#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000500.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_7000500
loop_
_publ_author_name
'Redshaw, Carl'
'Homden, Damien'
'Hughes, David L.'
'Wright, Joseph A.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 New structural motifs in chromium(iii) calix[4 and 6]arene chemistry
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1231
_journal_page_last               1242
_journal_paper_doi               10.1039/b813313a
_journal_year                    2009
_chemical_formula_moiety         'C140 H176 Cr2 N4 Na2 O14, 4(C2 H3 N)'
_chemical_formula_sum            'C148 H188 Cr2 N8 Na2 O14'
_chemical_formula_weight         2453.04
_chemical_name_common            'Compound 9'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.1033(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8211(11)
_cell_length_b                   18.3704(13)
_cell_length_c                   24.2099(17)
_cell_measurement_reflns_used    11810
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.22
_cell_volume                     6853.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin et al, 1993)'
_computing_publication_material
;
SHELXTL, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60130
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS v2007/2; Sheldrick, 2007)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         14125
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+4.2729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                8950
_reflns_number_total             14125
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b813313a.txt
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7000500
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.03814(3) 0.02114(2) 0.449031(18) 0.02368(12) Uani 1 1 d . . .
O1 O 0.15399(12) 0.01105(10) 0.43250(8) 0.0266(4) Uani 1 1 d . . .
O2 O 0.06020(13) 0.11585(10) 0.49336(8) 0.0272(4) Uani 1 1 d D . .
H2 H 0.039(2) 0.1076(18) 0.5217(12) 0.041 Uiso 1 1 d D . .
O3 O -0.00722(13) 0.08330(10) 0.57129(8) 0.0288(4) Uani 1 1 d . . .
O4 O 0.00625(12) -0.06884(10) 0.62121(8) 0.0275(4) Uani 1 1 d . . .
O5 O 0.24239(15) -0.09735(11) 0.57360(9) 0.0358(5) Uani 1 1 d D . .
H5 H 0.254(2) -0.093(2) 0.5425(12) 0.054 Uiso 1 1 d D . .
O6 O 0.24488(15) -0.09328(12) 0.47058(9) 0.0389(5) Uani 1 1 d D . .
H6 H 0.213(2) -0.0611(18) 0.4518(15) 0.058 Uiso 1 1 d D . .
O7 O 0.07704(12) -0.01811(10) 0.52919(8) 0.0253(4) Uani 1 1 d D . .
H7 H 0.097(2) -0.0571(14) 0.5318(14) 0.038 Uiso 1 1 d D . .
C1 C 0.19383(18) 0.04532(15) 0.39540(11) 0.0262(6) Uani 1 1 d . . .
C2 C 0.22098(18) 0.00524(15) 0.35321(12) 0.0274(6) Uani 1 1 d . . .
C3 C 0.26431(18) 0.04053(16) 0.31714(12) 0.0296(6) Uani 1 1 d . . .
H3 H 0.2807 0.0131 0.2880 0.036 Uiso 1 1 calc R . .
C4 C 0.28475(19) 0.11409(16) 0.32177(12) 0.0326(7) Uani 1 1 d . . .
C5 C 0.26096(19) 0.15152(16) 0.36602(12) 0.0320(7) Uani 1 1 d . . .
H5A H 0.2753 0.2017 0.3710 0.038 Uiso 1 1 calc R . .
C6 C 0.21748(18) 0.11901(16) 0.40309(12) 0.0294(6) Uani 1 1 d . . .
C7 C 0.3373(2) 0.15331(17) 0.28434(13) 0.0392(8) Uani 1 1 d . . .
C8 C 0.3474(3) 0.1080(2) 0.23449(15) 0.0516(9) Uani 1 1 d . . .
H8A H 0.3833 0.0653 0.2480 0.077 Uiso 1 1 calc R . .
H8B H 0.3753 0.1372 0.2098 0.077 Uiso 1 1 calc R . .
H8C H 0.2901 0.0921 0.2132 0.077 Uiso 1 1 calc R . .
C9 C 0.4283(3) 0.1708(3) 0.32081(17) 0.0675(12) Uani 1 1 d . . .
H9A H 0.4589 0.1253 0.3337 0.101 Uiso 1 1 calc R . .
H9B H 0.4226 0.1997 0.3538 0.101 Uiso 1 1 calc R . .
H9C H 0.4612 0.1985 0.2981 0.101 Uiso 1 1 calc R . .
C10 C 0.2930(3) 0.22447(19) 0.26214(17) 0.0599(11) Uani 1 1 d . . .
H10A H 0.3258 0.2483 0.2374 0.090 Uiso 1 1 calc R . .
H10B H 0.2908 0.2566 0.2941 0.090 Uiso 1 1 calc R . .
H10C H 0.2338 0.2144 0.2406 0.090 Uiso 1 1 calc R . .
C11 C 0.20916(19) 0.15893(16) 0.45604(12) 0.0311(6) Uani 1 1 d . . .
H11A H 0.2085 0.1222 0.4858 0.037 Uiso 1 1 calc R . .
H11B H 0.2622 0.1887 0.4689 0.037 Uiso 1 1 calc R . .
C12 C 0.06339(19) 0.18725(14) 0.47648(11) 0.0264(6) Uani 1 1 d . . .
C13 C 0.13186(19) 0.20808(15) 0.45264(12) 0.0290(6) Uani 1 1 d . . .
C14 C 0.1314(2) 0.27841(16) 0.43124(13) 0.0368(7) Uani 1 1 d . . .
H14 H 0.1772 0.2926 0.4140 0.044 Uiso 1 1 calc R . .
C15 C 0.0675(2) 0.32857(16) 0.43398(14) 0.0379(7) Uani 1 1 d . . .
C16 C 0.0046(2) 0.30745(16) 0.46295(13) 0.0343(7) Uani 1 1 d . . .
H16 H -0.0377 0.3421 0.4679 0.041 Uiso 1 1 calc R . .
C17 C 0.00139(19) 0.23760(15) 0.48489(12) 0.0289(6) Uani 1 1 d . . .
C18 C 0.0647(3) 0.40406(18) 0.40666(18) 0.0579(10) Uani 1 1 d U . .
C19 C 0.1303(4) 0.4144(2) 0.3720(2) 0.0882(16) Uani 1 1 d U . .
H19A H 0.1161 0.4582 0.3486 0.132 Uiso 1 1 calc R . .
H19B H 0.1302 0.3720 0.3475 0.132 Uiso 1 1 calc R . .
H19C H 0.1880 0.4200 0.3972 0.132 Uiso 1 1 calc R . .
C20 C -0.0233(4) 0.4077(3) 0.3586(3) 0.1055(17) Uani 1 1 d U . .
H20A H -0.0731 0.4060 0.3764 0.158 Uiso 1 1 calc R . .
H20B H -0.0258 0.3663 0.3328 0.158 Uiso 1 1 calc R . .
H20C H -0.0249 0.4532 0.3372 0.158 Uiso 1 1 calc R . .
C21 C 0.0582(6) 0.4619(2) 0.4459(3) 0.138(3) Uani 1 1 d U . .
H21A H 0.1086 0.4604 0.4780 0.207 Uiso 1 1 calc R . .
