#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/48/1504837.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_1504837
loop_
_publ_author_name
'Bouit, Pierre-Antoine'
'Di Piazza, Emmanuel'
'Rigaut, Stéphane'
'Le Guennic, Boris'
'Aronica, Christophe'
'Toupet, Loïc'
'Andraud, Chantal'
'Maury, Olivier'
_publ_section_title
;
 Stable near-infrared anionic polymethine dyes: structure, photophysical,
 and redox properties.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4159
_journal_page_last               4162
_journal_paper_doi               10.1021/ol801416n
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C40 H44 Cl1 N6 Na1 O5'
_chemical_formula_sum            'C40 H44 Cl N6 Na O5'
_chemical_formula_weight         747.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-01-14
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                104.097(5)
_cell_angle_beta                 106.481(5)
_cell_angle_gamma                98.750(5)
_cell_formula_units_Z            2
_cell_length_a                   10.986(5)
_cell_length_b                   12.668(5)
_cell_length_c                   14.858(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1867.9(13)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11862
_diffrn_reflns_theta_full        23.894
_diffrn_reflns_theta_max         24.890
_diffrn_reflns_theta_min         1.499
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             749
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1432
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.000239
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.62 1.93 1.06 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1025
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0774
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3887
_reflns_number_total             6410
_reflns_threshold_expression     I>1.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3149(12)
_oxford_structure_analysis_title 'import in P -1'
_cod_data_source_file            ol801416n_si_002.cif
_cod_data_source_block           2.[Na]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C40 H44 Cl1 N6 Na1 O5'
_cod_database_code               1504837
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
Cl1 Cl -0.06341(10) 0.47780(8) 0.69131(6) 0.0623 1.0000 Uani
