#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:25:18 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128191
loop_
_publ_author_name
'Do, Jean-Louis'
'Titi, Hatem M.'
'Cuccia, Louis A.'
'Friščić, Tomislav'
_publ_section_title
;
 A new class of anionic metallohelicates based on salicylic and
 terephthalic acid units, accessible in solution and by mechanochemistry.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5143
_journal_page_last               5146
_journal_paper_doi               10.1039/d0cc08180a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C266 H388 Fe4 N22 Na4 O57'
_chemical_formula_weight         5121.32
_chemical_name_systematic
'Na2(NBut4)4Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.DMF'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.918(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.1720(7)
_cell_length_b                   17.3890(5)
_cell_length_c                   31.5009(8)
_cell_measurement_reflns_used    19980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.569
_cell_measurement_theta_min      2.316
_cell_volume                     14259.8(7)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Mercury 4.0 (Wood 2020)'
_computing_publication_material  'enCIFer 2020.2.0'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            158319
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.569
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5484
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1779
_refine_ls_number_reflns         28059
_refine_ls_number_restraints     2857
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0868P)²+40.7266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19980
_reflns_number_total             28059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc08180a2.cif
_cod_data_source_block           FeH2r
_cod_depositor_comments
'Adding full bibliography for 7128186--7128192.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128191
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.456
_shelx_estimated_absorpt_t_max   0.623
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36148(2) 0.69928(4) 0.40479(2) 0.02277(16) Uani 1 1 d . U . . .
Fe2 Fe 0.63766(2) 0.73225(4) 0.10255(2) 0.02232(16) Uani 1 1 d . U . . .
Na3 Na 0.28925(7) 0.66974(12) 0.47920(6) 0.0404(5) Uani 1 1 d . U . . .
Na4 Na 0.70698(6) 0.72983(12) 0.02626(5) 0.0350(4) Uani 1 1 d . U . . .
O12 O 0.69910(15) 0.8164(3) -0.03043(12) 0.0764(16) Uani 1 1 d . U . . .
H03R H 0.674824 0.844634 -0.021631 0.115 Uiso 1 1 d R U . . .
H04R H 0.692672 0.815124 -0.058021 0.115 Uiso 1 1 d R U . . .
C1A C 0.42715(16) 0.5721(3) 0.23479(14) 0.0301(9) Uani 1 1 d . U . . .
C2A C 0.46349(16) 0.5641(3) 0.20544(14) 0.0317(10) Uani 1 1 d . U . . .
H2A H 0.487063 0.522367 0.208021 0.038 Uiso 1 1 calc R U . . .
C3A C 0.46511(15) 0.6169(3) 0.17259(14) 0.0300(10) Uani 1 1 d . U . . .
H3A H 0.490398 0.611713 0.153202 0.036 Uiso 1 1 calc R U . . .
C4A C 0.42991(15) 0.6777(3) 0.16768(14) 0.0297(10) Uani 1 1 d . U . . .
C5A C 0.39354(16) 0.6843(3) 0.19672(15) 0.0322(10) Uani 1 1 d . U . . .
H5A H 0.368939 0.724574 0.193532 0.039 Uiso 1 1 calc R U . . .
C6A C 0.39271(17) 0.6329(3) 0.23015(15) 0.0336(10) Uani 1 1 d . U . . .
H6A H 0.368276 0.639376 0.250174 0.040 Uiso 1 1 calc R U . . .
C7A C 0.42695(18) 0.5130(3) 0.26872(15) 0.0348(10) Uani 1 1 d . U . . .
O8A O 0.43957(18) 0.4465(2) 0.26265(13) 0.0618(12) Uani 1 1 d . U . . .
N9A N 0.41256(13) 0.5378(2) 0.30650(11) 0.0276(8) Uani 1 1 d . U . . .
H9A H 0.405685 0.587188 0.307786 0.033 Uiso 1 1 calc R U . . .
C10A C 0.40703(15) 0.4958(3) 0.34396(14) 0.0269(9) Uani 1 1 d . U . . .
C11A C 0.41250(16) 0.4170(3) 0.34829(16) 0.0326(10) Uani 1 1 d . U . . .
H11A H 0.421032 0.386281 0.325079 0.039 Uiso 1 1 calc R U . . .
C12A C 0.40521(16) 0.3835(3) 0.38745(17) 0.0372(11) Uani 1 1 d . U . . .
H12A H 0.409913 0.329650 0.391159 0.045 Uiso 1 1 calc R U . . .
C13A C 0.39148(17) 0.4268(3) 0.42045(16) 0.0359(10) Uani 1 1 d . U . . .
H13A H 0.386411 0.402352 0.446662 0.043 Uiso 1 1 calc R U . . .
C14A C 0.38465(15) 0.5064(3) 0.41665(14) 0.0269(9) Uani 1 1 d . U . . .
C15A C 0.39258(14) 0.5425(2) 0.37805(13) 0.0228(8) Uani 1 1 d . U . . .
O16A O 0.38613(11) 0.61655(17) 0.37002(9) 0.0271(6) Uani 1 1 d . U . . .
C17A C 0.36494(16) 0.5489(3) 0.45287(14) 0.0304(9) Uani 1 1 d . U . . .
O18A O 0.34744(19) 0.5124(3) 0.48183(12) 0.0700(13) Uani 1 1 d . U . . .
O19A O 0.36663(12) 0.62194(19) 0.45331(9) 0.0345(7) Uani 1 1 d . U . . .
C20A C 0.42821(15) 0.7358(3) 0.13257(14) 0.0298(10) Uani 1 1 d . U . . .
O21A O 0.38886(11) 0.7723(2) 0.12204(11) 0.0381(8) Uani 1 1 d . U . . .
N22A N 0.47177(13) 0.7450(2) 0.11400(12) 0.0299(8) Uani 1 1 d . U . . .
H22A H 0.497084 0.713930 0.123138 0.036 Uiso 1 1 calc R U . . .
C23A C 0.48274(15) 0.7973(3) 0.08195(14) 0.0299(10) Uani 1 1 d . U . . .
C24A C 0.44841(18) 0.8476(3) 0.06073(17) 0.0423(12) Uani 1 1 d . U . . .
H24A H 0.413627 0.848316 0.066847 0.051 Uiso 1 1 calc R U . . .
C25A C 0.46478(18) 0.8974(3) 0.03025(17) 0.0466(14) Uani 1 1 d . U . . .
H25A H 0.441247 0.932286 0.015595 0.056 Uiso 1 1 calc R U . . .
C26A C 0.51527(18) 0.8958(3) 0.02146(16) 0.0394(12) Uani 1 1 d . U . . .
H26A H 0.526179 0.930193 0.000766 0.047 Uiso 1 1 calc R U . . .
C27A C 0.55116(16) 0.8443(3) 0.04242(14) 0.0297(10) Uani 1 1 d . U . . .
C28A C 0.53490(15) 0.7934(3) 0.07273(13) 0.0252(9) Uani 1 1 d . U . . .
O29A O 0.56348(10) 0.74014(18) 0.09353(9) 0.0280(7) Uani 1 1 d . U . . .
C30A C 0.60477(16) 0.8444(3) 0.02999(14) 0.0321(10) Uani 1 1 d . U . . .
O31A O 0.63833(10) 0.80148(19) 0.05028(9) 0.0316(7) Uani 1 1 d . U . . .
O32A O 0.61506(13) 0.8860(2) -0.00010(12) 0.0515(10) Uani 1 1 d . U . . .
C1B C 0.56138(15) 0.7392(3) 0.33770(13) 0.0262(9) Uani 1 1 d . U . . .
C2B C 0.60015(16) 0.7497(3) 0.31099(14) 0.0300(10) Uani 1 1 d . U . . .
H2B H 0.620626 0.794916 0.313579 0.036 Uiso 1 1 calc R U . . .
C3B C 0.60909(16) 0.6946(3) 0.28059(14) 0.0307(10) Uani 1 1 d . U . . .
H3B H 0.634459 0.703440 0.261635 0.037 Uiso 1 1 calc R U . . .
C4B C 0.58098(16) 0.6267(3) 0.27790(13) 0.0282(9) Uani 1 1 d . U . . .
C5B C 0.54300(16) 0.6159(3) 0.30519(14) 0.0293(10) Uani 1 1 d . U . . .
H5B H 0.523752 0.569460 0.303692 0.035 Uiso 1 1 calc R U . . .
C6B C 0.53294(16) 0.6714(3) 0.33430(13) 0.0294(10) Uani 1 1 d . U . . .
H6B H 0.506383 0.663430 0.352235 0.035 Uiso 1 1 calc R U . . .
C7B C 0.55266(15) 0.8022(3) 0.36841(13) 0.0275(9) Uani 1 1 d . U . . .
O8B O 0.58421(11) 0.8540(2) 0.37642(10) 0.0391(8) Uani 1 1 d . U . . .
N9B N 0.50699(13) 0.7988(2) 0.38452(12) 0.0277(8) Uani 1 1 d . U . . .
H9B H 0.4896(19) 0.764(3) 0.3775(16) 0.033 Uiso 1 1 d . U . . .
C10B C 0.48431(16) 0.8489(3) 0.41180(13) 0.0255(9) Uani 1 1 d . U . . .
C11B C 0.50054(18) 0.9226(3) 0.42304(16) 0.0373(11) Uani 1 1 d . U . . .
H11B H 0.530739 0.943017 0.413023 0.045 Uiso 1 1 calc R U . . .
C12B C 0.47214(19) 0.9663(3) 0.44916(17) 0.0418(12) Uani 1 1 d . U . . .
H12B H 0.483369 1.016590 0.457416 0.050 Uiso 1 1 calc R U . . .
C13B C 0.42794(18) 0.9373(3) 0.46313(16) 0.0362(11) Uani 1 1 d . U . . .
H13B H 0.409086 0.968118 0.480947 0.043 Uiso 1 1 calc R U . . .
C14B C 0.40998(15) 0.8633(2) 0.45168(13) 0.0252(9) Uani 1 1 d . U . . .
C15B C 0.43912(15) 0.8180(2) 0.42624(13) 0.0226(8) Uani 1 1 d . U . . .
O16B O 0.42849(10) 0.74560(17) 0.41491(9) 0.0255(6) Uani 1 1 d . U . . .
C17B C 0.36175(16) 0.8347(3) 0.46747(13) 0.0256(9) Uani 1 1 d . U . . .
O18B O 0.34325(12) 0.86995(19) 0.49701(10) 0.0351(8) Uani 1 1 d . U . . .
O19B O 0.34051(11) 0.77434(17) 0.45050(9) 0.0277(6) Uani 1 1 d . U . . .
C20B C 0.58812(17) 0.5623(3) 0.24748(14) 0.0308(10) Uani 1 1 d . U . . .
O21B O 0.58052(15) 0.4953(2) 0.25773(11) 0.0442(9) Uani 1 1 d . U . . .
N22B N 0.60130(14) 0.5829(2) 0.20866(11) 0.0284(8) Uani 1 1 d . U . . .
H22B H 0.608613 0.631885 0.205600 0.034 Uiso 1 1 calc R U . . .
C23B C 0.60487(16) 0.5362(3) 0.17242(14) 0.0275(9) Uani 1 1 d . U . . .
C24B C 0.59086(19) 0.4600(3) 0.16882(15) 0.0371(11) Uani 1 1 d . U . . .
H24B H 0.578537 0.433849 0.192223 0.045 Uiso 1 1 calc R U . . .
C25B C 0.5949(2) 0.4216(3) 0.13062(17) 0.0426(12) Uani 1 1 d . U . . .
H25B H 0.584253 0.369487 0.127526 0.051 Uiso 1 1 calc R U . . .
C26B C 0.61432(19) 0.4587(3) 0.09739(16) 0.0403(12) Uani 1 1 d . U . . .
H26B H 0.618315 0.430979 0.071964 0.048 Uiso 1 1 calc R U . . .
C27B C 0.62844(16) 0.5366(3) 0.09991(14) 0.0285(9) Uani 1 1 d . U . . .
C28B C 0.62275(14) 0.5774(3) 0.13795(13) 0.0242(9) Uani 1 1 d . U . . .
O29B O 0.63420(10) 0.65075(17) 0.14435(9) 0.0252(6) Uani 1 1 d . U . . .
C30B C 0.65061(16) 0.5738(3) 0.06326(14) 0.0305(10) Uani 1 1 d . U . . .
O31B O 0.64924(11) 0.64725(19) 0.05970(9) 0.0319(7) Uani 1 1 d . U . . .
O32B O 0.67044(13) 0.5317(2) 0.03713(11) 0.0419(8) Uani 1 1 d . U . . .
C1C C 0.53732(15) 0.9034(2) 0.24348(13) 0.0247(9) Uani 1 1 d . U . . .
C2C C 0.50503(16) 0.8889(3) 0.20651(13) 0.0278(9) Uani 1 1 d . U . . .
H2C H 0.518696 0.888336 0.179722 0.033 Uiso 1 1 calc R U . . .
C3C C 0.45337(15) 0.8752(3) 0.20827(13) 0.0258(9) Uani 1 1 d . U . . .
H3C H 0.431604 0.866537 0.182682 0.031 Uiso 1 1 calc R U . . .
C4C C 0.43301(15) 0.8741(3) 0.24740(13) 0.0246(9) Uani 1 1 d . U . . .
C5C C 0.46512(16) 0.8898(3) 0.28438(13) 0.0266(9) Uani 1 1 d . U . . .
H5C H 0.451631 0.889473 0.311248 0.032 Uiso 1 1 calc R U . . .
C6C C 0.51607(16) 0.9057(3) 0.28230(13) 0.0276(9) Uani 1 1 d . U . . .
H6C H 0.537234 0.918449 0.307654 0.033 Uiso 1 1 calc R U . . .
C7C C 0.59382(16) 0.9177(3) 0.24462(14) 0.0271(9) Uani 1 1 d . U . . .
