#------------------------------------------------------------------------------
#$Date: 2016-02-04 08:11:17 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175771 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/37/4513705.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_4513705
loop_
_publ_author_name
'Thangavelu, Sonia G.'
'Cahill, Christopher L.'
_publ_section_title
;
 A Family of Uranyl Coordination Polymers Containing O-Donor
 Dicarboxylates and Trispyridyltriazine Guests
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              42
_journal_paper_doi               10.1021/acs.cgd.5b00778
_journal_volume                  16
_journal_year                    2016
_chemical_formula_moiety         'C40 H24 N7 Na O9 U'
_chemical_formula_sum            'C40 H24 N7 Na O9 U'
_chemical_formula_weight         1007.68
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.1790(10)
_cell_angle_beta                 101.2040(10)
_cell_angle_gamma                106.3880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3441(4)
_cell_length_b                   13.2595(5)
_cell_length_c                   16.5534(6)
_cell_measurement_reflns_used    10401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.421
_cell_measurement_theta_min      1.644
_cell_volume                     1879.38(13)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WINGX, (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.423
_diffrn_reflns_theta_min         1.644
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX CCD'
_exptl_absorpt_coefficient_mu    4.397
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0299P)²+0.2790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9401
_reflns_number_total             10401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00778_si_002.cif
_cod_data_source_block           comopund4
_cod_depositor_comments
'Adding full bibliography for 4513702--4513705.cif.'
_cod_database_code               4513705
_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   0.536
_shelx_estimated_absorpt_t_max   0.594
_shelxl_version_number           2013-4
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
U1 U 0.18685(2) 0.94128(2) 0.68955(2) 0.02972(3) Uani 1 1 d . .
O4 O 0.2033(2) 1.04614(14) 0.83227(11) 0.0467(5) Uani 1 1 d . .
C24 C -0.1617(3) 1.40142(19) 1.08318(15) 0.0373(5) Uani 1 1 d . .
O1 O 0.3682(2) 0.92478(18) 0.72067(13) 0.0508(5) Uani 1 1 d . .
O3 O 0.0974(3) 0.87400(14) 0.81106(12) 0.0526(5) Uani 1 1 d . .
O2 O 0.0066(2) 0.95648(18) 0.65453(13) 0.0548(5) Uani 1 1 d . .
O5 O 0.1358(3) 0.79808(15) 0.56180(12) 0.0667(7) Uani 1 1 d . .
C18 C 0.4887(4) 1.1940(3) 1.1391(2) 0.0611(8) Uani 1 1 d . .
H18 H 0.5705 1.1694 1.1620 0.073 Uiso 1 1 calc R U
C34 C 0.0296(4) 1.2715(3) 0.69219(19) 0.0621(8) Uani 1 1 d . .
H34 H 0.0877 1.2391 0.6618 0.075 Uiso 1 1 calc R U
O6 O 0.0672(3) 0.74020(15) 0.66736(13) 0.0678(7) Uani 1 1 d . .
C17 C 0.4656(4) 1.2088(2) 1.0584(2) 0.0581(8) Uani 1 1 d . .
H17 H 0.5349 1.1949 1.0265 0.070 Uiso 1 1 calc R U
C25 C -0.1400(3) 1.3960(2) 1.16719(17) 0.0495(6) Uani 1 1 d . .
H25 H -0.0681 1.3642 1.1918 0.059 Uiso 1 1 calc R U
N1 N -0.2658(3) 1.44158(18) 1.04438(13) 0.0434(5) Uani 1 1 d . .
C11 C -0.2297(5) 0.6037(3) 0.4898(2) 0.0659(9) Uani 1 1 d . .
H11 H -0.2052 0.6767 0.5187 0.079 Uiso 1 1 calc R U
C33 C -0.0738(4) 1.3108(3) 0.64815(18) 0.0629(9) Uani 1 1 d . .
H33 H -0.0865 1.3057 0.5891 0.076 Uiso 1 1 calc R U
C7 C 0.3267(3) 0.9102(2) 1.09130(18) 0.0485(6) Uani 1 1 d . .
H7 H 0.4153 0.8876 1.0966 0.058 Uiso 1 1 calc R U
O8 O 0.4824(3) 1.27583(17) 0.69733(14) 0.0731(7) Uani 1 1 d . .
