#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:00:07 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126454.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_7126454
loop_
_publ_author_name
'Iniesta, Ester'
'Vidal-Ferran, Anton'
_publ_section_title
;
 Supramolecularly regulated copper-bisoxazoline catalysts for the
 efficient insertion of carbenoid species into hydroxyl bonds.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6364
_journal_page_last               6367
_journal_paper_doi               10.1039/d0cc00224k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C52 H48 B F24 N2 Na O7'
_chemical_formula_weight         1302.72
_chemical_name_common            NaBArF.L1
_chemical_name_systematic        EI33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-04 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.5057(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7633(4)
_cell_length_b                   18.5020(6)
_cell_length_c                   24.5224(8)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.35
_cell_volume                     5753.6(3)
_computing_cell_refinement       'Bruker APEX3 v2015.9-0'
_computing_data_collection       'Bruker APEX3 v2015.9-0'
_computing_data_reduction        'Bruker SAINT V8.35A'
_computing_molecular_graphics
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
;
_computing_publication_material  'XCIF, SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT V2014/4 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.154
_diffrn_reflns_theta_min         1.672
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         14080
_refine_ls_number_restraints     1502
_refine_ls_restrained_S_all      5.780
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0680
_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)+(0.0892P)²+5.9577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8629
_reflns_number_total             14080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00224k2.cif
_cod_data_source_block           mo_EI33_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126454--7126456.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7126454
_shelx_shelxl_version_number     2014/7
_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   0.985
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.41013(9) 0.25845(7) 0.50694(5) 0.0339(3) Uani 1 1 d . . . . .
N1 N 0.2902(2) 0.21353(13) 0.57263(10) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.5548(2) 0.34804(16) 0.48888(12) 0.0463(7) Uani 1 1 d . . . . .
O1 O 0.18246(19) 0.24731(12) 0.63530(9) 0.0423(6) Uani 1 1 d . . . . .
O2 O 0.29655(18) 0.35825(11) 0.53854(9) 0.0386(5) Uani 1 1 d D . . . .
O6 O 0.5330(2) 0.28556(16) 0.59021(10) 0.0577(7) Uani 1 1 d D . . . .
O7 O 0.6541(2) 0.43794(14) 0.53066(12) 0.0629(8) Uani 1 1 d . . . . .
C1 C 0.2396(3) 0.14532(17) 0.58813(13) 0.0381(7) Uani 1 1 d . . . . .
C2 C 0.1830(3) 0.16909(18) 0.63759(14) 0.0439(8) Uani 1 1 d . . . . .
H2A H 0.1101 0.1499 0.6344 0.053 Uiso 1 1 calc R U . . .
H2B H 0.2216 0.1519 0.6725 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1621(3) 0.1229(2) 0.54006(16) 0.0521(9) Uani 1 1 d . . . . .
H3A H 0.1266 0.0783 0.5491 0.078 Uiso 1 1 calc R U . . .
H3B H 0.1997 0.1147 0.5079 0.078 Uiso 1 1 calc R U . . .
H3C H 0.1097 0.1612 0.5319 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3209(3) 0.0868(2) 0.60295(18) 0.0562(10) Uani 1 1 d . . . . .
H4A H 0.2858 0.0434 0.6149 0.084 Uiso 1 1 calc R U . . .
H4B H 0.3726 0.1039 0.6327 0.084 Uiso 1 1 calc R U . . .
H4C H 0.3567 0.0752 0.5708 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2514(3) 0.26362(16) 0.59876(12) 0.0350(7) Uani 1 1 d . . . . .
C6 C 0.2723(3) 0.34280(17) 0.59242(14) 0.0435(8) Uani 1 1 d . . . . .
H6A H 0.2093 0.3708 0.5999 0.052 Uiso 1 1 calc R U . . .
H6B H 0.3319 0.3577 0.6194 0.052 Uiso 1 1 calc R U . . .
O3 O 0.2641(5) 0.2801(4) 0.4398(4) 0.0382(10) Uani 0.75 1 d . U P A 1
O4 O 0.4268(3) 0.19412(17) 0.42181(13) 0.0472(7) Uani 0.75 1 d . U P A 1
O5 O 0.5264(5) 0.1550(3) 0.52534(19) 0.0674(15) Uani 0.75 1 d . U P A 1
C7 C 0.1988(4) 0.3593(3) 0.50254(18) 0.0390(10) Uani 0.75 1 d . U P A 1
H7A H 0.1616 0.4056 0.5066 0.047 Uiso 0.75 1 calc R U P A 1
H7B H 0.1525 0.3194 0.5122 0.047 Uiso 0.75 1 calc R U P A 1
C8 C 0.2229(4) 0.3506(3) 0.44399(18) 0.0425(10) Uani 0.75 1 d . U P A 1
H8A H 0.1580 0.3567 0.4182 0.051 Uiso 0.75 1 calc R U P A 1
H8B H 0.2752 0.3871 0.4352 0.051 Uiso 0.75 1 calc R U P A 1
C9 C 0.2785(4) 0.2604(3) 0.38376(18) 0.0468(10) Uani 0.75 1 d . U P A 1
H9A H 0.3235 0.2962 0.3675 0.056 Uiso 0.75 1 calc R U P A 1
H9B H 0.2098 0.2574 0.3607 0.056 Uiso 0.75 1 calc R U P A 1
C10 C 0.3310(6) 0.1883(4) 0.3884(3) 0.0529(16) Uani 0.75 1 d . U P A 1
H10A H 0.2848 0.1530 0.4045 0.063 Uiso 0.75 1 calc R U P A 1
H10B H 0.3435 0.1709 0.3515 0.063 Uiso 0.75 1 calc R U P A 1
C11 C 0.4817(5) 0.1283(3) 0.4303(3) 0.0547(14) Uani 0.75 1 d . U P A 1
H11A H 0.5098 0.1130 0.3961 0.066 Uiso 0.75 1 calc R U P A 1
H11B H 0.4337 0.0901 0.4409 0.066 Uiso 0.75 1 calc R U P A 1
C12 C 0.5700(5) 0.1394(3) 0.4748(3) 0.0653(13) Uani 0.75 1 d . U P A 1
H12A H 0.6142 0.0954 0.4793 0.078 Uiso 0.75 1 calc R U P A 1
H12B H 0.6149 0.1801 0.4653 0.078 Uiso 0.75 1 calc R U P A 1
C13 C 0.5840(5) 0.1584(4) 0.5781(3) 0.0668(13) Uani 0.75 1 d . U P A 1
H13A H 0.6451 0.1251 0.5799 0.080 Uiso 0.75 1 calc R U P A 1
H13B H 0.5385 0.1431 0.6061 0.080 Uiso 0.75 1 calc R U P A 1
C14 C 0.6199(5) 0.2304(4) 0.5890(3) 0.0712(15) Uani 0.75 1 d . U P A 1
H14A H 0.6650 0.2448 0.5605 0.085 Uiso 0.75 1 calc R U P A 1
H14B H 0.6643 0.2312 0.6248 0.085 Uiso 0.75 1 calc R U P A 1
O3' O 0.2798(15) 0.2806(14) 0.4349(14) 0.044(2) Uani 0.25 1 d D U P A 2
O4' O 0.3773(9) 0.1467(6) 0.4454(4) 0.0592(19) Uani 0.25 1 d D U P A 2
O5' O 0.5369(14) 0.1698(8) 0.5111(6) 0.056(2) Uani 0.25 1 d D U P A 2
C7' C 0.2373(13) 0.3814(7) 0.4871(5) 0.051(3) Uani 0.25 1 d D U P A 2
H7'A H 0.2849 0.4069 0.4643 0.061 Uiso 0.25 1 calc R U P A 2
H7'B H 0.1808 0.4153 0.4948 0.061 Uiso 0.25 1 calc R U P A 2
C8' C 0.1895(12) 0.3162(8) 0.4565(6) 0.047(2) Uani 0.25 1 d D U P A 2
H8'A H 0.1563 0.2835 0.4815 0.056 Uiso 0.25 1 calc R U P A 2
H8'B H 0.1358 0.3310 0.4262 0.056 Uiso 0.25 1 calc R U P A 2
C9' C 0.2347(12) 0.2162(8) 0.4044(6) 0.051(2) Uani 0.25 1 d D U P A 2
H9'A H 0.1908 0.2311 0.3704 0.061 Uiso 0.25 1 calc R U P A 2
H9'B H 0.1905 0.1880 0.4273 0.061 Uiso 0.25 1 calc R U P A 2
C10' C 0.3286(19) 0.1717(14) 0.3909(7) 0.053(2) Uani 0.25 1 d D U P A 2
H10D H 0.3055 0.1302 0.3670 0.063 Uiso 0.25 1 calc R U P A 2
H10E H 0.3784 0.2015 0.3724 0.063 Uiso 0.25 1 calc R U P A 2
C11' C 0.4779(14) 0.1082(13) 0.4405(8) 0.061(2) Uani 0.25 1 d D U P A 2
H11D H 0.5258 0.1390 0.4215 0.074 Uiso 0.25 1 calc R U P A 2
H11E H 0.4644 0.0630 0.4193 0.074 Uiso 0.25 1 calc R U P A 2
C12' C 0.5266(15) 0.0916(8) 0.4985(7) 0.067(2) Uani 0.25 1 d D U P A 2
H12D H 0.4781 0.0660 0.5207 0.080 Uiso 0.25 1 calc R U P A 2
H12E H 0.5951 0.0661 0.5001 0.080 Uiso 0.25 1 calc R U P A 2
C13' C 0.6202(10) 0.1902(8) 0.5549(5) 0.042(2) Uani 0.25 1 d D U P A 2
H13D H 0.6639 0.2291 0.5415 0.051 Uiso 0.25 1 calc R U P A 2
H13E H 0.6663 0.1480 0.5644 0.051 Uiso 0.25 1 calc R U P A 2
C14' C 0.5745(11) 0.2161(6) 0.6062(5) 0.047(2) Uani 0.25 1 d D U P A 2
H14D H 0.5182 0.1833 0.6159 0.057 Uiso 0.25 1 calc R U P A 2
H14E H 0.6298 0.2198 0.6377 0.057 Uiso 0.25 1 calc R U P A 2
C15 C 0.5782(4) 0.3536(2) 0.59008(16) 0.0608(11) Uani 1 1 d . . . . .
