#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:50:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179396 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329358.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_4329358
loop_
_publ_author_name
'Gordan Horvat'
'Vladimir Stilinović'
'Tomica Hrenar'
'Branko Kaitner'
'Leo Frkanec'
'Vladislav Tomišić'
_publ_section_title
;
 An Integrated Approach (Thermodynamic, Structural, and Computational) to
 the Study of Complexation of Alkali-Metal Cations by a Lower-Rim
 Calix[4]arene Amide Derivative in Acetonitrile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6264
_journal_page_last               6278
_journal_paper_doi               10.1021/ic300474s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C76 H116 N4 Na O8, C8 H11 N2 O3, C2 H6 O, C2 H3 N, 3(H2 O)'
_chemical_formula_sum            'C88 H142 N7 Na O15'
_chemical_formula_weight         1561.09
_chemical_name_systematic
;
5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(N-hexylaminocarbonylmethoxy)
calix[4]arene-sodium 5,5-diethylbarbiturate acetonitrile, ethanol solvate 
trihydrete
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-02-03T13:45:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.404(3)
_cell_angle_beta                 90.787(3)
_cell_angle_gamma                106.426(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1464(4)
_cell_length_b                   16.8767(6)
_cell_length_c                   22.1602(8)
_cell_measurement_reflns_used    214
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      4.6
_cell_volume                     4657.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'ω scan'
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35524
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.82
_diffrn_standards_number         27
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       needle
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.833
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         15632
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.302
_refine_ls_wR_factor_ref         0.3246
_reflns_number_gt                8850
_reflns_number_total             15632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300474s_si_002_5.cif
_cod_data_source_block           calix_Na_barb
_cod_database_code               4329358
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_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
C43 C 0.9825 0.6598 0.6176 0.053 Uani 0.48 1 d P A 1
H43A H 1.0426 0.6702 0.6458 0.079 Uiso 0.48 1 calc PR A 1
H43B H 0.9996 0.6972 0.5881 0.079 Uiso 0.48 1 calc PR A 1
H43C H 0.9645 0.6031 0.5971 0.079 Uiso 0.48 1 calc PR A 1
C42 C 0.7885(13) 0.6472(8) 0.6008(8) 0.068(5) Uani 0.48 1 d P A 1
H42A H 0.7609 0.5874 0.5926 0.101 Uiso 0.48 1 calc PR A 1
H42B H 0.8124 0.6679 0.5638 0.101 Uiso 0.48 1 calc PR A 1
H42C H 0.7337 0.6709 0.616 0.101 Uiso 0.48 1 calc PR A 1
C44 C 0.8637(13) 0.6268(7) 0.6996(6) 0.051(4) Uani 0.48 1 d P A 1
H44A H 0.8702 0.5717 0.6866 0.077 Uiso 0.48 1 calc PR A 1
H44B H 0.7921 0.6229 0.7102 0.077 Uiso 0.48 1 calc PR A 1
H44C H 0.9116 0.6534 0.7345 0.077 Uiso 0.48 1 calc PR A 1
C43' C 0.9688(10) 0.6456(7) 0.6948(6) 0.047(3) Uani 0.52 1 d P A 2
H43D H 0.9537 0.6574 0.7369 0.07 Uiso 0.52 1 calc PR A 2
H43E H 1.0408 0.6758 0.689 0.07 Uiso 0.52 1 calc PR A 2
H43F H 0.9593 0.5867 0.6837 0.07 Uiso 0.52 1 calc PR A 2
C42' C 0.7814(10) 0.6254(7) 0.6683(7) 0.052(3) Uani 0.52 1 d P A 2
H42D H 0.7752 0.5667 0.6607 0.077 Uiso 0.52 1 calc PR A 2
H42E H 0.7277 0.6365 0.6438 0.077 Uiso 0.52 1 calc PR A 2
H42F H 0.7722 0.6418 0.7108 0.077 Uiso 0.52 1 calc PR A 2
C44' C 0.9197(17) 0.6492(7) 0.5896(6) 0.084(6) Uani 0.52 1 d P A 2
H44D H 0.901 0.5893 0.5802 0.126 Uiso 0.52 1 calc PR A 2
H44E H 0.995 0.6721 0.5874 0.126 Uiso 0.52 1 calc PR A 2
H44F H 0.8831 0.6702 0.5607 0.126 Uiso 0.52 1 calc PR A 2
C51' C 0.7377(14) 1.4669(11) 0.4374(9) 0.090(6) Uani 0.5 1 d PD B 1
H51A H 0.7133 1.4506 0.3947 0.108 Uiso 0.5 1 calc PR B 1
H51B H 0.6896 1.4946 0.4581 0.108 Uiso 0.5 1 calc PR B 1
C50' C 0.7341(14) 1.3909(9) 0.4644(7) 0.076(5) Uani 0.5 1 d PD B 1
H50A H 0.6685 1.348 0.4502 0.091 Uiso 0.5 1 calc PR B 1
H50B H 0.7925 1.3699 0.4502 0.091 Uiso 0.5 1 calc PR B 1
C52' C 0.8458(19) 1.5265(15) 0.4423(12) 0.145(10) Uani 0.5 1 d PD B 1
H52A H 0.8944 1.5038 0.4619 0.218 Uiso 0.5 1 calc PR B 1
H52B H 0.845 1.5787 0.4659 0.218 Uiso 0.5 1 calc PR B 1
H52C H 0.8681 1.5354 0.4021 0.218 Uiso 0.5 1 calc PR B 1
C52 C 0.513(2) 1.496(3) 0.492(2) 0.076(8) Uani 0.5 1 d PD C 2
H52D H 0.5042 1.5343 0.4653 0.115 Uiso 0.5 1 calc PR C 2
H52E H 0.5085 1.5193 0.5334 0.115 Uiso 0.5 1 calc PR C 2
H52F H 0.459 1.4439 0.4813 0.115 Uiso 0.5 1 calc PR C 2
C50 C 0.6353(9) 1.4224(8) 0.5238(6) 0.051(3) Uani 0.5 1 d PD B 2
H50C H 0.5818 1.3695 0.5106 0.061 Uiso 0.5 1 calc PR B 2
H50D H 0.6201 1.4429 0.5649 0.061 Uiso 0.5 1 calc PR B 2
C51 C 0.6204(10) 1.4819(8) 0.4838(7) 0.061(4) Uani 0.5 1 d PD . 2
H51C H 0.6262 1.4597 0.4415 0.073 Uiso 0.5 1 calc PR . 2
H51D H 0.6756 1.5347 0.4942 0.073 Uiso 0.5 1 calc PR . 2
C71 C 1.1900(6) 1.2631(4) 0.8504(3) 0.0562(18) Uani 1 1 d D . .
H71A H 1.2093 1.298 0.8188 0.067 Uiso 1 1 calc R . .
H71B H 1.1301 1.2764 0.8701 0.067 Uiso 1 1 calc R . .
C72 C 1.2738(9) 1.2841(6) 0.8928(8) 0.173(8) Uani 1 1 d D . .
H72A H 1.2436 1.2842 0.9325 0.208 Uiso 1 1 calc R . .
H72B H 1.3131 1.3416 0.8907 0.208 Uiso 1 1 calc R . .
