#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:13:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051250.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_7051250
loop_
_publ_author_name
'Wickens, Joanna'
'Dryfe, Robert A. W.'
'Mair, Francis S.'
'Pritchard, Robin G.'
'Hayes, Roy'
'Arrigan, Damien W. M.'
_publ_section_title
;
 Calixarene-facilitated transfer of alkali metal ions across the
 polarised liquid--liquid interface
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              149
_journal_paper_doi               10.1039/a908257c
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C86 H105 B Na O13'
_chemical_formula_weight         1380.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.52(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.500(1)
_cell_length_b                   28.983(3)
_cell_length_c                   17.292(2)
_cell_measurement_temperature    203(2)
_cell_volume                     7794.1(14)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_detector       'scintillation LiI'
_diffrn_radiation_detector_dtime 1.195
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.1598
_diffrn_refln_scan_mode          ot
_diffrn_refln_scan_mode_backgd   mo
_diffrn_refln_scan_width         1.25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14179
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_count 196
_diffrn_standards_interval_time  24
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13674
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                5390
_reflns_number_total             13674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908257c.txt
_cod_data_source_block           w2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051250
#BEGIN Tags that were not found in dictionaries:
_diffrn_standards_decay_corr_max 1.037
_diffrn_standards_decay_corr_min 0.998
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.66402(10) 0.63179(5) 0.74723(10) 0.0398(4) Uani 1 d . . .
O1 O 0.61754(17) 0.55503(9) 0.69359(16) 0.0358(7) Uani 1 d . . .
O2 O 0.61174(17) 0.64937(9) 0.60179(16) 0.0350(7) Uani 1 d . . .
O3 O 0.77972(17) 0.68232(9) 0.74497(16) 0.0342(7) Uani 1 d . . .
O4 O 0.78375(17) 0.58766(9) 0.83438(16) 0.0351(7) Uani 1 d . . .
O5 O 0.58263(19) 0.59056(11) 0.82258(19) 0.0486(9) Uani 1 d . . .
O6 O 0.4963(2) 0.64663(11) 0.6803(2) 0.0572(10) Uani 1 d . . .
O7 O 0.6313(2) 0.71636(12) 0.7501(2) 0.0658(11) Uani 1 d . . .
O8 O 0.7209(2) 0.65767(11) 0.8982(2) 0.0553(9) Uani 1 d . . .
O9 O 0.44854(18) 0.56189(10) 0.77261(18) 0.0450(8) Uani 1 d . . .
O10 O 0.4397(2) 0.71351(11) 0.62243(19) 0.0541(9) Uani 1 d . . .
O11 O 0.7011(2) 0.76957(13) 0.8422(2) 0.0836(13) Uani 1 d D . .
O12 O 0.7351(2) 0.61690(12) 1.01129(19) 0.0643(10) Uani 1 d . . .
C1 C 0.8381(3) 0.51634(14) 0.8017(2) 0.0327(11) Uani 1 d . . .
C2 C 0.7516(3) 0.49283(14) 0.7814(2) 0.0379(11) Uani 1 d . . .
H2A H 0.7595 0.4615 0.8040 0.045 Uiso 1 calc R . .
H2B H 0.7155 0.5099 0.8064 0.045 Uiso 1 calc R . .
C3 C 0.7075(3) 0.49072(14) 0.6894(3) 0.0343(11) Uani 1 d . . .
C4 C 0.7322(3) 0.45863(15) 0.6443(3) 0.0407(12) Uani 1 d . . .
H4 H 0.7706 0.4354 0.6722 0.049 Uiso 1 calc R . .
C5 C 0.7037(3) 0.45858(15) 0.5598(3) 0.0420(12) Uani 1 d . . .
C6 C 0.6468(3) 0.49309(15) 0.5202(3) 0.0407(12) Uani 1 d . . .
H6 H 0.6277 0.4944 0.4626 0.049 Uiso 1 calc R . .
C7 C 0.6173(3) 0.52580(15) 0.5632(3) 0.0359(11) Uani 1 d . . .
C8 C 0.5599(3) 0.56463(15) 0.5163(3) 0.0416(12) Uani 1 d . . .