H21B H 0.0050 0.4557 0.4597 0.207 Uiso 1 1 calc R . .
H21C H 0.0565 0.5090 0.4266 0.207 Uiso 1 1 calc R . .
C22 C -0.06654(19) 0.21806(16) 0.51744(12) 0.0301(6) Uani 1 1 d . . .
H22A H -0.0944 0.1719 0.5020 0.036 Uiso 1 1 calc R . .
H22B H -0.1118 0.2563 0.5105 0.036 Uiso 1 1 calc R . .
C23 C -0.01243(18) 0.14128(15) 0.60577(11) 0.0259(6) Uani 1 1 d . . .
C24 C -0.03357(18) 0.20947(15) 0.58117(11) 0.0268(6) Uani 1 1 d . . .
C25 C -0.02772(19) 0.26969(16) 0.61683(12) 0.0300(6) Uani 1 1 d . . .
H25 H -0.0404 0.3165 0.6003 0.036 Uiso 1 1 calc R . .
C26 C -0.00403(19) 0.26410(16) 0.67556(12) 0.0309(6) Uani 1 1 d . . .
C27 C 0.01063(19) 0.19461(16) 0.69803(12) 0.0307(6) Uani 1 1 d . . .
H27 H 0.0244 0.1891 0.7381 0.037 Uiso 1 1 calc R . .
C28 C 0.00608(18) 0.13258(15) 0.66461(12) 0.0274(6) Uani 1 1 d . . .
C29 C 0.0010(2) 0.33239(17) 0.71291(14) 0.0399(8) Uani 1 1 d . . .
C30 C 0.0634(3) 0.3878(2) 0.69698(16) 0.0589(11) Uani 1 1 d . . .
H30A H 0.0671 0.4305 0.7216 0.088 Uiso 1 1 calc R . .
H30B H 0.0421 0.4026 0.6574 0.088 Uiso 1 1 calc R . .
H30C H 0.1210 0.3658 0.7017 0.088 Uiso 1 1 calc R . .
C31 C -0.0902(3) 0.3661(2) 0.70345(16) 0.0643(12) Uani 1 1 d . . .
H31A H -0.1302 0.3308 0.7140 0.096 Uiso 1 1 calc R . .
H31B H -0.1106 0.3792 0.6634 0.096 Uiso 1 1 calc R . .
H31C H -0.0879 0.4099 0.7269 0.096 Uiso 1 1 calc R . .
C32 C 0.0332(2) 0.31520(19) 0.77601(13) 0.0449(8) Uani 1 1 d . . .
H32A H 0.0911 0.2933 0.7825 0.067 Uiso 1 1 calc R . .
H32B H -0.0068 0.2811 0.7879 0.067 Uiso 1 1 calc R . .
H32C H 0.0361 0.3602 0.7981 0.067 Uiso 1 1 calc R . .
C33 C 0.01366(19) 0.05758(15) 0.69089(12) 0.0281(6) Uani 1 1 d . . .
H33A H 0.0120 0.0631 0.7313 0.034 Uiso 1 1 calc R . .
H33B H -0.0385 0.0295 0.6724 0.034 Uiso 1 1 calc R . .
C34 C 0.08239(18) -0.05206(15) 0.65632(11) 0.0268(6) Uani 1 1 d . . .
C35 C 0.09238(18) 0.01248(15) 0.68820(11) 0.0274(6) Uani 1 1 d . . .
C36 C 0.17282(19) 0.02993(15) 0.72228(12) 0.0308(6) Uani 1 1 d . . .
H36 H 0.1791 0.0747 0.7425 0.037 Uiso 1 1 calc R . .
C37 C 0.24501(19) -0.01590(16) 0.72799(12) 0.0319(6) Uani 1 1 d . . .
C38 C 0.2313(2) -0.08226(16) 0.69904(12) 0.0320(7) Uani 1 1 d . . .
H38 H 0.2780 -0.1160 0.7040 0.038 Uiso 1 1 calc R . .
C39 C 0.15309(19) -0.10100(15) 0.66359(12) 0.0297(6) Uani 1 1 d . . .
C40 C 0.3323(2) 0.00286(18) 0.76683(14) 0.0414(8) Uani 1 1 d . . .
C41 C 0.3411(3) 0.0839(2) 0.7785(2) 0.0730(13) Uani 1 1 d . . .
H41A H 0.3335 0.1103 0.7425 0.110 Uiso 1 1 calc R . .
H41B H 0.3989 0.0942 0.8021 0.110 Uiso 1 1 calc R . .
H41C H 0.2968 0.0995 0.7984 0.110 Uiso 1 1 calc R . .
C42 C 0.3374(3) -0.0356(3) 0.82299(17) 0.0732(13) Uani 1 1 d . . .
H42A H 0.2895 -0.0192 0.8395 0.110 Uiso 1 1 calc R . .
H42B H 0.3928 -0.0240 0.8490 0.110 Uiso 1 1 calc R . .
H42C H 0.3332 -0.0883 0.8167 0.110 Uiso 1 1 calc R . .
C43 C 0.4069(2) -0.0217(2) 0.74164(19) 0.0652(12) Uani 1 1 d . . .
H43A H 0.4052 -0.0748 0.7374 0.098 Uiso 1 1 calc R . .
H43B H 0.4620 -0.0072 0.7668 0.098 Uiso 1 1 calc R . .
H43C H 0.4017 0.0010 0.7044 0.098 Uiso 1 1 calc R . .
C44 C 0.1390(2) -0.17341(16) 0.63302(12) 0.0323(7) Uani 1 1 d . . .
H44A H 0.1161 -0.2081 0.6573 0.039 Uiso 1 1 calc R . .
H44B H 0.0935 -0.1667 0.5979 0.039 Uiso 1 1 calc R . .
C45 C 0.26547(19) -0.16865(16) 0.58623(12) 0.0308(6) Uani 1 1 d . . .
C46 C 0.21672(19) -0.20798(16) 0.61714(12) 0.0307(6) Uani 1 1 d . . .
C47 C 0.2383(2) -0.28020(17) 0.62953(13) 0.0353(7) Uani 1 1 d . . .
H47 H 0.2054 -0.3074 0.6507 0.042 Uiso 1 1 calc R . .
C48 C 0.3069(2) -0.31442(17) 0.61196(13) 0.0383(7) Uani 1 1 d . . .
C49 C 0.3542(2) -0.27311(17) 0.58220(13) 0.0369(7) Uani 1 1 d . . .
H49 H 0.4014 -0.2952 0.5703 0.044 Uiso 1 1 calc R . .
C50 C 0.3354(2) -0.19978(17) 0.56886(12) 0.0332(7) Uani 1 1 d . . .
C51 C 0.3267(3) -0.39496(19) 0.62628(16) 0.0518(9) Uani 1 1 d U . .
C52 C 0.2587(3) -0.4413(2) 0.5881(3) 0.1072(19) Uani 1 1 d U . .
H52A H 0.2013 -0.4295 0.5946 0.161 Uiso 1 1 calc R . .
H52B H 0.2713 -0.4929 0.5966 0.161 Uiso 1 1 calc R . .
H52C H 0.2593 -0.4317 0.5484 0.161 Uiso 1 1 calc R . .