Na1 Na -0.10721(18) -0.01034(14) -0.11501(12) 0.0717 1.0000 Uani
O2 O -0.3809(3) 0.2835(2) 0.20836(18) 0.0612 1.0000 Uani
O1 O 0.3355(2) 0.5958(2) 1.21159(16) 0.0551 1.0000 Uani
O3 O 0.0965(3) 0.1196(2) 0.0079(2) 0.0680 1.0000 Uani
C15 C 0.2478(3) 0.6514(3) 1.1744(3) 0.0499 1.0000 Uani
C14 C 0.3399(4) 0.5018(3) 1.1307(2) 0.0528 1.0000 Uani
C13 C 0.2410(4) 0.5113(3) 1.0391(3) 0.0502 1.0000 Uani
C16 C 0.1901(3) 0.6036(3) 1.0709(2) 0.0510 1.0000 Uani
C2 C 0.0175(4) 0.3160(3) 0.5833(3) 0.0568 1.0000 Uani
C35 C -0.1972(4) 0.2219(3) 0.2210(3) 0.0559 1.0000 Uani
C33 C -0.3083(4) 0.3150(3) 0.3158(3) 0.0580 1.0000 Uani
C31 C -0.0859(4) 0.2744(3) 0.4014(3) 0.0574 1.0000 Uani
C1 C 0.0286(4) 0.3770(3) 0.6787(3) 0.0537 1.0000 Uani
C6 C 0.1113(3) 0.3667(3) 0.7657(2) 0.0502 1.0000 Uani
C20 C 0.2320(4) 0.7421(3) 1.2391(3) 0.0536 1.0000 Uani
C34 C -0.3178(4) 0.2274(3) 0.1572(3) 0.0562 1.0000 Uani
C32 C -0.1850(4) 0.2715(3) 0.3194(3) 0.0534 1.0000 Uani
C19 C 0.0986(4) 0.6475(3) 1.0115(3) 0.0534 1.0000 Uani
C30 C -0.0748(4) 0.3230(3) 0.5000(3) 0.0550 1.0000 Uani
C5 C 0.1825(4) 0.2728(3) 0.7564(3) 0.0558 1.0000 Uani
C11 C 0.1328(4) 0.4400(3) 0.8585(3) 0.0524 1.0000 Uani
C12 C 0.2165(4) 0.4354(3) 0.9468(3) 0.0551 1.0000 Uani
N2 N 0.0759(4) 0.8673(3) 1.1959(3) 0.0755 1.0000 Uani
N3 N 0.3612(4) 0.8039(3) 1.4247(3) 0.0704 1.0000 Uani
C18 C 0.3033(4) 0.3952(3) 1.1557(3) 0.0617 1.0000 Uani
C38 C -0.1021(4) 0.1694(4) 0.1948(3) 0.0586 1.0000 Uani
C22 C 0.3044(4) 0.7739(3) 1.3421(3) 0.0554 1.0000 Uani
C21 C 0.1440(4) 0.8088(3) 1.2122(3) 0.0600 1.0000 Uani
N6 N -0.2687(4) 0.0706(3) -0.0539(3) 0.0782 1.0000 Uani
C40 C -0.3181(4) 0.1224(4) -0.0052(3) 0.0645 1.0000 Uani
N4 N -0.0234(4) 0.1258(4) 0.1777(3) 0.0764 1.0000 Uani
C39 C -0.3774(4) 0.1854(4) 0.0560(3) 0.0628 1.0000 Uani
C17 C 0.4777(4) 0.5256(4) 1.1276(3) 0.0610 1.0000 Uani
C37 C -0.3969(4) 0.2492(4) 0.3561(3) 0.0692 1.0000 Uani
C7 C 0.2409(4) 0.1118(4) 0.6494(3) 0.0661 1.0000 Uani
N1 N 0.0247(4) 0.6857(3) 0.9652(2) 0.0672 1.0000 Uani
C4 C 0.1473(5) 0.1929(4) 0.6564(3) 0.0774 1.0000 Uani
C36 C -0.2845(4) 0.4404(3) 0.3542(3) 0.0640 1.0000 Uani
C52 C -0.5245(6) 0.3998(5) 0.5218(4) 0.0872 1.0000 Uani
C3 C 0.1145(5) 0.2436(4) 0.5756(3) 0.0699 1.0000 Uani
C41 C -0.5030(5) 0.1975(4) 0.0120(3) 0.0843 1.0000 Uani
C53 C -0.4123(6) 0.4758(5) 0.5739(3) 0.0806 1.0000 Uani
N5 N -0.6095(5) 0.2073(5) -0.0231(3) 0.1215 1.0000 Uani
