# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L2nptBn-Na
_database_code_depnum_ccdc_archive 'CCDC 2112761'
loop_
_audit_author_name
_audit_author_address
'Dawid Jedrzkiewicz'
;Wroclaw University
Poland
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H120 N4 Na4 O8, C4 H8 O'
_chemical_formula_sum            'C120 H128 N4 Na4 O9'
_chemical_formula_weight         1862.22

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.765(5)
_cell_length_b                   15.491(5)
_cell_length_c                   25.112(8)
_cell_angle_alpha                100.61(4)
_cell_angle_beta                 98.40(4)
_cell_angle_gamma                111.87(5)
_cell_volume                     5092(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4412
_cell_measurement_theta_min      2.9230
_cell_measurement_theta_max      24.7380

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            48393
_diffrn_reflns_av_unetI/netI     0.2279
_diffrn_reflns_av_R_equivalents  0.1944
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.823
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17919
_reflns_number_gt                7257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17919
_refine_ls_number_parameters     1374
_refine_ls_number_restraints     676
_refine_ls_R_factor_all          0.2213
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2898
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Na1A Na 0.52836(17) 0.33132(16) 0.65223(10) 0.0325(6) Uani 1 1 d . U . . .
O1A O 0.4621(3) 0.2729(3) 0.72004(18) 0.0320(10) Uani 1 1 d . U . . .
O2A O 0.5331(3) 0.2998(3) 0.55917(18) 0.0413(11) Uani 1 1 d . U . . .
N1A N 0.4144(4) 0.0305(3) 0.6321(2) 0.0338(12) Uani 1 1 d . U . . .
C1A C 0.3961(4) 0.2023(4) 0.7350(3) 0.0305(13) Uani 1 1 d . U . . .
C2A C 0.3811(5) 0.2228(5) 0.7904(3) 0.0365(15) Uani 1 1 d . U . . .
H2A H 0.419474 0.285385 0.814533 0.044 Uiso 1 1 calc R U . . .
C3A C 0.3144(5) 0.1561(5) 0.8095(3) 0.0416(16) Uani 1 1 d . U . . .
H3A H 0.308232 0.172720 0.846739 0.050 Uiso 1 1 calc R U . . .
C4A C 0.2543(5) 0.0630(5) 0.7757(3) 0.0408(16) Uani 1 1 d . U . . .
C5A C 0.1817(5) -0.0076(5) 0.7940(3) 0.0487(18) Uani 1 1 d . U . . .
H5A H 0.172877 0.009245 0.830569 0.058 Uiso 1 1 calc R U . . .
C6A C 0.1253(5) -0.0969(6) 0.7620(4) 0.056(2) Uani 1 1 d . U . . .
H6A H 0.078684 -0.142732 0.776096 0.068 Uiso 1 1 calc R U . . .
C7A C 0.1361(5) -0.1217(5) 0.7076(4) 0.057(2) Uani 1 1 d . U . . .
H7A H 0.095057 -0.184373 0.684230 0.068 Uiso 1 1 calc R U . . .
C8A C 0.2057(5) -0.0560(5) 0.6873(3) 0.0466(18) Uani 1 1 d . U . . .
H8A H 0.211411 -0.074876 0.650197 0.056 Uiso 1 1 calc R U . . .
C9A C 0.2684(4) 0.0381(4) 0.7201(3) 0.0365(15) Uani 1 1 d . U . . .
C10A C 0.3399(4) 0.1089(4) 0.7008(3) 0.0330(14) Uani 1 1 d . U . . .
C11A C 0.3515(4) 0.0846(4) 0.6421(3) 0.0325(15) Uani 1 1 d . U . . .
H11A H 0.283740 0.046335 0.617254 0.039 Uiso 1 1 calc R U . . .
H11B H 0.380555 0.145429 0.630985 0.039 Uiso 1 1 calc R U . . .
C12A C 0.4144(5) 0.0055(4) 0.5735(3) 0.0376(15) Uani 1 1 d . U . . .
H12A H 0.470790 -0.013274 0.569767 0.045 Uiso 1 1 calc R U . . .
H12B H 0.425987 0.063070 0.559081 0.045 Uiso 1 1 calc R U . . .
C13A C 0.3176(5) -0.0759(5) 0.5381(3) 0.0390(16) Uani 1 1 d . U . . .
C14A C 0.2626(5) -0.1490(5) 0.5596(3) 0.0455(18) Uani 1 1 d . U . . .
H14A H 0.286427 -0.148711 0.596946 0.055 Uiso 1 1 calc R U . . .
C15A C 0.1719(5) -0.2238(5) 0.5274(4) 0.0501(19) Uani 1 1 d . U . . .
H15A H 0.134027 -0.272600 0.543215 0.060 Uiso 1 1 calc R U . . .
C16A C 0.1379(5) -0.2265(5) 0.4726(3) 0.0518(19) Uani 1 1 d . U . . .
H16A H 0.076180 -0.276190 0.450621 0.062 Uiso 1 1 calc R U . . .
C17A C 0.1954(5) -0.1553(6) 0.4501(3) 0.0538(19) Uani 1 1 d . U . . .
H17A H 0.174311 -0.158514 0.411934 0.065 Uiso 1 1 calc R U . . .
C18A C 0.2826(5) -0.0801(5) 0.4822(3) 0.0434(17) Uani 1 1 d . U . . .
H18A H 0.319226 -0.030669 0.466409 0.052 Uiso 1 1 calc R U . . .
C19A C 0.5165(5) 0.0863(5) 0.6655(3) 0.0357(15) Uani 1 1 d . U . . .
H19A H 0.514303 0.113078 0.704045 0.043 Uiso 1 1 calc R U . . .
H19B H 0.549902 0.141085 0.650018 0.043 Uiso 1 1 calc R U . . .
C20A C 0.5780(5) 0.0270(5) 0.6671(3) 0.0357(16) Uani 1 1 d . U . . .
C21A C 0.5392(5) -0.0631(5) 0.6758(3) 0.0377(16) Uani 1 1 d . U . . .
H21A H 0.471490 -0.089540 0.678963 0.045 Uiso 1 1 calc R U . . .
C22A C 0.5955(5) -0.1172(5) 0.6802(3) 0.0458(18) Uani 1 1 d . U . . .
H22A H 0.567295 -0.179392 0.686508 0.055 Uiso 1 1 calc R U . . .
C23A C 0.6937(5) -0.0783(5) 0.6751(3) 0.051(2) Uani 1 1 d . U . . .
H23A H 0.733487 -0.114073 0.677813 0.062 Uiso 1 1 calc R U . . .
C24A C 0.7338(6) 0.0112(6) 0.6663(3) 0.054(2) Uani 1 1 d . U . . .
H24A H 0.801814 0.037814 0.663736 0.064 Uiso 1 1 calc R U . . .
C25A C 0.6764(5) 0.0634(5) 0.6611(3) 0.0477(19) Uani 1 1 d . U . . .
H25A H 0.704194 0.124512 0.653443 0.057 Uiso 1 1 calc R U . . .
C26A C 0.5742(5) 0.2429(5) 0.5270(3) 0.0475(18) Uani 1 1 d . U . . .
H26A H 0.579856 0.192607 0.544777 0.057 Uiso 1 1 calc R U . . .
H26B H 0.641460 0.283987 0.523139 0.057 Uiso 1 1 calc R U . . .
C27A C 0.5007(5) 0.1985(5) 0.4713(3) 0.0462(17) Uani 1 1 d . U . . .
H27A H 0.454564 0.131552 0.468645 0.055 Uiso 1 1 calc R U . . .
H27B H 0.536211 0.198149 0.440767 0.055 Uiso 1 1 calc R U . . .
C28A C 0.4429(5) 0.2627(5) 0.4683(3) 0.0514(19) Uani 1 1 d . U . . .
H28A H 0.446883 0.287334 0.434622 0.062 Uiso 1 1 calc R U . . .
H28B H 0.371514 0.227117 0.468044 0.062 Uiso 1 1 calc R U . . .
C29A C 0.4962(5) 0.3434(5) 0.5205(3) 0.0465(17) Uani 1 1 d . U . . .
H29A H 0.552109 0.396749 0.513652 0.056 Uiso 1 1 calc R U . . .
H29B H 0.449252 0.368612 0.534576 0.056 Uiso 1 1 calc R U . . .
Na1B Na 0.61672(17) 0.36128(16) 0.78148(10) 0.0351(6) Uani 1 1 d . U . . .
O1B O 0.6822(3) 0.4199(3) 0.71393(17) 0.0316(10) Uani 1 1 d . U . . .
O2B O 0.6490(3) 0.2415(3) 0.8119(2) 0.0484(13) Uani 1 1 d . U . . .
N1B N 0.9072(4) 0.5572(3) 0.8426(2) 0.0306(12) Uani 1 1 d . U . . .
C1B C 0.7730(4) 0.4485(4) 0.7021(3) 0.0306(14) Uani 1 1 d . U . . .
C2B C 0.7807(5) 0.3995(4) 0.6502(3) 0.0361(15) Uani 1 1 d . U . . .
H2B H 0.722949 0.346571 0.626614 0.043 Uiso 1 1 calc R U . . .
C3B C 0.8681(5) 0.4262(5) 0.6336(3) 0.0379(16) Uani 1 1 d . U . . .
H3B H 0.870308 0.392001 0.598644 0.046 Uiso 1 1 calc R U . . .
C4B C 0.9566(4) 0.5047(4) 0.6677(3) 0.0349(15) Uani 1 1 d . U . . .
C5B C 1.0472(5) 0.5344(5) 0.6491(3) 0.0410(16) Uani 1 1 d . U . . .
H5B H 1.049651 0.502346 0.613615 0.049 Uiso 1 1 calc R U . . .
C6B C 1.1314(5) 0.6104(5) 0.6833(3) 0.0457(18) Uani 1 1 d . U . . .
H6B H 1.192570 0.630873 0.671577 0.055 Uiso 1 1 calc R U . . .
C7B C 1.1270(5) 0.6571(5) 0.7349(3) 0.0463(18) Uani 1 1 d . U . . .
H7B H 1.185494 0.710075 0.757740 0.056 Uiso 1 1 calc R U . . .
C8B C 1.0407(5) 0.6293(4) 0.7539(3) 0.0371(15) Uani 1 1 d . U . . .
H8B H 1.040581 0.662213 0.789775 0.045 Uiso 1 1 calc R U . . .
C9B C 0.9522(5) 0.5519(5) 0.7205(3) 0.0343(15) Uani 1 1 d . U . . .
C10B C 0.8591(4) 0.5231(4) 0.7378(3) 0.0287(13) Uani 1 1 d . U . . .
C11B C 0.8571(4) 0.5775(4) 0.7937(3) 0.0298(14) Uani 1 1 d . U . . .
H11C H 0.889879 0.647394 0.796671 0.036 Uiso 1 1 calc R U . . .
H11D H 0.786270 0.561872 0.795120 0.036 Uiso 1 1 calc R U . . .
C12B C 0.9221(4) 0.6258(4) 0.8947(3) 0.0349(15) Uani 1 1 d . U . . .
H12C H 0.935065 0.598542 0.926195 0.042 Uiso 1 1 calc R U . . .
H12D H 0.859968 0.636065 0.895365 0.042 Uiso 1 1 calc R U . . .
C13B C 1.0088(5) 0.7216(5) 0.9022(3) 0.0348(15) Uani 1 1 d . U . . .
C14B C 1.1036(5) 0.7241(5) 0.8997(3) 0.0423(17) Uani 1 1 d . U . . .
H14B H 1.111942 0.665451 0.892413 0.051 Uiso 1 1 calc R U . . .
C15B C 1.1846(5) 0.8093(5) 0.9076(3) 0.053(2) Uani 1 1 d . U . . .
H15B H 1.248330 0.809106 0.905702 0.063 Uiso 1 1 calc R U . . .
C16B C 1.1749(6) 0.8944(6) 0.9180(3) 0.063(2) Uani 1 1 d . U . . .
H16B H 1.230565 0.953379 0.922085 0.076 Uiso 1 1 calc R U . . .
C17B C 1.0812(6) 0.8934(6) 0.9226(4) 0.065(2) Uani 1 1 d . U . . .
H17B H 1.073987 0.952436 0.931732 0.078 Uiso 1 1 calc R U . . .
C18B C 1.0002(5) 0.8083(5) 0.9142(3) 0.051(2) Uani 1 1 d . U . . .
H18B H 0.936742 0.808799 0.916580 0.062 Uiso 1 1 calc R U . . .
C19B C 0.8459(5) 0.4592(4) 0.8451(3) 0.0417(17) Uani 1 1 d . U . . .
H19C H 0.823397 0.415033 0.807267 0.050 Uiso 1 1 calc R U . . .
H19D H 0.785431 0.458418 0.858004 0.050 Uiso 1 1 calc R U . . .
C20B C 0.9032(5) 0.4236(5) 0.8839(3) 0.0457(18) Uani 1 1 d . U . . .
C21B C 0.9869(6) 0.4110(5) 0.8729(3) 0.057(2) Uani 1 1 d . U . . .
H21B H 1.010704 0.428248 0.841557 0.069 Uiso 1 1 calc R U . . .
C22B C 1.0372(7) 0.3735(6) 0.9070(4) 0.073(2) Uani 1 1 d . U . . .
H22B H 1.094604 0.365364 0.898364 0.087 Uiso 1 1 calc R U . . .
C23B C 1.0055(7) 0.3482(6) 0.9524(4) 0.073(3) Uani 1 1 d . U . . .
H23B H 1.039185 0.321231 0.974983 0.088 Uiso 1 1 calc R U . . .
C24B C 0.9238(7) 0.3627(5) 0.9650(3) 0.066(2) Uani 1 1 d . U . . .
H24B H 0.902321 0.347587 0.997289 0.079 Uiso 1 1 calc R U . . .
C25B C 0.8714(6) 0.3995(5) 0.9306(3) 0.0519(19) Uani 1 1 d . U . . .
H25B H 0.814319 0.407940 0.939410 0.062 Uiso 1 1 calc R U . . .
C26B C 0.5990(6) 0.1814(6) 0.8449(4) 0.075(3) Uani 1 1 d . U . . .
H26C H 0.529500 0.138133 0.823975 0.090 Uiso 1 1 calc R U . . .
H26D H 0.596183 0.221504 0.879677 0.090 Uiso 1 1 calc R U . . .
C27B C 0.6561(7) 0.1239(6) 0.8583(4) 0.076(3) Uani 1 1 d . U . . .
H27C H 0.610610 0.059361 0.860331 0.091 Uiso 1 1 calc R U . . .
H27D H 0.706699 0.157051 0.894202 0.091 Uiso 1 1 calc R U . . .
C28B C 0.7053(6) 0.1164(5) 0.8107(3) 0.056(2) Uani 1 1 d . U . . .
H28C H 0.660912 0.060153 0.779405 0.067 Uiso 1 1 calc R U . . .
H28D H 0.769547 0.111004 0.822445 0.067 Uiso 1 1 calc R U . . .
C29B C 0.7227(5) 0.2096(4) 0.7947(3) 0.0436(17) Uani 1 1 d . U . . .
H29C H 0.791344 0.258467 0.813433 0.052 Uiso 1 1 calc R U . . .
H29D H 0.714981 0.199068 0.753848 0.052 Uiso 1 1 calc R U . . .
Na1C Na 0.42482(17) 0.40989(16) 0.74633(10) 0.0331(6) Uani 1 1 d . U . . .
O1C O 0.4693(3) 0.4495(3) 0.66786(17) 0.0298(9) Uani 1 1 d . U . . .
O2C O 0.3235(3) 0.4644(3) 0.78908(19) 0.0439(12) Uani 1 1 d . U . . .
N1C N 0.1877(3) 0.2636(3) 0.6094(2) 0.0323(12) Uani 1 1 d . U . . .
C1C C 0.4095(4) 0.4801(4) 0.6391(3) 0.0286(13) Uani 1 1 d . U . . .
C2C C 0.4408(5) 0.5808(4) 0.6453(3) 0.0346(15) Uani 1 1 d . U . . .
H2C H 0.503256 0.623869 0.670003 0.042 Uiso 1 1 calc R U . . .
C3C C 0.3836(4) 0.6176(4) 0.6170(3) 0.0350(16) Uani 1 1 d . U . . .
H3C H 0.406970 0.685379 0.622394 0.042 Uiso 1 1 calc R U . . .
C4C C 0.2910(4) 0.5564(4) 0.5799(3) 0.0353(15) Uani 1 1 d . U . . .
C5C C 0.2320(5) 0.5927(4) 0.5493(3) 0.0370(16) Uani 1 1 d . U . . .
H5C H 0.255095 0.660345 0.554224 0.044 Uiso 1 1 calc R U . . .
C6C C 0.1425(4) 0.5331(5) 0.5127(3) 0.0387(17) Uani 1 1 d . U . . .
H6C H 0.104020 0.559056 0.492512 0.046 Uiso 1 1 calc R U . . .
C7C C 0.1080(4) 0.4332(4) 0.5051(3) 0.0350(15) Uani 1 1 d . U . . .
H7C H 0.046132 0.391335 0.479494 0.042 Uiso 1 1 calc R U . . .
C8C C 0.1626(4) 0.3959(4) 0.5342(3) 0.0321(15) Uani 1 1 d . U . . .
H8C H 0.137298 0.328077 0.529054 0.038 Uiso 1 1 calc R U . . .
C9C C 0.2571(4) 0.4558(4) 0.5724(3) 0.0273(14) Uani 1 1 d . U . . .
C10C C 0.3180(4) 0.4177(4) 0.6028(3) 0.0297(14) Uani 1 1 d . U . . .
C11C C 0.2808(4) 0.3091(4) 0.5907(3) 0.0311(14) Uani 1 1 d . U . . .
H11E H 0.268148 0.281928 0.550129 0.037 Uiso 1 1 calc R U . . .
H11F H 0.333841 0.293108 0.609617 0.037 Uiso 1 1 calc R U . . .
C12C C 0.1457(5) 0.1578(4) 0.5888(3) 0.0358(15) Uani 1 1 d . U . . .
H12E H 0.086235 0.129081 0.603891 0.043 Uiso 1 1 calc R U . . .
H12F H 0.196322 0.134548 0.602787 0.043 Uiso 1 1 calc R U . . .
C13C C 0.1157(5) 0.1244(4) 0.5262(3) 0.0366(15) Uani 1 1 d . U . . .
C14C C 0.0304(5) 0.1273(5) 0.4980(3) 0.0425(16) Uani 1 1 d . U . . .
H14C H -0.010375 0.148348 0.518265 0.051 Uiso 1 1 calc R U . . .
C15C C 0.0024(6) 0.0992(5) 0.4391(4) 0.060(2) Uani 1 1 d . U . . .
H15C H -0.056512 0.101164 0.419357 0.071 Uiso 1 1 calc R U . . .
C16C C 0.0640(7) 0.0684(5) 0.4107(3) 0.064(2) Uani 1 1 d . U . . .
H16C H 0.048624 0.050845 0.371103 0.077 Uiso 1 1 calc R U . . .
C17C C 0.1472(7) 0.0636(6) 0.4405(4) 0.069(2) Uani 1 1 d . U . . .
H17C H 0.187566 0.040415 0.421003 0.083 Uiso 1 1 calc R U . . .
C18C C 0.1727(5) 0.0909(5) 0.4963(3) 0.0492(18) Uani 1 1 d . U . . .
H18C H 0.230939 0.087232 0.515664 0.059 Uiso 1 1 calc R U . . .
C19C C 0.2091(5) 0.2918(4) 0.6706(3) 0.0348(15) Uani 1 1 d . U . . .
H19E H 0.248192 0.362395 0.683854 0.042 Uiso 1 1 calc R U . . .
H19F H 0.251580 0.260988 0.685512 0.042 Uiso 1 1 calc R U . . .
C20C C 0.1173(4) 0.2649(5) 0.6938(3) 0.0358(16) Uani 1 1 d . U . . .
C21C C 0.0495(5) 0.3042(5) 0.6847(3) 0.0384(16) Uani 1 1 d . U . . .
H21C H 0.058523 0.347362 0.661536 0.046 Uiso 1 1 calc R U . . .
C22C C -0.0328(5) 0.2821(5) 0.7088(3) 0.054(2) Uani 1 1 d . U . . .
H22C H -0.079290 0.310094 0.702150 0.064 Uiso 1 1 calc R U . . .
C23C C -0.0462(6) 0.2195(6) 0.7422(4) 0.066(2) Uani 1 1 d . U . . .
H23C H -0.101437 0.205414 0.759316 0.079 Uiso 1 1 calc R U . . .
C24C C 0.0190(6) 0.1776(6) 0.7508(4) 0.071(3) Uani 1 1 d . U . . .
H24C H 0.008839 0.133551 0.773453 0.085 Uiso 1 1 calc R U . . .
C25C C 0.1008(5) 0.1997(5) 0.7263(3) 0.055(2) Uani 1 1 d . U . . .
H25C H 0.145838 0.169814 0.731896 0.066 Uiso 1 1 calc R U . . .
C26C C 0.2723(5) 0.5239(5) 0.7751(3) 0.0458(17) Uani 1 1 d . U . . .
H26E H 0.207554 0.483924 0.747716 0.055 Uiso 1 1 calc R U . . .
H26F H 0.314114 0.573620 0.758724 0.055 Uiso 1 1 calc R U . . .
C27C C 0.2548(6) 0.5706(5) 0.8289(3) 0.057(2) Uani 1 1 d . U . . .
H27E H 0.182132 0.550965 0.826662 0.069 Uiso 0.763(15) 1 calc R U P A 1
H27F H 0.287973 0.641718 0.837130 0.069 Uiso 0.763(15) 1 calc R U P A 1
H27G H 0.200207 0.592761 0.822837 0.069 Uiso 0.237(15) 1 calc R U P A 2
H27H H 0.316569 0.623417 0.853766 0.069 Uiso 0.237(15) 1 calc R U P A 2
C28C C 0.3022(10) 0.5336(8) 0.8742(4) 0.059(3) Uani 0.763(15) 1 d . U P A 1
H28E H 0.371190 0.580699 0.893829 0.071 Uiso 0.763(15) 1 calc R U P A 1
H28F H 0.260862 0.519607 0.901820 0.071 Uiso 0.763(15) 1 calc R U P A 1
C28E C 0.222(3) 0.473(3) 0.8491(16) 0.059(6) Uani 0.237(15) 1 d . U P A 2
H28G H 0.219511 0.484912 0.888816 0.071 Uiso 0.237(15) 1 calc R U P A 2
H28H H 0.156170 0.423743 0.826165 0.071 Uiso 0.237(15) 1 calc R U P A 2
C29C C 0.3023(7) 0.4438(6) 0.8403(4) 0.069(2) Uani 1 1 d . U . . .
H29E H 0.354359 0.427279 0.859776 0.083 Uiso 0.763(15) 1 calc R U P A 1
H29F H 0.236072 0.389258 0.833253 0.083 Uiso 0.763(15) 1 calc R U P A 1
H29G H 0.362403 0.480542 0.871415 0.083 Uiso 0.237(15) 1 calc R U P A 2
H29H H 0.281049 0.374243 0.837578 0.083 Uiso 0.237(15) 1 calc R U P A 2
Na1D Na 0.62801(17) 0.54174(16) 0.72454(10) 0.0346(6) Uani 1 1 d . U . . .
O1D O 0.5811(3) 0.5011(3) 0.80321(17) 0.0315(9) Uani 1 1 d . U . . .
O2D O 0.7116(3) 0.6416(3) 0.6738(2) 0.0429(11) Uani 1 1 d . U . . .
N1D N 0.6411(3) 0.7727(3) 0.8417(2) 0.0302(12) Uani 1 1 d . U . . .
C1D C 0.6105(5) 0.5417(5) 0.8574(3) 0.0343(14) Uani 1 1 d . U . . .
C2D C 0.5905(5) 0.4811(5) 0.8946(3) 0.0457(17) Uani 1 1 d . U . . .
H2D H 0.553504 0.413692 0.879333 0.055 Uiso 1 1 calc R U . . .
C3D C 0.6218(6) 0.5154(5) 0.9508(3) 0.056(2) Uani 1 1 d . U . . .
H3D H 0.606959 0.471866 0.973677 0.067 Uiso 1 1 calc R U . . .
C4D C 0.6763(5) 0.6151(5) 0.9759(3) 0.0427(17) Uani 1 1 d . U . . .
C5D C 0.7136(6) 0.6520(5) 1.0332(3) 0.0508(19) Uani 1 1 d . U . . .
H5D H 0.701672 0.608429 1.056170 0.061 Uiso 1 1 calc R U . . .
C6D C 0.7664(5) 0.7479(5) 1.0580(3) 0.0468(18) Uani 1 1 d . U . . .
H6D H 0.791317 0.771551 1.097296 0.056 Uiso 1 1 calc R U . . .
C7D C 0.7822(5) 0.8097(5) 1.0232(3) 0.0435(17) Uani 1 1 d . U . . .
H7D H 0.818451 0.876926 1.039466 0.052 Uiso 1 1 calc R U . . .
C8D C 0.7475(4) 0.7777(5) 0.9660(3) 0.0370(15) Uani 1 1 d . U . . .
H8D H 0.759221 0.822573 0.943907 0.044 Uiso 1 1 calc R U . . .
C9D C 0.6949(4) 0.6786(4) 0.9405(3) 0.0323(14) Uani 1 1 d . U . . .
C10D C 0.6628(4) 0.6412(4) 0.8815(3) 0.0289(13) Uani 1 1 d . U . . .
C11D C 0.6945(4) 0.7093(4) 0.8451(3) 0.0317(15) Uani 1 1 d . U . . .
H11G H 0.767265 0.750295 0.859270 0.038 Uiso 1 1 calc R U . . .
H11H H 0.684709 0.670788 0.806930 0.038 Uiso 1 1 calc R U . . .
C12D C 0.6886(4) 0.8430(4) 0.8113(3) 0.0339(15) Uani 1 1 d . U . . .
H12G H 0.640525 0.868840 0.797257 0.041 Uiso 1 1 calc R U . . .
H12H H 0.704526 0.809893 0.778673 0.041 Uiso 1 1 calc R U . . .
C13D C 0.7833(4) 0.9253(4) 0.8467(3) 0.0349(15) Uani 1 1 d . U . . .
C14D C 0.7803(5) 0.9800(5) 0.8956(3) 0.0411(16) Uani 1 1 d . U . . .
H14D H 0.719538 0.961763 0.907828 0.049 Uiso 1 1 calc R U . . .
C15D C 0.8628(5) 1.0602(5) 0.9273(3) 0.0521(19) Uani 1 1 d . U . . .
H15D H 0.858918 1.097253 0.960884 0.063 Uiso 1 1 calc R U . . .
C16D C 0.9523(5) 1.0867(5) 0.9097(4) 0.058(2) Uani 1 1 d . U . . .
H16D H 1.009711 1.142330 0.931083 0.070 Uiso 1 1 calc R U . . .
C17D C 0.9572(5) 1.0335(5) 0.8622(4) 0.0510(19) Uani 1 1 d . U . . .
H17D H 1.018726 1.051390 0.850841 0.061 Uiso 1 1 calc R U . . .
C18D C 0.8729(5) 0.9520(5) 0.8294(3) 0.0450(18) Uani 1 1 d . U . . .
H18D H 0.876913 0.915483 0.795680 0.054 Uiso 1 1 calc R U . . .
C19D C 0.5337(4) 0.7171(4) 0.8152(3) 0.0385(16) Uani 1 1 d . U . . .
H19I H 0.504352 0.662571 0.831651 0.046 Uiso 0.46(4) 1 calc R U P B 2
H19J H 0.523359 0.691638 0.774602 0.046 Uiso 0.46(4) 1 calc R U P B 2
H19G H 0.526934 0.680635 0.776995 0.046 Uiso 0.54(4) 1 calc R U P B 1
H19H H 0.504592 0.669710 0.836327 0.046 Uiso 0.54(4) 1 calc R U P B 1
C20D C 0.4760(13) 0.7747(12) 0.8120(8) 0.020(4) Uani 0.54(4) 1 d D U P B 1
C21D C 0.4814(18) 0.8325(15) 0.8603(9) 0.037(4) Uani 0.54(4) 1 d D U P B 1
H21D H 0.519477 0.830968 0.893786 0.044 Uiso 0.54(4) 1 calc R U P B 1
C22D C 0.4323(14) 0.8957(13) 0.8631(10) 0.041(5) Uani 0.54(4) 1 d D U P B 1
H22D H 0.436263 0.935489 0.897789 0.049 Uiso 0.54(4) 1 calc R U P B 1
C23D C 0.3779(14) 0.8976(15) 0.8133(12) 0.039(5) Uani 0.54(4) 1 d D U P B 1
H23D H 0.346258 0.940946 0.813608 0.047 Uiso 0.54(4) 1 calc R U P B 1
C24D C 0.3703(13) 0.8377(16) 0.7646(10) 0.038(4) Uani 0.54(4) 1 d D U P B 1
H24D H 0.329641 0.836187 0.731090 0.046 Uiso 0.54(4) 1 calc R U P B 1
C25D C 0.4217(13) 0.7783(15) 0.7632(9) 0.036(4) Uani 0.54(4) 1 d D U P B 1
H25D H 0.419470 0.739948 0.728428 0.043 Uiso 0.54(4) 1 calc R U P B 1
C20F C 0.484(2) 0.793(2) 0.8276(11) 0.043(5) Uani 0.46(4) 1 d D U P B 2
C21F C 0.4944(17) 0.8469(17) 0.8782(11) 0.032(5) Uani 0.46(4) 1 d D U P B 2
H21F H 0.532500 0.839861 0.909722 0.039 Uiso 0.46(4) 1 calc R U P B 2
C22F C 0.4499(18) 0.9141(18) 0.8862(12) 0.048(5) Uani 0.46(4) 1 d D U P B 2
H22F H 0.458803 0.953086 0.922177 0.058 Uiso 0.46(4) 1 calc R U P B 2
C23F C 0.3922(15) 0.9201(16) 0.8384(13) 0.042(5) Uani 0.46(4) 1 d D U P B 2
H23F H 0.360594 0.963489 0.842323 0.050 Uiso 0.46(4) 1 calc R U P B 2
C24F C 0.3805(17) 0.866(2) 0.7871(13) 0.046(6) Uani 0.46(4) 1 d D U P B 2
H24F H 0.342890 0.872458 0.755104 0.055 Uiso 0.46(4) 1 calc R U P B 2
C25F C 0.4248(18) 0.8006(19) 0.7820(11) 0.046(5) Uani 0.46(4) 1 d D U P B 2
H25F H 0.414153 0.759956 0.746291 0.055 Uiso 0.46(4) 1 calc R U P B 2
C26D C 0.8140(5) 0.7087(5) 0.6825(4) 0.0565(19) Uani 1 1 d . U . . .