H15A H 0.6473 0.3527 0.6129 0.073 Uiso 1 1 calc R U . . .
H15B H 0.5324 0.3886 0.6067 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5936(3) 0.3783(2) 0.53301(16) 0.0502(9) Uani 1 1 d . . . . .
C17 C 0.6636(4) 0.4477(2) 0.47337(19) 0.0698(13) Uani 1 1 d . . . . .
H17A H 0.7376 0.4406 0.4660 0.084 Uiso 1 1 calc R U . . .
H17B H 0.6411 0.4970 0.4615 0.084 Uiso 1 1 calc R U . . .
C18 C 0.5915(3) 0.39085(19) 0.44261(15) 0.0483(9) Uani 1 1 d . . . . .
C19 C 0.6506(3) 0.3410(2) 0.40747(16) 0.0560(10) Uani 1 1 d . . . . .
H19A H 0.6696 0.3675 0.3754 0.084 Uiso 1 1 calc R U . . .
H19B H 0.6056 0.2998 0.3952 0.084 Uiso 1 1 calc R U . . .
H19C H 0.7148 0.3233 0.4291 0.084 Uiso 1 1 calc R U . . .
C20 C 0.4967(4) 0.4233(3) 0.40894(19) 0.0757(15) Uani 1 1 d . . . . .
H20A H 0.5200 0.4527 0.3793 0.114 Uiso 1 1 calc R U . . .
H20B H 0.4580 0.4539 0.4325 0.114 Uiso 1 1 calc R U . . .
H20C H 0.4505 0.3846 0.3932 0.114 Uiso 1 1 calc R U . . .
B1A B 0.8706(2) 0.33167(14) 0.24307(11) 0.0175(5) Uani 1 1 d . . . . .
C1A C 0.7461(2) 0.34871(13) 0.24794(10) 0.0193(5) Uani 1 1 d . . . . .
C2A C 0.7091(2) 0.41990(14) 0.25223(11) 0.0219(5) Uani 1 1 d . . . . .
H2AA H 0.7586 0.4585 0.2552 0.026 Uiso 1 1 calc R U . . .
C3A C 0.6027(2) 0.43581(15) 0.25232(12) 0.0274(6) Uani 1 1 d . . . . .
C4A C 0.5282(2) 0.38122(16) 0.24923(13) 0.0313(6) Uani 1 1 d . . . . .
H4AA H 0.4556 0.3918 0.2501 0.038 Uiso 1 1 calc R U . . .
C5A C 0.5625(2) 0.31060(16) 0.24478(13) 0.0316(7) Uani 1 1 d . . . . .
C6A C 0.6684(2) 0.29492(15) 0.24374(11) 0.0260(6) Uani 1 1 d . . . . .
H6AA H 0.6890 0.2460 0.2401 0.031 Uiso 1 1 calc R U . . .
C7A C 0.5712(2) 0.51381(17) 0.25609(14) 0.0398(8) Uani 1 1 d D . . . .
C8A C 0.4840(3) 0.25025(18) 0.24310(15) 0.0479(9) Uani 1 1 d D . . . .
C9A C 0.9085(12) 0.2556(7) 0.2725(6) 0.0188(11) Uani 0.7 1 d D U P B 1
C10A C 0.8564(8) 0.2227(5) 0.3133(5) 0.0228(13) Uani 0.7 1 d D U P B 1
H10C H 0.7947 0.2447 0.3240 0.027 Uiso 0.7 1 calc R U P B 1
C11A C 0.8925(6) 0.1585(4) 0.3384(3) 0.0270(12) Uani 0.7 1 d D U P B 1
C12A C 0.9815(7) 0.1245(5) 0.3241(4) 0.0272(12) Uani 0.7 1 d D U P B 1
H12C H 1.0049 0.0801 0.3407 0.033 Uiso 0.7 1 calc R U P B 1
C13A C 1.0362(7) 0.1569(5) 0.2848(4) 0.0219(10) Uani 0.7 1 d D U P B 1
C14A C 1.0005(10) 0.2216(6) 0.2604(5) 0.0204(13) Uani 0.7 1 d D U P B 1
H14C H 1.0405 0.2436 0.2345 0.025 Uiso 0.7 1 calc R U P B 1
C15A C 0.8308(4) 0.1254(3) 0.3805(2) 0.0386(11) Uani 0.7 1 d D U P B 1
C16A C 1.1321(5) 0.1226(4) 0.2672(3) 0.0274(12) Uani 0.7 1 d D U P B 1
F7A F 0.8293(3) 0.17144(17) 0.42358(11) 0.0571(9) Uani 0.7 1 d D U P B 1
F8A F 0.7312(2) 0.11388(16) 0.36207(11) 0.0425(7) Uani 0.7 1 d D U P B 1
F9A F 0.8707(6) 0.0638(3) 0.4018(3) 0.0636(17) Uani 0.7 1 d D U P B 1
F10A F 1.1763(6) 0.0730(4) 0.3034(2) 0.0418(13) Uani 0.7 1 d . U P B 1
F11A F 1.1131(7) 0.0872(4) 0.2190(2) 0.0431(14) Uani 0.7 1 d . U P B 1
F12A F 1.2079(8) 0.1703(5) 0.2605(5) 0.0359(16) Uani 0.7 1 d . U P B 1
C9" C 0.916(3) 0.2533(18) 0.2696(16) 0.020(2) Uani 0.3 1 d D U P B 2
C10" C 0.874(2) 0.2210(13) 0.3138(12) 0.024(2) Uani 0.3 1 d D U P B 2
H10" H 0.8159 0.2435 0.3281 0.029 Uiso 0.3 1 calc R U P B 2
C11" C 0.9141(15) 0.1568(11) 0.3374(8) 0.0289(19) Uani 0.3 1 d D U P B 2
C12" C 1.0016(17) 0.1246(11) 0.3198(10) 0.026(2) Uani 0.3 1 d D U P B 2
H12" H 1.0290 0.0808 0.3359 0.031 Uiso 0.3 1 calc R U P B 2
C13" C 1.0487(18) 0.1575(12) 0.2779(10) 0.0214(18) Uani 0.3 1 d D U P B 2
C14" C 1.006(2) 0.2206(14) 0.2537(13) 0.019(2) Uani 0.3 1 d D U P B 2
H14" H 1.0403 0.2423 0.2252 0.023 Uiso 0.3 1 calc R U P B 2
C15" C 0.8711(8) 0.1298(6) 0.3880(4) 0.047(2) Uani 0.3 1 d D U P B 2
C16" C 1.1406(11) 0.1240(9) 0.2555(6) 0.025(2) Uani 0.3 1 d D U P B 2
F7A" F 0.7736(7) 0.1519(6) 0.3924(5) 0.094(3) Uani 0.3 1 d D U P B 2
F8A" F 0.8676(12) 0.0572(5) 0.3869(6) 0.048(3) Uani 0.3 1 d D U P B 2
F9A" F 0.9297(8) 0.1480(5) 0.4350(3) 0.083(2) Uani 0.3 1 d D U P B 2
F10" F 1.1771(16) 0.0680(9) 0.2864(4) 0.035(2) Uani 0.3 1 d D U P B 2
F11" F 1.1156(16) 0.0991(10) 0.2045(5) 0.034(3) Uani 0.3 1 d D U P B 2
F12" F 1.2206(19) 0.1702(12) 0.2530(10) 0.033(3) Uani 0.3 1 d D U P B 2
C17A C 0.88052(19) 0.33158(13) 0.17693(10) 0.0182(5) Uani 1 1 d . . . . .