C73 C 1.3526(12) 1.2377(12) 0.8934(11) 0.262(6) Uani 1 1 d DU . .
H73A H 1.3509 1.2084 0.8521 0.315 Uiso 1 1 calc R . .
H73B H 1.3262 1.1951 0.9189 0.315 Uiso 1 1 calc R . .
C74 C 1.4691(12) 1.2783(12) 0.9134(12) 0.263(6) Uani 1 1 d DU . .
H74A H 1.4767 1.3065 0.9553 0.315 Uiso 1 1 calc R . .
H74B H 1.5021 1.3187 0.8873 0.315 Uiso 1 1 calc R . .
C75 C 1.5190(13) 1.2068(12) 0.9074(12) 0.261(6) Uani 1 1 d DU . .
H75A H 1.478 1.1639 0.9294 0.313 Uiso 1 1 calc R . .
H75B H 1.5143 1.1824 0.8646 0.313 Uiso 1 1 calc R . .
C76 C 1.6313(12) 1.2308(10) 0.9305(8) 0.184(6) Uani 1 1 d DU . .
H76A H 1.6766 1.244 0.8975 0.276 Uiso 1 1 calc R . .
H76B H 1.6452 1.1853 0.9471 0.276 Uiso 1 1 calc R . .
H76C H 1.6449 1.2789 0.9618 0.276 Uiso 1 1 calc R . .
O14 O 0.3651(6) 0.1267(4) 0.7515(3) 0.099(2) Uani 1 1 d . . .
O12 O 0.6183(5) 0.6022(4) 0.2763(4) 0.109(2) Uani 1 1 d . . .
H12 H 0.6831 0.614 0.2805 0.163 Uiso 1 1 calc R . .
O13 O 1.5004(7) 1.3031(5) 0.7604(5) 0.154(4) Uani 1 1 d . . .
C87 C 0.5720(13) 0.5360(6) 0.3082(5) 0.129(5) Uani 1 1 d . . .
H87A H 0.6064 0.5476 0.3488 0.155 Uiso 1 1 calc R . .
H87B H 0.5834 0.4849 0.2872 0.155 Uiso 1 1 calc R . .
C88 C 0.4605(11) 0.5242(8) 0.3131(6) 0.133(5) Uani 1 1 d . . .
H88A H 0.4234 0.4657 0.3034 0.199 Uiso 1 1 calc R . .
H88B H 0.4359 0.554 0.285 0.199 Uiso 1 1 calc R . .
H88C H 0.4473 0.5449 0.354 0.199 Uiso 1 1 calc R . .
C11 C 0.4495(4) 0.9561(3) 0.7154(2) 0.0236(10) Uani 1 1 d . . .
H11 H 0.4072 0.9296 0.7441 0.028 Uiso 1 1 calc R . .
O15 O 0.8346(7) 0.6422(5) 0.2817(5) 0.161(4) Uani 1 1 d . . .
Na1 Na 0.87681(14) 1.13825(11) 0.72879(8) 0.0252(5) Uani 1 1 d . . .
O1 O 0.8717(2) 1.09868(18) 0.61810(14) 0.0216(7) Uani 1 1 d . . .
O3 O 0.8068(2) 1.05767(18) 0.81547(13) 0.0205(7) Uani 1 1 d . . .
O2 O 0.6943(2) 1.12319(18) 0.71116(14) 0.0232(7) Uani 1 1 d . . .
O4 O 0.9721(2) 1.02680(18) 0.72289(14) 0.0215(7) Uani 1 1 d . . .
O11 O 1.0428(3) 1.0671(2) 0.94516(16) 0.0347(9) Uani 1 1 d . . .
O10 O 1.1492(3) 0.8459(2) 0.97774(16) 0.0330(8) Uani 1 1 d . . .
C23 C 0.9472(3) 0.9398(3) 0.7048(2) 0.0200(10) Uani 1 1 d . . .
O6 O 0.8383(3) 1.2698(2) 0.70621(16) 0.0314(8) Uani 1 1 d . . .
C16 C 0.7414(4) 0.9779(3) 0.8185(2) 0.0190(10) Uani 1 1 d . . .
C13 C 0.4807(4) 0.9721(3) 0.6119(2) 0.0222(10) Uani 1 1 d . . .
H13 H 0.4606 0.9561 0.5705 0.027 Uiso 1 1 calc R . .
C8 C 0.5773(3) 1.0336(3) 0.6297(2) 0.0195(10) Uani 1 1 d . . .
O8 O 1.0685(3) 1.1957(2) 0.73840(17) 0.0356(9) Uani 1 1 d . . .
O9 O 1.3099(3) 1.0173(2) 0.83600(17) 0.0379(9) Uani 1 1 d . . .
N7 N 1.0972(3) 0.9568(3) 0.95990(18) 0.0282(10) Uani 1 1 d . . .
H7 H 1.0477 0.9452 0.9849 0.034 Uiso 1 1 calc R . .
C10 C 0.5451(4) 1.0154(3) 0.7355(2) 0.0204(10) Uani 1 1 d . . .
C21 C 0.9019(4) 0.9216(3) 0.8146(2) 0.0230(10) Uani 1 1 d . . .
H21A H 0.9419 0.9802 0.8241 0.028 Uiso 1 1 calc R . .
H21B H 0.9269 0.8915 0.8428 0.028 Uiso 1 1 calc R . .
C4 C 0.7184(4) 0.8836(3) 0.4941(2) 0.0230(10) Uani 1 1 d . . .
C25 C 0.9322(4) 0.8218(3) 0.6279(2) 0.0247(11) Uani 1 1 d . . .
H25 H 0.9357 0.7996 0.5873 0.03 Uiso 1 1 calc R . .
C1 C 0.8194(4) 1.0255(3) 0.5793(2) 0.0201(10) Uani 1 1 d . . .
C17 C 0.7846(4) 0.9122(3) 0.8216(2) 0.0221(10) Uani 1 1 d . . .
C9 C 0.6041(3) 1.0555(3) 0.6922(2) 0.0203(10) Uani 1 1 d . . .
C27 C 0.9015(4) 0.8024(3) 0.7309(2) 0.0246(11) Uani 1 1 d . . .
H27 H 0.8844 0.7668 0.7599 0.029 Uiso 1 1 calc R . .
C3 C 0.8206(4) 0.8948(3) 0.5197(2) 0.0246(11) Uani 1 1 d . . .
H3A H 0.8558 0.8551 0.5071 0.029 Uiso 1 1 calc R . .
C28 C 0.9741(4) 0.9635(3) 0.5952(2) 0.0211(10) Uani 1 1 d . . .
H28A H 1.0186 0.9437 0.5656 0.025 Uiso 1 1 calc R . .
H28B H 1.0121 1.0201 0.6136 0.025 Uiso 1 1 calc R . .
C22 C 0.9193(3) 0.8875(3) 0.7497(2) 0.0208(10) Uani 1 1 d . . .
N6 N 1.1760(3) 1.0451(2) 0.88773(18) 0.0272(9) Uani 1 1 d . . .
C14 C 0.5817(4) 1.0314(3) 0.8029(2) 0.0212(10) Uani 1 1 d . . .
H14A H 0.6334 1.086 0.8128 0.025 Uiso 1 1 calc R . .
