#------------------------------------------------------------------------------
#$Date: 2016-02-04 02:20:46 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175562 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/46/4344671.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_4344671
loop_
_publ_author_name
'Mäkelä, Toni'
'Minkkinen, Miia-Elina'
'Rissanen, Kari'
_publ_section_title
;
 Ion Pair Binding in the Solid-State with Ditopic Crown Ether Uranyl
 Salophen Receptors.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1339
_journal_page_last               1346
_journal_paper_doi               10.1021/acs.inorgchem.5b02780
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C32 H42 N2 Na O13 U, C32 H40 N2 Na O12 U, 2.8(C H4 O), 0.2(H2 O), 2(Br)'
_chemical_formula_sum            'C66.8 H93.6 Br2 N4 Na2 O28 U2'
_chemical_formula_weight         2082.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                94.4530(10)
_cell_angle_beta                 97.5330(10)
_cell_angle_gamma                112.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5154(2)
_cell_length_b                   12.9926(2)
_cell_length_c                   31.2989(5)
_cell_measurement_temperature    123(2)
_cell_volume                     3888.91(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker-Nonius Kappa CCD with APEXII detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_laue_measured_fraction_full 0.975
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40936
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.916
_exptl_absorpt_coefficient_mu    5.279
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.7443.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       block
_exptl_crystal_F_000             2045
_exptl_crystal_recrystallization_method
'Diffusion of diethyl ether into MeOH solution'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         13716
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+25.9937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11867
_reflns_number_total             13716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02780_si_010.cif
_cod_data_source_block           R2_NaBr_1
_cod_original_formula_sum        'C66.80 H93.60 Br2 N4 Na2 O28 U2'
_cod_database_code               4344671
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O13-H4S
 0.87 with sigma of 0.01
 O9C-C28C
 1.42 with sigma of 0.01
 O10B-C30C = O10B-C30B
 1.42 with sigma of 0.01
 H16B-Br1B
 2.5 with sigma of 0.02
 O9B-C28B = O8B-C26B
 1.42 with sigma of 0.01
 O8B-C27B
 1.42 with sigma of 0.01
 O8B-C27B = O9B-C29B = O9C-C29C = O9B-C28B
 1.42 with sigma of 0.01
 C27B-C28B = C29C-C30C = C30B-C29B
 1.52 with sigma of 0.01
 C27C-C28C
 1.52 with sigma of 0.01
 C27C-C26B
 2.37 with sigma of 0.02
 H16B_$1-H6S
 2.1 with sigma of 0.02
 C32-H4S
 1.867108 with sigma of 0.02
 Na1A-H4S
 2.961072 with sigma of 0.02
3. Rigid bond restraints
 O10B, C29B, C30B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O8B, O10B, O9B, C27B, C28B, C29B, C30B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O9B, C27B, C28B, C29B, C30B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O9C, C27C, C28C, C29C, C30C
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C28B \\sim C28C: within 1.7A with sigma of 0.005 and sigma for terminal atoms
of 0.005
O9B \\sim O9C: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.001
C30B \\sim C30C: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.001
C27B \\sim C27C: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
Uanis(C30B) \\sim Ueq, Uanis(C30C) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C30B) \\sim Ueq, Uanis(C30C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.1
Uanis(Br2A) = Uanis(Br2B)
Uanis(C27B) = Uanis(C28B)
Uanis(C28C) = Uanis(C27C)
5. Others
 Fixed Sof: O9B(0.7) C27B(0.7) H76A(0.7) H76B(0.7) C28B(0.7) H75A(0.7)
 H75B(0.7) C29B(0.7) H73A(0.7) H73B(0.7) C30B(0.7) H72A(0.7) H72B(0.7) O9C(0.3)
 C27C(0.3) H76C(0.3) H76D(0.3) C28C(0.3) H75C(0.3) H75D(0.3) C29C(0.3)
 H73C(0.3) H73D(0.3) C30C(0.3) H72C(0.3) H72D(0.3) O18(0.8) H8S(0.8) C37(0.8)
 H9SA(0.8) H9SB(0.8) H9SC(0.8) O19(0.2) H16A(0.2) H16B(0.2) Br2B(0.3) Br1A(0.8)
 Br2A(0.7) Br1B(0.2)
6.a Free rotating group:
 O19(H16A,H16B)
6.b Rotating group:
 O12(H3SA,H3SB)
6.c Secondary CH2 refined with riding coordinates:
 C21B(H85A,H85B), C22B(H84A,H84B), C23B(H82A,H82B), C24B(H81A,H81B), C25B(H79A,
 H79B), C26B(H78A,H78B), C27B(H76A,H76B), C28B(H75A,H75B), C29B(H73A,H73B),
 C30B(H72A,H72B), C27C(H76C,H76D), C28C(H75C,H75D), C29C(H73C,H73D), C30C(H72C,
 H72D), C21A(H29A,H29B), C22A(H30A,H30B), C23A(H32A,H32B), C24A(H33A,H33B),
 C25A(H35A,H35B), C26A(H36A,H36B), C27A(H38A,H38B), C28A(H39A,H39B), C29A(H41A,
 H41B), C30A(H42A,H42B)
6.d Aromatic/amide H refined with riding coordinates:
 C1B(H57), C3B(H59), C4B(H60), C5B(H61), C6B(H62), C8B(H48), C10B(H50),
 C11B(H51), C12B(H52), C13B(H53), C17B(H70), C20B(H67), C1A(H5), C3A(H7),
 C4A(H8), C5A(H9), C6A(H10), C8A(H14), C10A(H16), C11A(H17), C12A(H18),
 C13A(H19), C17A(H24), C20A(H27)
6.e Idealised Me refined as rotating group:
 C33(H11A,H11B,H11C), C34(H15A,H15B,H15C), C31(H2SA,H2SB,H2SC), C32(H5SA,H5SB,
 H5SC), C36(H7SA,H7SB,H7SC), C35(H13A,H13B,H13C), C37(H9SA,H9SB,H9SC)
6.f Idealised tetrahedral OH refined as rotating group:
 O17(H6S), O16(H12S), O18(H8S)
;
_olex2_date_sample_data_collection 10.7.2013
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1B U 1.14525(2) 0.72975(2) 0.18938(2) 0.01979(7) Uani 1 1 d . . . . .
Na1B Na 0.9027(3) 0.7569(2) -0.09510(8) 0.0330(6) Uani 1 1 d . . . . .
O1B O 1.1750(5) 0.6042(4) 0.18361(14) 0.0276(10) Uani 1 1 d . . . . .
O2B O 1.1163(4) 0.8570(4) 0.19270(14) 0.0274(10) Uani 1 1 d . . . . .
O3B O 1.3865(4) 0.8260(4) 0.19834(13) 0.0234(9) Uani 1 1 d . . . . .
O4B O 0.9400(4) 0.6376(4) 0.20981(13) 0.0259(10) Uani 1 1 d . . . . .
O5B O 1.0412(5) 0.8801(4) -0.01826(14) 0.0328(11) Uani 1 1 d . . . . .
O6B O 1.1354(5) 0.9244(4) -0.09532(13) 0.0279(10) Uani 1 1 d . . . . .
O7B O 0.9847(5) 0.7934(4) -0.17309(16) 0.0391(12) Uani 1 1 d . . . . .
O8B O 0.7592(6) 0.6142(4) -0.15795(17) 0.0507(14) Uani 1 1 d D U . . .
O10B O 0.7955(5) 0.7432(5) -0.01668(15) 0.0451(14) Uani 1 1 d D U . . .
O12 O 1.2245(4) 0.7589(4) 0.26855(13) 0.0290(11) Uani 1 1 d . . . . .
H3SA H 1.1798 0.7942 0.2823 0.043 Uiso 1 1 d GR . . . .
H3SB H 1.3158 0.8009 0.2751 0.043 Uiso 1 1 d GR . . . .
O14 O 0.7772(6) 0.8696(5) -0.10299(19) 0.0462(15) Uani 1 1 d . . . . .
H10S H 0.721(11) 0.874(9) -0.093(3) 0.069 Uiso 1 1 d R . . . .
O15 O 1.0211(6) 0.6499(5) -0.06950(18) 0.0444(14) Uani 1 1 d . . . . .
H14S H 1.102(10) 0.678(8) -0.057(3) 0.067 Uiso 1 1 d R . . . .
N1B N 1.2171(5) 0.7666(4) 0.11574(15) 0.0193(11) Uani 1 1 d . . . . .
N2B N 0.9550(5) 0.6398(5) 0.12232(16) 0.0229(11) Uani 1 1 d . . . . .
C1B C 1.3303(6) 0.7673(5) 0.10400(19) 0.0227(13) Uani 1 1 d . . . . .
H57 H 1.3346 0.7659 0.0738 0.027 Uiso 1 1 calc R . . . .
C2B C 1.4512(6) 0.7699(5) 0.13256(19) 0.0230(13) Uani 1 1 d . . . . .
