#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:16:17 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/39/1553970.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_1553970
loop_
_publ_author_name
'Zhang, Yao'
'Yu, Shang-Bo'
'Yang, Bo'
'Wang, Hui'
'Zhang, Dan-Wei'
'Li, Zhan-Ting'
_publ_section_title
;
 Ion-pair electrostatic attraction-enhanced donor--acceptor interactions
 between the prototypic 1,4-dialkoxybenzene-viologen binding mode in water
;
_journal_issue                   6
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1039
_journal_paper_doi               10.1039/C7QO01126A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C64 H100 N4 Na4 O46'
_chemical_formula_weight         1753.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-01 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.1560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.1539(5)
_cell_length_b                   14.0671(3)
_cell_length_c                   24.2333(7)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.66
_cell_volume                     8024.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42503
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.660
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.329
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1475P)²+94.2026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2954
_refine_ls_wR_factor_ref         0.3094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5690
_reflns_number_total             7081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qo01126a2.cif
_cod_data_source_block           ta_a
_cod_original_cell_volume        8024.3(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1553970
_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   0.745
_shelx_estimated_absorpt_t_max   0.806
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Na1 Na 0.25310(9) 0.70665(18) 0.70731(12) 0.0441(6) Uani 1 1 d . .
Na2 Na 0.34268(12) 0.5584(2) 0.86557(13) 0.0584(8) Uani 1 1 d . .
N1 N 0.60097(18) 0.1389(3) 0.9272(2) 0.0281(9) Uani 1 1 d . .
N2 N 0.5995(2) 0.6350(3) 0.9278(3) 0.0384(11) Uani 1 1 d . .
O1 O 0.53348(14) 0.4671(2) 0.94049(16) 0.0281(8) Uani 1 1 d . .
O2 O 0.3959(2) 0.4135(4) 0.8929(3) 0.0650(14) Uani 1 1 d . .
O3 O 0.4766(2) 0.3245(4) 0.9473(3) 0.0788(19) Uani 1 1 d . .
O4 O 0.59062(13) 0.3114(2) 0.77838(16) 0.0225(7) Uani 1 1 d . .
O5 O 0.63554(15) 0.4783(2) 0.7732(2) 0.0334(8) Uani 1 1 d . .
O6 O 0.72082(15) 0.4125(3) 0.8197(2) 0.0384(9) Uani 1 1 d . .
O7 O 0.33030(15) 0.8099(3) 0.57728(18) 0.0334(8) Uani 1 1 d . .
O8 O 0.2740(2) 0.8461(4) 0.6733(3) 0.0589(13) Uani 1 1 d . .
O9 O 0.2921(2) 0.9495(3) 0.6180(3) 0.0567(13) Uani 1 1 d . .
O10 O 0.54685(14) 0.9547(2) 0.70144(17) 0.0257(7) Uani 1 1 d . .
O11 O 0.58774(16) 0.7896(3) 0.6867(2) 0.0373(9) Uani 1 1 d . .
O12 O 0.60402(19) 0.8587(3) 0.6165(2) 0.0436(10) Uani 1 1 d . .
O13 O 0.34234(15) 0.6327(3) 0.77699(19) 0.0299(8) Uani 1 1 d D .
O14 O 0.22718(18) 0.5834(3) 0.6169(2) 0.0443(10) Uani 1 1 d D .
O15 O 0.28436(18) 0.7678(3) 0.8190(2) 0.0477(11) Uani 1 1 d D .
O16 O 0.1592(3) 0.7351(7) 0.6590(4) 0.131(3) Uani 1 1 d . U
O17 O 0.40697(17) 0.6753(3) 0.9413(2) 0.0431(10) Uani 1 1 d D .
O18 O 0.2571(2) 0.4889(5) 0.7731(3) 0.0739(16) Uani 1 1 d . .
O19 O 0.2742(3) 0.6019(4) 0.8914(3) 0.0772(17) Uani 1 1 d . .
C1 C 0.5445(2) 0.4251(3) 0.8980(2) 0.0218(9) Uani 1 1 d . .