O8C O 0.61699(11) 0.9544(2) 0.27387(10) 0.0414(9) Uani 1 1 d . U . . .
N9C N 0.61683(12) 0.8866(2) 0.21232(11) 0.0283(8) Uani 1 1 d . U . . .
H9C H 0.596064 0.866114 0.191635 0.034 Uiso 1 1 calc R U . . .
C10C C 0.66981(15) 0.8825(3) 0.20715(13) 0.0287(10) Uani 1 1 d . U . . .
C11C C 0.70838(17) 0.9163(3) 0.23368(16) 0.0444(13) Uani 1 1 d . U . . .
H11C H 0.700142 0.947651 0.256698 0.053 Uiso 1 1 calc R U . . .
C12C C 0.75943(18) 0.9045(4) 0.22686(17) 0.0504(15) Uani 1 1 d . U . . .
H12C H 0.786266 0.926666 0.245544 0.060 Uiso 1 1 calc R U . . .
C13C C 0.77051(17) 0.8609(3) 0.19305(16) 0.0435(13) Uani 1 1 d . U . . .
H13C H 0.805491 0.853701 0.188436 0.052 Uiso 1 1 calc R U . . .
C14C C 0.73263(16) 0.8266(3) 0.16495(14) 0.0310(10) Uani 1 1 d . U . . .
C15C C 0.68059(15) 0.8380(3) 0.17137(13) 0.0243(9) Uani 1 1 d . U . . .
O16C O 0.64069(10) 0.81076(17) 0.14698(9) 0.0253(6) Uani 1 1 d . U . . .
C17C C 0.74890(15) 0.7803(3) 0.12873(13) 0.0284(10) Uani 1 1 d . U . . .
O18C O 0.79536(11) 0.7791(2) 0.12263(10) 0.0395(8) Uani 1 1 d . U . . .
O19C O 0.71536(10) 0.74298(18) 0.10457(9) 0.0284(7) Uani 1 1 d . U . . .
C20C C 0.37678(15) 0.8577(3) 0.24565(13) 0.0261(9) Uani 1 1 d . U . . .
O21C O 0.34816(11) 0.8717(2) 0.21330(10) 0.0376(8) Uani 1 1 d . U . . .
N22C N 0.35988(13) 0.8251(2) 0.28068(11) 0.0297(9) Uani 1 1 d . U . . .
H22C H 0.382770 0.819739 0.302982 0.036 Uiso 1 1 calc R U . . .
C23C C 0.30960(16) 0.7986(3) 0.28558(14) 0.0332(10) Uani 1 1 d . U . . .
C24C C 0.26776(18) 0.8052(4) 0.25558(17) 0.0512(15) Uani 1 1 d . U . . .
H24C H 0.271363 0.829310 0.228991 0.061 Uiso 1 1 calc R U . . .
C25C C 0.2203(2) 0.7768(4) 0.26403(18) 0.0633(19) Uani 1 1 d . U . . .
H25C H 0.191489 0.781362 0.243217 0.076 Uiso 1 1 calc R U . . .
C26C C 0.21496(18) 0.7422(4) 0.30235(17) 0.0485(14) Uani 1 1 d . U . . .
H26C H 0.182230 0.723365 0.307932 0.058 Uiso 1 1 calc R U . . .
C27C C 0.25686(16) 0.7340(3) 0.33354(14) 0.0322(10) Uani 1 1 d . U . . .
C28C C 0.30533(15) 0.7632(3) 0.32617(13) 0.0270(9) Uani 1 1 d . U . . .
O29C O 0.34634(10) 0.76266(18) 0.35356(9) 0.0267(6) Uani 1 1 d . U . . .
C30C C 0.24710(16) 0.6980(3) 0.37510(15) 0.0310(10) Uani 1 1 d . U . . .
O31C O 0.20195(11) 0.6926(2) 0.38358(11) 0.0434(9) Uani 1 1 d . U . . .
O32C O 0.28507(11) 0.67213(18) 0.40032(9) 0.0312(7) Uani 1 1 d . U . . .
N1D N 0.42398(13) 0.5834(2) 0.60364(12) 0.0332(9) Uani 1 1 d . U . . .
C2D C 0.42417(17) 0.6494(3) 0.57259(16) 0.0387(12) Uani 1 1 d . U . . .
H2DA H 0.410460 0.630560 0.544005 0.046 Uiso 1 1 calc R U . . .
H2DB H 0.400218 0.689265 0.581112 0.046 Uiso 1 1 calc R U . . .
C3D C 0.47541(17) 0.6869(3) 0.56876(15) 0.0344(11) Uani 1 1 d . U . . .
H3DA H 0.500759 0.647383 0.562367 0.041 Uiso 1 1 calc R U . . .
H3DB H 0.487933 0.711771 0.596138 0.041 Uiso 1 1 calc R U . . .
C4D C 0.4702(2) 0.7472(3) 0.53308(17) 0.0441(13) Uani 1 1 d . U . . .
H4DA H 0.460481 0.721226 0.505434 0.053 Uiso 1 1 calc R U . . .
H4DB H 0.442297 0.783470 0.538175 0.053 Uiso 1 1 calc R U . . .
C5D C 0.5195(2) 0.7916(3) 0.53059(18) 0.0499(14) Uani 1 1 d . U . . .
H5DA H 0.513884 0.831844 0.508815 0.075 Uiso 1 1 calc R U . . .
H5DB H 0.546424 0.756540 0.522994 0.075 Uiso 1 1 calc R U . . .
H5DC H 0.530146 0.815249 0.558337 0.075 Uiso 1 1 calc R U . . .
C6D C 0.45807(18) 0.5176(3) 0.59109(17) 0.0415(12) Uani 1 1 d . U . . .
H6DA H 0.494365 0.533708 0.597203 0.050 Uiso 1 1 calc R U . . .
H6DB H 0.452725 0.472975 0.609646 0.050 Uiso 1 1 calc R U . . .
C7D C 0.4498(3) 0.4914(4) 0.54538(19) 0.0601(16) Uani 1 1 d . U . . .
H7DA H 0.468206 0.526276 0.527331 0.072 Uiso 1 1 calc R U . . .
H7DB H 0.412734 0.493691 0.535324 0.072 Uiso 1 1 calc R U . . .
C8D C 0.4697(3) 0.4071(4) 0.5407(2) 0.073(2) Uani 1 1 d . U . . .
H8DA H 0.478501 0.398837 0.511246 0.087 Uiso 1 1 calc R U . . .
H8DB H 0.501243 0.399195 0.560489 0.087 Uiso 1 1 calc R U . . .
C9D C 0.4290(3) 0.3499(4) 0.5507(2) 0.079(2) Uani 1 1 d . U . . .
H9DA H 0.441704 0.297527 0.547171 0.119 Uiso 1 1 calc R U . . .
H9DB H 0.397819 0.358118 0.531290 0.119 Uiso 1 1 calc R U . . .
H9DC H 0.421260 0.357105 0.580260 0.119 Uiso 1 1 calc R U . . .
C10D C 0.36835(16) 0.5576(3) 0.60164(16) 0.0376(11) Uani 1 1 d . U . . .
H10A H 0.347231 0.602771 0.607702 0.045 Uiso 1 1 calc R U . . .
H10B H 0.357302 0.541126 0.572028 0.045 Uiso 1 1 calc R U . . .
C11D C 0.35628(18) 0.4934(3) 0.63135(17) 0.0410(12) Uani 1 1 d . U . . .
H11D H 0.365469 0.509290 0.661345 0.049 Uiso 1 1 calc R U . . .
H11E H 0.376657 0.447192 0.625778 0.049 Uiso 1 1 calc R U . . .
C12D C 0.29923(19) 0.4748(4) 0.62416(19) 0.0511(14) Uani 1 1 d . U . . .
H12D H 0.279313 0.521862 0.628962 0.061 Uiso 1 1 calc R U . . .
H12E H 0.290586 0.458885 0.594101 0.061 Uiso 1 1 calc R U . . .
C13D C 0.2835(3) 0.4119(4) 0.6531(2) 0.078(2) Uani 1 1 d . U . . .
H13D H 0.246923 0.400356 0.646074 0.117 Uiso 1 1 calc R U . . .
H13E H 0.289415 0.428912 0.682870 0.117 Uiso 1 1 calc R U . . .
H13F H 0.303813 0.365626 0.649191 0.117 Uiso 1 1 calc R U . . .
C14D C 0.44506(17) 0.6061(3) 0.64850(15) 0.0343(10) Uani 1 1 d . U . . .
H14A H 0.448474 0.558968 0.666179 0.041 Uiso 1 1 calc R U . . .
H14B H 0.480018 0.627232 0.647342 0.041 Uiso 1 1 calc R U . . .
C15D C 0.41434(18) 0.6637(4) 0.67072(19) 0.0491(14) Uani 1 1 d . U . . .
H15A H 0.380068 0.642126 0.674436 0.059 Uiso 1 1 calc R U . . .
H15B H 0.409434 0.710893 0.653217 0.059 Uiso 1 1 calc R U . . .
C16D C 0.4428(2) 0.6834(3) 0.71470(18) 0.0482(13) Uani 1 1 d . U . . .
H16A H 0.457555 0.635722 0.728032 0.058 Uiso 1 1 calc R U . . .
H16B H 0.471646 0.718651 0.710608 0.058 Uiso 1 1 calc R U . . .
C17D C 0.4089(3) 0.7203(5) 0.7442(2) 0.078(2) Uani 1 1 d . U . . .
H17A H 0.429489 0.734868 0.770775 0.117 Uiso 1 1 calc R U . . .
H17B H 0.382186 0.683853 0.750607 0.117 Uiso 1 1 calc R U . . .
H17C H 0.392895 0.766228 0.730671 0.117 Uiso 1 1 calc R U . . .
N1E N 0.80854(13) 0.5045(2) 0.11637(12) 0.0305(8) Uani 1 1 d . U . . .
C2E C 0.86522(16) 0.5258(3) 0.12746(15) 0.0333(10) Uani 1 1 d . U . . .
H2EA H 0.872665 0.526118 0.158921 0.040 Uiso 1 1 calc R U . . .
H2EB H 0.886620 0.485054 0.116292 0.040 Uiso 1 1 calc R U . . .
C3E C 0.88144(18) 0.6024(3) 0.11052(16) 0.0394(11) Uani 1 1 d . U . . .
H3EA H 0.861529 0.644375 0.122192 0.047 Uiso 1 1 calc R U . . .
H3EB H 0.874740 0.603284 0.079016 0.047 Uiso 1 1 calc R U . . .
C4E C 0.9384(2) 0.6137(4) 0.1238(2) 0.0568(15) Uani 1 1 d . U . . .
H4EA H 0.949464 0.662713 0.111632 0.068 Uiso 1 1 calc R U . . .
H4EB H 0.957725 0.571608 0.111571 0.068 Uiso 1 1 calc R U . . .
C5E C 0.9521(3) 0.6152(4) 0.1722(2) 0.083(2) Uani 1 1 d . U . . .
H5EA H 0.988312 0.629207 0.178719 0.125 Uiso 1 1 calc R U . . .
H5EB H 0.946182 0.564175 0.184059 0.125 Uiso 1 1 calc R U . . .
H5EC H 0.930509 0.653071 0.184971 0.125 Uiso 1 1 calc R U . . .
C6E C 0.77372(18) 0.5648(3) 0.13260(16) 0.0374(11) Uani 1 1 d . U . . .
H6EA H 0.737900 0.545775 0.128611 0.045 Uiso 1 1 calc R U . . .
H6EB H 0.775461 0.611826 0.115086 0.045 Uiso 1 1 calc R U . . .
C7E C 0.7870(3) 0.5863(5) 0.1799(2) 0.082(2) Uani 1 1 d D U . . .
H7EA H 0.796906 0.538590 0.195890 0.098 Uiso 1 1 calc R U . . .
H7EB H 0.817592 0.620136 0.182050 0.098 Uiso 1 1 calc R U . . .
C8E C 0.7474(3) 0.6242(5) 0.2010(2) 0.087(2) Uani 1 1 d D U . . .
H8E1 H 0.718903 0.587312 0.202952 0.105 Uiso 1 1 calc R U . . .
H8E2 H 0.733754 0.667467 0.182810 0.105 Uiso 1 1 calc R U . . .
C9E C 0.7634(3) 0.6542(4) 0.24418(19) 0.0686(19) Uani 1 1 d . U . . .
H9EA H 0.732937 0.668375 0.258063 0.103 Uiso 1 1 calc R U . . .
H9EB H 0.785184 0.699589 0.242052 0.103 Uiso 1 1 calc R U . . .
H9EC H 0.782752 0.614496 0.261091 0.103 Uiso 1 1 calc R U . . .
C10E C 0.79626(17) 0.4974(3) 0.06856(14) 0.0337(10) Uani 1 1 d . U . . .
H10C H 0.759194 0.485899 0.062442 0.040 Uiso 1 1 calc R U . . .
H10D H 0.802472 0.547978 0.055553 0.040 Uiso 1 1 calc R U . . .
C11E C 0.8260(2) 0.4374(4) 0.04696(17) 0.0514(14) Uani 1 1 d . U . . .
H11F H 0.863178 0.449180 0.051965 0.062 Uiso 1 1 calc R U . . .
H11G H 0.820310 0.386478 0.059707 0.062 Uiso 1 1 calc R U . . .
C12E C 0.8103(2) 0.4341(4) -0.00024(17) 0.0514(14) Uani 1 1 d . U . . .
H12F H 0.815125 0.485467 -0.012750 0.062 Uiso 1 1 calc R U . . .
H12G H 0.773366 0.421083 -0.005136 0.062 Uiso 1 1 calc R U . . .
C13E C 0.8410(3) 0.3751(4) -0.0230(2) 0.079(2) Uani 1 1 d . U . . .
H13G H 0.828600 0.374256 -0.053421 0.118 Uiso 1 1 calc R U . . .