N2 N 0.0491(2) 1.33490(17) 1.07330(12) 0.0386(4) Uani 1 1 d . .
N3 N -0.0961(2) 1.36162(17) 0.94905(12) 0.0377(4) Uani 1 1 d . .
C30 C -0.0315(3) 1.3212(2) 0.81564(15) 0.0387(5) Uani 1 1 d . .
N4 N 0.1112(2) 1.29330(16) 0.94297(12) 0.0360(4) Uani 1 1 d . .
N6 N 0.3521(3) 1.24162(18) 1.02155(15) 0.0455(5) Uani 1 1 d . .
C29 C -0.0042(3) 1.32549(18) 0.90805(14) 0.0344(5) Uani 1 1 d . .
N5 N 0.0542(3) 1.2757(2) 0.77485(14) 0.0486(5) Uani 1 1 d . .
C3 C -0.0665(3) 1.01998(17) 0.92196(13) 0.0312(5) Uani 1 1 d . .
C21 C 0.2582(3) 1.26327(19) 1.06847(16) 0.0385(5) Uani 1 1 d . .
C13 C 0.0394(4) 0.60664(19) 0.54519(15) 0.0437(6) Uani 1 1 d . .
C4 C 0.0612(3) 0.98300(16) 0.93002(13) 0.0302(4) Uani 1 1 d . .
C1 C 0.1253(3) 0.96543(18) 0.85349(14) 0.0335(5) Uani 1 1 d . .
C8 C 0.2642(3) 0.9266(2) 1.16174(16) 0.0450(6) Uani 1 1 d . .
H8 H 0.3102 0.9137 1.2138 0.054 Uiso 1 1 calc R U
C22 C 0.1327(3) 1.29930(18) 1.02586(15) 0.0351(5) Uani 1 1 d . .
C23 C -0.0645(3) 1.36391(19) 1.03192(14) 0.0348(5) Uani 1 1 d . .
C12 C -0.1124(4) 0.5529(2) 0.49785(16) 0.0472(7) Uani 1 1 d . .
C5 C 0.1293(3) 0.96274(17) 1.00605(14) 0.0314(4) Uani 1 1 d . .
C2 C -0.1396(3) 1.0395(2) 0.84433(15) 0.0382(5) Uani 1 1 d . .
H2 H -0.0999 1.0286 0.7962 0.046 Uiso 1 1 calc R U
C28 C -0.3476(3) 1.4799(2) 1.09173(19) 0.0522(7) Uani 1 1 d . .
H28 H -0.4225 1.5082 1.0655 0.063 Uiso 1 1 calc R U
C15 C 0.3087(4) 0.6111(3) 0.59501(19) 0.0583(8) Uani 1 1 d . .
H15 H 0.3383 0.6847 0.6238 0.070 Uiso 1 1 calc R U
C19 C 0.3905(4) 1.2155(2) 1.1863(2) 0.0584(8) Uani 1 1 d . .
H19 H 0.4031 1.2054 1.2425 0.070 Uiso 1 1 calc R U
C31 C -0.1382(3) 1.3633(3) 0.77680(17) 0.0514(7) Uani 1 1 d . .
H31 H -0.1958 1.3952 0.8080 0.062 Uiso 1 1 calc R U
C14 C 0.1527(3) 0.5574(2) 0.54755(15) 0.0445(6) Uani 1 1 d . .
C6 C 0.2605(3) 0.9268(2) 1.01599(16) 0.0428(6) Uani 1 1 d . .
H6 H 0.3025 0.9142 0.9690 0.051 Uiso 1 1 calc R U
C20 C 0.2730(3) 1.2519(2) 1.15131(17) 0.0485(6) Uani 1 1 d . .
H20 H 0.2048 1.2687 1.1829 0.058 Uiso 1 1 calc R U
C10 C -0.3738(5) 0.5497(3) 0.4419(3) 0.0813(11) Uani 1 1 d . .
H10 H -0.4487 0.5856 0.4362 0.098 Uiso 1 1 calc R U
C26 C -0.2251(4) 1.4377(3) 1.21468(19) 0.0581(8) Uani 1 1 d . .