C2 C 0.50527(19) 0.4156(3) 0.8283(2) 0.0211(9) Uani 1 1 d . .
H2 H 0.4669 0.4333 0.8073 0.025 Uiso 1 1 calc R U
C3 C 0.52133(18) 0.3801(3) 0.7879(2) 0.0184(9) Uani 1 1 d . .
C4 C 0.57793(19) 0.3516(3) 0.8198(2) 0.0200(9) Uani 1 1 d . .
C5 C 0.61662(19) 0.3598(3) 0.8900(3) 0.0252(10) Uani 1 1 d . .
H5 H 0.6549 0.3406 0.9116 0.030 Uiso 1 1 calc R U
C6 C 0.6003(2) 0.3955(3) 0.9291(2) 0.0254(10) Uani 1 1 d . .
H6 H 0.6272 0.3999 0.9773 0.030 Uiso 1 1 calc R U
C7 C 0.4763(2) 0.4829(4) 0.9144(3) 0.0372(13) Uani 1 1 d . .
H7A H 0.4552 0.5035 0.8662 0.045 Uiso 1 1 calc R U
H7B H 0.4747 0.5354 0.9404 0.045 Uiso 1 1 calc R U
C8 C 0.4472(2) 0.3986(6) 0.9176(3) 0.0532(18) Uani 1 1 d . .
C9 C 0.64818(19) 0.3123(3) 0.8007(3) 0.0263(10) Uani 1 1 d . .
H9A H 0.6519 0.2678 0.7719 0.032 Uiso 1 1 calc R U
H9B H 0.6729 0.2887 0.8483 0.032 Uiso 1 1 calc R U
C10 C 0.6692(2) 0.4100(4) 0.7976(3) 0.0268(10) Uani 1 1 d . .
C11 C 0.3846(2) 0.8470(3) 0.6116(3) 0.0254(10) Uani 1 1 d . .
C12 C 0.4236(2) 0.8514(3) 0.6820(2) 0.0224(10) Uani 1 1 d . .
H12 H 0.4127 0.8316 0.7102 0.027 Uiso 1 1 calc R U
C13 C 0.4790(2) 0.8849(3) 0.7121(2) 0.0214(9) Uani 1 1 d . .
C14 C 0.4938(2) 0.9158(3) 0.6699(2) 0.0221(10) Uani 1 1 d . .
C15 C 0.4540(2) 0.9131(3) 0.5989(3) 0.0268(10) Uani 1 1 d . .
H15 H 0.4642 0.9350 0.5704 0.032 Uiso 1 1 calc R U
C16 C 0.3996(2) 0.8784(4) 0.5699(3) 0.0276(10) Uani 1 1 d . .
H16 H 0.3728 0.8761 0.5216 0.033 Uiso 1 1 calc R U
C17 C 0.3098(2) 0.7840(4) 0.6164(3) 0.0357(12) Uani 1 1 d . .
H17C H 0.3401 0.7488 0.6576 0.043 Uiso 1 1 calc R U
H17D H 0.2771 0.7404 0.5888 0.043 Uiso 1 1 calc R U
C18 C 0.2914(3) 0.8687(5) 0.6388(3) 0.0444(15) Uani 1 1 d . .
C19 C 0.5718(2) 0.9571(3) 0.6656(3) 0.0279(11) Uani 1 1 d . .
H19A H 0.6059 0.9982 0.6910 0.033 Uiso 1 1 calc R U
H19B H 0.5445 0.9861 0.6201 0.033 Uiso 1 1 calc R U
C20 C 0.5889(2) 0.8591(4) 0.6561(3) 0.0275(11) Uani 1 1 d . .
C21 C 0.5474(2) 0.1684(4) 0.8993(3) 0.0317(11) Uani 1 1 d . .
H21 H 0.5377 0.1916 0.9280 0.038 Uiso 1 1 calc R U
C22 C 0.5070(2) 0.1652(3) 0.8300(3) 0.0293(11) Uani 1 1 d . .