C3B C 1.5504(7) 0.7433(6) 0.1130(2) 0.0300(15) Uani 1 1 d . . . . .
H59 H 1.5336 0.7233 0.0824 0.036 Uiso 1 1 calc R . . . .
C4B C 1.6711(7) 0.7456(6) 0.1372(2) 0.0330(16) Uani 1 1 d . . . . .
H60 H 1.7362 0.7269 0.1234 0.040 Uiso 1 1 calc R . . . .
C5B C 1.6963(7) 0.7758(6) 0.1823(2) 0.0325(16) Uani 1 1 d . . . . .
H61 H 1.7785 0.7767 0.1993 0.039 Uiso 1 1 calc R . . . .
C6B C 1.6025(6) 0.8045(6) 0.2023(2) 0.0263(14) Uani 1 1 d . . . . .
H62 H 1.6230 0.8275 0.2329 0.032 Uiso 1 1 calc R . . . .
C7B C 1.4778(6) 0.8004(5) 0.1785(2) 0.0237(14) Uani 1 1 d . . . . .
C8B C 0.8551(6) 0.5441(6) 0.11890(19) 0.0259(14) Uani 1 1 d . . . . .
H48 H 0.8072 0.5100 0.0903 0.031 Uiso 1 1 calc R . . . .
C9B C 0.8071(7) 0.4819(6) 0.1544(2) 0.0276(15) Uani 1 1 d . . . . .
C10B C 0.7061(7) 0.3709(6) 0.1437(2) 0.0366(17) Uani 1 1 d . . . . .
H50 H 0.6813 0.3358 0.1143 0.044 Uiso 1 1 calc R . . . .
C11B C 0.6436(8) 0.3133(7) 0.1752(2) 0.0402(18) Uani 1 1 d . . . . .
H51 H 0.5764 0.2385 0.1678 0.048 Uiso 1 1 calc R . . . .
C12B C 0.6795(7) 0.3654(6) 0.2177(2) 0.0330(16) Uani 1 1 d . . . . .
H52 H 0.6352 0.3258 0.2394 0.040 Uiso 1 1 calc R . . . .
C13B C 0.7783(7) 0.4737(6) 0.2293(2) 0.0308(15) Uani 1 1 d . . . . .
H53 H 0.8001 0.5074 0.2588 0.037 Uiso 1 1 calc R . . . .
C14B C 0.8464(6) 0.5340(6) 0.1984(2) 0.0236(14) Uani 1 1 d . . . . .
C15B C 1.1109(6) 0.7666(5) 0.08265(18) 0.0212(13) Uani 1 1 d . . . . .
C16B C 0.9747(6) 0.6959(5) 0.08532(19) 0.0233(14) Uani 1 1 d . . . . .
C17B C 0.8661(7) 0.6853(6) 0.05225(19) 0.0277(15) Uani 1 1 d . . . . .
H70 H 0.7735 0.6361 0.0534 0.033 Uiso 1 1 calc R . . . .
C18B C 0.8932(7) 0.7468(6) 0.0176(2) 0.0280(15) Uani 1 1 d . . . . .
C19B C 1.0284(7) 0.8213(6) 0.01627(19) 0.0269(15) Uani 1 1 d . . . . .
C20B C 1.1375(6) 0.8309(5) 0.04858(19) 0.0231(13) Uani 1 1 d . . . . .
H67 H 1.2299 0.8808 0.0476 0.028 Uiso 1 1 calc R . . . .
C21B C 1.1760(7) 0.9660(6) -0.0191(2) 0.0333(16) Uani 1 1 d . . . . .
H85A H 1.2478 0.9338 -0.0173 0.040 Uiso 1 1 calc R . . . .
H85B H 1.2019 1.0258 0.0060 0.040 Uiso 1 1 calc R . . . .
C22B C 1.1658(8) 1.0131(6) -0.0610(2) 0.0357(17) Uani 1 1 d . . . . .
H84A H 1.0910 1.0421 -0.0634 0.043 Uiso 1 1 calc R . . . .
H84B H 1.2550 1.0754 -0.0624 0.043 Uiso 1 1 calc R . . . .
C23B C 1.1576(8) 0.9631(6) -0.1364(2) 0.0348(17) Uani 1 1 d . . . . .
H82A H 1.2550 1.0172 -0.1343 0.042 Uiso 1 1 calc R . . . .
H82B H 1.0942 1.0007 -0.1454 0.042 Uiso 1 1 calc R . . . .
C24B C 1.1281(8) 0.8610(7) -0.1687(2) 0.0398(18) Uani 1 1 d . . . . .
H81A H 1.1513 0.8836 -0.1971 0.048 Uiso 1 1 calc R . . . .
H81B H 1.1847 0.8192 -0.1581 0.048 Uiso 1 1 calc R . . . .
C25B C 0.9485(10) 0.6834(7) -0.1955(3) 0.052(2) Uani 1 1 d . . . . .
H79A H 0.9973 0.6432 -0.1789 0.062 Uiso 1 1 calc R . . . .
H79B H 0.9759 0.6881 -0.2246 0.062 Uiso 1 1 calc R . . . .
C26B C 0.7958(10) 0.6232(7) -0.1998(2) 0.058(3) Uani 1 1 d D . . . .
H78A H 0.7477 0.6646 -0.2160 0.070 Uiso 1 1 calc R . . . .
H78B H 0.7661 0.5474 -0.2163 0.070 Uiso 1 1 calc R . . . .
C33 C 0.7689(10) 0.9220(9) -0.1403(3) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.7970 0.8860 -0.1639 0.095 Uiso 1 1 calc GR . . . .
H11B H 0.8309 1.0016 -0.1337 0.095 Uiso 1 1 calc GR . . . .
H11C H 0.6728 0.9150 -0.1492 0.095 Uiso 1 1 calc GR . . . .
C34 C 0.9523(10) 0.5446(8) -0.0561(3) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.8838 0.4937 -0.0806 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.9046 0.5539 -0.0321 0.082 Uiso 1 1 calc GR . . . .
H15C H 1.0206 0.5131 -0.0464 0.082 Uiso 1 1 calc GR . . . .
O9B O 0.6616(9) 0.5538(11) -0.0795(2) 0.068(3) Uani 0.7 1 d D U P A 1
C27B C 0.6179(10) 0.5453(11) -0.1563(4) 0.052(2) Uani 0.7 1 d D U P A 1
H76A H 0.6049 0.4660 -0.1633 0.063 Uiso 0.7 1 calc R . P A 1
H76B H 0.5573 0.5613 -0.1796 0.063 Uiso 0.7 1 calc R . P A 1
C28B C 0.5668(11) 0.5576(11) -0.1139(3) 0.052(2) Uani 0.7 1 d D U P A 1
H75A H 0.5555 0.6298 -0.1099 0.063 Uiso 0.7 1 calc R . P A 1
H75B H 0.4749 0.4962 -0.1146 0.063 Uiso 0.7 1 calc R . P A 1
C29B C 0.6231(12) 0.5657(10) -0.0377(3) 0.056(3) Uani 0.7 1 d D U P A 1
H73A H 0.6745 0.5350 -0.0171 0.067 Uiso 0.7 1 calc R . P A 1
H73B H 0.5225 0.5192 -0.0402 0.067 Uiso 0.7 1 calc R . P A 1
C30B C 0.6495(8) 0.6831(9) -0.0186(4) 0.050(3) Uani 0.7 1 d D U P A 1
H72A H 0.5951 0.7155 -0.0374 0.060 Uiso 0.7 1 calc R . P A 1
H72B H 0.6246 0.6845 0.0108 0.060 Uiso 0.7 1 calc R . P A 1
O9C O 0.640(2) 0.589(3) -0.0957(6) 0.068(3) Uani 0.3 1 d D U P A 2
C27C C 0.625(3) 0.513(2) -0.1648(11) 0.055(3) Uani 0.3 1 d D U P A 2
H76C H 0.5778 0.4900 -0.1955 0.066 Uiso 0.3 1 calc R . P A 2
H76D H 0.6337 0.4480 -0.1518 0.066 Uiso 0.3 1 calc R . P A 2
C28C C 0.564(3) 0.576(2) -0.1379(7) 0.055(3) Uani 0.3 1 d D U P A 2
H75C H 0.5780 0.6502 -0.1476 0.066 Uiso 0.3 1 calc R . P A 2
H75D H 0.4627 0.5334 -0.1390 0.066 Uiso 0.3 1 calc R . P A 2
C29C C 0.568(2) 0.6079(19) -0.0633(6) 0.036(4) Uani 0.3 1 d D U P A 2
H73C H 0.4881 0.5379 -0.0618 0.043 Uiso 0.3 1 calc R . P A 2
H73D H 0.5322 0.6658 -0.0705 0.043 Uiso 0.3 1 calc R . P A 2
C30C C 0.6661(19) 0.647(2) -0.0198(8) 0.050(3) Uani 0.3 1 d D U P A 2
H72C H 0.6144 0.6634 0.0022 0.060 Uiso 0.3 1 calc R . P A 2
H72D H 0.6894 0.5830 -0.0115 0.060 Uiso 0.3 1 calc R . P A 2
U1A U 1.40431(2) 1.00724(2) 0.66147(2) 0.01817(6) Uani 1 1 d . . . . .
