . ?
C1Z H1ZB 0.9800 . ?
C1Z H1ZC 0.9800 . ?
C2Z C3Z 1.51(2) . ?
C2Z H2ZA 0.9900 . ?
C2Z H2ZB 0.9900 . ?
C3Z H3ZA 0.9900 . ?
C3Z H3ZB 0.9900 . ?
C4Z H4ZA 0.9800 . ?
C4Z H4ZB 0.9800 . ?
C4Z H4ZC 0.9800 . ?