H8A H 0.5157 0.5520 0.4678 0.050 Uiso 1 calc R . .
H8B H 0.5309 0.5791 0.5512 0.050 Uiso 1 calc R . .
C9 C 0.6119(3) 0.60044(15) 0.4901(3) 0.0358(11) Uani 1 d . . .
C10 C 0.6346(3) 0.59403(16) 0.4213(3) 0.0441(12) Uani 1 d . . .
H10 H 0.6142 0.5677 0.3890 0.053 Uiso 1 calc R . .
C11 C 0.6860(3) 0.62446(16) 0.3974(3) 0.0407(12) Uani 1 d . . .
C12 C 0.7181(3) 0.66169(16) 0.4495(3) 0.0410(12) Uani 1 d . . .
H12 H 0.7549 0.6825 0.4360 0.049 Uiso 1 calc R . .
C13 C 0.6986(3) 0.66955(14) 0.5196(3) 0.0338(11) Uani 1 d . . .
C14 C 0.7422(3) 0.70833(14) 0.5767(3) 0.0360(11) Uani 1 d . . .
H14A H 0.7478 0.7352 0.5445 0.043 Uiso 1 calc R . .
H14B H 0.7071 0.7172 0.6102 0.043 Uiso 1 calc R . .
C15 C 0.8301(3) 0.69333(14) 0.6319(3) 0.0339(11) Uani 1 d . . .
C16 C 0.8981(3) 0.69312(14) 0.6026(3) 0.0374(11) Uani 1 d . . .
H16 H 0.8891 0.7040 0.5492 0.045 Uiso 1 calc R . .
C17 C 0.9795(3) 0.67753(14) 0.6488(3) 0.0381(11) Uani 1 d . . .
C18 C 0.9901(3) 0.66068(14) 0.7263(3) 0.0392(11) Uani 1 d . . .
H18 H 1.0443 0.6493 0.7582 0.047 Uiso 1 calc R . .
C19 C 0.9239(3) 0.65991(14) 0.7588(3) 0.0362(11) Uani 1 d . . .
C20 C 0.9365(3) 0.63701(14) 0.8409(2) 0.0383(11) Uani 1 d . . .
H20A H 0.8941 0.6489 0.8642 0.046 Uiso 1 calc R . .
H20B H 0.9940 0.6442 0.8791 0.046 Uiso 1 calc R . .
C21 C 0.9263(3) 0.58513(15) 0.8298(2) 0.0351(11) Uani 1 d . . .
C22 C 0.9935(3) 0.55924(16) 0.8213(3) 0.0403(12) Uani 1 d . . .
H22 H 1.0461 0.5740 0.8281 0.048 Uiso 1 calc R . .
C23 C 0.9866(3) 0.51252(15) 0.8033(3) 0.0393(12) Uani 1 d . . .
C24 C 0.9084(3) 0.49216(14) 0.7945(2) 0.0366(11) Uani 1 d . . .
H24 H 0.9021 0.4604 0.7829 0.044 Uiso 1 calc R . .
C25 C 0.6476(3) 0.52372(14) 0.6485(3) 0.0309(10) Uani 1 d . . .
C26 C 0.6416(3) 0.63959(15) 0.5368(2) 0.0341(11) Uani 1 d . . .
C27 C 0.8452(3) 0.67829(14) 0.7108(3) 0.0336(11) Uani 1 d . . .
C28 C 0.8506(3) 0.56251(15) 0.8213(2) 0.0347(11) Uani 1 d . . .
C29 C 0.5446(3) 0.53739(15) 0.7102(3) 0.0417(12) Uani 1 d . . .
H29A H 0.5550 0.5054 0.7292 0.050 Uiso 1 calc R . .
H29B H 0.4941 0.5380 0.6602 0.050 Uiso 1 calc R . .
C30 C 0.5285(3) 0.56665(16) 0.7750(3) 0.0389(12) Uani 1 d . . .
C31 C 0.4226(3) 0.58907(19) 0.8309(3) 0.0577(15) Uani 1 d . . .