C18A C 0.8916(2) 0.26915(14) 0.14576(11) 0.0233(5) Uani 1 1 d . . . . .
H18A H 0.8967 0.2236 0.1638 0.028 Uiso 1 1 calc R U . . .
C19A C 0.8954(2) 0.27169(15) 0.08944(11) 0.0294(6) Uani 1 1 d . . . . .
C20A C 0.8845(2) 0.33586(15) 0.06098(11) 0.0294(6) Uani 1 1 d . . . . .
H20D H 0.8868 0.3373 0.0224 0.035 Uiso 1 1 calc R U . . .
C21A C 0.8697(2) 0.39865(14) 0.09048(10) 0.0231(5) Uani 1 1 d . . . . .
C22A C 0.8689(2) 0.39663(13) 0.14708(10) 0.0194(5) Uani 1 1 d . . . . .
H22A H 0.8602 0.4405 0.1662 0.023 Uiso 1 1 calc R U . . .
C23A C 0.9116(3) 0.20280(17) 0.05912(12) 0.0410(8) Uani 1 1 d D . . . .
C24A C 0.8539(2) 0.46857(15) 0.06030(10) 0.0284(6) Uani 1 1 d D . . . .
C25A C 0.9473(2) 0.39199(12) 0.27610(10) 0.0173(5) Uani 1 1 d . . . . .
C26A C 1.0378(2) 0.42133(13) 0.25745(10) 0.0196(5) Uani 1 1 d . . . . .
H26A H 1.0530 0.4101 0.2214 0.024 Uiso 1 1 calc R U . . .
C27A C 1.1061(2) 0.46618(14) 0.28985(11) 0.0224(5) Uani 1 1 d . . . . .
C28A C 1.0874(2) 0.48446(13) 0.34264(11) 0.0217(5) Uani 1 1 d . . . . .
H28A H 1.1339 0.5155 0.3648 0.026 Uiso 1 1 calc R U . . .
C29A C 0.9984(2) 0.45589(13) 0.36201(10) 0.0194(5) Uani 1 1 d . . . . .
C30A C 0.9307(2) 0.41093(13) 0.32960(10) 0.0185(5) Uani 1 1 d . . . . .
H30A H 0.8706 0.3922 0.3443 0.022 Uiso 1 1 calc R U . . .
C31A C 1.2063(2) 0.49182(17) 0.26995(12) 0.0375(7) Uani 1 1 d D . . . .
C32A C 0.9738(2) 0.47274(14) 0.41884(11) 0.0268(6) Uani 1 1 d . . . . .
F1A F 0.5714(5) 0.5455(4) 0.2076(2) 0.0685(19) Uani 0.6 1 d D U P C 1
F2A F 0.6374(3) 0.5516(3) 0.2912(2) 0.0609(15) Uani 0.6 1 d D U P C 1
F3A F 0.4778(4) 0.5229(3) 0.2738(2) 0.0572(14) Uani 0.6 1 d D U P C 1
F4A F 0.3969(3) 0.2642(2) 0.20718(19) 0.0607(11) Uani 0.6 1 d D U P D 1
F5A F 0.4572(5) 0.2331(3) 0.28938(18) 0.0725(18) Uani 0.6 1 d D U P D 1
F6A F 0.5214(4) 0.1879(2) 0.2215(2) 0.0542(14) Uani 0.6 1 d D U P D 1
F1' F 0.4650(5) 0.5192(6) 0.2445(4) 0.070(3) Uani 0.4 1 d D U P C 2
F2' F 0.6076(6) 0.5570(5) 0.2205(3) 0.061(3) Uani 0.4 1 d D U P C 2
F3' F 0.5977(7) 0.5410(6) 0.3052(3) 0.088(3) Uani 0.4 1 d D U P C 2
F4' F 0.3863(4) 0.2731(3) 0.2507(4) 0.082(2) Uani 0.4 1 d D U P D 2
F5' F 0.5058(6) 0.2099(5) 0.2914(3) 0.074(3) Uani 0.4 1 d D U P D 2
F6' F 0.4855(7) 0.2041(5) 0.2050(3) 0.082(3) Uani 0.4 1 d D U P D 2
F13A F 0.8251(5) 0.1694(5) 0.0431(4) 0.057(2) Uani 0.4 1 d D U P E 1
F14A F 0.9770(7) 0.1570(6) 0.0889(4) 0.054(3) Uani 0.4 1 d D U P E 1
F15A F 0.9628(6) 0.2161(4) 0.0136(3) 0.0456(17) Uani 0.4 1 d D U P E 1
F13' F 0.8330(5) 0.1541(4) 0.0677(4) 0.045(2) Uani 0.35 1 d D U P E 2
F14' F 0.9078(9) 0.2103(5) 0.0058(2) 0.061(2) Uani 0.35 1 d D U P E 2
F15' F 0.9996(5) 0.1675(6) 0.0777(5) 0.039(2) Uani 0.35 1 d D U P E 2
F13" F 0.8325(9) 0.1999(5) 0.0101(4) 0.0401(19) Uani 0.25 1 d . U P E 3
F14" F 0.8696(12) 0.1440(6) 0.0849(5) 0.055(3) Uani 0.25 1 d . U P E 3
F15" F 0.9970(10) 0.1900(7) 0.0469(7) 0.067(3) Uani 0.25 1 d . U P E 3
F16A F 0.7702(3) 0.50518(19) 0.07849(15) 0.0477(10) Uani 0.55 1 d D U P F 1
F17A F 0.8229(4) 0.4580(3) 0.00759(15) 0.0469(13) Uani 0.55 1 d D U P F 1
F18A F 0.9324(3) 0.50994(19) 0.06727(18) 0.0475(10) Uani 0.55 1 d D U P F 1
F16' F 0.8486(5) 0.5277(2) 0.09126(15) 0.0496(12) Uani 0.45 1 d D U P F 2
F17' F 0.7765(4) 0.4698(3) 0.0211(2) 0.0529(17) Uani 0.45 1 d D U P F 2
F18' F 0.9418(3) 0.4868(3) 0.0329(2) 0.0540(13) Uani 0.45 1 d D U P F 2
F19A F 1.2129(10) 0.4846(5) 0.2169(2) 0.048(2) Uani 0.5 1 d D U P G 1
F20A F 1.2907(6) 0.4628(4) 0.2977(3) 0.071(2) Uani 0.5 1 d D U P G 1
F21A F 1.2167(3) 0.5664(2) 0.27901(18) 0.0401(8) Uani 0.5 1 d D U P G 1
F19' F 1.2476(3) 0.5502(2) 0.29252(18) 0.0401(8) Uani 0.5 1 d D U P G 2
F20' F 1.2815(5) 0.4394(3) 0.2785(3) 0.0561(18) Uani 0.5 1 d D U P G 2
F21' F 1.1930(10) 0.5003(6) 0.2152(2) 0.044(2) Uani 0.5 1 d D U P G 2
F22A F 1.05156(16) 0.50766(10) 0.44895(7) 0.0417(5) Uani 1 1 d . U . . .