H13H H 0.836510 0.324076 -0.010662 0.118 Uiso 1 1 calc R U . . .
H13I H 0.877421 0.389049 -0.019465 0.118 Uiso 1 1 calc R U . . .
C14E C 0.80149(17) 0.4272(3) 0.13838(15) 0.0340(10) Uani 1 1 d . U . . .
H14C H 0.825784 0.389870 0.127819 0.041 Uiso 1 1 calc R U . . .
H14D H 0.811329 0.433918 0.169358 0.041 Uiso 1 1 calc R U . . .
C15E C 0.74828(19) 0.3925(3) 0.13244(19) 0.0457(13) Uani 1 1 d . U . . .
H15C H 0.736944 0.386850 0.101634 0.055 Uiso 1 1 calc R U . . .
H15D H 0.723671 0.426595 0.145149 0.055 Uiso 1 1 calc R U . . .
C16E C 0.7495(2) 0.3144(3) 0.1540(2) 0.0500(14) Uani 1 1 d . U . . .
H16C H 0.773541 0.280483 0.140470 0.060 Uiso 1 1 calc R U . . .
H16D H 0.762693 0.320480 0.184381 0.060 Uiso 1 1 calc R U . . .
C17E C 0.6972(3) 0.2761(4) 0.1513(3) 0.072(2) Uani 1 1 d . U . . .
H17D H 0.700769 0.224060 0.163127 0.107 Uiso 1 1 calc R U . . .
H17E H 0.682711 0.273302 0.121339 0.107 Uiso 1 1 calc R U . . .
H17F H 0.674277 0.306219 0.167544 0.107 Uiso 1 1 calc R U . . .
N1F N 0.6166(2) 0.5950(3) -0.10852(17) 0.0665(14) Uani 1 1 d . U . . .
C2F C 0.5864(3) 0.6168(5) -0.1513(2) 0.079(2) Uani 1 1 d . U . . .
H2FA H 0.602826 0.591533 -0.174504 0.094 Uiso 1 1 calc R U . . .
H2FB H 0.551224 0.595558 -0.151690 0.094 Uiso 1 1 calc R U . . .
C3F C 0.5821(3) 0.7000(5) -0.1609(3) 0.087(2) Uani 1 1 d . U . . .
H3FA H 0.616883 0.723137 -0.158136 0.104 Uiso 1 1 calc R U . . .
H3FB H 0.562060 0.725268 -0.139799 0.104 Uiso 1 1 calc R U . . .
C4F C 0.5567(4) 0.7143(5) -0.2048(3) 0.099(3) Uani 1 1 d . U . . .
H4FA H 0.523134 0.687416 -0.207868 0.119 Uiso 1 1 calc R U . . .
H4FB H 0.578066 0.691175 -0.225628 0.119 Uiso 1 1 calc R U . . .
C5F C 0.5477(4) 0.7978(5) -0.2162(3) 0.118(3) Uani 1 1 d . U . . .
H5FA H 0.528520 0.801529 -0.244564 0.176 Uiso 1 1 calc R U . . .
H5FB H 0.580869 0.823944 -0.216495 0.176 Uiso 1 1 calc R U . . .
H5FC H 0.528017 0.822132 -0.195096 0.176 Uiso 1 1 calc R U . . .
C6F C 0.6732(3) 0.6108(5) -0.1104(2) 0.0714(15) Uani 1 1 d . U . . .
H6F1 H 0.692153 0.607342 -0.081603 0.086 Uiso 1 1 calc R U . A 1
H6F2 H 0.678361 0.662799 -0.122081 0.086 Uiso 1 1 calc R U . A 1
C10F C 0.6071(3) 0.5104(4) -0.1006(2) 0.0721(18) Uani 1 1 d . U . . .
H10E H 0.570113 0.503346 -0.097749 0.087 Uiso 1 1 calc R U . . .
H10F H 0.615031 0.481164 -0.126129 0.087 Uiso 1 1 calc R U . . .
C11F C 0.6374(3) 0.4760(4) -0.0620(2) 0.077(2) Uani 1 1 d . U . . .
H11H H 0.628719 0.502479 -0.035870 0.093 Uiso 1 1 calc R U . . .
H11I H 0.674649 0.482573 -0.064082 0.093 Uiso 1 1 calc R U . . .
C12F C 0.6247(3) 0.3909(5) -0.0595(2) 0.080(2) Uani 1 1 d . U . . .
H12H H 0.587284 0.385161 -0.057800 0.096 Uiso 1 1 calc R U . . .
H12I H 0.632993 0.365333 -0.085997 0.096 Uiso 1 1 calc R U . . .
C13F C 0.6534(3) 0.3510(5) -0.0215(3) 0.086(2) Uani 1 1 d . U . . .
H13J H 0.644606 0.296186 -0.022149 0.129 Uiso 1 1 calc R U . . .
H13K H 0.643829 0.374002 0.004901 0.129 Uiso 1 1 calc R U . . .
H13L H 0.690480 0.356882 -0.022809 0.129 Uiso 1 1 calc R U . . .
C14F C 0.6006(3) 0.6438(5) -0.0727(2) 0.074(2) Uani 1 1 d . U . . .
H14E H 0.608689 0.698162 -0.078447 0.089 Uiso 1 1 calc R U . . .
H14F H 0.621269 0.628649 -0.045884 0.089 Uiso 1 1 calc R U . . .
C15F C 0.5440(3) 0.6379(5) -0.0660(3) 0.095(2) Uani 1 1 d . U . . .
H15E H 0.535846 0.584753 -0.057740 0.114 Uiso 1 1 calc R U . . .
H15F H 0.522676 0.650456 -0.092932 0.114 Uiso 1 1 calc R U . . .
C16F C 0.5322(3) 0.6937(6) -0.0311(3) 0.103(3) Uani 1 1 d . U . . .
H16E H 0.541170 0.746537 -0.039373 0.123 Uiso 1 1 calc R U . . .
H16F H 0.553508 0.680588 -0.004323 0.123 Uiso 1 1 calc R U . . .
C17F C 0.4754(4) 0.6909(7) -0.0236(3) 0.129(4) Uani 1 1 d . U . . .
H17G H 0.468019 0.732389 -0.004018 0.193 Uiso 1 1 calc R U . . .
H17H H 0.467745 0.641227 -0.011003 0.193 Uiso 1 1 calc R U . . .
H17I H 0.454132 0.697450 -0.050784 0.193 Uiso 1 1 calc R U . . .
O1L O 0.4389(4) 0.2225(5) 0.3488(3) 0.190(4) Uani 1 1 d . U . . .
C2L C 0.4095(5) 0.1897(8) 0.3208(5) 0.159(5) Uani 1 1 d . U . . .
H2L H 0.393496 0.220162 0.298150 0.191 Uiso 1 1 calc R U . . .
N3L N 0.3985(3) 0.1117(6) 0.3205(3) 0.132(3) Uani 1 1 d . U . . .
C4L C 0.4189(5) 0.0637(9) 0.3562(4) 0.187(6) Uani 1 1 d . U . . .
H4LA H 0.396863 0.018451 0.357973 0.281 Uiso 1 1 calc R U . . .
H4LB H 0.419652 0.093205 0.382803 0.281 Uiso 1 1 calc R U . . .
H4LC H 0.453755 0.047180 0.351943 0.281 Uiso 1 1 calc R U . . .
C5L C 0.3717(6) 0.0763(9) 0.2843(5) 0.213(8) Uani 1 1 d . U . . .
H5LA H 0.342773 0.046627 0.293168 0.319 Uiso 1 1 calc R U . . .
H5LB H 0.394992 0.041846 0.270963 0.319 Uiso 1 1 calc R U . . .
H5LC H 0.358804 0.115880 0.263817 0.319 Uiso 1 1 calc R U . . .
O5T O 0.29824(12) 0.7475(2) 0.53835(10) 0.0394(8) Uani 1 1 d . U . . .
H1A H 0.319343 0.788017 0.530788 0.059 Uiso 1 1 d R U . . .
H1 H 0.294146 0.748023 0.567796 0.059 Uiso 1 1 d R U . . .
O4T O 0.72889(13) 0.6207(2) -0.01121(11) 0.0457(9) Uani 1 1 d . U . . .
H4TA H 0.764743 0.624670 -0.002962 0.068 Uiso 1 1 d R U . . .
H4TB H 0.711976 0.580206 -0.000265 0.068 Uiso 1 1 d R U . . .
O3T O 0.2710(3) 0.5640(4) 0.5170(2) 0.0444(17) Uani 0.5 1 d . U P . .
H3TA H 0.284576 0.526708 0.499160 0.067 Uiso 0.5 1 d R U P . .
H3TB H 0.292672 0.573678 0.542521 0.067 Uiso 0.5 1 d R U P . .
C27F C 0.6933(6) 0.5432(11) -0.1426(5) 0.075(4) Uani 0.474(8) 1 d . U P B 1
H27A H 0.689131 0.491716 -0.129942 0.090 Uiso 0.474(8) 1 calc R U P B 1
H27B H 0.672236 0.544902 -0.170561 0.090 Uiso 0.474(8) 1 calc R U P B 1
C18F C 0.7503(6) 0.5565(10) -0.1490(5) 0.0714(15) Uani 0.474(8) 1 d . U P B 1
H18A H 0.746813 0.552571 -0.180510 0.086 Uiso 0.474(8) 1 calc R U P B 1
H18B H 0.751079 0.612642 -0.143703 0.086 Uiso 0.474(8) 1 calc R U P B 1
C19F C 0.7995(5) 0.5446(8) -0.1427(5) 0.066(4) Uani 0.474(8) 1 d . U P B 1
H19A H 0.812593 0.563798 -0.114439 0.099 Uiso 0.474(8) 1 calc R U P B 1
H19B H 0.816543 0.571631 -0.164613 0.099 Uiso 0.474(8) 1 calc R U P B 1
H19C H 0.806335 0.489330 -0.144375 0.099 Uiso 0.474(8) 1 calc R U P B 1
C27V C 0.7104(4) 0.5751(10) -0.1352(5) 0.0714(15) Uani 0.526(8) 1 d D U P B 2
H27C H 0.707313 0.598379 -0.164051 0.086 Uiso 0.526(8) 1 calc R U P B 2
H27D H 0.702141 0.519716 -0.138580 0.086 Uiso 0.526(8) 1 calc R U P B 2
C18V C 0.7851(8) 0.5168(9) -0.1038(7) 0.132(6) Uani 0.526(8) 1 d D U P B 2
H18C H 0.773578 0.477455 -0.124951 0.197 Uiso 0.526(8) 1 calc R U P B 2
H18D H 0.774240 0.502520 -0.076015 0.197 Uiso 0.526(8) 1 calc R U P B 2
H18E H 0.822664 0.520567 -0.101536 0.197 Uiso 0.526(8) 1 calc R U P B 2
C20V C 0.7650(4) 0.5831(8) -0.1157(4) 0.0714(15) Uani 0.526(8) 1 d D U P B 2
H20A H 0.785715 0.606976 -0.136730 0.086 Uiso 0.526(8) 1 calc R U P B 2
H20B H 0.765983 0.617591 -0.090644 0.086 Uiso 0.526(8) 1 calc R U P B 2
N1P N 0.2699(3) 0.9121(6) 0.1067(3) 0.0262(19) Uani 0.524(5) 1 d . U P C 1
C1P C 0.2459(3) 0.9088(6) 0.0608(2) 0.032(2) Uani 0.524(5) 1 d . U P C 1
H1PA H 0.208815 0.897411 0.060865 0.038 Uiso 0.524(5) 1 calc R U P C 1
H1PB H 0.248869 0.960258 0.047835 0.038 Uiso 0.524(5) 1 calc R U P C 1
C2P C 0.2692(4) 0.8499(6) 0.0331(3) 0.044(3) Uani 0.524(5) 1 d . U P C 1
H2PA H 0.273336 0.800138 0.048321 0.053 Uiso 0.524(5) 1 calc R U P C 1
H2PB H 0.303510 0.867415 0.026473 0.053 Uiso 0.524(5) 1 calc R U P C 1
C3P C 0.2320(5) 0.8399(6) -0.0099(3) 0.050(3) Uani 0.524(5) 1 d . U P C 1
H3PA H 0.197309 0.825636 -0.002647 0.060 Uiso 0.524(5) 1 calc R U P C 1
H3PB H 0.229082 0.889755 -0.025137 0.060 Uiso 0.524(5) 1 calc R U P C 1
C4P C 0.2496(6) 0.7816(8) -0.0384(4) 0.071(4) Uani 0.524(5) 1 d . U P C 1
H4PA H 0.223373 0.773519 -0.062453 0.107 Uiso 0.524(5) 1 calc R U P C 1
H4PB H 0.255851 0.733240 -0.022709 0.107 Uiso 0.524(5) 1 calc R U P C 1
H4PC H 0.281582 0.798892 -0.049059 0.107 Uiso 0.524(5) 1 calc R U P C 1
C5P C 0.2698(5) 0.8346(8) 0.1290(4) 0.032(3) Uani 0.524(5) 1 d . U P C 1
H5PA H 0.294033 0.800180 0.116101 0.038 Uiso 0.524(5) 1 calc R U P C 1
H5PB H 0.283067 0.841956 0.159339 0.038 Uiso 0.524(5) 1 calc R U P C 1
C6P C 0.2196(5) 0.7954(8) 0.1275(6) 0.049(3) Uani 0.524(5) 1 d . U P C 1
H6PA H 0.204879 0.790187 0.097456 0.059 Uiso 0.524(5) 1 calc R U P C 1
H6PB H 0.195805 0.826970 0.142683 0.059 Uiso 0.524(5) 1 calc R U P C 1
C7P C 0.2247(6) 0.7164(8) 0.1479(5) 0.058(3) Uani 0.524(5) 1 d . U P C 1