H31A H 0.4479 0.6200 0.8361 0.069 Uiso 1 calc R . .
H31B H 0.4423 0.5743 0.8850 0.069 Uiso 1 calc R . .
C32 C 0.3283(3) 0.5921(2) 0.8003(3) 0.0764(18) Uani 1 d . . .
H32A H 0.3092 0.6103 0.8380 0.115 Uiso 1 calc R . .
H32B H 0.3039 0.5614 0.7959 0.115 Uiso 1 calc R . .
H32C H 0.3094 0.6067 0.7467 0.115 Uiso 1 calc R . .
C33 C 0.5418(3) 0.68078(15) 0.5761(3) 0.0433(12) Uani 1 d . . .
H33A H 0.5046 0.6732 0.5203 0.052 Uiso 1 calc R . .
H33B H 0.5633 0.7123 0.5760 0.052 Uiso 1 calc R . .
C34 C 0.4921(3) 0.67763(17) 0.6335(3) 0.0434(12) Uani 1 d . . .
C35 C 0.3862(3) 0.71512(19) 0.6741(3) 0.0684(16) Uani 1 d . . .
H35A H 0.4222 0.7154 0.7321 0.082 Uiso 1 calc R . .
H35B H 0.3486 0.6880 0.6641 0.082 Uiso 1 calc R . .
C36 C 0.3347(4) 0.7573(2) 0.6535(4) 0.123(3) Uani 1 d . . .
H36A H 0.2982 0.7594 0.6872 0.184 Uiso 1 calc R . .
H36B H 0.2993 0.7566 0.5961 0.184 Uiso 1 calc R . .
H36C H 0.3726 0.7839 0.6637 0.184 Uiso 1 calc R . .
C37 C 0.7833(3) 0.72487(15) 0.7869(3) 0.0456(13) Uani 1 d . . .
H37A H 0.8020 0.7496 0.7581 0.055 Uiso 1 calc R . .
H37B H 0.8245 0.7227 0.8427 0.055 Uiso 1 calc R . .
C38 C 0.6968(4) 0.73507(17) 0.7896(3) 0.0517(14) Uani 1 d . . .
C39 C 0.6216(7) 0.7735(5) 0.8737(7) 0.121(6) Uani 0.75(2) d PD A 1
H39A H 0.5908 0.7443 0.8706 0.145 Uiso 0.75(2) calc PR A 1
H39B H 0.6368 0.7866 0.9290 0.145 Uiso 0.75(2) calc PR A 1
C40 C 0.5772(9) 0.8053(5) 0.8108(7) 0.145(6) Uani 0.75(2) d PD A 1
H40A H 0.5219 0.8128 0.8159 0.217 Uiso 0.75(2) calc PR A 1
H40B H 0.5685 0.7915 0.7575 0.217 Uiso 0.75(2) calc PR A 1
H40C H 0.6110 0.8333 0.8162 0.217 Uiso 0.75(2) calc PR A 1
C39B C 0.6154(12) 0.7878(9) 0.8332(17) 0.038(9) Uiso 0.25(2) d PD A 2
C40B C 0.566(2) 0.7605(8) 0.8740(16) 0.060(9) Uiso 0.25(2) d PD A 2
C41 C 0.7842(3) 0.58286(16) 0.9159(3) 0.0456(12) Uani 1 d . . .
H41A H 0.8435 0.5801 0.9534 0.055 Uiso 1 calc R . .
H41B H 0.7531 0.5548 0.9208 0.055 Uiso 1 calc R . .
C42 C 0.7427(3) 0.62355(19) 0.9385(3) 0.0448(13) Uani 1 d . . .
C43 C 0.6921(4) 0.65235(19) 1.0423(3) 0.0707(17) Uani 1 d . . .
H43A H 0.6992 0.6823 1.0188 0.085 Uiso 1 calc R . .
H43B H 0.7184 0.6544 1.1020 0.085 Uiso 1 calc R . .
C44 C 0.6013(4) 0.6419(2) 1.0210(4) 0.101(2) Uani 1 d . . .
H44A H 0.5735 0.6660 1.0421 0.152 Uiso 1 calc R . .