C53 C 0.4130(3) -0.4183(2) 0.6140(2) 0.0772(13) Uani 1 1 d U . .
H53A H 0.4105 -0.4129 0.5734 0.116 Uiso 1 1 calc R . .
H53B H 0.4243 -0.4693 0.6250 0.116 Uiso 1 1 calc R . .
H53C H 0.4596 -0.3877 0.6357 0.116 Uiso 1 1 calc R . .
C54 C 0.3295(6) -0.4074(3) 0.6886(2) 0.150(3) Uani 1 1 d U . .
H54A H 0.3792 -0.3814 0.7117 0.224 Uiso 1 1 calc R . .
H54B H 0.3353 -0.4596 0.6970 0.224 Uiso 1 1 calc R . .
H54C H 0.2758 -0.3892 0.6974 0.224 Uiso 1 1 calc R . .
C55 C 0.3944(2) -0.15589(18) 0.54003(13) 0.0370(7) Uani 1 1 d . . .
H55A H 0.4545 -0.1738 0.5543 0.044 Uiso 1 1 calc R . .
H55B H 0.3931 -0.1047 0.5526 0.044 Uiso 1 1 calc R . .
C56 C 0.30344(19) -0.12149(16) 0.44301(12) 0.0309(6) Uani 1 1 d . . .
C57 C 0.3760(2) -0.15593(16) 0.47557(13) 0.0335(7) Uani 1 1 d . . .
C58 C 0.4350(2) -0.18752(17) 0.44750(14) 0.0383(7) Uani 1 1 d . . .
H58 H 0.4847 -0.2116 0.4693 0.046 Uiso 1 1 calc R . .
C59 C 0.4236(2) -0.18503(18) 0.38896(14) 0.0411(8) Uani 1 1 d . . .
C60 C 0.3506(2) -0.14859(17) 0.35843(13) 0.0359(7) Uani 1 1 d . . .
H60 H 0.3422 -0.1454 0.3184 0.043 Uiso 1 1 calc R . .
C61 C 0.28976(19) -0.11681(15) 0.38405(12) 0.0303(6) Uani 1 1 d . . .
C62 C 0.4879(2) -0.2187(2) 0.35757(16) 0.0546(10) Uani 1 1 d . . .
C63 C 0.5606(3) -0.2597(3) 0.3981(2) 0.0974(19) Uani 1 1 d . . .
H63A H 0.5369 -0.3034 0.4121 0.146 Uiso 1 1 calc R . .
H63B H 0.5864 -0.2281 0.4301 0.146 Uiso 1 1 calc R . .
H63C H 0.6053 -0.2738 0.3779 0.146 Uiso 1 1 calc R . .
C64 C 0.4389(3) -0.2703(3) 0.3126(2) 0.0785(14) Uani 1 1 d . . .
H64A H 0.3929 -0.2436 0.2865 0.118 Uiso 1 1 calc R . .
H64B H 0.4132 -0.3096 0.3308 0.118 Uiso 1 1 calc R . .
H64C H 0.4790 -0.2911 0.2914 0.118 Uiso 1 1 calc R . .
C65 C 0.5289(3) -0.1595(3) 0.3290(2) 0.0735(13) Uani 1 1 d . . .
H65A H 0.5679 -0.1815 0.3075 0.110 Uiso 1 1 calc R . .
H65B H 0.5621 -0.1267 0.3578 0.110 Uiso 1 1 calc R . .
H65C H 0.4834 -0.1320 0.3032 0.110 Uiso 1 1 calc R . .
C66 C 0.21122(19) -0.07697(15) 0.34998(12) 0.0297(6) Uani 1 1 d . . .
H66A H 0.1595 -0.0911 0.3641 0.036 Uiso 1 1 calc R . .
H66B H 0.2013 -0.0923 0.3098 0.036 Uiso 1 1 calc R . .
Na1 Na 0.20568(8) 0.02405(7) 0.59962(5) 0.0381(3) Uani 1 1 d . . .
N1 N 0.2083(2) 0.15362(18) 0.61185(13) 0.0529(8) Uani 1 1 d . . .
C67 C 0.2019(2) 0.2142(2) 0.60337(14) 0.0432(8) Uani 1 1 d . . .
C68 C 0.1930(3) 0.2921(2) 0.59130(17) 0.0559(10) Uani 1 1 d . . .
H68A H 0.1791 0.2998 0.5502 0.084 Uiso 1 1 calc R . .
H68B H 0.2476 0.3168 0.6083 0.084 Uiso 1 1 calc R . .
H68C H 0.1463 0.3120 0.6073 0.084 Uiso 1 1 calc R . .
N2 N 0.3359(2) 0.04316(19) 0.55661(18) 0.0690(10) Uani 1 1 d . . .
C69 C 0.3688(3) 0.0505(2) 0.5189(2) 0.0619(11) Uani 1 1 d . . .
C70 C 0.4115(3) 0.0585(3) 0.4715(2) 0.0792(14) Uani 1 1 d . . .
H70A H 0.4735 0.0677 0.4862 0.119 Uiso 1 1 calc R . .
H70B H 0.3855 0.0993 0.4476 0.119 Uiso 1 1 calc R . .
H70C H 0.4040 0.0136 0.4490 0.119 Uiso 1 1 calc R . .
N3 N 0.3936(3) 0.2950(3) 0.4422(2) 0.1071(16) Uani 1 1 d . . .
C71 C 0.3932(3) 0.3521(3) 0.4580(2) 0.0779(14) Uani 1 1 d . . .
C72 C 0.3957(4) 0.4252(3) 0.4811(3) 0.133(3) Uani 1 1 d . . .
H72A H 0.3508 0.4301 0.5029 0.200 Uiso 1 1 calc R . .
H72B H 0.3850 0.4606 0.4499 0.200 Uiso 1 1 calc R . .
H72C H 0.4528 0.4342 0.5059 0.200 Uiso 1 1 calc R . .
N4 N 0.3992(4) 0.6075(3) 0.45916(19) 0.1023(16) Uani 1 1 d . . .
C73 C 0.3378(4) 0.6419(3) 0.44585(19) 0.0707(12) Uani 1 1 d . . .
C74 C 0.2623(3) 0.6868(3) 0.4294(2) 0.0731(13) Uani 1 1 d . . .
H74A H 0.2600 0.7212 0.4600 0.110 Uiso 1 1 calc R . .
H74B H 0.2103 0.6562 0.4220 0.110 Uiso 1 1 calc R . .
H74C H 0.2651 0.7138 0.3949 0.110 Uiso 1 1 calc R . .
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cr1 O1 91.93(8) 3_556 . ?
O4 Cr1 O7 94.27(8) 3_556 3_556 ?
O1 Cr1 O7 172.25(8) . 3_556 ?
O4 Cr1 O3 101.58(8) 3_556 3_556 ?
O1 Cr1 O3 92.66(8) . 3_556 ?
O7 Cr1 O3 81.55(8) 3_556 3_556 ?
O4 Cr1 O7 171.65(8) 3_556 . ?
O1 Cr1 O7 93.80(8) . . ?
O7 Cr1 O7 80.55(8) 3_556 . ?
O3 Cr1 O7 84.23(8) 3_556 . ?
O4 Cr1 O2 93.56(8) 3_556 . ?