H7P1 H 0.190466 0.691901 0.146621 0.070 Uiso 0.524(5) 1 calc R U P C 1
H7P2 H 0.238200 0.721641 0.178306 0.070 Uiso 0.524(5) 1 calc R U P C 1
C8P C 0.2626(7) 0.6629(11) 0.1239(7) 0.084(5) Uani 0.524(5) 1 d . U P C 1
H8P1 H 0.252027 0.663466 0.093177 0.126 Uiso 0.524(5) 1 calc R U P C 1
H8P2 H 0.261229 0.610128 0.134661 0.126 Uiso 0.524(5) 1 calc R U P C 1
H8P3 H 0.297841 0.682443 0.129315 0.126 Uiso 0.524(5) 1 calc R U P C 1
C9P C 0.2379(5) 0.9694(9) 0.1294(5) 0.033(3) Uani 0.524(5) 1 d . U P C 1
H9PA H 0.204229 0.945786 0.133191 0.039 Uiso 0.524(5) 1 calc R U P C 1
H9PB H 0.231438 1.015427 0.111157 0.039 Uiso 0.524(5) 1 calc R U P C 1
C10P C 0.2642(11) 0.9953(19) 0.1743(10) 0.042(5) Uani 0.524(5) 1 d . U P C 1
H10G H 0.284306 0.952463 0.188414 0.050 Uiso 0.524(5) 1 calc R U P C 1
H10H H 0.287491 1.039358 0.171276 0.050 Uiso 0.524(5) 1 calc R U P C 1
C11P C 0.2210(11) 1.0179(16) 0.1996(8) 0.036(4) Uani 0.524(5) 1 d . U P C 1
H11J H 0.199073 0.972525 0.203508 0.043 Uiso 0.524(5) 1 calc R U P C 1
H11K H 0.199491 1.057481 0.183777 0.043 Uiso 0.524(5) 1 calc R U P C 1
C12P C 0.2428(19) 1.050(4) 0.2445(12) 0.076(8) Uani 0.524(5) 1 d . U P C 1
H12J H 0.263285 1.010685 0.260352 0.114 Uiso 0.524(5) 1 calc R U P C 1
H12K H 0.214295 1.065731 0.260457 0.114 Uiso 0.524(5) 1 calc R U P C 1
H12Z H 0.264556 1.095279 0.240481 0.114 Uiso 0.524(5) 1 calc R U P C 1
C13P C 0.3253(5) 0.9370(8) 0.1082(4) 0.031(2) Uani 0.524(5) 1 d . U P C 1
H13M H 0.339825 0.939614 0.138510 0.038 Uiso 0.524(5) 1 calc R U P C 1
H13N H 0.344567 0.896891 0.094240 0.038 Uiso 0.524(5) 1 calc R U P C 1
C14P C 0.3344(5) 1.0126(7) 0.0876(4) 0.045(3) Uani 0.524(5) 1 d . U P C 1
H14G H 0.310424 1.051555 0.097179 0.054 Uiso 0.524(5) 1 calc R U P C 1
H14H H 0.327694 1.007586 0.056251 0.054 Uiso 0.524(5) 1 calc R U P C 1
C15P C 0.3894(6) 1.0385(11) 0.0995(6) 0.057(4) Uani 0.524(5) 1 d . U P C 1
H15G H 0.412724 0.995857 0.093615 0.068 Uiso 0.524(5) 1 calc R U P C 1
H15H H 0.396770 1.082120 0.080834 0.068 Uiso 0.524(5) 1 calc R U P C 1
C16P C 0.4010(5) 1.0623(8) 0.1441(4) 0.065(3) Uani 0.524(5) 1 d . U P C 1
H16G H 0.435606 1.084577 0.148177 0.097 Uiso 0.524(5) 1 calc R U P C 1
H16H H 0.399408 1.017480 0.162802 0.097 Uiso 0.524(5) 1 calc R U P C 1
H16I H 0.375903 1.100743 0.151247 0.097 Uiso 0.524(5) 1 calc R U P C 1
N1G N 0.2898(7) 0.9388(10) 0.1037(5) 0.072(4) Uani 0.476(5) 1 d . U P C 2
C1G C 0.3457(7) 0.9537(11) 0.1178(5) 0.058(4) Uani 0.476(5) 1 d . U P C 2
H1GA H 0.366164 0.910159 0.108387 0.069 Uiso 0.476(5) 1 calc R U P C 2
H1GB H 0.350543 0.955172 0.149336 0.069 Uiso 0.476(5) 1 calc R U P C 2
C2G C 0.3664(10) 1.0275(13) 0.1008(7) 0.079(5) Uani 0.476(5) 1 d . U P C 2
H2GA H 0.345220 1.071589 0.108526 0.095 Uiso 0.476(5) 1 calc R U P C 2
H2GB H 0.364906 1.025163 0.069293 0.095 Uiso 0.476(5) 1 calc R U P C 2
C3G C 0.4230(9) 1.0386(10) 0.1204(6) 0.085(4) Uani 0.476(5) 1 d . U P C 2
H3GA H 0.424527 1.041403 0.151930 0.101 Uiso 0.476(5) 1 calc R U P C 2
H3GB H 0.444210 0.994539 0.112802 0.101 Uiso 0.476(5) 1 calc R U P C 2
C4G C 0.4429(9) 1.1121(10) 0.1030(5) 0.107(6) Uani 0.476(5) 1 d . U P C 2
H4GA H 0.476551 1.124227 0.118100 0.160 Uiso 0.476(5) 1 calc R U P C 2
H4GB H 0.418864 1.154019 0.107011 0.160 Uiso 0.476(5) 1 calc R U P C 2
H4GC H 0.446269 1.105826 0.072477 0.160 Uiso 0.476(5) 1 calc R U P C 2
C5G C 0.2550(7) 0.9924(12) 0.1249(6) 0.065(5) Uani 0.476(5) 1 d . U P C 2
H5GA H 0.260240 1.044732 0.113767 0.078 Uiso 0.476(5) 1 calc R U P C 2
H5GB H 0.219163 0.977544 0.115303 0.078 Uiso 0.476(5) 1 calc R U P C 2
C6G C 0.2599(14) 0.997(2) 0.1714(13) 0.067(8) Uani 0.476(5) 1 d . U P C 2
H6GA H 0.293747 1.020670 0.180126 0.080 Uiso 0.476(5) 1 calc R U P C 2
H6GB H 0.261612 0.943585 0.182100 0.080 Uiso 0.476(5) 1 calc R U P C 2
C7G C 0.2221(16) 1.0378(19) 0.1952(11) 0.050(7) Uani 0.476(5) 1 d . U P C 2
H7GA H 0.221008 1.092343 0.186158 0.060 Uiso 0.476(5) 1 calc R U P C 2
H7GB H 0.187770 1.015537 0.186861 0.060 Uiso 0.476(5) 1 calc R U P C 2
C8G C 0.231(2) 1.036(4) 0.2404(13) 0.076(8) Uani 0.476(5) 1 d . U P C 2
H8GA H 0.218328 1.082877 0.252332 0.114 Uiso 0.476(5) 1 calc R U P C 2
H8GB H 0.268351 1.031320 0.248744 0.114 Uiso 0.476(5) 1 calc R U P C 2
H8GC H 0.213732 0.991113 0.251201 0.114 Uiso 0.476(5) 1 calc R U P C 2
C9G C 0.2810(7) 0.8538(13) 0.1178(6) 0.065(4) Uani 0.476(5) 1 d . U P C 2
H9GA H 0.306194 0.820570 0.105253 0.077 Uiso 0.476(5) 1 calc R U P C 2
H9GB H 0.288450 0.850826 0.149237 0.077 Uiso 0.476(5) 1 calc R U P C 2
C10G C 0.2288(6) 0.8215(13) 0.1060(7) 0.091(5) Uani 0.476(5) 1 d . U P C 2
H10I H 0.203056 0.862167 0.109366 0.109 Uiso 0.476(5) 1 calc R U P C 2
H10J H 0.225769 0.806680 0.075500 0.109 Uiso 0.476(5) 1 calc R U P C 2
C11G C 0.2172(9) 0.7587(16) 0.1297(11) 0.114(7) Uani 0.476(5) 1 d D U P C 2
H11L H 0.183491 0.740143 0.116537 0.137 Uiso 0.476(5) 1 calc R U P C 2
H11M H 0.211270 0.779140 0.158066 0.137 Uiso 0.476(5) 1 calc R U P C 2
C12G C 0.2483(11) 0.6903(15) 0.1380(10) 0.132(9) Uani 0.476(5) 1 d D U P C 2
H12L H 0.274075 0.699637 0.162334 0.198 Uiso 0.476(5) 1 calc R U P C 2
H12M H 0.265588 0.677620 0.112780 0.198 Uiso 0.476(5) 1 calc R U P C 2
H12N H 0.226261 0.647266 0.144680 0.198 Uiso 0.476(5) 1 calc R U P C 2
C13G C 0.2828(7) 0.9469(12) 0.0506(5) 0.100(4) Uani 0.476(5) 1 d D U P C 2
H13O H 0.248824 0.921964 0.044308 0.120 Uiso 0.476(5) 1 calc R U P C 2
H13P H 0.275180 1.002565 0.047957 0.120 Uiso 0.476(5) 1 calc R U P C 2
C14G C 0.3035(9) 0.9341(12) 0.0102(5) 0.135(5) Uani 0.476(5) 1 d D U P C 2
H14I H 0.281390 0.892016 -0.002419 0.162 Uiso 0.476(5) 1 calc R U P C 2
H14J H 0.336831 0.909116 0.019370 0.162 Uiso 0.476(5) 1 calc R U P C 2
C15G C 0.3151(5) 0.9761(8) -0.0275(4) 0.060(3) Uani 0.476(5) 1 d D U P C 2
H15I H 0.280192 0.995499 -0.036723 0.072 Uiso 0.476(5) 1 calc R U P C 2
H15J H 0.332717 1.020810 -0.013063 0.072 Uiso 0.476(5) 1 calc R U P C 2
C16G C 0.3365(6) 0.9821(12) -0.0681(4) 0.101(5) Uani 0.476(5) 1 d D U P C 2
H16J H 0.326123 1.031193 -0.081642 0.151 Uiso 0.476(5) 1 calc R U P C 2
H16K H 0.323700 0.939646 -0.086655 0.151 Uiso 0.476(5) 1 calc R U P C 2
H16L H 0.374042 0.979637 -0.063297 0.151 Uiso 0.476(5) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 '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'
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
O16B Fe1 O16A 93.04(12) . . ?
O16B Fe1 O29C 90.26(12) . . ?
O16A Fe1 O29C 90.16(12) . . ?
O16B Fe1 O19A 99.43(13) . . ?
O16A Fe1 O19A 86.23(12) . . ?
O29C Fe1 O19A 169.81(13) . . ?
O16B Fe1 O32C 167.12(13) . . ?
O16A Fe1 O32C 99.68(12) . . ?
O29C Fe1 O32C 87.69(12) . . ?
O19A Fe1 O32C 83.53(13) . . ?
O16B Fe1 O19B 85.58(12) . . ?
O16A Fe1 O19B 169.76(13) . . ?
O29C Fe1 O19B 99.99(13) . . ?
O19A Fe1 O19B 83.99(12) . . ?
O32C Fe1 O19B 82.26(12) . . ?
O16B Fe1 Na3 122.83(9) . . ?
O16A Fe1 Na3 123.05(9) . . ?
O29C Fe1 Na3 127.48(9) . . ?
O19A Fe1 Na3 48.74(10) . . ?
O32C Fe1 Na3 50.68(9) . . ?
O19B Fe1 Na3 50.92(9) . . ?
O29A Fe2 O29B 92.01(12) . . ?
O29A Fe2 O16C 91.24(12) . . ?
O29B Fe2 O16C 91.47(12) . . ?
O29A Fe2 O19C 168.56(13) . . ?
O29B Fe2 O19C 99.32(12) . . ?
O16C Fe2 O19C 86.96(12) . . ?
O29A Fe2 O31A 86.08(12) . . ?
O29B Fe2 O31A 169.03(13) . . ?
O16C Fe2 O31A 99.37(13) . . ?
O19C Fe2 O31A 83.08(12) . . ?
O29A Fe2 O31B 99.71(13) . . ?
O29B Fe2 O31B 86.60(12) . . ?
O16C Fe2 O31B 168.93(12) . . ?
O19C Fe2 O31B 82.61(12) . . ?
O31A Fe2 O31B 83.08(13) . . ?
O29A Fe2 Na4 122.33(9) . . ?
O29B Fe2 Na4 125.22(9) . . ?
O16C Fe2 Na4 124.84(9) . . ?
O19C Fe2 Na4 51.29(9) . . ?
O31A Fe2 Na4 48.74(9) . . ?
O31B Fe2 Na4 49.61(10) . . ?
O3T Na3 O5T 93.5(2) . . ?
O3T Na3 O12 83.6(2) . 4_576 ?
O5T Na3 O12 93.54(14) . 4_576 ?
O3T Na3 O19A 97.3(2) . . ?
O5T Na3 O19A 117.33(13) . . ?
O12 Na3 O19A 148.90(14) 4_576 . ?
O3T Na3 O32C 123.4(2) . . ?
O5T Na3 O32C 142.66(15) . . ?
O12 Na3 O32C 85.93(13) 4_576 . ?
O19A Na3 O32C 67.52(11) . . ?
O3T Na3 O19B 159.2(2) . . ?
O5T Na3 O19B 81.37(12) . . ?
O12 Na3 O19B 116.67(17) 4_576 . ?
O19A Na3 O19B 67.98(11) . . ?
O32C Na3 O19B 65.94(11) . . ?
O3T Na3 C17A 76.3(2) . . ?
O5T Na3 C17A 127.57(14) . . ?
O12 Na3 C17A 134.54(15) 4_576 . ?
O19A Na3 C17A 23.18(11) . . ?
O32C Na3 C17A 72.69(12) . . ?