H26G H 0.856956 0.703783 0.714962 0.068 Uiso 1 1 calc R U . . .
H26H H 0.819170 0.775546 0.689095 0.068 Uiso 1 1 calc R U . . .
C27D C 0.8455(6) 0.6808(6) 0.6294(4) 0.065(2) Uani 1 1 d . U . . .
H27I H 0.895656 0.737699 0.621741 0.078 Uiso 1 1 calc R U . . .
H27J H 0.873782 0.632369 0.631464 0.078 Uiso 1 1 calc R U . . .
C28D C 0.7480(6) 0.6390(7) 0.5857(4) 0.078(3) Uani 1 1 d . U . . .
H28I H 0.749857 0.594665 0.552458 0.094 Uiso 1 1 calc R U . . .
H28J H 0.731211 0.690098 0.574292 0.094 Uiso 1 1 calc R U . . .
C29D C 0.6749(6) 0.5853(6) 0.6174(3) 0.061(2) Uani 1 1 d . U . . .
H29I H 0.606347 0.579236 0.602292 0.073 Uiso 1 1 calc R U . . .
H29J H 0.672917 0.520051 0.614655 0.073 Uiso 1 1 calc R U . . .
O1T O 0.5921(8) 0.3056(7) 0.9833(5) 0.089(3) Uani 0.622(3) 1 d . U P C 1
C1T C 0.6281(11) 0.2438(11) 1.0051(7) 0.060(4) Uani 0.622(3) 1 d . U P C 1
H1TA H 0.642592 0.263097 1.046319 0.072 Uiso 0.622(3) 1 calc R U P C 1
H1TB H 0.691476 0.249575 0.994151 0.072 Uiso 0.622(3) 1 calc R U P C 1
C2T C 0.5505(12) 0.1391(10) 0.9834(7) 0.064(4) Uani 0.622(3) 1 d . U P C 1
H2TA H 0.545147 0.105150 1.013327 0.077 Uiso 0.622(3) 1 calc R U P C 1
H2TB H 0.567286 0.103437 0.952152 0.077 Uiso 0.622(3) 1 calc R U P C 1
C3T C 0.4536(11) 0.1513(11) 0.9638(8) 0.068(4) Uani 0.622(3) 1 d . U P C 1
H3TA H 0.426382 0.123284 0.923084 0.081 Uiso 0.622(3) 1 calc R U P C 1
H3TB H 0.401812 0.120359 0.983368 0.081 Uiso 0.622(3) 1 calc R U P C 1
C4T C 0.4865(12) 0.2595(11) 0.9787(9) 0.076(5) Uani 0.622(3) 1 d . U P C 1
H4TA H 0.449840 0.277696 0.949609 0.091 Uiso 0.622(3) 1 calc R U P C 1
H4TB H 0.470788 0.280673 1.014583 0.091 Uiso 0.622(3) 1 calc R U P C 1
O1U O 0.4836(15) 0.0878(13) 0.9822(9) 0.072(6) Uani 0.257(3) 1 d G U P D 2
C1U C 0.4316(14) 0.1493(18) 0.9759(14) 0.062(8) Uani 0.257(3) 1 d G U P D 2
H1UA H 0.392362 0.130571 0.937009 0.075 Uiso 0.257(3) 1 calc R U P D 2
H1UB H 0.384543 0.142034 1.000775 0.075 Uiso 0.257(3) 1 calc R U P D 2
C2U C 0.504(2) 0.2482(15) 0.9899(18) 0.068(9) Uani 0.257(3) 1 d G U P D 2
H2UA H 0.482904 0.289897 1.015579 0.081 Uiso 0.257(3) 1 calc R U P D 2
H2UB H 0.509674 0.271496 0.955852 0.081 Uiso 0.257(3) 1 calc R U P D 2
C3U C 0.6042(17) 0.2501(15) 1.0180(16) 0.075(9) Uani 0.257(3) 1 d G U P D 2
H3UA H 0.611179 0.257984 1.058670 0.089 Uiso 0.257(3) 1 calc R U P D 2
H3UB H 0.661764 0.302139 1.011456 0.089 Uiso 0.257(3) 1 calc R U P D 2
C4U C 0.5952(14) 0.1500(19) 0.9885(14) 0.066(8) Uani 0.257(3) 1 d G U P D 2
H4UA H 0.612283 0.149379 0.951747 0.079 Uiso 0.257(3) 1 calc R U P D 2
H4UB H 0.638673 0.128462 1.011467 0.079 Uiso 0.257(3) 1 calc R U P D 2
O1V O 0.628(3) 0.372(3) 1.0390(18) 0.075(11) Uani 0.120(3) 1 d G U P E 3
C1V C 0.520(3) 0.324(4) 1.022(2) 0.081(13) Uani 0.120(3) 1 d G U P E 3
H1VA H 0.491516 0.330487 1.055336 0.097 Uiso 0.120(3) 1 calc R U P E 3
H1VB H 0.493758 0.353636 0.995728 0.097 Uiso 0.120(3) 1 calc R U P E 3
C2V C 0.491(3) 0.223(3) 0.996(3) 0.081(13) Uani 0.120(3) 1 d G U P E 3
H2VA H 0.439854 0.202263 0.960988 0.097 Uiso 0.120(3) 1 calc R U P E 3
H2VB H 0.462462 0.183349 1.021392 0.097 Uiso 0.120(3) 1 calc R U P E 3
C3V C 0.587(5) 0.213(4) 0.985(3) 0.090(14) Uani 0.120(3) 1 d G U P E 3
H3VA H 0.598035 0.224960 0.948987 0.108 Uiso 0.120(3) 1 calc R U P E 3
H3VB H 0.584080 0.148998 0.986660 0.108 Uiso 0.120(3) 1 calc R U P E 3
C4V C 0.667(3) 0.293(4) 1.034(3) 0.092(13) Uani 0.120(3) 1 d G U P E 3
H4VA H 0.671302 0.271355 1.068811 0.111 Uiso 0.120(3) 1 calc R U P E 3
H4VB H 0.734355 0.314856 1.025408 0.111 Uiso 0.120(3) 1 calc R U P E 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Na1A O1A 2.251(5) . ?
Na1A O1C 2.300(4) . ?
Na1A O1B 2.304(5) . ?
Na1A O2A 2.315(5) . ?
Na1A Na1D 3.091(4) . ?
Na1A Na1B 3.195(4) . ?
Na1A Na1C 3.284(3) . ?
O1A C1A 1.323(7) . ?
O1A Na1B 2.309(5) . ?
O1A Na1C 2.388(4) . ?
O2A C29A 1.434(7) . ?
O2A C26A 1.441(7) . ?
N1A C12A 1.452(8) . ?
N1A C19A 1.455(8) . ?
N1A C11A 1.483(7) . ?
C1A C10A 1.400(9) . ?
C1A C2A 1.437(9) . ?
C1A Na1C 3.035(6) . ?
C2A C3A 1.352(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.401(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.418(9) . ?
C4A C9A 1.445(9) . ?
C5A C6A 1.337(10) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.399(11) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.384(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.411(9) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.426(8) . ?
C10A C11A 1.504(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.515(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.380(9) . ?
C13A C18A 1.404(9) . ?
C14A C15A 1.405(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.382(10) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.388(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.377(10) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.515(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.370(8) . ?
C20A C25A 1.392(8) . ?
C21A C22A 1.390(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.383(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.364(10) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.381(9) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.501(9) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.538(9) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.504(10) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
Na1B O1B 2.242(5) . ?
Na1B O2B 2.308(5) . ?
Na1B O1D 2.400(4) . ?
Na1B C1D 3.121(7) . ?
Na1B Na1C 3.237(3) . ?
Na1B Na1D 3.329(3) . ?
O1B C1B 1.344(7) . ?
O1B Na1D 2.297(4) . ?
O2B C26B 1.431(8) . ?
O2B C29B 1.442(7) . ?
N1B C12B 1.456(8) . ?
N1B C19B 1.469(7) . ?
N1B C11B 1.485(7) . ?
C1B C10B 1.396(9) . ?
C1B C2B 1.424(9) . ?
C1B Na1D 3.057(6) . ?
C2B C3B 1.353(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.423(9) . ?
C3B H3B 0.9500 . ?
C4B C9B 1.416(9) . ?
C4B C5B 1.422(8) . ?
C5B C6B 1.376(10) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.385(10) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.372(8) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.411(9) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.437(8) . ?
C10B C11B 1.507(8) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.512(9) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C18B 1.378(9) . ?
C13B C14B 1.397(8) . ?
C14B C15B 1.368(9) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.361(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.399(11) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.365(10) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.507(8) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.379(10) . ?
C20B C25B 1.388(9) . ?
C21B C22B 1.393(10) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.365(12) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.376(12) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.408(10) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.485(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.495(10) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.510(9) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
Na1C O2C 2.276(5) . ?
Na1C O1C 2.284(5) . ?
Na1C O1D 2.286(5) . ?
Na1C C1C 3.093(7) . ?
Na1C Na1D 3.130(4) . ?
O1C C1C 1.333(7) . ?
O1C Na1D 2.310(5) . ?
O2C C29C 1.431(8) . ?
O2C C26C 1.450(7) . ?
N1C C19C 1.471(8) . ?
N1C C12C 1.476(7) . ?
N1C C11C 1.480(7) . ?
C1C C10C 1.390(8) . ?
C1C C2C 1.422(8) . ?
C2C C3C 1.371(8) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.405(9) . ?
C3C H3C 0.9500 . ?
C4C C9C 1.413(8) . ?
C4C C5C 1.414(8) . ?
C5C C6C 1.366(9) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.402(8) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.360(8) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.430(8) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.450(8) . ?
C10C C11C 1.515(8) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C13C 1.504(9) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.373(9) . ?
C13C C18C 1.381(9) . ?
C14C C15C 1.414(10) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.396(11) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.376(11) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.340(11) . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
C19C C20C 1.500(8) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.365(8) . ?
C20C C25C 1.387(9) . ?
C21C C22C 1.392(9) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.373(10) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.362(10) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.394(9) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C27C 1.516(10) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C C28C 1.556(12) . ?
C27C C28E 1.61(3) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C27C H27G 0.9900 . ?
C27C H27H 0.9900 . ?
C28C C29C 1.491(12) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
C28E C29C 1.44(3) . ?
C28E H28G 0.9900 . ?
C28E H28H 0.9900 . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C29C H29G 0.9900 . ?
C29C H29H 0.9900 . ?
Na1D O2D 2.303(5) . ?
Na1D O1D 2.305(5) . ?
O1D C1D 1.322(7) . ?
O2D C29D 1.424(9) . ?
O2D C26D 1.437(8) . ?
N1D C12D 1.468(7) . ?
N1D C19D 1.470(8) . ?
N1D C11D 1.478(7) . ?
C1D C10D 1.404(8) . ?
C1D C2D 1.428(8) . ?
C2D C3D 1.355(10) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.412(10) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.392(9) . ?
C4D C9D 1.422(8) . ?
C5D C6D 1.363(10) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.393(9) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.379(9) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.405(9) . ?
C8D H8D 0.9500 . ?
C9D C10D 1.426(9) . ?
C10D C11D 1.509(8) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D C13D 1.503(9) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.375(9) . ?
C13D C18D 1.392(8) . ?
C14D C15D 1.374(10) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.395(10) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.346(11) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.404(10) . ?
C17D H17D 0.9500 . ?
C18D H18D 0.9500 . ?
C19D C20D 1.450(14) . ?
C19D C20F 1.62(2) . ?
C19D H19I 0.9900 . ?
C19D H19J 0.9900 . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D C21D 1.341(15) . ?
C20D C25D 1.386(14) . ?
C21D C22D 1.417(13) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.395(17) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.356(18) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.392(14) . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C20F C21F 1.337(17) . ?
C20F C25F 1.383(16) . ?
C21F C22F 1.423(14) . ?
C21F H21F 0.9500 . ?
C22F C23F 1.406(18) . ?
C22F H22F 0.9500 . ?
C23F C24F 1.350(19) . ?
C23F H23F 0.9500 . ?
C24F C25F 1.394(16) . ?
C24F H24F 0.9500 . ?
C25F H25F 0.9500 . ?
C26D C27D 1.517(11) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C27D C28D 1.509(11) . ?
C27D H27I 0.9900 . ?
C27D H27J 0.9900 . ?
C28D C29D 1.522(10) . ?
C28D H28I 0.9900 . ?
C28D H28J 0.9900 . ?
C29D H29I 0.9900 . ?
C29D H29J 0.9900 . ?
O1T C1T 1.410(18) . ?
O1T C4T 1.429(19) . ?
C1T C2T 1.53(2) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.54(2) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.515(18) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
O1U C1U 1.4437 . ?
O1U C4U 1.5341 . ?
C1U C2U 1.4426 . ?
C1U H1UA 0.9900 . ?
C1U H1UB 0.9900 . ?
C2U C3U 1.5345 . ?
C2U H2UA 0.9900 . ?
C2U H2UB 0.9900 . ?
C3U C4U 1.5380 . ?
C3U H3UA 0.9900 . ?
C3U H3UB 0.9900 . ?
C4U H4UA 0.9900 . ?
C4U H4UB 0.9900 . ?
O1V C1V 1.4433(15) . ?
O1V C4V 1.5347 . ?
C1V C2V 1.4430 . ?
C1V H1VA 0.9900 . ?
C1V H1VB 0.9900 . ?
C2V C3V 1.5349 . ?
C2V H2VA 0.9900 . ?
C2V H2VB 0.9900 . ?
C3V C4V 1.5385(18) . ?
C3V H3VA 0.9900 . ?
C3V H3VB 0.9900 . ?
C4V H4VA 0.9900 . ?
C4V H4VB 0.9900 . ?

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 Na1A O1C 89.98(16) . . ?
O1A Na1A O1B 90.83(18) . . ?
O1C Na1A O1B 95.60(17) . . ?
O1A Na1A O2A 146.56(19) . . ?
O1C Na1A O2A 106.99(17) . . ?
O1B Na1A O2A 115.13(18) . . ?
O1A Na1A Na1D 93.61(14) . . ?
O1C Na1A Na1D 48.05(12) . . ?
O1B Na1A Na1D 47.69(12) . . ?
O2A Na1A Na1D 119.27(15) . . ?
O1A Na1A Na1B 46.26(13) . . ?
O1C Na1A Na1B 94.23(14) . . ?
O1B Na1A Na1B 44.57(12) . . ?
O2A Na1A Na1B 153.04(14) . . ?
Na1D Na1A Na1B 63.93(9) . . ?
O1A Na1A Na1C 46.64(11) . . ?
O1C Na1A Na1C 44.04(12) . . ?
O1B Na1A Na1C 88.27(13) . . ?
O2A Na1A Na1C 146.55(14) . . ?
Na1D Na1A Na1C 58.72(8) . . ?
Na1B Na1A Na1C 59.93(8) . . ?
C1A O1A Na1A 149.1(4) . . ?
C1A O1A Na1B 117.4(4) . . ?
Na1A O1A Na1B 88.95(17) . . ?
C1A O1A Na1C 106.2(3) . . ?
Na1A O1A Na1C 90.08(15) . . ?
Na1B O1A Na1C 87.13(17) . . ?
C29A O2A C26A 104.2(5) . . ?
C29A O2A Na1A 123.1(4) . . ?
C26A O2A Na1A 132.6(4) . . ?
C12A N1A C19A 110.4(5) . . ?
C12A N1A C11A 111.3(5) . . ?
C19A N1A C11A 110.3(5) . . ?
O1A C1A C10A 124.7(6) . . ?
O1A C1A C2A 117.8(6) . . ?
C10A C1A C2A 117.5(6) . . ?
O1A C1A Na1C 49.1(3) . . ?
C10A C1A Na1C 142.1(4) . . ?
C2A C1A Na1C 81.9(4) . . ?
C3A C2A C1A 122.4(6) . . ?
C3A C2A H2A 118.8 . . ?
C1A C2A H2A 118.8 . . ?
C2A C3A C4A 121.5(7) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A H3A 119.2 . . ?
C3A C4A C5A 122.9(7) . . ?
C3A C4A C9A 118.2(6) . . ?
C5A C4A C9A 119.0(7) . . ?
C6A C5A C4A 123.0(8) . . ?
C6A C5A H5A 118.5 . . ?
C4A C5A H5A 118.5 . . ?
C5A C6A C7A 118.9(7) . . ?
C5A C6A H6A 120.5 . . ?
C7A C6A H6A 120.5 . . ?
C8A C7A C6A 120.8(8) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C7A C8A C9A 122.0(8) . . ?
C7A C8A H8A 119.0 . . ?
C9A C8A H8A 119.0 . . ?
C8A C9A C10A 124.2(7) . . ?
C8A C9A C4A 116.2(6) . . ?
C10A C9A C4A 119.6(6) . . ?
C1A C10A C9A 120.7(6) . . ?
C1A C10A C11A 119.5(5) . . ?
C9A C10A C11A 119.7(6) . . ?
N1A C11A C10A 116.3(5) . . ?
N1A C11A H11A 108.2 . . ?
C10A C11A H11A 108.2 . . ?
N1A C11A H11B 108.2 . . ?
C10A C11A H11B 108.2 . . ?
H11A C11A H11B 107.4 . . ?
N1A C12A C13A 113.6(5) . . ?
N1A C12A H12A 108.8 . . ?
C13A C12A H12A 108.8 . . ?
N1A C12A H12B 108.8 . . ?
C13A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
C14A C13A C18A 118.2(6) . . ?
C14A C13A C12A 120.8(6) . . ?
C18A C13A C12A 121.0(6) . . ?
C13A C14A C15A 121.2(7) . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A H14A 119.4 . . ?
C16A C15A C14A 119.9(7) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 119.0(7) . . ?
C15A C16A H16A 120.5 . . ?
C17A C16A H16A 120.5 . . ?
C18A C17A C16A 121.1(7) . . ?
C18A C17A H17A 119.4 . . ?
C16A C17A H17A 119.4 . . ?
C17A C18A C13A 120.5(7) . . ?
C17A C18A H18A 119.7 . . ?
C13A C18A H18A 119.7 . . ?
N1A C19A C20A 112.6(5) . . ?
N1A C19A H19A 109.1 . . ?
C20A C19A H19A 109.1 . . ?
N1A C19A H19B 109.1 . . ?
C20A C19A H19B 109.1 . . ?
H19A C19A H19B 107.8 . . ?
C21A C20A C25A 118.1(6) . . ?
C21A C20A C19A 121.0(5) . . ?
C25A C20A C19A 120.8(6) . . ?
C20A C21A C22A 122.2(6) . . ?
C20A C21A H21A 118.9 . . ?
C22A C21A H21A 118.9 . . ?
C23A C22A C21A 118.3(7) . . ?
C23A C22A H22A 120.8 . . ?
C21A C22A H22A 120.8 . . ?
C24A C23A C22A 120.5(7) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 120.5(7) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 . . ?
C24A C25A C20A 120.3(7) . . ?
C24A C25A H25A 119.8 . . ?
C20A C25A H25A 119.8 . . ?
O2A C26A C27A 104.6(5) . . ?
O2A C26A H26A 110.8 . . ?
C27A C26A H26A 110.8 . . ?
O2A C26A H26B 110.8 . . ?
C27A C26A H26B 110.8 . . ?
H26A C26A H26B 108.9 . . ?
C26A C27A C28A 104.8(6) . . ?
C26A C27A H27A 110.8 . . ?
C28A C27A H27A 110.8 . . ?
C26A C27A H27B 110.8 . . ?
C28A C27A H27B 110.8 . . ?
H27A C27A H27B 108.9 . . ?
C29A C28A C27A 103.2(6) . . ?
C29A C28A H28A 111.1 . . ?
C27A C28A H28A 111.1 . . ?
C29A C28A H28B 111.1 . . ?
C27A C28A H28B 111.1 . . ?
H28A C28A H28B 109.1 . . ?
O2A C29A C28A 104.1(5) . . ?
O2A C29A H29A 110.9 . . ?
C28A C29A H29A 110.9 . . ?
O2A C29A H29B 110.9 . . ?
C28A C29A H29B 110.9 . . ?
H29A C29A H29B 109.0 . . ?
O1B Na1B O2B 121.59(18) . . ?
O1B Na1B O1A 90.93(18) . . ?
O2B Na1B O1A 101.21(18) . . ?
O1B Na1B O1D 86.72(16) . . ?
O2B Na1B O1D 147.9(2) . . ?
O1A Na1B O1D 92.23(16) . . ?
O1B Na1B C1D 102.38(17) . . ?
O2B Na1B C1D 125.6(2) . . ?
O1A Na1B C1D 108.95(18) . . ?
O1D Na1B C1D 23.37(15) . . ?
O1B Na1B Na1A 46.14(12) . . ?
O2B Na1B Na1A 120.42(17) . . ?
O1A Na1B Na1A 44.79(12) . . ?
O1D Na1B Na1A 89.50(13) . . ?
C1D Na1B Na1A 112.86(14) . . ?
O1B Na1B Na1C 90.51(13) . . ?
O2B Na1B Na1C 137.90(16) . . ?
O1A Na1B Na1C 47.45(11) . . ?
O1D Na1B Na1C 44.87(12) . . ?
C1D Na1B Na1C 62.76(14) . . ?
Na1A Na1B Na1C 61.40(8) . . ?
O1B Na1B Na1D 43.47(11) . . ?
O2B Na1B Na1D 163.89(15) . . ?
O1A Na1B Na1D 86.60(13) . . ?
O1D Na1B Na1D 43.82(11) . . ?
C1D Na1B Na1D 63.22(13) . . ?
Na1A Na1B Na1D 56.52(8) . . ?
Na1C Na1B Na1D 56.92(8) . . ?
C1B O1B Na1B 135.6(4) . . ?
C1B O1B Na1D 111.5(3) . . ?
Na1B O1B Na1D 94.33(17) . . ?
C1B O1B Na1A 127.3(4) . . ?
Na1B O1B Na1A 89.30(17) . . ?
Na1D O1B Na1A 84.42(15) . . ?
C26B O2B C29B 108.0(5) . . ?
C26B O2B Na1B 129.6(4) . . ?
C29B O2B Na1B 122.2(4) . . ?
C12B N1B C19B 109.7(5) . . ?
C12B N1B C11B 112.4(5) . . ?
C19B N1B C11B 108.8(5) . . ?
O1B C1B C10B 123.4(6) . . ?
O1B C1B C2B 117.7(5) . . ?
C10B C1B C2B 118.9(6) . . ?
O1B C1B Na1D 44.3(3) . . ?
C10B C1B Na1D 96.6(4) . . ?
C2B C1B Na1D 128.9(4) . . ?
C3B C2B C1B 121.8(6) . . ?
C3B C2B H2B 119.1 . . ?
C1B C2B H2B 119.1 . . ?
C2B C3B C4B 121.0(6) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C9B C4B C5B 121.0(6) . . ?
C9B C4B C3B 118.3(6) . . ?
C5B C4B C3B 120.7(6) . . ?
C6B C5B C4B 119.0(7) . . ?
C6B C5B H5B 120.5 . . ?
C4B C5B H5B 120.5 . . ?
C5B C6B C7B 120.1(6) . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C8B C7B C6B 122.0(7) . . ?
C8B C7B H7B 119.0 . . ?
C6B C7B H7B 119.0 . . ?
C7B C8B C9B 120.3(7) . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C8B C9B C4B 117.6(6) . . ?
C8B C9B C10B 122.1(6) . . ?
C4B C9B C10B 120.2(6) . . ?
C1B C10B C9B 119.5(6) . . ?
C1B C10B C11B 122.0(5) . . ?
C9B C10B C11B 118.4(5) . . ?
N1B C11B C10B 114.9(5) . . ?
N1B C11B H11C 108.5 . . ?
C10B C11B H11C 108.5 . . ?
N1B C11B H11D 108.5 . . ?
C10B C11B H11D 108.5 . . ?
H11C C11B H11D 107.5 . . ?
N1B C12B C13B 112.3(5) . . ?
N1B C12B H12C 109.2 . . ?
C13B C12B H12C 109.2 . . ?
N1B C12B H12D 109.2 . . ?
C13B C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
C18B C13B C14B 117.6(6) . . ?
C18B C13B C12B 123.1(6) . . ?
C14B C13B C12B 119.3(6) . . ?
C15B C14B C13B 121.3(6) . . ?
C15B C14B H14B 119.4 . . ?
C13B C14B H14B 119.4 . . ?
C16B C15B C14B 120.7(7) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C15B C16B C17B 118.7(7) . . ?
C15B C16B H16B 120.6 . . ?
C17B C16B H16B 120.6 . . ?
C18B C17B C16B 120.5(7) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C17B C18B C13B 121.1(7) . . ?
C17B C18B H18B 119.4 . . ?
C13B C18B H18B 119.4 . . ?
N1B C19B C20B 111.9(5) . . ?
N1B C19B H19C 109.2 . . ?
C20B C19B H19C 109.2 . . ?
N1B C19B H19D 109.2 . . ?
C20B C19B H19D 109.2 . . ?
H19C C19B H19D 107.9 . . ?
C21B C20B C25B 118.1(7) . . ?
C21B C20B C19B 120.8(7) . . ?
C25B C20B C19B 121.1(7) . . ?
C20B C21B C22B 121.2(8) . . ?
C20B C21B H21B 119.4 . . ?
C22B C21B H21B 119.4 . . ?
C23B C22B C21B 121.1(9) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C22B C23B C24B 118.6(8) . . ?
C22B C23B H23B 120.7 . . ?
C24B C23B H23B 120.7 . . ?
C23B C24B C25B 120.9(8) . . ?
C23B C24B H24B 119.5 . . ?
C25B C24B H24B 119.5 . . ?
C20B C25B C24B 120.1(8) . . ?
C20B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
O2B C26B C27B 108.2(6) . . ?
O2B C26B H26C 110.1 . . ?
C27B C26B H26C 110.1 . . ?
O2B C26B H26D 110.1 . . ?
C27B C26B H26D 110.1 . . ?
H26C C26B H26D 108.4 . . ?
C26B C27B C28B 103.3(7) . . ?
C26B C27B H27C 111.1 . . ?
C28B C27B H27C 111.1 . . ?
C26B C27B H27D 111.1 . . ?
C28B C27B H27D 111.1 . . ?
H27C C27B H27D 109.1 . . ?
C27B C28B C29B 103.4(6) . . ?
C27B C28B H28C 111.1 . . ?
C29B C28B H28C 111.1 . . ?
C27B C28B H28D 111.1 . . ?
C29B C28B H28D 111.1 . . ?
H28C C28B H28D 109.1 . . ?
O2B C29B C28B 107.0(6) . . ?
O2B C29B H29C 110.3 . . ?
C28B C29B H29C 110.3 . . ?
O2B C29B H29D 110.3 . . ?
C28B C29B H29D 110.3 . . ?
H29C C29B H29D 108.6 . . ?
O2C Na1C O1C 122.52(17) . . ?
O2C Na1C O1D 103.52(19) . . ?
O1C Na1C O1D 94.68(17) . . ?
O2C Na1C O1A 143.84(18) . . ?
O1C Na1C O1A 87.06(16) . . ?
O1D Na1C O1A 93.12(16) . . ?
O2C Na1C C1A 119.10(19) . . ?
O1C Na1C C1A 107.10(18) . . ?
O1D Na1C C1A 105.33(17) . . ?
O1A Na1C C1A 24.76(14) . . ?
O2C Na1C C1C 100.71(17) . . ?
O1C Na1C C1C 22.98(14) . . ?
O1D Na1C C1C 108.80(17) . . ?
O1A Na1C C1C 103.94(17) . . ?
C1A Na1C C1C 118.27(19) . . ?