O1 Cr1 O2 97.55(8) . . ?
O7 Cr1 O2 86.71(8) 3_556 . ?
O3 Cr1 O2 161.43(7) 3_556 . ?
O7 Cr1 O2 79.67(8) . . ?
C1 O1 Cr1 132.88(17) . . ?
C12 O2 Cr1 132.19(16) . . ?
C23 O3 Cr1 147.85(16) . 3_556 ?
C34 O4 Cr1 123.85(16) . 3_556 ?
C45 O5 Na1 152.35(18) . . ?
Cr1 O7 Cr1 99.45(8) 3_556 . ?
Cr1 O7 Na1 118.88(9) 3_556 . ?
Cr1 O7 Na1 124.99(9) . . ?
O1 C1 C2 120.1(2) . . ?
O1 C1 C6 120.4(2) . . ?
C2 C1 C6 119.1(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C66 119.4(2) . . ?
C1 C2 C66 121.0(2) . . ?
C2 C3 C4 122.9(3) . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 C7 123.7(3) . . ?
C5 C4 C7 119.8(3) . . ?
C6 C5 C4 123.1(3) . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C11 119.6(3) . . ?
C1 C6 C11 120.6(2) . . ?
C8 C7 C10 108.4(3) . . ?
C8 C7 C4 112.5(3) . . ?
C10 C7 C4 110.0(3) . . ?
C8 C7 C9 108.7(3) . . ?
C10 C7 C9 108.6(3) . . ?
C4 C7 C9 108.6(3) . . ?
C13 C11 C6 118.1(3) . . ?
O2 C12 C13 118.0(2) . . ?
O2 C12 C17 120.9(2) . . ?
C13 C12 C17 121.1(2) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C11 120.8(3) . . ?
C12 C13 C11 120.7(2) . . ?
C15 C14 C13 122.9(3) . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C18 122.1(3) . . ?
C16 C15 C18 121.0(3) . . ?
C17 C16 C15 122.6(3) . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 C22 120.6(3) . . ?
C12 C17 C22 121.6(2) . . ?
C21 C18 C19 116.1(4) . . ?
C21 C18 C15 112.4(3) . . ?
C19 C18 C15 113.8(3) . . ?
C21 C18 C20 105.5(5) . . ?
C19 C18 C20 100.9(4) . . ?
C15 C18 C20 106.7(3) . . ?
C17 C22 C24 115.6(2) . . ?
O3 C23 C24 118.7(2) . . ?
O3 C23 C28 120.4(2) . . ?
C24 C23 C28 120.8(2) . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 C22 120.4(3) . . ?
C23 C24 C22 121.4(2) . . ?
C26 C25 C24 122.7(3) . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C29 122.6(3) . . ?
C25 C26 C29 120.5(3) . . ?
C26 C27 C28 123.0(3) . . ?
C27 C28 C23 118.1(3) . . ?
C27 C28 C33 120.9(2) . . ?
C23 C28 C33 120.8(2) . . ?
C30 C29 C32 107.5(3) . . ?
C30 C29 C26 110.2(3) . . ?
C32 C29 C26 112.3(3) . . ?
C30 C29 C31 109.4(3) . . ?
C32 C29 C31 108.7(3) . . ?
C26 C29 C31 108.6(3) . . ?
C35 C33 C28 118.0(2) . . ?
O4 C34 C35 121.0(2) . . ?
O4 C34 C39 120.2(3) . . ?
C35 C34 C39 118.8(3) . . ?
O4 C34 Na1 113.79(16) . . ?
C35 C34 Na1 81.54(16) . . ?
C39 C34 Na1 76.91(15) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 C33 120.1(3) . . ?
C34 C35 C33 119.7(3) . . ?
C36 C35 Na1 78.42(16) . . ?
C34 C35 Na1 71.83(15) . . ?
C33 C35 Na1 127.21(17) . . ?
C35 C36 C37 122.5(3) . . ?
C38 C37 C36 116.4(3) . . ?
C38 C37 C40 121.5(3) . . ?
C36 C37 C40 122.0(3) . . ?
C38 C37 Na1 74.47(16) . . ?
C36 C37 Na1 77.64(17) . . ?
C40 C37 Na1 120.69(19) . . ?
C39 C38 C37 123.0(3) . . ?
C39 C38 Na1 74.29(16) . . ?
C37 C38 Na1 79.36(17) . . ?
C38 C39 C34 119.4(3) . . ?
C38 C39 C44 122.3(3) . . ?
C34 C39 C44 118.2(3) . . ?
C38 C39 Na1 79.34(17) . . ?
C34 C39 Na1 75.67(15) . . ?
C44 C39 Na1 116.67(17) . . ?
C43 C40 C41 108.7(3) . . ?
C43 C40 C42 109.5(3) . . ?
C41 C40 C42 107.8(3) . . ?
C43 C40 C37 111.4(3) . . ?
C41 C40 C37 111.7(3) . . ?
C42 C40 C37 107.7(3) . . ?
C46 C44 C39 117.2(3) . . ?
O5 C45 C46 117.5(2) . . ?
O5 C45 C50 120.9(3) . . ?
C46 C45 C50 121.6(3) . . ?
C47 C46 C45 118.3(3) . . ?
C47 C46 C44 121.5(3) . . ?
C45 C46 C44 120.1(3) . . ?
C46 C47 C48 122.2(3) . . ?
C49 C48 C47 117.5(3) . . ?
C49 C48 C51 122.8(3) . . ?
C47 C48 C51 119.7(3) . . ?
C48 C49 C50 122.5(3) . . ?
C45 C50 C49 117.8(3) . . ?
C45 C50 C55 122.3(3) . . ?
C49 C50 C55 119.8(3) . . ?
C52 C51 C54 112.3(5) . . ?
C52 C51 C53 105.5(4) . . ?
C54 C51 C53 109.0(4) . . ?
C52 C51 C48 108.9(3) . . ?
C54 C51 C48 109.2(3) . . ?
C53 C51 C48 111.9(3) . . ?
C50 C55 C57 118.5(3) . . ?
O6 C56 C57 117.5(3) . . ?
O6 C56 C61 120.8(3) . . ?
C57 C56 C61 121.6(3) . . ?
C56 C57 C58 118.0(3) . . ?
C56 C57 C55 121.5(3) . . ?
C58 C57 C55 120.3(3) . . ?
C59 C58 C57 122.4(3) . . ?
C58 C59 C60 117.3(3) . . ?
C58 C59 C62 123.1(3) . . ?
C60 C59 C62 119.7(3) . . ?
C61 C60 C59 122.7(3) . . ?
C60 C61 C56 117.9(3) . . ?
C60 C61 C66 121.8(3) . . ?
C56 C61 C66 120.3(2) . . ?
C65 C62 C64 108.9(4) . . ?
C65 C62 C63 107.9(4) . . ?
C64 C62 C63 109.9(4) . . ?
C65 C62 C59 109.8(3) . . ?
C64 C62 C59 108.7(3) . . ?
C63 C62 C59 111.6(3) . . ?
C61 C66 C2 113.0(2) . . ?
N1 Na1 O5 161.29(10) . . ?
N1 Na1 O7 112.69(10) . . ?