F23A F 0.88793(16) 0.51395(11) 0.41872(7) 0.0470(5) Uani 1 1 d . U . . .
F24A F 0.95436(16) 0.41305(9) 0.44691(6) 0.0383(4) Uani 1 1 d . U . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O5' Na1 O3' 126.8(5) . . ?
O3 Na1 O5 132.5(2) . . ?
O3 Na1 O4 68.05(15) . . ?
O5 Na1 O4 70.33(14) . . ?
O5' Na1 O6 74.4(4) . . ?
O3' Na1 O6 157.3(5) . . ?
O3 Na1 O6 155.36(16) . . ?
O5 Na1 O6 72.00(14) . . ?
O4 Na1 O6 134.15(12) . . ?
O5' Na1 N1 102.4(4) . . ?
O3' Na1 N1 96.4(7) . . ?
O3 Na1 N1 90.7(2) . . ?
O5 Na1 N1 91.39(15) . . ?
O4 Na1 N1 120.81(11) . . ?
O6 Na1 N1 84.98(9) . . ?
O5' Na1 O2 159.2(4) . . ?
O3' Na1 O2 73.6(4) . . ?
O3 Na1 O2 69.92(14) . . ?
O5 Na1 O2 151.47(13) . . ?
O4 Na1 O2 136.94(11) . . ?
O6 Na1 O2 86.03(10) . . ?
N1 Na1 O2 68.19(8) . . ?
O5' Na1 N2 87.2(4) . . ?
O3' Na1 N2 102.9(7) . . ?
O3 Na1 N2 107.2(2) . . ?
O5 Na1 N2 96.01(16) . . ?
O4 Na1 N2 91.91(11) . . ?
O6 Na1 N2 67.05(9) . . ?
N1 Na1 N2 146.95(10) . . ?
O2 Na1 N2 91.73(9) . . ?
O5' Na1 O4' 61.2(4) . . ?
O3' Na1 O4' 68.8(5) . . ?
O6 Na1 O4' 133.9(3) . . ?
N1 Na1 O4' 92.3(3) . . ?
O2 Na1 O4' 135.2(3) . . ?
N2 Na1 O4' 119.5(3) . . ?
O5' Na1 C13' 27.2(3) . . ?
O3' Na1 C13' 151.9(4) . . ?
O6 Na1 C13' 47.6(3) . . ?
N1 Na1 C13' 100.9(2) . . ?
O2 Na1 C13' 133.6(3) . . ?
N2 Na1 C13' 73.6(3) . . ?
O4' Na1 C13' 88.4(4) . . ?
O5' Na1 C14' 51.7(4) . . ?
O3' Na1 C14' 174.9(7) . . ?
O6 Na1 C14' 26.4(2) . . ?
N1 Na1 C14' 79.6(2) . . ?
O2 Na1 C14' 107.6(2) . . ?
N2 Na1 C14' 82.1(3) . . ?
O4' Na1 C14' 107.9(3) . . ?
C13' Na1 C14' 28.39(18) . . ?
C5 N1 C1 106.7(2) . . ?
C5 N1 Na1 112.9(2) . . ?
C1 N1 Na1 140.02(19) . . ?
C16 N2 C18 106.7(3) . . ?
C16 N2 Na1 110.9(2) . . ?
C18 N2 Na1 140.0(2) . . ?
C5 O1 C2 104.3(2) . . ?
C6 O2 C7 107.9(3) . . ?
C6 O2 C7' 135.8(8) . . ?
C6 O2 Na1 109.39(18) . . ?
C7 O2 Na1 108.0(2) . . ?
C7' O2 Na1 102.0(6) . . ?
C15 O6 C14' 132.6(7) . . ?
C15 O6 C14 107.9(4) . . ?
C15 O6 Na1 114.0(2) . . ?
C14' O6 Na1 102.9(6) . . ?
C14 O6 Na1 104.1(3) . . ?
C16 O7 C17 104.9(3) . . ?
N1 C1 C3 107.4(3) . . ?
N1 C1 C4 111.2(3) . . ?
C3 C1 C4 111.2(3) . . ?
N1 C1 C2 102.4(2) . . ?
C3 C1 C2 111.6(3) . . ?
C4 C1 C2 112.6(3) . . ?
O1 C2 C1 104.8(2) . . ?
N1 C5 O1 119.5(3) . . ?
N1 C5 C6 125.5(3) . . ?
O1 C5 C6 114.9(3) . . ?
O2 C6 C5 110.7(2) . . ?
C8 O3 C9 112.8(8) . . ?
C8 O3 Na1 112.0(4) . . ?
C9 O3 Na1 116.0(4) . . ?
C10 O4 C11 114.0(5) . . ?
C10 O4 Na1 112.6(3) . . ?
C11 O4 Na1 112.8(3) . . ?
C13 O5 C12 125.6(6) . . ?
C13 O5 Na1 112.2(4) . . ?
C12 O5 Na1 106.5(4) . . ?
O2 C7 C8 108.9(4) . . ?
O3 C8 C7 106.5(5) . . ?
O3 C9 C10 104.8(6) . . ?
O4 C10 C9 109.3(6) . . ?
O4 C11 C12 108.1(5) . . ?
O5 C12 C11 108.9(5) . . ?
O5 C13 C14 109.6(5) . . ?
C13 C14 O6 114.5(5) . . ?
C8' O3' C9' 105.3(13) . . ?
C8' O3' Na1 109.0(17) . . ?
C9' O3' Na1 116.4(19) . . ?
C10' O4' C11' 110.8(11) . . ?
C10' O4' Na1 107.7(12) . . ?
C11' O4' Na1 110.5(12) . . ?
C13' O5' C12' 116.2(15) . . ?
C13' O5' Na1 107.2(10) . . ?
C12' O5' Na1 129.9(12) . . ?
O2 C7' C8' 109.6(10) . . ?
O3' C8' C7' 104.3(13) . . ?
O3' C9' C10' 105.9(16) . . ?
O4' C10' C9' 103.5(13) . . ?
O4' C11' C12' 106.7(14) . . ?
O5' C12' C11' 90.8(15) . . ?
O5' C13' C14' 111.8(12) . . ?
O5' C13' Na1 45.6(8) . . ?
C14' C13' Na1 77.7(7) . . ?
O6 C14' C13' 102.9(9) . . ?
O6 C14' Na1 50.7(5) . . ?
C13' C14' Na1 73.9(7) . . ?
O6 C15 C16 112.1(3) . . ?
N2 C16 O7 119.5(3) . . ?
N2 C16 C15 125.5(3) . . ?
O7 C16 C15 115.0(3) . . ?
O7 C17 C18 106.4(3) . . ?
N2 C18 C20 108.9(3) . . ?
N2 C18 C19 109.0(3) . . ?
C20 C18 C19 110.5(3) . . ?
N2 C18 C17 102.2(3) . . ?
C20 C18 C17 113.2(4) . . ?
C19 C18 C17 112.7(3) . . ?
C9A B1A C25A 103.8(8) . . ?
C9A B1A C1A 112.0(5) . . ?
C25A B1A C1A 111.32(19) . . ?
C9A B1A C17A 112.6(5) . . ?
C25A B1A C17A 112.4(2) . . ?
C1A B1A C17A 104.8(2) . . ?