O19B Na3 C17A 90.88(12) . . ?
O3T Na3 Fe1 133.35(19) . . ?
O5T Na3 Fe1 118.76(10) . . ?
O12 Na3 Fe1 123.21(12) 4_576 . ?
O19A Na3 Fe1 39.33(8) . . ?
O32C Na3 Fe1 39.72(7) . . ?
O19B Na3 Fe1 40.04(7) . . ?
C17A Na3 Fe1 57.60(9) . . ?
O3T Na3 Na4 90.65(19) . 4_576 ?
O5T Na3 Na4 47.90(9) . 4_576 ?
O12 Na3 Na4 45.78(10) 4_576 4_576 ?
O19A Na3 Na4 163.91(11) . 4_576 ?
O32C Na3 Na4 119.09(11) . 4_576 ?
O19B Na3 Na4 100.41(10) . 4_576 ?
C17A Na3 Na4 166.24(11) . 4_576 ?
Fe1 Na3 Na4 135.85(8) . 4_576 ?
O3T Na3 H3TA 21.5 . . ?
O5T Na3 H3TA 112.0 . . ?
O12 Na3 H3TA 93.3 4_576 . ?
O19A Na3 H3TA 79.2 . . ?
O32C Na3 H3TA 105.3 . . ?
O19B Na3 H3TA 146.9 . . ?
C17A Na3 H3TA 56.7 . . ?
Fe1 Na3 H3TA 112.4 . . ?
Na4 Na3 H3TA 111.0 4_576 . ?
O3T Na3 H3TB 21.2 . . ?
O5T Na3 H3TB 76.3 . . ?
O12 Na3 H3TB 96.8 4_576 . ?
O19A Na3 H3TB 94.3 . . ?
O32C Na3 H3TB 140.9 . . ?
O19B Na3 H3TB 140.7 . . ?
C17A Na3 H3TB 78.1 . . ?
Fe1 Na3 H3TB 133.6 . . ?
Na4 Na3 H3TB 88.1 4_576 . ?
H3TA Na3 H3TB 35.8 . . ?
O12 Na4 O4T 98.34(16) . . ?
O12 Na4 O31A 83.96(13) . . ?
O4T Na4 O31A 145.13(14) . . ?
O12 Na4 O31B 135.40(15) . . ?
O4T Na4 O31B 86.23(13) . . ?
O31A Na4 O31B 69.10(12) . . ?
O12 Na4 O5T 91.34(15) . 4_675 ?
O4T Na4 O5T 85.52(13) . 4_675 ?
O31A Na4 O5T 129.33(14) . 4_675 ?
O31B Na4 O5T 133.25(13) . 4_675 ?
O12 Na4 O19C 134.36(17) . . ?
O4T Na4 O19C 125.42(13) . . ?
O31A Na4 O19C 67.93(10) . . ?
O31B Na4 O19C 67.17(11) . . ?
O5T Na4 O19C 80.93(11) 4_675 . ?
O12 Na4 Fe2 124.24(11) . . ?
O4T Na4 Fe2 125.82(11) . . ?
O31A Na4 Fe2 40.27(8) . . ?
O31B Na4 Fe2 40.38(8) . . ?
O5T Na4 Fe2 121.00(10) 4_675 . ?
O19C Na4 Fe2 40.15(7) . . ?
O12 Na4 Na3 46.57(11) . 4_675 ?
O4T Na4 Na3 89.86(11) . 4_675 ?
O31A Na4 Na3 115.00(11) . 4_675 ?
O31B Na4 Na3 175.87(11) . 4_675 ?
O5T Na4 Na3 44.90(9) 4_675 4_675 ?
O19C Na4 Na3 114.35(10) . 4_675 ?
Fe2 Na4 Na3 143.18(8) . 4_675 ?
O12 Na4 H03R 19.5 . . ?
O4T Na4 H03R 114.4 . . ?
O31A Na4 H03R 64.5 . . ?
O31B Na4 H03R 122.3 . . ?
O5T Na4 H03R 102.9 4_675 . ?
O19C Na4 H03R 120.1 . . ?
Fe2 Na4 H03R 104.8 . . ?
Na3 Na4 H03R 60.7 4_675 . ?
O12 Na4 H4TA 101.1 . . ?
O4T Na4 H4TA 21.3 . . ?
O31A Na4 H4TA 165.6 . . ?
O31B Na4 H4TA 98.6 . . ?
O5T Na4 H4TA 64.4 4_675 . ?
O19C Na4 H4TA 115.1 . . ?
Fe2 Na4 H4TA 132.8 . . ?
Na3 Na4 H4TA 77.3 4_675 . ?
H03R Na4 H4TA 120.1 . . ?
Na4 O12 Na3 87.64(14) . 4_675 ?
Na4 O12 H03R 97.5 . . ?
Na3 O12 H03R 130.9 4_675 . ?
Na4 O12 H04R 138.0 . . ?
Na3 O12 H04R 102.7 4_675 . ?
H03R O12 H04R 105.2 . . ?
C6A C1A C2A 119.0(4) . . ?
C6A C1A C7A 123.6(4) . . ?
C2A C1A C7A 117.4(4) . . ?
C3A C2A C1A 120.1(4) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.8(4) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 118.4(4) . . ?
C5A C4A C20A 117.5(4) . . ?
C3A C4A C20A 124.1(4) . . ?
C6A C5A C4A 120.9(4) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
C5A C6A C1A 120.8(4) . . ?
C5A C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
O8A C7A N9A 122.8(5) . . ?
O8A C7A C1A 121.4(4) . . ?
N9A C7A C1A 115.7(4) . . ?
C7A N9A C10A 129.3(4) . . ?
C7A N9A H9A 115.3 . . ?
C10A N9A H9A 115.3 . . ?
C11A C10A N9A 125.2(4) . . ?
C11A C10A C15A 121.5(4) . . ?
N9A C10A C15A 113.2(4) . . ?
C10A C11A C12A 118.6(5) . . ?
C10A C11A H11A 120.7 . . ?
C12A C11A H11A 120.7 . . ?
C13A C12A C11A 121.0(5) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C12A C13A C14A 121.5(5) . . ?
C12A C13A H13A 119.2 . . ?
C14A C13A H13A 119.2 . . ?
C13A C14A C15A 119.2(4) . . ?
C13A C14A C17A 118.3(4) . . ?
C15A C14A C17A 122.3(4) . . ?
O16A C15A C14A 125.1(4) . . ?
O16A C15A C10A 116.7(4) . . ?
C14A C15A C10A 118.1(4) . . ?
C15A O16A Fe1 130.8(3) . . ?
O18A C17A O19A 121.3(5) . . ?
O18A C17A C14A 119.5(5) . . ?
O19A C17A C14A 119.2(4) . . ?
O18A C17A Na3 81.6(3) . . ?
O19A C17A Na3 48.2(2) . . ?
C14A C17A Na3 146.1(3) . . ?
C17A O19A Fe1 130.9(3) . . ?
C17A O19A Na3 108.6(3) . . ?
Fe1 O19A Na3 91.92(13) . . ?
O21A C20A N22A 123.2(4) . . ?
O21A C20A C4A 120.7(4) . . ?
N22A C20A C4A 116.2(4) . . ?
C20A N22A C23A 129.3(4) . . ?
C20A N22A H22A 115.4 . . ?
C23A N22A H22A 115.4 . . ?
C24A C23A N22A 125.9(4) . . ?
C24A C23A C28A 121.5(4) . . ?
N22A C23A C28A 112.6(4) . . ?
C23A C24A C25A 119.9(4) . . ?
C23A C24A H24A 120.1 . . ?
C25A C24A H24A 120.1 . . ?
C26A C25A C24A 119.7(5) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C25A C26A C27A 121.6(5) . . ?
C25A C26A H26A 119.2 . . ?
C27A C26A H26A 119.2 . . ?
C28A C27A C26A 119.1(4) . . ?
C28A C27A C30A 122.6(4) . . ?
C26A C27A C30A 118.3(4) . . ?
O29A C28A C27A 125.8(4) . . ?
O29A C28A C23A 115.9(4) . . ?
C27A C28A C23A 118.2(4) . . ?
C28A O29A Fe2 129.0(3) . . ?
O32A C30A O31A 122.1(4) . . ?
O32A C30A C27A 118.9(4) . . ?
O31A C30A C27A 119.0(4) . . ?
C30A O31A Fe2 133.5(3) . . ?
C30A O31A Na4 130.8(3) . . ?
Fe2 O31A Na4 90.99(12) . . ?
C6B C1B C2B 118.7(4) . . ?
C6B C1B C7B 123.7(4) . . ?
C2B C1B C7B 117.6(4) . . ?
C3B C2B C1B 120.6(4) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C4B C3B C2B 120.1(4) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 119.0(4) . . ?
C3B C4B C20B 125.0(4) . . ?
C5B C4B C20B 116.0(4) . . ?
C6B C5B C4B 121.0(4) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C1B 120.5(4) . . ?
C5B C6B H6B 119.7 . . ?
C1B C6B H6B 119.7 . . ?
O8B C7B N9B 123.9(4) . . ?
O8B C7B C1B 121.7(4) . . ?
N9B C7B C1B 114.4(4) . . ?
C7B N9B C10B 130.8(4) . . ?
C7B N9B H9B 116(4) . . ?
C10B N9B H9B 113(4) . . ?
C11B C10B N9B 126.5(4) . . ?
C11B C10B C15B 120.9(4) . . ?
N9B C10B C15B 112.5(4) . . ?
C10B C11B C12B 119.3(4) . . ?
C10B C11B H11B 120.4 . . ?
C12B C11B H11B 120.4 . . ?
C13B C12B C11B 120.5(5) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
C12B C13B C14B 121.6(4) . . ?
C12B C13B H13B 119.2 . . ?
C14B C13B H13B 119.2 . . ?
C15B C14B C13B 118.3(4) . . ?
C15B C14B C17B 122.2(4) . . ?
C13B C14B C17B 119.5(4) . . ?
O16B C15B C14B 125.0(4) . . ?
O16B C15B C10B 115.5(4) . . ?
C14B C15B C10B 119.5(4) . . ?
C15B O16B Fe1 127.0(2) . . ?
O18B C17B O19B 121.8(4) . . ?
O18B C17B C14B 119.4(4) . . ?
O19B C17B C14B 118.7(3) . . ?
C17B O19B Fe1 132.6(2) . . ?
C17B O19B Na3 132.6(3) . . ?
Fe1 O19B Na3 89.04(12) . . ?
O21B C20B N22B 123.5(4) . . ?
O21B C20B C4B 120.4(4) . . ?
N22B C20B C4B 116.1(4) . . ?
C20B N22B C23B 128.5(4) . . ?
C20B N22B H22B 115.8 . . ?
C23B N22B H22B 115.8 . . ?
C24B C23B N22B 125.5(4) . . ?
C24B C23B C28B 121.9(4) . . ?
N22B C23B C28B 112.5(4) . . ?
C23B C24B C25B 119.3(5) . . ?
C23B C24B H24B 120.3 . . ?
C25B C24B H24B 120.3 . . ?
C26B C25B C24B 120.2(5) . . ?
C26B C25B H25B 119.9 . . ?
C24B C25B H25B 119.9 . . ?
C25B C26B C27B 121.8(5) . . ?
C25B C26B H26B 119.1 . . ?
C27B C26B H26B 119.1 . . ?
C26B C27B C28B 118.8(4) . . ?
C26B C27B C30B 119.7(4) . . ?
C28B C27B C30B 121.5(4) . . ?
O29B C28B C27B 124.9(4) . . ?
O29B C28B C23B 117.2(4) . . ?
C27B C28B C23B 117.9(4) . . ?
C28B O29B Fe2 128.8(3) . . ?
O32B C30B O31B 122.3(4) . . ?
O32B C30B C27B 118.4(4) . . ?
O31B C30B C27B 119.3(4) . . ?
C30B O31B Fe2 131.8(3) . . ?
C30B O31B Na4 128.3(3) . . ?
Fe2 O31B Na4 90.01(13) . . ?
C2C C1C C6C 118.5(4) . . ?
C2C C1C C7C 124.4(4) . . ?
C6C C1C C7C 117.1(4) . . ?
C3C C2C C1C 120.8(4) . . ?
C3C C2C H2C 119.6 . . ?
C1C C2C H2C 119.6 . . ?
C2C C3C C4C 120.3(4) . . ?
C2C C3C H3C 119.9 . . ?
C4C C3C H3C 119.9 . . ?
C5C C4C C3C 119.0(4) . . ?
C5C C4C C20C 125.2(4) . . ?
C3C C4C C20C 115.8(4) . . ?
C6C C5C C4C 120.4(4) . . ?
C6C C5C H5C 119.8 . . ?
C4C C5C H5C 119.8 . . ?
C5C C6C C1C 120.9(4) . . ?
C5C C6C H6C 119.5 . . ?
C1C C6C H6C 119.5 . . ?
O8C C7C N9C 123.4(4) . . ?
O8C C7C C1C 121.0(4) . . ?
N9C C7C C1C 115.6(4) . . ?
C7C N9C C10C 128.8(4) . . ?
C7C N9C H9C 115.6 . . ?
C10C N9C H9C 115.6 . . ?
C11C C10C N9C 125.1(4) . . ?
C11C C10C C15C 121.5(4) . . ?
N9C C10C C15C 113.4(4) . . ?
C10C C11C C12C 120.1(5) . . ?
C10C C11C H11C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
C13C C12C C11C 119.2(5) . . ?
C13C C12C H12C 120.4 . . ?
C11C C12C H12C 120.4 . . ?
C12C C13C C14C 122.7(4) . . ?
C12C C13C H13C 118.7 . . ?
C14C C13C H13C 118.7 . . ?
C13C C14C C15C 118.8(4) . . ?
C13C C14C C17C 118.4(4) . . ?
C15C C14C C17C 122.7(4) . . ?