O5 Na1 O7 74.93(8) . . ?
N1 Na1 N2 85.43(11) . . ?
O5 Na1 N2 75.86(10) . . ?
O7 Na1 N2 112.33(11) . . ?
N1 Na1 C34 113.83(10) . . ?
O5 Na1 C34 84.74(8) . . ?
O7 Na1 C34 69.31(7) . . ?
N2 Na1 C34 158.95(11) . . ?
N1 Na1 C39 134.20(10) . . ?
O5 Na1 C39 62.56(8) . . ?
O7 Na1 C39 80.44(8) . . ?
N2 Na1 C39 131.78(11) . . ?
C34 Na1 C39 27.42(8) . . ?
N1 Na1 C38 122.81(10) . . ?
O5 Na1 C38 67.64(8) . . ?
O7 Na1 C38 106.59(8) . . ?
N2 Na1 C38 115.93(11) . . ?
C34 Na1 C38 47.15(8) . . ?
C39 Na1 C38 26.37(8) . . ?
N1 Na1 C35 88.80(9) . . ?
O5 Na1 C35 109.09(8) . . ?
O7 Na1 C35 86.60(8) . . ?
N2 Na1 C35 160.99(12) . . ?
C34 Na1 C35 26.63(8) . . ?
C39 Na1 C35 46.89(8) . . ?
C38 Na1 C35 53.49(8) . . ?
N1 Na1 C37 96.70(10) . . ?
O5 Na1 C37 92.12(8) . . ?
O7 Na1 C37 124.25(8) . . ?
N2 Na1 C37 116.44(12) . . ?
C34 Na1 C37 55.45(8) . . ?
C39 Na1 C37 47.07(8) . . ?
C38 Na1 C37 26.17(8) . . ?
C35 Na1 C37 46.33(8) . . ?
C67 N1 Na1 162.8(3) . . ?
N1 C67 C68 178.9(4) . . ?
C69 N2 Na1 153.3(4) . . ?
N2 C69 C70 178.8(5) . . ?
N3 C71 C72 177.3(7) . . ?
N4 C73 C74 178.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O4 1.9003(19) 3_556 ?
Cr1 O1 1.9715(18) . ?
Cr1 O7 2.0094(19) 3_556 ?
Cr1 O3 2.0133(19) 3_556 ?
Cr1 O7 2.0306(19) . ?
Cr1 O2 2.0325(19) . ?
O1 C1 1.363(3) . ?
O2 C12 1.378(3) . ?
O3 C23 1.367(3) . ?
O3 Cr1 2.0133(19) 3_556 ?
O4 C34 1.343(3) . ?
O4 Cr1 1.9003(19) 3_556 ?
O5 C45 1.375(3) . ?
O5 Na1 2.424(2) . ?
O6 C56 1.361(3) . ?
O7 Cr1 2.0094(19) 3_556 ?
O7 Na1 2.465(2) . ?
C1 C2 1.403(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.387(4) . ?
C2 C66 1.518(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.395(4) . ?
C4 C7 1.540(4) . ?
C5 C6 1.384(4) . ?
C6 C11 1.508(4) . ?
C7 C8 1.504(5) . ?
C7 C10 1.523(5) . ?
C7 C9 1.542(5) . ?
C11 C13 1.507(4) . ?
C12 C13 1.392(4) . ?
C12 C17 1.396(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.396(4) . ?
C15 C18 1.533(4) . ?
C16 C17 1.394(4) . ?
C17 C22 1.513(4) . ?
C18 C21 1.445(6) . ?
C18 C19 1.487(5) . ?
C18 C20 1.601(7) . ?
C22 C24 1.521(4) . ?
C23 C24 1.395(4) . ?
C23 C28 1.397(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.390(4) . ?
C26 C27 1.386(4) . ?
C26 C29 1.538(4) . ?
C27 C28 1.390(4) . ?
C28 C33 1.511(4) . ?
C29 C30 1.527(5) . ?
C29 C32 1.530(4) . ?
C29 C31 1.538(5) . ?
C33 C35 1.510(4) . ?
C34 C35 1.404(4) . ?
C34 C39 1.415(4) . ?
C34 Na1 2.976(3) . ?
C35 C36 1.388(4) . ?
C35 Na1 3.098(3) . ?
C36 C37 1.400(4) . ?
C37 C38 1.398(4) . ?
C37 C40 1.524(4) . ?
C37 Na1 3.116(3) . ?
C38 C39 1.380(4) . ?
C38 Na1 3.055(3) . ?
C39 C44 1.514(4) . ?
C39 Na1 2.992(3) . ?
C40 C43 1.514(5) . ?
C40 C41 1.516(5) . ?
C40 C42 1.518(5) . ?
C44 C46 1.509(4) . ?
C45 C46 1.392(4) . ?
C45 C50 1.393(4) . ?
C46 C47 1.386(4) . ?
C47 C48 1.401(4) . ?
C48 C49 1.378(4) . ?
C48 C51 1.536(4) . ?
C49 C50 1.401(4) . ?
C50 C55 1.518(4) . ?
C51 C52 1.512(6) . ?
C51 C54 1.517(6) . ?
C51 C53 1.523(6) . ?
C55 C57 1.521(4) . ?
C56 C57 1.390(4) . ?
C56 C61 1.397(4) . ?
C57 C58 1.398(4) . ?
C58 C59 1.388(5) . ?
C59 C60 1.393(5) . ?
C59 C62 1.532(4) . ?
C60 C61 1.387(4) . ?
C61 C66 1.515(4) . ?
C62 C65 1.512(6) . ?
C62 C64 1.517(6) . ?
C62 C63 1.530(6) . ?
Na1 N1 2.398(4) . ?
Na1 N2 2.535(4) . ?
N1 C67 1.132(5) . ?
C67 C68 1.461(5) . ?
N2 C69 1.157(5) . ?
C69 C70 1.465(7) . ?
N3 C71 1.118(6) . ?
C71 C72 1.451(8) . ?
N4 C73 1.144(6) . ?
C73 C74 1.431(7) . ?
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
O2 H2 O3 0.84(2) 1.60(2) 2.443(2) 173(3) .
O5 H5 O6 0.82(3) 1.71(3) 2.505(3) 162(4) .
O6 H6 O1 0.84(3) 1.62(3) 2.447(3) 164(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cr1 O1 C1 18.7(2) 3_556 . . . ?
O3 Cr1 O1 C1 120.4(2) 3_556 . . . ?
O7 Cr1 O1 C1 -155.2(2) . . . . ?
O2 Cr1 O1 C1 -75.1(2) . . . . ?
O4 Cr1 O2 C12 -14.8(2) 3_556 . . . ?
O1 Cr1 O2 C12 77.6(2) . . . . ?
O7 Cr1 O2 C12 -108.9(2) 3_556 . . . ?
O3 Cr1 O2 C12 -159.6(3) 3_556 . . . ?
O7 Cr1 O2 C12 170.2(2) . . . . ?
O1 Cr1 O7 Cr1 -174.66(8) . . . 3_556 ?
O7 Cr1 O7 Cr1 0.0 3_556 . . 3_556 ?
O3 Cr1 O7 Cr1 -82.36(8) 3_556 . . 3_556 ?