H26 H -0.2112 1.4364 1.2729 0.070 Uiso 1 1 calc R U
C9 C 0.0832(4) 0.7220(2) 0.59467(16) 0.0464(6) Uani 1 1 d . .
C27 C -0.3297(4) 1.4808(3) 1.17666(19) 0.0563(8) Uani 1 1 d . .
H27 H -0.3888 1.5108 1.2080 0.068 Uiso 1 1 calc R U
C32 C -0.1588(4) 1.3578(3) 0.69086(19) 0.0638(9) Uani 1 1 d . .
H32 H -0.2310 1.3862 0.6619 0.077 Uiso 1 1 calc R U
C16 C 0.4150(5) 0.5601(3) 0.6000(2) 0.0759(10) Uani 1 1 d . .
H16 H 0.5181 0.5979 0.6318 0.091 Uiso 1 1 calc R U
O7 O 0.3155(2) 1.12991(14) 0.71622(12) 0.0494(5) Uani 1 1 d . .
N7 N 0.2763(3) 1.02082(17) 0.56263(12) 0.0380(4) Uani 1 1 d . .
C39 C 0.3730(3) 1.1221(2) 0.58388(15) 0.0387(5) Uani 1 1 d . .
C40 C 0.3958(3) 1.1821(2) 0.67239(17) 0.0447(6) Uani 1 1 d . .
C35 C 0.2474(4) 0.9667(2) 0.48245(16) 0.0533(7) Uani 1 1 d . .
H35 H 0.1761 0.8954 0.4655 0.064 Uiso 1 1 calc R U
C38 C 0.4481(4) 1.1697(3) 0.52850(19) 0.0555(7) Uani 1 1 d . .
H38 H 0.5186 1.2412 0.5465 0.067 Uiso 1 1 calc R U
C36 C 0.3161(4) 1.0094(3) 0.42346(17) 0.0579(8) Uani 1 1 d . .
H36 H 0.2922 0.9681 0.3673 0.069 Uiso 1 1 calc R U
C37 C 0.4188(4) 1.1116(3) 0.4464(2) 0.0617(8) Uani 1 1 d . .
H37 H 0.4690 1.1421 0.4071 0.074 Uiso 1 1 calc R U
OW1 O 0.5273(2) 1.3369(2) 0.87310(14) 0.0693(7) Uani 1 1 d . .
Na1 Na 0.27876(13) 1.23159(8) 0.86135(7) 0.0467(2) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2 U1 O1 177.81(8) . .
O2 U1 O7 92.19(9) . .
O1 U1 O7 88.09(9) . .
O2 U1 O5 91.08(10) . .
O1 U1 O5 87.08(9) . .
O7 U1 O5 129.83(6) . .
O2 U1 O4 88.08(9) . .
O1 U1 O4 94.01(8) . .
O7 U1 O4 64.84(6) . .
O5 U1 O4 165.33(6) . .
O2 U1 O6 91.64(10) . .
O1 U1 O6 88.12(10) . .
O7 U1 O6 176.03(8) . .
O5 U1 O6 51.10(6) . .
O4 U1 O6 114.26(6) . .
O2 U1 O3 88.66(9) . .
O1 U1 O3 93.18(9) . .
O7 U1 O3 115.69(6) . .
O5 U1 O3 114.42(6) . .
O4 U1 O3 50.92(6) . .
O6 U1 O3 63.35(6) . .
O2 U1 N7 89.42(9) . .
O1 U1 N7 88.79(8) . .
O7 U1 N7 62.25(6) . .
O5 U1 N7 67.75(6) . .
O4 U1 N7 126.87(6) . .
O6 U1 N7 118.86(6) . .
O3 U1 N7 177.12(6) . .
O2 U1 C9 92.42(10) . .
O1 U1 C9 86.43(10) . .
O7 U1 C9 155.15(7) . .
O5 U1 C9 25.67(7) . .
O4 U1 C9 139.73(6) . .
O6 U1 C9 25.47(6) . .
O3 U1 C9 88.82(6) . .
N7 U1 C9 93.40(7) . .
O2 U1 C1 85.31(9) . .
O1 U1 C1 96.86(8) . .
O7 U1 C1 90.71(6) . .
O5 U1 C1 139.43(7) . .
O4 U1 C1 25.91(6) . .
O6 U1 C1 88.56(6) . .
O3 U1 C1 25.31(6) . .