O16C C15C C14C 125.7(4) . . ?
O16C C15C C10C 116.6(3) . . ?
C14C C15C C10C 117.7(4) . . ?
C15C O16C Fe2 129.8(3) . . ?
O18C C17C O19C 121.3(4) . . ?
O18C C17C C14C 119.0(4) . . ?
O19C C17C C14C 119.7(3) . . ?
C17C O19C Fe2 133.4(3) . . ?
C17C O19C Na4 128.9(3) . . ?
Fe2 O19C Na4 88.56(11) . . ?
O21C C20C N22C 122.5(4) . . ?
O21C C20C C4C 120.5(4) . . ?
N22C C20C C4C 116.9(4) . . ?
C20C N22C C23C 127.6(4) . . ?
C20C N22C H22C 116.2 . . ?
C23C N22C H22C 116.2 . . ?
C24C C23C N22C 125.4(4) . . ?
C24C C23C C28C 121.3(4) . . ?
N22C C23C C28C 113.3(4) . . ?
C23C C24C C25C 120.2(5) . . ?
C23C C24C H24C 119.9 . . ?
C25C C24C H24C 119.9 . . ?
C26C C25C C24C 120.0(5) . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C27C 121.3(4) . . ?
C25C C26C H26C 119.4 . . ?
C27C C26C H26C 119.4 . . ?
C26C C27C C28C 120.0(4) . . ?
C26C C27C C30C 117.6(4) . . ?
C28C C27C C30C 122.2(4) . . ?
O29C C28C C27C 125.6(4) . . ?
O29C C28C C23C 117.3(4) . . ?
C27C C28C C23C 117.2(4) . . ?
C28C O29C Fe1 129.1(3) . . ?
O31C C30C O32C 122.1(4) . . ?
O31C C30C C27C 118.2(4) . . ?
O32C C30C C27C 119.7(4) . . ?
C30C O32C Fe1 130.4(3) . . ?
C30C O32C Na3 125.2(3) . . ?
Fe1 O32C Na3 89.60(12) . . ?
C2D N1D C14D 112.4(4) . . ?
C2D N1D C10D 105.4(3) . . ?
C14D N1D C10D 111.8(3) . . ?
C2D N1D C6D 111.2(4) . . ?
C14D N1D C6D 105.7(3) . . ?
C10D N1D C6D 110.6(4) . . ?
C3D C2D N1D 116.3(4) . . ?
C3D C2D H2DA 108.2 . . ?
N1D C2D H2DA 108.2 . . ?
C3D C2D H2DB 108.2 . . ?
N1D C2D H2DB 108.2 . . ?
H2DA C2D H2DB 107.4 . . ?
C2D C3D C4D 109.9(4) . . ?
C2D C3D H3DA 109.7 . . ?
C4D C3D H3DA 109.7 . . ?
C2D C3D H3DB 109.7 . . ?
C4D C3D H3DB 109.7 . . ?
H3DA C3D H3DB 108.2 . . ?
C5D C4D C3D 112.0(4) . . ?
C5D C4D H4DA 109.2 . . ?
C3D C4D H4DA 109.2 . . ?
C5D C4D H4DB 109.2 . . ?
C3D C4D H4DB 109.2 . . ?
H4DA C4D H4DB 107.9 . . ?
C4D C5D H5DA 109.5 . . ?
C4D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C4D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C7D C6D N1D 116.4(4) . . ?
C7D C6D H6DA 108.2 . . ?
N1D C6D H6DA 108.2 . . ?
C7D C6D H6DB 108.2 . . ?
N1D C6D H6DB 108.2 . . ?
H6DA C6D H6DB 107.3 . . ?
C6D C7D C8D 110.9(5) . . ?
C6D C7D H7DA 109.5 . . ?
C8D C7D H7DA 109.5 . . ?
C6D C7D H7DB 109.5 . . ?
C8D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 108.1 . . ?
C9D C8D C7D 110.3(6) . . ?
C9D C8D H8DA 109.6 . . ?
C7D C8D H8DA 109.6 . . ?
C9D C8D H8DB 109.6 . . ?
C7D C8D H8DB 109.6 . . ?
H8DA C8D H8DB 108.1 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C11D C10D N1D 116.9(4) . . ?
C11D C10D H10A 108.1 . . ?
N1D C10D H10A 108.1 . . ?
C11D C10D H10B 108.1 . . ?
N1D C10D H10B 108.1 . . ?
H10A C10D H10B 107.3 . . ?
C10D C11D C12D 109.2(4) . . ?
C10D C11D H11D 109.8 . . ?
C12D C11D H11D 109.8 . . ?
C10D C11D H11E 109.8 . . ?
C12D C11D H11E 109.8 . . ?
H11D C11D H11E 108.3 . . ?
C13D C12D C11D 112.9(5) . . ?
C13D C12D H12D 109.0 . . ?
C11D C12D H12D 109.0 . . ?
C13D C12D H12E 109.0 . . ?
C11D C12D H12E 109.0 . . ?
H12D C12D H12E 107.8 . . ?
C12D C13D H13D 109.5 . . ?
C12D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C12D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C15D C14D N1D 116.6(4) . . ?
C15D C14D H14A 108.1 . . ?
N1D C14D H14A 108.1 . . ?
C15D C14D H14B 108.1 . . ?
N1D C14D H14B 108.1 . . ?
H14A C14D H14B 107.3 . . ?
C14D C15D C16D 109.5(4) . . ?
C14D C15D H15A 109.8 . . ?
C16D C15D H15A 109.8 . . ?
C14D C15D H15B 109.8 . . ?
C16D C15D H15B 109.8 . . ?
H15A C15D H15B 108.2 . . ?
C17D C16D C15D 113.0(5) . . ?
C17D C16D H16A 109.0 . . ?
C15D C16D H16A 109.0 . . ?
C17D C16D H16B 109.0 . . ?
C15D C16D H16B 109.0 . . ?
H16A C16D H16B 107.8 . . ?
C16D C17D H17A 109.5 . . ?
C16D C17D H17B 109.5 . . ?
H17A C17D H17B 109.5 . . ?
C16D C17D H17C 109.5 . . ?
H17A C17D H17C 109.5 . . ?
H17B C17D H17C 109.5 . . ?
C10E N1E C6E 108.6(3) . . ?
C10E N1E C14E 110.9(4) . . ?
C6E N1E C14E 110.5(3) . . ?
C10E N1E C2E 110.3(3) . . ?
C6E N1E C2E 110.9(4) . . ?
C14E N1E C2E 105.5(3) . . ?
C3E C2E N1E 115.6(4) . . ?
C3E C2E H2EA 108.4 . . ?
N1E C2E H2EA 108.4 . . ?
C3E C2E H2EB 108.4 . . ?
N1E C2E H2EB 108.4 . . ?
H2EA C2E H2EB 107.4 . . ?
C2E C3E C4E 108.7(4) . . ?
C2E C3E H3EA 110.0 . . ?
C4E C3E H3EA 109.9 . . ?
C2E C3E H3EB 109.9 . . ?
C4E C3E H3EB 110.0 . . ?
H3EA C3E H3EB 108.3 . . ?
C3E C4E C5E 113.5(5) . . ?
C3E C4E H4EA 108.9 . . ?
C5E C4E H4EA 108.9 . . ?
C3E C4E H4EB 108.9 . . ?
C5E C4E H4EB 108.9 . . ?
H4EA C4E H4EB 107.7 . . ?
C4E C5E H5EA 109.5 . . ?
C4E C5E H5EB 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
C4E C5E H5EC 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
N1E C6E C7E 114.2(4) . . ?
N1E C6E H6EA 108.7 . . ?
C7E C6E H6EA 108.7 . . ?
N1E C6E H6EB 108.7 . . ?
C7E C6E H6EB 108.7 . . ?
H6EA C6E H6EB 107.6 . . ?
C8E C7E C6E 116.9(6) . . ?
C8E C7E H7EA 108.1 . . ?
C6E C7E H7EA 108.1 . . ?
C8E C7E H7EB 108.1 . . ?
C6E C7E H7EB 108.1 . . ?
H7EA C7E H7EB 107.3 . . ?
C7E C8E C9E 115.8(6) . . ?
C7E C8E H8E1 108.3 . . ?
C9E C8E H8E1 108.3 . . ?
C7E C8E H8E2 108.3 . . ?
C9E C8E H8E2 108.3 . . ?
H8E1 C8E H8E2 107.4 . . ?
C8E C9E H9EA 109.5 . . ?
C8E C9E H9EB 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
C8E C9E H9EC 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C11E C10E N1E 116.0(4) . . ?
C11E C10E H10C 108.3 . . ?
N1E C10E H10C 108.3 . . ?
C11E C10E H10D 108.3 . . ?
N1E C10E H10D 108.3 . . ?
H10C C10E H10D 107.4 . . ?
C12E C11E C10E 111.9(5) . . ?
C12E C11E H11F 109.2 . . ?
C10E C11E H11F 109.2 . . ?
C12E C11E H11G 109.2 . . ?
C10E C11E H11G 109.2 . . ?
H11F C11E H11G 107.9 . . ?
C11E C12E C13E 112.8(5) . . ?
C11E C12E H12F 109.0 . . ?
C13E C12E H12F 109.0 . . ?
C11E C12E H12G 109.0 . . ?
C13E C12E H12G 109.0 . . ?
H12F C12E H12G 107.8 . . ?
C12E C13E H13G 109.5 . . ?
C12E C13E H13H 109.5 . . ?
H13G C13E H13H 109.5 . . ?
C12E C13E H13I 109.5 . . ?
H13G C13E H13I 109.5 . . ?
H13H C13E H13I 109.5 . . ?
C15E C14E N1E 116.5(4) . . ?
C15E C14E H14C 108.2 . . ?
N1E C14E H14C 108.2 . . ?
C15E C14E H14D 108.2 . . ?
N1E C14E H14D 108.2 . . ?
H14C C14E H14D 107.3 . . ?
C14E C15E C16E 109.0(4) . . ?
C14E C15E H15C 109.9 . . ?
C16E C15E H15C 109.9 . . ?
C14E C15E H15D 109.9 . . ?
C16E C15E H15D 109.9 . . ?
H15C C15E H15D 108.3 . . ?
C17E C16E C15E 113.0(5) . . ?
C17E C16E H16C 109.0 . . ?
C15E C16E H16C 109.0 . . ?
C17E C16E H16D 109.0 . . ?
C15E C16E H16D 109.0 . . ?
H16C C16E H16D 107.8 . . ?
C16E C17E H17D 109.5 . . ?
C16E C17E H17E 109.5 . . ?
H17D C17E H17E 109.5 . . ?
C16E C17E H17F 109.5 . . ?
H17D C17E H17F 109.5 . . ?
H17E C17E H17F 109.5 . . ?
C14F N1F C6F 106.0(5) . . ?
C14F N1F C10F 111.2(6) . . ?
C6F N1F C10F 111.2(6) . . ?
C14F N1F C2F 111.0(6) . . ?
C6F N1F C2F 109.8(5) . . ?
C10F N1F C2F 107.7(5) . . ?
C3F C2F N1F 116.2(6) . . ?
C3F C2F H2FA 108.2 . . ?
N1F C2F H2FA 108.2 . . ?
C3F C2F H2FB 108.2 . . ?
N1F C2F H2FB 108.2 . . ?
H2FA C2F H2FB 107.4 . . ?
C2F C3F C4F 111.6(6) . . ?
C2F C3F H3FA 109.3 . . ?
C4F C3F H3FA 109.3 . . ?
C2F C3F H3FB 109.3 . . ?
C4F C3F H3FB 109.3 . . ?
H3FA C3F H3FB 108.0 . . ?
C3F C4F C5F 115.1(7) . . ?
C3F C4F H4FA 108.5 . . ?
C5F C4F H4FA 108.5 . . ?
C3F C4F H4FB 108.5 . . ?
C5F C4F H4FB 108.5 . . ?
H4FA C4F H4FB 107.5 . . ?
C4F C5F H5FA 109.5 . . ?
C4F C5F H5FB 109.5 . . ?
H5FA C5F H5FB 109.5 . . ?
C4F C5F H5FC 109.5 . . ?
H5FA C5F H5FC 109.5 . . ?
H5FB C5F H5FC 109.5 . . ?
C27V C6F N1F 131.1(8) . . ?
N1F C6F C27F 105.4(7) . . ?
N1F C6F H6F1 110.7 . . ?
C27F C6F H6F1 110.7 . . ?
N1F C6F H6F2 110.7 . . ?
C27F C6F H6F2 110.7 . . ?
H6F1 C6F H6F2 108.8 . . ?
C11F C10F N1F 115.9(5) . . ?
C11F C10F H10E 108.3 . . ?
N1F C10F H10E 108.3 . . ?
C11F C10F H10F 108.3 . . ?
N1F C10F H10F 108.3 . . ?
H10E C10F H10F 107.4 . . ?
C10F C11F C12F 109.2(6) . . ?
C10F C11F H11H 109.8 . . ?
C12F C11F H11H 109.8 . . ?
C10F C11F H11I 109.8 . . ?
C12F C11F H11I 109.8 . . ?
H11H C11F H11I 108.3 . . ?
C13F C12F C11F 113.1(6) . . ?
C13F C12F H12H 109.0 . . ?
C11F C12F H12H 109.0 . . ?
C13F C12F H12I 109.0 . . ?
C11F C12F H12I 109.0 . . ?
H12H C12F H12I 107.8 . . ?
C12F C13F H13J 109.5 . . ?
C12F C13F H13K 109.5 . . ?
H13J C13F H13K 109.5 . . ?
C12F C13F H13L 109.5 . . ?
H13J C13F H13L 109.5 . . ?
H13K C13F H13L 109.5 . . ?
N1F C14F C15F 114.6(5) . . ?
N1F C14F H14E 108.6 . . ?
C15F C14F H14E 108.6 . . ?
N1F C14F H14F 108.6 . . ?