O2 Cr1 O7 Cr1 88.35(9) . . . 3_556 ?
O1 Cr1 O7 Na1 49.78(11) . . . . ?
O7 Cr1 O7 Na1 -135.57(14) 3_556 . . . ?
O3 Cr1 O7 Na1 142.07(11) 3_556 . . . ?
O2 Cr1 O7 Na1 -47.22(11) . . . . ?
Cr1 O1 C1 C2 -119.1(3) . . . . ?
Cr1 O1 C1 C6 68.6(3) . . . . ?
O1 C1 C2 C3 -177.6(3) . . . . ?
C6 C1 C2 C3 -5.2(4) . . . . ?
O1 C1 C2 C66 -3.4(4) . . . . ?
C6 C1 C2 C66 169.0(3) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C66 C2 C3 C4 -172.3(3) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C4 C7 176.4(3) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C7 C4 C5 C6 -176.8(3) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C4 C5 C6 C11 168.5(3) . . . . ?
O1 C1 C6 C5 177.4(3) . . . . ?
C2 C1 C6 C5 5.0(4) . . . . ?
O1 C1 C6 C11 7.4(4) . . . . ?
C2 C1 C6 C11 -165.0(3) . . . . ?
C3 C4 C7 C8 12.4(5) . . . . ?
C5 C4 C7 C8 -172.7(3) . . . . ?
C3 C4 C7 C10 133.4(3) . . . . ?
C5 C4 C7 C10 -51.7(4) . . . . ?
C3 C4 C7 C9 -107.9(4) . . . . ?
C5 C4 C7 C9 67.0(4) . . . . ?
C5 C6 C11 C13 89.3(3) . . . . ?
C1 C6 C11 C13 -100.7(3) . . . . ?
Cr1 O2 C12 C13 -68.3(3) . . . . ?
Cr1 O2 C12 C17 113.9(3) . . . . ?
O2 C12 C13 C14 174.7(3) . . . . ?
C17 C12 C13 C14 -7.4(4) . . . . ?
O2 C12 C13 C11 -12.2(4) . . . . ?
C17 C12 C13 C11 165.6(3) . . . . ?
C6 C11 C13 C14 -81.5(4) . . . . ?
C6 C11 C13 C12 105.6(3) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C11 C13 C14 C15 -171.4(3) . . . . ?
C13 C14 C15 C16 4.2(5) . . . . ?
C13 C14 C15 C18 -175.8(3) . . . . ?
C14 C15 C16 C17 -4.6(5) . . . . ?
C18 C15 C16 C17 175.4(3) . . . . ?
C15 C16 C17 C12 -0.8(5) . . . . ?
C15 C16 C17 C22 178.2(3) . . . . ?
O2 C12 C17 C16 -175.2(3) . . . . ?
C13 C12 C17 C16 7.0(4) . . . . ?
O2 C12 C17 C22 5.7(4) . . . . ?
C13 C12 C17 C22 -172.1(3) . . . . ?
C14 C15 C18 C21 -128.0(5) . . . . ?
C16 C15 C18 C21 52.1(6) . . . . ?
C14 C15 C18 C19 6.6(6) . . . . ?
C16 C15 C18 C19 -173.4(4) . . . . ?
C14 C15 C18 C20 116.9(4) . . . . ?
C16 C15 C18 C20 -63.0(5) . . . . ?
C16 C17 C22 C24 -107.1(3) . . . . ?
C12 C17 C22 C24 71.9(3) . . . . ?
Cr1 O3 C23 C24 -133.8(3) 3_556 . . . ?
Cr1 O3 C23 C28 48.4(5) 3_556 . . . ?
O3 C23 C24 C25 -171.8(2) . . . . ?
C28 C23 C24 C25 6.0(4) . . . . ?
O3 C23 C24 C22 11.2(4) . . . . ?
C28 C23 C24 C22 -171.0(2) . . . . ?
C17 C22 C24 C25 87.1(3) . . . . ?
C17 C22 C24 C23 -96.0(3) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C22 C24 C25 C26 175.2(3) . . . . ?
C24 C25 C26 C27 -2.5(4) . . . . ?
C24 C25 C26 C29 -179.7(3) . . . . ?
C25 C26 C27 C28 2.7(4) . . . . ?
C29 C26 C27 C28 179.9(3) . . . . ?
C26 C27 C28 C23 1.3(4) . . . . ?
C26 C27 C28 C33 -173.8(3) . . . . ?
O3 C23 C28 C27 172.0(2) . . . . ?
C24 C23 C28 C27 -5.8(4) . . . . ?
O3 C23 C28 C33 -12.9(4) . . . . ?
C24 C23 C28 C33 169.3(3) . . . . ?
C27 C26 C29 C30 126.2(3) . . . . ?
C25 C26 C29 C30 -56.8(4) . . . . ?
C27 C26 C29 C32 6.3(4) . . . . ?
C25 C26 C29 C32 -176.7(3) . . . . ?
C27 C26 C29 C31 -114.0(3) . . . . ?
C25 C26 C29 C31 63.0(4) . . . . ?
C27 C28 C33 C35 -113.3(3) . . . . ?
C23 C28 C33 C35 71.7(4) . . . . ?
Cr1 O4 C34 C35 72.7(3) 3_556 . . . ?
Cr1 O4 C34 C39 -110.0(2) 3_556 . . . ?
Cr1 O4 C34 Na1 -21.7(2) 3_556 . . . ?
O4 C34 C35 C36 -177.2(2) . . . . ?
C39 C34 C35 C36 5.5(4) . . . . ?
Na1 C34 C35 C36 -64.5(2) . . . . ?
O4 C34 C35 C33 10.3(4) . . . . ?
C39 C34 C35 C33 -167.0(2) . . . . ?
Na1 C34 C35 C33 123.1(2) . . . . ?
O4 C34 C35 Na1 -112.7(2) . . . . ?
C39 C34 C35 Na1 70.0(2) . . . . ?
C28 C33 C35 C36 73.1(3) . . . . ?
C28 C33 C35 C34 -114.4(3) . . . . ?
C28 C33 C35 Na1 -25.4(4) . . . . ?
C34 C35 C36 C37 -2.4(4) . . . . ?
C33 C35 C36 C37 170.1(3) . . . . ?
Na1 C35 C36 C37 -63.4(3) . . . . ?
C35 C36 C37 C38 -2.4(4) . . . . ?
C35 C36 C37 C40 -178.2(3) . . . . ?
C35 C36 C37 Na1 63.1(3) . . . . ?
C36 C37 C38 C39 4.1(4) . . . . ?
C40 C37 C38 C39 180.0(3) . . . . ?
Na1 C37 C38 C39 -63.2(3) . . . . ?
C36 C37 C38 Na1 67.3(2) . . . . ?
C40 C37 C38 Na1 -116.8(3) . . . . ?
C37 C38 C39 C34 -1.0(4) . . . . ?
Na1 C38 C39 C34 -66.7(2) . . . . ?
C37 C38 C39 C44 -179.3(3) . . . . ?
Na1 C38 C39 C44 114.9(2) . . . . ?
C37 C38 C39 Na1 65.7(3) . . . . ?
O4 C34 C39 C38 178.8(2) . . . . ?