C25A B1A C9" 103.7(19) . . ?
C1A B1A C9" 116.0(10) . . ?
C17A B1A C9" 108.8(13) . . ?
C6A C1A C2A 115.4(2) . . ?
C6A C1A B1A 122.9(2) . . ?
C2A C1A B1A 121.5(2) . . ?
C3A C2A C1A 122.3(2) . . ?
C4A C3A C2A 120.7(3) . . ?
C4A C3A C7A 121.1(3) . . ?
C2A C3A C7A 118.1(2) . . ?
C3A C4A C5A 118.1(3) . . ?
C6A C5A C4A 121.1(3) . . ?
C6A C5A C8A 119.6(3) . . ?
C4A C5A C8A 119.3(3) . . ?
C5A C6A C1A 122.3(3) . . ?
F2' C7A F3' 107.7(6) . . ?
F3A C7A F1A 109.3(4) . . ?
F3A C7A F2A 104.5(4) . . ?
F1A C7A F2A 106.3(4) . . ?
F2' C7A F1' 103.7(5) . . ?
F3' C7A F1' 108.2(5) . . ?
F2' C7A C3A 115.3(5) . . ?
F3' C7A C3A 112.4(5) . . ?
F3A C7A C3A 113.5(3) . . ?
F1A C7A C3A 110.0(4) . . ?
F2A C7A C3A 112.9(3) . . ?
F1' C7A C3A 109.0(5) . . ?
F6' C8A F4' 113.8(5) . . ?
F5A C8A F4A 110.1(4) . . ?
F5A C8A F6A 106.0(4) . . ?
F4A C8A F6A 101.7(4) . . ?
F6' C8A F5' 104.3(6) . . ?
F4' C8A F5' 98.6(5) . . ?
F5A C8A C5A 114.3(4) . . ?
F6' C8A C5A 117.2(5) . . ?
F4' C8A C5A 112.8(4) . . ?
F4A C8A C5A 111.8(3) . . ?
F6A C8A C5A 112.1(3) . . ?
F5' C8A C5A 107.8(4) . . ?
C14A C9A C10A 115.8(3) . . ?
C14A C9A B1A 120.7(5) . . ?
C10A C9A B1A 123.4(4) . . ?
C11A C10A C9A 121.8(4) . . ?
C12A C11A C10A 121.1(3) . . ?
C12A C11A C15A 120.2(4) . . ?
C10A C11A C15A 118.7(4) . . ?
C11A C12A C13A 118.2(3) . . ?
C12A C13A C14A 120.3(4) . . ?
C12A C13A C16A 120.8(3) . . ?
C14A C13A C16A 118.9(4) . . ?
C13A C14A C9A 122.6(4) . . ?
F8A C15A F9A 107.9(5) . . ?
F8A C15A F7A 105.7(4) . . ?
F9A C15A F7A 105.6(4) . . ?
F8A C15A C11A 113.1(5) . . ?
F9A C15A C11A 114.4(5) . . ?
F7A C15A C11A 109.6(5) . . ?
F12A C16A F11A 106.0(5) . . ?
F12A C16A F10A 105.9(5) . . ?
F11A C16A F10A 105.3(5) . . ?
F12A C16A C13A 112.8(7) . . ?
F11A C16A C13A 113.0(7) . . ?
F10A C16A C13A 113.2(5) . . ?
C14" C9" C10" 115.9(5) . . ?
C14" C9" B1A 122.1(9) . . ?
C10" C9" B1A 121.5(9) . . ?
C11" C10" C9" 121.9(6) . . ?
C12" C11" C10" 120.8(5) . . ?
C12" C11" C15" 120.1(6) . . ?
C10" C11" C15" 118.5(6) . . ?
C11" C12" C13" 118.5(5) . . ?
C12" C13" C14" 120.3(5) . . ?
C12" C13" C16" 121.1(6) . . ?
C14" C13" C16" 118.5(6) . . ?
C13" C14" C9" 122.5(5) . . ?
F7A" C15" F8A" 106.3(9) . . ?
F7A" C15" F9A" 106.8(8) . . ?
F8A" C15" F9A" 106.3(8) . . ?
F7A" C15" C11" 113.6(9) . . ?
F8A" C15" C11" 109.4(12) . . ?
F9A" C15" C11" 114.0(13) . . ?
F10" C16" F11" 107.1(9) . . ?
F10" C16" F12" 107.6(10) . . ?
F11" C16" F12" 106.3(9) . . ?
F10" C16" C13" 110.7(10) . . ?
F11" C16" C13" 112.0(16) . . ?
F12" C16" C13" 112.8(17) . . ?
C18A C17A C22A 115.6(2) . . ?
C18A C17A B1A 124.3(2) . . ?
C22A C17A B1A 119.8(2) . . ?
C19A C18A C17A 122.1(2) . . ?
C20A C19A C18A 121.4(2) . . ?
C20A C19A C23A 119.5(3) . . ?
C18A C19A C23A 119.1(3) . . ?
C19A C20A C21A 117.9(2) . . ?
C22A C21A C20A 120.9(2) . . ?
C22A C21A C24A 120.2(2) . . ?
C20A C21A C24A 119.0(2) . . ?
C21A C22A C17A 122.0(2) . . ?
F14' C23A F15' 109.0(6) . . ?
F13A C23A F14A 108.8(6) . . ?
F13A C23A F15A 107.9(5) . . ?
F14A C23A F15A 103.2(5) . . ?
F14' C23A F13' 106.0(5) . . ?
F15' C23A F13' 103.1(5) . . ?
F15" C23A F14" 111.8(9) . . ?
F15" C23A F13" 110.4(8) . . ?
F14" C23A F13" 94.5(7) . . ?
F15" C23A C19A 118.4(6) . . ?
F13A C23A C19A 113.5(4) . . ?
F14' C23A C19A 114.4(4) . . ?
F15' C23A C19A 113.8(6) . . ?
F14A C23A C19A 112.2(5) . . ?
F15A C23A C19A 110.7(4) . . ?
F13' C23A C19A 109.6(4) . . ?
F14" C23A C19A 110.8(5) . . ?
F13" C23A C19A 108.3(4) . . ?
F18A C24A F17A 111.6(3) . . ?
F17' C24A F16' 108.8(4) . . ?
F18A C24A F16A 106.9(3) . . ?
F17A C24A F16A 103.4(3) . . ?
F17' C24A F18' 102.9(4) . . ?
F16' C24A F18' 99.7(4) . . ?
F18A C24A C21A 113.5(3) . . ?
F17' C24A C21A 115.5(4) . . ?
F17A C24A C21A 111.4(3) . . ?
F16' C24A C21A 116.1(3) . . ?
F16A C24A C21A 109.3(2) . . ?
F18' C24A C21A 111.8(3) . . ?
C30A C25A C26A 115.4(2) . . ?
C30A C25A B1A 119.3(2) . . ?
C26A C25A B1A 124.9(2) . . ?
C27A C26A C25A 122.2(2) . . ?
C28A C27A C26A 121.2(2) . . ?
C28A C27A C31A 118.1(2) . . ?
C26A C27A C31A 120.5(2) . . ?
C27A C28A C29A 117.5(2) . . ?
C30A C29A C28A 121.0(2) . . ?
C30A C29A C32A 118.5(2) . . ?
C28A C29A C32A 120.5(2) . . ?
C29A C30A C25A 122.6(2) . . ?
F19A C31A F20A 109.1(6) . . ?
F19' C31A F21' 109.2(6) . . ?
F19' C31A F20' 106.3(4) . . ?
F21' C31A F20' 104.1(5) . . ?
F19A C31A F21A 103.9(5) . . ?
F20A C31A F21A 105.2(4) . . ?
F19' C31A C27A 116.5(3) . . ?
F19A C31A C27A 116.2(6) . . ?
F20A C31A C27A 112.3(5) . . ?
F21' C31A C27A 110.3(6) . . ?
F20' C31A C27A 109.7(4) . . ?
F21A C31A C27A 109.2(3) . . ?
F22A C32A F23A 106.5(2) . . ?