N7 U1 C1 152.25(6) . .
C9 U1 C1 114.00(7) . .
C1 O4 Na1 142.52(15) . .
C1 O4 U1 93.87(13) . .
Na1 O4 U1 120.47(8) . .
N1 C24 C25 123.2(2) . .
N1 C24 C23 116.9(2) . .
C25 C24 C23 119.9(2) . .
C1 O3 U1 93.47(14) . .
C9 O5 U1 95.09(15) . .
C17 C18 C19 118.4(3) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
N5 C34 C33 124.4(3) . .
N5 C34 H34 117.8 . .
C33 C34 H34 117.8 . .
C9 O6 U1 93.30(16) . .
N6 C17 C18 124.3(3) . .
N6 C17 H17 117.9 . .
C18 C17 H17 117.9 . .
C26 C25 C24 118.6(3) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
C28 N1 C24 116.6(2) . .
C10 C11 C12 121.1(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C34 C33 C32 118.6(3) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C6 C7 C8 120.2(3) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C22 N2 C23 115.3(2) . .
C29 N3 C23 114.5(2) . .
N5 C30 C31 123.7(2) . .
N5 C30 C29 116.1(2) . .
C31 C30 C29 120.2(2) . .
C29 N4 C22 115.1(2) . .
C29 N4 Na1 122.72(15) . .
C22 N4 Na1 122.20(16) . .
C17 N6 C21 116.8(3) . .
C17 N6 Na1 123.1(2) . .
C21 N6 Na1 119.21(17) . .
N4 C29 N3 125.4(2) . .
N4 C29 C30 116.9(2) . .
N3 C29 C30 117.6(2) . .
C34 N5 C30 116.1(3) . .
C34 N5 Na1 123.9(2) . .
C30 N5 Na1 119.15(17) . .
C4 C3 C2 122.7(2) . .
C4 C3 C5 119.1(2) . 2_577
C2 C3 C5 118.2(2) . 2_577
N6 C21 C20 123.3(3) . .
N6 C21 C22 115.7(2) . .
C20 C21 C22 121.0(3) . .
C14 C13 C12 121.7(2) . .
C14 C13 C9 118.7(3) . .
C12 C13 C9 119.6(3) . .
C5 C4 C3 121.80(19) . .
C5 C4 C1 120.0(2) . .
C3 C4 C1 118.2(2) . .
O3 C1 O4 120.3(2) . .
O3 C1 C4 120.7(2) . .
O4 C1 C4 118.98(19) . .
O3 C1 U1 61.22(12) . .
O4 C1 U1 60.22(11) . .
C4 C1 U1 167.20(17) . .
C2 C8 C7 120.7(2) 2_577 .
C2 C8 H8 119.6 2_577 .
C7 C8 H8 119.6 . .
N2 C22 N4 124.7(2) . .
N2 C22 C21 117.5(2) . .
N4 C22 C21 117.8(2) . .
N2 C23 N3 125.0(2) . .
N2 C23 C24 116.3(2) . .
N3 C23 C24 118.7(2) . .
C13 C12 C11 123.0(3) . .
C13 C12 C14 118.9(3) . 2_566
C11 C12 C14 118.1(3) . 2_566
C4 C5 C6 122.7(2) . .
C4 C5 C3 119.1(2) . 2_577
C6 C5 C3 118.2(2) . 2_577
C8 C2 C3 121.2(2) 2_577 .
C8 C2 H2 119.4 2_577 .
C3 C2 H2 119.4 . .
N1 C28 C27 123.9(3) . .
N1 C28 H28 118.1 . .
C27 C28 H28 118.1 . .
C16 C15 C14 121.7(3) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C18 C19 C20 119.4(3) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C30 C31 C32 118.0(3) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C13 C14 C15 122.6(2) . .
C13 C14 C12 119.4(3) . 2_566
C15 C14 C12 117.9(3) . 2_566
C7 C6 C5 121.5(2) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C19 C20 C21 117.8(3) . .
C19 C20 H20 121.1 . .
C21 C20 H20 121.1 . .
C11 C10 C16 120.8(4) . 2_566
C11 C10 H10 119.6 . .
C16 C10 H10 119.6 2_566 .
C27 C26 C25 119.0(3) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
O6 C9 O5 120.4(2) . .