H14B H 0.5217 1.0307 0.828 0.025 Uiso 1 1 calc R . .
C5 C 0.6683(4) 0.9424(3) 0.5151(2) 0.0231(10) Uani 1 1 d . . .
H5 H 0.5992 0.9344 0.5001 0.028 Uiso 1 1 calc R . .
C69 C 1.0814(4) 1.0596(3) 0.7437(2) 0.0237(10) Uani 1 1 d . . .
H69A H 1.1265 1.0531 0.7101 0.028 Uiso 1 1 calc R . .
H69B H 1.0973 1.0299 0.7752 0.028 Uiso 1 1 calc R . .
C15 C 0.6310(4) 0.9645(3) 0.8160(2) 0.0203(10) Uani 1 1 d . . .
O5 O 0.9963(3) 1.2267(3) 0.51253(18) 0.0472(11) Uani 1 1 d . . .
C6 C 0.7152(4) 1.0134(3) 0.5578(2) 0.0211(10) Uani 1 1 d . . .
C7 C 0.6500(4) 1.0708(3) 0.5824(2) 0.0214(10) Uani 1 1 d . . .
H7A H 0.6971 1.1247 0.6006 0.026 Uiso 1 1 calc R . .
H7B H 0.6079 1.0796 0.549 0.026 Uiso 1 1 calc R . .
C24 C 0.9513(3) 0.9079(3) 0.6439(2) 0.0201(10) Uani 1 1 d . . .
C12 C 0.4142(3) 0.9344(3) 0.6541(2) 0.0210(10) Uani 1 1 d . . .
C46 C 0.9462(4) 1.2137(3) 0.5578(2) 0.0242(11) Uani 1 1 d . . .
C70 C 1.1013(4) 1.1505(3) 0.7686(2) 0.0239(11) Uani 1 1 d . . .
C20 C 0.5670(4) 0.8864(3) 0.8220(2) 0.0248(11) Uani 1 1 d . . .
H20 H 0.4939 0.8778 0.8221 0.03 Uiso 1 1 calc R . .
C61 C 0.8355(4) 1.1044(3) 0.8758(2) 0.0247(11) Uani 1 1 d . . .
H61A H 0.8859 1.0835 0.8964 0.03 Uiso 1 1 calc R . .
H61B H 0.7729 1.098 0.8995 0.03 Uiso 1 1 calc R . .
C45 C 0.9644(4) 1.1485(3) 0.5928(2) 0.0260(11) Uani 1 1 d . . .
H45A H 0.9941 1.1112 0.5658 0.031 Uiso 1 1 calc R . .
H45B H 1.0171 1.1762 0.6259 0.031 Uiso 1 1 calc R . .
C18 C 0.7160(4) 0.8341(3) 0.8267(2) 0.0254(11) Uani 1 1 d . . .
H18 H 0.7446 0.7901 0.8292 0.03 Uiso 1 1 calc R . .
C2 C 0.8707(4) 0.9631(3) 0.5630(2) 0.0221(10) Uani 1 1 d . . .
N1 N 0.8788(3) 1.2553(3) 0.5793(2) 0.0320(10) Uani 1 1 d D . .
O7 O 0.8841(4) 1.2212(2) 0.82206(16) 0.0471(11) Uani 1 1 d . . .
C19 C 0.6069(4) 0.8192(3) 0.8282(2) 0.0254(11) Uani 1 1 d . . .
C80 C 1.1059(4) 1.0263(3) 0.9309(2) 0.0259(11) Uani 1 1 d . . .
C79 C 1.2459(4) 1.0010(3) 0.8755(2) 0.0259(11) Uani 1 1 d . . .
C26 C 0.9081(4) 0.7682(3) 0.6709(2) 0.0245(11) Uani 1 1 d . A .
N3 N 0.9262(4) 1.2438(3) 0.9228(2) 0.0363(11) Uani 1 1 d . . .
H3 H 0.9248 1.2215 0.9554 0.044 Uiso 1 1 calc R . .
N4 N 1.1559(4) 1.1764(3) 0.8213(2) 0.0320(11) Uani 1 1 d . . .
C62 C 0.8842(4) 1.1950(3) 0.8711(2) 0.0277(11) Uani 1 1 d . . .
C81 C 1.1610(4) 0.9062(3) 0.9514(2) 0.0243(11) Uani 1 1 d . . .
C33 C 0.3042(4) 0.8721(3) 0.6358(2) 0.0271(11) Uani 1 1 d . . .
C82 C 1.2501(4) 0.9286(3) 0.9090(2) 0.0238(10) Uani 1 1 d . . .
C29 C 0.6681(4) 0.8090(3) 0.4435(2) 0.0305(12) Uani 1 1 d . . .
C53 C 0.6609(4) 1.1977(3) 0.7251(3) 0.0312(12) Uani 1 1 d . . .
H53A H 0.6277 1.1981 0.7639 0.037 Uiso 1 1 calc R . .
H53B H 0.6091 1.1986 0.6938 0.037 Uiso 1 1 calc R . .
C85 C 1.3550(4) 0.9574(4) 0.9496(2) 0.0354(13) Uani 1 1 d . . .
H85A H 1.3619 0.911 0.9689 0.042 Uiso 1 1 calc R . .
H85B H 1.4143 0.972 0.9238 0.042 Uiso 1 1 calc R . .
C37 C 0.5323(4) 0.7343(3) 0.8362(3) 0.0331(12) Uani 1 1 d . . .
C54 C 0.7545(4) 1.2727(3) 0.7283(2) 0.0335(12) Uani 1 1 d . . .
C83 C 1.2476(4) 0.8509(3) 0.8626(2) 0.0340(12) Uani 1 1 d . . .
H83A H 1.3067 0.8649 0.8366 0.041 Uiso 1 1 calc R . .
H83B H 1.2569 0.8074 0.8844 0.041 Uiso 1 1 calc R . .
C63 C 0.9748(5) 1.3338(3) 0.9273(3) 0.0431(15) Uani 1 1 d . . .
H63A H 0.9914 1.3472 0.8868 0.052 Uiso 1 1 calc R . .
H63B H 1.0409 1.3497 0.952 0.052 Uiso 1 1 calc R . .
C41 C 0.8889(4) 0.6738(3) 0.6522(3) 0.0374(13) Uani 1 1 d . . .
C48 C 0.7577(5) 1.3377(4) 0.5606(3) 0.0475(15) Uani 1 1 d D B .
H48A H 0.7476 1.3517 0.6037 0.057 Uiso 1 1 calc R . .
H48B H 0.7048 1.2852 0.5451 0.057 Uiso 1 1 calc R . .
C35 C 0.2212(5) 0.9113(4) 0.6659(3) 0.0564(18) Uani 1 1 d . . .
H35A H 0.2217 0.9604 0.6488 0.085 Uiso 1 1 calc R . .
H35B H 0.2382 0.9262 0.7091 0.085 Uiso 1 1 calc R . .
H35C H 0.152 0.8716 0.6586 0.085 Uiso 1 1 calc R . .
C47 C 0.8649(4) 1.3264(3) 0.5536(3) 0.0416(14) Uani 1 1 d . . .
H47A H 0.8781 1.3192 0.5105 0.05 Uiso 1 1 calc R . .