Na1A Na 1.2364(2) 1.0298(2) 0.37089(8) 0.0246(5) Uani 1 1 d D . . . .
O1A O 1.2526(4) 1.0248(4) 0.67361(14) 0.0283(10) Uani 1 1 d . . . . .
O2A O 1.5597(4) 0.9948(3) 0.64876(13) 0.0217(9) Uani 1 1 d . . . . .
O3A O 1.3078(4) 0.8255(4) 0.66829(13) 0.0245(10) Uani 1 1 d . . . . .
O4A O 1.5246(4) 1.1970(3) 0.68686(13) 0.0226(9) Uani 1 1 d . . . . .
O5A O 1.2741(4) 0.8989(3) 0.43152(12) 0.0211(9) Uani 1 1 d . . . . .
O6A O 1.1362(4) 0.7943(4) 0.34637(13) 0.0241(10) Uani 1 1 d . . . . .
O7A O 1.0098(5) 0.9239(4) 0.31396(14) 0.0292(10) Uani 1 1 d . . . . .
O8A O 1.1924(5) 1.1334(4) 0.30533(15) 0.0311(11) Uani 1 1 d . . . . .
O9A O 1.3844(5) 1.2374(4) 0.38125(13) 0.0269(10) Uani 1 1 d . . . . .
O10A O 1.4159(4) 1.1128(3) 0.44512(13) 0.0209(9) Uani 1 1 d . . . . .
O11 O 1.4958(5) 1.0084(4) 0.73803(14) 0.0292(11) Uani 1 1 d . . . . .
H1S H 1.522(9) 1.057(7) 0.754(3) 0.044 Uiso 1 1 d R . . . .
O13 O 1.0984(6) 1.0707(5) 0.4168(2) 0.0625(18) Uani 1 1 d D . . . .
H4S H 1.115(7) 1.1353(18) 0.432(2) 0.094 Uiso 1 1 d DR . . . .
N1A N 1.2600(5) 0.8961(4) 0.58807(16) 0.0210(11) Uani 1 1 d . . . . .
N2A N 1.3928(5) 1.1204(4) 0.59990(15) 0.0186(11) Uani 1 1 d . . . . .
C1A C 1.1468(6) 0.8057(5) 0.5833(2) 0.0241(14) Uani 1 1 d . . . . .
H5 H 1.0913 0.7824 0.5551 0.029 Uiso 1 1 calc R . . . .
C2A C 1.0970(6) 0.7369(6) 0.6167(2) 0.0257(14) Uani 1 1 d . . . . .
C3A C 0.9643(7) 0.6506(6) 0.6059(2) 0.0311(16) Uani 1 1 d . . . . .
H7 H 0.9097 0.6432 0.5783 0.037 Uiso 1 1 calc R . . . .
C4A C 0.9105(7) 0.5762(6) 0.6343(2) 0.0332(16) Uani 1 1 d . . . . .
H8 H 0.8209 0.5171 0.6263 0.040 Uiso 1 1 calc R . . . .
C5A C 0.9908(7) 0.5896(6) 0.6750(2) 0.0311(16) Uani 1 1 d . . . . .
H9 H 0.9545 0.5402 0.6953 0.037 Uiso 1 1 calc R . . . .
C6A C 1.1217(7) 0.6732(5) 0.6862(2) 0.0271(14) Uani 1 1 d . . . . .
H10 H 1.1749 0.6802 0.7140 0.033 Uiso 1 1 calc R . . . .
C7A C 1.1783(6) 0.7481(5) 0.6575(2) 0.0232(13) Uani 1 1 d . . . . .
C8A C 1.3802(6) 1.2158(5) 0.60371(19) 0.0209(13) Uani 1 1 d . . . . .
H14 H 1.3528 1.2407 0.5776 0.025 Uiso 1 1 calc R . . . .
C9A C 1.4037(6) 1.2876(5) 0.64376(19) 0.0221(13) Uani 1 1 d . . . . .
C10A C 1.3540(7) 1.3744(5) 0.6418(2) 0.0265(14) Uani 1 1 d . . . . .
H16 H 1.3055 1.3812 0.6151 0.032 Uiso 1 1 calc R . . . .
C11A C 1.3755(7) 1.4499(5) 0.6785(2) 0.0277(15) Uani 1 1 d . . . . .
H17 H 1.3372 1.5053 0.6775 0.033 Uiso 1 1 calc R . . . .
C12A C 1.4535(7) 1.4435(6) 0.7168(2) 0.0301(15) Uani 1 1 d . . . . .
H18 H 1.4710 1.4966 0.7418 0.036 Uiso 1 1 calc R . . . .
C13A C 1.5061(6) 1.3607(5) 0.7191(2) 0.0250(14) Uani 1 1 d . . . . .
H19 H 1.5614 1.3593 0.7455 0.030 Uiso 1 1 calc R . . . .
C14A C 1.4798(6) 1.2794(5) 0.68371(19) 0.0204(13) Uani 1 1 d . . . . .
C15A C 1.2984(6) 0.9482(5) 0.55063(18) 0.0182(12) Uani 1 1 d . . . . .
C16A C 1.3700(6) 1.0639(5) 0.55730(18) 0.0192(13) Uani 1 1 d . . . . .
C17A C 1.4139(6) 1.1227(5) 0.52282(19) 0.0212(13) Uani 1 1 d . . . . .
H24 H 1.4670 1.2013 0.5279 0.025 Uiso 1 1 calc R . . . .
C18A C 1.3789(6) 1.0646(5) 0.48121(18) 0.0177(12) Uani 1 1 d . . . . .
C19A C 1.3024(6) 0.9477(5) 0.47405(18) 0.0174(12) Uani 1 1 d . . . . .
C20A C 1.2630(6) 0.8899(5) 0.50855(18) 0.0178(12) Uani 1 1 d . . . . .
H27 H 1.2120 0.8110 0.5037 0.021 Uiso 1 1 calc R . . . .
C21A C 1.2018(7) 0.7790(5) 0.42367(19) 0.0230(13) Uani 1 1 d . . . . .
H29A H 1.1055 0.7572 0.4295 0.028 Uiso 1 1 calc R . . . .
H29B H 1.2505 0.7434 0.4429 0.028 Uiso 1 1 calc R . . . .
C22A C 1.2000(7) 0.7421(6) 0.37623(19) 0.0249(14) Uani 1 1 d . . . . .
H30A H 1.2971 0.7599 0.3717 0.030 Uiso 1 1 calc R . . . .
H30B H 1.1491 0.6597 0.3697 0.030 Uiso 1 1 calc R . . . .
C23A C 0.9892(6) 0.7582(6) 0.3445(2) 0.0292(15) Uani 1 1 d . . . . .
H32A H 0.9684 0.7866 0.3719 0.035 Uiso 1 1 calc R . . . .
H32B H 0.9439 0.6752 0.3399 0.035 Uiso 1 1 calc R . . . .
C24A C 0.9371(7) 0.8058(6) 0.3065(2) 0.0300(15) Uani 1 1 d . . . . .
H33A H 0.9544 0.7745 0.2790 0.036 Uiso 1 1 calc R . . . .
H33B H 0.8357 0.7859 0.3042 0.036 Uiso 1 1 calc R . . . .
C25A C 0.9857(7) 0.9720(6) 0.2764(2) 0.0324(16) Uani 1 1 d . . . . .
H35A H 0.8844 0.9454 0.2655 0.039 Uiso 1 1 calc R . . . .
H35B H 1.0299 0.9502 0.2532 0.039 Uiso 1 1 calc R . . . .
C26A C 1.0476(7) 1.0970(7) 0.2887(2) 0.0387(18) Uani 1 1 d . . . . .
H36A H 1.0343 1.1335 0.2628 0.046 Uiso 1 1 calc R . . . .
H36B H 1.0001 1.1185 0.3109 0.046 Uiso 1 1 calc R . . . .
C27A C 1.2553(9) 1.2511(7) 0.3165(3) 0.048(2) Uani 1 1 d . . . . .
H38A H 1.1993 1.2768 0.3345 0.058 Uiso 1 1 calc R . . . .
H38B H 1.2600 1.2876 0.2898 0.058 Uiso 1 1 calc R . . . .
C28A C 1.3986(8) 1.2824(6) 0.3414(2) 0.0400(19) Uani 1 1 d . . . . .
H39A H 1.4525 1.2511 0.3246 0.048 Uiso 1 1 calc R . . . .
H39B H 1.4482 1.3650 0.3470 0.048 Uiso 1 1 calc R . . . .
C29A C 1.5151(7) 1.2699(6) 0.4090(2) 0.0262(14) Uani 1 1 d . . . . .