C51 C -0.6207(6) 0.4198(5) 0.4448(4) 0.0905 1.0000 Uani
C10 C 0.2266(7) 0.0423(5) 0.7180(5) 0.1056 1.0000 Uani
C8 C 0.3799(6) 0.1693(5) 0.6804(6) 0.1242 1.0000 Uani
C9 C 0.1944(8) 0.0278(7) 0.5454(4) 0.1364 1.0000 Uani
C50 C -0.7325(12) 0.3392(10) 0.3925(9) 0.0886 0.5000 Uani
O5 O 0.4256(7) 0.0539(5) 0.4052(5) 0.1709 1.0000 Uani
O4 O -0.2868(11) -0.1218(7) -0.2584(9) 0.3119 1.0000 Uani
H311 H -0.0182 0.2406 0.3909 0.0706 1.0000 Uiso
H301 H -0.1379 0.3646 0.5094 0.0681 1.0000 Uiso
H51 H 0.1677 0.2313 0.8001 0.0677 1.0000 Uiso
H52 H 0.2751 0.3071 0.7779 0.0672 1.0000 Uiso
H111 H 0.0904 0.4975 0.8610 0.0639 1.0000 Uiso
H121 H 0.2601 0.3783 0.9447 0.0651 1.0000 Uiso
H181 H 0.3154 0.3326 1.1100 0.0931 1.0000 Uiso
H182 H 0.3585 0.4010 1.2205 0.0932 1.0000 Uiso
H183 H 0.2114 0.3773 1.1501 0.0930 1.0000 Uiso
H171 H 0.4851 0.4704 1.0744 0.0918 1.0000 Uiso
H172 H 0.5377 0.5222 1.1860 0.0916 1.0000 Uiso
H173 H 0.5031 0.5992 1.1198 0.0913 1.0000 Uiso
H371 H -0.3605 0.2670 0.4256 0.1099 1.0000 Uiso
H372 H -0.4817 0.2646 0.3407 0.1098 1.0000 Uiso
H373 H -0.4078 0.1714 0.3268 0.1098 1.0000 Uiso
H41 H 0.0602 0.1434 0.6456 0.0975 1.0000 Uiso
H361 H -0.2302 0.4694 0.4228 0.0987 1.0000 Uiso
H362 H -0.3667 0.4621 0.3483 0.0990 1.0000 Uiso
H363 H -0.2398 0.4779 0.3192 0.0987 1.0000 Uiso
H521 H -0.5414 0.3315 0.5355 0.1159 1.0000 Uiso
H31 H 0.1967 0.2931 0.5850 0.0886 1.0000 Uiso
H32 H 0.0877 0.1876 0.5128 0.0879 1.0000 Uiso
H531 H -0.3530 0.4599 0.6237 0.1049 1.0000 Uiso
H101 H 0.2716 -0.0163 0.7085 0.1768 1.0000 Uiso
H102 H 0.2656 0.0911 0.7857 0.1770 1.0000 Uiso
H103 H 0.1349 0.0111 0.7039 0.1770 1.0000 Uiso
H81 H 0.4346 0.1172 0.6788 0.1857 1.0000 Uiso
H82 H 0.4047 0.2175 0.7468 0.1863 1.0000 Uiso
H83 H 0.3941 0.2135 0.6398 0.1860 1.0000 Uiso
H91 H 0.2334 -0.0354 0.5449 0.2019 1.0000 Uiso
H92 H 0.1015 0.0024 0.5238 0.2023 1.0000 Uiso
H93 H 0.2183 0.0663 0.5019 0.2020 1.0000 Uiso
H501 H -0.7764 0.3575 0.3352 0.1482 0.5000 Uiso
H502 H -0.7871 0.3357 0.4316 0.1477 0.5000 Uiso
H503 H -0.7125 0.2682 0.3729 0.1479 0.5000 Uiso
H1 H 0.3971 -0.0153 0.3972 0.2365 1.0000 Uiso
H532 H 0.4793 0.1133 0.4441 0.2363 1.0000 Uiso
H4 H 0.0921 0.1854 0.0275 0.1070 1.0000 Uiso
H12 H 0.1652 0.1193 -0.0060 0.1074 1.0000 Uiso
H533 H -0.2828 -0.0723 -0.1892 0.3720 1.0000 Uiso