O2C Na1C Na1D 124.80(16) . . ?
O1C Na1C Na1D 47.41(12) . . ?
O1D Na1C Na1D 47.26(12) . . ?
O1A Na1C Na1D 90.00(13) . . ?
C1A Na1C Na1D 114.20(14) . . ?
C1C Na1C Na1D 63.91(13) . . ?
O2C Na1C Na1B 138.03(16) . . ?
O1C Na1C Na1B 93.45(13) . . ?
O1D Na1C Na1B 47.78(11) . . ?
O1A Na1C Na1B 45.42(12) . . ?
C1A Na1C Na1B 60.09(13) . . ?
C1C Na1C Na1B 116.40(13) . . ?
Na1D Na1C Na1B 63.02(8) . . ?
O2C Na1C Na1A 163.30(16) . . ?
O1C Na1C Na1A 44.44(11) . . ?
O1D Na1C Na1A 89.33(13) . . ?
O1A Na1C Na1A 43.28(11) . . ?
C1A Na1C Na1A 66.15(14) . . ?
C1C Na1C Na1A 64.54(12) . . ?
Na1D Na1C Na1A 57.56(8) . . ?
Na1B Na1C Na1A 58.67(8) . . ?
C1C O1C Na1C 115.0(3) . . ?
C1C O1C Na1A 137.9(4) . . ?
Na1C O1C Na1A 91.52(16) . . ?
C1C O1C Na1D 127.3(4) . . ?
Na1C O1C Na1D 85.89(17) . . ?
Na1A O1C Na1D 84.19(15) . . ?
C29C O2C C26C 106.9(5) . . ?
C29C O2C Na1C 121.4(4) . . ?
C26C O2C Na1C 131.7(4) . . ?
C19C N1C C12C 110.0(5) . . ?
C19C N1C C11C 109.7(5) . . ?
C12C N1C C11C 110.9(5) . . ?
O1C C1C C10C 122.8(5) . . ?
O1C C1C C2C 118.7(5) . . ?
C10C C1C C2C 118.4(5) . . ?
O1C C1C Na1C 42.0(3) . . ?
C10C C1C Na1C 107.8(4) . . ?
C2C C1C Na1C 117.6(4) . . ?
C3C C2C C1C 122.2(6) . . ?
C3C C2C H2C 118.9 . . ?
C1C C2C H2C 118.9 . . ?
C2C C3C C4C 120.7(6) . . ?
C2C C3C H3C 119.6 . . ?
C4C C3C H3C 119.6 . . ?
C3C C4C C9C 119.0(5) . . ?
C3C C4C C5C 121.6(6) . . ?
C9C C4C C5C 119.4(6) . . ?
C6C C5C C4C 121.7(6) . . ?
C6C C5C H5C 119.2 . . ?
C4C C5C H5C 119.2 . . ?
C5C C6C C7C 119.4(6) . . ?
C5C C6C H6C 120.3 . . ?
C7C C6C H6C 120.3 . . ?
C8C C7C C6C 120.4(6) . . ?
C8C C7C H7C 119.8 . . ?
C6C C7C H7C 119.8 . . ?
C7C C8C C9C 121.9(6) . . ?
C7C C8C H8C 119.1 . . ?
C9C C8C H8C 119.1 . . ?
C4C C9C C8C 117.3(5) . . ?
C4C C9C C10C 119.8(5) . . ?
C8C C9C C10C 122.9(5) . . ?
C1C C10C C9C 119.9(5) . . ?
C1C C10C C11C 122.5(5) . . ?
C9C C10C C11C 117.5(5) . . ?
N1C C11C C10C 113.0(5) . . ?
N1C C11C H11E 109.0 . . ?
C10C C11C H11E 109.0 . . ?
N1C C11C H11F 109.0 . . ?
C10C C11C H11F 109.0 . . ?
H11E C11C H11F 107.8 . . ?
N1C C12C C13C 112.3(5) . . ?
N1C C12C H12E 109.1 . . ?
C13C C12C H12E 109.1 . . ?
N1C C12C H12F 109.1 . . ?
C13C C12C H12F 109.1 . . ?
H12E C12C H12F 107.9 . . ?
C14C C13C C18C 119.1(7) . . ?
C14C C13C C12C 119.8(6) . . ?
C18C C13C C12C 121.2(6) . . ?
C13C C14C C15C 120.7(7) . . ?
C13C C14C H14C 119.6 . . ?
C15C C14C H14C 119.6 . . ?
C16C C15C C14C 118.0(7) . . ?
C16C C15C H15C 121.0 . . ?
C14C C15C H15C 121.0 . . ?
C17C C16C C15C 119.6(8) . . ?
C17C C16C H16C 120.2 . . ?
C15C C16C H16C 120.2 . . ?
C18C C17C C16C 121.5(9) . . ?
C18C C17C H17C 119.2 . . ?
C16C C17C H17C 119.2 . . ?
C17C C18C C13C 121.0(8) . . ?
C17C C18C H18C 119.5 . . ?
C13C C18C H18C 119.5 . . ?
N1C C19C C20C 114.1(5) . . ?
N1C C19C H19E 108.7 . . ?
C20C C19C H19E 108.7 . . ?
N1C C19C H19F 108.7 . . ?
C20C C19C H19F 108.7 . . ?
H19E C19C H19F 107.6 . . ?
C21C C20C C25C 118.4(6) . . ?
C21C C20C C19C 121.9(6) . . ?
C25C C20C C19C 119.7(6) . . ?
C20C C21C C22C 121.2(6) . . ?
C20C C21C H21C 119.4 . . ?
C22C C21C H21C 119.4 . . ?
C23C C22C C21C 119.6(7) . . ?
C23C C22C H22C 120.2 . . ?
C21C C22C H22C 120.2 . . ?
C24C C23C C22C 120.5(7) . . ?
C24C C23C H23C 119.8 . . ?
C22C C23C H23C 119.8 . . ?
C23C C24C C25C 119.6(7) . . ?
C23C C24C H24C 120.2 . . ?
C25C C24C H24C 120.2 . . ?
C20C C25C C24C 120.8(7) . . ?
C20C C25C H25C 119.6 . . ?
C24C C25C H25C 119.6 . . ?
O2C C26C C27C 106.7(6) . . ?
O2C C26C H26E 110.4 . . ?
C27C C26C H26E 110.4 . . ?
O2C C26C H26F 110.4 . . ?
C27C C26C H26F 110.4 . . ?
H26E C26C H26F 108.6 . . ?
C26C C27C C28C 104.6(6) . . ?
C26C C27C C28E 92.8(13) . . ?
C26C C27C H27E 110.8 . . ?
C28C C27C H27E 110.8 . . ?
C26C C27C H27F 110.8 . . ?
C28C C27C H27F 110.8 . . ?
H27E C27C H27F 108.9 . . ?
C26C C27C H27G 113.1 . . ?
C28E C27C H27G 113.1 . . ?
C26C C27C H27H 113.1 . . ?
C28E C27C H27H 113.1 . . ?
H27G C27C H27H 110.5 . . ?
C29C C28C C27C 101.9(8) . . ?
C29C C28C H28E 111.4 . . ?
C27C C28C H28E 111.4 . . ?
C29C C28C H28F 111.4 . . ?
C27C C28C H28F 111.4 . . ?
H28E C28C H28F 109.2 . . ?
C29C C28E C27C 101.4(19) . . ?
C29C C28E H28G 111.5 . . ?
C27C C28E H28G 111.5 . . ?
C29C C28E H28H 111.5 . . ?
C27C C28E H28H 111.5 . . ?
H28G C28E H28H 109.3 . . ?
O2C C29C C28E 105.8(14) . . ?
O2C C29C C28C 105.6(6) . . ?
O2C C29C H29E 110.6 . . ?
C28C C29C H29E 110.6 . . ?
O2C C29C H29F 110.6 . . ?
C28C C29C H29F 110.6 . . ?
H29E C29C H29F 108.7 . . ?
O2C C29C H29G 110.6 . . ?
C28E C29C H29G 110.6 . . ?
O2C C29C H29H 110.6 . . ?
C28E C29C H29H 110.6 . . ?
H29G C29C H29H 108.7 . . ?
O1B Na1D O2D 104.88(17) . . ?
O1B Na1D O1D 87.75(16) . . ?
O2D Na1D O1D 156.1(2) . . ?
O1B Na1D O1C 95.51(17) . . ?
O2D Na1D O1C 105.13(18) . . ?
O1D Na1D O1C 93.46(17) . . ?
O1B Na1D C1B 24.14(15) . . ?
O2D Na1D C1B 82.85(17) . . ?
O1D Na1D C1B 104.57(17) . . ?
O1C Na1D C1B 111.11(18) . . ?
O1B Na1D Na1A 47.89(12) . . ?
O2D Na1D Na1A 109.65(16) . . ?
O1D Na1D Na1A 93.90(14) . . ?
O1C Na1D Na1A 47.76(12) . . ?
C1B Na1D Na1A 64.84(14) . . ?
O1B Na1D Na1C 92.24(13) . . ?
O2D Na1D Na1C 149.07(16) . . ?
O1D Na1D Na1C 46.77(12) . . ?
O1C Na1D Na1C 46.69(12) . . ?
C1B Na1D Na1C 116.38(14) . . ?
Na1A Na1D Na1C 63.72(9) . . ?
O1B Na1D Na1B 42.20(12) . . ?
O2D Na1D Na1B 145.59(14) . . ?
O1D Na1D Na1B 46.13(11) . . ?
O1C Na1D Na1B 90.61(13) . . ?
C1B Na1D Na1B 62.85(13) . . ?
Na1A Na1D Na1B 59.56(8) . . ?
Na1C Na1D Na1B 60.06(8) . . ?
C1D O1D Na1C 131.4(4) . . ?
C1D O1D Na1D 136.2(4) . . ?
Na1C O1D Na1D 85.97(17) . . ?
C1D O1D Na1B 110.6(3) . . ?
Na1C O1D Na1B 87.34(16) . . ?
Na1D O1D Na1B 90.05(16) . . ?
C29D O2D C26D 109.9(5) . . ?
C29D O2D Na1D 105.1(4) . . ?
C26D O2D Na1D 133.3(4) . . ?
C12D N1D C19D 110.9(5) . . ?
C12D N1D C11D 109.4(4) . . ?
C19D N1D C11D 111.6(5) . . ?
O1D C1D C10D 124.4(6) . . ?
O1D C1D C2D 118.5(6) . . ?
C10D C1D C2D 117.1(6) . . ?
O1D C1D Na1B 46.0(3) . . ?
C10D C1D Na1B 144.8(4) . . ?
C2D C1D Na1B 82.3(4) . . ?
C3D C2D C1D 122.9(6) . . ?
C3D C2D H2D 118.5 . . ?
C1D C2D H2D 118.5 . . ?
C2D C3D C4D 120.9(6) . . ?
C2D C3D H3D 119.5 . . ?
C4D C3D H3D 119.5 . . ?
C5D C4D C3D 122.2(6) . . ?
C5D C4D C9D 119.6(6) . . ?
C3D C4D C9D 118.1(6) . . ?
C6D C5D C4D 122.9(7) . . ?
C6D C5D H5D 118.5 . . ?
C4D C5D H5D 118.5 . . ?
C5D C6D C7D 116.9(7) . . ?
C5D C6D H6D 121.5 . . ?
C7D C6D H6D 121.5 . . ?
C8D C7D C6D 123.0(7) . . ?
C8D C7D H7D 118.5 . . ?
C6D C7D H7D 118.5 . . ?
C7D C8D C9D 119.9(6) . . ?
C7D C8D H8D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C8D C9D C4D 117.5(6) . . ?
C8D C9D C10D 122.2(6) . . ?
C4D C9D C10D 120.3(6) . . ?
C1D C10D C9D 120.6(5) . . ?
C1D C10D C11D 120.3(6) . . ?
C9D C10D C11D 118.9(5) . . ?
N1D C11D C10D 115.7(5) . . ?
N1D C11D H11G 108.4 . . ?
C10D C11D H11G 108.4 . . ?
N1D C11D H11H 108.4 . . ?
C10D C11D H11H 108.4 . . ?
H11G C11D H11H 107.4 . . ?
N1D C12D C13D 112.8(5) . . ?
N1D C12D H12G 109.0 . . ?
C13D C12D H12G 109.0 . . ?
N1D C12D H12H 109.0 . . ?
C13D C12D H12H 109.0 . . ?
H12G C12D H12H 107.8 . . ?
C14D C13D C18D 118.7(6) . . ?
C14D C13D C12D 119.5(6) . . ?
C18D C13D C12D 121.6(6) . . ?
C15D C14D C13D 121.8(7) . . ?
C15D C14D H14D 119.1 . . ?
C13D C14D H14D 119.1 . . ?
C14D C15D C16D 119.2(8) . . ?
C14D C15D H15D 120.4 . . ?
C16D C15D H15D 120.4 . . ?
C17D C16D C15D 120.0(7) . . ?
C17D C16D H16D 120.0 . . ?
C15D C16D H16D 120.0 . . ?
C16D C17D C18D 121.1(7) . . ?
C16D C17D H17D 119.4 . . ?
C18D C17D H17D 119.4 . . ?
C13D C18D C17D 119.2(7) . . ?
C13D C18D H18D 120.4 . . ?
C17D C18D H18D 120.4 . . ?
C20D C19D N1D 114.5(9) . . ?
N1D C19D C20F 104.6(12) . . ?
N1D C19D H19I 110.8 . . ?
C20F C19D H19I 110.8 . . ?
N1D C19D H19J 110.8 . . ?
C20F C19D H19J 110.8 . . ?
H19I C19D H19J 108.9 . . ?
C20D C19D H19G 108.6 . . ?
N1D C19D H19G 108.6 . . ?
C20D C19D H19H 108.6 . . ?
N1D C19D H19H 108.6 . . ?
H19G C19D H19H 107.6 . . ?
C21D C20D C25D 118.6(11) . . ?
C21D C20D C19D 116.1(12) . . ?
C25D C20D C19D 125.2(12) . . ?
C20D C21D C22D 122.3(13) . . ?
C20D C21D H21D 118.9 . . ?
C22D C21D H21D 118.9 . . ?
C23D C22D C21D 117.9(13) . . ?
C23D C22D H22D 121.1 . . ?
C21D C22D H22D 121.1 . . ?
C24D C23D C22D 120.0(12) . . ?
C24D C23D H23D 120.0 . . ?
C22D C23D H23D 120.0 . . ?
C23D C24D C25D 120.5(13) . . ?
C23D C24D H24D 119.8 . . ?
C25D C24D H24D 119.8 . . ?
C20D C25D C24D 120.7(13) . . ?
C20D C25D H25D 119.7 . . ?
C24D C25D H25D 119.7 . . ?
C21F C20F C25F 119.0(15) . . ?
C21F C20F C19D 124.6(15) . . ?
C25F C20F C19D 116.4(15) . . ?
C20F C21F C22F 121.9(15) . . ?
C20F C21F H21F 119.1 . . ?
C22F C21F H21F 119.1 . . ?
C23F C22F C21F 116.8(16) . . ?
C23F C22F H22F 121.6 . . ?
C21F C22F H22F 121.6 . . ?
C24F C23F C22F 121.9(15) . . ?
C24F C23F H23F 119.0 . . ?
C22F C23F H23F 119.0 . . ?
C23F C24F C25F 118.5(15) . . ?
C23F C24F H24F 120.7 . . ?
C25F C24F H24F 120.7 . . ?
C20F C25F C24F 121.8(16) . . ?
C20F C25F H25F 119.1 . . ?
C24F C25F H25F 119.1 . . ?
O2D C26D C27D 105.4(7) . . ?
O2D C26D H26G 110.7 . . ?
C27D C26D H26G 110.7 . . ?
O2D C26D H26H 110.7 . . ?
C27D C26D H26H 110.7 . . ?
H26G C26D H26H 108.8 . . ?
C28D C27D C26D 102.6(6) . . ?
C28D C27D H27I 111.2 . . ?
C26D C27D H27I 111.2 . . ?
C28D C27D H27J 111.2 . . ?
C26D C27D H27J 111.2 . . ?
H27I C27D H27J 109.2 . . ?
C27D C28D C29D 100.9(6) . . ?
C27D C28D H28I 111.6 . . ?
C29D C28D H28I 111.6 . . ?
C27D C28D H28J 111.6 . . ?
C29D C28D H28J 111.6 . . ?
H28I C28D H28J 109.4 . . ?
O2D C29D C28D 105.6(7) . . ?
O2D C29D H29I 110.6 . . ?
C28D C29D H29I 110.6 . . ?
O2D C29D H29J 110.6 . . ?
C28D C29D H29J 110.6 . . ?
H29I C29D H29J 108.7 . . ?
C1T O1T C4T 102.5(12) . . ?
O1T C1T C2T 110.6(13) . . ?
O1T C1T H1TA 109.5 . . ?
C2T C1T H1TA 109.5 . . ?
O1T C1T H1TB 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
H1TA C1T H1TB 108.1 . . ?
C1T C2T C3T 102.1(11) . . ?
C1T C2T H2TA 111.4 . . ?
C3T C2T H2TA 111.4 . . ?
C1T C2T H2TB 111.4 . . ?
C3T C2T H2TB 111.4 . . ?
H2TA C2T H2TB 109.2 . . ?
C4T C3T C2T 103.7(12) . . ?
C4T C3T H3TA 111.0 . . ?
C2T C3T H3TA 111.0 . . ?
C4T C3T H3TB 111.0 . . ?
C2T C3T H3TB 111.0 . . ?
H3TA C3T H3TB 109.0 . . ?
O1T C4T C3T 109.3(13) . . ?
O1T C4T H4TA 109.8 . . ?
C3T C4T H4TA 109.8 . . ?
O1T C4T H4TB 109.8 . . ?
C3T C4T H4TB 109.8 . . ?
H4TA C4T H4TB 108.3 . . ?
C1U O1U C4U 106.4 . . ?
C2U C1U O1U 109.5 . . ?
C2U C1U H1UA 109.8 . . ?
O1U C1U H1UA 109.8 . . ?
C2U C1U H1UB 109.8 . . ?
O1U C1U H1UB 109.8 . . ?
H1UA C1U H1UB 108.2 . . ?
C1U C2U C3U 106.4 . . ?
C1U C2U H2UA 110.4 . . ?
C3U C2U H2UA 110.4 . . ?
C1U C2U H2UB 110.4 . . ?
C3U C2U H2UB 110.4 . . ?
H2UA C2U H2UB 108.6 . . ?
C2U C3U C4U 101.5 . . ?
C2U C3U H3UA 111.5 . . ?
C4U C3U H3UA 111.5 . . ?
C2U C3U H3UB 111.5 . . ?
C4U C3U H3UB 111.5 . . ?
H3UA C3U H3UB 109.3 . . ?
O1U C4U C3U 101.5 . . ?
O1U C4U H4UA 111.5 . . ?
C3U C4U H4UA 111.5 . . ?
O1U C4U H4UB 111.5 . . ?
C3U C4U H4UB 111.5 . . ?
H4UA C4U H4UB 109.3 . . ?
C1V O1V C4V 106.39(10) . . ?
C2V C1V O1V 109.5 . . ?
C2V C1V H1VA 109.8 . . ?
O1V C1V H1VA 109.8 . . ?
C2V C1V H1VB 109.8 . . ?
O1V C1V H1VB 109.8 . . ?
H1VA C1V H1VB 108.2 . . ?
C1V C2V C3V 106.41(12) . . ?
C1V C2V H2VA 110.4 . . ?
C3V C2V H2VA 110.4 . . ?
C1V C2V H2VB 110.4 . . ?
C3V C2V H2VB 110.4 . . ?
H2VA C2V H2VB 108.6 . . ?
C2V C3V C4V 101.5 . . ?
C2V C3V H3VA 111.5 . . ?
C4V C3V H3VA 111.5 . . ?
C2V C3V H3VB 111.5 . . ?
C4V C3V H3VB 111.5 . . ?
H3VA C3V H3VB 109.3 . . ?
O1V C4V C3V 101.5 . . ?
O1V C4V H4VA 111.5 . . ?
C3V C4V H4VA 111.5 . . ?
O1V C4V H4VB 111.5 . . ?
C3V C4V H4VB 111.5 . . ?
H4VA C4V H4VB 109.3 . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L1nptBn-Na
_database_code_depnum_ccdc_archive 'CCDC 2112762'
loop_
_audit_author_name
_audit_author_address
'Dawid Jedrzkiewicz'
;Wroclaw University
Poland
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C108 H104 N4 Na4 O6), 3(C4 H8 O)'
_chemical_formula_sum            'C228 H232 N8 Na8 O15'
_chemical_formula_weight         3508.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.952(2)
_cell_length_b                   23.117(5)
_cell_length_c                   64.350(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.38(2)
_cell_angle_gamma                90
_cell_volume                     19211(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10239
_cell_measurement_theta_min      3.9090
_cell_measurement_theta_max      67.6060

_exptl_crystal_description       'twinned block'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             7456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            46411
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_theta_min         3.444
_diffrn_reflns_theta_max         68.159
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.717
_diffrn_reflns_point_group_measured_fraction_full 0.867
_reflns_number_total             22743
_reflns_number_gt                21781
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_max     0.600
_reflns_Friedel_fraction_full    0.735

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4121 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         22743
_refine_ls_number_parameters     2610
_refine_ls_number_restraints     1375
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.1288
_refine_ls_wR_factor_ref         0.3641
_refine_ls_wR_factor_gt          0.3591
_refine_ls_goodness_of_fit_ref   1.681
_refine_ls_restrained_S_all      1.643
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
Na1A Na 0.8563(3) 0.51721(16) 0.60704(6) 0.0302(8) Uani 1 1 d . U . . .
O1A O 0.7009(5) 0.4763(3) 0.59666(12) 0.0307(13) Uani 1 1 d . U . . .
N1A N 0.9360(7) 0.4259(4) 0.61607(14) 0.0315(16) Uani 1 1 d . U . . .
C1A C 0.7041(8) 0.4233(4) 0.59037(17) 0.0314(17) Uani 1 1 d . U . . .
C2A C 0.6305(7) 0.4059(4) 0.57310(17) 0.0308(18) Uani 1 1 d . U . . .
C3A C 0.5513(8) 0.4426(4) 0.56528(17) 0.0327(19) Uani 1 1 d . U . . .
H3A H 0.544675 0.479592 0.571476 0.039 Uiso 1 1 calc R U . . .
C4A C 0.4827(8) 0.4270(5) 0.54893(17) 0.034(2) Uani 1 1 d . U . . .
H4A H 0.428634 0.452616 0.544168 0.041 Uiso 1 1 calc R U . . .
C5A C 0.4929(9) 0.3730(6) 0.5392(2) 0.045(2) Uani 1 1 d . U . . .
H5A H 0.446525 0.362122 0.527738 0.054 Uiso 1 1 calc R U . . .
C6A C 0.5693(9) 0.3366(5) 0.54642(19) 0.038(2) Uani 1 1 d . U . . .
H6A H 0.576155 0.300346 0.539723 0.045 Uiso 1 1 calc R U . . .
C7A C 0.6398(8) 0.3510(4) 0.56371(18) 0.0314(19) Uani 1 1 d . U . . .
C8A C 0.7168(9) 0.3106(5) 0.5720(2) 0.038(2) Uani 1 1 d . U . . .
H8A H 0.724874 0.274073 0.565509 0.046 Uiso 1 1 calc R U . . .
C9A C 0.7777(8) 0.3256(4) 0.5892(2) 0.038(2) Uani 1 1 d . U . . .
H9A H 0.826612 0.298291 0.595026 0.045 Uiso 1 1 calc R U . . .
C10A C 0.7710(8) 0.3817(4) 0.59916(19) 0.033(2) Uani 1 1 d . U . . .
C11A C 0.8369(8) 0.3937(5) 0.61862(19) 0.038(2) Uani 1 1 d . U . . .
H11A H 0.854350 0.356340 0.625545 0.045 Uiso 1 1 calc R U . . .
H11B H 0.795517 0.416271 0.628085 0.045 Uiso 1 1 calc R U . . .
C12A C 0.9865(10) 0.4406(5) 0.63620(18) 0.038(2) Uani 1 1 d . U . . .
H12A H 0.939295 0.466653 0.643167 0.046 Uiso 1 1 calc R U . . .
H12B H 1.048925 0.463443 0.633657 0.046 Uiso 1 1 calc R U . . .
C13A C 1.0196(9) 0.3937(5) 0.65151(17) 0.037(2) Uani 1 1 d . U . . .
C14A C 1.1135(10) 0.3660(6) 0.6507(2) 0.049(3) Uani 1 1 d . U . . .
H14A H 1.157678 0.376082 0.640139 0.058 Uiso 1 1 calc R U . . .
C15A C 1.1439(10) 0.3238(6) 0.6650(3) 0.053(3) Uani 1 1 d . U . . .
H15A H 1.210680 0.307014 0.664752 0.063 Uiso 1 1 calc R U . . .
C16A C 1.0781(10) 0.3055(5) 0.6799(2) 0.044(2) Uani 1 1 d . U . . .
H16A H 1.098042 0.275009 0.689216 0.053 Uiso 1 1 calc R U . . .
C17A C 0.9833(10) 0.3325(6) 0.6807(2) 0.044(2) Uani 1 1 d . U . . .
H17A H 0.937392 0.320337 0.690648 0.053 Uiso 1 1 calc R U . . .
C18A C 0.9543(8) 0.3778(5) 0.66695(18) 0.038(2) Uani 1 1 d . U . . .
H18A H 0.890631 0.397554 0.668091 0.046 Uiso 1 1 calc R U . . .
C19A C 1.0024(8) 0.3918(4) 0.60361(19) 0.035(2) Uani 1 1 d . U . . .
H19A H 0.960156 0.376559 0.591341 0.042 Uiso 1 1 calc R U . . .
H19B H 1.028734 0.358216 0.611978 0.042 Uiso 1 1 calc R U . . .
C20A C 1.0947(8) 0.4248(4) 0.59600(17) 0.0314(19) Uani 1 1 d . U . . .
C21A C 1.0865(8) 0.4816(5) 0.58975(18) 0.035(2) Uani 1 1 d . U . . .
H21A H 1.023942 0.502219 0.591160 0.042 Uiso 1 1 calc R U . . .
C22A C 1.1716(9) 0.5098(5) 0.58117(18) 0.037(2) Uani 1 1 d . U . . .
H22A H 1.165393 0.548841 0.576678 0.044 Uiso 1 1 calc R U . . .
C23A C 1.2652(8) 0.4794(5) 0.57936(17) 0.034(2) Uani 1 1 d . U . . .
H23A H 1.323484 0.498392 0.574362 0.040 Uiso 1 1 calc R U . . .
C24A C 1.2704(8) 0.4222(5) 0.58493(17) 0.034(2) Uani 1 1 d . U . . .
H24A H 1.330920 0.400466 0.582772 0.041 Uiso 1 1 calc R U . . .
C25A C 1.1857(8) 0.3953(5) 0.59393(18) 0.034(2) Uani 1 1 d . U . . .
H25A H 1.192016 0.356358 0.598582 0.041 Uiso 1 1 calc R U . . .
Na1B Na 0.7769(3) 0.64579(16) 0.59759(6) 0.0283(7) Uani 1 1 d . U . . .
O1B O 0.8560(5) 0.5774(3) 0.57939(11) 0.0290(13) Uani 1 1 d . U . . .
N1B N 0.8685(6) 0.7181(4) 0.57648(13) 0.0286(15) Uani 1 1 d . U . . .
C1B C 0.9136(7) 0.5831(4) 0.56348(15) 0.0261(16) Uani 1 1 d . U . . .
C2B C 0.9216(7) 0.5365(4) 0.54844(16) 0.0270(17) Uani 1 1 d . U . . .
C3B C 0.8753(8) 0.4815(5) 0.55212(19) 0.035(2) Uani 1 1 d . U . . .
H3B H 0.841745 0.475381 0.564555 0.042 Uiso 1 1 calc R U . . .
C4B C 0.8791(8) 0.4382(4) 0.53801(17) 0.0313(19) Uani 1 1 d . U . . .
H4B H 0.849739 0.401621 0.540866 0.038 Uiso 1 1 calc R U . . .
C5B C 0.9254(9) 0.4464(5) 0.51932(19) 0.039(2) Uani 1 1 d . U . . .
H5B H 0.923752 0.416491 0.509193 0.046 Uiso 1 1 calc R U . . .
C6B C 0.9737(8) 0.4984(5) 0.51562(17) 0.0326(19) Uani 1 1 d . U . . .
H6B H 1.008438 0.503311 0.503262 0.039 Uiso 1 1 calc R U . . .
C7B C 0.9715(8) 0.5446(5) 0.53034(17) 0.034(2) Uani 1 1 d . U . . .
C8B C 1.0233(8) 0.5977(5) 0.52721(18) 0.037(2) Uani 1 1 d . U . . .
H8B H 1.060077 0.603127 0.515140 0.045 Uiso 1 1 calc R U . . .
C9B C 1.0202(8) 0.6407(5) 0.54146(17) 0.034(2) Uani 1 1 d . U . . .
H9B H 1.056042 0.675678 0.539221 0.041 Uiso 1 1 calc R U . . .