H41A H 1.5660 1.3523 0.4123 0.031 Uiso 1 1 calc R . . . .
H41B H 1.5725 1.2342 0.3965 0.031 Uiso 1 1 calc R . . . .
C30A C 1.4889(6) 1.2334(5) 0.45248(19) 0.0217(13) Uani 1 1 d . . . . .
H42A H 1.5781 1.2551 0.4728 0.026 Uiso 1 1 calc R . . . .
H42B H 1.4316 1.2691 0.4652 0.026 Uiso 1 1 calc R . . . .
C31 C 1.5589(10) 0.9321(7) 0.7516(3) 0.050(2) Uani 1 1 d . . . . .
H2SA H 1.5579 0.9273 0.7826 0.075 Uiso 1 1 calc GR . . . .
H2SB H 1.6554 0.9598 0.7465 0.075 Uiso 1 1 calc GR . . . .
H2SC H 1.5062 0.8576 0.7348 0.075 Uiso 1 1 calc GR . . . .
C32 C 0.9941(9) 0.9886(8) 0.4326(3) 0.055(2) Uani 1 1 d D . . . .
H5SA H 0.9718 1.0223 0.4582 0.082 Uiso 1 1 calc GR . . . .
H5SB H 1.0262 0.9300 0.4408 0.082 Uiso 1 1 calc GR . . . .
H5SC H 0.9106 0.9555 0.4101 0.082 Uiso 1 1 calc GR . . . .
O17 O 1.3569(7) 0.5966(5) 0.4463(2) 0.0575(16) Uani 1 1 d . . . B 1
H6S H 1.2975 0.5751 0.4627 0.086 Uiso 1 1 calc DGR . . B 1
C36 C 1.4216(8) 0.5224(7) 0.4427(3) 0.0428(19) Uani 1 1 d . . . B 1
H7SA H 1.4314 0.5082 0.4123 0.064 Uiso 1 1 calc GR . . B 1
H7SB H 1.3654 0.4516 0.4522 0.064 Uiso 1 1 calc GR . . B 1
H7SC H 1.5141 0.5545 0.4611 0.064 Uiso 1 1 calc GR . . B 1
O16 O 0.5524(6) 0.8858(6) -0.0667(2) 0.0575(16) Uani 1 1 d . . . . .
H12S H 0.5162 0.8526 -0.0466 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.4807(8) 0.9513(7) -0.0815(3) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.5141 0.9817 -0.1075 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.4972 1.0132 -0.0587 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.3806 0.9049 -0.0888 0.082 Uiso 1 1 calc GR . . . .
O18 O 0.7689(10) 0.4803(8) 0.4791(4) 0.090(3) Uani 0.8 1 d . . P C 1
H8S H 0.7770 0.5475 0.4822 0.135 Uiso 0.8 1 calc GR . P C 1
C37 C 0.8623(14) 0.4686(13) 0.4528(5) 0.098(6) Uani 0.8 1 d . . P C 1
H9SA H 0.8099 0.4216 0.4252 0.148 Uiso 0.8 1 calc GR . P C 1
H9SB H 0.9195 0.4333 0.4678 0.148 Uiso 0.8 1 calc GR . P C 1
H9SC H 0.9227 0.5427 0.4470 0.148 Uiso 0.8 1 calc GR . P C 1
O19 O 0.826(2) 0.401(2) 0.5073(7) 0.031(5) Uani 0.2 1 d . . P D 2
H16A H 0.8890 0.3745 0.5139 0.046 Uiso 0.2 1 d G . P D 2
H16B H 0.8649 0.4689 0.5010 0.046 Uiso 0.2 1 d DG . P D 2
Br2B Br 1.3241(12) 0.6895(9) -0.0117(3) 0.0373(6) Uani 0.3 1 d . . P E 2
Br1A Br 0.84273(10) 0.73973(8) 0.49154(3) 0.0388(2) Uani 0.8 1 d . . P F 1
Br2A Br 1.3415(4) 0.7130(3) -0.01665(13) 0.0373(6) Uani 0.7 1 d . . P G 1
Br1B Br 0.8737(4) 0.6390(4) 0.46730(12) 0.0446(10) Uani 0.2 1 d D . P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O1B U1B O2B 177.40(19) . .
O1B U1B O3B 86.97(18) . .
O1B U1B O4B 90.52(19) . .
O1B U1B O12 91.31(18) . .
O1B U1B N1B 88.64(18) . .
O1B U1B N2B 85.90(19) . .
O2B U1B O3B 92.51(18) . .
O2B U1B O4B 90.96(18) . .
O2B U1B O12 91.03(18) . .
O2B U1B N1B 88.78(18) . .
O2B U1B N2B 92.60(19) . .
O3B U1B O12 75.63(14) . .
O3B U1B N1B 70.23(15) . .
O3B U1B N2B 132.96(15) . .
O4B U1B O3B 156.47(15) . .
O4B U1B O12 81.05(15) . .
O4B U1B N1B 133.14(15) . .
O4B U1B N2B 70.03(15) . .
O12 U1B N1B 145.81(15) . .
O12 U1B N2B 150.89(15) . .
N1B U1B N2B 63.18(15) . .
O5B Na1B O7B 125.53(18) . .
O5B Na1B O10B 54.77(15) . .
O5B Na1B O9B 108.9(2) . .
O5B Na1B O9C 117.1(4) . .
O6B Na1B O5B 62.74(15) . .
O6B Na1B O7B 62.80(15) . .
O6B Na1B O10B 116.63(17) . .
O6B Na1B O9B 169.0(2) . .
O6B Na1B O9C 175.2(6) . .
O7B Na1B O10B 170.63(19) . .
O7B Na1B O9B 125.1(2) . .
O7B Na1B O9C 117.1(4) . .
O8B Na1B O5B 169.3(2) . .
O8B Na1B O6B 126.37(19) . .
O8B Na1B O7B 63.90(17) . .
O8B Na1B O10B 116.91(19) . .
O8B Na1B O9B 61.2(2) . .
O8B Na1B O9C 54.4(4) . .
O10B Na1B O9B 57.1(2) . .
O14 Na1B O5B 89.7(2) . .
O14 Na1B O6B 91.8(2) . .
O14 Na1B O7B 91.73(19) . .
O14 Na1B O8B 95.3(2) . .
O14 Na1B O10B 78.91(19) . .
O14 Na1B O9B 95.4(3) . .
O14 Na1B O9C 83.3(6) . .
O15 Na1B O5B 79.36(19) . .
O15 Na1B O6B 91.1(2) . .
O15 Na1B O7B 101.9(2) . .
O15 Na1B O8B 94.1(2) . .
O15 Na1B O10B 87.4(2) . .
O15 Na1B O14 165.8(2) . .
O15 Na1B O9B 80.0(3) . .
O15 Na1B O9C 93.6(6) . .
O9C Na1B O10B 62.6(4) . .
C7B O3B U1B 128.8(4) . .
C14B O4B U1B 132.1(4) . .
C19B O5B Na1B 114.7(4) . .
C19B O5B C21B 117.3(5) . .
C21B O5B Na1B 115.7(4) . .
C22B O6B Na1B 112.9(4) . .
C22B O6B C23B 112.9(5) . .
C23B O6B Na1B 116.4(4) . .
C24B O7B Na1B 112.3(4) . .
C24B O7B C25B 112.6(6) . .
C25B O7B Na1B 104.2(4) . .
C26B O8B Na1B 120.6(4) . .
C26B O8B C27B 116.4(7) . .
C26B O8B C27C 104.4(12) . .
C27B O8B Na1B 119.7(6) . .
C27C O8B Na1B 134.9(11) . .
C18B O10B Na1B 111.0(4) . .
C18B O10B C30B 122.9(7) . .
C18B O10B C30C 112.0(11) . .
C30B O10B Na1B 118.4(6) . .
C30C O10B Na1B 112.4(12) . .
U1B O12 H3SA 110.6 . .
U1B O12 H3SB 110.2 . .
H3SA O12 H3SB 108.2 . .
Na1B O14 H10S 134(9) . .
C33 O14 Na1B 122.1(5) . .
C33 O14 H10S 102(9) . .
Na1B O15 H14S 122(7) . .
C34 O15 Na1B 122.2(5) . .
C34 O15 H14S 110(7) . .
C1B N1B U1B 126.4(4) . .
C1B N1B C15B 117.2(5) . .
C15B N1B U1B 115.4(3) . .
C8B N2B U1B 124.6(4) . .
C8B N2B C16B 119.1(5) . .
C16B N2B U1B 115.8(4) . .
N1B C1B H57 117.1 . .
N1B C1B C2B 125.8(5) . .
C2B C1B H57 117.1 . .
C3B C2B C1B 117.1(5) . .
C3B C2B C7B 118.6(6) . .
C7B C2B C1B 124.3(5) . .
C2B C3B H59 119.1 . .
C4B C3B C2B 121.9(6) . .
C4B C3B H59 119.1 . .