H47B H 0.9172 1.3768 0.5734 0.05 Uiso 1 1 calc R . .
C39 C 0.4344(5) 0.7088(3) 0.7895(3) 0.0494(16) Uani 1 1 d . . .
H39A H 0.4578 0.7021 0.7487 0.074 Uiso 1 1 calc R . .
H39B H 0.3988 0.7516 0.7942 0.074 Uiso 1 1 calc R . .
H39C H 0.3863 0.657 0.7968 0.074 Uiso 1 1 calc R . .
C84 C 1.1440(5) 0.8171(4) 0.8226(3) 0.0473(15) Uani 1 1 d . . .
H84A H 1.0859 0.7982 0.8477 0.071 Uiso 1 1 calc R . .
H84B H 1.1488 0.7713 0.7926 0.071 Uiso 1 1 calc R . .
H84C H 1.1325 0.8607 0.8024 0.071 Uiso 1 1 calc R . .
C34 C 0.2972(5) 0.7907(4) 0.6611(3) 0.0579(18) Uani 1 1 d . . .
H34A H 0.2296 0.7507 0.6484 0.087 Uiso 1 1 calc R . .
H34B H 0.3045 0.8021 0.7049 0.087 Uiso 1 1 calc R . .
H34C H 0.353 0.7683 0.6458 0.087 Uiso 1 1 calc R . .
C40 C 0.5876(5) 0.6657(4) 0.8279(4) 0.067(2) Uani 1 1 d . . .
H40A H 0.6423 0.6771 0.8597 0.101 Uiso 1 1 calc R . .
H40B H 0.6186 0.6642 0.7889 0.101 Uiso 1 1 calc R . .
H40C H 0.5368 0.6128 0.8297 0.101 Uiso 1 1 calc R . .
C86 C 1.3616(5) 1.0317(4) 0.9989(3) 0.0442(15) Uani 1 1 d . . .
H86A H 1.3496 1.0766 0.9805 0.066 Uiso 1 1 calc R . .
H86B H 1.4307 1.0497 1.0196 0.066 Uiso 1 1 calc R . .
H86C H 1.3085 1.0156 1.0277 0.066 Uiso 1 1 calc R . .
C58 C 0.8004(7) 1.5797(5) 0.8936(4) 0.082(2) Uani 1 1 d DU . .
H58A H 0.7362 1.5885 0.9108 0.098 Uiso 1 1 calc R . .
H58B H 0.838 1.5635 0.9254 0.098 Uiso 1 1 calc R . .
C65 C 0.8859(5) 1.3774(4) 1.0212(3) 0.0506(16) Uani 1 1 d . . .
H65A H 0.9543 1.3941 1.0438 0.061 Uiso 1 1 calc R . .
H65B H 0.8518 1.3194 1.0248 0.061 Uiso 1 1 calc R . .
C30 C 0.5528(5) 0.7966(5) 0.4311(4) 0.079(3) Uani 1 1 d . . .
H30A H 0.5258 0.7505 0.3986 0.118 Uiso 1 1 calc R . .
H30B H 0.5424 0.8464 0.4194 0.118 Uiso 1 1 calc R . .
H30C H 0.5158 0.7848 0.4672 0.118 Uiso 1 1 calc R . .
C36 C 0.2820(5) 0.8536(5) 0.5680(3) 0.061(2) Uani 1 1 d . . .
H36A H 0.2133 0.8137 0.5585 0.092 Uiso 1 1 calc R . .
H36B H 0.3353 0.8309 0.5493 0.092 Uiso 1 1 calc R . .
H36C H 0.2831 0.9042 0.5528 0.092 Uiso 1 1 calc R . .
C64 C 0.9039(6) 1.3838(4) 0.9549(3) 0.0536(17) Uani 1 1 d . . .
H64A H 0.8358 1.3646 0.9319 0.064 Uiso 1 1 calc R . .
H64B H 0.9352 1.442 0.951 0.064 Uiso 1 1 calc R . .
C49 C 0.7405(6) 1.4050(4) 0.5274(5) 0.080(3) Uani 1 1 d D . .
H49A H 0.6754 1.4163 0.5408 0.095 Uiso 1 1 calc R B 1
H49B H 0.798 1.4555 0.5407 0.095 Uiso 1 1 calc R B 1
C32 C 0.6839(7) 0.7297(4) 0.4592(4) 0.080(3) Uani 1 1 d . . .
H32A H 0.6465 0.716 0.4949 0.119 Uiso 1 1 calc R . .
H32B H 0.7582 0.7372 0.4671 0.119 Uiso 1 1 calc R . .
H32C H 0.6569 0.6852 0.4256 0.119 Uiso 1 1 calc R . .
C57 C 0.7626(9) 1.4984(6) 0.8395(5) 0.112(3) Uani 1 1 d DU . .
H57A H 0.7222 1.4508 0.8573 0.134 Uiso 1 1 calc R . .
H57B H 0.7154 1.5097 0.8099 0.134 Uiso 1 1 calc R . .
C31 C 0.7251(6) 0.8256(5) 0.3858(3) 0.079(3) Uani 1 1 d . . .
H31A H 0.6908 0.7826 0.3525 0.118 Uiso 1 1 calc R . .
H31B H 0.7976 0.8257 0.3916 0.118 Uiso 1 1 calc R . .
H31C H 0.7231 0.879 0.3765 0.118 Uiso 1 1 calc R . .
C60 C 0.8765(7) 1.7281(6) 0.9310(5) 0.112(3) Uani 1 1 d DU . .
H60A H 0.8086 1.7356 0.9409 0.169 Uiso 1 1 calc R . .
H60B H 0.9195 1.7772 0.9168 0.169 Uiso 1 1 calc R . .
H60C H 0.9111 1.7191 0.9667 0.169 Uiso 1 1 calc R . .
N2 N 0.7358(5) 1.3429(3) 0.7524(4) 0.090(3) Uani 1 1 d . . .
H2 H 0.678 1.3413 0.7706 0.108 Uiso 1 1 calc R . .
C66 C 0.8175(7) 1.4312(4) 1.0510(5) 0.096(4) Uani 1 1 d . . .
H66A H 0.7477 1.4128 1.03 0.115 Uiso 1 1 calc R . .
H66B H 0.8497 1.489 1.0461 0.115 Uiso 1 1 calc R . .
C38 C 0.4930(6) 0.7429(4) 0.9017(3) 0.0603(19) Uani 1 1 d . . .
H38A H 0.4482 0.6897 0.9088 0.09 Uiso 1 1 calc R . .
H38B H 0.4535 0.7831 0.9062 0.09 Uiso 1 1 calc R . .
H38C H 0.5529 0.7611 0.9308 0.09 Uiso 1 1 calc R . .
C67 C 0.8050(10) 1.4264(7) 1.1197(7) 0.160(7) Uani 1 1 d . . .
H67A H 0.7702 1.3693 1.1253 0.192 Uiso 1 1 calc R . .
H67B H 0.8743 1.4442 1.1413 0.192 Uiso 1 1 calc R . .
C59 C 0.8616(8) 1.6555(6) 0.8831(6) 0.127(4) Uani 1 1 d DU . .