C15F C14F H14F 108.6 . . ?
H14E C14F H14F 107.6 . . ?
C14F C15F C16F 109.3(6) . . ?
C14F C15F H15E 109.8 . . ?
C16F C15F H15E 109.8 . . ?
C14F C15F H15F 109.8 . . ?
C16F C15F H15F 109.8 . . ?
H15E C15F H15F 108.3 . . ?
C15F C16F C17F 111.5(7) . . ?
C15F C16F H16E 109.3 . . ?
C17F C16F H16E 109.3 . . ?
C15F C16F H16F 109.3 . . ?
C17F C16F H16F 109.3 . . ?
H16E C16F H16F 108.0 . . ?
C16F C17F H17G 109.5 . . ?
C16F C17F H17H 109.5 . . ?
H17G C17F H17H 109.5 . . ?
C16F C17F H17I 109.5 . . ?
H17G C17F H17I 109.5 . . ?
H17H C17F H17I 109.5 . . ?
O1L C2L N3L 124.3(14) . . ?
O1L C2L H2L 117.8 . . ?
N3L C2L H2L 117.8 . . ?
C2L N3L C5L 121.0(12) . . ?
C2L N3L C4L 119.8(11) . . ?
C5L N3L C4L 118.9(12) . . ?
N3L C4L H4LA 109.5 . . ?
N3L C4L H4LB 109.5 . . ?
H4LA C4L H4LB 109.5 . . ?
N3L C4L H4LC 109.5 . . ?
H4LA C4L H4LC 109.5 . . ?
H4LB C4L H4LC 109.5 . . ?
N3L C5L H5LA 109.5 . . ?
N3L C5L H5LB 109.5 . . ?
H5LA C5L H5LB 109.5 . . ?
N3L C5L H5LC 109.5 . . ?
H5LA C5L H5LC 109.5 . . ?
H5LB C5L H5LC 109.5 . . ?
Na3 O5T Na4 87.20(12) . 4_576 ?
Na3 O5T H1A 104.4 . . ?
Na4 O5T H1A 115.8 4_576 . ?
Na3 O5T H1 142.2 . . ?
Na4 O5T H1 86.7 4_576 . ?
H1A O5T H1 111.7 . . ?
Na4 O4T H4TA 95.1 . . ?
Na4 O4T H4TB 106.3 . . ?
H4TA O4T H4TB 117.1 . . ?
Na3 O3T H3TA 97.6 . . ?
Na3 O3T H3TB 99.3 . . ?
H3TA O3T H3TB 113.3 . . ?
C18F C27F C6F 110.0(12) . . ?
C18F C27F H27A 109.7 . . ?
C6F C27F H27A 109.7 . . ?
C18F C27F H27B 109.7 . . ?
C6F C27F H27B 109.7 . . ?
H27A C27F H27B 108.2 . . ?
C19F C18F C27F 155.8(16) . . ?
C19F C18F H18A 97.4 . . ?
C27F C18F H18A 97.4 . . ?
C19F C18F H18B 97.4 . . ?
C27F C18F H18B 97.4 . . ?
H18A C18F H18B 103.6 . . ?
C18F C19F H19A 109.5 . . ?
C18F C19F H19B 109.5 . . ?
H19A C19F H19B 109.5 . . ?
C18F C19F H19C 109.5 . . ?
H19A C19F H19C 109.5 . . ?
H19B C19F H19C 109.5 . . ?
C6F C27V C20V 113.7(12) . . ?
C6F C27V H27C 108.8 . . ?
C20V C27V H27C 108.8 . . ?
C6F C27V H27D 108.8 . . ?
C20V C27V H27D 108.8 . . ?
H27C C27V H27D 107.7 . . ?
C20V C18V H18C 109.5 . . ?
C20V C18V H18D 109.5 . . ?
H18C C18V H18D 109.5 . . ?
C20V C18V H18E 109.5 . . ?
H18C C18V H18E 109.5 . . ?
H18D C18V H18E 109.5 . . ?
C18V C20V C27V 112.0(14) . . ?
C18V C20V H20A 109.2 . . ?
C27V C20V H20A 109.2 . . ?
C18V C20V H20B 109.2 . . ?
C27V C20V H20B 109.2 . . ?
H20A C20V H20B 107.9 . . ?
C13P N1P C1P 110.1(9) . . ?
C13P N1P C5P 106.7(8) . . ?
C1P N1P C5P 112.7(9) . . ?
C13P N1P C9P 111.8(9) . . ?
C1P N1P C9P 106.0(9) . . ?
C5P N1P C9P 109.5(9) . . ?
C2P C1P N1P 115.0(8) . . ?
C2P C1P H1PA 108.5 . . ?
N1P C1P H1PA 108.5 . . ?
C2P C1P H1PB 108.5 . . ?
N1P C1P H1PB 108.5 . . ?
H1PA C1P H1PB 107.5 . . ?
C1P C2P C3P 108.5(8) . . ?
C1P C2P H2PA 110.0 . . ?
C3P C2P H2PA 110.0 . . ?
C1P C2P H2PB 110.0 . . ?
C3P C2P H2PB 110.0 . . ?
H2PA C2P H2PB 108.4 . . ?
C4P C3P C2P 113.2(10) . . ?
C4P C3P H3PA 108.9 . . ?
C2P C3P H3PA 108.9 . . ?
C4P C3P H3PB 108.9 . . ?
C2P C3P H3PB 108.9 . . ?
H3PA C3P H3PB 107.8 . . ?
C3P C4P H4PA 109.5 . . ?
C3P C4P H4PB 109.5 . . ?
H4PA C4P H4PB 109.5 . . ?
C3P C4P H4PC 109.5 . . ?
H4PA C4P H4PC 109.5 . . ?
H4PB C4P H4PC 109.5 . . ?
C6P C5P N1P 116.1(11) . . ?
C6P C5P H5PA 108.3 . . ?
N1P C5P H5PA 108.3 . . ?
C6P C5P H5PB 108.3 . . ?
N1P C5P H5PB 108.3 . . ?
H5PA C5P H5PB 107.4 . . ?
C5P C6P C7P 111.5(12) . . ?
C5P C6P H6PA 109.3 . . ?
C7P C6P H6PA 109.3 . . ?
C5P C6P H6PB 109.3 . . ?
C7P C6P H6PB 109.3 . . ?
H6PA C6P H6PB 108.0 . . ?
C6P C7P C8P 111.0(14) . . ?
C6P C7P H7P1 109.4 . . ?
C8P C7P H7P1 109.4 . . ?
C6P C7P H7P2 109.4 . . ?
C8P C7P H7P2 109.4 . . ?
H7P1 C7P H7P2 108.0 . . ?
C7P C8P H8P1 109.5 . . ?
C7P C8P H8P2 109.5 . . ?
H8P1 C8P H8P2 109.5 . . ?
C7P C8P H8P3 109.5 . . ?
H8P1 C8P H8P3 109.5 . . ?
H8P2 C8P H8P3 109.5 . . ?
N1P C9P C10P 113.3(16) . . ?
N1P C9P H9PA 108.9 . . ?
C10P C9P H9PA 108.9 . . ?
N1P C9P H9PB 108.9 . . ?
C10P C9P H9PB 108.9 . . ?
H9PA C9P H9PB 107.7 . . ?
C11P C10P C9P 105(2) . . ?
C11P C10P H10G 110.6 . . ?
C9P C10P H10G 110.6 . . ?
C11P C10P H10H 110.6 . . ?
C9P C10P H10H 110.6 . . ?
H10G C10P H10H 108.8 . . ?
C10P C11P C12P 110(3) . . ?
C10P C11P H11J 109.6 . . ?
C12P C11P H11J 109.6 . . ?
C10P C11P H11K 109.6 . . ?
C12P C11P H11K 109.6 . . ?
H11J C11P H11K 108.1 . . ?
C11P C12P H12J 109.5 . . ?
C11P C12P H12K 109.5 . . ?
H12J C12P H12K 109.5 . . ?
C11P C12P H12Z 109.5 . . ?
H12J C12P H12Z 109.5 . . ?
H12K C12P H12Z 109.5 . . ?
C14P C13P N1P 115.6(11) . . ?
C14P C13P H13M 108.4 . . ?
N1P C13P H13M 108.4 . . ?
C14P C13P H13N 108.4 . . ?
N1P C13P H13N 108.4 . . ?
H13M C13P H13N 107.4 . . ?
C13P C14P C15P 110.0(12) . . ?
C13P C14P H14G 109.7 . . ?
C15P C14P H14G 109.7 . . ?
C13P C14P H14H 109.7 . . ?
C15P C14P H14H 109.7 . . ?
H14G C14P H14H 108.2 . . ?
C16P C15P C14P 114.6(14) . . ?
C16P C15P H15G 108.6 . . ?
C14P C15P H15G 108.6 . . ?
C16P C15P H15H 108.6 . . ?
C14P C15P H15H 108.6 . . ?
H15G C15P H15H 107.6 . . ?
C15P C16P H16G 109.5 . . ?
C15P C16P H16H 109.5 . . ?
H16G C16P H16H 109.5 . . ?
C15P C16P H16I 109.5 . . ?
H16G C16P H16I 109.5 . . ?
H16H C16P H16I 109.5 . . ?
C5G N1G C1G 112.1(15) . . ?
C5G N1G C9G 110.2(16) . . ?
C1G N1G C9G 104.3(12) . . ?
C5G N1G C13G 112.5(13) . . ?
C1G N1G C13G 106.4(14) . . ?
C9G N1G C13G 111.1(15) . . ?
N1G C1G C2G 114.5(15) . . ?
N1G C1G H1GA 108.6 . . ?
C2G C1G H1GA 108.6 . . ?
N1G C1G H1GB 108.6 . . ?
C2G C1G H1GB 108.6 . . ?
H1GA C1G H1GB 107.6 . . ?
C1G C2G C3G 108.9(16) . . ?
C1G C2G H2GA 109.9 . . ?
C3G C2G H2GA 109.9 . . ?
C1G C2G H2GB 109.9 . . ?
C3G C2G H2GB 109.9 . . ?
H2GA C2G H2GB 108.3 . . ?
C4G C3G C2G 108.1(17) . . ?
C4G C3G H3GA 110.1 . . ?
C2G C3G H3GA 110.1 . . ?
C4G C3G H3GB 110.1 . . ?
C2G C3G H3GB 110.1 . . ?
H3GA C3G H3GB 108.4 . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
C6G C5G N1G 119(2) . . ?
C6G C5G H5GA 107.6 . . ?
N1G C5G H5GA 107.6 . . ?
C6G C5G H5GB 107.6 . . ?
N1G C5G H5GB 107.6 . . ?
H5GA C5G H5GB 107.0 . . ?
C5G C6G C7G 123(3) . . ?
C5G C6G H6GA 106.6 . . ?
C7G C6G H6GA 106.6 . . ?
C5G C6G H6GB 106.6 . . ?
C7G C6G H6GB 106.6 . . ?
H6GA C6G H6GB 106.6 . . ?
C8G C7G C6G 116(4) . . ?
C8G C7G H7GA 108.2 . . ?
C6G C7G H7GA 108.2 . . ?
C8G C7G H7GB 108.2 . . ?
C6G C7G H7GB 108.2 . . ?
H7GA C7G H7GB 107.4 . . ?
C7G C8G H8GA 109.5 . . ?
C7G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
C7G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C10G C9G N1G 116.3(17) . . ?
C10G C9G H9GA 108.2 . . ?
N1G C9G H9GA 108.2 . . ?
C10G C9G H9GB 108.2 . . ?
N1G C9G H9GB 108.2 . . ?
H9GA C9G H9GB 107.4 . . ?
C11G C10G C9G 114.3(19) . . ?
C11G C10G H10I 108.7 . . ?
C9G C10G H10I 108.7 . . ?
C11G C10G H10J 108.7 . . ?
C9G C10G H10J 108.7 . . ?
H10I C10G H10J 107.6 . . ?
C10G C11G C12G 127(3) . . ?
C10G C11G H11L 105.6 . . ?
C12G C11G H11L 105.6 . . ?
C10G C11G H11M 105.6 . . ?
C12G C11G H11M 105.6 . . ?
H11L C11G H11M 106.1 . . ?
C11G C12G H12L 109.5 . . ?
C11G C12G H12M 109.5 . . ?
H12L C12G H12M 109.5 . . ?
C11G C12G H12N 109.5 . . ?
H12L C12G H12N 109.5 . . ?
H12M C12G H12N 109.5 . . ?
C14G C13G N1G 148.5(17) . . ?
C14G C13G H13O 99.6 . . ?
N1G C13G H13O 99.6 . . ?
C14G C13G H13P 99.6 . . ?
N1G C13G H13P 99.6 . . ?
H13O C13G H13P 104.1 . . ?
C13G C14G C15G 140.2(18) . . ?
C13G C14G H14I 102.0 . . ?
C15G C14G H14I 102.0 . . ?
C13G C14G H14J 102.0 . . ?
C15G C14G H14J 102.0 . . ?
H14I C14G H14J 104.8 . . ?
C16G C15G C14G 152.7(15) . . ?
C16G C15G H15I 98.4 . . ?
C14G C15G H15I 98.4 . . ?
C16G C15G H15J 98.4 . . ?
C14G C15G H15J 98.4 . . ?
H15I C15G H15J 103.8 . . ?
C15G C16G H16J 109.5 . . ?
C15G C16G H16K 109.5 . . ?
H16J C16G H16K 109.5 . . ?
C15G C16G H16L 109.5 . . ?
H16J C16G H16L 109.5 . . ?
H16K C16G H16L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O16B 1.926(3) . ?
Fe1 O16A 1.957(3) . ?
Fe1 O29C 1.961(3) . ?
Fe1 O19A 2.030(3) . ?
Fe1 O32C 2.046(3) . ?
Fe1 O19B 2.059(3) . ?
Fe1 Na3 3.2009(18) . ?