H22 H 0.4692 0.1851 0.8108 0.035 Uiso 1 1 calc R U
C23 C 0.5212(2) 0.1328(3) 0.7875(3) 0.0260(10) Uani 1 1 d . .
C24 C 0.5767(2) 0.1018(3) 0.8179(3) 0.0277(11) Uani 1 1 d . .
H24 H 0.5876 0.0787 0.7904 0.033 Uiso 1 1 calc R U
C25 C 0.6156(2) 0.1046(3) 0.8879(3) 0.0297(11) Uani 1 1 d . .
H25 H 0.6532 0.0820 0.9086 0.036 Uiso 1 1 calc R U
C26 C 0.6438(3) 0.1448(4) 1.0018(3) 0.0391(13) Uani 1 1 d . .
H26A H 0.6246 0.1508 1.0239 0.059 Uiso 1 1 calc R U
H26B H 0.6680 0.2004 1.0129 0.059 Uiso 1 1 calc R U
H26C H 0.6672 0.0871 1.0181 0.059 Uiso 1 1 calc R U
C27 C 0.6146(2) 0.6032(4) 0.8879(3) 0.0379(13) Uani 1 1 d . .
H27 H 0.6522 0.5809 0.9086 0.045 Uiso 1 1 calc R U
C28 C 0.5766(2) 0.6029(3) 0.8185(3) 0.0339(12) Uani 1 1 d . .
H28 H 0.5880 0.5816 0.7911 0.041 Uiso 1 1 calc R U
C29 C 0.5210(2) 0.6338(3) 0.7876(3) 0.0311(11) Uani 1 1 d . .
C30 C 0.5060(2) 0.6649(4) 0.8296(3) 0.0350(13) Uani 1 1 d . .
H30 H 0.4684 0.6857 0.8101 0.042 Uiso 1 1 calc R U
C31 C 0.5458(3) 0.6655(4) 0.8990(3) 0.0388(13) Uani 1 1 d . .
H31 H 0.5355 0.6876 0.9274 0.047 Uiso 1 1 calc R U
C32 C 0.6413(3) 0.6366(5) 1.0023(4) 0.0541(17) Uani 1 1 d . .
H32A H 0.6610 0.6980 1.0164 0.081 Uiso 1 1 calc R U
H32B H 0.6690 0.5854 1.0163 0.081 Uiso 1 1 calc R U
H32C H 0.6220 0.6275 1.0239 0.081 Uiso 1 1 calc R U
O20 O 0.24876(19) 0.9731(4) 0.4782(2) 0.0468(10) Uani 1 1 d D .
O21 O 0.24839(19) 0.6590(4) 0.9784(3) 0.0528(12) Uani 1 1 d D .
O22 O 0.3840(2) 0.0370(4) 0.9259(3) 0.0569(12) Uani 1 1 d D .
O23 O 0.4857(3) 0.1349(5) 0.9798(3) 0.089(2) Uani 1 1 d . .
H13A H 0.367(3) 0.678(4) 0.792(4) 0.06(2) Uiso 1 1 d D .
H13B H 0.350(3) 0.588(4) 0.758(4) 0.06(2) Uiso 1 1 d D .
H15A H 0.266(3) 0.811(4) 0.826(4) 0.05(2) Uiso 1 1 d D .
H15B H 0.316(2) 0.803(5) 0.836(4) 0.06(2) Uiso 1 1 d D .
H17A H 0.409(3) 0.732(4) 0.926(3) 0.05(2) Uiso 1 1 d D .
H17B H 0.443(2) 0.675(5) 0.979(3) 0.07(2) Uiso 1 1 d D .
H20A H 0.264(3) 0.961(5) 0.518(2) 0.038(18) Uiso 1 1 d D .
H20B H 0.255(4) 0.955(7) 0.452(4) 0.09(4) Uiso 1 1 d D .
H14A H 0.245(4) 0.524(5) 0.636(5) 0.10(3) Uiso 1 1 d D .