H59A H 0.8314 1.668 0.8467 0.152 Uiso 1 1 calc R . .
H59B H 0.9314 1.65 0.8736 0.152 Uiso 1 1 calc R . .
C68 C 0.7379(15) 1.4837(7) 1.1453(11) 0.277(16) Uani 1 1 d . . .
H68A H 0.7294 1.481 1.188 0.416 Uiso 1 1 calc R . .
H68B H 0.6694 1.4657 1.1238 0.416 Uiso 1 1 calc R . .
H68C H 0.7732 1.5403 1.1401 0.416 Uiso 1 1 calc R . .
C55 C 0.8124(8) 1.4233(5) 0.7486(6) 0.141(5) Uani 1 1 d DU . .
H55A H 0.7818 1.4526 0.7222 0.169 Uiso 1 1 calc R . .
H55B H 0.8751 1.4136 0.7302 0.169 Uiso 1 1 calc R . .
C56 C 0.8444(10) 1.4772(8) 0.8092(5) 0.133(4) Uani 1 1 d DU . .
H56A H 0.8772 1.4483 0.8349 0.16 Uiso 1 1 calc R . .
H56B H 0.8976 1.5281 0.8034 0.16 Uiso 1 1 calc R . .
H4 H 1.172(4) 1.142(3) 0.836(2) 0.022(15) Uiso 1 1 d . . .
H1 H 0.851(5) 1.233(4) 0.6103(19) 0.049(19) Uiso 1 1 d D . .
C78 C 0.3447(4) 0.1591(4) 0.3417(3) 0.0390(13) Uani 1 1 d . . .
H78A H 0.2745 0.1571 0.3542 0.058 Uiso 1 1 calc R . .
H78B H 0.3696 0.1193 0.36 0.058 Uiso 1 1 calc R . .
H78C H 0.3431 0.1456 0.298 0.058 Uiso 1 1 calc R . .
C77 C 0.4129(6) 0.2392(5) 0.3605(4) 0.071(2) Uani 1 1 d . . .
N5 N 0.4684(8) 0.3048(6) 0.3751(6) 0.160(5) 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 0 '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 0.006 '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
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
C41 C43' H43D 109.5 . .
C41 C43' H43E 109.5 . .
H43D C43' H43E 109.5 . .
C41 C43' H43F 109.5 . .
H43D C43' H43F 109.5 . .
H43E C43' H43F 109.5 . .
C41 C42' H42D 109.5 . .
C41 C42' H42E 109.5 . .
H42D C42' H42E 109.5 . .
C41 C42' H42F 109.5 . .
H42D C42' H42F 109.5 . .
H42E C42' H42F 109.5 . .
C41 C44' H44D 109.5 . .
C41 C44' H44E 109.5 . .
H44D C44' H44E 109.5 . .
C41 C44' H44F 109.5 . .
H44D C44' H44F 109.5 . .
H44E C44' H44F 109.5 . .
C52' C51' C50' 112.6(15) . .
C52' C51' H51A 109.1 . .
C50' C51' H51A 109.1 . .
C52' C51' H51B 109.1 . .
C50' C51' H51B 109.1 . .
H51A C51' H51B 107.8 . .
C49 C50' C51' 113.0(13) . .
C49 C50' H50A 109 . .
C51' C50' H50A 109 . .
C49 C50' H50B 109 . .
C51' C50' H50B 109 . .
H50A C50' H50B 107.8 . .
C51 C52 H52D 109.5 . .
C51 C52 H52E 109.5 . .
H52D C52 H52E 109.5 . .
C51 C52 H52F 109.5 . .
H52D C52 H52F 109.5 . .
H52E C52 H52F 109.5 . .
C51 C50 C49 119.1(10) . .
C51 C50 H50C 107.5 . .
C49 C50 H50C 107.5 . .
C51 C50 H50D 107.5 . .
C49 C50 H50D 107.5 . .
H50C C50 H50D 107 . .
C50 C51 C52 110(2) . .
C50 C51 C52 103.9(19) . 2_686
C50 C51 H51C 109.6 . .
C52 C51 H51C 109.6 . .
C52 C51 H51C 118.8 2_686 .
C50 C51 H51D 109.6 . .
C52 C51 H51D 109.6 . .
C52 C51 H51D 106.4 2_686 .
H51C C51 H51D 108.2 . .
C72 C71 N4 115.9(6) . .
C72 C71 H71A 108.3 . .
N4 C71 H71A 108.3 . .
C72 C71 H71B 108.3 . .
N4 C71 H71B 108.3 . .
H71A C71 H71B 107.4 . .
C71 C72 C73 123.5(11) . .
C71 C72 H72A 106.5 . .
C73 C72 H72A 106.5 . .
C71 C72 H72B 106.5 . .
C73 C72 H72B 106.5 . .
H72A C72 H72B 106.5 . .
C72 C73 C74 123.7(13) . .
C72 C73 H73A 106.4 . .
C74 C73 H73A 106.4 . .
C72 C73 H73B 106.4 . .
C74 C73 H73B 106.4 . .
H73A C73 H73B 106.5 . .
C73 C74 C75 105.2(11) . .
C73 C74 H74A 110.7 . .
C75 C74 H74A 110.7 . .
C73 C74 H74B 110.7 . .
C75 C74 H74B 110.7 . .
H74A C74 H74B 108.8 . .
C76 C75 C74 114.6(13) . .
C76 C75 H75A 108.6 . .
C74 C75 H75A 108.6 . .
C76 C75 H75B 108.6 . .
C74 C75 H75B 108.6 . .
H75A C75 H75B 107.6 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C87 O12 H12 109.5 . .
O12 C87 C88 111.8(10) . .
O12 C87 H87A 109.2 . .
C88 C87 H87A 109.2 . .
O12 C87 H87B 109.2 . .
C88 C87 H87B 109.2 . .
H87A C87 H87B 107.9 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C10 C11 C12 122.7(4) . .
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
O7 Na1 O2 92.22(15) . .
O7 Na1 O8 83.77(16) . .
O2 Na1 O8 162.29(14) . .
O7 Na1 O1 159.11(15) . .
O2 Na1 O1 83.81(12) . .
O8 Na1 O1 93.80(13) . .
O7 Na1 O6 73.92(14) . .
O2 Na1 O6 66.23(12) . .
O8 Na1 O6 96.12(13) . .
O1 Na1 O6 85.77(12) . .
O7 Na1 O4 117.27(15) . .
O2 Na1 O4 129.22(12) . .
O8 Na1 O4 67.13(11) . .
O1 Na1 O4 80.22(11) . .
O6 Na1 O4 157.14(13) . .
O7 Na1 O3 65.67(12) . .
O2 Na1 O3 81.71(12) . .
O8 Na1 O3 111.88(13) . .
O1 Na1 O3 133.37(12) . .
O6 Na1 O3 126.67(13) . .
O4 Na1 O3 75.51(11) . .
O7 Na1 C70 82.59(16) . .
O2 Na1 C70 171.90(14) . .
O8 Na1 C70 23.40(12) . .
O1 Na1 C70 103.23(13) . .
O6 Na1 C70 117.77(14) . .
O4 Na1 C70 49.65(11) . .
O3 Na1 C70 90.47(13) . .
C1 O1 C45 113.2(3) . .