C10B C 0.9644(7) 0.6352(4) 0.55991(15) 0.0238(16) Uani 1 1 d . U . . .
C11B C 0.9681(7) 0.6862(4) 0.57475(17) 0.0296(18) Uani 1 1 d . U . . .
H11C H 0.992607 0.672123 0.588802 0.036 Uiso 1 1 calc R U . . .
H11D H 1.020281 0.713979 0.570318 0.036 Uiso 1 1 calc R U . . .
C12B C 0.8903(8) 0.7727(5) 0.58730(18) 0.037(2) Uani 1 1 d . U . . .
H12C H 0.826611 0.796552 0.586176 0.044 Uiso 1 1 calc R U . . .
H12D H 0.943691 0.793754 0.580062 0.044 Uiso 1 1 calc R U . . .
C13B C 0.9269(8) 0.7673(4) 0.60990(17) 0.0333(19) Uani 1 1 d . U . . .
C14B C 1.0292(9) 0.7773(6) 0.6170(2) 0.047(3) Uani 1 1 d . U . . .
H14B H 1.077373 0.788428 0.607336 0.056 Uiso 1 1 calc R U . . .
C15B C 1.0628(11) 0.7714(7) 0.6379(2) 0.056(3) Uani 1 1 d . U . . .
H15B H 1.132350 0.780107 0.642584 0.067 Uiso 1 1 calc R U . . .
C16B C 0.9927(13) 0.7523(6) 0.6520(2) 0.056(3) Uani 1 1 d . U . . .
H16B H 1.015495 0.745342 0.666130 0.067 Uiso 1 1 calc R U . . .
C17B C 0.8900(13) 0.7438(6) 0.6451(2) 0.052(3) Uani 1 1 d . U . . .
H17B H 0.841570 0.732991 0.654733 0.063 Uiso 1 1 calc R U . . .
C18B C 0.8572(9) 0.7509(5) 0.62430(19) 0.039(2) Uani 1 1 d . U . . .
H18B H 0.786567 0.744486 0.619787 0.047 Uiso 1 1 calc R U . . .
C19B C 0.8213(9) 0.7310(5) 0.55535(18) 0.038(2) Uani 1 1 d . U . . .
H19C H 0.811143 0.694336 0.547513 0.046 Uiso 1 1 calc R U . . .
H19D H 0.869494 0.755374 0.547936 0.046 Uiso 1 1 calc R U . . .
C20B C 0.7175(8) 0.7621(4) 0.55565(17) 0.0322(19) Uani 1 1 d . U . . .
C21B C 0.6986(9) 0.8123(5) 0.5452(2) 0.040(2) Uani 1 1 d . U . . .
H21B H 0.751444 0.827126 0.537250 0.048 Uiso 1 1 calc R U . . .
C22B C 0.6066(9) 0.8440(5) 0.54538(18) 0.039(2) Uani 1 1 d . U . . .
H22B H 0.596860 0.879412 0.538020 0.046 Uiso 1 1 calc R U . . .
C23B C 0.5296(9) 0.8205(5) 0.55699(18) 0.038(2) Uani 1 1 d . U . . .
H23B H 0.465305 0.840067 0.557344 0.046 Uiso 1 1 calc R U . . .
C24B C 0.5451(8) 0.7701(5) 0.56781(19) 0.036(2) Uani 1 1 d . U . . .
H24B H 0.492359 0.755492 0.575866 0.043 Uiso 1 1 calc R U . . .
C25B C 0.6393(8) 0.7395(4) 0.56709(18) 0.034(2) Uani 1 1 d . U . . .
H25B H 0.649313 0.703857 0.574317 0.041 Uiso 1 1 calc R U . . .
Na1C Na 0.6284(3) 0.54556(17) 0.61449(6) 0.0314(8) Uani 1 1 d . U . . .
O1C O 0.7859(5) 0.5869(3) 0.62707(10) 0.0259(12) Uani 1 1 d . U . . .
O2C O 0.4911(6) 0.5000(3) 0.62658(15) 0.0416(18) Uani 1 1 d . U . . .
N1C N 0.6605(7) 0.5358(5) 0.68047(15) 0.0380(18) Uani 1 1 d . U . . .
C1C C 0.8398(8) 0.5935(4) 0.64537(16) 0.0306(17) Uani 1 1 d . U . . .
C2C C 0.9516(8) 0.6015(5) 0.64542(19) 0.038(2) Uani 1 1 d . U . . .
C3C C 1.0067(9) 0.6029(4) 0.62735(18) 0.035(2) Uani 1 1 d . U . . .
H3C H 0.969129 0.598411 0.614189 0.041 Uiso 1 1 calc R U . . .
C4C C 1.1090(9) 0.6102(5) 0.62783(19) 0.038(2) Uani 1 1 d . U . . .
H4C H 1.141698 0.612253 0.615128 0.046 Uiso 1 1 calc R U . . .
C5C C 1.1684(11) 0.6148(7) 0.6467(2) 0.050(3) Uani 1 1 d . U . . .
H5C H 1.241563 0.618616 0.646961 0.060 Uiso 1 1 calc R U . . .
C6C C 1.1200(9) 0.6139(6) 0.6650(2) 0.047(3) Uani 1 1 d . U . . .
H6C H 1.160584 0.616461 0.677927 0.057 Uiso 1 1 calc R U . . .
C7C C 1.0103(11) 0.6091(7) 0.6651(2) 0.055(3) Uani 1 1 d . U . . .
C8C C 0.9578(13) 0.6126(9) 0.6839(3) 0.068(4) Uani 1 1 d . U . . .
H8C H 0.994928 0.622955 0.696647 0.082 Uiso 1 1 calc R U . . .
C9C C 0.8549(12) 0.6011(9) 0.6833(2) 0.061(4) Uani 1 1 d . U . . .
H9C H 0.822620 0.598334 0.696040 0.073 Uiso 1 1 calc R U . . .
C10C C 0.7942(9) 0.5932(7) 0.66430(19) 0.048(3) Uani 1 1 d . U . . .
C11C C 0.6799(10) 0.5839(6) 0.66607(18) 0.045(2) Uani 1 1 d . U . . .
H11E H 0.648968 0.619896 0.671184 0.054 Uiso 1 1 calc R U . . .
H11F H 0.645940 0.575263 0.652114 0.054 Uiso 1 1 calc R U . . .
C12C C 0.5528(9) 0.5351(7) 0.68544(18) 0.047(3) Uani 1 1 d . U . . .
H12E H 0.542584 0.502579 0.695098 0.056 Uiso 1 1 calc R U . . .
H12F H 0.508314 0.527877 0.672497 0.056 Uiso 1 1 calc R U . . .
C13C C 0.5182(6) 0.5904(3) 0.69525(12) 0.044(2) Uani 1 1 d G U . . .
C14C C 0.5789(5) 0.6155(4) 0.71159(12) 0.049(3) Uani 1 1 d G U . . .
H14C H 0.641257 0.597242 0.716834 0.059 Uiso 1 1 calc R U . . .
C15C C 0.5482(7) 0.6672(4) 0.72025(13) 0.055(3) Uani 1 1 d G U . . .
H15C H 0.589683 0.684326 0.731419 0.066 Uiso 1 1 calc R U . . .
C16C C 0.4569(8) 0.6938(3) 0.71258(15) 0.061(3) Uani 1 1 d G U . . .
H16C H 0.436012 0.729196 0.718503 0.073 Uiso 1 1 calc R U . . .
C17C C 0.3963(6) 0.6688(4) 0.69624(15) 0.060(3) Uani 1 1 d G U . . .
H17C H 0.333913 0.686983 0.691001 0.072 Uiso 1 1 calc R U . . .
C18C C 0.4269(5) 0.6170(4) 0.68758(12) 0.047(3) Uani 1 1 d G U . . .
H18C H 0.385485 0.599899 0.676415 0.056 Uiso 1 1 calc R U . . .
C19C C 0.691(2) 0.4823(10) 0.6715(3) 0.036(4) Uani 0.74(5) 1 d . U P A 1
H19E H 0.758387 0.487395 0.665489 0.043 Uiso 0.74(5) 1 calc R U P A 1
H19F H 0.639083 0.471324 0.660010 0.043 Uiso 0.74(5) 1 calc R U P A 1
C20C C 0.6992(14) 0.4349(8) 0.6875(3) 0.042(4) Uani 0.74(5) 1 d D U P A 1
C21C C 0.747(2) 0.4429(8) 0.7072(3) 0.056(5) Uani 0.74(5) 1 d D U P A 1
H21C H 0.775279 0.479578 0.711185 0.067 Uiso 0.74(5) 1 calc R U P A 1
C22C C 0.754(2) 0.3964(8) 0.7215(4) 0.064(6) Uani 0.74(5) 1 d D U P A 1
H22C H 0.772804 0.403903 0.735767 0.077 Uiso 0.74(5) 1 calc R U P A 1
C23C C 0.7349(19) 0.3406(8) 0.7151(3) 0.063(5) Uani 0.74(5) 1 d D U P A 1
H23C H 0.746079 0.308952 0.724465 0.075 Uiso 0.74(5) 1 calc R U P A 1
C24C C 0.6985(18) 0.3323(9) 0.6947(4) 0.058(5) Uani 0.74(5) 1 d D U P A 1
H24C H 0.689102 0.293989 0.689463 0.070 Uiso 0.74(5) 1 calc R U P A 1
C25C C 0.6752(19) 0.3789(9) 0.6814(3) 0.057(5) Uani 0.74(5) 1 d D U P A 1
H25C H 0.642044 0.372053 0.667971 0.068 Uiso 0.74(5) 1 calc R U P A 1
C19I C 0.691(8) 0.472(3) 0.6753(12) 0.039(8) Uani 0.26(5) 1 d . U P A 2
H19G H 0.637908 0.458318 0.664564 0.047 Uiso 0.26(5) 1 calc R U P A 2
H19H H 0.756449 0.474911 0.668234 0.047 Uiso 0.26(5) 1 calc R U P A 2
C20I C 0.708(5) 0.421(2) 0.6910(6) 0.049(9) Uani 0.26(5) 1 d DG U P A 2
C21I C 0.722(4) 0.4381(14) 0.7118(6) 0.048(10) Uani 0.26(5) 1 d DG U P A 2
H21I H 0.735164 0.477589 0.715125 0.058 Uiso 0.26(5) 1 calc R U P A 2
C22I C 0.716(4) 0.3975(16) 0.7276(5) 0.046(10) Uani 0.26(5) 1 d DG U P A 2
H22I H 0.725559 0.409240 0.741730 0.055 Uiso 0.26(5) 1 calc R U P A 2
C23I C 0.697(5) 0.3398(14) 0.7226(7) 0.064(11) Uani 0.26(5) 1 d DG U P A 2
H23I H 0.692852 0.312073 0.733431 0.077 Uiso 0.26(5) 1 calc R U P A 2
C24I C 0.683(4) 0.3227(15) 0.7019(8) 0.053(10) Uani 0.26(5) 1 d DG U P A 2
H24I H 0.669750 0.283254 0.698527 0.064 Uiso 0.26(5) 1 calc R U P A 2
C25I C 0.689(4) 0.363(2) 0.6861(6) 0.055(10) Uani 0.26(5) 1 d DG U P A 2
H25I H 0.679354 0.351603 0.671922 0.067 Uiso 0.26(5) 1 calc R U P A 2
C26C C 0.3924(8) 0.5248(5) 0.62978(19) 0.037(2) Uani 1 1 d . U . . .
H26A H 0.358719 0.538795 0.616388 0.045 Uiso 1 1 calc R U . . .
H26B H 0.400764 0.557931 0.639505 0.045 Uiso 1 1 calc R U . . .
C27C C 0.3271(9) 0.4783(5) 0.6388(2) 0.042(2) Uani 1 1 d . U . . .
H27A H 0.265911 0.469170 0.629202 0.051 Uiso 1 1 calc R U . . .
H27B H 0.303448 0.490528 0.652397 0.051 Uiso 1 1 calc R U . . .
C28C C 0.4015(9) 0.4251(5) 0.6415(2) 0.045(3) Uani 1 1 d . U . . .
H28A H 0.435017 0.422990 0.655787 0.054 Uiso 1 1 calc R U . . .
H28B H 0.364279 0.388475 0.638153 0.054 Uiso 1 1 calc R U . . .
C29C C 0.4792(9) 0.4377(5) 0.6259(2) 0.042(2) Uani 1 1 d . U . . .
H29A H 0.545849 0.418217 0.629812 0.050 Uiso 1 1 calc R U . . .
H29B H 0.453300 0.424808 0.611768 0.050 Uiso 1 1 calc R U . . .
Na1D Na 0.6910(3) 0.54282(17) 0.56588(6) 0.0309(8) Uani 1 1 d . U . . .
O1D O 0.6100(5) 0.6071(3) 0.58575(11) 0.0285(13) Uani 1 1 d . U . . .
O2D O 0.6810(6) 0.5505(4) 0.52894(13) 0.0412(16) Uani 1 1 d . U . . .
N1D N 0.4042(7) 0.6277(4) 0.53067(14) 0.0328(17) Uani 1 1 d . U . . .
C1D C 0.5131(8) 0.6278(4) 0.58654(17) 0.0294(17) Uani 1 1 d . U . . .
C2D C 0.4798(8) 0.6543(5) 0.60512(16) 0.0335(19) Uani 1 1 d . U . . .
C3D C 0.5557(9) 0.6667(4) 0.62203(16) 0.0330(19) Uani 1 1 d . U . . .
H3D H 0.625671 0.654923 0.621413 0.040 Uiso 1 1 calc R U . . .
C4D C 0.5244(10) 0.6968(5) 0.63949(18) 0.039(2) Uani 1 1 d . U . . .
H4D H 0.573899 0.704723 0.650800 0.046 Uiso 1 1 calc R U . . .
C5D C 0.4261(10) 0.7146(5) 0.64056(18) 0.042(2) Uani 1 1 d . U . . .
H5D H 0.406635 0.733900 0.652692 0.050 Uiso 1 1 calc R U . . .
C6D C 0.3527(9) 0.7049(5) 0.6240(2) 0.041(2) Uani 1 1 d . U . . .
H6D H 0.284058 0.718718 0.624885 0.049 Uiso 1 1 calc R U . . .
C7D C 0.3778(9) 0.6748(4) 0.60586(17) 0.0341(19) Uani 1 1 d . U . . .
C8D C 0.3066(8) 0.6673(5) 0.58960(19) 0.037(2) Uani 1 1 d . U . . .
H8D H 0.237063 0.678891 0.590887 0.045 Uiso 1 1 calc R U . . .
C9D C 0.3335(8) 0.6427(4) 0.57100(18) 0.0325(19) Uani 1 1 d . U . . .
H9D H 0.283018 0.638629 0.559581 0.039 Uiso 1 1 calc R U . . .
C10D C 0.4382(7) 0.6237(4) 0.56918(17) 0.0292(17) Uani 1 1 d . U . . .
C11D C 0.4694(8) 0.6027(5) 0.54849(17) 0.0329(19) Uani 1 1 d . U . . .
H11G H 0.542703 0.613059 0.547095 0.040 Uiso 1 1 calc R U . . .
H11H H 0.463859 0.559979 0.547997 0.040 Uiso 1 1 calc R U . . .
C12D C 0.4239(9) 0.6892(5) 0.5288(2) 0.041(2) Uani 1 1 d . U . . .
H12G H 0.483132 0.695033 0.520184 0.049 Uiso 1 1 calc R U . . .
H12H H 0.443402 0.705307 0.542836 0.049 Uiso 1 1 calc R U . . .
C13D C 0.3316(9) 0.7217(5) 0.51920(18) 0.038(2) Uani 1 1 d . U . . .
C14D C 0.2337(8) 0.6982(5) 0.51465(16) 0.035(2) Uani 1 1 d . U . . .
H14D H 0.223525 0.658164 0.517213 0.042 Uiso 1 1 calc R U . . .
C15D C 0.1521(9) 0.7301(5) 0.50668(19) 0.039(2) Uani 1 1 d . U . . .
H15D H 0.086705 0.712216 0.503520 0.046 Uiso 1 1 calc R U . . .
C16D C 0.1640(10) 0.7892(5) 0.50312(19) 0.042(2) Uani 1 1 d . U . . .
H16D H 0.107465 0.811094 0.497026 0.050 Uiso 1 1 calc R U . . .
C17D C 0.2578(10) 0.8160(5) 0.5084(2) 0.041(2) Uani 1 1 d . U . . .
H17D H 0.265142 0.856704 0.507285 0.050 Uiso 1 1 calc R U . . .
C18D C 0.3428(10) 0.7806(5) 0.51568(19) 0.041(2) Uani 1 1 d . U . . .
H18D H 0.409289 0.797691 0.518177 0.049 Uiso 1 1 calc R U . . .
C19D C 0.4110(8) 0.5965(5) 0.51135(17) 0.0337(19) Uani 1 1 d . U . . .
H19I H 0.484856 0.588520 0.509463 0.040 Uiso 1 1 calc R U . . .
H19J H 0.384076 0.621400 0.499660 0.040 Uiso 1 1 calc R U . . .
C20D C 0.3523(7) 0.5399(4) 0.51022(17) 0.0307(19) Uani 1 1 d . U . . .
C21D C 0.2774(8) 0.5268(5) 0.52372(17) 0.0328(19) Uani 1 1 d . U . . .
H21D H 0.261644 0.554223 0.534006 0.039 Uiso 1 1 calc R U . . .
C22D C 0.2247(9) 0.4745(5) 0.52253(18) 0.037(2) Uani 1 1 d . U . . .
H22D H 0.175908 0.465946 0.532390 0.045 Uiso 1 1 calc R U . . .
C23D C 0.2426(9) 0.4344(5) 0.50706(19) 0.041(2) Uani 1 1 d . U . . .
H23D H 0.204728 0.399233 0.505950 0.049 Uiso 1 1 calc R U . . .
C24D C 0.3178(10) 0.4471(6) 0.4931(2) 0.046(3) Uani 1 1 d . U . . .
H24D H 0.330246 0.420255 0.482423 0.055 Uiso 1 1 calc R U . . .
C25D C 0.3737(9) 0.4977(5) 0.49469(17) 0.037(2) Uani 1 1 d . U . . .
H25D H 0.426386 0.504811 0.485517 0.045 Uiso 1 1 calc R U . . .
C26D C 0.6567(10) 0.5060(5) 0.5137(2) 0.043(2) Uani 1 1 d . U . . .
H26C H 0.580757 0.501095 0.511533 0.052 Uiso 1 1 calc R U . . .
H26D H 0.687274 0.468732 0.518676 0.052 Uiso 1 1 calc R U . . .
C27D C 0.6994(10) 0.5229(7) 0.4940(2) 0.051(3) Uani 1 1 d . U . . .
H27C H 0.655430 0.508728 0.481817 0.061 Uiso 1 1 calc R U . . .
H27D H 0.770747 0.508178 0.493257 0.061 Uiso 1 1 calc R U . . .
C28D C 0.6977(9) 0.5886(7) 0.49527(19) 0.048(3) Uani 1 1 d . U . . .
H28C H 0.752045 0.605740 0.487155 0.057 Uiso 1 1 calc R U . . .
H28D H 0.629476 0.604078 0.489953 0.057 Uiso 1 1 calc R U . . .
C29D C 0.7188(9) 0.6012(5) 0.51837(19) 0.039(2) Uani 1 1 d . U . . .
H29C H 0.793815 0.606748 0.521970 0.046 Uiso 1 1 calc R U . . .
H29D H 0.681486 0.636406 0.522316 0.046 Uiso 1 1 calc R U . . .
Na1E Na 0.3891(3) 0.68188(16) 0.35480(6) 0.0293(7) Uani 1 1 d . U . . .
O1E O 0.2530(5) 0.7367(3) 0.36327(11) 0.0296(13) Uani 1 1 d . U . . .
N1E N 0.2858(6) 0.5994(4) 0.34608(14) 0.0306(16) Uani 1 1 d . U . . .
C1E C 0.1767(7) 0.7074(4) 0.37099(16) 0.0268(16) Uani 1 1 d . U . . .
C2E C 0.1246(7) 0.7313(4) 0.38787(16) 0.0290(18) Uani 1 1 d . U . . .
C3E C 0.1384(7) 0.7896(4) 0.39404(17) 0.0289(18) Uani 1 1 d . U . . .
H3E H 0.182078 0.813337 0.386459 0.035 Uiso 1 1 calc R U . . .
C4E C 0.0925(10) 0.8133(5) 0.41022(19) 0.041(2) Uani 1 1 d . U . . .
H4E H 0.102015 0.853008 0.413646 0.049 Uiso 1 1 calc R U . . .
C5E C 0.0293(8) 0.7771(5) 0.42203(17) 0.035(2) Uani 1 1 d . U . . .
H5E H 0.000387 0.792548 0.433978 0.042 Uiso 1 1 calc R U . . .
C6E C 0.0097(7) 0.7222(5) 0.41670(16) 0.0315(19) Uani 1 1 d . U . . .
H6E H -0.034645 0.699717 0.424588 0.038 Uiso 1 1 calc R U . . .
C7E C 0.0555(7) 0.6963(4) 0.39896(16) 0.0286(18) Uani 1 1 d . U . . .
C8E C 0.0310(8) 0.6394(4) 0.39132(17) 0.0313(19) Uani 1 1 d . U . . .
H8E H -0.015015 0.615512 0.398299 0.038 Uiso 1 1 calc R U . . .
C9E C 0.0731(8) 0.6200(4) 0.37436(17) 0.0325(19) Uani 1 1 d . U . . .
H9E H 0.053714 0.582598 0.369315 0.039 Uiso 1 1 calc R U . . .
C10E C 0.1454(7) 0.6520(4) 0.36337(16) 0.0278(18) Uani 1 1 d . U . . .
C11E C 0.1847(8) 0.6286(5) 0.34359(17) 0.034(2) Uani 1 1 d . U . . .
H11I H 0.132974 0.600946 0.337302 0.041 Uiso 1 1 calc R U . . .
H11J H 0.189635 0.661032 0.333665 0.041 Uiso 1 1 calc R U . . .
C12E C 0.3291(8) 0.5864(4) 0.32593(17) 0.0328(19) Uani 1 1 d . U . . .
H12I H 0.395836 0.566066 0.328940 0.039 Uiso 1 1 calc R U . . .
H12J H 0.344455 0.623598 0.319200 0.039 Uiso 1 1 calc R U . . .
C13E C 0.2625(8) 0.5501(4) 0.31017(16) 0.0316(19) Uani 1 1 d . U . . .
C14E C 0.2699(10) 0.4897(5) 0.3106(2) 0.042(2) Uani 1 1 d . U . . .
H14E H 0.314770 0.471374 0.320932 0.051 Uiso 1 1 calc R U . . .
C15E C 0.2131(11) 0.4565(5) 0.2961(2) 0.048(3) Uani 1 1 d . U . . .
H15E H 0.218169 0.415547 0.296892 0.057 Uiso 1 1 calc R U . . .
C16E C 0.1485(11) 0.4814(6) 0.2805(2) 0.049(3) Uani 1 1 d . U . . .
H16E H 0.110528 0.457951 0.270469 0.059 Uiso 1 1 calc R U . . .
C17E C 0.1401(11) 0.5416(6) 0.2796(2) 0.051(3) Uani 1 1 d . U . . .
H17E H 0.095817 0.559041 0.268948 0.061 Uiso 1 1 calc R U . . .
C18E C 0.1956(10) 0.5763(5) 0.29414(19) 0.040(2) Uani 1 1 d . U . . .
H18E H 0.189103 0.617206 0.293435 0.048 Uiso 1 1 calc R U . . .
C19E C 0.2774(8) 0.5462(4) 0.35858(17) 0.0320(19) Uani 1 1 d . U . . .
H19K H 0.233970 0.518116 0.350255 0.038 Uiso 1 1 calc R U . . .
H19L H 0.240664 0.555905 0.371065 0.038 Uiso 1 1 calc R U . . .
C20E C 0.3767(8) 0.5176(5) 0.36557(18) 0.033(2) Uani 1 1 d . U . . .
C21E C 0.4670(9) 0.5493(5) 0.37241(18) 0.038(2) Uani 1 1 d . U . . .
H21E H 0.466482 0.590291 0.371521 0.045 Uiso 1 1 calc R U . . .
C22E C 0.5538(8) 0.5216(5) 0.38019(19) 0.038(2) Uani 1 1 d . U . . .
H22E H 0.613390 0.543601 0.384667 0.046 Uiso 1 1 calc R U . . .
C23E C 0.5569(9) 0.4623(5) 0.38169(19) 0.037(2) Uani 1 1 d . U . . .
H23E H 0.618847 0.443857 0.387100 0.045 Uiso 1 1 calc R U . . .
C24E C 0.4699(9) 0.4284(4) 0.37535(18) 0.036(2) Uani 1 1 d . U . . .
H24E H 0.471460 0.387431 0.376415 0.044 Uiso 1 1 calc R U . . .
C25E C 0.3818(8) 0.4575(5) 0.36747(19) 0.036(2) Uani 1 1 d . U . . .
H25E H 0.322021 0.435449 0.363164 0.043 Uiso 1 1 calc R U . . .
Na1F Na 0.5506(3) 0.78368(16) 0.36376(6) 0.0285(7) Uani 1 1 d . U . . .
O1F O 0.4941(5) 0.7085(3) 0.38295(10) 0.0266(12) Uani 1 1 d . U . . .
N1F N 0.7165(6) 0.7737(3) 0.38560(13) 0.0259(14) Uani 1 1 d . U . . .
C1F C 0.5436(7) 0.6812(4) 0.39874(14) 0.0255(16) Uani 1 1 d . U . . .
C2F C 0.4825(7) 0.6491(4) 0.41324(15) 0.0255(16) Uani 1 1 d . U . . .
C3F C 0.3742(9) 0.6456(4) 0.41028(19) 0.037(2) Uani 1 1 d . U . . .
H3F H 0.339818 0.663110 0.398309 0.044 Uiso 1 1 calc R U . . .
C4F C 0.3165(8) 0.6176(4) 0.42421(18) 0.034(2) Uani 1 1 d . U . . .
H4F H 0.243436 0.614976 0.421738 0.041 Uiso 1 1 calc R U . . .
C5F C 0.3654(9) 0.5935(5) 0.4416(2) 0.039(2) Uani 1 1 d . U . . .
H5F H 0.325025 0.575043 0.451441 0.047 Uiso 1 1 calc R U . . .
C6F C 0.4718(8) 0.5950(4) 0.44549(16) 0.0322(19) Uani 1 1 d . U . . .
H6F H 0.502902 0.577411 0.457767 0.039 Uiso 1 1 calc R U . . .
C7F C 0.5364(8) 0.6228(4) 0.43122(17) 0.0320(19) Uani 1 1 d . U . . .
C8F C 0.6428(8) 0.6237(5) 0.43398(17) 0.036(2) Uani 1 1 d . U . . .
H8F H 0.677839 0.604007 0.445400 0.044 Uiso 1 1 calc R U . . .
C9F C 0.6980(8) 0.6538(4) 0.41984(16) 0.0318(19) Uani 1 1 d . U . . .
H9F H 0.771121 0.656399 0.422359 0.038 Uiso 1 1 calc R U . . .
C10F C 0.6513(8) 0.6806(4) 0.40209(16) 0.0293(18) Uani 1 1 d . U . . .
C11F C 0.7207(7) 0.7091(4) 0.38715(16) 0.0263(17) Uani 1 1 d . U . . .
H11K H 0.793107 0.697855 0.391296 0.032 Uiso 1 1 calc R U . . .
H11L H 0.702980 0.693028 0.373069 0.032 Uiso 1 1 calc R U . . .
C12F C 0.8084(8) 0.7948(4) 0.37473(18) 0.0327(19) Uani 1 1 d . U . . .
H12K H 0.872774 0.780141 0.382189 0.039 Uiso 1 1 calc R U . . .
H12L H 0.810434 0.837630 0.375235 0.039 Uiso 1 1 calc R U . . .
C13F C 0.8040(9) 0.7753(5) 0.35234(18) 0.038(2) Uani 1 1 d . U . . .
C14F C 0.8648(9) 0.7315(5) 0.3452(2) 0.042(2) Uani 1 1 d . U . . .
H14F H 0.910834 0.711818 0.355047 0.050 Uiso 1 1 calc R U . . .
C15F C 0.8620(12) 0.7151(9) 0.3250(2) 0.063(3) Uani 1 1 d . U . . .
H15F H 0.904387 0.684284 0.320788 0.076 Uiso 1 1 calc R U . . .
C16F C 0.7962(15) 0.7441(8) 0.3104(3) 0.065(3) Uani 1 1 d . U . . .
H16F H 0.794073 0.733793 0.296073 0.079 Uiso 1 1 calc R U . . .
C17F C 0.7335(12) 0.7883(7) 0.3170(2) 0.054(3) Uani 1 1 d . U . . .
H17F H 0.687306 0.807091 0.306995 0.065 Uiso 1 1 calc R U . . .
C18F C 0.7360(9) 0.8057(6) 0.33743(19) 0.042(2) Uani 1 1 d . U . . .
H18F H 0.694232 0.836850 0.341560 0.051 Uiso 1 1 calc R U . . .