H14B H 0.191(2) 0.559(8) 0.593(6) 0.156 Uiso 1 1 d D U
H22B H 0.390(4) -0.015(5) 0.909(5) 0.11(4) Uiso 1 1 d D .
H21A H 0.261(4) 0.647(6) 0.954(4) 0.08(3) Uiso 1 1 d D .
H21B H 0.243(6) 0.718(4) 0.981(7) 0.14(5) Uiso 1 1 d D .
H22A H 0.406(7) 0.084(7) 0.923(9) 0.209 Uiso 1 1 d 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O16 Na1 O8 98.9(3) .
O16 Na1 O13 158.1(3) .
O8 Na1 O13 102.48(17) .
O16 Na1 O15 93.2(2) .
O8 Na1 O15 95.2(2) .
O13 Na1 O15 80.13(15) .
O16 Na1 O14 91.2(2) .
O8 Na1 O14 105.98(19) .
O13 Na1 O14 87.56(15) .
O15 Na1 O14 157.39(19) .
O16 Na1 Na2 121.4(3) .
O8 Na1 Na2 131.05(16) .
O13 Na1 Na2 37.89(10) .
O15 Na1 Na2 58.92(13) .
O14 Na1 Na2 100.14(13) .
O17 Na2 O18 159.6(3) .
O17 Na2 O13 88.51(17) .
O18 Na2 O13 83.46(19) .
O17 Na2 O2 106.9(2) .
O18 Na2 O2 93.3(2) .
O13 Na2 O2 106.22(18) .
O17 Na2 O19 91.2(2) .
O18 Na2 O19 77.7(2) .
O13 Na2 O19 122.7(2) .
O2 Na2 O19 128.3(2) .
O17 Na2 Na1 99.37(14) .
O18 Na2 Na1 63.41(18) .
O13 Na2 Na1 37.28(10) .
O2 Na2 Na1 134.41(16) .
O19 Na2 Na1 86.72(17) .
C25 N1 C21 120.9(5) .
C25 N1 C26 119.8(4) .
C21 N1 C26 119.3(4) .
C27 N2 C31 120.1(5) .
C27 N2 C32 119.9(5) .
C31 N2 C32 120.0(5) .
C1 O1 C7 117.9(4) .
C8 O2 Na2 131.6(5) .
C4 O4 C9 118.8(4) .
C11 O7 C17 118.2(4) .
C18 O8 Na1 137.9(5) .
C14 O10 C19 118.9(4) .
Na1 O13 Na2 104.83(16) .
Na1 O13 H13A 106(5) .
Na2 O13 H13A 112(5) .
Na1 O13 H13B 117(5) .
Na2 O13 H13B 107(5) .
H13A O13 H13B 110(6) .
Na1 O14 H14A 112(6) .
Na1 O14 H14B 117(8) .
H14A O14 H14B 94(6) .
Na1 O15 H15A 125(5) .
Na1 O15 H15B 109(5) .
H15A O15 H15B 96(5) .
Na2 O17 H17A 121(4) .
Na2 O17 H17B 135(5) .
H17A O17 H17B 96(5) .
C2 C1 O1 124.5(4) .
C2 C1 C6 119.6(4) .
O1 C1 C6 115.8(4) .
C1 C2 C3 120.8(4) .
C1 C2 H2 119.6 .
C3 C2 H2 119.6 .
C2 C3 C4 119.0(4) .
C2 C3 C3 118.7(5) 2_656
C4 C3 C3 122.1(5) 2_656
O4 C4 C5 123.7(4) .
O4 C4 C3 116.6(4) .
C5 C4 C3 119.5(4) .
C6 C5 C4 120.9(4) .
C6 C5 H5 119.6 .
C4 C5 H5 119.6 .
C5 C6 C1 120.1(4) .
C5 C6 H6 119.9 .
C1 C6 H6 119.9 .
O1 C7 C8 114.3(5) .
O1 C7 H7A 108.7 .
C8 C7 H7A 108.7 .
O1 C7 H7B 108.7 .