H534 H -0.3011 -0.1925 -0.2694 0.3722 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 2_555 Na1 N4 2_555 83.11(12) yes
O3 2_555 Na1 N2 2_566 166.96(15) yes
N4 2_555 Na1 N2 2_566 97.78(13) yes
O3 2_555 Na1 O3 . 87.63(12) yes
N4 2_555 Na1 O3 . 88.89(13) yes
N2 2_566 Na1 O3 . 79.40(13) yes
O3 2_555 Na1 N6 . 88.96(13) yes
N4 2_555 Na1 N6 . 168.22(16) yes
N2 2_566 Na1 N6 . 91.92(14) yes
O3 . Na1 N6 . 99.51(13) yes
O3 2_555 Na1 O4 . 103.1(3) yes
N4 2_555 Na1 O4 . 86.5(3) yes
N2 2_566 Na1 O4 . 90.0(3) yes
O3 . Na1 O4 . 167.7(4) yes
N6 . Na1 O4 . 86.8(4) yes
O3 2_555 Na1 H533 . 95.9 no
N4 2_555 Na1 H533 . 109.3 no
N2 2_566 Na1 H533 . 96.1 no
O3 . Na1 H533 . 161.7 no
N6 . Na1 H533 . 62.7 no
O4 . Na1 H533 . 24.8 no
C33 . O2 C34 . 110.6(3) yes
C15 . O1 C14 . 109.6(2) yes
Na1 2_555 O3 Na1 . 92.37(12) yes
Na1 2_555 O3 H4 . 118.9 no
Na1 . O3 H4 . 115.3 no
Na1 2_555 O3 H12 . 104.2 no
Na1 . O3 H12 . 117.0 no
H4 . O3 H12 . 108.4 no
O1 . C15 C16 . 110.7(3) yes
O1 . C15 C20 . 117.6(3) yes
C16 . C15 C20 . 131.8(3) yes
O1 . C14 C13 . 103.6(3) yes
O1 . C14 C18 . 106.7(3) yes
C13 . C14 C18 . 114.2(3) yes
O1 . C14 C17 . 106.3(3) yes
C13 . C14 C17 . 111.7(3) yes
C18 . C14 C17 . 113.4(3) yes
C14 . C13 C16 . 106.5(3) yes
C14 . C13 C12 . 120.7(3) yes
C16 . C13 C12 . 132.8(3) yes
C15 . C16 C13 . 109.6(3) yes
C15 . C16 C19 . 123.3(3) yes
C13 . C16 C19 . 127.1(3) yes
C1 . C2 C30 . 122.2(3) yes
C1 . C2 C3 . 116.2(3) yes
C30 . C2 C3 . 121.6(3) yes
C34 . C35 C32 . 110.3(3) yes
C34 . C35 C38 . 127.4(3) yes
C32 . C35 C38 . 122.2(3) yes
O2 . C33 C32 . 103.0(3) yes
O2 . C33 C37 . 104.8(3) yes
C32 . C33 C37 . 111.6(3) yes
O2 . C33 C36 . 106.1(3) yes
C32 . C33 C36 . 114.7(3) yes
C37 . C33 C36 . 115.1(3) yes
C32 . C31 C30 . 126.4(3) yes
C32 . C31 H311 . 117.1 no
C30 . C31 H311 . 116.5 no
Cl1 . C1 C2 . 117.9(3) yes
Cl1 . C1 C6 . 116.9(3) yes
C2 . C1 C6 . 125.1(3) yes
C1 . C6 C5 . 117.6(3) yes
C1 . C6 C11 . 122.9(3) yes
C5 . C6 C11 . 119.5(3) yes
C15 . C20 C22 . 120.6(3) yes
C15 . C20 C21 . 124.6(3) yes
C22 . C20 C21 . 114.8(3) yes
C35 . C34 O2 . 110.2(3) yes
C35 . C34 C39 . 132.2(3) yes
O2 . C34 C39 . 117.6(3) yes
C33 . C32 C35 . 105.7(3) yes
C33 . C32 C31 . 127.6(3) yes
C35 . C32 C31 . 126.6(3) yes
C16 . C19 N1 . 178.2(4) yes
C31 . C30 C2 . 126.8(3) yes
C31 . C30 H301 . 115.4 no
C2 . C30 H301 . 117.8 no
C6 . C5 C4 . 116.5(3) yes
C6 . C5 H51 . 108.5 no
C4 . C5 H51 . 108.5 no
C6 . C5 H52 . 107.5 no