H44B H 0.5944 0.6126 1.0449 0.152 Uiso 1 calc R . .
H44C H 0.5753 0.6403 0.9618 0.152 Uiso 1 calc R . .
C45 C 0.7354(3) 0.42192(18) 0.5116(3) 0.0559(14) Uani 1 d . . .
C46 C 0.6981(5) 0.3749(2) 0.5245(5) 0.095(3) Uani 0.844(9) d P B 1
H46A H 0.7134 0.3688 0.5828 0.142 Uiso 0.844(9) calc PR B 1
H46B H 0.7216 0.3508 0.4992 0.142 Uiso 0.844(9) calc PR B 1
H46C H 0.6360 0.3754 0.4995 0.142 Uiso 0.844(9) calc PR B 1
C47 C 0.8325(4) 0.4176(3) 0.5482(4) 0.076(3) Uani 0.844(9) d P B 1
H47A H 0.8484 0.4104 0.6062 0.115 Uiso 0.844(9) calc PR B 1
H47B H 0.8589 0.4465 0.5415 0.115 Uiso 0.844(9) calc PR B 1
H47C H 0.8520 0.3932 0.5205 0.115 Uiso 0.844(9) calc PR B 1
C48 C 0.7108(6) 0.4326(3) 0.4231(4) 0.113(4) Uani 0.844(9) d P B 1
H48A H 0.6489 0.4360 0.4000 0.169 Uiso 0.844(9) calc PR B 1
H48B H 0.7291 0.4076 0.3953 0.169 Uiso 0.844(9) calc PR B 1
H48C H 0.7384 0.4610 0.4158 0.169 Uiso 0.844(9) calc PR B 1
C46B C 0.794(3) 0.3876(13) 0.565(2) 0.060(12) Uiso 0.156(9) d P B 2
C47B C 0.776(3) 0.4506(15) 0.453(3) 0.086(15) Uiso 0.156(9) d P B 2
C48B C 0.651(2) 0.3951(11) 0.454(2) 0.042(10) Uiso 0.156(9) d P B 2
C49 C 0.7040(3) 0.61907(19) 0.3171(3) 0.0539(14) Uani 1 d . . .
C50 C 0.7968(4) 0.6306(2) 0.3286(4) 0.110(3) Uani 1 d . . .
H50A H 0.8099 0.6613 0.3516 0.165 Uiso 1 calc R . .
H50B H 0.8056 0.6295 0.2759 0.165 Uiso 1 calc R . .
H50C H 0.8343 0.6084 0.3655 0.165 Uiso 1 calc R . .
C51 C 0.6876(5) 0.5716(2) 0.2827(4) 0.129(3) Uani 1 d . . .
H51A H 0.6285 0.5631 0.2746 0.194 Uiso 1 calc R . .
H51B H 0.7261 0.5501 0.3205 0.194 Uiso 1 calc R . .
H51C H 0.6976 0.5707 0.2305 0.194 Uiso 1 calc R . .
C52 C 0.6491(4) 0.6540(3) 0.2576(3) 0.138(3) Uani 1 d . . .
H52A H 0.6607 0.6846 0.2815 0.207 Uiso 1 calc R . .
H52B H 0.5888 0.6466 0.2459 0.207 Uiso 1 calc R . .
H52C H 0.6624 0.6532 0.2070 0.207 Uiso 1 calc R . .
C53 C 1.0528(3) 0.68166(17) 0.6142(3) 0.0468(13) Uani 1 d . . .
C54 C 1.1305(3) 0.65312(18) 0.6622(3) 0.0674(16) Uani 1 d . . .
H54A H 1.1755 0.6567 0.6381 0.101 Uiso 1 calc R . .
H54B H 1.1143 0.6209 0.6605 0.101 Uiso 1 calc R . .
H54C H 1.1516 0.6636 0.7187 0.101 Uiso 1 calc R . .
C55 C 1.0793(3) 0.73219(18) 0.6177(4) 0.0783(18) Uani 1 d . . .
H55A H 1.1260 0.7355 0.5958 0.117 Uiso 1 calc R . .