C8 C7 H7B 108.7 .
H7A C7 H7B 107.6 .
O2 C8 O3 128.4(7) .
O2 C8 C7 113.4(6) .
O3 C8 C7 118.0(5) .
O4 C9 C10 114.0(4) .
O4 C9 H9A 108.8 .
C10 C9 H9A 108.8 .
O4 C9 H9B 108.8 .
C10 C9 H9B 108.8 .
H9A C9 H9B 107.7 .
O5 C10 O6 125.9(5) .
O5 C10 C9 119.4(4) .
O6 C10 C9 114.6(4) .
O7 C11 C12 125.0(4) .
O7 C11 C16 115.0(4) .
C12 C11 C16 120.0(4) .
C11 C12 C13 120.8(4) .
C11 C12 H12 119.6 .
C13 C12 H12 119.6 .
C14 C13 C12 118.9(5) .
C14 C13 C13 121.3(5) 2_656
C12 C13 C13 119.8(5) 2_656
O10 C14 C13 116.8(4) .
O10 C14 C15 122.8(4) .
C13 C14 C15 120.1(4) .
C16 C15 C14 120.3(4) .
C16 C15 H15 119.9 .
C14 C15 H15 119.9 .
C15 C16 C11 119.9(5) .
C15 C16 H16 120.0 .
C11 C16 H16 120.0 .
O7 C17 C18 114.0(5) .
O7 C17 H17C 108.8 .
C18 C17 H17C 108.8 .
O7 C17 H17D 108.8 .
C18 C17 H17D 108.8 .
H17C C17 H17D 107.7 .
O8 C18 O9 127.7(6) .
O8 C18 C17 113.9(6) .
O9 C18 C17 118.2(5) .
O10 C19 C20 113.5(4) .
O10 C19 H19A 108.9 .
C20 C19 H19A 108.9 .
O10 C19 H19B 108.9 .
C20 C19 H19B 108.9 .
H19A C19 H19B 107.7 .
O11 C20 O12 126.3(5) .
O11 C20 C19 119.7(4) .
O12 C20 C19 114.0(4) .
N1 C21 C22 120.6(5) .
N1 C21 H21 119.7 .
C22 C21 H21 119.7 .
C21 C22 C23 120.0(5) .
C21 C22 H22 120.0 .
C23 C22 H22 120.0 .
C24 C23 C22 118.1(5) .
C24 C23 C23 121.3(5) 2_656
C22 C23 C23 120.6(5) 2_656
C25 C24 C23 119.9(5) .
C25 C24 H24 120.1 .
C23 C24 H24 120.1 .
N1 C25 C24 120.5(5) .
N1 C25 H25 119.7 .
C24 C25 H25 119.7 .
N1 C26 H26A 109.5 .
N1 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
N1 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N2 C27 C28 120.8(5) .
N2 C27 H27 119.6 .
C28 C27 H27 119.6 .
C27 C28 C29 120.2(5) .
C27 C28 H28 119.9 .
C29 C28 H28 119.9 .
C30 C29 C28 118.1(6) .
C30 C29 C29 120.8(5) 2_656
C28 C29 C29 121.1(6) 2_656
C31 C30 C29 119.8(5) .
C31 C30 H30 120.1 .
C29 C30 H30 120.1 .
N2 C31 C30 121.0(5) .
N2 C31 H31 119.5 .
C30 C31 H31 119.5 .
N2 C32 H32A 109.5 .
N2 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
N2 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
H20A O20 H20B 131(8) .
H21A O21 H21B 114(8) .
H22B O22 H22A 103(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O16 2.291(7) .
Na1 O8 2.343(6) .
Na1 O13 2.349(4) .
Na1 O15 2.447(5) .
Na1 O14 2.535(5) .
Na1 Na2 3.750(4) .
Na2 O17 2.351(5) .
Na2 O18 2.368(6) .
Na2 O13 2.382(4) .
Na2 O2 2.405(7) .
Na2 O19 2.496(6) .
N1 C25 1.341(7) .