C3B C4B H60 120.5 . .
C3B C4B C5B 119.1(6) . .
C5B C4B H60 120.5 . .
C4B C5B H61 119.7 . .
C6B C5B C4B 120.5(6) . .
C6B C5B H61 119.7 . .
C5B C6B H62 119.3 . .
C5B C6B C7B 121.3(6) . .
C7B C6B H62 119.3 . .
O3B C7B C2B 120.6(5) . .
O3B C7B C6B 120.8(5) . .
C6B C7B C2B 118.6(6) . .
N2B C8B H48 116.7 . .
N2B C8B C9B 126.5(6) . .
C9B C8B H48 116.7 . .
C10B C9B C8B 118.0(6) . .
C10B C9B C14B 119.9(6) . .
C14B C9B C8B 121.7(6) . .
C9B C10B H50 119.7 . .
C11B C10B C9B 120.7(7) . .
C11B C10B H50 119.7 . .
C10B C11B H51 120.4 . .
C10B C11B C12B 119.2(7) . .
C12B C11B H51 120.4 . .
C11B C12B H52 119.2 . .
C11B C12B C13B 121.6(6) . .
C13B C12B H52 119.2 . .
C12B C13B H53 119.5 . .
C12B C13B C14B 120.9(6) . .
C14B C13B H53 119.5 . .
O4B C14B C9B 121.8(6) . .
O4B C14B C13B 120.4(6) . .
C13B C14B C9B 117.7(6) . .
C16B C15B N1B 116.0(5) . .
C20B C15B N1B 123.4(5) . .
C20B C15B C16B 120.6(6) . .
C15B C16B N2B 117.3(5) . .
C17B C16B N2B 123.5(6) . .
C17B C16B C15B 119.2(6) . .
C16B C17B H70 119.9 . .
C18B C17B C16B 120.2(6) . .
C18B C17B H70 119.9 . .
O10B C18B C17B 125.4(6) . .
O10B C18B C19B 114.3(6) . .
C17B C18B C19B 120.3(6) . .
O5B C19B C18B 115.0(6) . .
O5B C19B C20B 125.0(6) . .
C20B C19B C18B 120.0(6) . .
C15B C20B H67 120.2 . .
C19B C20B C15B 119.7(6) . .
C19B C20B H67 120.2 . .
O5B C21B H85A 110.3 . .
O5B C21B H85B 110.3 . .
O5B C21B C22B 107.3(6) . .
H85A C21B H85B 108.5 . .
C22B C21B H85A 110.3 . .
C22B C21B H85B 110.3 . .
O6B C22B C21B 107.2(6) . .
O6B C22B H84A 110.3 . .
O6B C22B H84B 110.3 . .
C21B C22B H84A 110.3 . .
C21B C22B H84B 110.3 . .
H84A C22B H84B 108.5 . .
O6B C23B H82A 110.4 . .
O6B C23B H82B 110.4 . .
O6B C23B C24B 106.7(6) . .
H82A C23B H82B 108.6 . .
C24B C23B H82A 110.4 . .
C24B C23B H82B 110.4 . .
O7B C24B C23B 107.1(6) . .
O7B C24B H81A 110.3 . .
O7B C24B H81B 110.3 . .
C23B C24B H81A 110.3 . .
C23B C24B H81B 110.3 . .
H81A C24B H81B 108.6 . .
O7B C25B H79A 110.2 . .
O7B C25B H79B 110.2 . .
O7B C25B C26B 107.4(7) . .
H79A C25B H79B 108.5 . .
C26B C25B H79A 110.2 . .
C26B C25B H79B 110.2 . .
O8B C26B C25B 109.4(6) . .
O8B C26B H78A 109.8 . .
O8B C26B H78B 109.8 . .
C25B C26B H78A 109.8 . .
C25B C26B H78B 109.8 . .
H78A C26B H78B 108.2 . .
O14 C33 H11A 109.5 . .
O14 C33 H11B 109.5 . .
O14 C33 H11C 109.5 . .
H11A C33 H11B 109.5 . .
H11A C33 H11C 109.5 . .
H11B C33 H11C 109.5 . .
O15 C34 H15A 109.5 . .
O15 C34 H15B 109.5 . .
O15 C34 H15C 109.5 . .
H15A C34 H15B 109.5 . .
H15A C34 H15C 109.5 . .
H15B C34 H15C 109.5 . .
C28B O9B Na1B 95.7(7) . .
C28B O9B C29B 114.1(9) . .
C29B O9B Na1B 113.5(7) . .
O8B C27B H76A 108.0 . .
O8B C27B H76B 108.0 . .
O8B C27B C28B 117.1(9) . .
H76A C27B H76B 107.3 . .
C28B C27B H76A 108.0 . .
C28B C27B H76B 108.0 . .
O9B C28B C27B 109.8(10) . .
O9B C28B H75A 109.7 . .
O9B C28B H75B 109.7 . .
C27B C28B H75A 109.7 . .
C27B C28B H75B 109.7 . .
H75A C28B H75B 108.2 . .
O9B C29B H73A 108.3 . .
O9B C29B H73B 108.3 . .
O9B C29B C30B 116.0(10) . .
H73A C29B H73B 107.4 . .
C30B C29B H73A 108.3 . .
C30B C29B H73B 108.3 . .
O10B C30B C29B 104.1(8) . .
O10B C30B H72A 110.9 . .
O10B C30B H72B 110.9 . .
C29B C30B H72A 110.9 . .
C29B C30B H72B 110.9 . .
H72A C30B H72B 108.9 . .
C28C O9C Na1B 105.7(17) . .
C29C O9C Na1B 115.7(18) . .
C29C O9C C28C 111(2) . .
O8B C27C H76C 113.7 . .
O8B C27C H76D 113.7 . .
H76C C27C H76D 110.9 . .
C28C C27C O8B 90(2) . .
C28C C27C H76C 113.7 . .
C28C C27C H76D 113.7 . .
O9C C28C C27C 102(2) . .
O9C C28C H75C 111.4 . .
O9C C28C H75D 111.4 . .
C27C C28C H75C 111.4 . .
C27C C28C H75D 111.4 . .
H75C C28C H75D 109.3 . .
O9C C29C H73C 109.8 . .
O9C C29C H73D 109.8 . .
O9C C29C C30C 109(2) . .
H73C C29C H73D 108.2 . .
C30C C29C H73C 109.8 . .
C30C C29C H73D 109.8 . .
O10B C30C C29C 117.9(17) . .
O10B C30C H72C 107.8 . .
O10B C30C H72D 107.8 . .
C29C C30C H72C 107.8 . .
C29C C30C H72D 107.8 . .
H72C C30C H72D 107.2 . .
O1A U1A O2A 177.9(2) . .
O1A U1A O3A 90.14(19) . .
O1A U1A O4A 86.71(19) . .
O1A U1A O11 93.73(18) . .
O1A U1A N1A 88.01(18) . .
O1A U1A N2A 86.38(18) . .
O2A U1A O3A 91.99(17) . .
O2A U1A O4A 91.47(17) . .
O2A U1A O11 86.96(17) . .
O2A U1A N1A 92.44(17) . .
O2A U1A N2A 91.95(17) . .
O3A U1A O4A 154.88(14) . .
O3A U1A O11 78.52(16) . .
O3A U1A N1A 70.65(15) . .
O3A U1A N2A 134.19(15) . .
O4A U1A O11 76.84(15) . .
O4A U1A N1A 134.01(15) . .
O4A U1A N2A 70.50(15) . .
O11 U1A N1A 149.13(17) . .
O11 U1A N2A 147.28(16) . .
N2A U1A N1A 63.59(16) . .
O2A Na1A O5A 80.35(15) 2_876 .
O2A Na1A O6A 77.41(14) 2_876 .
O2A Na1A O7A 113.74(16) 2_876 .
O2A Na1A O8A 96.75(16) 2_876 .
O2A Na1A O9A 85.75(16) 2_876 .
O2A Na1A O10A 78.95(15) 2_876 .
O5A Na1A O6A 60.96(13) . .
O7A Na1A O5A 111.90(16) . .
O7A Na1A O6A 59.02(14) . .
O7A Na1A O8A 63.08(15) . .
O7A Na1A O10A 162.94(16) . .
O8A Na1A O5A 172.77(17) . .
O8A Na1A O6A 112.01(16) . .
O8A Na1A O10A 128.96(17) . .
O9A Na1A O5A 120.69(16) . .
O9A Na1A O6A 162.62(16) . .
O9A Na1A O7A 126.36(17) . .
O9A Na1A O8A 65.38(15) . .
O9A Na1A O10A 63.59(14) . .
O10A Na1A O5A 57.21(13) . .
O10A Na1A O6A 116.31(15) . .
O13 Na1A O2A 157.0(2) . 2_876
O13 Na1A O5A 84.26(19) . .
O13 Na1A O6A 109.7(2) . .
O13 Na1A O7A 87.9(2) . .