C19F C 0.7176(9) 0.8000(4) 0.40625(16) 0.0326(19) Uani 1 1 d . U . . .
H19M H 0.780158 0.786715 0.414716 0.039 Uiso 1 1 calc R U . . .
H19N H 0.656399 0.786170 0.413154 0.039 Uiso 1 1 calc R U . . .
C20F C 0.7166(7) 0.8651(4) 0.40595(17) 0.0298(18) Uani 1 1 d . U . . .
C21F C 0.7846(11) 0.8981(5) 0.4185(2) 0.045(3) Uani 1 1 d . U . . .
H21F H 0.836729 0.879924 0.427427 0.055 Uiso 1 1 calc R U . . .
C22F C 0.7766(12) 0.9597(6) 0.4181(2) 0.053(3) Uani 1 1 d . U . . .
H22F H 0.822678 0.982187 0.427045 0.064 Uiso 1 1 calc R U . . .
C23F C 0.7057(8) 0.9859(4) 0.4055(2) 0.038(2) Uani 1 1 d . U . . .
H23F H 0.700524 1.026897 0.405730 0.046 Uiso 1 1 calc R U . . .
C24F C 0.6402(9) 0.9550(5) 0.3921(2) 0.041(2) Uani 1 1 d . U . . .
H24F H 0.592660 0.974309 0.382487 0.050 Uiso 1 1 calc R U . . .
C25F C 0.6439(8) 0.8948(5) 0.39274(19) 0.038(2) Uani 1 1 d . U . . .
H25F H 0.595693 0.873314 0.383960 0.046 Uiso 1 1 calc R U . . .
Na1G Na 0.3140(3) 0.80868(16) 0.34559(6) 0.0307(8) Uani 1 1 d . U . . .
O1G O 0.4498(5) 0.7530(3) 0.33419(11) 0.0288(13) Uani 1 1 d . U . . .
O2G O 0.1733(6) 0.8591(3) 0.33423(14) 0.0394(16) Uani 1 1 d . U . . .
N1G N 0.2821(8) 0.7984(5) 0.28106(15) 0.0405(19) Uani 1 1 d . U . . .
C1G C 0.4805(8) 0.7341(4) 0.31600(16) 0.0296(17) Uani 1 1 d . U . . .
C2G C 0.5474(8) 0.6825(5) 0.31549(18) 0.037(2) Uani 1 1 d . U . . .
C3G C 0.5852(8) 0.6563(5) 0.33450(16) 0.0313(19) Uani 1 1 d . U . . .
H3G H 0.566362 0.671301 0.347432 0.038 Uiso 1 1 calc R U . . .
C4G C 0.6502(9) 0.6083(6) 0.3340(2) 0.045(2) Uani 1 1 d . U . . .
H4G H 0.677258 0.590542 0.346619 0.054 Uiso 1 1 calc R U . . .
C5G C 0.6748(9) 0.5869(5) 0.3150(2) 0.044(2) Uani 1 1 d . U . . .
H5G H 0.716102 0.552958 0.314686 0.053 Uiso 1 1 calc R U . . .
C6G C 0.6427(11) 0.6119(6) 0.2969(2) 0.052(3) Uani 1 1 d . U . . .
H6G H 0.663588 0.596241 0.284185 0.062 Uiso 1 1 calc R U . . .
C7G C 0.5758(10) 0.6630(5) 0.29630(19) 0.041(2) Uani 1 1 d . U . . .
C8G C 0.5455(14) 0.6910(8) 0.2779(2) 0.065(4) Uani 1 1 d . U . . .
H8G H 0.568869 0.677767 0.265040 0.078 Uiso 1 1 calc R U . . .
C9G C 0.4809(13) 0.7384(8) 0.2783(2) 0.064(4) Uani 1 1 d . U . . .
H9G H 0.459973 0.757497 0.265585 0.076 Uiso 1 1 calc R U . . .
C10G C 0.4452(9) 0.7592(6) 0.29704(19) 0.043(2) Uani 1 1 d . U . . .
C11G C 0.3736(11) 0.8103(5) 0.29576(18) 0.043(2) Uani 1 1 d . U . . .
H11M H 0.350566 0.818879 0.309750 0.052 Uiso 1 1 calc R U . . .
H11N H 0.410874 0.844686 0.290976 0.052 Uiso 1 1 calc R U . . .
C12G C 0.2216(11) 0.8520(6) 0.2768(2) 0.047(3) Uani 1 1 d . U . . .
H12M H 0.199335 0.867578 0.290122 0.056 Uiso 1 1 calc R U . . .
H12N H 0.158643 0.842887 0.267723 0.056 Uiso 1 1 calc R U . . .
C13G C 0.2846(10) 0.8976(6) 0.26639(19) 0.044(2) Uani 1 1 d . U . . .
C14G C 0.3352(12) 0.8874(7) 0.2495(2) 0.051(3) Uani 1 1 d . U . . .
H14G H 0.331974 0.849832 0.243576 0.062 Uiso 1 1 calc R U . . .
C15G C 0.3938(13) 0.9308(8) 0.2402(3) 0.059(3) Uani 1 1 d . U . . .
H15G H 0.428743 0.922767 0.228029 0.071 Uiso 1 1 calc R U . . .
C16G C 0.3985(12) 0.9843(7) 0.2490(3) 0.059(3) Uani 1 1 d . U . . .
H16G H 0.441345 1.012841 0.243441 0.071 Uiso 1 1 calc R U . . .
C17G C 0.3451(14) 0.9985(7) 0.2654(3) 0.061(3) Uani 1 1 d . U . . .
H17G H 0.348048 1.036734 0.270802 0.074 Uiso 1 1 calc R U . . .
C18G C 0.2848(14) 0.9560(7) 0.2744(2) 0.059(3) Uani 1 1 d . U . . .
H18G H 0.244543 0.965696 0.285597 0.071 Uiso 1 1 calc R U . . .
C19G C 0.2163(11) 0.7553(6) 0.28971(19) 0.046(2) Uani 1 1 d . U . . .
H19O H 0.174434 0.773908 0.300083 0.055 Uiso 0.69(6) 1 calc R U P B 1
H19P H 0.260220 0.725448 0.297018 0.055 Uiso 0.69(6) 1 calc R U P B 1
H19Q H 0.260832 0.724545 0.296290 0.055 Uiso 0.31(6) 1 calc R U P B 2
H19R H 0.178793 0.773658 0.300817 0.055 Uiso 0.31(6) 1 calc R U P B 2
C20G C 0.1433(13) 0.7260(9) 0.2728(3) 0.046(5) Uani 0.69(6) 1 d G U P B 1
C21G C 0.1834(14) 0.7036(9) 0.2551(3) 0.050(5) Uani 0.69(6) 1 d G U P B 1
H21G H 0.255142 0.707191 0.253237 0.061 Uiso 0.69(6) 1 calc R U P B 1
C22G C 0.118(2) 0.6758(9) 0.2400(3) 0.067(7) Uani 0.69(6) 1 d G U P B 1
H22G H 0.145787 0.660423 0.227926 0.080 Uiso 0.69(6) 1 calc R U P B 1
C23G C 0.0134(18) 0.6705(8) 0.2427(4) 0.056(6) Uani 0.69(6) 1 d G U P B 1
H23G H -0.031030 0.651465 0.232472 0.067 Uiso 0.69(6) 1 calc R U P B 1
C24G C -0.0267(11) 0.6929(9) 0.2605(5) 0.064(6) Uani 0.69(6) 1 d G U P B 1
H24G H -0.098493 0.689273 0.262331 0.077 Uiso 0.69(6) 1 calc R U P B 1
C25G C 0.0383(14) 0.7207(10) 0.2755(4) 0.053(5) Uani 0.69(6) 1 d G U P B 1
H25G H 0.010862 0.736041 0.287643 0.064 Uiso 0.69(6) 1 calc R U P B 1
C20J C 0.147(4) 0.731(3) 0.2759(10) 0.042(8) Uani 0.31(6) 1 d . U P B 2
C21J C 0.160(5) 0.716(3) 0.2540(9) 0.044(9) Uani 0.31(6) 1 d . U P B 2
H21J H 0.214301 0.733470 0.247150 0.053 Uiso 0.31(6) 1 calc R U P B 2
C22J C 0.087(5) 0.674(2) 0.2422(8) 0.047(9) Uani 0.31(6) 1 d . U P B 2
H22J H 0.106281 0.650495 0.230969 0.056 Uiso 0.31(6) 1 calc R U P B 2
C23J C -0.013(4) 0.674(2) 0.2501(9) 0.039(9) Uani 0.31(6) 1 d . U P B 2
H23J H -0.070160 0.663492 0.240684 0.047 Uiso 0.31(6) 1 calc R U P B 2
C24J C -0.033(4) 0.686(2) 0.2679(8) 0.042(8) Uani 0.31(6) 1 d . U P B 2
H24J H -0.097794 0.676281 0.272817 0.050 Uiso 0.31(6) 1 calc R U P B 2
C25J C 0.050(5) 0.718(2) 0.2821(9) 0.044(8) Uani 0.31(6) 1 d . U P B 2
H25J H 0.033385 0.728353 0.295752 0.053 Uiso 0.31(6) 1 calc R U P B 2
C26G C 0.1645(8) 0.9219(5) 0.33219(19) 0.038(2) Uani 1 1 d . U . . .
H26E H 0.217276 0.936901 0.323216 0.046 Uiso 1 1 calc R U . . .
H26F H 0.175188 0.940589 0.346041 0.046 Uiso 1 1 calc R U . . .
C27G C 0.0545(9) 0.9350(6) 0.3223(2) 0.046(3) Uani 1 1 d . U . . .
H27E H 0.057249 0.954226 0.308603 0.055 Uiso 1 1 calc R U . . .
H27F H 0.015755 0.959845 0.331511 0.055 Uiso 1 1 calc R U . . .
C28G C 0.0040(9) 0.8739(6) 0.3198(2) 0.048(3) Uani 1 1 d . U . . .
H28E H -0.069168 0.875014 0.323237 0.057 Uiso 1 1 calc R U . . .
H28F H 0.006959 0.859487 0.305384 0.057 Uiso 1 1 calc R U . . .
C29G C 0.0680(8) 0.8358(5) 0.3351(2) 0.043(3) Uani 1 1 d . U . . .
H29E H 0.044250 0.839171 0.349329 0.051 Uiso 1 1 calc R U . . .
H29F H 0.064536 0.794754 0.330742 0.051 Uiso 1 1 calc R U . . .
Na1H Na 0.3642(3) 0.77036(16) 0.39425(6) 0.0300(7) Uani 1 1 d . U . . .
O1H O 0.4144(5) 0.8447(3) 0.37439(11) 0.0292(13) Uani 1 1 d . U . . .
O2H O 0.3808(6) 0.7702(3) 0.43045(13) 0.0390(15) Uani 1 1 d . U . . .
N1H N 0.3753(7) 0.9450(4) 0.42948(16) 0.0368(19) Uani 1 1 d . U . . .
C1H C 0.4001(7) 0.9017(4) 0.37413(15) 0.0258(15) Uani 1 1 d . U . . .
C2H C 0.4193(8) 0.9337(4) 0.35577(16) 0.0305(18) Uani 1 1 d . U . . .
C3H C 0.4612(9) 0.9079(5) 0.33820(17) 0.037(2) Uani 1 1 d . U . . .
H3H H 0.474842 0.867491 0.338313 0.044 Uiso 1 1 calc R U . . .
C4H C 0.4823(10) 0.9396(5) 0.32125(19) 0.043(2) Uani 1 1 d . U . . .
H4H H 0.512088 0.920908 0.309998 0.051 Uiso 1 1 calc R U . . .
C5H C 0.4616(9) 0.9984(5) 0.3199(2) 0.042(2) Uani 1 1 d . U . . .
H5H H 0.476005 1.019406 0.307746 0.051 Uiso 1 1 calc R U . . .
C6H C 0.4199(9) 1.0261(5) 0.3363(2) 0.039(2) Uani 1 1 d . U . . .
H6H H 0.405877 1.066401 0.335341 0.047 Uiso 1 1 calc R U . . .
C7H C 0.3972(7) 0.9949(5) 0.35490(19) 0.035(2) Uani 1 1 d . U . . .
C8H C 0.3593(8) 1.0241(5) 0.37155(19) 0.036(2) Uani 1 1 d . U . . .
H8H H 0.343538 1.064181 0.370675 0.043 Uiso 1 1 calc R U . . .
C9H C 0.3454(8) 0.9934(5) 0.38917(18) 0.035(2) Uani 1 1 d . U . . .
H9H H 0.318977 1.012747 0.400654 0.042 Uiso 1 1 calc R U . . .
C10H C 0.3692(8) 0.9327(4) 0.39111(17) 0.0314(18) Uani 1 1 d . U . . .
C11H C 0.3609(8) 0.9043(4) 0.41215(18) 0.035(2) Uani 1 1 d . U . . .
H11O H 0.291868 0.886048 0.412409 0.042 Uiso 1 1 calc R U . . .
H11P H 0.413644 0.873418 0.414025 0.042 Uiso 1 1 calc R U . . .
C12H C 0.4863(9) 0.9626(5) 0.43328(19) 0.040(2) Uani 1 1 d . U . . .
H12O H 0.516120 0.968630 0.419731 0.048 Uiso 1 1 calc R U . . .
H12P H 0.525484 0.931045 0.440688 0.048 Uiso 1 1 calc R U . . .
C13H C 0.4981(9) 1.0169(5) 0.4459(2) 0.041(2) Uani 1 1 d . U . . .
C14H C 0.4188(9) 1.0590(5) 0.44619(19) 0.041(2) Uani 1 1 d . U . . .
H14H H 0.353667 1.052222 0.438767 0.049 Uiso 1 1 calc R U . . .
C15H C 0.4355(11) 1.1100(6) 0.4572(2) 0.051(3) Uani 1 1 d . U . . .
H15H H 0.381028 1.137467 0.457452 0.061 Uiso 1 1 calc R U . . .
C16H C 0.5327(12) 1.1221(6) 0.4682(2) 0.054(3) Uani 1 1 d . U . . .
H16H H 0.545002 1.157423 0.475523 0.064 Uiso 1 1 calc R U . . .
C17H C 0.6099(11) 1.0792(7) 0.4677(2) 0.055(3) Uani 1 1 d . U . . .
H17H H 0.675698 1.086381 0.474829 0.066 Uiso 1 1 calc R U . . .
C18H C 0.5944(9) 1.0279(6) 0.4575(2) 0.046(3) Uani 1 1 d . U . . .
H18H H 0.647559 0.999522 0.458066 0.056 Uiso 1 1 calc R U . . .
C19H C 0.3374(9) 0.9217(5) 0.44887(18) 0.039(2) Uani 1 1 d . U . . .
H19S H 0.369186 0.943846 0.460883 0.047 Uiso 1 1 calc R U . . .
H19T H 0.359660 0.880937 0.450548 0.047 Uiso 1 1 calc R U . . .
C20H C 0.2212(9) 0.9248(5) 0.44905(18) 0.037(2) Uani 1 1 d . U . . .
C21H C 0.1617(8) 0.9606(5) 0.43524(18) 0.035(2) Uani 1 1 d . U . . .
H21H H 0.195208 0.981368 0.424939 0.042 Uiso 1 1 calc R U . . .
C22H C 0.0535(10) 0.9670(5) 0.43611(19) 0.041(2) Uani 1 1 d . U . . .
H22H H 0.014919 0.993028 0.427102 0.049 Uiso 1 1 calc R U . . .
C23H C 0.0050(9) 0.9333(5) 0.45085(18) 0.038(2) Uani 1 1 d . U . . .
H23H H -0.067760 0.936093 0.451732 0.045 Uiso 1 1 calc R U . . .
C24H C 0.0642(10) 0.8954(6) 0.46432(19) 0.045(2) Uani 1 1 d . U . . .
H24H H 0.031615 0.873329 0.474416 0.053 Uiso 1 1 calc R U . . .
C25H C 0.1679(9) 0.8909(5) 0.4627(2) 0.041(2) Uani 1 1 d . U . . .
H25H H 0.205788 0.863495 0.471240 0.049 Uiso 1 1 calc R U . . .
C26H C 0.2937(10) 0.7566(6) 0.4427(2) 0.045(2) Uani 1 1 d . U . . .
H26G H 0.253414 0.791936 0.445219 0.054 Uiso 1 1 calc R U . . .
H26H H 0.247233 0.728118 0.435264 0.054 Uiso 1 1 calc R U . . .
C27H C 0.3372(12) 0.7326(5) 0.4623(2) 0.047(3) Uani 1 1 d . U . . .
H27G H 0.348731 0.690387 0.461169 0.057 Uiso 1 1 calc R U . . .
H27H H 0.291432 0.739934 0.473682 0.057 Uiso 1 1 calc R U . . .
C28H C 0.4433(12) 0.7662(6) 0.4662(2) 0.054(3) Uani 1 1 d . U . . .
H28G H 0.433924 0.804582 0.472606 0.064 Uiso 1 1 calc R U . . .
H28H H 0.495192 0.743642 0.474866 0.064 Uiso 1 1 calc R U . . .
C29H C 0.4722(9) 0.7714(5) 0.4435(2) 0.042(2) Uani 1 1 d . U . . .
H29G H 0.509736 0.808140 0.441630 0.050 Uiso 1 1 calc R U . . .
H29H H 0.517836 0.738963 0.440147 0.050 Uiso 1 1 calc R U . . .
O1T O 0.840(2) 0.8110(17) 0.4667(4) 0.097(9) Uani 0.64(5) 1 d . U P C 1
C1T C 0.733(2) 0.7891(16) 0.4698(5) 0.065(7) Uani 0.64(5) 1 d . U P C 1
H1TA H 0.687604 0.822435 0.472300 0.078 Uiso 0.64(5) 1 calc R U P C 1
H1TB H 0.704927 0.769441 0.456962 0.078 Uiso 0.64(5) 1 calc R U P C 1
C2T C 0.731(3) 0.7511(16) 0.4864(6) 0.066(7) Uani 0.64(5) 1 d . U P C 1
H2TA H 0.697463 0.714311 0.481782 0.080 Uiso 0.64(5) 1 calc R U P C 1
H2TB H 0.692276 0.768011 0.497575 0.080 Uiso 0.64(5) 1 calc R U P C 1
C3T C 0.845(3) 0.7407(18) 0.4942(6) 0.070(8) Uani 0.64(5) 1 d . U P C 1
H3TA H 0.864130 0.762927 0.507060 0.084 Uiso 0.64(5) 1 calc R U P C 1
H3TB H 0.858792 0.699156 0.496900 0.084 Uiso 0.64(5) 1 calc R U P C 1
C4T C 0.906(3) 0.7623(18) 0.4762(7) 0.080(8) Uani 0.64(5) 1 d . U P C 1
H4TA H 0.975371 0.776516 0.481332 0.096 Uiso 0.64(5) 1 calc R U P C 1
H4TB H 0.914214 0.731211 0.465845 0.096 Uiso 0.64(5) 1 calc R U P C 1
O1U O 0.902(3) 0.7850(17) 0.4839(5) 0.060(11) Uani 0.36(5) 1 d . U P C 2
C2U C 0.726(4) 0.759(3) 0.4708(8) 0.055(11) Uani 0.36(5) 1 d . U P C 2
H2UA H 0.672552 0.787175 0.465868 0.065 Uiso 0.36(5) 1 calc R U P C 2
H2UB H 0.705358 0.719810 0.465321 0.065 Uiso 0.36(5) 1 calc R U P C 2
C3U C 0.743(5) 0.758(2) 0.4942(8) 0.052(10) Uani 0.36(5) 1 d . U P C 2
H3UA H 0.717186 0.794750 0.499993 0.062 Uiso 0.36(5) 1 calc R U P C 2
H3UB H 0.706057 0.725464 0.500084 0.062 Uiso 0.36(5) 1 calc R U P C 2
C4U C 0.856(6) 0.753(3) 0.4991(10) 0.060(12) Uani 0.36(5) 1 d . U P C 2
H4UA H 0.875747 0.768229 0.513179 0.072 Uiso 0.36(5) 1 calc R U P C 2
H4UB H 0.877149 0.711737 0.498592 0.072 Uiso 0.36(5) 1 calc R U P C 2
C1U C 0.840(3) 0.7768(17) 0.4641(6) 0.043(9) Uani 0.36(5) 1 d . U P C 2
H1UA H 0.869331 0.745999 0.455742 0.052 Uiso 0.36(5) 1 calc R U P C 2
H1UB H 0.836006 0.813103 0.455924 0.052 Uiso 0.36(5) 1 calc R U P C 2
O2T O 1.3329(14) 0.6659(9) 0.7601(3) 0.067(6) Uani 0.461(15) 1 d G U P D 1
C5T C 1.2901(17) 0.6207(7) 0.7465(3) 0.056(6) Uani 0.461(15) 1 d G U P D 1
H5TA H 1.337375 0.612785 0.735456 0.067 Uiso 0.461(15) 1 calc R U P D 1
H5TB H 1.282647 0.584651 0.754579 0.067 Uiso 0.461(15) 1 calc R U P D 1
C6T C 1.1901(18) 0.6385(9) 0.7372(4) 0.066(7) Uani 0.461(15) 1 d G U P D 1
H6TA H 1.138528 0.607260 0.738316 0.079 Uiso 0.461(15) 1 calc R U P D 1
H6TB H 1.194467 0.647817 0.722246 0.079 Uiso 0.461(15) 1 calc R U P D 1
C7T C 1.1594(16) 0.6923(12) 0.7492(5) 0.082(9) Uani 0.461(15) 1 d G U P D 1
H7TA H 1.123435 0.681638 0.761724 0.099 Uiso 0.461(15) 1 calc R U P D 1
H7TB H 1.114788 0.718501 0.740341 0.099 Uiso 0.461(15) 1 calc R U P D 1
C8T C 1.266(2) 0.7196(8) 0.7553(4) 0.070(7) Uani 0.461(15) 1 d G U P D 1
H8TA H 1.291072 0.742111 0.743572 0.084 Uiso 0.461(15) 1 calc R U P D 1
H8TB H 1.263747 0.744938 0.767621 0.084 Uiso 0.461(15) 1 calc R U P D 1
O2U O 0.331(2) 0.2259(14) 0.7062(5) 0.077(9) Uani 0.339(15) 1 d DG U P D 2
C5U C 0.444(2) 0.2321(14) 0.7153(6) 0.072(10) Uani 0.339(15) 1 d DG U P D 2
H5UA H 0.456498 0.207529 0.727861 0.086 Uiso 0.339(15) 1 calc R U P D 2
H5UB H 0.492176 0.220330 0.704907 0.086 Uiso 0.339(15) 1 calc R U P D 2
C6U C 0.458(3) 0.2923(16) 0.7207(7) 0.078(11) Uani 0.339(15) 1 d DG U P D 2
H6UA H 0.464043 0.296781 0.736001 0.093 Uiso 0.339(15) 1 calc R U P D 2
H6UB H 0.523032 0.306622 0.715258 0.093 Uiso 0.339(15) 1 calc R U P D 2
C7U C 0.372(4) 0.3254(12) 0.7118(9) 0.101(14) Uani 0.339(15) 1 d DG U P D 2
H7UA H 0.396108 0.360210 0.704661 0.121 Uiso 0.339(15) 1 calc R U P D 2
H7UB H 0.327053 0.337785 0.722776 0.121 Uiso 0.339(15) 1 calc R U P D 2
C8U C 0.311(4) 0.2854(18) 0.6961(7) 0.101(14) Uani 0.339(15) 1 d DG U P D 2
H8UA H 0.236667 0.295025 0.694720 0.121 Uiso 0.339(15) 1 calc R U P D 2
H8UB H 0.339089 0.287291 0.682163 0.121 Uiso 0.339(15) 1 calc R U P D 2
O2V O 0.401(4) 0.333(3) 0.7027(7) 0.074(12) Uani 0.2 1 d D U P E 3
C5V C 0.429(10) 0.273(2) 0.7125(11) 0.095(17) Uani 0.2 1 d D U P E 3
H5VA H 0.369792 0.246298 0.710301 0.114 Uiso 0.2 1 calc R U P E 3
H5VB H 0.489091 0.256556 0.706060 0.114 Uiso 0.2 1 calc R U P E 3
C6V C 0.454(8) 0.282(3) 0.7344(10) 0.081(16) Uani 0.2 1 d D U P E 3
H6VA H 0.526552 0.271620 0.738214 0.098 Uiso 0.2 1 calc R U P E 3
H6VB H 0.408573 0.258123 0.742592 0.098 Uiso 0.2 1 calc R U P E 3
C7V C 0.438(10) 0.343(4) 0.7390(9) 0.096(17) Uani 0.2 1 d D U P E 3
H7VA H 0.486415 0.356301 0.750671 0.115 Uiso 0.2 1 calc R U P E 3
H7VB H 0.365863 0.350280 0.742633 0.115 Uiso 0.2 1 calc R U P E 3
C8V C 0.460(9) 0.374(3) 0.7184(12) 0.099(18) Uani 0.2 1 d D U P E 3
H8VA H 0.430840 0.413292 0.717579 0.118 Uiso 0.2 1 calc R U P E 3
H8VB H 0.534540 0.374850 0.716317 0.118 Uiso 0.2 1 calc R U P E 3
O3T O 0.155(2) 0.4665(14) 0.6907(3) 0.093(8) Uani 0.452(4) 1 d G U P F 1
C9T C 0.2463(18) 0.4938(15) 0.7038(5) 0.076(8) Uani 0.452(4) 1 d G U P F 1
H9TA H 0.312260 0.474123 0.701457 0.091 Uiso 0.452(4) 1 calc R U P F 1
H9TB H 0.252795 0.535567 0.700738 0.091 Uiso 0.452(4) 1 calc R U P F 1
C10T C 0.215(3) 0.4838(18) 0.7261(4) 0.091(9) Uani 0.452(4) 1 d G U P F 1
H10A H 0.232265 0.444097 0.730931 0.109 Uiso 0.452(4) 1 calc R U P F 1
H10B H 0.248591 0.512072 0.735953 0.109 Uiso 0.452(4) 1 calc R U P F 1
C11T C 0.097(2) 0.4931(17) 0.7233(4) 0.085(9) Uani 0.452(4) 1 d G U P F 1
H11Q H 0.062164 0.470004 0.733590 0.102 Uiso 0.452(4) 1 calc R U P F 1
H11R H 0.080344 0.534457 0.725188 0.102 Uiso 0.452(4) 1 calc R U P F 1
C12T C 0.0649(17) 0.4746(15) 0.7023(4) 0.082(9) Uani 0.452(4) 1 d G U P F 1
H12Q H 0.025860 0.437880 0.702745 0.098 Uiso 0.452(4) 1 calc R U P F 1
H12R H 0.018916 0.504129 0.695348 0.098 Uiso 0.452(4) 1 calc R U P F 1
O3U O 0.425(4) 0.475(2) 0.7692(7) 0.081(12) Uani 0.246(4) 1 d D U P G 2
C9U C 0.488(6) 0.504(2) 0.7527(10) 0.077(13) Uani 0.246(4) 1 d D U P G 2
H9UA H 0.546080 0.527057 0.759158 0.092 Uiso 0.246(4) 1 calc R U P G 2
H9UB H 0.443800 0.528194 0.743062 0.092 Uiso 0.246(4) 1 calc R U P G 2
C10U C 0.526(4) 0.449(3) 0.7419(9) 0.066(12) Uani 0.246(4) 1 d D U P G 2
H10C H 0.581593 0.429140 0.750614 0.079 Uiso 0.246(4) 1 calc R U P G 2
H10D H 0.550678 0.458027 0.728094 0.079 Uiso 0.246(4) 1 calc R U P G 2
C11U C 0.425(5) 0.414(3) 0.7402(8) 0.070(13) Uani 0.246(4) 1 d D U P G 2
H11S H 0.377216 0.428488 0.728537 0.084 Uiso 0.246(4) 1 calc R U P G 2
H11T H 0.438748 0.372573 0.737890 0.084 Uiso 0.246(4) 1 calc R U P G 2
C12U C 0.381(4) 0.423(2) 0.7598(9) 0.066(11) Uani 0.246(4) 1 d D U P G 2
H12S H 0.396992 0.389241 0.769074 0.079 Uiso 0.246(4) 1 calc R U P G 2
H12T H 0.305002 0.426742 0.757642 0.079 Uiso 0.246(4) 1 calc R U P G 2
O3V O 0.560(3) 0.5103(19) 0.7717(5) 0.081(9) Uani 0.302(4) 1 d DG U P H 3
C9V C 0.449(3) 0.496(2) 0.7767(6) 0.084(13) Uani 0.302(4) 1 d DG U P H 3
H9VA H 0.404988 0.530889 0.776665 0.101 Uiso 0.302(4) 1 calc R U P H 3
H9VB H 0.447601 0.476171 0.790379 0.101 Uiso 0.302(4) 1 calc R U P H 3
C10V C 0.414(3) 0.455(2) 0.7586(8) 0.076(12) Uani 0.302(4) 1 d DG U P H 3
H10E H 0.439814 0.415006 0.761282 0.091 Uiso 0.302(4) 1 calc R U P H 3
H10F H 0.337896 0.454171 0.756028 0.091 Uiso 0.302(4) 1 calc R U P H 3
C11V C 0.466(4) 0.483(3) 0.7404(5) 0.094(14) Uani 0.302(4) 1 d DG U P H 3
H11U H 0.480966 0.453377 0.729949 0.113 Uiso 0.302(4) 1 calc R U P H 3
H11V H 0.419711 0.512583 0.733593 0.113 Uiso 0.302(4) 1 calc R U P H 3
C12V C 0.560(3) 0.509(2) 0.7492(6) 0.091(13) Uani 0.302(4) 1 d DG U P H 3
H12U H 0.566216 0.548921 0.743792 0.109 Uiso 0.302(4) 1 calc R U P H 3
H12V H 0.620564 0.486523 0.745113 0.109 Uiso 0.302(4) 1 calc R U P H 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Na1A O1B 2.258(8) . ?