F22A C32A F24A 106.5(2) . . ?
F23A C32A F24A 105.8(2) . . ?
F22A C32A C29A 113.3(2) . . ?
F23A C32A C29A 112.1(2) . . ?
F24A C32A C29A 112.2(2) . . ?
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
Na1 O5' 2.298(19) . ?
Na1 O3' 2.32(3) . ?
Na1 O3 2.376(10) . ?
Na1 O5 2.433(6) . ?
Na1 O4 2.433(3) . ?
Na1 O6 2.481(3) . ?
Na1 N1 2.488(3) . ?
Na1 O2 2.523(2) . ?
Na1 N2 2.557(3) . ?
Na1 O4' 2.566(11) . ?
Na1 C13' 3.074(13) . ?
Na1 C14' 3.127(13) . ?
N1 C5 1.259(4) . ?
N1 C1 1.487(4) . ?
N2 C16 1.268(5) . ?
N2 C18 1.502(4) . ?
O1 C5 1.359(4) . ?
O1 C2 1.448(4) . ?
O2 C6 1.420(4) . ?
O2 C7 1.445(5) . ?
O2 C7' 1.460(9) . ?
O6 C15 1.384(5) . ?
O6 C14' 1.427(9) . ?
O6 C14 1.511(8) . ?
O7 C16 1.353(4) . ?
O7 C17 1.435(5) . ?
C1 C3 1.508(5) . ?
C1 C4 1.515(5) . ?
C1 C2 1.544(5) . ?
C5 C6 1.500(4) . ?
O3 C8 1.415(9) . ?
O3 C9 1.454(9) . ?
O4 C10 1.397(9) . ?
O4 C11 1.409(6) . ?
O5 C13 1.415(7) . ?
O5 C12 1.443(7) . ?
C7 C8 1.511(6) . ?
C9 C10 1.491(8) . ?
C11 C12 1.493(9) . ?
C13 C14 1.424(9) . ?
O3' C8' 1.476(10) . ?
O3' C9' 1.486(10) . ?
O4' C10' 1.482(10) . ?
O4' C11' 1.484(10) . ?
O5' C13' 1.472(10) . ?
O5' C12' 1.484(10) . ?
C7' C8' 1.513(10) . ?
C9' C10' 1.522(10) . ?
C11' C12' 1.519(10) . ?
C13' C14' 1.521(9) . ?
C15 C16 1.506(5) . ?
C17 C18 1.538(6) . ?
C18 C20 1.511(6) . ?
C18 C19 1.520(5) . ?
B1A C9A 1.630(6) . ?
B1A C25A 1.637(4) . ?
B1A C1A 1.638(4) . ?
B1A C17A 1.641(3) . ?
B1A C9" 1.668(13) . ?
C1A C6A 1.401(4) . ?
C1A C2A 1.407(3) . ?
C2A C3A 1.390(4) . ?
C3A C4A 1.384(4) . ?
C3A C7A 1.504(4) . ?
C4A C5A 1.386(4) . ?
C5A C6A 1.386(4) . ?
C5A C8A 1.497(4) . ?
C7A F2' 1.308(7) . ?
C7A F3' 1.313(7) . ?
C7A F3A 1.325(5) . ?
C7A F1A 1.326(5) . ?
C7A F2A 1.334(6) . ?
C7A F1' 1.357(6) . ?
C8A F5A 1.263(5) . ?
C8A F6' 1.267(6) . ?
C8A F4' 1.351(6) . ?
C8A F4A 1.363(4) . ?
C8A F6A 1.378(5) . ?
C8A F5' 1.401(7) . ?
C9A C14A 1.393(5) . ?
C9A C10A 1.400(5) . ?
C10A C11A 1.393(4) . ?
C11A C12A 1.379(5) . ?
C11A C15A 1.497(5) . ?
C12A C13A 1.389(5) . ?
C13A C14A 1.391(4) . ?
C13A C16A 1.486(5) . ?
C15A F8A 1.317(6) . ?
C15A F9A 1.331(6) . ?
C15A F7A 1.359(5) . ?
C16A F12A 1.333(6) . ?
C16A F11A 1.348(7) . ?
C16A F10A 1.356(7) . ?
C9" C14" 1.392(6) . ?
C9" C10" 1.400(6) . ?
C10" C11" 1.394(5) . ?
C11" C12" 1.378(6) . ?
C11" C15" 1.498(6) . ?
C12" C13" 1.388(6) . ?
C13" C14" 1.391(5) . ?
C13" C16" 1.486(6) . ?
C15" F7A" 1.327(8) . ?
C15" F8A" 1.343(9) . ?
C15" F9A" 1.344(9) . ?
C16" F10" 1.335(10) . ?
C16" F11" 1.338(9) . ?
C16" F12" 1.338(9) . ?
C17A C18A 1.401(3) . ?
C17A C22A 1.408(3) . ?
C18A C19A 1.388(4) . ?
C19A C20A 1.376(4) . ?
C19A C23A 1.502(4) . ?
C20A C21A 1.392(4) . ?
C21A C22A 1.390(3) . ?
C21A C24A 1.493(4) . ?
C23A F15" 1.188(12) . ?
C23A F13A 1.287(6) . ?
C23A F14' 1.310(6) . ?
C23A F15' 1.334(7) . ?
C23A F14A 1.345(7) . ?
C23A F15A 1.378(6) . ?
C23A F13' 1.383(7) . ?
C23A F14" 1.395(12) . ?
C23A F13" 1.481(9) . ?
C24A F18A 1.257(4) . ?
C24A F17' 1.298(5) . ?
C24A F17A 1.322(4) . ?
C24A F16' 1.337(4) . ?
C24A F16A 1.381(4) . ?
C24A F18' 1.412(5) . ?
C25A C30A 1.397(3) . ?
C25A C26A 1.399(3) . ?
C26A C27A 1.387(4) . ?
C27A C28A 1.385(4) . ?
C27A C31A 1.497(4) . ?
C28A C29A 1.385(4) . ?
C29A C30A 1.384(4) . ?
C29A C32A 1.496(3) . ?
C31A F19' 1.297(5) . ?
C31A F19A 1.320(7) . ?
C31A F20A 1.321(6) . ?
C31A F21' 1.343(7) . ?
C31A F20' 1.362(6) . ?
C31A F21A 1.402(5) . ?
C32A F22A 1.334(3) . ?
C32A F23A 1.335(3) . ?
C32A F24A 1.339(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C3 106.1(3) . . . . ?
Na1 N1 C1 C3 -66.3(4) . . . . ?
C5 N1 C1 C4 -132.0(3) . . . . ?
Na1 N1 C1 C4 55.6(4) . . . . ?
C5 N1 C1 C2 -11.6(4) . . . . ?
Na1 N1 C1 C2 176.0(3) . . . . ?
C5 O1 C2 C1 -13.0(3) . . . . ?
N1 C1 C2 O1 14.9(3) . . . . ?
C3 C1 C2 O1 -99.6(3) . . . . ?
C4 C1 C2 O1 134.5(3) . . . . ?
C1 N1 C5 O1 3.8(4) . . . . ?
Na1 N1 C5 O1 178.5(2) . . . . ?
C1 N1 C5 C6 -174.5(3) . . . . ?
Na1 N1 C5 C6 0.2(4) . . . . ?
C2 O1 C5 N1 6.4(4) . . . . ?
C2 O1 C5 C6 -175.1(3) . . . . ?
C7 O2 C6 C5 78.1(4) . . . . ?
C7' O2 C6 C5 93.7(8) . . . . ?
Na1 O2 C6 C5 -39.1(3) . . . . ?
N1 C5 C6 O2 28.3(5) . . . . ?
O1 C5 C6 O2 -150.1(3) . . . . ?
C6 O2 C7 C8 -161.3(3) . . . . ?
Na1 O2 C7 C8 -43.2(4) . . . . ?
C9 O3 C8 C7 172.6(5) . . . . ?
Na1 O3 C8 C7 -54.4(6) . . . . ?
O2 C7 C8 O3 66.5(6) . . . . ?