N1 C21 1.349(7) .
N1 C26 1.474(7) .
N2 C27 1.353(8) .
N2 C31 1.354(8) .
N2 C32 1.466(9) .
O1 C1 1.380(6) .
O1 C7 1.410(6) .
O2 C8 1.259(8) .
O3 C8 1.269(9) .
O4 C4 1.380(5) .
O4 C9 1.428(5) .
O5 C10 1.246(6) .
O6 C10 1.266(6) .
O7 C11 1.384(6) .
O7 C17 1.434(6) .
O8 C18 1.248(7) .
O9 C18 1.248(8) .
O10 C14 1.370(6) .
O10 C19 1.424(5) .
O11 C20 1.238(6) .
O12 C20 1.271(6) .
O13 H13A 0.87(4) .
O13 H13B 0.88(4) .
O14 H14A 0.94(5) .
O14 H14B 0.92(5) .
O15 H15A 0.89(4) .
O15 H15B 0.90(4) .
O17 H17A 0.89(4) .
O17 H17B 0.91(4) .
C1 C2 1.377(7) .
C1 C6 1.395(7) .
C2 C3 1.402(6) .
C2 H2 0.9500 .
C3 C4 1.406(6) .
C3 C3 1.493(9) 2_656
C4 C5 1.384(7) .
C5 C6 1.380(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.486(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.524(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.385(7) .
C11 C16 1.390(7) .
C12 C13 1.405(7) .
C12 H12 0.9500 .
C13 C14 1.395(6) .
C13 C13 1.489(10) 2_656
C14 C15 1.397(7) .
C15 C16 1.390(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.532(8) .
C17 H17C 0.9900 .
C17 H17D 0.9900 .
C19 C20 1.529(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C21 C22 1.370(8) .
C21 H21 0.9500 .
C22 C23 1.394(7) .
C22 H22 0.9500 .
C23 C24 1.393(7) .
C23 C23 1.477(10) 2_656
C24 C25 1.378(8) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.363(9) .
C27 H27 0.9500 .
C28 C29 1.395(7) .
C28 H28 0.9500 .
C29 C30 1.393(8) .
C29 C29 1.478(12) 2_656
C30 C31 1.368(9) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O20 H20A 0.81(4) .
O20 H20B 0.80(4) .
O21 H21A 0.88(4) .
O21 H21B 0.85(5) .
O22 H22B 0.91(5) .
O22 H22A 0.94(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O5 0.95 2.50 3.430(6) 166.4 2_656
C27 H27 O20 0.95 2.40 3.337(7) 170.4 8_566
C28 H28 O5 0.95 2.22 3.075(6) 149.3 .
C30 H30 O11 0.95 2.23 3.071(6) 147.3 2_656
O13 H13A O11 0.87(4) 1.91(4) 2.772(5) 171(8) 2_656
O13 H13B O5 0.88(4) 1.87(4) 2.747(5) 170(7) 2_656
O15 H15A O6 0.89(4) 1.88(5) 2.758(6) 167(7) 3_455
O15 H15B O12 0.90(4) 2.05(4) 2.944(6) 169(7) 2_656
O17 H17A O12 0.89(4) 1.98(4) 2.862(6) 167(6) 2_656
O17 H17B O3 0.91(4) 1.93(5) 2.829(6) 173(8) 5_667
O20 H20A O9 0.81(4) 2.06(4) 2.852(7) 168(6) .
O20 H20B O14 0.80(4) 2.09(4) 2.889(7) 175(10) 7_566
O14 H14A O6 0.94(5) 1.83(5) 2.773(6) 175(9) 2_656
O14 H14B O22 0.92(5) 1.98(7) 2.837(6) 154(12) 4_556
O22 H22B O12 0.91(5) 1.92(5) 2.809(6) 167(10) 2_646
O21 H21A O19 0.88(4) 1.88(5) 2.744(7) 168(9) .
O21 H21B O21 0.85(5) 1.93(6) 2.745(11) 160(13) 7_567
O22 H22A O23 0.94(5) 2.02(13) 2.796(8) 139(15) .