C35 C34 C39 C38 -3.8(4) . . . . ?
Na1 C34 C39 C38 68.7(2) . . . . ?
O4 C34 C39 C44 -2.8(4) . . . . ?
C35 C34 C39 C44 174.6(2) . . . . ?
Na1 C34 C39 C44 -112.9(2) . . . . ?
O4 C34 C39 Na1 110.1(2) . . . . ?
C35 C34 C39 Na1 -72.6(2) . . . . ?
C38 C37 C40 C43 40.4(4) . . . . ?
C36 C37 C40 C43 -144.0(3) . . . . ?
Na1 C37 C40 C43 -49.5(4) . . . . ?
C38 C37 C40 C41 162.1(3) . . . . ?
C36 C37 C40 C41 -22.3(4) . . . . ?
Na1 C37 C40 C41 72.2(3) . . . . ?
C38 C37 C40 C42 -79.7(4) . . . . ?
C36 C37 C40 C42 95.9(4) . . . . ?
Na1 C37 C40 C42 -169.7(2) . . . . ?
C38 C39 C44 C46 -30.5(4) . . . . ?
C34 C39 C44 C46 151.2(3) . . . . ?
Na1 C39 C44 C46 63.7(3) . . . . ?
Na1 O5 C45 C46 49.7(6) . . . . ?
Na1 O5 C45 C50 -129.9(4) . . . . ?
O5 C45 C46 C47 179.1(3) . . . . ?
C50 C45 C46 C47 -1.3(4) . . . . ?
O5 C45 C46 C44 3.0(4) . . . . ?
C50 C45 C46 C44 -177.4(3) . . . . ?
C39 C44 C46 C47 130.7(3) . . . . ?
C39 C44 C46 C45 -53.3(4) . . . . ?
C45 C46 C47 C48 -0.1(5) . . . . ?
C44 C46 C47 C48 175.9(3) . . . . ?
C46 C47 C48 C49 1.1(5) . . . . ?
C46 C47 C48 C51 -179.1(3) . . . . ?
C47 C48 C49 C50 -0.7(5) . . . . ?
C51 C48 C49 C50 179.5(3) . . . . ?
O5 C45 C50 C49 -178.7(3) . . . . ?
C46 C45 C50 C49 1.7(4) . . . . ?
O5 C45 C50 C55 5.5(4) . . . . ?
C46 C45 C50 C55 -174.1(3) . . . . ?
C48 C49 C50 C45 -0.7(5) . . . . ?
C48 C49 C50 C55 175.2(3) . . . . ?
C49 C48 C51 C52 -105.4(4) . . . . ?
C47 C48 C51 C52 74.8(5) . . . . ?
C49 C48 C51 C54 131.7(5) . . . . ?
C47 C48 C51 C54 -48.2(6) . . . . ?
C49 C48 C51 C53 10.9(5) . . . . ?
C47 C48 C51 C53 -169.0(3) . . . . ?
C45 C50 C55 C57 -95.8(4) . . . . ?
C49 C50 C55 C57 88.5(4) . . . . ?
O6 C56 C57 C58 177.6(3) . . . . ?
C61 C56 C57 C58 -1.3(4) . . . . ?
O6 C56 C57 C55 -5.9(4) . . . . ?
C61 C56 C57 C55 175.2(3) . . . . ?
C50 C55 C57 C56 69.5(4) . . . . ?
C50 C55 C57 C58 -114.1(3) . . . . ?
C56 C57 C58 C59 0.5(5) . . . . ?
C55 C57 C58 C59 -176.1(3) . . . . ?
C57 C58 C59 C60 0.8(5) . . . . ?
C57 C58 C59 C62 179.4(3) . . . . ?
C58 C59 C60 C61 -1.3(5) . . . . ?
C62 C59 C60 C61 180.0(3) . . . . ?
C59 C60 C61 C56 0.5(5) . . . . ?
C59 C60 C61 C66 179.6(3) . . . . ?
O6 C56 C61 C60 -178.1(3) . . . . ?
C57 C56 C61 C60 0.8(4) . . . . ?
O6 C56 C61 C66 2.9(4) . . . . ?
C57 C56 C61 C66 -178.2(3) . . . . ?
C58 C59 C62 C65 -115.2(4) . . . . ?
C60 C59 C62 C65 63.4(5) . . . . ?
C58 C59 C62 C64 125.8(4) . . . . ?
C60 C59 C62 C64 -55.5(5) . . . . ?
C58 C59 C62 C63 4.5(6) . . . . ?
C60 C59 C62 C63 -176.9(4) . . . . ?
C60 C61 C66 C2 -102.0(3) . . . . ?
C56 C61 C66 C2 77.0(3) . . . . ?
C3 C2 C66 C61 83.9(3) . . . . ?
C1 C2 C66 C61 -90.3(3) . . . . ?
C45 O5 Na1 N1 123.7(5) . . . . ?
C45 O5 Na1 O7 -119.5(4) . . . . ?
C45 O5 Na1 N2 122.2(4) . . . . ?
C45 O5 Na1 C34 -49.5(4) . . . . ?
C45 O5 Na1 C39 -32.6(4) . . . . ?
C45 O5 Na1 C38 -4.0(4) . . . . ?
C45 O5 Na1 C35 -38.6(4) . . . . ?
C45 O5 Na1 C37 5.5(4) . . . . ?
Cr1 O7 Na1 N1 -75.67(13) 3_556 . . . ?
Cr1 O7 Na1 N1 52.27(14) . . . . ?
Cr1 O7 Na1 O5 122.41(11) 3_556 . . . ?
Cr1 O7 Na1 O5 -109.64(11) . . . . ?
Cr1 O7 Na1 N2 -170.17(11) 3_556 . . . ?
Cr1 O7 Na1 N2 -42.23(15) . . . . ?
Cr1 O7 Na1 C34 32.40(10) 3_556 . . . ?
Cr1 O7 Na1 C34 160.35(12) . . . . ?
Cr1 O7 Na1 C39 58.43(10) 3_556 . . . ?
Cr1 O7 Na1 C39 -173.63(11) . . . . ?
Cr1 O7 Na1 C38 61.83(12) 3_556 . . . ?
Cr1 O7 Na1 C38 -170.22(10) . . . . ?
Cr1 O7 Na1 C35 11.60(10) 3_556 . . . ?
Cr1 O7 Na1 C35 139.54(11) . . . . ?
Cr1 O7 Na1 C37 40.28(14) 3_556 . . . ?
Cr1 O7 Na1 C37 168.22(10) . . . . ?
O4 C34 Na1 N1 99.0(2) . . . . ?
C35 C34 Na1 N1 -21.2(2) . . . . ?
C39 C34 Na1 N1 -143.49(18) . . . . ?
O4 C34 Na1 O5 -83.36(19) . . . . ?
C35 C34 Na1 O5 156.43(17) . . . . ?
C39 C34 Na1 O5 34.16(17) . . . . ?
O4 C34 Na1 O7 -7.50(17) . . . . ?
C35 C34 Na1 O7 -127.71(18) . . . . ?
C39 C34 Na1 O7 110.02(17) . . . . ?
O4 C34 Na1 N2 -106.1(4) . . . . ?
C35 C34 Na1 N2 133.7(3) . . . . ?