O6 C9 C13 119.9(2) . .
O5 C9 C13 119.7(2) . .
O6 C9 U1 61.23(13) . .
O5 C9 U1 59.24(13) . .
C13 C9 U1 176.2(2) . .
C26 C27 C28 118.6(3) . .
C26 C27 H27 120.7 . .
C28 C27 H27 120.7 . .
C33 C32 C31 119.2(3) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C15 C16 C10 120.3(4) . 2_566
C15 C16 H16 119.8 . .
C10 C16 H16 119.8 2_566 .
C40 O7 U1 128.40(16) . .
C40 O7 Na1 121.28(16) . .
U1 O7 Na1 110.31(7) . .
C39 N7 C35 117.0(2) . .
C39 N7 U1 115.78(15) . .
C35 N7 U1 126.80(18) . .
N7 C39 C38 123.0(2) . .
N7 C39 C40 115.6(2) . .
C38 C39 C40 121.5(2) . .
O8 C40 O7 124.7(2) . .
O8 C40 C39 120.0(2) . .
O7 C40 C39 115.2(2) . .
N7 C35 C36 123.1(3) . .
N7 C35 H35 118.4 . .
C36 C35 H35 118.4 . .
C37 C38 C39 119.0(3) . .
C37 C38 H38 120.5 . .
C39 C38 H38 120.5 . .
C37 C36 C35 119.5(3) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C36 C37 C38 118.3(3) . .
C36 C37 H37 120.8 . .
C38 C37 H37 120.8 . .
OW1 Na1 O4 122.58(9) . .
OW1 Na1 N4 122.09(9) . .
O4 Na1 N4 108.96(8) . .
OW1 Na1 N5 119.04(10) . .
O4 Na1 N5 104.91(9) . .
N4 Na1 N5 64.39(7) . .
OW1 Na1 N6 88.85(9) . .
O4 Na1 N6 91.04(8) . .
N4 Na1 N6 64.30(7) . .
N5 Na1 N6 128.69(8) . .
OW1 Na1 O7 82.18(8) . .
O4 Na1 O7 62.53(6) . .
N4 Na1 O7 149.96(8) . .
N5 Na1 O7 89.09(8) . .
N6 Na1 O7 139.77(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.750(2) .
U1 O1 1.7577(19) .
U1 O7 2.3749(18) .
U1 O5 2.4740(18) .
U1 O4 2.4956(16) .
U1 O6 2.5179(19) .
U1 O3 2.5191(17) .
U1 N7 2.668(2) .
U1 C9 2.868(2) .
U1 C1 2.869(2) .
O4 C1 1.257(3) .
O4 Na1 2.299(2) .
C24 N1 1.341(3) .
C24 C25 1.382(3) .
C24 C23 1.488(3) .
O3 C1 1.229(3) .
O5 C9 1.247(3) .
C18 C17 1.365(5) .
C18 C19 1.375(5) .
C18 H18 0.9500 .
C34 N5 1.332(4) .
C34 C33 1.367(5) .
C34 H34 0.9500 .
O6 C9 1.235(3) .
C17 N6 1.334(4) .
C17 H17 0.9500 .
C25 C26 1.381(4) .
C25 H25 0.9500 .
N1 C28 1.335(3) .
C11 C10 1.347(5) .
C11 C12 1.436(5) .
C11 H11 0.9500 .
C33 C32 1.369(5) .
C33 H33 0.9500 .
C7 C6 1.360(4) .
C7 C8 1.415(4) .
C7 H7 0.9500 .
O8 C40 1.229(3) .
N2 C22 1.334(3) .
N2 C23 1.332(3) .
N3 C29 1.335(3) .
N3 C23 1.339(3) .
C30 N5 1.347(4) .
C30 C31 1.378(4) .
C30 C29 1.490(3) .
N4 C29 1.332(3) .
N4 C22 1.334(3) .
N4 Na1 2.478(2) .
N6 C21 1.338(3) .
N6 Na1 2.579(3) .
N5 Na1 2.566(3) .
C3 C4 1.403(3) .
C3 C2 1.432(3) .
C3 C5 1.442(3) 2_577
C21 C20 1.388(4) .
C21 C22 1.484(3) .
C13 C14 1.389(4) .