C1 O1 Na1 132.2(3) . .
C45 O1 Na1 111.1(3) . .
C16 O3 C61 110.2(3) . .
C16 O3 Na1 134.6(2) . .
C61 O3 Na1 115.1(2) . .
C9 O2 C53 108.4(3) . .
C9 O2 Na1 134.9(3) . .
C53 O2 Na1 116.7(3) . .
C23 O4 C69 109.8(3) . .
C23 O4 Na1 137.4(2) . .
C69 O4 Na1 112.8(2) . .
C24 C23 O4 119.4(4) . .
C24 C23 C22 122.0(4) . .
O4 C23 C22 118.6(4) . .
C54 O6 Na1 108.1(3) . .
O3 C16 C17 120.6(4) . .
O3 C16 C15 118.5(4) . .
C17 C16 C15 120.9(4) . .
C12 C13 C8 122.0(4) . .
C12 C13 H13 119 . .
C8 C13 H13 119 . .
C9 C8 C13 116.9(4) . .
C9 C8 C7 122.4(4) . .
C13 C8 C7 120.6(4) . .
C70 O8 Na1 105.8(3) . .
C81 N7 C80 124.7(4) . .
C81 N7 H7 117.6 . .
C80 N7 H7 117.6 . .
C9 C10 C11 117.3(4) . .
C9 C10 C14 123.1(4) . .
C11 C10 C14 119.6(4) . .
C22 C21 C17 109.8(4) . .
C22 C21 H21A 109.7 . .
C17 C21 H21A 109.7 . .
C22 C21 H21B 109.7 . .
C17 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C5 C4 C3 117.0(4) . .
C5 C4 C29 122.7(4) . .
C3 C4 C29 120.2(4) . .
C26 C25 C24 121.9(4) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
O1 C1 C6 119.5(4) . .
O1 C1 C2 120.2(4) . .
C6 C1 C2 120.4(4) . .
C16 C17 C18 118.3(4) . .
C16 C17 C21 122.0(4) . .
C18 C17 C21 119.5(4) . .
C10 C9 C8 123.2(4) . .
C10 C9 O2 119.3(4) . .
C8 C9 O2 117.5(4) . .
C26 C27 C22 122.9(4) . .
C26 C27 H27 118.6 . .
C22 C27 H27 118.6 . .
C2 C3 C4 122.1(4) . .
C2 C3 H3A 119 . .
C4 C3 H3A 119 . .
C24 C28 C2 110.3(4) . .
C24 C28 H28A 109.6 . .
C2 C28 H28A 109.6 . .
C24 C28 H28B 109.6 . .
C2 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C27 C22 C23 117.0(4) . .
C27 C22 C21 121.2(4) . .
C23 C22 C21 121.6(4) . .
C79 N6 C80 120.0(4) . .
C15 C14 C10 109.3(4) . .
C15 C14 H14A 109.8 . .
C10 C14 H14A 109.8 . .
C15 C14 H14B 109.8 . .
C10 C14 H14B 109.8 . .
H14A C14 H14B 108.3 . .
C4 C5 C6 123.7(4) . .
C4 C5 H5 118.2 . .
C6 C5 H5 118.2 . .
O4 C69 C70 107.8(4) . .
O4 C69 H69A 110.1 . .
C70 C69 H69A 110.1 . .
O4 C69 H69B 110.1 . .
C70 C69 H69B 110.1 . .
H69A C69 H69B 108.5 . .
C20 C15 C16 118.2(4) . .
C20 C15 C14 119.9(4) . .
C16 C15 C14 121.8(4) . .
C1 C6 C5 117.7(4) . .
C1 C6 C7 122.4(4) . .
C5 C6 C7 119.7(4) . .
C8 C7 C6 110.8(4) . .
C8 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C23 C24 C25 118.1(4) . .
C23 C24 C28 122.0(4) . .
C25 C24 C28 119.9(4) . .
C13 C12 C11 117.6(4) . .
C13 C12 C33 122.7(4) . .
C11 C12 C33 119.7(4) . .
O5 C46 N1 124.3(5) . .
O5 C46 C45 117.9(4) . .
N1 C46 C45 117.8(4) . .
O8 C70 N4 125.0(5) . .
O8 C70 C69 119.3(4) . .
N4 C70 C69 115.7(4) . .
O8 C70 Na1 50.8(2) . .
N4 C70 Na1 132.9(4) . .
C69 C70 Na1 89.5(3) . .
C15 C20 C19 122.9(5) . .
C15 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
O3 C61 C62 109.0(4) . .
O3 C61 H61A 109.9 . .
C62 C61 H61A 109.9 . .
O3 C61 H61B 109.9 . .
C62 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
O1 C45 C46 115.7(4) . .
O1 C45 H45A 108.4 . .
C46 C45 H45A 108.4 . .
O1 C45 H45B 108.4 . .
C46 C45 H45B 108.4 . .
H45A C45 H45B 107.4 . .
C19 C18 C17 122.8(4) . .
C19 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
C3 C2 C1 118.6(4) . .
C3 C2 C28 118.3(4) . .
C1 C2 C28 122.9(4) . .
C46 N1 C47 122.5(5) . .
C46 N1 H1 107(4) . .
C47 N1 H1 130(4) . .
C62 O7 Na1 123.0(3) . .
C18 C19 C20 116.7(4) . .
C18 C19 C37 122.7(4) . .
C20 C19 C37 120.7(4) . .
O11 C80 N6 122.1(5) . .
O11 C80 N7 116.4(4) . .
N6 C80 N7 121.4(4) . .
O9 C79 N6 120.6(4) . .
O9 C79 C82 116.8(4) . .
N6 C79 C82 122.6(4) . .
C27 C26 C25 118.1(4) . .
C27 C26 C41 121.2(4) . .
C25 C26 C41 120.8(4) . .
C62 N3 C63 123.0(4) . .
C62 N3 H3 118.5 . .
C63 N3 H3 118.5 . .
C70 N4 C71 123.7(5) . .
C70 N4 H4 116(4) . .
C71 N4 H4 121(4) . .
O7 C62 N3 123.0(5) . .
O7 C62 C61 121.6(4) . .
N3 C62 C61 115.4(4) . .
O10 C81 N7 121.8(4) . .
O10 C81 C82 120.9(4) . .
N7 C81 C82 117.3(4) . .
C36 C33 C12 112.1(4) . .
C36 C33 C34 109.9(5) . .
C12 C33 C34 109.2(4) . .
C36 C33 C35 109.7(5) . .
C12 C33 C35 107.4(4) . .
C34 C33 C35 108.5(5) . .
C81 C82 C79 113.3(4) . .
C81 C82 C83 109.2(4) . .
C79 C82 C83 110.0(4) . .
C81 C82 C85 106.5(4) . .
C79 C82 C85 107.5(4) . .
C83 C82 C85 110.3(4) . .
C30 C29 C32 109.1(6) . .
C30 C29 C31 109.0(6) . .
C32 C29 C31 107.0(6) . .
C30 C29 C4 112.7(4) . .
C32 C29 C4 111.1(5) . .
C31 C29 C4 107.8(5) . .
O2 C53 C54 109.6(4) . .
O2 C53 H53A 109.7 . .