Na1A O1A 2.276(8) . ?
Na1A O1C 2.295(7) . ?
Na1A N1A 2.402(9) . ?
Na1A C1C 3.053(12) . ?
Na1A C1A 3.069(12) . ?
Na1A Na1C 3.097(5) . ?
Na1A Na1B 3.189(5) . ?
Na1A Na1D 3.329(6) . ?
O1A C1A 1.292(13) . ?
O1A Na1C 2.219(8) . ?
O1A Na1D 2.502(8) . ?
N1A C12A 1.446(16) . ?
N1A C19A 1.452(13) . ?
N1A C11A 1.504(13) . ?
C1A C10A 1.386(14) . ?
C1A C2A 1.465(15) . ?
C2A C3A 1.395(14) . ?
C2A C7A 1.415(15) . ?
C3A C4A 1.373(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.407(18) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.353(18) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.424(16) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.439(14) . ?
C8A C9A 1.356(18) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.453(14) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.487(18) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.505(16) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.379(17) . ?
C13A C18A 1.403(15) . ?
C14A C15A 1.38(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.39(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.383(19) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.402(18) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.530(14) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.376(15) . ?
C20A C25A 1.377(14) . ?
C21A C22A 1.427(15) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.412(16) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.371(16) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.423(14) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
Na1B O1B 2.260(8) . ?
Na1B O1C 2.331(7) . ?
Na1B O1D 2.408(8) . ?
Na1B N1B 2.510(9) . ?
Na1B Na1C 3.251(5) . ?
Na1B Na1D 3.274(5) . ?
O1B C1B 1.319(11) . ?
O1B Na1D 2.383(8) . ?
N1B C12B 1.458(14) . ?
N1B C19B 1.478(14) . ?
N1B C11B 1.497(11) . ?
C1B C10B 1.400(13) . ?
C1B C2B 1.457(13) . ?
C1B Na1D 3.045(10) . ?
C2B C7B 1.388(15) . ?
C2B C3B 1.432(14) . ?
C3B C4B 1.356(16) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.398(17) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.382(16) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.431(15) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.421(16) . ?
C8B C9B 1.354(17) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.441(13) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.516(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.500(16) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.388(17) . ?
C13B C18B 1.395(15) . ?
C14B C15B 1.39(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.40(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.38(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.38(2) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.526(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.354(16) . ?
C20B C25B 1.399(15) . ?
C21B C22B 1.399(16) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.400(17) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.364(17) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.414(14) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
Na1C O2C 2.255(8) . ?
Na1C O1D 2.332(8) . ?
Na1C O1C 2.341(8) . ?
Na1C C1D 2.944(11) . ?
Na1C Na1D 3.291(6) . ?
O1C C1C 1.331(13) . ?
O2C C26C 1.430(13) . ?
O2C C29C 1.449(14) . ?
N1C C19C 1.43(3) . ?
N1C C12C 1.455(14) . ?
N1C C11C 1.482(16) . ?
N1C C19I 1.57(8) . ?
C1C C10C 1.393(16) . ?
C1C C2C 1.460(15) . ?
C2C C3C 1.410(16) . ?
C2C C7C 1.435(18) . ?
C3C C4C 1.333(17) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.392(19) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.38(2) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.425(18) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.44(2) . ?
C8C C9C 1.36(2) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.414(18) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.509(17) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C13C 1.509(15) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.3900 . ?
C13C C18C 1.3900 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C C17C 1.3900 . ?
C16C H16C 0.9500 . ?
C17C C18C 1.3900 . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
C19C C20C 1.50(2) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C25C 1.381(17) . ?
C20C C21C 1.384(17) . ?
C21C C22C 1.412(18) . ?
C21C H21C 0.9500 . ?
C22C C23C 1.369(19) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.379(19) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.392(18) . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C19I C20I 1.56(7) . ?
C19I H19G 0.9900 . ?
C19I H19H 0.9900 . ?
C20I C21I 1.3900 . ?
C20I C25I 1.3900 . ?
C21I C22I 1.3900 . ?
C21I H21I 0.9500 . ?
C22I C23I 1.3900 . ?
C22I H22I 0.9500 . ?
C23I C24I 1.3900 . ?
C23I H23I 0.9500 . ?
C24I C25I 1.3900 . ?
C24I H24I 0.9500 . ?
C25I H25I 0.9500 . ?
C26C C27C 1.510(16) . ?
C26C H26A 0.9900 . ?
C26C H26B 0.9900 . ?
C27C C28C 1.564(17) . ?
C27C H27A 0.9900 . ?
C27C H27B 0.9900 . ?
C28C C29C 1.501(17) . ?
C28C H28A 0.9900 . ?
C28C H28B 0.9900 . ?
C29C H29A 0.9900 . ?
C29C H29B 0.9900 . ?
Na1D O1D 2.270(7) . ?
Na1D O2D 2.377(9) . ?
O1D C1D 1.347(12) . ?
O2D C26D 1.439(14) . ?
O2D C29D 1.458(14) . ?
N1D C19D 1.447(15) . ?
N1D C12D 1.452(14) . ?
N1D C11D 1.488(13) . ?
C1D C10D 1.426(15) . ?
C1D C2D 1.438(14) . ?
C2D C7D 1.408(15) . ?
C2D C3D 1.439(16) . ?
C3D C4D 1.407(15) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.345(18) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.390(19) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.419(16) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.352(18) . ?
C8D C9D 1.392(16) . ?
C8D H8D 0.9500 . ?
C9D C10D 1.439(13) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.501(15) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D C13D 1.505(16) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C18D 1.388(16) . ?
C13D C14D 1.391(17) . ?
C14D C15D 1.358(16) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.395(17) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.383(19) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.422(18) . ?
C17D H17D 0.9500 . ?
C18D H18D 0.9500 . ?
C19D C20D 1.512(14) . ?
C19D H19I 0.9900 . ?
C19D H19J 0.9900 . ?
C20D C21D 1.384(14) . ?
C20D C25D 1.438(15) . ?
C21D C22D 1.387(16) . ?
C21D H21D 0.9500 . ?
C22D C23D 1.393(16) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.404(17) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.376(18) . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C27D 1.47(2) . ?
C26D H26C 0.9900 . ?
C26D H26D 0.9900 . ?
C27D C28D 1.52(2) . ?
C27D H27C 0.9900 . ?
C27D H27D 0.9900 . ?
C28D C29D 1.519(17) . ?
C28D H28C 0.9900 . ?
C28D H28D 0.9900 . ?
C29D H29C 0.9900 . ?
C29D H29D 0.9900 . ?
Na1E O1F 2.266(7) . ?
Na1E O1E 2.272(8) . ?
Na1E O1G 2.289(8) . ?
Na1E N1E 2.372(9) . ?
Na1E C1E 3.073(10) . ?
Na1E C1G 3.089(11) . ?
Na1E Na1G 3.131(5) . ?
Na1E Na1F 3.172(5) . ?
Na1E Na1H 3.295(6) . ?
O1E C1E 1.325(12) . ?
O1E Na1G 2.196(8) . ?
O1E Na1H 2.493(8) . ?
N1E C11E 1.471(13) . ?
N1E C19E 1.478(13) . ?
N1E C12E 1.482(14) . ?
C1E C10E 1.419(13) . ?
C1E C2E 1.433(14) . ?
C1E Na1H 3.115(10) . ?
C2E C3E 1.412(13) . ?
C2E C7E 1.437(13) . ?
C3E C4E 1.354(15) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.429(15) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.334(16) . ?
C5E H5E 0.9500 . ?
C6E C7E 1.455(14) . ?
C6E H6E 0.9500 . ?
C7E C8E 1.431(14) . ?
C8E C9E 1.335(16) . ?
C8E H8E 0.9500 . ?
C9E C10E 1.423(13) . ?
C9E H9E 0.9500 . ?
C10E C11E 1.507(14) . ?
C11E H11I 0.9900 . ?
C11E H11J 0.9900 . ?
C12E C13E 1.531(14) . ?
C12E H12I 0.9900 . ?
C12E H12J 0.9900 . ?
C13E C14E 1.400(16) . ?
C13E C18E 1.430(15) . ?
C14E C15E 1.375(17) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.38(2) . ?
C15E H15E 0.9500 . ?
C16E C17E 1.40(2) . ?
C16E H16E 0.9500 . ?
C17E C18E 1.390(18) . ?
C17E H17E 0.9500 . ?
C18E H18E 0.9500 . ?
C19E C20E 1.486(14) . ?
C19E H19K 0.9900 . ?
C19E H19L 0.9900 . ?
C20E C25E 1.395(15) . ?
C20E C21E 1.422(14) . ?
C21E C22E 1.355(17) . ?
C21E H21E 0.9500 . ?
C22E C23E 1.377(16) . ?
C22E H22E 0.9500 . ?
C23E C24E 1.407(17) . ?
C23E H23E 0.9500 . ?
C24E C25E 1.387(16) . ?
C24E H24E 0.9500 . ?
C25E H25E 0.9500 . ?
Na1F O1F 2.285(7) . ?
Na1F O1G 2.334(8) . ?
Na1F O1H 2.399(7) . ?
Na1F N1F 2.487(9) . ?
Na1F Na1H 3.240(5) . ?
Na1F Na1G 3.247(5) . ?
O1F C1F 1.320(12) . ?
O1F Na1H 2.365(8) . ?
N1F C19F 1.461(14) . ?
N1F C11F 1.496(11) . ?
N1F C12F 1.507(11) . ?
C1F C10F 1.395(14) . ?
C1F C2F 1.470(12) . ?
C1F Na1H 3.104(11) . ?
C2F C3F 1.404(16) . ?
C2F C7F 1.439(14) . ?
C3F C4F 1.372(15) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.365(17) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.382(17) . ?
C5F H5F 0.9500 . ?
C6F C7F 1.439(14) . ?
C6F H6F 0.9500 . ?
C7F C8F 1.376(16) . ?
C8F C9F 1.388(14) . ?
C8F H8F 0.9500 . ?
C9F C10F 1.395(14) . ?
C9F H9F 0.9500 . ?
C10F C11F 1.517(12) . ?
C11F H11K 0.9900 . ?
C11F H11L 0.9900 . ?
C12F C13F 1.507(17) . ?
C12F H12K 0.9900 . ?
C12F H12L 0.9900 . ?
C13F C14F 1.383(17) . ?
C13F C18F 1.436(16) . ?
C14F C15F 1.36(2) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.39(3) . ?
C15F H15F 0.9500 . ?
C16F C17F 1.39(3) . ?
C16F H16F 0.9500 . ?
C17F C18F 1.37(2) . ?
C17F H17F 0.9500 . ?
C18F H18F 0.9500 . ?
C19F C20F 1.505(13) . ?
C19F H19M 0.9900 . ?
C19F H19N 0.9900 . ?
C20F C21F 1.380(16) . ?
C20F C25F 1.400(15) . ?
C21F C22F 1.427(18) . ?
C21F H21F 0.9500 . ?
C22F C23F 1.33(2) . ?
C22F H22F 0.9500 . ?
C23F C24F 1.363(18) . ?
C23F H23F 0.9500 . ?
C24F C25F 1.394(16) . ?
C24F H24F 0.9500 . ?
C25F H25F 0.9500 . ?
Na1G O2G 2.238(8) . ?
Na1G O1H 2.335(8) . ?
Na1G O1G 2.342(8) . ?
Na1G C1H 2.988(11) . ?
Na1G Na1H 3.271(6) . ?
O1G C1G 1.338(12) . ?
O2G C26G 1.463(13) . ?
O2G C29G 1.471(13) . ?
N1G C19G 1.451(16) . ?
N1G C12G 1.480(16) . ?
N1G C11G 1.484(17) . ?
C1G C10G 1.396(16) . ?
C1G C2G 1.476(15) . ?
C2G C7G 1.390(17) . ?
C2G C3G 1.419(16) . ?
C3G C4G 1.396(15) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.38(2) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.34(2) . ?
C5G H5G 0.9500 . ?
C6G C7G 1.464(16) . ?
C6G H6G 0.9500 . ?
C7G C8G 1.38(2) . ?
C8G C9G 1.38(2) . ?
C8G H8G 0.9500 . ?
C9G C10G 1.410(18) . ?
C9G H9G 0.9500 . ?
C10G C11G 1.501(17) . ?
C11G H11M 0.9900 . ?
C11G H11N 0.9900 . ?
C12G C13G 1.521(18) . ?
C12G H12M 0.9900 . ?
C12G H12N 0.9900 . ?
C13G C14G 1.33(2) . ?
C13G C18G 1.44(2) . ?
C14G C15G 1.42(2) . ?
C14G H14G 0.9500 . ?
C15G C16G 1.36(3) . ?
C15G H15G 0.9500 . ?
C16G C17G 1.34(2) . ?
C16G H16G 0.9500 . ?
C17G C18G 1.41(2) . ?
C17G H17G 0.9500 . ?
C18G H18G 0.9500 . ?
C19G C20J 1.34(6) . ?
C19G C20G 1.542(18) . ?
C19G H19O 0.9900 . ?
C19G H19P 0.9900 . ?
C19G H19Q 0.9900 . ?
C19G H19R 0.9900 . ?
C20G C21G 1.3900 . ?
C20G C25G 1.3900 . ?
C21G C22G 1.3900 . ?
C21G H21G 0.9500 . ?
C22G C23G 1.3900 . ?
C22G H22G 0.9500 . ?
C23G C24G 1.3900 . ?
C23G H23G 0.9500 . ?
C24G C25G 1.3900 . ?
C24G H24G 0.9500 . ?
C25G H25G 0.9500 . ?
C20J C25J 1.38(7) . ?
C20J C21J 1.47(7) . ?
C21J C22J 1.52(7) . ?
C21J H21J 0.9500 . ?
C22J C23J 1.44(7) . ?
C22J H22J 0.9500 . ?
C23J C24J 1.22(7) . ?
C23J H23J 0.9500 . ?
C24J C25J 1.54(7) . ?
C24J H24J 0.9500 . ?
C25J H25J 0.9500 . ?
C26G C27G 1.546(14) . ?
C26G H26E 0.9900 . ?
C26G H26F 0.9900 . ?
C27G C28G 1.559(18) . ?
C27G H27E 0.9900 . ?
C27G H27F 0.9900 . ?
C28G C29G 1.519(17) . ?
C28G H28E 0.9900 . ?
C28G H28F 0.9900 . ?
C29G H29E 0.9900 . ?
C29G H29F 0.9900 . ?
Na1H O1H 2.266(8) . ?
Na1H O2H 2.323(9) . ?
O1H C1H 1.331(12) . ?
O2H C29H 1.400(15) . ?
O2H C26H 1.460(15) . ?
N1H C11H 1.460(14) . ?
N1H C19H 1.476(15) . ?
N1H C12H 1.496(14) . ?
C1H C10H 1.391(14) . ?
C1H C2H 1.432(14) . ?
C2H C3H 1.423(16) . ?
C2H C7H 1.442(15) . ?
C3H C4H 1.359(17) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.387(18) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.379(18) . ?
C5H H5H 0.9500 . ?
C6H C7H 1.449(17) . ?
C6H H6H 0.9500 . ?
C7H C8H 1.387(17) . ?
C8H C9H 1.362(17) . ?
C8H H8H 0.9500 . ?
C9H C10H 1.439(14) . ?
C9H H9H 0.9500 . ?
C10H C11H 1.516(16) . ?
C11H H11O 0.9900 . ?
C11H H11P 0.9900 . ?
C12H C13H 1.498(17) . ?
C12H H12O 0.9900 . ?
C12H H12P 0.9900 . ?
C13H C14H 1.416(17) . ?
C13H C18H 1.425(17) . ?
C14H C15H 1.384(18) . ?
C14H H14H 0.9500 . ?
C15H C16H 1.42(2) . ?
C15H H15H 0.9500 . ?
C16H C17H 1.41(2) . ?
C16H H16H 0.9500 . ?
C17H C18H 1.36(2) . ?
C17H H17H 0.9500 . ?
C18H H18H 0.9500 . ?
C19H C20H 1.507(16) . ?
C19H H19S 0.9900 . ?
C19H H19T 0.9900 . ?
C20H C25H 1.399(16) . ?
C20H C21H 1.402(17) . ?
C21H C22H 1.414(17) . ?
C21H H21H 0.9500 . ?
C22H C23H 1.411(16) . ?
C22H H22H 0.9500 . ?
C23H C24H 1.416(18) . ?
C23H H23H 0.9500 . ?
C24H C25H 1.359(18) . ?
C24H H24H 0.9500 . ?
C25H H25H 0.9500 . ?
C26H C27H 1.452(19) . ?
C26H H26G 0.9900 . ?
C26H H26H 0.9900 . ?
C27H C28H 1.58(2) . ?
C27H H27G 0.9900 . ?
C27H H27H 0.9900 . ?
C28H C29H 1.54(2) . ?
C28H H28G 0.9900 . ?
C28H H28H 0.9900 . ?
C29H H29G 0.9900 . ?
C29H H29H 0.9900 . ?
O1T C1T 1.51(4) . ?
O1T C4T 1.51(5) . ?
C1T C2T 1.38(5) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T C3T 1.55(5) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.53(6) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
O1U C4U 1.40(6) . ?
O1U C1U 1.47(5) . ?
C2U C3U 1.50(7) . ?
C2U C1U 1.62(6) . ?
C2U H2UA 0.9900 . ?
C2U H2UB 0.9900 . ?
C3U C4U 1.48(9) . ?
C3U H3UA 0.9900 . ?
C3U H3UB 0.9900 . ?
C4U H4UA 0.9900 . ?
C4U H4UB 0.9900 . ?
C1U H1UA 0.9900 . ?
C1U H1UB 0.9900 . ?
O2T C5T 1.4458 . ?
O2T C8T 1.5339 . ?
C5T C6T 1.4446 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C6T C7T 1.5347 . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C7T C8T 1.5389 . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
O2U C8U 1.5354 . ?
O2U C5U 1.5404 . ?
C5U C6U 1.4410 . ?
C5U H5UA 0.9900 . ?
C5U H5UB 0.9900 . ?
C6U C7U 1.4394 . ?
C6U H6UA 0.9900 . ?
C6U H6UB 0.9900 . ?
C7U C8U 1.5380 . ?
C7U H7UA 0.9900 . ?
C7U H7UB 0.9900 . ?
C8U H8UA 0.9900 . ?
C8U H8UB 0.9900 . ?
O2V C5V 1.54(2) . ?
O2V C8V 1.54(2) . ?
C5V C6V 1.44(2) . ?
C5V H5VA 0.9900 . ?
C5V H5VB 0.9900 . ?
C6V C7V 1.45(2) . ?
C6V H6VA 0.9900 . ?
C6V H6VB 0.9900 . ?
C7V C8V 1.55(2) . ?
C7V H7VA 0.9900 . ?
C7V H7VB 0.9900 . ?
C8V H8VA 0.9900 . ?
C8V H8VB 0.9900 . ?
O3T C12T 1.4419 . ?
O3T C9T 1.5374 . ?
C9T C10T 1.5355 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C10T C11T 1.5353 . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C11T C12T 1.4486 . ?
C11T H11Q 0.9900 . ?
C11T H11R 0.9900 . ?
C12T H12Q 0.9900 . ?
C12T H12R 0.9900 . ?
O3U C12U 1.44(2) . ?
O3U C9U 1.54(2) . ?
C9U C10U 1.54(2) . ?
C9U H9UA 0.9900 . ?
C9U H9UB 0.9900 . ?
C10U C11U 1.54(2) . ?
C10U H10C 0.9900 . ?
C10U H10D 0.9900 . ?
C11U C12U 1.44(2) . ?
C11U H11S 0.9900 . ?
C11U H11T 0.9900 . ?
C12U H12S 0.9900 . ?
C12U H12T 0.9900 . ?
O3V C12V 1.4473 . ?
O3V C9V 1.5351 . ?
C9V C10V 1.5409 . ?
C9V H9VA 0.9900 . ?
C9V H9VB 0.9900 . ?
C10V C11V 1.5344 . ?
C10V H10E 0.9900 . ?
C10V H10F 0.9900 . ?
C11V C12V 1.4410(12) . ?
C11V H11U 0.9900 . ?
C11V H11V 0.9900 . ?
C12V H12U 0.9900 . ?
C12V H12V 0.9900 . ?

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
O1B Na1A O1A 94.4(3) . . ?
O1B Na1A O1C 91.9(3) . . ?
O1A Na1A O1C 94.4(3) . . ?
O1B Na1A N1A 135.0(3) . . ?
O1A Na1A N1A 93.5(3) . . ?
O1C Na1A N1A 131.5(3) . . ?
O1B Na1A C1C 106.6(3) . . ?
O1A Na1A C1C 111.2(3) . . ?
O1C Na1A C1C 23.9(3) . . ?
N1A Na1A C1C 111.6(3) . . ?
O1B Na1A C1A 101.4(3) . . ?
O1A Na1A C1A 22.3(3) . . ?
O1C Na1A C1A 114.9(3) . . ?
N1A Na1A C1A 73.5(3) . . ?
C1C Na1A C1A 127.4(3) . . ?
O1B Na1A Na1C 92.7(2) . . ?
O1A Na1A Na1C 45.7(2) . . ?
O1C Na1A Na1C 48.72(19) . . ?
N1A Na1A Na1C 123.1(3) . . ?
C1C Na1A Na1C 68.1(2) . . ?
C1A Na1A Na1C 67.0(2) . . ?
O1B Na1A Na1B 45.1(2) . . ?
O1A Na1A Na1B 93.8(2) . . ?
O1C Na1A Na1B 46.89(19) . . ?
N1A Na1A Na1B 172.7(3) . . ?
C1C Na1A Na1B 64.8(2) . . ?
C1A Na1A Na1B 113.8(2) . . ?
Na1C Na1A Na1B 62.28(12) . . ?
O1B Na1A Na1D 45.7(2) . . ?
O1A Na1A Na1D 48.7(2) . . ?
O1C Na1A Na1D 93.6(2) . . ?
N1A Na1A Na1D 126.0(3) . . ?
C1C Na1A Na1D 117.4(2) . . ?
C1A Na1A Na1D 59.4(2) . . ?
Na1C Na1A Na1D 61.50(12) . . ?
Na1B Na1A Na1D 60.27(12) . . ?
C1A O1A Na1C 150.5(7) . . ?
C1A O1A Na1A 115.9(6) . . ?
Na1C O1A Na1A 87.1(3) . . ?
C1A O1A Na1D 109.6(6) . . ?
Na1C O1A Na1D 88.2(3) . . ?
Na1A O1A Na1D 88.2(3) . . ?
C12A N1A C19A 112.1(9) . . ?
C12A N1A C11A 110.5(8) . . ?
C19A N1A C11A 109.7(9) . . ?
C12A N1A Na1A 99.6(6) . . ?
C19A N1A Na1A 127.3(7) . . ?
C11A N1A Na1A 96.1(6) . . ?
O1A C1A C10A 124.4(10) . . ?
O1A C1A C2A 117.6(9) . . ?
C10A C1A C2A 118.0(10) . . ?
O1A C1A Na1A 41.9(5) . . ?
C10A C1A Na1A 89.1(7) . . ?
C2A C1A Na1A 145.4(7) . . ?
C3A C2A C7A 118.5(10) . . ?
C3A C2A C1A 121.6(9) . . ?
C7A C2A C1A 119.9(9) . . ?
C4A C3A C2A 122.1(10) . . ?
C4A C3A H3A 118.9 . . ?
C2A C3A H3A 118.9 . . ?
C3A C4A C5A 119.8(10) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C6A C5A C4A 119.4(11) . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A H5A 120.3 . . ?
C5A C6A C7A 122.1(11) . . ?
C5A C6A H6A 118.9 . . ?
C7A C6A H6A 118.9 . . ?
C2A C7A C6A 118.2(9) . . ?
C2A C7A C8A 120.3(10) . . ?
C6A C7A C8A 121.5(10) . . ?
C9A C8A C7A 118.7(10) . . ?
C9A C8A H8A 120.7 . . ?
C7A C8A H8A 120.7 . . ?
C8A C9A C10A 122.6(10) . . ?
C8A C9A H9A 118.7 . . ?
C10A C9A H9A 118.7 . . ?
C1A C10A C9A 119.8(11) . . ?
C1A C10A C11A 121.0(9) . . ?
C9A C10A C11A 119.2(9) . . ?
C10A C11A N1A 116.1(9) . . ?
C10A C11A H11A 108.3 . . ?
N1A C11A H11A 108.3 . . ?
C10A C11A H11B 108.3 . . ?
N1A C11A H11B 108.3 . . ?
H11A C11A H11B 107.4 . . ?
N1A C12A C13A 120.3(10) . . ?
N1A C12A H12A 107.2 . . ?
C13A C12A H12A 107.2 . . ?
N1A C12A H12B 107.2 . . ?
C13A C12A H12B 107.2 . . ?
H12A C12A H12B 106.9 . . ?
C14A C13A C18A 119.1(11) . . ?
C14A C13A C12A 121.2(11) . . ?
C18A C13A C12A 119.7(10) . . ?
C15A C14A C13A 120.7(12) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C16A 121.0(12) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C17A C16A C15A 118.7(12) . . ?
C17A C16A H16A 120.7 . . ?
C15A C16A H16A 120.7 . . ?
C16A C17A C18A 120.6(11) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A C13A 119.7(11) . . ?
C17A C18A H18A 120.2 . . ?
C13A C18A H18A 120.2 . . ?
N1A C19A C20A 114.5(9) . . ?
N1A C19A H19A 108.6 . . ?
C20A C19A H19A 108.6 . . ?
N1A C19A H19B 108.6 . . ?
C20A C19A H19B 108.6 . . ?
H19A C19A H19B 107.6 . . ?
C21A C20A C25A 119.5(10) . . ?
C21A C20A C19A 121.7(9) . . ?
C25A C20A C19A 118.6(9) . . ?
C20A C21A C22A 120.2(10) . . ?
C20A C21A H21A 119.9 . . ?
C22A C21A H21A 119.9 . . ?
C23A C22A C21A 119.9(10) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C24A C23A C22A 118.9(9) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C23A C24A C25A 120.3(9) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C20A C25A C24A 121.0(10) . . ?
C20A C25A H25A 119.5 . . ?
C24A C25A H25A 119.5 . . ?
O1B Na1B O1C 91.0(3) . . ?
O1B Na1B O1D 90.5(3) . . ?
O1C Na1B O1D 91.6(3) . . ?
O1B Na1B N1B 86.2(3) . . ?
O1C Na1B N1B 146.5(3) . . ?
O1D Na1B N1B 121.7(3) . . ?
O1B Na1B Na1A 45.1(2) . . ?
O1C Na1B Na1A 45.97(18) . . ?
O1D Na1B Na1A 89.0(2) . . ?
N1B Na1B Na1A 124.4(2) . . ?
O1B Na1B Na1C 88.7(2) . . ?
O1C Na1B Na1C 46.02(19) . . ?
O1D Na1B Na1C 45.72(19) . . ?
N1B Na1B Na1C 166.5(3) . . ?
Na1A Na1B Na1C 57.47(12) . . ?
O1B Na1B Na1D 46.7(2) . . ?
O1C Na1B Na1D 94.4(2) . . ?
O1D Na1B Na1D 43.88(18) . . ?
N1B Na1B Na1D 107.4(2) . . ?
Na1A Na1B Na1D 61.99(12) . . ?
Na1C Na1B Na1D 60.58(12) . . ?
C1B O1B Na1A 135.0(6) . . ?
C1B O1B Na1B 129.7(6) . . ?
Na1A O1B Na1B 89.8(3) . . ?
C1B O1B Na1D 107.1(6) . . ?
Na1A O1B Na1D 91.6(3) . . ?
Na1B O1B Na1D 89.6(3) . . ?
C12B N1B C19B 108.4(8) . . ?
C12B N1B C11B 109.0(8) . . ?
C19B N1B C11B 109.2(8) . . ?
C12B N1B Na1B 113.6(6) . . ?
C19B N1B Na1B 116.9(7) . . ?
C11B N1B Na1B 99.0(6) . . ?
O1B C1B C10B 121.0(8) . . ?
O1B C1B C2B 121.0(9) . . ?
C10B C1B C2B 118.0(8) . . ?
O1B C1B Na1D 48.4(5) . . ?
C10B C1B Na1D 136.9(6) . . ?
C2B C1B Na1D 85.6(6) . . ?
C7B C2B C3B 119.2(10) . . ?