C39 C34 Na1 N2 11.4(4) . . . . ?
O4 C34 Na1 C39 -117.5(3) . . . . ?
C35 C34 Na1 C39 122.3(3) . . . . ?
O4 C34 Na1 C38 -147.5(2) . . . . ?
C35 C34 Na1 C38 92.25(18) . . . . ?
C39 C34 Na1 C38 -30.02(16) . . . . ?
O4 C34 Na1 C35 120.2(3) . . . . ?
C39 C34 Na1 C35 -122.3(3) . . . . ?
O4 C34 Na1 C37 -179.6(2) . . . . ?
C35 C34 Na1 C37 60.19(16) . . . . ?
C39 C34 Na1 C37 -62.08(17) . . . . ?
C38 C39 Na1 N1 -74.9(2) . . . . ?
C34 C39 Na1 N1 49.4(2) . . . . ?
C44 C39 Na1 N1 164.1(2) . . . . ?
C38 C39 Na1 O5 94.73(18) . . . . ?
C34 C39 Na1 O5 -140.95(19) . . . . ?
C44 C39 Na1 O5 -26.2(2) . . . . ?
C38 C39 Na1 O7 172.64(17) . . . . ?
C34 C39 Na1 O7 -63.05(16) . . . . ?
C44 C39 Na1 O7 51.7(2) . . . . ?
C38 C39 Na1 N2 61.1(2) . . . . ?
C34 C39 Na1 N2 -174.54(19) . . . . ?
C44 C39 Na1 N2 -59.8(3) . . . . ?
C38 C39 Na1 C34 -124.3(3) . . . . ?
C44 C39 Na1 C34 114.7(3) . . . . ?
C34 C39 Na1 C38 124.3(3) . . . . ?
C44 C39 Na1 C38 -121.0(3) . . . . ?
C38 C39 Na1 C35 -93.05(19) . . . . ?
C34 C39 Na1 C35 31.27(15) . . . . ?
C44 C39 Na1 C35 146.0(3) . . . . ?
C38 C39 Na1 C37 -27.95(16) . . . . ?
C34 C39 Na1 C37 96.37(18) . . . . ?
C44 C39 Na1 C37 -148.9(2) . . . . ?
C39 C38 Na1 N1 124.56(18) . . . . ?
C37 C38 Na1 N1 -4.4(2) . . . . ?
C39 C38 Na1 O5 -73.01(17) . . . . ?
C37 C38 Na1 O5 158.1(2) . . . . ?
C39 C38 Na1 O7 -7.58(18) . . . . ?
C37 C38 Na1 O7 -136.49(17) . . . . ?
C39 C38 Na1 N2 -133.43(18) . . . . ?
C37 C38 Na1 N2 97.7(2) . . . . ?
C39 C38 Na1 C34 31.25(16) . . . . ?
C37 C38 Na1 C34 -97.66(19) . . . . ?
C37 C38 Na1 C39 -128.9(3) . . . . ?
C39 C38 Na1 C35 65.11(17) . . . . ?
C37 C38 Na1 C35 -63.80(17) . . . . ?
C39 C38 Na1 C37 128.9(3) . . . . ?
C36 C35 Na1 N1 -72.49(18) . . . . ?
C34 C35 Na1 N1 160.66(18) . . . . ?
C33 C35 Na1 N1 46.7(2) . . . . ?
C36 C35 Na1 O5 101.92(18) . . . . ?
C34 C35 Na1 O5 -24.92(18) . . . . ?
C33 C35 Na1 O5 -138.9(2) . . . . ?
C36 C35 Na1 O7 174.70(17) . . . . ?
C34 C35 Na1 O7 47.85(17) . . . . ?
C33 C35 Na1 O7 -66.1(2) . . . . ?
C36 C35 Na1 N2 -0.3(4) . . . . ?
C34 C35 Na1 N2 -127.1(3) . . . . ?
C33 C35 Na1 N2 118.9(4) . . . . ?
C36 C35 Na1 C34 126.8(3) . . . . ?
C33 C35 Na1 C34 -114.0(3) . . . . ?
C36 C35 Na1 C39 94.61(19) . . . . ?
C34 C35 Na1 C39 -32.23(16) . . . . ?
C33 C35 Na1 C39 -146.2(3) . . . . ?
C36 C35 Na1 C38 61.13(17) . . . . ?
C34 C35 Na1 C38 -65.72(17) . . . . ?
C33 C35 Na1 C38 -179.7(3) . . . . ?
C36 C35 Na1 C37 27.95(16) . . . . ?
C34 C35 Na1 C37 -98.89(19) . . . . ?
C33 C35 Na1 C37 147.1(3) . . . . ?
C38 C37 Na1 N1 176.32(19) . . . . ?
C36 C37 Na1 N1 54.10(19) . . . . ?
C40 C37 Na1 N1 -65.9(2) . . . . ?
C38 C37 Na1 O5 -20.21(18) . . . . ?
C36 C37 Na1 O5 -142.43(18) . . . . ?
C40 C37 Na1 O5 97.5(2) . . . . ?
C38 C37 Na1 O7 53.0(2) . . . . ?
C36 C37 Na1 O7 -69.3(2) . . . . ?
C40 C37 Na1 O7 170.7(2) . . . . ?
C38 C37 Na1 N2 -95.5(2) . . . . ?
C36 C37 Na1 N2 142.31(18) . . . . ?
C40 C37 Na1 N2 22.3(3) . . . . ?
C38 C37 Na1 C34 61.92(17) . . . . ?
C36 C37 Na1 C34 -60.30(17) . . . . ?
C40 C37 Na1 C34 179.7(3) . . . . ?
C38 C37 Na1 C39 28.16(16) . . . . ?
C36 C37 Na1 C39 -94.06(19) . . . . ?
C40 C37 Na1 C39 145.9(3) . . . . ?
C36 C37 Na1 C38 -122.2(3) . . . . ?
C40 C37 Na1 C38 117.7(3) . . . . ?
C38 C37 Na1 C35 94.44(19) . . . . ?
C36 C37 Na1 C35 -27.78(16) . . . . ?
C40 C37 Na1 C35 -147.8(3) . . . . ?
O5 Na1 N1 C67 71.4(11) . . . . ?
O7 Na1 N1 C67 -39.5(10) . . . . ?
N2 Na1 N1 C67 72.8(10) . . . . ?
C34 Na1 N1 C67 -116.0(10) . . . . ?
C39 Na1 N1 C67 -138.4(9) . . . . ?
C38 Na1 N1 C67 -169.1(9) . . . . ?
C35 Na1 N1 C67 -125.3(10) . . . . ?
C37 Na1 N1 C67 -171.0(10) . . . . ?
N1 Na1 N2 C69 -97.0(7) . . . . ?
O5 Na1 N2 C69 82.5(7) . . . . ?
O7 Na1 N2 C69 15.7(8) . . . . ?
C34 Na1 N2 C69 105.9(8) . . . . ?
C39 Na1 N2 C69 112.9(7) . . . . ?
C38 Na1 N2 C69 138.6(7) . . . . ?
C35 Na1 N2 C69 -169.8(6) . . . . ?
C37 Na1 N2 C69 167.8(7) . . . . ?