C13 C12 1.397(4) .
C13 C9 1.515(3) .
C4 C5 1.398(3) .
C4 C1 1.516(3) .
C8 C2 1.353(4) 2_577
C8 H8 0.9500 .
C12 C14 1.441(3) 2_566
C5 C6 1.425(3) .
C5 C3 1.442(3) 2_577
C2 C8 1.353(4) 2_577
C2 H2 0.9500 .
C28 C27 1.381(4) .
C28 H28 0.9500 .
C15 C16 1.348(5) .
C15 C14 1.428(4) .
C15 H15 0.9500 .
C19 C20 1.384(4) .
C19 H19 0.9500 .
C31 C32 1.385(4) .
C31 H31 0.9500 .
C14 C12 1.441(3) 2_566
C6 H6 0.9500 .
C20 H20 0.9500 .
C10 C16 1.416(5) 2_566
C10 H10 0.9500 .
C26 C27 1.367(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C32 H32 0.9500 .
C16 C10 1.416(5) 2_566
C16 H16 0.9500 .
O7 C40 1.283(3) .
O7 Na1 2.693(2) .
N7 C39 1.336(3) .
N7 C35 1.341(3) .
C39 C38 1.384(4) .
C39 C40 1.495(4) .
C35 C36 1.379(4) .
C35 H35 0.9500 .
C38 C37 1.384(4) .
C38 H38 0.9500 .
C36 C37 1.364(5) .
C36 H36 0.9500 .
C37 H37 0.9500 .
OW1 Na1 2.300(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_4
C19 C18 C17 N6 -1.0(5) . .
N1 C24 C25 C26 -2.6(4) . .
C23 C24 C25 C26 175.9(3) . .
C25 C24 N1 C28 1.7(4) . .
C23 C24 N1 C28 -176.9(2) . .
N5 C34 C33 C32 -0.1(6) . .
C18 C17 N6 C21 1.6(5) . .
C18 C17 N6 Na1 -167.1(3) . .
C22 N4 C29 N3 -0.2(3) . .
Na1 N4 C29 N3 -178.53(18) . .
C22 N4 C29 C30 179.4(2) . .
Na1 N4 C29 C30 1.1(3) . .
C23 N3 C29 N4 0.0(3) . .
C23 N3 C29 C30 -179.6(2) . .
N5 C30 C29 N4 5.9(3) . .
C31 C30 C29 N4 -173.4(2) . .
N5 C30 C29 N3 -174.4(2) . .
C31 C30 C29 N3 6.2(4) . .
C33 C34 N5 C30 0.7(5) . .
C33 C34 N5 Na1 -169.2(3) . .
C31 C30 N5 C34 -0.9(4) . .
C29 C30 N5 C34 179.8(3) . .
C31 C30 N5 Na1 169.5(2) . .
C29 C30 N5 Na1 -9.8(3) . .
C17 N6 C21 C20 -0.8(4) . .
Na1 N6 C21 C20 168.4(2) . .
C17 N6 C21 C22 -179.8(2) . .
Na1 N6 C21 C22 -10.7(3) . .
C2 C3 C4 C5 -179.0(2) . .
C5 C3 C4 C5 -0.2(3) 2_577 .
C2 C3 C4 C1 1.2(3) . .
C5 C3 C4 C1 -179.99(19) 2_577 .
U1 O3 C1 O4 -12.1(3) . .
U1 O3 C1 C4 165.4(2) . .
Na1 O4 C1 O3 169.7(2) . .
U1 O4 C1 O3 12.3(3) . .
Na1 O4 C1 C4 -7.9(4) . .
U1 O4 C1 C4 -165.33(19) . .
Na1 O4 C1 U1 157.5(3) . .
C5 C4 C1 O3 77.6(3) . .
C3 C4 C1 O3 -102.6(3) . .
C5 C4 C1 O4 -104.9(3) . .
C3 C4 C1 O4 75.0(3) . .
C5 C4 C1 U1 172.3(6) . .
C3 C4 C1 U1 -7.9(8) . .
C6 C7 C8 C2 -1.0(4) . 2_577
C23 N2 C22 N4 1.2(4) . .
C23 N2 C22 C21 -178.5(2) . .
C29 N4 C22 N2 -0.4(3) . .