H55B H 1.0981 0.7427 0.6742 0.117 Uiso 1 calc R . .
H55C H 1.0306 0.7505 0.5853 0.117 Uiso 1 calc R . .
C56 C 1.0244(3) 0.6653(2) 0.5254(3) 0.0741(18) Uani 1 d . . .
H56A H 1.0718 0.6682 0.5045 0.111 Uiso 1 calc R . .
H56B H 0.9765 0.6840 0.4925 0.111 Uiso 1 calc R . .
H56C H 1.0066 0.6333 0.5227 0.111 Uiso 1 calc R . .
C57 C 1.0636(3) 0.48513(17) 0.8010(3) 0.0512(13) Uani 1 d . . .
C58 C 1.1168(3) 0.47157(18) 0.8887(3) 0.0753(18) Uani 1 d . . .
H58A H 1.1662 0.4536 0.8881 0.113 Uiso 1 calc R . .
H58B H 1.0818 0.4533 0.9124 0.113 Uiso 1 calc R . .
H58C H 1.1363 0.4992 0.9213 0.113 Uiso 1 calc R . .
C59 C 1.1210(3) 0.51287(19) 0.7659(3) 0.0756(18) Uani 1 d . . .
H59A H 1.1694 0.4941 0.7654 0.113 Uiso 1 calc R . .
H59B H 1.1418 0.5400 0.7996 0.113 Uiso 1 calc R . .
H59C H 1.0885 0.5223 0.7104 0.113 Uiso 1 calc R . .
C60 C 1.0358(3) 0.44080(18) 0.7515(4) 0.090(2) Uani 1 d . . .
H60A H 1.0863 0.4237 0.7514 0.136 Uiso 1 calc R . .
H60B H 1.0013 0.4484 0.6956 0.136 Uiso 1 calc R . .
H60C H 1.0022 0.4221 0.7761 0.136 Uiso 1 calc R . .
B1 B 0.2936(4) 0.63514(19) 1.0816(3) 0.0466(15) Uani 1 d . . .
C61 C 0.3348(3) 0.58621(16) 1.0672(3) 0.0482(13) Uani 1 d . . .
C62 C 0.4133(3) 0.56863(18) 1.1195(3) 0.0609(15) Uani 1 d . . .
H62 H 0.4424 0.5849 1.1679 0.073 Uiso 1 calc R . .
C63 C 0.4494(4) 0.5286(2) 1.1031(4) 0.0763(18) Uani 1 d . . .
H63 H 0.5021 0.5182 1.1401 0.092 Uiso 1 calc R . .
C64 C 0.4093(4) 0.50377(19) 1.0332(4) 0.0712(17) Uani 1 d . . .
H64 H 0.4333 0.4761 1.0226 0.085 Uiso 1 calc R . .
C65 C 0.3335(4) 0.52005(19) 0.9791(4) 0.0690(16) Uani 1 d . . .
H65 H 0.3054 0.5037 0.9305 0.083 Uiso 1 calc R . .
C66 C 0.2987(3) 0.56031(18) 0.9960(3) 0.0590(14) Uani 1 d . . .
H66 H 0.2474 0.5710 0.9572 0.071 Uiso 1 calc R . .
C67 C 0.2939(3) 0.66785(16) 1.0034(3) 0.0478(13) Uani 1 d . . .
C68 C 0.3693(3) 0.67611(17) 0.9880(3) 0.0569(14) Uani 1 d . . .
H68 H 0.4202 0.6627 1.0229 0.068 Uiso 1 calc R . .
C69 C 0.3736(4) 0.7033(2) 0.9233(4) 0.0723(17) Uani 1 d . . .
H69 H 0.4269 0.7083 0.9159 0.087 Uiso 1 calc R . .
C70 C 0.3007(5) 0.7227(2) 0.8704(4) 0.081(2) Uani 1 d . . .
H70 H 0.3030 0.7413 0.8266 0.098 Uiso 1 calc R . .
C71 C 0.2245(5) 0.71468(19) 0.8825(3) 0.0751(18) Uani 1 d . . .