C7B C2B C1B 121.2(9) . . ?
C3B C2B C1B 119.6(9) . . ?
C4B C3B C2B 120.5(11) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C3B C4B C5B 121.0(10) . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B H4B 119.5 . . ?
C6B C5B C4B 119.8(10) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C5B C6B C7B 120.2(10) . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B H6B 119.9 . . ?
C2B C7B C8B 119.5(10) . . ?
C2B C7B C6B 119.2(10) . . ?
C8B C7B C6B 121.3(10) . . ?
C9B C8B C7B 119.9(9) . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8B C9B C10B 122.4(10) . . ?
C8B C9B H9B 118.8 . . ?
C10B C9B H9B 118.8 . . ?
C1B C10B C9B 118.8(9) . . ?
C1B C10B C11B 123.9(8) . . ?
C9B C10B C11B 117.2(8) . . ?
N1B C11B C10B 116.4(8) . . ?
N1B C11B H11C 108.2 . . ?
C10B C11B H11C 108.2 . . ?
N1B C11B H11D 108.2 . . ?
C10B C11B H11D 108.2 . . ?
H11C C11B H11D 107.3 . . ?
N1B C12B C13B 115.2(9) . . ?
N1B C12B H12C 108.5 . . ?
C13B C12B H12C 108.5 . . ?
N1B C12B H12D 108.5 . . ?
C13B C12B H12D 108.5 . . ?
H12C C12B H12D 107.5 . . ?
C14B C13B C18B 118.5(12) . . ?
C14B C13B C12B 121.9(10) . . ?
C18B C13B C12B 119.6(10) . . ?
C15B C14B C13B 121.6(12) . . ?
C15B C14B H14B 119.2 . . ?
C13B C14B H14B 119.2 . . ?
C14B C15B C16B 119.1(13) . . ?
C14B C15B H15B 120.4 . . ?
C16B C15B H15B 120.4 . . ?
C17B C16B C15B 119.4(13) . . ?
C17B C16B H16B 120.3 . . ?
C15B C16B H16B 120.3 . . ?
C18B C17B C16B 120.7(13) . . ?
C18B C17B H17B 119.6 . . ?
C16B C17B H17B 119.6 . . ?
C17B C18B C13B 120.5(12) . . ?
C17B C18B H18B 119.7 . . ?
C13B C18B H18B 119.7 . . ?
N1B C19B C20B 112.7(9) . . ?
N1B C19B H19C 109.0 . . ?
C20B C19B H19C 109.0 . . ?
N1B C19B H19D 109.0 . . ?
C20B C19B H19D 109.0 . . ?
H19C C19B H19D 107.8 . . ?
C21B C20B C25B 118.1(10) . . ?
C21B C20B C19B 121.6(10) . . ?
C25B C20B C19B 120.3(9) . . ?
C20B C21B C22B 124.5(11) . . ?
C20B C21B H21B 117.7 . . ?
C22B C21B H21B 117.7 . . ?
C21B C22B C23B 116.3(10) . . ?
C21B C22B H22B 121.9 . . ?
C23B C22B H22B 121.9 . . ?
C24B C23B C22B 121.4(10) . . ?
C24B C23B H23B 119.3 . . ?
C22B C23B H23B 119.3 . . ?
C23B C24B C25B 120.2(11) . . ?
C23B C24B H24B 119.9 . . ?
C25B C24B H24B 119.9 . . ?
C20B C25B C24B 119.5(10) . . ?
C20B C25B H25B 120.3 . . ?
C24B C25B H25B 120.3 . . ?
O1A Na1C O2C 102.6(3) . . ?
O1A Na1C O1D 93.0(3) . . ?
O2C Na1C O1D 121.5(3) . . ?
O1A Na1C O1C 94.6(3) . . ?
O2C Na1C O1C 139.5(4) . . ?
O1D Na1C O1C 93.4(3) . . ?
O1A Na1C C1D 111.4(3) . . ?
O2C Na1C C1D 97.8(3) . . ?
O1D Na1C C1D 26.5(3) . . ?
O1C Na1C C1D 109.6(3) . . ?
O1A Na1C Na1A 47.2(2) . . ?
O2C Na1C Na1A 137.8(3) . . ?
O1D Na1C Na1A 92.7(2) . . ?
O1C Na1C Na1A 47.47(18) . . ?
C1D Na1C Na1A 119.1(3) . . ?
O1A Na1C Na1B 93.2(2) . . ?
O2C Na1C Na1B 161.8(3) . . ?
O1D Na1C Na1B 47.7(2) . . ?
O1C Na1C Na1B 45.77(19) . . ?
C1D Na1C Na1B 67.7(2) . . ?
Na1A Na1C Na1B 60.25(12) . . ?
O1A Na1C Na1D 49.5(2) . . ?
O2C Na1C Na1D 125.2(3) . . ?
O1D Na1C Na1D 43.59(18) . . ?
O1C Na1C Na1D 93.7(2) . . ?
C1D Na1C Na1D 65.3(2) . . ?
Na1A Na1C Na1D 62.72(13) . . ?
Na1B Na1C Na1D 60.05(12) . . ?
C1C O1C Na1A 111.9(6) . . ?
C1C O1C Na1B 130.1(6) . . ?
Na1A O1C Na1B 87.1(3) . . ?
C1C O1C Na1C 137.5(6) . . ?
Na1A O1C Na1C 83.8(3) . . ?
Na1B O1C Na1C 88.2(3) . . ?
C26C O2C C29C 107.9(8) . . ?
C26C O2C Na1C 126.9(7) . . ?
C29C O2C Na1C 122.6(6) . . ?
C19C N1C C12C 112.1(14) . . ?
C19C N1C C11C 109.3(12) . . ?
C12C N1C C11C 110.9(11) . . ?
C12C N1C C19I 107(4) . . ?
C11C N1C C19I 121(3) . . ?
O1C C1C C10C 123.0(10) . . ?
O1C C1C C2C 118.0(9) . . ?
C10C C1C C2C 119.0(10) . . ?
O1C C1C Na1A 44.2(4) . . ?
C10C C1C Na1A 139.8(8) . . ?
C2C C1C Na1A 86.8(7) . . ?
C3C C2C C7C 117.1(11) . . ?
C3C C2C C1C 124.4(10) . . ?
C7C C2C C1C 118.4(11) . . ?
C4C C3C C2C 123.3(11) . . ?
C4C C3C H3C 118.4 . . ?
C2C C3C H3C 118.4 . . ?
C3C C4C C5C 120.8(11) . . ?
C3C C4C H4C 119.6 . . ?
C5C C4C H4C 119.6 . . ?
C6C C5C C4C 119.2(12) . . ?
C6C C5C H5C 120.4 . . ?
C4C C5C H5C 120.4 . . ?
C5C C6C C7C 121.5(12) . . ?
C5C C6C H6C 119.3 . . ?
C7C C6C H6C 119.3 . . ?
C6C C7C C8C 122.2(13) . . ?
C6C C7C C2C 118.0(12) . . ?
C8C C7C C2C 119.8(13) . . ?
C9C C8C C7C 119.5(14) . . ?
C9C C8C H8C 120.2 . . ?
C7C C8C H8C 120.2 . . ?
C8C C9C C10C 121.9(13) . . ?
C8C C9C H9C 119.1 . . ?
C10C C9C H9C 119.1 . . ?
C1C C10C C9C 120.8(11) . . ?
C1C C10C C11C 123.4(10) . . ?
C9C C10C C11C 115.9(11) . . ?
N1C C11C C10C 111.6(11) . . ?
N1C C11C H11E 109.3 . . ?
C10C C11C H11E 109.3 . . ?
N1C C11C H11F 109.3 . . ?
C10C C11C H11F 109.3 . . ?
H11E C11C H11F 108.0 . . ?
N1C C12C C13C 113.7(11) . . ?
N1C C12C H12E 108.8 . . ?
C13C C12C H12E 108.8 . . ?
N1C C12C H12F 108.8 . . ?
C13C C12C H12F 108.8 . . ?
H12E C12C H12F 107.7 . . ?
C14C C13C C18C 120.0 . . ?
C14C C13C C12C 120.1(7) . . ?
C18C C13C C12C 119.9(7) . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C17C C16C H16C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C16C C17C C18C 120.0 . . ?
C16C C17C H17C 120.0 . . ?
C18C C17C H17C 120.0 . . ?
C17C C18C C13C 120.0 . . ?
C17C C18C H18C 120.0 . . ?
C13C C18C H18C 120.0 . . ?
N1C C19C C20C 111.1(17) . . ?
N1C C19C H19E 109.4 . . ?
C20C C19C H19E 109.4 . . ?
N1C C19C H19F 109.4 . . ?
C20C C19C H19F 109.4 . . ?
H19E C19C H19F 108.0 . . ?
C25C C20C C21C 117.3(15) . . ?
C25C C20C C19C 119.2(16) . . ?
C21C C20C C19C 122.5(16) . . ?
C20C C21C C22C 119.8(16) . . ?
C20C C21C H21C 120.1 . . ?
C22C C21C H21C 120.1 . . ?
C23C C22C C21C 121.6(17) . . ?
C23C C22C H22C 119.2 . . ?
C21C C22C H22C 119.2 . . ?
C22C C23C C24C 117.2(17) . . ?
C22C C23C H23C 121.4 . . ?
C24C C23C H23C 121.4 . . ?
C23C C24C C25C 121.2(17) . . ?
C23C C24C H24C 119.4 . . ?
C25C C24C H24C 119.4 . . ?
C20C C25C C24C 121.4(16) . . ?
C20C C25C H25C 119.3 . . ?
C24C C25C H25C 119.3 . . ?
C20I C19I N1C 127(5) . . ?
C20I C19I H19G 105.7 . . ?
N1C C19I H19G 105.7 . . ?
C20I C19I H19H 105.7 . . ?
N1C C19I H19H 105.7 . . ?
H19G C19I H19H 106.1 . . ?
C21I C20I C25I 120.00(5) . . ?
C21I C20I C19I 114(4) . . ?
C25I C20I C19I 124(4) . . ?
C22I C21I C20I 120.00(6) . . ?
C22I C21I H21I 120.0 . . ?
C20I C21I H21I 120.0 . . ?
C21I C22I C23I 120.0 . . ?
C21I C22I H22I 120.0 . . ?
C23I C22I H22I 120.0 . . ?
C22I C23I C24I 120.0 . . ?
C22I C23I H23I 120.0 . . ?
C24I C23I H23I 120.0 . . ?
C25I C24I C23I 120.00(7) . . ?
C25I C24I H24I 120.0 . . ?
C23I C24I H24I 120.0 . . ?
C24I C25I C20I 120.0 . . ?
C24I C25I H25I 120.0 . . ?
C20I C25I H25I 120.0 . . ?
O2C C26C C27C 107.7(9) . . ?
O2C C26C H26A 110.2 . . ?
C27C C26C H26A 110.2 . . ?
O2C C26C H26B 110.2 . . ?
C27C C26C H26B 110.2 . . ?
H26A C26C H26B 108.5 . . ?
C26C C27C C28C 104.1(9) . . ?
C26C C27C H27A 110.9 . . ?
C28C C27C H27A 110.9 . . ?
C26C C27C H27B 110.9 . . ?
C28C C27C H27B 110.9 . . ?
H27A C27C H27B 109.0 . . ?
C29C C28C C27C 102.3(9) . . ?
C29C C28C H28A 111.3 . . ?
C27C C28C H28A 111.3 . . ?
C29C C28C H28B 111.3 . . ?
C27C C28C H28B 111.3 . . ?
H28A C28C H28B 109.2 . . ?
O2C C29C C28C 104.3(9) . . ?
O2C C29C H29A 110.9 . . ?
C28C C29C H29A 110.9 . . ?
O2C C29C H29B 110.9 . . ?
C28C C29C H29B 110.9 . . ?
H29A C29C H29B 108.9 . . ?
O1D Na1D O2D 121.5(3) . . ?
O1D Na1D O1B 90.9(3) . . ?
O2D Na1D O1B 108.6(3) . . ?
O1D Na1D O1A 87.4(3) . . ?
O2D Na1D O1A 146.4(3) . . ?
O1B Na1D O1A 85.8(3) . . ?
O1D Na1D C1B 108.0(3) . . ?
O2D Na1D C1B 84.6(3) . . ?
O1B Na1D C1B 24.5(2) . . ?
O1A Na1D C1B 103.7(3) . . ?
O1D Na1D Na1B 47.3(2) . . ?
O2D Na1D Na1B 124.0(3) . . ?
O1B Na1D Na1B 43.65(19) . . ?
O1A Na1D Na1B 87.6(2) . . ?
C1B Na1D Na1B 62.1(2) . . ?
O1D Na1D Na1C 45.1(2) . . ?
O2D Na1D Na1C 161.8(3) . . ?
O1B Na1D Na1C 85.8(2) . . ?
O1A Na1D Na1C 42.37(18) . . ?
C1B Na1D Na1C 110.2(2) . . ?
Na1B Na1D Na1C 59.37(12) . . ?
O1D Na1D Na1A 88.0(2) . . ?
O2D Na1D Na1A 142.3(3) . . ?
O1B Na1D Na1A 42.69(19) . . ?
O1A Na1D Na1A 43.12(19) . . ?
C1B Na1D Na1A 62.7(2) . . ?
Na1B Na1D Na1A 57.75(12) . . ?
Na1C Na1D Na1A 55.77(11) . . ?
C1D O1D Na1D 136.5(7) . . ?
C1D O1D Na1C 103.0(6) . . ?
Na1D O1D Na1C 91.3(3) . . ?
C1D O1D Na1B 132.3(6) . . ?
Na1D O1D Na1B 88.8(3) . . ?
Na1C O1D Na1B 86.6(3) . . ?
C26D O2D C29D 108.7(9) . . ?
C26D O2D Na1D 128.3(8) . . ?
C29D O2D Na1D 122.2(7) . . ?
C19D N1D C12D 113.3(9) . . ?
C19D N1D C11D 113.6(8) . . ?
C12D N1D C11D 110.6(9) . . ?
O1D C1D C10D 121.8(9) . . ?
O1D C1D C2D 121.4(9) . . ?
C10D C1D C2D 116.7(9) . . ?
O1D C1D Na1C 50.5(5) . . ?
C10D C1D Na1C 135.9(7) . . ?
C2D C1D Na1C 86.4(6) . . ?
C7D C2D C1D 120.9(10) . . ?
C7D C2D C3D 119.7(10) . . ?
C1D C2D C3D 118.9(9) . . ?
C4D C3D C2D 118.8(10) . . ?
C4D C3D H3D 120.6 . . ?
C2D C3D H3D 120.6 . . ?
C5D C4D C3D 121.6(12) . . ?
C5D C4D H4D 119.2 . . ?
C3D C4D H4D 119.2 . . ?
C4D C5D C6D 120.4(10) . . ?
C4D C5D H5D 119.8 . . ?
C6D C5D H5D 119.8 . . ?
C5D C6D C7D 121.5(10) . . ?
C5D C6D H6D 119.2 . . ?
C7D C6D H6D 119.2 . . ?
C8D C7D C2D 121.1(10) . . ?
C8D C7D C6D 121.0(10) . . ?
C2D C7D C6D 117.9(11) . . ?
C7D C8D C9D 121.2(10) . . ?
C7D C8D H8D 119.4 . . ?
C9D C8D H8D 119.4 . . ?
C8D C9D C10D 119.6(10) . . ?
C8D C9D H9D 120.2 . . ?
C10D C9D H9D 120.2 . . ?
C1D C10D C9D 120.4(9) . . ?
C1D C10D C11D 120.2(9) . . ?
C9D C10D C11D 119.4(9) . . ?
N1D C11D C10D 112.5(8) . . ?
N1D C11D H11G 109.1 . . ?
C10D C11D H11G 109.1 . . ?
N1D C11D H11H 109.1 . . ?
C10D C11D H11H 109.1 . . ?
H11G C11D H11H 107.8 . . ?
N1D C12D C13D 112.6(9) . . ?
N1D C12D H12G 109.1 . . ?
C13D C12D H12G 109.1 . . ?
N1D C12D H12H 109.1 . . ?
C13D C12D H12H 109.1 . . ?
H12G C12D H12H 107.8 . . ?
C18D C13D C14D 117.1(11) . . ?
C18D C13D C12D 117.8(11) . . ?
C14D C13D C12D 125.0(10) . . ?
C15D C14D C13D 122.5(11) . . ?
C15D C14D H14D 118.7 . . ?
C13D C14D H14D 118.7 . . ?
C14D C15D C16D 120.1(11) . . ?
C14D C15D H15D 119.9 . . ?
C16D C15D H15D 119.9 . . ?
C17D C16D C15D 120.3(11) . . ?
C17D C16D H16D 119.9 . . ?
C15D C16D H16D 119.9 . . ?
C16D C17D C18D 117.9(10) . . ?
C16D C17D H17D 121.1 . . ?
C18D C17D H17D 121.1 . . ?
C13D C18D C17D 121.9(11) . . ?
C13D C18D H18D 119.0 . . ?
C17D C18D H18D 119.0 . . ?
N1D C19D C20D 114.2(9) . . ?
N1D C19D H19I 108.7 . . ?
C20D C19D H19I 108.7 . . ?
N1D C19D H19J 108.7 . . ?
C20D C19D H19J 108.7 . . ?
H19I C19D H19J 107.6 . . ?
C21D C20D C25D 118.0(10) . . ?
C21D C20D C19D 122.2(10) . . ?
C25D C20D C19D 119.8(9) . . ?
C20D C21D C22D 121.4(10) . . ?
C20D C21D H21D 119.3 . . ?
C22D C21D H21D 119.3 . . ?
C21D C22D C23D 120.7(11) . . ?
C21D C22D H22D 119.6 . . ?
C23D C22D H22D 119.6 . . ?
C22D C23D C24D 118.6(12) . . ?
C22D C23D H23D 120.7 . . ?
C24D C23D H23D 120.7 . . ?
C25D C24D C23D 121.2(11) . . ?
C25D C24D H24D 119.4 . . ?
C23D C24D H24D 119.4 . . ?
C24D C25D C20D 119.9(10) . . ?
C24D C25D H25D 120.0 . . ?
C20D C25D H25D 120.0 . . ?
O2D C26D C27D 108.6(11) . . ?
O2D C26D H26C 110.0 . . ?
C27D C26D H26C 110.0 . . ?
O2D C26D H26D 110.0 . . ?
C27D C26D H26D 110.0 . . ?
H26C C26D H26D 108.4 . . ?
C26D C27D C28D 102.3(10) . . ?
C26D C27D H27C 111.3 . . ?
C28D C27D H27C 111.3 . . ?
C26D C27D H27D 111.3 . . ?
C28D C27D H27D 111.3 . . ?
H27C C27D H27D 109.2 . . ?
C29D C28D C27D 103.9(10) . . ?
C29D C28D H28C 111.0 . . ?
C27D C28D H28C 111.0 . . ?
C29D C28D H28D 111.0 . . ?
C27D C28D H28D 111.0 . . ?
H28C C28D H28D 109.0 . . ?
O2D C29D C28D 105.2(9) . . ?
O2D C29D H29C 110.7 . . ?
C28D C29D H29C 110.7 . . ?
O2D C29D H29D 110.7 . . ?
C28D C29D H29D 110.7 . . ?
H29C C29D H29D 108.8 . . ?
O1F Na1E O1E 94.9(3) . . ?
O1F Na1E O1G 93.2(3) . . ?
O1E Na1E O1G 92.6(3) . . ?
O1F Na1E N1E 134.5(3) . . ?
O1E Na1E N1E 94.1(3) . . ?
O1G Na1E N1E 130.8(3) . . ?
O1F Na1E C1E 100.1(3) . . ?
O1E Na1E C1E 23.1(2) . . ?
O1G Na1E C1E 114.5(3) . . ?
N1E Na1E C1E 74.4(3) . . ?
O1F Na1E C1G 107.2(3) . . ?
O1E Na1E C1G 109.2(3) . . ?
O1G Na1E C1G 23.3(3) . . ?
N1E Na1E C1G 111.5(3) . . ?
C1E Na1E C1G 127.4(3) . . ?
O1F Na1E Na1G 93.2(2) . . ?
O1E Na1E Na1G 44.5(2) . . ?
O1G Na1E Na1G 48.20(19) . . ?
N1E Na1E Na1G 123.1(3) . . ?
C1E Na1E Na1G 67.1(2) . . ?
C1G Na1E Na1G 67.3(2) . . ?
O1F Na1E Na1F 46.05(18) . . ?
O1E Na1E Na1F 93.2(2) . . ?
O1G Na1E Na1F 47.3(2) . . ?
N1E Na1E Na1F 172.6(3) . . ?
C1E Na1E Na1F 113.0(2) . . ?
C1G Na1E Na1F 64.5(2) . . ?
Na1G Na1E Na1F 62.03(12) . . ?
O1F Na1E Na1H 45.9(2) . . ?
O1E Na1E Na1H 49.1(2) . . ?
O1G Na1E Na1H 93.4(2) . . ?
N1E Na1E Na1H 126.5(3) . . ?
C1E Na1E Na1H 58.4(2) . . ?
C1G Na1E Na1H 116.5(2) . . ?
Na1G Na1E Na1H 61.14(12) . . ?
Na1F Na1E Na1H 60.10(12) . . ?
C1E O1E Na1G 152.8(6) . . ?
C1E O1E Na1E 114.8(6) . . ?
Na1G O1E Na1E 88.9(3) . . ?
C1E O1E Na1H 105.1(6) . . ?
Na1G O1E Na1H 88.2(3) . . ?
Na1E O1E Na1H 87.4(3) . . ?
C11E N1E C19E 109.8(8) . . ?
C11E N1E C12E 113.0(8) . . ?
C19E N1E C12E 110.8(8) . . ?
C11E N1E Na1E 97.9(6) . . ?
C19E N1E Na1E 127.1(7) . . ?
C12E N1E Na1E 97.2(6) . . ?
O1E C1E C10E 122.2(9) . . ?
O1E C1E C2E 119.6(8) . . ?
C10E C1E C2E 118.1(9) . . ?
O1E C1E Na1E 42.2(4) . . ?
C10E C1E Na1E 87.1(6) . . ?
C2E C1E Na1E 144.8(6) . . ?
O1E C1E Na1H 50.6(5) . . ?
C10E C1E Na1H 141.2(6) . . ?
C2E C1E Na1H 81.4(6) . . ?
Na1E C1E Na1H 64.4(2) . . ?
C3E C2E C1E 121.6(9) . . ?
C3E C2E C7E 117.9(9) . . ?
C1E C2E C7E 120.4(9) . . ?
C4E C3E C2E 123.3(10) . . ?
C4E C3E H3E 118.3 . . ?
C2E C3E H3E 118.3 . . ?
C3E C4E C5E 118.3(10) . . ?
C3E C4E H4E 120.8 . . ?
C5E C4E H4E 120.8 . . ?
C6E C5E C4E 121.7(10) . . ?
C6E C5E H5E 119.1 . . ?
C4E C5E H5E 119.1 . . ?
C5E C6E C7E 120.9(9) . . ?
C5E C6E H6E 119.6 . . ?
C7E C6E H6E 119.6 . . ?
C8E C7E C2E 118.5(9) . . ?
C8E C7E C6E 123.7(9) . . ?
C2E C7E C6E 117.6(9) . . ?
C9E C8E C7E 119.7(9) . . ?
C9E C8E H8E 120.1 . . ?
C7E C8E H8E 120.1 . . ?
C8E C9E C10E 123.8(9) . . ?
C8E C9E H9E 118.1 . . ?
C10E C9E H9E 118.1 . . ?
C1E C10E C9E 118.6(9) . . ?
C1E C10E C11E 120.7(9) . . ?
C9E C10E C11E 120.6(9) . . ?
N1E C11E C10E 115.3(9) . . ?
N1E C11E H11I 108.4 . . ?
C10E C11E H11I 108.4 . . ?
N1E C11E H11J 108.4 . . ?
C10E C11E H11J 108.4 . . ?
H11I C11E H11J 107.5 . . ?
N1E C12E C13E 117.3(9) . . ?
N1E C12E H12I 108.0 . . ?
C13E C12E H12I 108.0 . . ?
N1E C12E H12J 108.0 . . ?
C13E C12E H12J 108.0 . . ?
H12I C12E H12J 107.2 . . ?
C14E C13E C18E 118.2(10) . . ?
C14E C13E C12E 120.1(10) . . ?
C18E C13E C12E 121.7(9) . . ?
C15E C14E C13E 120.8(12) . . ?
C15E C14E H14E 119.6 . . ?
C13E C14E H14E 119.6 . . ?
C14E C15E C16E 121.5(12) . . ?
C14E C15E H15E 119.3 . . ?
C16E C15E H15E 119.3 . . ?
C15E C16E C17E 119.0(12) . . ?
C15E C16E H16E 120.5 . . ?
C17E C16E H16E 120.5 . . ?
C18E C17E C16E 120.9(12) . . ?
C18E C17E H17E 119.5 . . ?
C16E C17E H17E 119.5 . . ?
C17E C18E C13E 119.6(11) . . ?
C17E C18E H18E 120.2 . . ?
C13E C18E H18E 120.2 . . ?
N1E C19E C20E 116.0(9) . . ?
N1E C19E H19K 108.3 . . ?
C20E C19E H19K 108.3 . . ?
N1E C19E H19L 108.3 . . ?
C20E C19E H19L 108.3 . . ?
H19K C19E H19L 107.4 . . ?
C25E C20E C21E 117.0(10) . . ?
C25E C20E C19E 120.3(9) . . ?
C21E C20E C19E 122.4(10) . . ?
C22E C21E C20E 120.7(11) . . ?
C22E C21E H21E 119.6 . . ?
C20E C21E H21E 119.6 . . ?
C21E C22E C23E 121.0(11) . . ?
C21E C22E H22E 119.5 . . ?
C23E C22E H22E 119.5 . . ?
C22E C23E C24E 121.0(11) . . ?
C22E C23E H23E 119.5 . . ?
C24E C23E H23E 119.5 . . ?
C25E C24E C23E 117.1(9) . . ?
C25E C24E H24E 121.5 . . ?
C23E C24E H24E 121.5 . . ?
C24E C25E C20E 123.1(10) . . ?
C24E C25E H25E 118.4 . . ?
C20E C25E H25E 118.4 . . ?
O1F Na1F O1G 91.6(3) . . ?
O1F Na1F O1H 91.2(3) . . ?
O1G Na1F O1H 91.9(3) . . ?
O1F Na1F N1F 85.5(3) . . ?
O1G Na1F N1F 146.9(3) . . ?
O1H Na1F N1F 121.1(3) . . ?
O1F Na1F Na1E 45.57(19) . . ?
O1G Na1F Na1E 46.1(2) . . ?
O1H Na1F Na1E 89.9(2) . . ?
N1F Na1F Na1E 124.3(2) . . ?
O1F Na1F Na1H 46.9(2) . . ?
O1G Na1F Na1H 93.9(2) . . ?
O1H Na1F Na1H 44.35(19) . . ?
N1F Na1F Na1H 107.5(2) . . ?
Na1E Na1F Na1H 61.84(12) . . ?
O1F Na1F Na1G 89.9(2) . . ?
O1G Na1F Na1G 46.13(19) . . ?
O1H Na1F Na1G 45.87(19) . . ?
N1F Na1F Na1G 166.1(3) . . ?
Na1E Na1F Na1G 58.36(12) . . ?
Na1H Na1F Na1G 60.56(12) . . ?
C1F O1F Na1E 135.4(6) . . ?
C1F O1F Na1F 128.6(6) . . ?
Na1E O1F Na1F 88.4(3) . . ?
C1F O1F Na1H 111.6(6) . . ?
Na1E O1F Na1H 90.7(3) . . ?
Na1F O1F Na1H 88.3(3) . . ?
C19F N1F C11F 110.9(7) . . ?
C19F N1F C12F 109.5(8) . . ?
C11F N1F C12F 109.2(7) . . ?
C19F N1F Na1F 115.0(6) . . ?
C11F N1F Na1F 99.0(5) . . ?
C12F N1F Na1F 112.7(6) . . ?
O1F C1F C10F 123.0(8) . . ?
O1F C1F C2F 118.5(8) . . ?
C10F C1F C2F 118.5(9) . . ?
O1F C1F Na1H 45.1(5) . . ?
C10F C1F Na1H 138.9(6) . . ?
C2F C1F Na1H 87.6(6) . . ?
C3F C2F C7F 120.2(9) . . ?
C3F C2F C1F 121.6(9) . . ?
C7F C2F C1F 118.2(9) . . ?
C4F C3F C2F 121.8(11) . . ?
C4F C3F H3F 119.1 . . ?
C2F C3F H3F 119.1 . . ?
C5F C4F C3F 119.3(10) . . ?
C5F C4F H4F 120.4 . . ?
C3F C4F H4F 120.4 . . ?
C4F C5F C6F 122.0(10) . . ?
C4F C5F H5F 119.0 . . ?
C6F C5F H5F 119.0 . . ?
C5F C6F C7F 121.1(10) . . ?
C5F C6F H6F 119.4 . . ?
C7F C6F H6F 119.4 . . ?
C8F C7F C2F 121.1(9) . . ?
C8F C7F C6F 123.3(10) . . ?