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_4
C7 O1 C1 C2 14.5(7) . .
C7 O1 C1 C6 -169.0(4) . .
O1 C1 C2 C3 173.9(4) . .
C6 C1 C2 C3 -2.5(7) . .
C1 C2 C3 C4 1.8(6) . .
C1 C2 C3 C3 -174.1(3) . 2_656
C9 O4 C4 C5 -25.8(6) . .
C9 O4 C4 C3 157.9(4) . .
C2 C3 C4 O4 175.9(4) . .
C3 C3 C4 O4 -8.4(5) 2_656 .
C2 C3 C4 C5 -0.5(6) . .
C3 C3 C4 C5 175.2(3) 2_656 .
O4 C4 C5 C6 -176.1(4) . .
C3 C4 C5 C6 0.1(7) . .
C4 C5 C6 C1 -0.9(7) . .
C2 C1 C6 C5 2.1(7) . .
O1 C1 C6 C5 -174.7(4) . .
C1 O1 C7 C8 82.5(6) . .
Na2 O2 C8 O3 159.7(6) . .
Na2 O2 C8 C7 -16.0(9) . .
O1 C7 C8 O2 -178.7(5) . .
O1 C7 C8 O3 5.2(9) . .
C4 O4 C9 C10 -72.5(5) . .
O4 C9 C10 O5 -4.1(7) . .
O4 C9 C10 O6 177.4(4) . .
C17 O7 C11 C12 7.8(7) . .
C17 O7 C11 C16 -174.5(4) . .
O7 C11 C12 C13 175.9(4) . .
C16 C11 C12 C13 -1.8(7) . .
C11 C12 C13 C14 1.5(6) . .
C11 C12 C13 C13 -177.3(3) . 2_656
C19 O10 C14 C13 158.5(4) . .
C19 O10 C14 C15 -26.4(6) . .
C12 C13 C14 O10 175.0(4) . .
C13 C13 C14 O10 -6.2(5) 2_656 .
C12 C13 C14 C15 -0.2(6) . .
C13 C13 C14 C15 178.5(3) 2_656 .
O10 C14 C15 C16 -175.8(4) . .
C13 C14 C15 C16 -0.8(7) . .
C14 C15 C16 C11 0.6(7) . .
O7 C11 C16 C15 -177.1(4) . .
C12 C11 C16 C15 0.7(7) . .
C11 O7 C17 C18 76.8(6) . .
Na1 O8 C18 O9 168.5(5) . .
Na1 O8 C18 C17 -6.8(9) . .
O7 C17 C18 O8 -179.5(5) . .
O7 C17 C18 O9 4.6(8) . .
C14 O10 C19 C20 -69.8(6) . .
O10 C19 C20 O11 -9.9(7) . .
O10 C19 C20 O12 171.0(4) . .
C25 N1 C21 C22 -1.0(7) . .
C26 N1 C21 C22 178.9(5) . .
N1 C21 C22 C23 -1.1(7) . .
C21 C22 C23 C24 1.9(7) . .
C21 C22 C23 C23 -177.4(4) . 2_656
C22 C23 C24 C25 -0.6(7) . .
C23 C23 C24 C25 178.6(4) 2_656 .
C21 N1 C25 C24 2.3(7) . .
C26 N1 C25 C24 -177.6(5) . .
C23 C24 C25 N1 -1.4(7) . .
C31 N2 C27 C28 1.2(8) . .
C32 N2 C27 C28 -178.8(5) . .
N2 C27 C28 C29 -1.3(8) . .
C27 C28 C29 C30 0.3(7) . .
C27 C28 C29 C29 -179.8(4) . 2_656
C28 C29 C30 C31 0.7(7) . .
C29 C29 C30 C31 -179.1(4) 2_656 .
C27 N2 C31 C30 -0.1(8) . .
C32 N2 C31 C30 179.8(5) . .
C29 C30 C31 N2 -0.9(8) . .