O13 Na1A O8A 100.4(2) . .
O13 Na1A O9A 87.5(2) . .
O13 Na1A O10A 78.3(2) . .
U1A O2A Na1A 177.3(2) . 2_876
C7A O3A U1A 133.2(4) . .
C14A O4A U1A 128.3(4) . .
C19A O5A Na1A 115.3(3) . .
C19A O5A C21A 116.1(4) . .
C21A O5A Na1A 121.1(3) . .
C22A O6A Na1A 112.1(3) . .
C23A O6A Na1A 103.3(4) . .
C23A O6A C22A 113.8(5) . .
C24A O7A Na1A 124.4(4) . .
C25A O7A Na1A 119.4(4) . .
C25A O7A C24A 110.9(5) . .
C26A O8A Na1A 111.5(4) . .
C27A O8A Na1A 111.7(4) . .
C27A O8A C26A 111.2(6) . .
C28A O9A Na1A 113.0(4) . .
C29A O9A Na1A 114.5(4) . .
C29A O9A C28A 111.9(5) . .
C18A O10A Na1A 117.5(3) . .
C18A O10A C30A 115.2(4) . .
C30A O10A Na1A 115.6(3) . .
U1A O11 H1S 123(7) . .
C31 O11 U1A 122.7(4) . .
C31 O11 H1S 109(7) . .
Na1A O13 H4S 127.7(18) . .
C32 O13 Na1A 123.1(5) . .
C32 O13 H4S 107.5(17) . .
C1A N1A U1A 125.0(4) . .
C1A N1A C15A 118.7(5) . .
C15A N1A U1A 115.7(4) . .
C8A N2A U1A 125.0(4) . .
C8A N2A C16A 117.5(5) . .
C16A N2A U1A 116.2(4) . .
N1A C1A H5 116.8 . .
N1A C1A C2A 126.5(6) . .
C2A C1A H5 116.8 . .
C3A C2A C1A 117.2(6) . .
C3A C2A C7A 119.3(6) . .
C7A C2A C1A 123.4(6) . .
C2A C3A H7 119.1 . .
C4A C3A C2A 121.9(6) . .
C4A C3A H7 119.1 . .
C3A C4A H8 120.8 . .
C3A C4A C5A 118.3(6) . .
C5A C4A H8 120.8 . .
C4A C5A H9 119.6 . .
C6A C5A C4A 120.9(6) . .
C6A C5A H9 119.6 . .
C5A C6A H10 119.3 . .
C5A C6A C7A 121.4(6) . .
C7A C6A H10 119.3 . .
O3A C7A C2A 121.4(6) . .
O3A C7A C6A 120.3(6) . .
C6A C7A C2A 118.3(6) . .
N2A C8A H14 117.0 . .
N2A C8A C9A 126.0(6) . .
C9A C8A H14 117.0 . .
C10A C9A C8A 116.6(6) . .
C10A C9A C14A 119.5(6) . .
C14A C9A C8A 123.8(6) . .
C9A C10A H16 119.7 . .
C11A C10A C9A 120.6(6) . .
C11A C10A H16 119.7 . .
C10A C11A H17 120.3 . .
C12A C11A C10A 119.4(6) . .
C12A C11A H17 120.3 . .
C11A C12A H18 119.6 . .
C13A C12A C11A 120.8(6) . .
C13A C12A H18 119.6 . .
C12A C13A H19 119.3 . .
C12A C13A C14A 121.5(6) . .
C14A C13A H19 119.3 . .
O4A C14A C9A 120.9(5) . .
O4A C14A C13A 121.1(5) . .
C13A C14A C9A 118.0(6) . .
C16A C15A N1A 116.6(5) . .
C16A C15A C20A 119.7(5) . .
C20A C15A N1A 123.6(5) . .
C15A C16A N2A 117.6(5) . .
C15A C16A C17A 121.0(5) . .
C17A C16A N2A 121.3(5) . .
C16A C17A H24 120.5 . .
C18A C17A C16A 119.0(6) . .
C18A C17A H24 120.5 . .
O10A C18A C17A 124.2(5) . .
O10A C18A C19A 115.6(5) . .
C17A C18A C19A 120.2(5) . .
O5A C19A C18A 115.1(5) . .
O5A C19A C20A 124.5(5) . .
C20A C19A C18A 120.3(5) . .
C15A C20A H27 120.2 . .
C19A C20A C15A 119.7(5) . .
C19A C20A H27 120.2 . .
O5A C21A H29A 110.3 . .
O5A C21A H29B 110.3 . .
O5A C21A C22A 107.1(5) . .
H29A C21A H29B 108.6 . .
C22A C21A H29A 110.3 . .
C22A C21A H29B 110.3 . .
O6A C22A C21A 113.5(5) . .
O6A C22A H30A 108.9 . .
O6A C22A H30B 108.9 . .
C21A C22A H30A 108.9 . .
C21A C22A H30B 108.9 . .
H30A C22A H30B 107.7 . .
O6A C23A H32A 110.5 . .
O6A C23A H32B 110.5 . .
O6A C23A C24A 106.3(5) . .
H32A C23A H32B 108.7 . .
C24A C23A H32A 110.5 . .
C24A C23A H32B 110.5 . .
O7A C24A C23A 107.9(5) . .
O7A C24A H33A 110.1 . .
O7A C24A H33B 110.1 . .
C23A C24A H33A 110.1 . .
C23A C24A H33B 110.1 . .
H33A C24A H33B 108.4 . .
O7A C25A H35A 110.2 . .
O7A C25A H35B 110.2 . .
O7A C25A C26A 107.7(6) . .
H35A C25A H35B 108.5 . .
C26A C25A H35A 110.2 . .
C26A C25A H35B 110.2 . .
O8A C26A C25A 109.4(6) . .
O8A C26A H36A 109.8 . .
O8A C26A H36B 109.8 . .
C25A C26A H36A 109.8 . .
C25A C26A H36B 109.8 . .
H36A C26A H36B 108.2 . .
O8A C27A H38A 109.9 . .
O8A C27A H38B 109.9 . .
O8A C27A C28A 108.9(6) . .
H38A C27A H38B 108.3 . .
C28A C27A H38A 109.9 . .
C28A C27A H38B 109.9 . .
O9A C28A C27A 107.2(6) . .
O9A C28A H39A 110.3 . .
O9A C28A H39B 110.3 . .
C27A C28A H39A 110.3 . .
C27A C28A H39B 110.3 . .
H39A C28A H39B 108.5 . .
O9A C29A H41A 110.1 . .
O9A C29A H41B 110.0 . .
O9A C29A C30A 108.2(5) . .
H41A C29A H41B 108.4 . .
C30A C29A H41A 110.0 . .
C30A C29A H41B 110.0 . .
O10A C30A C29A 106.8(5) . .
O10A C30A H42A 110.4 . .
O10A C30A H42B 110.4 . .
C29A C30A H42A 110.4 . .
C29A C30A H42B 110.4 . .
H42A C30A H42B 108.6 . .
O11 C31 H2SA 109.5 . .
O11 C31 H2SB 109.5 . .
O11 C31 H2SC 109.5 . .
H2SA C31 H2SB 109.5 . .
H2SA C31 H2SC 109.5 . .
H2SB C31 H2SC 109.5 . .
O13 C32 H5SA 109.5 . .
O13 C32 H5SB 109.5 . .
O13 C32 H5SC 109.5 . .
H5SA C32 H5SB 109.5 . .
H5SA C32 H5SC 109.5 . .
H5SB C32 H5SC 109.5 . .
C36 O17 H6S 109.5 . .
O17 C36 H7SA 109.5 . .
O17 C36 H7SB 109.5 . .
O17 C36 H7SC 109.5 . .
H7SA C36 H7SB 109.5 . .
H7SA C36 H7SC 109.5 . .
H7SB C36 H7SC 109.5 . .
C35 O16 H12S 109.5 . .
O16 C35 H13A 109.5 . .
O16 C35 H13B 109.5 . .
O16 C35 H13C 109.5 . .
H13A C35 H13B 109.5 . .
H13A C35 H13C 109.5 . .
H13B C35 H13C 109.5 . .
C37 O18 H8S 109.5 . .
O18 C37 H9SA 109.5 . .
O18 C37 H9SB 109.5 . .
O18 C37 H9SC 109.5 . .
H9SA C37 H9SB 109.5 . .
H9SA C37 H9SC 109.5 . .
H9SB C37 H9SC 109.5 . .
H16A O19 H16B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1B O1B 1.773(4) .
U1B O2B 1.788(4) .
U1B O3B 2.334(4) .
U1B O4B 2.244(4) .
U1B O12 2.460(4) .
U1B N1B 2.543(5) .
U1B N2B 2.555(5) .
Na1B O5B 2.682(5) .
Na1B O6B 2.592(5) .
Na1B O7B 2.711(6) .
Na1B O8B 2.476(6) .
Na1B O10B 2.823(5) .
Na1B O14 2.317(6) .