C4 . C5 H52 . 107.2 no
H51 . C5 H52 . 108.5 no
C6 . C11 C12 . 125.3(3) yes
C6 . C11 H111 . 117.0 no
C12 . C11 H111 . 117.7 no
C13 . C12 C11 . 125.0(3) yes
C13 . C12 H121 . 116.9 no
C11 . C12 H121 . 118.1 no
Na1 2_566 N2 C21 . 125.7(3) yes
C14 . C18 H181 . 110.0 no
C14 . C18 H182 . 110.1 no
H181 . C18 H182 . 107.7 no
C14 . C18 H183 . 111.8 no
H181 . C18 H183 . 106.1 no
H182 . C18 H183 . 110.8 no
C35 . C38 N4 . 176.8(4) yes
C20 . C22 N3 . 177.0(4) yes
C20 . C21 N2 . 176.0(4) yes
Na1 . N6 C40 . 163.3(4) yes
N6 . C40 C39 . 179.0(4) yes
Na1 2_555 N4 C38 . 169.0(4) yes
C40 . C39 C34 . 121.7(4) yes
C40 . C39 C41 . 118.1(3) yes
C34 . C39 C41 . 120.0(3) yes
C14 . C17 H171 . 110.2 no
C14 . C17 H172 . 110.4 no
H171 . C17 H172 . 107.2 no
C14 . C17 H173 . 112.0 no
H171 . C17 H173 . 108.4 no
H172 . C17 H173 . 108.6 no
C33 . C37 H371 . 111.0 no
C33 . C37 H372 . 111.6 no
H371 . C37 H372 . 108.1 no
C33 . C37 H373 . 109.0 no
H371 . C37 H373 . 109.5 no
H372 . C37 H373 . 107.6 no
C4 . C7 C10 . 106.6(4) yes
C4 . C7 C8 . 114.1(4) yes
C10 . C7 C8 . 107.9(5) yes
C4 . C7 C9 . 110.4(4) yes
C10 . C7 C9 . 105.8(5) yes
C8 . C7 C9 . 111.6(5) yes
C7 . C4 C5 . 113.3(3) yes
C7 . C4 C3 . 115.8(4) yes
C5 . C4 C3 . 114.5(4) yes
C7 . C4 H41 . 105.1 no
C5 . C4 H41 . 104.3 no
C3 . C4 H41 . 101.9 no
C33 . C36 H361 . 111.9 no
C33 . C36 H362 . 110.3 no
H361 . C36 H362 . 107.7 no
C33 . C36 H363 . 112.0 no
H361 . C36 H363 . 106.1 no
H362 . C36 H363 . 108.6 no
C53 . C52 C51 . 121.3(5) yes
C53 . C52 H521 . 120.1 no
C51 . C52 H521 . 118.6 no
C2 . C3 C4 . 113.3(3) yes
C2 . C3 H31 . 107.0 no
C4 . C3 H31 . 103.6 no
C2 . C3 H32 . 112.8 no
C4 . C3 H32 . 110.8 no
H31 . C3 H32 . 108.7 no
C39 . C41 N5 . 178.5(6) yes
C51 2_466 C53 C52 . 122.8(5) yes
C51 2_466 C53 H531 . 118.6 no
C52 . C53 H531 . 118.6 no
C53 2_466 C51 C52 . 115.9(6) yes
C53 2_466 C51 C50 . 124.9(6) yes
C52 . C51 C50 . 119.2(7) yes
C7 . C10 H101 . 109.4 no
C7 . C10 H102 . 108.4 no
H101 . C10 H102 . 109.3 no
C7 . C10 H103 . 109.1 no
H101 . C10 H103 . 110.4 no
H102 . C10 H103 . 110.2 no
C7 . C8 H81 . 111.7 no
C7 . C8 H82 . 108.0 no
H81 . C8 H82 . 108.7 no
C7 . C8 H83 . 111.2 no
H81 . C8 H83 . 108.5 no
H82 . C8 H83 . 108.6 no
C7 . C9 H91 . 111.2 no
C7 . C9 H92 . 108.7 no
H91 . C9 H92 . 109.5 no
C7 . C9 H93 . 108.1 no
H91 . C9 H93 . 110.0 no
H92 . C9 H93 . 109.2 no
C51 . C50 H501 . 108.7 no