C8 O3 C9 C10 174.9(6) . . . . ?
Na1 O3 C9 C10 43.9(7) . . . . ?
C11 O4 C10 C9 178.3(5) . . . . ?
Na1 O4 C10 C9 48.1(6) . . . . ?
O3 C9 C10 O4 -59.6(6) . . . . ?
C10 O4 C11 C12 -168.8(5) . . . . ?
Na1 O4 C11 C12 -38.8(6) . . . . ?
C13 O5 C12 C11 170.3(6) . . . . ?
Na1 O5 C12 C11 -55.5(5) . . . . ?
O4 C11 C12 O5 65.0(7) . . . . ?
C12 O5 C13 C14 90.4(8) . . . . ?
Na1 O5 C13 C14 -41.7(7) . . . . ?
O5 C13 C14 O6 62.4(8) . . . . ?
C15 O6 C14 C13 -168.2(5) . . . . ?
Na1 O6 C14 C13 -46.8(6) . . . . ?
C6 O2 C7' C8' -85.0(14) . . . . ?
Na1 O2 C7' C8' 50.0(13) . . . . ?
C9' O3' C8' C7' -179.8(19) . . . . ?
Na1 O3' C8' C7' 54.6(18) . . . . ?
O2 C7' C8' O3' -74(2) . . . . ?
C8' O3' C9' C10' -170(2) . . . . ?
Na1 O3' C9' C10' -49.0(19) . . . . ?
C11' O4' C10' C9' -174.1(17) . . . . ?
Na1 O4' C10' C9' -53(2) . . . . ?
O3' C9' C10' O4' 67(3) . . . . ?
C10' O4' C11' C12' 174.6(18) . . . . ?
Na1 O4' C11' C12' 55.3(18) . . . . ?
C13' O5' C12' C11' -154.7(14) . . . . ?
Na1 O5' C12' C11' 58.0(16) . . . . ?
O4' C11' C12' O5' -63.2(19) . . . . ?
C12' O5' C13' C14' -109.8(16) . . . . ?
Na1 O5' C13' C14' 44.5(12) . . . . ?
C12' O5' C13' Na1 -154.3(18) . . . . ?
C15 O6 C14' C13' -84.8(11) . . . . ?
Na1 O6 C14' C13' 56.3(10) . . . . ?
C15 O6 C14' Na1 -141.1(6) . . . . ?
O5' C13' C14' O6 -72.8(14) . . . . ?
Na1 C13' C14' O6 -42.0(8) . . . . ?
O5' C13' C14' Na1 -30.8(10) . . . . ?
C14' O6 C15 C16 106.1(7) . . . . ?
C14 O6 C15 C16 83.3(5) . . . . ?
Na1 O6 C15 C16 -31.8(4) . . . . ?
C18 N2 C16 O7 0.5(5) . . . . ?
Na1 N2 C16 O7 -165.7(3) . . . . ?
C18 N2 C16 C15 -179.7(4) . . . . ?
Na1 N2 C16 C15 14.1(5) . . . . ?
C17 O7 C16 N2 -4.2(5) . . . . ?
C17 O7 C16 C15 176.0(4) . . . . ?
O6 C15 C16 N2 11.5(6) . . . . ?
O6 C15 C16 O7 -168.6(4) . . . . ?
C16 O7 C17 C18 5.7(4) . . . . ?
C16 N2 C18 C20 -116.8(4) . . . . ?
Na1 N2 C18 C20 43.0(5) . . . . ?
C16 N2 C18 C19 122.6(4) . . . . ?
Na1 N2 C18 C19 -77.6(4) . . . . ?
C16 N2 C18 C17 3.1(4) . . . . ?
Na1 N2 C18 C17 162.9(3) . . . . ?
O7 C17 C18 N2 -5.4(4) . . . . ?
O7 C17 C18 C20 111.5(4) . . . . ?
O7 C17 C18 C19 -122.2(4) . . . . ?
C9A B1A C1A C6A -38.1(8) . . . . ?
C25A B1A C1A C6A -153.8(2) . . . . ?
C17A B1A C1A C6A 84.4(3) . . . . ?
C9" B1A C1A C6A -36(2) . . . . ?
C9A B1A C1A C2A 147.2(8) . . . . ?
C25A B1A C1A C2A 31.4(3) . . . . ?
C17A B1A C1A C2A -90.4(3) . . . . ?
C9" B1A C1A C2A 150(2) . . . . ?
C6A C1A C2A C3A 0.0(4) . . . . ?
B1A C1A C2A C3A 175.1(2) . . . . ?
C1A C2A C3A C4A 1.3(4) . . . . ?
C1A C2A C3A C7A -178.9(3) . . . . ?
C2A C3A C4A C5A -1.5(4) . . . . ?
C7A C3A C4A C5A 178.8(3) . . . . ?
C3A C4A C5A C6A 0.3(4) . . . . ?
C3A C4A C5A C8A 178.1(3) . . . . ?
C4A C5A C6A C1A 1.0(4) . . . . ?
C8A C5A C6A C1A -176.8(3) . . . . ?
C2A C1A C6A C5A -1.2(4) . . . . ?
B1A C1A C6A C5A -176.2(2) . . . . ?
C4A C3A C7A F2' -128.6(5) . . . . ?
C2A C3A C7A F2' 51.6(6) . . . . ?
C4A C3A C7A F3' 107.5(6) . . . . ?
C2A C3A C7A F3' -72.3(6) . . . . ?
C4A C3A C7A F3A 20.7(5) . . . . ?
C2A C3A C7A F3A -159.1(4) . . . . ?
C4A C3A C7A F1A -102.1(4) . . . . ?
C2A C3A C7A F1A 78.2(4) . . . . ?
C4A C3A C7A F2A 139.4(4) . . . . ?
C2A C3A C7A F2A -40.4(4) . . . . ?
C4A C3A C7A F1' -12.5(5) . . . . ?
C2A C3A C7A F1' 167.7(5) . . . . ?
C6A C5A C8A F5A 99.1(5) . . . . ?
C4A C5A C8A F5A -78.7(5) . . . . ?
C6A C5A C8A F6' -52.0(6) . . . . ?
C4A C5A C8A F6' 130.2(6) . . . . ?
C6A C5A C8A F4' 172.9(5) . . . . ?
C4A C5A C8A F4' -4.9(6) . . . . ?
C6A C5A C8A F4A -135.0(4) . . . . ?
C4A C5A C8A F4A 47.2(5) . . . . ?
C6A C5A C8A F6A -21.6(5) . . . . ?
C4A C5A C8A F6A 160.6(3) . . . . ?
C6A C5A C8A F5' 65.2(5) . . . . ?
C4A C5A C8A F5' -112.7(5) . . . . ?
C25A B1A C9A C14A -77.5(16) . . . . ?
C1A B1A C9A C14A 162.3(13) . . . . ?
C17A B1A C9A C14A 44.3(18) . . . . ?
C25A B1A C9A C10A 98.4(17) . . . . ?
C1A B1A C9A C10A -22(2) . . . . ?
C17A B1A C9A C10A -139.8(14) . . . . ?
C14A C9A C10A C11A -2(2) . . . . ?
B1A C9A C10A C11A -178.5(13) . . . . ?
C9A C10A C11A C12A 0.0(19) . . . . ?
C9A C10A C11A C15A -178.2(14) . . . . ?
C10A C11A C12A C13A 1.6(15) . . . . ?
C15A C11A C12A C13A 179.8(10) . . . . ?
C11A C12A C13A C14A -0.6(17) . . . . ?
C11A C12A C13A C16A -179.3(10) . . . . ?
C12A C13A C14A C9A -2(2) . . . . ?
C16A C13A C14A C9A 176.7(14) . . . . ?
C10A C9A C14A C13A 3(2) . . . . ?
B1A C9A C14A C13A 179.6(15) . . . . ?
C12A C11A C15A F8A -123.0(8) . . . . ?
C10A C11A C15A F8A 55.2(10) . . . . ?
C12A C11A C15A F9A 1.1(11) . . . . ?