C2F C7F C6F 115.6(9) . . ?
C7F C8F C9F 119.0(10) . . ?
C7F C8F H8F 120.5 . . ?
C9F C8F H8F 120.5 . . ?
C8F C9F C10F 123.1(10) . . ?
C8F C9F H9F 118.5 . . ?
C10F C9F H9F 118.5 . . ?
C1F C10F C9F 119.8(9) . . ?
C1F C10F C11F 122.1(8) . . ?
C9F C10F C11F 118.1(9) . . ?
N1F C11F C10F 117.1(8) . . ?
N1F C11F H11K 108.0 . . ?
C10F C11F H11K 108.0 . . ?
N1F C11F H11L 108.0 . . ?
C10F C11F H11L 108.0 . . ?
H11K C11F H11L 107.3 . . ?
N1F C12F C13F 111.9(8) . . ?
N1F C12F H12K 109.2 . . ?
C13F C12F H12K 109.2 . . ?
N1F C12F H12L 109.2 . . ?
C13F C12F H12L 109.2 . . ?
H12K C12F H12L 107.9 . . ?
C14F C13F C18F 118.3(12) . . ?
C14F C13F C12F 123.7(11) . . ?
C18F C13F C12F 117.9(11) . . ?
C15F C14F C13F 123.3(14) . . ?
C15F C14F H14F 118.4 . . ?
C13F C14F H14F 118.4 . . ?
C14F C15F C16F 119.0(17) . . ?
C14F C15F H15F 120.5 . . ?
C16F C15F H15F 120.5 . . ?
C15F C16F C17F 119.3(15) . . ?
C15F C16F H16F 120.3 . . ?
C17F C16F H16F 120.3 . . ?
C18F C17F C16F 122.4(14) . . ?
C18F C17F H17F 118.8 . . ?
C16F C17F H17F 118.8 . . ?
C17F C18F C13F 117.6(13) . . ?
C17F C18F H18F 121.2 . . ?
C13F C18F H18F 121.2 . . ?
N1F C19F C20F 113.9(8) . . ?
N1F C19F H19M 108.8 . . ?
C20F C19F H19M 108.8 . . ?
N1F C19F H19N 108.8 . . ?
C20F C19F H19N 108.8 . . ?
H19M C19F H19N 107.7 . . ?
C21F C20F C25F 116.9(10) . . ?
C21F C20F C19F 122.8(10) . . ?
C25F C20F C19F 120.2(10) . . ?
C20F C21F C22F 120.0(12) . . ?
C20F C21F H21F 120.0 . . ?
C22F C21F H21F 120.0 . . ?
C23F C22F C21F 120.8(12) . . ?
C23F C22F H22F 119.6 . . ?
C21F C22F H22F 119.6 . . ?
C22F C23F C24F 121.1(11) . . ?
C22F C23F H23F 119.4 . . ?
C24F C23F H23F 119.4 . . ?
C23F C24F C25F 119.1(12) . . ?
C23F C24F H24F 120.5 . . ?
C25F C24F H24F 120.5 . . ?
C24F C25F C20F 121.9(10) . . ?
C24F C25F H25F 119.0 . . ?
C20F C25F H25F 119.0 . . ?
O1E Na1G O2G 104.3(3) . . ?
O1E Na1G O1H 93.4(3) . . ?
O2G Na1G O1H 117.6(3) . . ?
O1E Na1G O1G 93.1(3) . . ?
O2G Na1G O1G 142.8(3) . . ?
O1H Na1G O1G 93.4(3) . . ?
O1E Na1G C1H 111.0(3) . . ?
O2G Na1G C1H 94.7(3) . . ?
O1H Na1G C1H 25.4(3) . . ?
O1G Na1G C1H 109.5(3) . . ?
O1E Na1G Na1E 46.5(2) . . ?
O2G Na1G Na1E 141.5(3) . . ?
O1H Na1G Na1E 92.2(2) . . ?
O1G Na1G Na1E 46.8(2) . . ?
C1H Na1G Na1E 117.5(2) . . ?
O1E Na1G Na1F 92.6(2) . . ?
O2G Na1G Na1F 158.9(3) . . ?
O1H Na1G Na1F 47.52(19) . . ?
O1G Na1G Na1F 45.91(19) . . ?
C1H Na1G Na1F 67.0(2) . . ?
Na1E Na1G Na1F 59.61(12) . . ?
O1E Na1G Na1H 49.6(2) . . ?
O2G Na1G Na1H 123.4(3) . . ?
O1H Na1G Na1H 43.8(2) . . ?
O1G Na1G Na1H 93.0(2) . . ?
C1H Na1G Na1H 64.5(2) . . ?
Na1E Na1G Na1H 61.91(12) . . ?
Na1F Na1G Na1H 59.61(12) . . ?
C1G O1G Na1E 114.2(6) . . ?
C1G O1G Na1F 128.9(6) . . ?
Na1E O1G Na1F 86.6(3) . . ?
C1G O1G Na1G 137.2(6) . . ?
Na1E O1G Na1G 85.0(3) . . ?
Na1F O1G Na1G 88.0(3) . . ?
C26G O2G C29G 107.5(8) . . ?
C26G O2G Na1G 127.0(6) . . ?
C29G O2G Na1G 122.1(6) . . ?
C19G N1G C12G 109.1(10) . . ?
C19G N1G C11G 110.3(9) . . ?
C12G N1G C11G 110.3(10) . . ?
O1G C1G C10G 122.0(9) . . ?
O1G C1G C2G 119.8(9) . . ?
C10G C1G C2G 118.0(10) . . ?
O1G C1G Na1E 42.5(4) . . ?
C10G C1G Na1E 138.5(8) . . ?
C2G C1G Na1E 87.9(6) . . ?
C7G C2G C3G 122.0(10) . . ?
C7G C2G C1G 118.5(10) . . ?
C3G C2G C1G 119.4(10) . . ?
C4G C3G C2G 119.4(10) . . ?
C4G C3G H3G 120.3 . . ?
C2G C3G H3G 120.3 . . ?
C5G C4G C3G 118.9(12) . . ?
C5G C4G H4G 120.5 . . ?
C3G C4G H4G 120.5 . . ?
C6G C5G C4G 122.8(11) . . ?
C6G C5G H5G 118.6 . . ?
C4G C5G H5G 118.6 . . ?
C5G C6G C7G 120.9(12) . . ?
C5G C6G H6G 119.5 . . ?
C7G C6G H6G 119.5 . . ?
C8G C7G C2G 122.3(11) . . ?
C8G C7G C6G 121.8(12) . . ?
C2G C7G C6G 115.9(11) . . ?
C9G C8G C7G 119.1(13) . . ?
C9G C8G H8G 120.4 . . ?
C7G C8G H8G 120.4 . . ?
C8G C9G C10G 121.8(13) . . ?
C8G C9G H9G 119.1 . . ?
C10G C9G H9G 119.1 . . ?
C1G C10G C9G 120.0(11) . . ?
C1G C10G C11G 122.3(10) . . ?
C9G C10G C11G 117.6(11) . . ?
N1G C11G C10G 110.4(10) . . ?
N1G C11G H11M 109.6 . . ?
C10G C11G H11M 109.6 . . ?
N1G C11G H11N 109.6 . . ?
C10G C11G H11N 109.6 . . ?
H11M C11G H11N 108.1 . . ?
N1G C12G C13G 111.5(11) . . ?
N1G C12G H12M 109.3 . . ?
C13G C12G H12M 109.3 . . ?
N1G C12G H12N 109.3 . . ?
C13G C12G H12N 109.3 . . ?
H12M C12G H12N 108.0 . . ?
C14G C13G C18G 117.8(13) . . ?
C14G C13G C12G 123.5(13) . . ?
C18G C13G C12G 118.5(12) . . ?
C13G C14G C15G 122.3(15) . . ?
C13G C14G H14G 118.9 . . ?
C15G C14G H14G 118.9 . . ?
C16G C15G C14G 118.1(15) . . ?
C16G C15G H15G 121.0 . . ?
C14G C15G H15G 121.0 . . ?
C17G C16G C15G 122.8(15) . . ?
C17G C16G H16G 118.6 . . ?
C15G C16G H16G 118.6 . . ?
C16G C17G C18G 119.2(16) . . ?
C16G C17G H17G 120.4 . . ?
C18G C17G H17G 120.4 . . ?
C17G C18G C13G 119.5(15) . . ?
C17G C18G H18G 120.2 . . ?
C13G C18G H18G 120.2 . . ?
C20J C19G N1G 115(3) . . ?
N1G C19G C20G 112.2(12) . . ?
N1G C19G H19O 109.2 . . ?
C20G C19G H19O 109.2 . . ?
N1G C19G H19P 109.2 . . ?
C20G C19G H19P 109.2 . . ?
H19O C19G H19P 107.9 . . ?
C20J C19G H19Q 108.5 . . ?
N1G C19G H19Q 108.5 . . ?
C20J C19G H19R 108.5 . . ?
N1G C19G H19R 108.5 . . ?
H19Q C19G H19R 107.5 . . ?
C21G C20G C25G 120.0 . . ?
C21G C20G C19G 119.7(12) . . ?
C25G C20G C19G 120.3(12) . . ?
C20G C21G C22G 120.0 . . ?
C20G C21G H21G 120.0 . . ?
C22G C21G H21G 120.0 . . ?
C21G C22G C23G 120.0 . . ?
C21G C22G H22G 120.0 . . ?
C23G C22G H22G 120.0 . . ?
C24G C23G C22G 120.0 . . ?
C24G C23G H23G 120.0 . . ?
C22G C23G H23G 120.0 . . ?
C25G C24G C23G 120.0 . . ?
C25G C24G H24G 120.0 . . ?
C23G C24G H24G 120.0 . . ?
C24G C25G C20G 120.0 . . ?
C24G C25G H25G 120.0 . . ?
C20G C25G H25G 120.0 . . ?
C19G C20J C25J 119(5) . . ?
C19G C20J C21J 128(5) . . ?
C25J C20J C21J 114(5) . . ?
C20J C21J C22J 121(4) . . ?
C20J C21J H21J 119.5 . . ?
C22J C21J H21J 119.5 . . ?
C23J C22J C21J 111(4) . . ?
C23J C22J H22J 124.3 . . ?
C21J C22J H22J 124.3 . . ?
C24J C23J C22J 126(5) . . ?
C24J C23J H23J 116.9 . . ?
C22J C23J H23J 116.9 . . ?
C23J C24J C25J 119(4) . . ?
C23J C24J H24J 120.5 . . ?
C25J C24J H24J 120.5 . . ?
C20J C25J C24J 122(4) . . ?
C20J C25J H25J 118.8 . . ?
C24J C25J H25J 118.8 . . ?
O2G C26G C27G 107.0(9) . . ?
O2G C26G H26E 110.3 . . ?
C27G C26G H26E 110.3 . . ?
O2G C26G H26F 110.3 . . ?
C27G C26G H26F 110.3 . . ?
H26E C26G H26F 108.6 . . ?
C26G C27G C28G 103.4(9) . . ?
C26G C27G H27E 111.1 . . ?
C28G C27G H27E 111.1 . . ?
C26G C27G H27F 111.1 . . ?
C28G C27G H27F 111.1 . . ?
H27E C27G H27F 109.0 . . ?
C29G C28G C27G 104.8(10) . . ?
C29G C28G H28E 110.8 . . ?
C27G C28G H28E 110.8 . . ?
C29G C28G H28F 110.8 . . ?
C27G C28G H28F 110.8 . . ?
H28E C28G H28F 108.9 . . ?
O2G C29G C28G 103.0(10) . . ?
O2G C29G H29E 111.2 . . ?
C28G C29G H29E 111.2 . . ?
O2G C29G H29F 111.2 . . ?
C28G C29G H29F 111.2 . . ?
H29E C29G H29F 109.1 . . ?
O1H Na1H O2H 123.9(3) . . ?
O1H Na1H O1F 92.5(3) . . ?
O2H Na1H O1F 107.1(3) . . ?
O1H Na1H O1E 87.6(3) . . ?
O2H Na1H O1E 143.6(3) . . ?
O1F Na1H O1E 87.0(3) . . ?
O1H Na1H C1F 108.1(3) . . ?
O2H Na1H C1F 83.9(3) . . ?
O1F Na1H C1F 23.3(2) . . ?
O1E Na1H C1F 104.5(3) . . ?
O1H Na1H C1E 109.3(3) . . ?
O2H Na1H C1E 119.4(3) . . ?
O1F Na1H C1E 96.7(3) . . ?
O1E Na1H C1E 24.3(2) . . ?
C1F Na1H C1E 106.6(3) . . ?
O1H Na1H Na1F 47.73(19) . . ?
O2H Na1H Na1F 126.2(3) . . ?
O1F Na1H Na1F 44.81(18) . . ?
O1E Na1H Na1F 87.5(2) . . ?
C1F Na1H Na1F 62.1(2) . . ?
C1E Na1H Na1F 110.1(2) . . ?
O1H Na1H Na1G 45.5(2) . . ?
O2H Na1H Na1G 163.1(3) . . ?
O1F Na1H Na1G 87.9(2) . . ?
O1E Na1H Na1G 42.15(18) . . ?
C1F Na1H Na1G 111.2(2) . . ?
C1E Na1H Na1G 64.9(2) . . ?
Na1F Na1H Na1G 59.83(12) . . ?
O1H Na1H Na1E 89.3(2) . . ?
O2H Na1H Na1E 139.9(3) . . ?
O1F Na1H Na1E 43.44(18) . . ?
O1E Na1H Na1E 43.53(18) . . ?
C1F Na1H Na1E 62.79(19) . . ?
C1E Na1H Na1E 57.2(2) . . ?
Na1F Na1H Na1E 58.06(11) . . ?
Na1G Na1H Na1E 56.95(12) . . ?
C1H O1H Na1H 135.5(6) . . ?
C1H O1H Na1G 105.9(6) . . ?
Na1H O1H Na1G 90.6(3) . . ?
C1H O1H Na1F 133.1(6) . . ?
Na1H O1H Na1F 87.9(3) . . ?
Na1G O1H Na1F 86.6(3) . . ?
C29H O2H C26H 109.4(9) . . ?
C29H O2H Na1H 127.8(7) . . ?
C26H O2H Na1H 121.7(7) . . ?
C11H N1H C19H 112.3(9) . . ?
C11H N1H C12H 111.4(8) . . ?
C19H N1H C12H 109.8(9) . . ?
O1H C1H C10H 123.2(9) . . ?
O1H C1H C2H 119.3(9) . . ?
C10H C1H C2H 117.5(9) . . ?
O1H C1H Na1G 48.7(5) . . ?
C10H C1H Na1G 137.5(6) . . ?
C2H C1H Na1G 86.9(6) . . ?
C3H C2H C1H 122.7(10) . . ?
C3H C2H C7H 117.9(10) . . ?
C1H C2H C7H 119.5(10) . . ?
C4H C3H C2H 121.6(11) . . ?
C4H C3H H3H 119.2 . . ?
C2H C3H H3H 119.2 . . ?
C3H C4H C5H 122.0(12) . . ?
C3H C4H H4H 119.0 . . ?
C5H C4H H4H 119.0 . . ?
C6H C5H C4H 119.4(12) . . ?
C6H C5H H5H 120.3 . . ?
C4H C5H H5H 120.3 . . ?
C5H C6H C7H 121.2(11) . . ?
C5H C6H H6H 119.4 . . ?
C7H C6H H6H 119.4 . . ?
C8H C7H C2H 121.9(10) . . ?
C8H C7H C6H 120.1(10) . . ?
C2H C7H C6H 117.9(10) . . ?
C9H C8H C7H 117.8(10) . . ?
C9H C8H H8H 121.1 . . ?
C7H C8H H8H 121.1 . . ?
C8H C9H C10H 122.6(10) . . ?
C8H C9H H9H 118.7 . . ?
C10H C9H H9H 118.7 . . ?
C1H C10H C9H 120.4(10) . . ?
C1H C10H C11H 121.6(9) . . ?
C9H C10H C11H 118.0(9) . . ?
N1H C11H C10H 113.0(9) . . ?
N1H C11H H11O 109.0 . . ?
C10H C11H H11O 109.0 . . ?
N1H C11H H11P 109.0 . . ?
C10H C11H H11P 109.0 . . ?
H11O C11H H11P 107.8 . . ?
N1H C12H C13H 111.9(10) . . ?
N1H C12H H12O 109.2 . . ?
C13H C12H H12O 109.2 . . ?
N1H C12H H12P 109.2 . . ?
C13H C12H H12P 109.2 . . ?
H12O C12H H12P 107.9 . . ?
C14H C13H C18H 118.5(11) . . ?
C14H C13H C12H 122.6(11) . . ?
C18H C13H C12H 118.8(11) . . ?
C15H C14H C13H 120.4(11) . . ?
C15H C14H H14H 119.8 . . ?
C13H C14H H14H 119.8 . . ?
C14H C15H C16H 121.3(13) . . ?
C14H C15H H15H 119.4 . . ?
C16H C15H H15H 119.4 . . ?
C17H C16H C15H 116.9(12) . . ?
C17H C16H H16H 121.5 . . ?
C15H C16H H16H 121.5 . . ?
C18H C17H C16H 122.9(13) . . ?
C18H C17H H17H 118.6 . . ?
C16H C17H H17H 118.6 . . ?
C17H C18H C13H 119.9(13) . . ?
C17H C18H H18H 120.1 . . ?
C13H C18H H18H 120.1 . . ?
N1H C19H C20H 112.7(10) . . ?
N1H C19H H19S 109.0 . . ?
C20H C19H H19S 109.0 . . ?
N1H C19H H19T 109.0 . . ?
C20H C19H H19T 109.0 . . ?
H19S C19H H19T 107.8 . . ?
C25H C20H C21H 117.1(10) . . ?
C25H C20H C19H 121.3(11) . . ?
C21H C20H C19H 121.6(10) . . ?
C20H C21H C22H 122.4(11) . . ?
C20H C21H H21H 118.8 . . ?
C22H C21H H21H 118.8 . . ?
C23H C22H C21H 117.5(11) . . ?
C23H C22H H22H 121.2 . . ?
C21H C22H H22H 121.2 . . ?
C22H C23H C24H 120.3(11) . . ?
C22H C23H H23H 119.8 . . ?
C24H C23H H23H 119.8 . . ?
C25H C24H C23H 119.5(11) . . ?
C25H C24H H24H 120.2 . . ?
C23H C24H H24H 120.2 . . ?
C24H C25H C20H 122.9(12) . . ?
C24H C25H H25H 118.5 . . ?
C20H C25H H25H 118.5 . . ?
C27H C26H O2H 106.7(10) . . ?
C27H C26H H26G 110.4 . . ?
O2H C26H H26G 110.4 . . ?
C27H C26H H26H 110.4 . . ?
O2H C26H H26H 110.4 . . ?
H26G C26H H26H 108.6 . . ?
C26H C27H C28H 102.9(11) . . ?
C26H C27H H27G 111.2 . . ?
C28H C27H H27G 111.2 . . ?
C26H C27H H27H 111.2 . . ?
C28H C27H H27H 111.2 . . ?
H27G C27H H27H 109.1 . . ?
C29H C28H C27H 99.3(10) . . ?
C29H C28H H28G 111.9 . . ?
C27H C28H H28G 111.9 . . ?
C29H C28H H28H 111.9 . . ?
C27H C28H H28H 111.9 . . ?
H28G C28H H28H 109.6 . . ?
O2H C29H C28H 108.2(10) . . ?
O2H C29H H29G 110.1 . . ?
C28H C29H H29G 110.1 . . ?
O2H C29H H29H 110.1 . . ?
C28H C29H H29H 110.1 . . ?
H29G C29H H29H 108.4 . . ?
C1T O1T C4T 101(3) . . ?
C2T C1T O1T 113(3) . . ?
C2T C1T H1TA 109.0 . . ?
O1T C1T H1TA 109.0 . . ?
C2T C1T H1TB 109.0 . . ?
O1T C1T H1TB 109.0 . . ?
H1TA C1T H1TB 107.8 . . ?
C1T C2T C3T 106(3) . . ?
C1T C2T H2TA 110.6 . . ?
C3T C2T H2TA 110.6 . . ?
C1T C2T H2TB 110.6 . . ?
C3T C2T H2TB 110.6 . . ?
H2TA C2T H2TB 108.7 . . ?
C4T C3T C2T 104(3) . . ?
C4T C3T H3TA 111.0 . . ?
C2T C3T H3TA 111.0 . . ?
C4T C3T H3TB 111.0 . . ?
C2T C3T H3TB 111.0 . . ?
H3TA C3T H3TB 109.0 . . ?
O1T C4T C3T 104(3) . . ?
O1T C4T H4TA 110.9 . . ?
C3T C4T H4TA 110.9 . . ?
O1T C4T H4TB 110.9 . . ?
C3T C4T H4TB 110.9 . . ?
H4TA C4T H4TB 109.0 . . ?
C4U O1U C1U 108(4) . . ?
C3U C2U C1U 101(4) . . ?
C3U C2U H2UA 111.5 . . ?
C1U C2U H2UA 111.5 . . ?
C3U C2U H2UB 111.5 . . ?
C1U C2U H2UB 111.5 . . ?
H2UA C2U H2UB 109.3 . . ?
C4U C3U C2U 107(4) . . ?
C4U C3U H3UA 110.4 . . ?
C2U C3U H3UA 110.4 . . ?
C4U C3U H3UB 110.4 . . ?
C2U C3U H3UB 110.4 . . ?
H3UA C3U H3UB 108.6 . . ?
O1U C4U C3U 106(5) . . ?
O1U C4U H4UA 110.6 . . ?
C3U C4U H4UA 110.6 . . ?
O1U C4U H4UB 110.6 . . ?
C3U C4U H4UB 110.6 . . ?
H4UA C4U H4UB 108.7 . . ?
O1U C1U C2U 105(3) . . ?
O1U C1U H1UA 110.8 . . ?
C2U C1U H1UA 110.8 . . ?
O1U C1U H1UB 110.8 . . ?
C2U C1U H1UB 110.8 . . ?
H1UA C1U H1UB 108.9 . . ?
C5T O2T C8T 106.1 . . ?
C6T C5T O2T 109.6 . . ?
C6T C5T H5TA 109.7 . . ?
O2T C5T H5TA 109.7 . . ?
C6T C5T H5TB 109.7 . . ?
O2T C5T H5TB 109.7 . . ?
H5TA C5T H5TB 108.2 . . ?
C5T C6T C7T 106.2 . . ?
C5T C6T H6TA 110.5 . . ?
C7T C6T H6TA 110.5 . . ?
C5T C6T H6TB 110.5 . . ?
C7T C6T H6TB 110.5 . . ?
H6TA C6T H6TB 108.7 . . ?
C6T C7T C8T 101.5 . . ?
C6T C7T H7TA 111.5 . . ?
C8T C7T H7TA 111.5 . . ?
C6T C7T H7TB 111.5 . . ?
C8T C7T H7TB 111.5 . . ?
H7TA C7T H7TB 109.3 . . ?
O2T C8T C7T 101.6 . . ?
O2T C8T H8TA 111.5 . . ?
C7T C8T H8TA 111.5 . . ?
O2T C8T H8TB 111.5 . . ?
C7T C8T H8TB 111.5 . . ?
H8TA C8T H8TB 109.3 . . ?
C8U O2U C5U 101.49(6) . . ?
C6U C5U O2U 106.4 . . ?
C6U C5U H5UA 110.5 . . ?
O2U C5U H5UA 110.5 . . ?
C6U C5U H5UB 110.5 . . ?
O2U C5U H5UB 110.5 . . ?
H5UA C5U H5UB 108.6 . . ?
C7U C6U C5U 109.63(6) . . ?
C7U C6U H6UA 109.7 . . ?
C5U C6U H6UA 109.7 . . ?
C7U C6U H6UB 109.7 . . ?
C5U C6U H6UB 109.7 . . ?
H6UA C6U H6UB 108.2 . . ?
C6U C7U C8U 106.4 . . ?
C6U C7U H7UA 110.4 . . ?
C8U C7U H7UA 110.4 . . ?
C6U C7U H7UB 110.4 . . ?
C8U C7U H7UB 110.4 . . ?
H7UA C7U H7UB 108.6 . . ?
O2U C8U C7U 101.5 . . ?
O2U C8U H8UA 111.5 . . ?
C7U C8U H8UA 111.5 . . ?
O2U C8U H8UB 111.5 . . ?
C7U C8U H8UB 111.5 . . ?
H8UA C8U H8UB 109.3 . . ?
C5V O2V C8V 101(3) . . ?
C6V C5V O2V 107(2) . . ?
C6V C5V H5VA 110.2 . . ?
O2V C5V H5VA 110.2 . . ?
C6V C5V H5VB 110.2 . . ?
O2V C5V H5VB 110.2 . . ?
H5VA C5V H5VB 108.5 . . ?
C5V C6V C7V 109(3) . . ?
C5V C6V H6VA 110.0 . . ?
C7V C6V H6VA 110.0 . . ?
C5V C6V H6VB 110.0 . . ?
C7V C6V H6VB 110.0 . . ?
H6VA C6V H6VB 108.4 . . ?
C6V C7V C8V 103(3) . . ?
C6V C7V H7VA 111.2 . . ?
C8V C7V H7VA 111.2 . . ?
C6V C7V H7VB 111.2 . . ?
C8V C7V H7VB 111.2 . . ?
H7VA C7V H7VB 109.1 . . ?
O2V C8V C7V 100(3) . . ?
O2V C8V H8VA 111.9 . . ?
C7V C8V H8VA 111.9 . . ?
O2V C8V H8VB 111.9 . . ?
C7V C8V H8VB 111.9 . . ?
H8VA C8V H8VB 109.6 . . ?
C12T O3T C9T 106.3 . . ?
C10T C9T O3T 101.7 . . ?
C10T C9T H9TA 111.4 . . ?
O3T C9T H9TA 111.4 . . ?
C10T C9T H9TB 111.4 . . ?
O3T C9T H9TB 111.4 . . ?
H9TA C9T H9TB 109.3 . . ?
C11T C10T C9T 101.6 . . ?
C11T C10T H10A 111.5 . . ?
C9T C10T H10A 111.5 . . ?
C11T C10T H10B 111.5 . . ?
C9T C10T H10B 111.5 . . ?
H10A C10T H10B 109.3 . . ?
C12T C11T C10T 106.3 . . ?
C12T C11T H11Q 110.5 . . ?
C10T C11T H11Q 110.5 . . ?
C12T C11T H11R 110.5 . . ?
C10T C11T H11R 110.5 . . ?
H11Q C11T H11R 108.7 . . ?
O3T C12T C11T 109.5 . . ?
O3T C12T H12Q 109.8 . . ?
C11T C12T H12Q 109.8 . . ?
O3T C12T H12R 109.8 . . ?
C11T C12T H12R 109.8 . . ?
H12Q C12T H12R 108.2 . . ?
C12U O3U C9U 107(2) . . ?
O3U C9U C10U 99(2) . . ?
O3U C9U H9UA 111.9 . . ?
C10U C9U H9UA 111.9 . . ?
O3U C9U H9UB 112.0 . . ?
C10U C9U H9UB 112.0 . . ?
H9UA C9U H9UB 109.6 . . ?
C9U C10U C11U 99(2) . . ?
C9U C10U H10C 111.9 . . ?
C11U C10U H10C 111.9 . . ?
C9U C10U H10D 111.9 . . ?
C11U C10U H10D 111.9 . . ?
H10C C10U H10D 109.6 . . ?
C12U C11U C10U 105(2) . . ?
C12U C11U H11S 110.8 . . ?
C10U C11U H11S 110.8 . . ?
C12U C11U H11T 110.8 . . ?
C10U C11U H11T 110.8 . . ?
H11S C11U H11T 108.9 . . ?
C11U C12U O3U 108(2) . . ?
C11U C12U H12S 110.0 . . ?
O3U C12U H12S 110.0 . . ?
C11U C12U H12T 110.0 . . ?
O3U C12U H12T 110.0 . . ?
H12S C12U H12T 108.4 . . ?
C12V O3V C9V 106.46(7) . . ?
O3V C9V C10V 101.3 . . ?
O3V C9V H9VA 111.5 . . ?
C10V C9V H9VA 111.5 . . ?
O3V C9V H9VB 111.5 . . ?
C10V C9V H9VB 111.5 . . ?
H9VA C9V H9VB 109.3 . . ?
C11V C10V C9V 101.48(7) . . ?
C11V C10V H10E 111.5 . . ?
C9V C10V H10E 111.5 . . ?
C11V C10V H10F 111.5 . . ?
C9V C10V H10F 111.5 . . ?
H10E C10V H10F 109.3 . . ?
C12V C11V C10V 106.6 . . ?
C12V C11V H11U 110.4 . . ?
C10V C11V H11U 110.4 . . ?
C12V C11V H11V 110.4 . . ?
C10V C11V H11V 110.4 . . ?
H11U C11V H11V 108.6 . . ?
C11V C12V O3V 109.31(6) . . ?
C11V C12V H12U 109.8 . . ?
O3V C12V H12U 109.8 . . ?
C11V C12V H12V 109.8 . . ?
O3V C12V H12V 109.8 . . ?
H12U C12V H12V 108.3 . . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.133