Fe2 O29A 1.938(3) . ?
Fe2 O29B 1.943(3) . ?
Fe2 O16C 1.951(3) . ?
Fe2 O19C 2.036(3) . ?
Fe2 O31A 2.041(3) . ?
Fe2 O31B 2.045(3) . ?
Fe2 Na4 3.1573(17) . ?
Na3 O3T 2.267(7) . ?
Na3 O5T 2.295(4) . ?
Na3 O12 2.360(5) 4_576 ?
Na3 O19A 2.408(4) . ?
Na3 O32C 2.476(3) . ?
Na3 O19B 2.485(3) . ?
Na3 C17A 3.061(5) . ?
Na3 Na4 3.247(3) 4_576 ?
Na3 H3TA 2.5713 . ?
Na3 H3TB 2.5961 . ?
Na4 O12 2.329(4) . ?
Na4 O4T 2.338(4) . ?
Na4 O31A 2.374(3) . ?
Na4 O31B 2.405(4) . ?
Na4 O5T 2.412(4) 4_675 ?
Na4 O19C 2.465(3) . ?
Na4 H03R 2.5899 . ?
Na4 H4TA 2.6007 . ?
O12 H03R 0.8700 . ?
O12 H04R 0.8684 . ?
C1A C6A 1.388(6) . ?
C1A C2A 1.400(6) . ?
C1A C7A 1.484(7) . ?
C2A C3A 1.387(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.401(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.391(6) . ?
C4A C20A 1.495(7) . ?
C5A C6A 1.382(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A O8A 1.222(6) . ?
C7A N9A 1.355(5) . ?
N9A C10A 1.407(5) . ?
N9A H9A 0.8800 . ?
C10A C11A 1.384(6) . ?
C10A C15A 1.428(6) . ?
C11A C12A 1.395(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.361(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.400(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.403(6) . ?
C14A C17A 1.495(6) . ?
C15A O16A 1.319(5) . ?
C17A O18A 1.237(5) . ?
C17A O19A 1.271(6) . ?
C20A O21A 1.226(5) . ?
C20A N22A 1.344(5) . ?
N22A C23A 1.411(6) . ?
N22A H22A 0.8800 . ?
C23A C24A 1.376(6) . ?
C23A C28A 1.427(5) . ?
C24A C25A 1.393(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.378(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.411(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.400(6) . ?
C27A C30A 1.495(6) . ?
C28A O29A 1.321(5) . ?
C30A O32A 1.243(5) . ?
C30A O31A 1.274(5) . ?
C1B C6B 1.392(6) . ?
C1B C2B 1.395(5) . ?
C1B C7B 1.494(6) . ?
C2B C3B 1.392(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.390(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.392(6) . ?
C4B C20B 1.498(6) . ?
C5B C6B 1.376(6) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B O8B 1.231(5) . ?
C7B N9B 1.347(5) . ?
N9B C10B 1.398(5) . ?
N9B H9B 0.78(5) . ?
C10B C11B 1.385(6) . ?
C10B C15B 1.416(5) . ?
C11B C12B 1.391(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.375(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.405(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.404(6) . ?
C14B C17B 1.489(6) . ?
C15B O16B 1.330(5) . ?
C17B O18B 1.252(5) . ?
C17B O19B 1.279(5) . ?
C20B O21B 1.230(6) . ?
C20B N22B 1.353(5) . ?
N22B C23B 1.412(5) . ?
N22B H22B 0.8800 . ?
C23B C24B 1.378(7) . ?
C23B C28B 1.420(6) . ?
C24B C25B 1.390(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.371(7) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.404(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.413(6) . ?
C27B C30B 1.492(6) . ?
C28B O29B 1.321(5) . ?
C30B O32B 1.253(5) . ?
C30B O31B 1.283(6) . ?
C1C C2C 1.389(6) . ?
C1C C6C 1.395(6) . ?
C1C C7C 1.496(5) . ?
C2C C3C 1.379(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.393(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.392(6) . ?
C4C C20C 1.494(5) . ?
C5C C6C 1.370(6) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C O8C 1.228(5) . ?
C7C N9C 1.348(5) . ?
N9C C10C 1.415(5) . ?
N9C H9C 0.8800 . ?
C10C C11C 1.374(6) . ?
C10C C15C 1.419(6) . ?
C11C C12C 1.390(6) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.363(7) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.394(6) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.412(5) . ?
C14C C17C 1.494(6) . ?
C15C O16C 1.319(5) . ?
C17C O18C 1.251(5) . ?
C17C O19C 1.278(5) . ?
C20C O21C 1.225(5) . ?
C20C N22C 1.355(5) . ?
N22C C23C 1.418(5) . ?
N22C H22C 0.8800 . ?
C23C C24C 1.375(6) . ?
C23C C28C 1.433(6) . ?
C24C C25C 1.388(7) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.369(7) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.402(7) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.408(5) . ?
C27C C30C 1.496(6) . ?
C28C O29C 1.306(5) . ?
C30C O31C 1.242(5) . ?
C30C O32C 1.288(5) . ?
N1D C2D 1.509(6) . ?
N1D C14D 1.516(6) . ?
N1D C10D 1.518(5) . ?
N1D C6D 1.527(6) . ?
C2D C3D 1.507(6) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.533(7) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D C5D 1.514(7) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D C7D 1.505(8) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C8D 1.567(9) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C9D 1.514(10) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C10D C11D 1.511(7) . ?
C10D H10A 0.9900 . ?
C10D H10B 0.9900 . ?
C11D C12D 1.522(7) . ?
C11D H11D 0.9900 . ?
C11D H11E 0.9900 . ?
C12D C13D 1.509(8) . ?
C12D H12D 0.9900 . ?
C12D H12E 0.9900 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
C13D H13F 0.9800 . ?
C14D C15D 1.501(7) . ?
C14D H14A 0.9900 . ?
C14D H14B 0.9900 . ?
C15D C16D 1.543(8) . ?
C15D H15A 0.9900 . ?
C15D H15B 0.9900 . ?
C16D C17D 1.494(8) . ?
C16D H16A 0.9900 . ?
C16D H16B 0.9900 . ?
C17D H17A 0.9800 . ?
C17D H17B 0.9800 . ?
C17D H17C 0.9800 . ?
N1E C10E 1.512(6) . ?
N1E C6E 1.513(6) . ?
N1E C14E 1.532(6) . ?
N1E C2E 1.534(6) . ?
C2E C3E 1.511(7) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.519(7) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E C5E 1.532(9) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C5E H5EA 0.9800 . ?
C5E H5EB 0.9800 . ?
C5E H5EC 0.9800 . ?
C6E C7E 1.541(8) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E C8E 1.446(2) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E C9E 1.478(9) . ?
C8E H8E1 0.9900 . ?
C8E H8E2 0.9900 . ?
C9E H9EA 0.9800 . ?
C9E H9EB 0.9800 . ?
C9E H9EC 0.9800 . ?
C10E C11E 1.507(7) . ?
C10E H10C 0.9900 . ?
C10E H10D 0.9900 . ?
C11E C12E 1.502(7) . ?
C11E H11F 0.9900 . ?
C11E H11G 0.9900 . ?
C12E C13E 1.525(9) . ?
C12E H12F 0.9900 . ?
C12E H12G 0.9900 . ?
C13E H13G 0.9800 . ?
C13E H13H 0.9800 . ?
C13E H13I 0.9800 . ?
C14E C15E 1.512(7) . ?
C14E H14C 0.9900 . ?
C14E H14D 0.9900 . ?
C15E C16E 1.517(7) . ?
C15E H15C 0.9900 . ?
C15E H15D 0.9900 . ?
C16E C17E 1.516(8) . ?
C16E H16C 0.9900 . ?
C16E H16D 0.9900 . ?
C17E H17D 0.9800 . ?
C17E H17E 0.9800 . ?
C17E H17F 0.9800 . ?
N1F C14F 1.506(8) . ?
N1F C6F 1.513(8) . ?
N1F C10F 1.516(9) . ?
N1F C2F 1.538(9) . ?
C2F C3F 1.479(11) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.495(11) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F C5F 1.508(12) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5F H5FA 0.9800 . ?
C5F H5FB 0.9800 . ?
C5F H5FC 0.9800 . ?
C6F C27V 1.451(16) . ?
C6F C27F 1.674(18) . ?
C6F H6F1 0.9900 . ?
C6F H6F2 0.9900 . ?
C10F C11F 1.507(10) . ?
C10F H10E 0.9900 . ?
C10F H10F 0.9900 . ?
C11F C12F 1.520(10) . ?
C11F H11H 0.9900 . ?
C11F H11I 0.9900 . ?
C12F C13F 1.514(11) . ?
C12F H12H 0.9900 . ?
C12F H12I 0.9900 . ?
C13F H13J 0.9800 . ?
C13F H13K 0.9800 . ?
C13F H13L 0.9800 . ?
C14F C15F 1.520(10) . ?
C14F H14E 0.9900 . ?
C14F H14F 0.9900 . ?
C15F C16F 1.521(10) . ?
C15F H15E 0.9900 . ?
C15F H15F 0.9900 . ?
C16F C17F 1.529(11) . ?
C16F H16E 0.9900 . ?
C16F H16F 0.9900 . ?
C17F H17G 0.9800 . ?
C17F H17H 0.9800 . ?
C17F H17I 0.9800 . ?
O1L C2L 1.246(14) . ?
C2L N3L 1.385(16) . ?
C2L H2L 0.9500 . ?
N3L C5L 1.417(14) . ?
N3L C4L 1.457(14) . ?
C4L H4LA 0.9800 . ?
C4L H4LB 0.9800 . ?
C4L H4LC 0.9800 . ?
C5L H5LA 0.9800 . ?
C5L H5LB 0.9800 . ?
C5L H5LC 0.9800 . ?
O5T H1A 0.9407 . ?
O5T H1 0.9448 . ?
O4T H4TA 0.9500 . ?
O4T H4TB 0.9172 . ?
O3T H3TA 0.9499 . ?
O3T H3TB 0.9500 . ?
C27F C18F 1.54(2) . ?
C27F H27A 0.9900 . ?
C27F H27B 0.9900 . ?
C18F C19F 1.297(19) . ?
C18F H18A 0.9900 . ?
C18F H18B 0.9900 . ?
C19F H19A 0.9800 . ?
C19F H19B 0.9800 . ?
C19F H19C 0.9800 . ?
C27V C20V 1.501(2) . ?
C27V H27C 0.9900 . ?
C27V H27D 0.9900 . ?
C18V C20V 1.307(2) . ?
C18V H18C 0.9800 . ?
C18V H18D 0.9800 . ?
C18V H18E 0.9800 . ?
C20V H20A 0.9900 . ?
C20V H20B 0.9900 . ?
N1P C13P 1.509(12) . ?
N1P C1P 1.517(12) . ?
N1P C5P 1.520(15) . ?
N1P C9P 1.527(15) . ?
C1P C2P 1.516(11) . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C2P C3P 1.596(14) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
C3P C4P 1.459(15) . ?
C3P H3PA 0.9900 . ?
C3P H3PB 0.9900 . ?
C4P H4PA 0.9800 . ?
C4P H4PB 0.9800 . ?
C4P H4PC 0.9800 . ?
C5P C6P 1.475(17) . ?
C5P H5PA 0.9900 . ?
C5P H5PB 0.9900 . ?
C6P C7P 1.516(19) . ?
C6P H6PA 0.9900 . ?
C6P H6PB 0.9900 . ?
C7P C8P 1.605(18) . ?
C7P H7P1 0.9900 . ?
C7P H7P2 0.9900 . ?
C8P H8P1 0.9800 . ?
C8P H8P2 0.9800 . ?
C8P H8P3 0.9800 . ?
C9P C10P 1.57(3) . ?
C9P H9PA 0.9900 . ?
C9P H9PB 0.9900 . ?
C10P C11P 1.50(4) . ?
C10P H10G 0.9900 . ?
C10P H10H 0.9900 . ?
C11P C12P 1.58(4) . ?
C11P H11J 0.9900 . ?
C11P H11K 0.9900 . ?
C12P H12J 0.9800 . ?
C12P H12K 0.9800 . ?
C12P H12Z 0.9800 . ?
C13P C14P 1.496(16) . ?
C13P H13M 0.9900 . ?
C13P H13N 0.9900 . ?
C14P C15P 1.519(17) . ?
C14P H14G 0.9900 . ?
C14P H14H 0.9900 . ?
C15P C16P 1.47(2) . ?
C15P H15G 0.9900 . ?
C15P H15H 0.9900 . ?
C16P H16G 0.9800 . ?
C16P H16H 0.9800 . ?
C16P H16I 0.9800 . ?
N1G C5G 1.51(2) . ?
N1G C1G 1.51(2) . ?
N1G C9G 1.57(2) . ?
N1G C13G 1.67(2) . ?
C1G C2G 1.51(3) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G C3G 1.56(3) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.51(2) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C5G C6G 1.46(5) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G C7G 1.48(5) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C7G C8G 1.42(5) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C9G C10G 1.49(2) . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
C10G C11G 1.37(3) . ?
C10G H10I 0.9900 . ?
C10G H10J 0.9900 . ?
C11G C12G 1.450(2) . ?
C11G H11L 0.9900 . ?
C11G H11M 0.9900 . ?
C12G H12L 0.9800 . ?
C12G H12M 0.9800 . ?
C12G H12N 0.9800 . ?
C13G C14G 1.452(2) . ?
C13G H13O 0.9900 . ?
C13G H13P 0.9900 . ?
C14G C15G 1.453(2) . ?
C14G H14I 0.9900 . ?
C14G H14J 0.9900 . ?
C15G C16G 1.449(2) . ?
C15G H15I 0.9900 . ?
C15G H15J 0.9900 . ?
C16G H16J 0.9800 . ?
C16G H16K 0.9800 . ?
C16G H16L 0.9800 . ?