Na1B O15 2.312(6) .
Na1B O9B 3.019(11) .
Na1B O9C 2.80(3) .
O3B C7B 1.335(7) .
O4B C14B 1.319(8) .
O5B C19B 1.363(8) .
O5B C21B 1.441(8) .
O6B C22B 1.422(8) .
O6B C23B 1.431(7) .
O7B C24B 1.412(9) .
O7B C25B 1.431(9) .
O8B C26B 1.416(7) .
O8B C27B 1.427(7) .
O8B C27C 1.50(2) .
O10B C18B 1.370(8) .
O10B C30B 1.426(8) .
O10B C30C 1.447(10) .
O12 H3SA 0.8946 .
O12 H3SB 0.8928 .
O14 H10S 0.72(9) .
O14 C33 1.405(10) .
O15 H14S 0.81(10) .
O15 C34 1.412(10) .
N1B C1B 1.288(8) .
N1B C15B 1.420(8) .
N2B C8B 1.275(8) .
N2B C16B 1.413(8) .
C1B H57 0.9500 .
C1B C2B 1.442(9) .
C2B C3B 1.409(9) .
C2B C7B 1.423(8) .
C3B H59 0.9500 .
C3B C4B 1.378(9) .
C4B H60 0.9500 .
C4B C5B 1.398(9) .
C5B H61 0.9500 .
C5B C6B 1.381(9) .
C6B H62 0.9500 .
C6B C7B 1.401(9) .
C8B H48 0.9500 .
C8B C9B 1.457(9) .
C9B C10B 1.414(10) .
C9B C14B 1.421(9) .
C10B H50 0.9500 .
C10B C11B 1.370(10) .
C11B H51 0.9500 .
C11B C12B 1.381(10) .
C12B H52 0.9500 .
C12B C13B 1.383(10) .
C13B H53 0.9500 .
C13B C14B 1.393(9) .
C15B C16B 1.398(9) .
C15B C20B 1.397(9) .
C16B C17B 1.394(9) .
C17B H70 0.9500 .
C17B C18B 1.393(9) .
C18B C19B 1.395(10) .
C19B C20B 1.387(9) .
C20B H67 0.9500 .
C21B H85A 0.9900 .
C21B H85B 0.9900 .
C21B C22B 1.500(9) .
C22B H84A 0.9900 .
C22B H84B 0.9900 .
C23B H82A 0.9900 .
C23B H82B 0.9900 .
C23B C24B 1.510(10) .
C24B H81A 0.9900 .
C24B H81B 0.9900 .
C25B H79A 0.9900 .
C25B H79B 0.9900 .
C25B C26B 1.480(13) .
C26B H78A 0.9900 .
C26B H78B 0.9900 .
C33 H11A 0.9800 .
C33 H11B 0.9800 .
C33 H11C 0.9800 .
C34 H15A 0.9800 .
C34 H15B 0.9800 .
C34 H15C 0.9800 .
O9B C28B 1.385(7) .
O9B C29B 1.432(8) .
C27B H76A 0.9900 .
C27B H76B 0.9900 .
C27B C28B 1.515(9) .
C28B H75A 0.9900 .
C28B H75B 0.9900 .
C29B H73A 0.9900 .
C29B H73B 0.9900 .
C29B C30B 1.502(9) .
C30B H72A 0.9900 .
C30B H72B 0.9900 .
O9C C28C 1.418(10) .
O9C C29C 1.403(10) .
C27C H76C 0.9900 .
C27C H76D 0.9900 .
C27C C28C 1.498(10) .
C28C H75C 0.9900 .
C28C H75D 0.9900 .
C29C H73C 0.9900 .
C29C H73D 0.9900 .
C29C C30C 1.518(10) .
C30C H72C 0.9900 .
C30C H72D 0.9900 .
U1A O1A 1.778(4) .
U1A O2A 1.793(4) .
U1A O3A 2.232(4) .
U1A O4A 2.322(4) .
U1A O11 2.459(4) .
U1A N1A 2.566(5) .
U1A N2A 2.530(5) .
Na1A O2A 2.431(5) 2_876
Na1A O5A 2.732(5) .
Na1A O6A 2.838(5) .
Na1A O7A 2.604(5) .
Na1A O8A 2.624(5) .
Na1A O9A 2.524(5) .
Na1A O10A 2.655(5) .
Na1A O13 2.337(6) .
O2A Na1A 2.431(5) 2_876
O3A C7A 1.332(7) .
O4A C14A 1.328(7) .
O5A C19A 1.373(7) .
O5A C21A 1.436(7) .
O6A C22A 1.436(7) .
O6A C23A 1.428(7) .
O7A C24A 1.417(8) .
O7A C25A 1.411(8) .
O8A C26A 1.423(8) .
O8A C27A 1.412(9) .
O9A C28A 1.421(8) .
O9A C29A 1.420(8) .
O10A C18A 1.364(7) .
O10A C30A 1.445(7) .
O11 H1S 0.71(8) .
O11 C31 1.445(9) .
O13 H4S 0.877(10) .
O13 C32 1.389(10) .
N1A C1A 1.300(8) .
N1A C15A 1.427(7) .
N2A C8A 1.293(8) .
N2A C16A 1.416(7) .
C1A H5 0.9500 .
C1A C2A 1.450(9) .
C2A C3A 1.399(9) .
C2A C7A 1.405(9) .
C3A H7 0.9500 .
C3A C4A 1.378(9) .
C4A H8 0.9500 .
C4A C5A 1.392(10) .
C5A H9 0.9500 .
C5A C6A 1.373(9) .
C6A H10 0.9500 .
C6A C7A 1.396(9) .
C8A H14 0.9500 .
C8A C9A 1.437(8) .
C9A C10A 1.412(9) .
C9A C14A 1.428(9) .
C10A H16 0.9500 .
C10A C11A 1.388(9) .
C11A H17 0.9500 .
C11A C12A 1.386(10) .
C12A H18 0.9500 .
C12A C13A 1.386(9) .
C13A H19 0.9500 .
C13A C14A 1.392(8) .
C15A C16A 1.389(9) .
C15A C20A 1.396(8) .
C16A C17A 1.398(8) .
C17A H24 0.9500 .
C17A C18A 1.384(8) .
C18A C19A 1.408(8) .
C19A C20A 1.382(8) .
C20A H27 0.9500 .
C21A H29A 0.9900 .
C21A H29B 0.9900 .
C21A C22A 1.520(8) .
C22A H30A 0.9900 .
C22A H30B 0.9900 .
C23A H32A 0.9900 .
C23A H32B 0.9900 .
C23A C24A 1.513(9) .
C24A H33A 0.9900 .
C24A H33B 0.9900 .
C25A H35A 0.9900 .
C25A H35B 0.9900 .
C25A C26A 1.500(10) .
C26A H36A 0.9900 .
C26A H36B 0.9900 .
C27A H38A 0.9900 .
C27A H38B 0.9900 .
C27A C28A 1.491(11) .
C28A H39A 0.9900 .
C28A H39B 0.9900 .
C29A H41A 0.9900 .
C29A H41B 0.9900 .
C29A C30A 1.500(8) .
C30A H42A 0.9900 .
C30A H42B 0.9900 .
C31 H2SA 0.9800 .
C31 H2SB 0.9800 .
C31 H2SC 0.9800 .
C32 H5SA 0.9800 .
C32 H5SB 0.9800 .
C32 H5SC 0.9800 .
O17 H6S 0.8400 .
O17 C36 1.380(9) .
C36 H7SA 0.9800 .
C36 H7SB 0.9800 .
C36 H7SC 0.9800 .
O16 H12S 0.8400 .
O16 C35 1.400(10) .
C35 H13A 0.9800 .
C35 H13B 0.9800 .
C35 H13C 0.9800 .
O18 H8S 0.8400 .
O18 C37 1.405(14) .
C37 H9SA 0.9800 .
C37 H9SB 0.9800 .
C37 H9SC 0.9800 .
O19 H16A 0.8700 .
O19 H16B 0.8701 .