C10A C11A C15A F9A 179.3(9) . . . . ?
C12A C11A C15A F7A 119.4(9) . . . . ?
C10A C11A C15A F7A -62.4(10) . . . . ?
C12A C13A C16A F12A -139.4(10) . . . . ?
C14A C13A C16A F12A 41.8(13) . . . . ?
C12A C13A C16A F11A 100.4(11) . . . . ?
C14A C13A C16A F11A -78.3(12) . . . . ?
C12A C13A C16A F10A -19.2(13) . . . . ?
C14A C13A C16A F10A 162.0(11) . . . . ?
C25A B1A C9" C14" -79(4) . . . . ?
C1A B1A C9" C14" 159(3) . . . . ?
C17A B1A C9" C14" 41(4) . . . . ?
C25A B1A C9" C10" 93(4) . . . . ?
C1A B1A C9" C10" -29(5) . . . . ?
C17A B1A C9" C10" -147(4) . . . . ?
C14" C9" C10" C11" -5(6) . . . . ?
B1A C9" C10" C11" -178(3) . . . . ?
C9" C10" C11" C12" 4(5) . . . . ?
C9" C10" C11" C15" 174(3) . . . . ?
C10" C11" C12" C13" 0(4) . . . . ?
C15" C11" C12" C13" -170(2) . . . . ?
C11" C12" C13" C14" -2(4) . . . . ?
C11" C12" C13" C16" -178(3) . . . . ?
C12" C13" C14" C9" 0(5) . . . . ?
C16" C13" C14" C9" 176(4) . . . . ?
C10" C9" C14" C13" 4(6) . . . . ?
B1A C9" C14" C13" 176(4) . . . . ?
C12" C11" C15" F7A" -163(2) . . . . ?
C10" C11" C15" F7A" 26(3) . . . . ?
C12" C11" C15" F8A" -45(3) . . . . ?
C10" C11" C15" F8A" 145(2) . . . . ?
C12" C11" C15" F9A" 74(2) . . . . ?
C10" C11" C15" F9A" -97(2) . . . . ?
C12" C13" C16" F10" -10(3) . . . . ?
C14" C13" C16" F10" 174(3) . . . . ?
C12" C13" C16" F11" 110(3) . . . . ?
C14" C13" C16" F11" -66(3) . . . . ?
C12" C13" C16" F12" -130(3) . . . . ?
C14" C13" C16" F12" 54(3) . . . . ?
C9A B1A C17A C18A 16.6(8) . . . . ?
C25A B1A C17A C18A 133.5(3) . . . . ?
C1A B1A C17A C18A -105.5(3) . . . . ?
C9" B1A C17A C18A 19.2(17) . . . . ?
C9A B1A C17A C22A -168.9(8) . . . . ?
C25A B1A C17A C22A -52.1(3) . . . . ?
C1A B1A C17A C22A 69.0(3) . . . . ?
C9" B1A C17A C22A -166.3(17) . . . . ?
C22A C17A C18A C19A 2.6(4) . . . . ?
B1A C17A C18A C19A 177.4(3) . . . . ?
C17A C18A C19A C20A -2.5(5) . . . . ?
C17A C18A C19A C23A 177.7(3) . . . . ?
C18A C19A C20A C21A 0.3(5) . . . . ?
C23A C19A C20A C21A -179.9(3) . . . . ?
C19A C20A C21A C22A 1.6(4) . . . . ?
C19A C20A C21A C24A -177.9(3) . . . . ?
C20A C21A C22A C17A -1.3(4) . . . . ?
C24A C21A C22A C17A 178.2(2) . . . . ?
C18A C17A C22A C21A -0.8(4) . . . . ?
B1A C17A C22A C21A -175.7(2) . . . . ?
C20A C19A C23A F15" 78.9(11) . . . . ?
C18A C19A C23A F15" -101.3(11) . . . . ?
C20A C19A C23A F13A -92.1(6) . . . . ?
C18A C19A C23A F13A 87.8(6) . . . . ?
C20A C19A C23A F14' -3.6(7) . . . . ?
C18A C19A C23A F14' 176.2(6) . . . . ?
C20A C19A C23A F15' 122.6(6) . . . . ?
C18A C19A C23A F15' -57.6(6) . . . . ?
C20A C19A C23A F14A 144.2(5) . . . . ?
C18A C19A C23A F14A -36.0(6) . . . . ?
C20A C19A C23A F15A 29.5(5) . . . . ?
C18A C19A C23A F15A -150.7(5) . . . . ?
C20A C19A C23A F13' -122.5(5) . . . . ?
C18A C19A C23A F13' 57.3(5) . . . . ?
C20A C19A C23A F14" -150.0(7) . . . . ?
C18A C19A C23A F14" 29.8(8) . . . . ?
C20A C19A C23A F13" -47.7(6) . . . . ?
C18A C19A C23A F13" 132.1(6) . . . . ?
C22A C21A C24A F18A 73.6(4) . . . . ?
C20A C21A C24A F18A -106.9(4) . . . . ?
C22A C21A C24A F17' -123.6(4) . . . . ?
C20A C21A C24A F17' 55.9(5) . . . . ?
C22A C21A C24A F17A -159.4(3) . . . . ?
C20A C21A C24A F17A 20.1(4) . . . . ?
C22A C21A C24A F16' 5.6(5) . . . . ?
C20A C21A C24A F16' -174.9(4) . . . . ?
C22A C21A C24A F16A -45.7(4) . . . . ?
C20A C21A C24A F16A 133.8(3) . . . . ?
C22A C21A C24A F18' 119.1(4) . . . . ?
C20A C21A C24A F18' -61.4(4) . . . . ?
C9A B1A C25A C30A -73.0(4) . . . . ?
C1A B1A C25A C30A 47.7(3) . . . . ?
C17A B1A C25A C30A 165.0(2) . . . . ?
C9" B1A C25A C30A -77.7(7) . . . . ?
C9A B1A C25A C26A 99.3(4) . . . . ?
C1A B1A C25A C26A -140.0(2) . . . . ?
C17A B1A C25A C26A -22.7(3) . . . . ?
C9" B1A C25A C26A 94.6(7) . . . . ?
C30A C25A C26A C27A -0.1(4) . . . . ?
B1A C25A C26A C27A -172.7(2) . . . . ?
C25A C26A C27A C28A -0.3(4) . . . . ?
C25A C26A C27A C31A 175.3(2) . . . . ?
C26A C27A C28A C29A 0.4(4) . . . . ?
C31A C27A C28A C29A -175.2(2) . . . . ?
C27A C28A C29A C30A -0.2(4) . . . . ?
C27A C28A C29A C32A 179.4(2) . . . . ?
C28A C29A C30A C25A -0.2(4) . . . . ?
C32A C29A C30A C25A -179.8(2) . . . . ?
C26A C25A C30A C29A 0.4(4) . . . . ?
B1A C25A C30A C29A 173.4(2) . . . . ?
C28A C27A C31A F19' -26.4(4) . . . . ?
C26A C27A C31A F19' 157.9(3) . . . . ?
C28A C27A C31A F19A -168.4(5) . . . . ?
C26A C27A C31A F19A 15.9(6) . . . . ?
C28A C27A C31A F20A 65.0(5) . . . . ?
C26A C27A C31A F20A -110.7(4) . . . . ?
C28A C27A C31A F21' -151.5(5) . . . . ?
C26A C27A C31A F21' 32.8(5) . . . . ?
C28A C27A C31A F20' 94.4(4) . . . . ?
C26A C27A C31A F20' -81.3(4) . . . . ?
C28A C27A C31A F21A -51.3(4) . . . . ?
C26A C27A C31A F21A 133.0(3) . . . . ?
C30A C29A C32A F22A 170.9(2) . . . . ?
C28A C29A C32A F22A -8.8(4) . . . . ?
C30A C29A C32A F23A -68.6(3) . . . . ?
C28A C29A C32A F23A 111.7(3) . . . . ?
C30A C29A C32A F24A 50.2(3) . . . . ?
C28A C29A C32A F24A -129.4(3) . . . . ?