C54 C53 H53A 109.7 . .
O2 C53 H53B 109.7 . .
C54 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
C86 C85 C82 113.7(4) . .
C86 C85 H85A 108.8 . .
C82 C85 H85A 108.8 . .
C86 C85 H85B 108.8 . .
C82 C85 H85B 108.8 . .
H85A C85 H85B 107.7 . .
C40 C37 C19 112.0(4) . .
C40 C37 C38 109.2(6) . .
C19 C37 C38 107.5(4) . .
C40 C37 C39 108.6(5) . .
C19 C37 C39 110.6(4) . .
C38 C37 C39 108.8(5) . .
O6 C54 N2 123.3(5) . .
O6 C54 C53 122.7(5) . .
N2 C54 C53 113.8(5) . .
C84 C83 C82 113.0(4) . .
C84 C83 H83A 109 . .
C82 C83 H83A 109 . .
C84 C83 H83B 109 . .
C82 C83 H83B 109 . .
H83A C83 H83B 107.8 . .
N3 C63 C64 112.5(5) . .
N3 C63 H63A 109.1 . .
C64 C63 H63A 109.1 . .
N3 C63 H63B 109.1 . .
C64 C63 H63B 109.1 . .
H63A C63 H63B 107.8 . .
C44 C41 C44' 129.5(8) . .
C44 C41 C42' 52.0(8) . .
C44' C41 C42' 116.0(9) . .
C44 C41 C43 113.5(8) . .
C42' C41 C43 139.7(6) . .
C44 C41 C26 115.1(7) . .
C44' C41 C26 114.3(6) . .
C42' C41 C26 111.6(6) . .
C43 C41 C26 108.4(4) . .
C44 C41 C43' 52.1(8) . .
C44' C41 C43' 102.8(10) . .
C42' C41 C43' 103.3(8) . .
C43 C41 C43' 68.6(5) . .
C26 C41 C43' 107.5(5) . .
C44 C41 C42 110.1(10) . .
C44' C41 C42 67.1(11) . .
C42' C41 C42 60.6(9) . .
C43 C41 C42 105.3(8) . .
C26 C41 C42 103.5(6) . .
C43' C41 C42 148.8(7) . .
C47 C48 C49 112.9(6) . .
C47 C48 H48A 109 . .
C49 C48 H48A 109 . .
C47 C48 H48B 109 . .
C49 C48 H48B 109 . .
H48A C48 H48B 107.8 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N1 C47 C48 113.7(5) . .
N1 C47 H47A 108.8 . .
C48 C47 H47A 108.8 . .
N1 C47 H47B 108.8 . .
C48 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C59 C58 C57 122.5(9) . .
C59 C58 H58A 106.7 . .
C57 C58 H58A 106.7 . .
C59 C58 H58B 106.7 . .
C57 C58 H58B 106.7 . .
H58A C58 H58B 106.6 . .
C64 C65 C66 114.3(7) . .
C64 C65 H65A 108.7 . .
C66 C65 H65A 108.7 . .
C64 C65 H65B 108.7 . .
C66 C65 H65B 108.7 . .
H65A C65 H65B 107.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C63 C64 C65 113.6(5) . .
C63 C64 H64A 108.8 . .
C65 C64 H64A 108.8 . .
C63 C64 H64B 108.8 . .
C65 C64 H64B 108.8 . .
H64A C64 H64B 107.7 . .
C50' C49 C50 87.2(10) . .
C50' C49 C48 118.3(8) . .
C50 C49 C48 122.2(8) . .
C50' C49 H49A 107.7 . .
C48 C49 H49A 107.7 . .
C50' C49 H49B 107.7 . .
C50 C49 H49B 112 . .
C48 C49 H49B 107.7 . .
H49A C49 H49B 107.1 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C56 C57 C58 114.7(9) . .
C56 C57 H57A 108.6 . .
C58 C57 H57A 108.6 . .
C56 C57 H57B 108.6 . .
C58 C57 H57B 108.6 . .
H57A C57 H57B 107.6 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C54 N2 C55 120.5(7) . .
C54 N2 H2 119.8 . .
C55 N2 H2 119.8 . .
C65 C66 C67 112.9(9) . .
C65 C66 H66A 109 . .
C67 C66 H66A 109 . .
C65 C66 H66B 109 . .
C67 C66 H66B 109 . .
H66A C66 H66B 107.8 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C68 C67 C66 108.8(15) . .
C68 C67 H67A 109.9 . .
C66 C67 H67A 109.9 . .
C68 C67 H67B 109.9 . .
C66 C67 H67B 109.9 . .
H67A C67 H67B 108.3 . .
C58 C59 C60 118.8(11) . .
C58 C59 H59A 107.6 . .
C60 C59 H59A 107.6 . .
C58 C59 H59B 107.6 . .
C60 C59 H59B 107.6 . .
H59A C59 H59B 107 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N2 C55 C56 113.1(10) . .
N2 C55 H55A 109 . .
C56 C55 H55A 109 . .
N2 C55 H55B 109 . .
C56 C55 H55B 109 . .
H55A C55 H55B 107.8 . .
C57 C56 C55 114.9(10) . .
C57 C56 H56A 108.5 . .
C55 C56 H56A 108.5 . .
C57 C56 H56B 108.5 . .
C55 C56 H56B 108.5 . .
H56A C56 H56B 107.5 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N5 C77 C78 179.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C43 C41 1.515(6) .
C43 H43A 0.96 .
C43 H43B 0.96 .
C43 H43C 0.96 .
C42 C41 1.648(13) .
C42 H42A 0.96 .
C42 H42B 0.96 .
C42 H42C 0.96 .
C44 C41 1.394(13) .
C44 H44A 0.96 .
C44 H44B 0.96 .
C44 H44C 0.96 .
C43' C41 1.615(13) .
C43' H43D 0.96 .
C43' H43E 0.96 .
C43' H43F 0.96 .
C42' C41 1.496(13) .
C42' H42D 0.96 .
C42' H42E 0.96 .
C42' H42F 0.96 .
C44' C41 1.486(13) .
C44' H44D 0.96 .
C44' H44E 0.96 .
C44' H44F 0.96 .
C51' C52' 1.482(17) .
C51' C50' 1.483(14) .
C51' H51A 0.97 .
C51' H51B 0.97 .
C50' C49 1.378(13) .
C50' H50A 0.97 .
C50' H50B 0.97 .
C52' H52A 0.96 .
C52' H52B 0.96 .
C52' H52C 0.96 .
C52 C51 1.501(5) .
C52 H52D 0.96 .
C52 H52E 0.96 .
C52 H52F 0.96 .
C50 C51 1.482(13) .
C50 C49 1.497(11) .
C50 H50C 0.97 .
C50 H50D 0.97 .
C51 C52 1.96(3) 2_686
C51 H51C 0.97 .
C51 H51D 0.97 .
C71 C72 1.371(10) .
C71 N4 1.451(7) .
C71 H71A 0.97 .
C71 H71B 0.97 .
C72 C73 1.47(2) .
C72 H72A 0.97 .
C72 H72B 0.97 .
C73 C74 1.52(3) .
C73 H73A 0.97 .
C73 H73B 0.97 .
C74 C75 1.52(3) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C75 C76 1.48(3) .