C51 . C50 H502 . 109.8 no
H501 . C50 H502 . 109.7 no
C51 . C50 H503 . 110.1 no
H501 . C50 H503 . 109.0 no
H502 . C50 H503 . 109.5 no
H1 . O5 H532 . 144.3 no
Na1 . O4 H533 . 47.9 no
Na1 . O4 H534 . 116.6 no
H533 . O4 H534 . 117.9 no
Na1 . H533 O4 . 107.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C1 . 1.753(4) yes
Na1 O3 2_555 2.340(3) yes
Na1 N4 2_555 2.408(4) yes
Na1 N2 2_566 2.439(4) yes
Na1 O3 . 2.480(4) yes
Na1 N6 . 2.457(4) yes
Na1 O4 . 2.393(8) yes
Na1 H533 . 1.861 no
O2 C33 . 1.488(4) yes
O2 C34 . 1.323(4) yes
O1 C15 . 1.351(4) yes
O1 C14 . 1.489(4) yes
O3 H4 . 0.827 no
O3 H12 . 0.837 no
C15 C16 . 1.417(5) yes
C15 C20 . 1.375(5) yes
C14 C13 . 1.525(5) yes
C14 C18 . 1.514(6) yes
C14 C17 . 1.514(6) yes
C13 C16 . 1.409(5) yes
C13 C12 . 1.395(5) yes
C16 C19 . 1.416(5) yes
C2 C1 . 1.399(5) yes
C2 C30 . 1.393(5) yes
C2 C3 . 1.518(5) yes
C35 C34 . 1.417(6) yes
C35 C32 . 1.402(5) yes
C35 C38 . 1.414(5) yes
C33 C32 . 1.530(5) yes
C33 C37 . 1.526(6) yes
C33 C36 . 1.505(6) yes
C31 C32 . 1.373(5) yes
C31 C30 . 1.406(5) yes
C31 H311 . 0.944 no
C1 C6 . 1.402(5) yes
C6 C5 . 1.520(5) yes
C6 C11 . 1.395(5) yes
C20 C22 . 1.432(6) yes
C20 C21 . 1.414(6) yes
C34 C39 . 1.384(5) yes
C19 N1 . 1.154(5) yes
C30 H301 . 0.953 no
C5 C4 . 1.485(6) yes
C5 H51 . 0.961 no
C5 H52 . 0.969 no
C11 C12 . 1.392(5) yes
C11 H111 . 0.922 no
C12 H121 . 0.926 no
N2 C21 . 1.149(5) yes
N3 C22 . 1.142(5) yes
C18 H181 . 0.964 no
C18 H182 . 0.960 no
C18 H183 . 0.975 no
C38 N4 . 1.149(5) yes
N6 C40 . 1.161(5) yes
C40 C39 . 1.425(6) yes
C39 C41 . 1.399(6) yes
C17 H171 . 0.951 no
C17 H172 . 0.943 no
C17 H173 . 0.977 no
C37 H371 . 0.949 no
C37 H372 . 0.956 no
C37 H373 . 0.948 no
C7 C4 . 1.566(5) yes
C7 C10 . 1.526(7) yes
C7 C8 . 1.475(8) yes
C7 C9 . 1.538(7) yes
C4 C3 . 1.478(6) yes
C4 H41 . 1.008 no
C36 H361 . 0.968 no
C36 H362 . 0.971 no
C36 H363 . 0.964 no
C52 C53 . 1.335(8) yes
C52 C51 . 1.422(8) yes
C52 H521 . 0.940 no
C3 H31 . 0.970 no
C3 H32 . 0.959 no
C41 N5 . 1.177(6) yes
C53 C51 2_466 1.431(8) yes
C53 H531 . 0.922 no
C51 C50 . 1.358(14) yes
C10 H101 . 0.957 no
C10 H102 . 0.974 no
C10 H103 . 0.966 no
C8 H81 . 0.959 no
C8 H82 . 0.960 no
C8 H83 . 0.945 no
C9 H91 . 0.963 no
C9 H92 . 0.954 no
C9 H93 . 0.968 no
C50 H501 . 0.954 no
C50 H502 . 0.950 no
C50 H503 . 0.954 no
O5 H1 . 0.852 no
O5 H532 . 0.842 no
O4 H533 . 1.051 no
O4 H534 . 0.851 no