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
U1B O3B C7B C2B 47.1(8)
U1B O3B C7B C6B -133.8(5)
U1B O4B C14B C9B -42.2(8)
U1B O4B C14B C13B 140.6(5)
U1B N1B C1B C2B -13.4(9)
U1B N1B C15B C16B -31.1(6)
U1B N1B C15B C20B 150.0(5)
U1B N2B C8B C9B 17.6(9)
U1B N2B C16B C15B 22.6(7)
U1B N2B C16B C17B -156.5(5)
Na1B O5B C19B C18B -45.1(6)
Na1B O5B C19B C20B 134.7(6)
Na1B O5B C21B C22B 36.2(6)
Na1B O6B C22B C21B 60.4(6)
Na1B O6B C23B C24B -49.8(6)
Na1B O7B C24B C23B -50.2(6)
Na1B O7B C25B C26B 60.6(6)
Na1B O8B C26B C25B 28.6(9)
Na1B O8B C27B C28B -5.0(16)
Na1B O8B C27C C28C 42(3)
Na1B O10B C18B C17B -142.4(6)
Na1B O10B C18B C19B 39.0(7)
Na1B O10B C30B C29B 60.9(10)
Na1B O10B C30C C29C -33(3)
Na1B O9B C28B C27B 60.6(9)
Na1B O9B C29B C30B 29.5(12)
Na1B O9C C28C C27C 76(2)
Na1B O9C C29C C30C -47(2)
O5B C19B C20B C15B 179.4(6)
O5B C21B C22B O6B -62.8(7)
O6B C23B C24B O7B 65.9(7)
O7B C25B C26B O8B -61.7(8)
O8B C27B C28B O9B -48.3(16)
O8B C27C C28C O9C -69(3)
O10B C18B C19B O5B 1.3(9)
O10B C18B C19B C20B -178.5(6)
N1B C1B C2B C3B 165.2(6)
N1B C1B C2B C7B -16.7(10)
N1B C15B C16B N2B 5.5(8)
N1B C15B C16B C17B -175.3(5)
N1B C15B C20B C19B 176.5(6)
N2B C8B C9B C10B -172.2(7)
N2B C8B C9B C14B 15.4(11)
N2B C16B C17B C18B 177.5(6)
C1B N1B C15B C16B 138.2(6)
C1B N1B C15B C20B -40.6(8)
C1B C2B C3B C4B 178.6(7)
C1B C2B C7B O3B 2.1(10)
C1B C2B C7B C6B -177.1(6)
C2B C3B C4B C5B -0.4(11)
C3B C2B C7B O3B -179.9(6)
C3B C2B C7B C6B 1.0(9)
C3B C4B C5B C6B -0.9(11)
C4B C5B C6B C7B 2.3(11)
C5B C6B C7B O3B 178.5(6)
C5B C6B C7B C2B -2.3(10)
C7B C2B C3B C4B 0.4(10)
C8B N2B C16B C15B -149.9(6)
C8B N2B C16B C17B 31.0(9)
C8B C9B C10B C11B -171.5(7)
C8B C9B C14B O4B -7.6(10)
C8B C9B C14B C13B 169.8(6)
C9B C10B C11B C12B 0.6(12)
C10B C9B C14B O4B -179.8(6)
C10B C9B C14B C13B -2.5(10)
C10B C11B C12B C13B -0.9(11)
C11B C12B C13B C14B -0.6(11)
C12B C13B C14B O4B 179.6(6)
C12B C13B C14B C9B 2.2(10)
C14B C9B C10B C11B 1.1(11)
C15B N1B C1B C2B 178.6(6)
C15B C16B C17B C18B -1.6(10)
C16B N2B C8B C9B -170.6(6)
C16B C15B C20B C19B -2.3(9)
C16B C17B C18B O10B 179.9(6)
C16B C17B C18B C19B -1.6(10)
C17B C18B C19B O5B -177.4(6)
C17B C18B C19B C20B 2.8(10)
C18B O10B C30B C29B -85.9(11)
C18B O10B C30C C29C -159(2)
C18B C19B C20B C15B -0.9(9)
C19B O5B C21B C22B 176.6(5)
C20B C15B C16B N2B -175.6(5)
C20B C15B C16B C17B 3.5(9)
C21B O5B C19B C18B 174.1(6)
C21B O5B C19B C20B -6.1(9)
C22B O6B C23B C24B 177.3(6)
C23B O6B C22B C21B -165.1(6)
C24B O7B C25B C26B -177.4(6)
C25B O7B C24B C23B -167.5(6)
C26B O8B C27B C28B -164.7(10)
C26B O8B C27C C28C -133.8(15)
O9B C29B C30B O10B -57.8(13)
C27B O8B C26B C25B -171.9(9)
C27B O8B C27C C28C -4(4)
C28B O9B C29B C30B -78.7(14)
C29B O9B C28B C27B 179.5(11)
C30B O10B C18B C17B 6.5(12)
C30B O10B C18B C19B -172.0(8)
C30B O10B C30C C29C 77(3)
O9C C29C C30C O10B 55(4)
C27C O8B C26B C25B -154.6(15)
C27C O8B C27B C28B 138(6)
C28C O9C C29C C30C -167(2)
C29C O9C C28C C27C -158(2)
C30C O10B C18B C17B -15.9(18)
C30C O10B C18B C19B 165.5(16)
C30C O10B C30B C29B -19(3)
U1A O3A C7A C2A 45.2(8)
U1A O3A C7A C6A -137.0(5)
U1A O4A C14A C9A -44.8(7)
U1A O4A C14A C13A 135.5(5)
U1A N1A C1A C2A -14.4(9)
U1A N1A C15A C16A -22.4(6)
U1A N1A C15A C20A 160.3(4)
U1A N2A C8A C9A 16.0(8)
U1A N2A C16A C15A 27.3(6)
U1A N2A C16A C17A -154.7(4)
Na1A O5A C19A C18A -32.6(6)
Na1A O5A C19A C20A 148.4(5)
Na1A O5A C21A C22A 39.5(6)
Na1A O6A C22A C21A 47.6(6)
Na1A O6A C23A C24A 67.6(5)
Na1A O7A C24A C23A 15.4(7)
Na1A O7A C25A C26A -33.1(6)
Na1A O8A C26A C25A -55.7(6)
Na1A O8A C27A C28A 44.0(7)
Na1A O9A C28A C27A 53.6(7)
Na1A O9A C29A C30A -57.9(6)
Na1A O10A C18A C17A -145.3(5)
Na1A O10A C18A C19A 35.9(6)
Na1A O10A C30A C29A -35.7(6)
O5A C19A C20A C15A 179.5(5)
O5A C21A C22A O6A -57.5(7)
O6A C23A C24A O7A -57.6(6)
O7A C25A C26A O8A 58.2(7)
O8A C27A C28A O9A -65.5(8)
O9A C29A C30A O10A 60.2(6)
O10A C18A C19A O5A -0.9(7)
O10A C18A C19A C20A 178.2(5)
N1A C1A C2A C3A 172.6(6)
N1A C1A C2A C7A -11.8(11)
N1A C15A C16A N2A -2.9(8)
N1A C15A C16A C17A 179.1(5)
N1A C15A C20A C19A 178.7(5)
N2A C8A C9A C10A -166.0(6)
N2A C8A C9A C14A 17.7(10)
N2A C16A C17A C18A -174.6(5)
C1A N1A C15A C16A 149.0(6)
C1A N1A C15A C20A -28.3(8)
C1A C2A C3A C4A 175.9(7)
C1A C2A C7A O3A 1.2(10)
C1A C2A C7A C6A -176.6(6)
C2A C3A C4A C5A 1.2(11)
C3A C2A C7A O3A 176.7(6)
C3A C2A C7A C6A -1.1(10)
C3A C4A C5A C6A -1.6(11)
C4A C5A C6A C7A 0.7(11)
C5A C6A C7A O3A -177.1(6)
C5A C6A C7A C2A 0.7(10)
C7A C2A C3A C4A 0.1(11)
C8A N2A C16A C15A -140.3(6)
C8A N2A C16A C17A 37.7(8)
C8A C9A C10A C11A -178.1(6)
C8A C9A C14A O4A -5.6(9)
C8A C9A C14A C13A 174.1(6)
C9A C10A C11A C12A 3.7(9)
C10A C9A C14A O4A 178.2(5)
C10A C9A C14A C13A -2.1(9)
C10A C11A C12A C13A -2.1(10)
C11A C12A C13A C14A -1.7(10)
C12A C13A C14A O4A -176.5(6)
C12A C13A C14A C9A 3.8(9)
C14A C9A C10A C11A -1.6(9)
C15A N1A C1A C2A 175.1(6)
C15A C16A C17A C18A 3.3(9)
C16A N2A C8A C9A -177.7(6)
C16A C15A C20A C19A 1.5(8)
C16A C17A C18A O10A -180.0(5)
C16A C17A C18A C19A -1.2(9)
C17A C18A C19A O5A -179.8(5)
C17A C18A C19A C20A -0.7(9)
C18A O10A C30A C29A -178.0(5)
C18A C19A C20A C15A 0.5(9)
C19A O5A C21A C22A -172.1(5)
C20A C15A C16A N2A 174.5(5)
C20A C15A C16A C17A -3.5(9)
C21A O5A C19A C18A 177.2(5)
C21A O5A C19A C20A -1.8(8)
C22A O6A C23A C24A -170.6(5)
C23A O6A C22A C21A -69.3(7)
C24A O7A C25A C26A 171.6(5)
C25A O7A C24A C23A 169.1(5)
C26A O8A C27A C28A 169.3(6)
C27A O8A C26A C25A 178.9(6)
C28A O9A C29A C30A 171.8(5)
C29A O9A C28A C27A -175.4(6)
C30A O10A C18A C17A -3.8(8)
C30A O10A C18A C19A 177.3(5)