C75 H75A 0.97 .
C75 H75B 0.97 .
C76 H76A 0.96 .
C76 H76B 0.96 .
C76 H76C 0.96 .
O12 C87 1.406(12) .
O12 H12 0.82 .
C87 C88 1.430(17) .
C87 H87A 0.97 .
C87 H87B 0.97 .
C88 H88A 0.96 .
C88 H88B 0.96 .
C88 H88C 0.96 .
C11 C10 1.387(7) .
C11 C12 1.391(7) .
C11 H11 0.93 .
Na1 O7 2.305(4) .
Na1 O2 2.362(4) .
Na1 O8 2.424(4) .
Na1 O1 2.441(4) .
Na1 O6 2.528(4) .
Na1 O4 2.528(3) .
Na1 O3 2.548(3) .
Na1 C70 3.011(5) .
O1 C1 1.389(5) .
O1 C45 1.444(5) .
O3 C16 1.389(5) .
O3 C61 1.436(5) .
O2 C9 1.402(5) .
O2 C53 1.439(6) .
O4 C23 1.406(5) .
O4 C69 1.429(5) .
O11 C80 1.237(6) .
O10 C81 1.220(6) .
C23 C24 1.386(6) .
C23 C22 1.409(6) .
O6 C54 1.222(6) .
C16 C17 1.390(6) .
C16 C15 1.404(6) .
C13 C12 1.389(7) .
C13 C8 1.403(6) .
C13 H13 0.93 .
C8 C9 1.394(6) .
C8 C7 1.512(6) .
O8 C70 1.243(6) .
O9 C79 1.228(6) .
N7 C81 1.353(6) .
N7 C80 1.396(6) .
N7 H7 0.86 .
C10 C9 1.376(7) .
C10 C14 1.524(6) .
C21 C22 1.513(7) .
C21 C17 1.518(7) .
C21 H21A 0.97 .
C21 H21B 0.97 .
C4 C5 1.370(7) .
C4 C3 1.402(7) .
C4 C29 1.543(6) .
C25 C26 1.387(7) .
C25 C24 1.393(6) .
C25 H25 0.93 .
C1 C6 1.393(6) .
C1 C2 1.412(6) .
C17 C18 1.391(7) .
C27 C26 1.385(7) .
C27 C22 1.386(6) .
C27 H27 0.93 .
C3 C2 1.383(7) .
C3 H3A 0.93 .
C28 C24 1.510(6) .
C28 C2 1.523(6) .
C28 H28A 0.97 .
C28 H28B 0.97 .
N6 C79 1.344(6) .
N6 C80 1.347(6) .
C14 C15 1.511(6) .
C14 H14A 0.97 .
C14 H14B 0.97 .
C5 C6 1.396(7) .
C5 H5 0.93 .
C69 C70 1.500(7) .
C69 H69A 0.97 .
C69 H69B 0.97 .
C15 C20 1.376(7) .
O5 C46 1.220(6) .
C6 C7 1.516(6) .
C7 H7A 0.97 .
C7 H7B 0.97 .
C12 C33 1.537(6) .
C46 N1 1.329(6) .
C46 C45 1.505(7) .
C70 N4 1.310(6) .
C20 C19 1.400(7) .
C20 H20 0.93 .
C61 C62 1.503(7) .
C61 H61A 0.97 .
C61 H61B 0.97 .
C45 H45A 0.97 .
C45 H45B 0.97 .
C18 C19 1.386(7) .
C18 H18 0.93 .
N1 C47 1.456(7) .
N1 H1 0.87(5) .
O7 C62 1.231(6) .
C19 C37 1.526(7) .
C79 C82 1.533(7) .
C26 C41 1.533(7) .
N3 C62 1.322(6) .
N3 C63 1.460(7) .
N3 H3 0.86 .
N4 H4 0.77(5) .
C81 C82 1.511(7) .
C33 C36 1.496(8) .
C33 C34 1.538(8) .
C33 C35 1.539(8) .
C82 C83 1.535(7) .
C82 C85 1.552(7) .
C29 C30 1.486(8) .
C29 C32 1.498(9) .
C29 C31 1.513(9) .
C53 C54 1.487(7) .
C53 H53A 0.97 .
C53 H53B 0.97 .
C85 C86 1.519(8) .
C85 H85A 0.97 .
C85 H85B 0.97 .
C37 C40 1.523(8) .
C37 C38 1.547(9) .
C37 C39 1.560(8) .
C54 N2 1.317(7) .
C83 C84 1.532(8) .
C83 H83A 0.97 .
C83 H83B 0.97 .
C63 C64 1.504(9) .
C63 H63A 0.97 .
C63 H63B 0.97 .
C48 C47 1.480(8) .
C48 C49 1.506(9) .
C48 H48A 0.97 .
C48 H48B 0.97 .
C35 H35A 0.96 .
C35 H35B 0.96 .
C35 H35C 0.96 .
C47 H47A 0.97 .
C47 H47B 0.97 .
C39 H39A 0.96 .
C39 H39B 0.96 .
C39 H39C 0.96 .
C84 H84A 0.96 .
C84 H84B 0.96 .
C84 H84C 0.96 .
C34 H34A 0.96 .
C34 H34B 0.96 .
C34 H34C 0.96 .
C40 H40A 0.96 .
C40 H40B 0.96 .
C40 H40C 0.96 .
C86 H86A 0.96 .
C86 H86B 0.96 .
C86 H86C 0.96 .
C58 C59 1.359(11) .
C58 C57 1.638(11) .
C58 H58A 0.97 .
C58 H58B 0.97 .
C65 C64 1.507(9) .
C65 C66 1.540(9) .
C65 H65A 0.97 .
C65 H65B 0.97 .
C30 H30A 0.96 .
C30 H30B 0.96 .
C30 H30C 0.96 .
C36 H36A 0.96 .
C36 H36B 0.96 .
C36 H36C 0.96 .
C64 H64A 0.97 .
C64 H64B 0.97 .
C49 H49A 0.97 .
C49 H49B 0.97 .
C32 H32A 0.96 .
C32 H32B 0.96 .
C32 H32C 0.96 .
C57 C56 1.380(12) .
C57 H57A 0.97 .
C57 H57B 0.97 .
C31 H31A 0.96 .
C31 H31B 0.96 .
C31 H31C 0.96 .
C60 C59 1.465(13) .
C60 H60A 0.96 .
C60 H60B 0.96 .
C60 H60C 0.96 .
N2 C55 1.458(10) .
N2 H2 0.86 .
C66 C67 1.545(18) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C38 H38A 0.96 .
C38 H38B 0.96 .
C38 H38C 0.96 .
C67 C68 1.539(17) .
C67 H67A 0.97 .
C67 H67B 0.97 .
C59 H59A 0.97 .
C59 H59B 0.97 .
C68 H68A 0.96 .
C68 H68B 0.96 .
C68 H68C 0.96 .
C55 C56 1.490(17) .
C55 H55A 0.97 .
C55 H55B 0.97 .
C56 H56A 0.97 .
C56 H56B 0.97 .
C78 C77 1.395(9) .
C78 H78A 0.96 .
C78 H78B 0.96 .
C78 H78C 0.96 .
C77 N5 1.137(10) .