Na1 N4 C22 N2 177.91(18) . .
C29 N4 C22 C21 179.2(2) . .
Na1 N4 C22 C21 -2.4(3) . .
N6 C21 C22 N2 -171.6(2) . .
C20 C21 C22 N2 9.3(3) . .
N6 C21 C22 N4 8.7(3) . .
C20 C21 C22 N4 -170.3(2) . .
C22 N2 C23 N3 -1.4(4) . .
C22 N2 C23 C24 178.6(2) . .
C29 N3 C23 N2 0.9(3) . .
C29 N3 C23 C24 -179.1(2) . .
N1 C24 C23 N2 173.1(2) . .
C25 C24 C23 N2 -5.5(3) . .
N1 C24 C23 N3 -6.8(3) . .
C25 C24 C23 N3 174.5(2) . .
C14 C13 C12 C11 -175.9(3) . .
C9 C13 C12 C11 3.4(4) . .
C14 C13 C12 C14 1.9(4) . 2_566
C9 C13 C12 C14 -178.9(2) . 2_566
C10 C11 C12 C13 178.4(3) . .
C10 C11 C12 C14 0.7(5) . 2_566
C3 C4 C5 C6 -179.0(2) . .
C1 C4 C5 C6 0.8(3) . .
C3 C4 C5 C3 0.2(3) . 2_577
C1 C4 C5 C3 179.99(19) . 2_577
C4 C3 C2 C8 178.8(2) . 2_577
C5 C3 C2 C8 0.0(3) 2_577 2_577
C24 N1 C28 C27 0.5(4) . .
C17 C18 C19 C20 -0.5(5) . .
N5 C30 C31 C32 0.5(5) . .
C29 C30 C31 C32 179.7(3) . .
C12 C13 C14 C15 179.5(3) . .
C9 C13 C14 C15 0.2(4) . .
C12 C13 C14 C12 -1.9(4) . 2_566
C9 C13 C14 C12 178.8(2) . 2_566
C16 C15 C14 C13 176.5(3) . .
C16 C15 C14 C12 -2.2(4) . 2_566
C8 C7 C6 C5 1.2(4) . .
C4 C5 C6 C7 178.4(2) . .
C3 C5 C6 C7 -0.8(4) 2_577 .
C18 C19 C20 C21 1.2(4) . .
N6 C21 C20 C19 -0.6(4) . .
C22 C21 C20 C19 178.5(2) . .
C12 C11 C10 C16 1.9(6) . 2_566
C24 C25 C26 C27 1.3(5) . .
U1 O6 C9 O5 -3.8(3) . .
U1 O6 C9 C13 175.9(3) . .
U1 O5 C9 O6 3.9(4) . .
U1 O5 C9 C13 -175.8(3) . .
C14 C13 C9 O6 -93.5(4) . .
C12 C13 C9 O6 87.2(4) . .
C14 C13 C9 O5 86.2(4) . .
C12 C13 C9 O5 -93.1(4) . .
C25 C26 C27 C28 0.7(5) . .
N1 C28 C27 C26 -1.7(5) . .
C34 C33 C32 C31 -0.4(5) . .
C30 C31 C32 C33 0.2(5) . .
C14 C15 C16 C10 -0.3(6) . 2_566
C35 N7 C39 C38 -3.2(4) . .
U1 N7 C39 C38 170.1(2) . .
C35 N7 C39 C40 176.7(3) . .
U1 N7 C39 C40 -9.9(3) . .
U1 O7 C40 O8 -165.7(2) . .
Na1 O7 C40 O8 12.8(4) . .
U1 O7 C40 C39 16.9(4) . .
Na1 O7 C40 C39 -164.64(17) . .
N7 C39 C40 O8 -179.8(3) . .
C38 C39 C40 O8 0.2(5) . .
N7 C39 C40 O7 -2.2(4) . .
C38 C39 C40 O7 177.7(3) . .
C39 N7 C35 C36 2.2(4) . .
U1 N7 C35 C36 -170.3(2) . .
N7 C39 C38 C37 2.0(5) . .
C40 C39 C38 C37 -177.9(3) . .
N7 C35 C36 C37 0.0(5) . .
C35 C36 C37 C38 -1.2(5) . .
C39 C38 C37 C36 0.3(5) . .