H71 H 0.1737 0.7276 0.8465 0.090 Uiso 1 calc R . .
C72 C 0.2211(4) 0.68762(17) 0.9475(3) 0.0598(15) Uani 1 d . . .
H72 H 0.1674 0.6825 0.9539 0.072 Uiso 1 calc R . .
C73 C 0.1958(3) 0.63079(17) 1.0813(3) 0.0480(13) Uani 1 d . . .
C74 C 0.1406(3) 0.59338(17) 1.0547(3) 0.0494(13) Uani 1 d . . .
H74 H 0.1628 0.5663 1.0395 0.059 Uiso 1 calc R . .
C75 C 0.0551(3) 0.59378(19) 1.0495(3) 0.0568(14) Uani 1 d . . .
H75 H 0.0210 0.5674 1.0309 0.068 Uiso 1 calc R . .
C76 C 0.0200(3) 0.6322(2) 1.0710(3) 0.0666(16) Uani 1 d . . .
H76 H -0.0383 0.6328 1.0667 0.080 Uiso 1 calc R . .
C77 C 0.0719(4) 0.6701(2) 1.0994(3) 0.0736(17) Uani 1 d . . .
H77 H 0.0493 0.6968 1.1154 0.088 Uiso 1 calc R . .
C78 C 0.1565(4) 0.66881(18) 1.1041(3) 0.0660(16) Uani 1 d . . .
H78 H 0.1903 0.6951 1.1240 0.079 Uiso 1 calc R . .
C79 C 0.3529(3) 0.65707(17) 1.1694(3) 0.0481(13) Uani 1 d . . .
C80 C 0.4047(3) 0.69557(15) 1.1792(3) 0.0451(12) Uani 1 d . . .
H80 H 0.4047 0.7121 1.1324 0.054 Uiso 1 calc R . .
C81 C 0.4568(3) 0.71058(16) 1.2561(3) 0.0502(13) Uani 1 d . . .
H81 H 0.4909 0.7371 1.2603 0.060 Uiso 1 calc R . .
C82 C 0.4595(3) 0.68783(19) 1.3248(3) 0.0610(15) Uani 1 d . . .
H82 H 0.4959 0.6978 1.3764 0.073 Uiso 1 calc R . .
C83 C 0.4079(4) 0.6498(2) 1.3178(4) 0.0818(19) Uani 1 d . . .
H83 H 0.4084 0.6336 1.3651 0.098 Uiso 1 calc R . .
C84 C 0.3551(4) 0.63525(19) 1.2413(3) 0.0811(19) Uani 1 d . . .
H84 H 0.3194 0.6095 1.2380 0.097 Uiso 1 calc R . .
O85 O 0.8620(8) 0.5622(4) 0.5796(10) 0.284(6) Uani 1 d D . .
C86A C 0.897(2) 0.5444(9) 0.5147(16) 0.197(16) Uani 0.60(3) d PD C 1
H86A H 0.8517 0.5263 0.4753 0.236 Uiso 0.60(3) calc PR C 1
H86B H 0.9083 0.5712 0.4851 0.236 Uiso 0.60(3) calc PR C 1
C87A C 0.973(2) 0.5170(10) 0.5399(16) 0.46(8) Uani 0.60(3) d PD C 1
H87A H 0.9891 0.5092 0.4925 0.691 Uiso 0.60(3) calc PR C 1
H87B H 0.9622 0.4889 0.5655 0.691 Uiso 0.60(3) calc PR C 1
H87C H 1.0192 0.5341 0.5790 0.691 Uiso 0.60(3) calc PR C 1
C86B C 0.9492(18) 0.5376(17) 0.5847(17) 0.34(4) Uani 0.40(3) d PD C 2
H86C H 0.9985 0.5568 0.6151 0.403 Uiso 0.40(3) calc PR C 2
H86D H 0.9542 0.5078 0.6126 0.403 Uiso 0.40(3) calc PR C 2
C87B C 0.947(3) 0.5312(14) 0.501(3) 0.22(3) Uani 0.40(3) d PD C 2
H87D H 1.0007 0.5177 0.5011 0.328 Uiso 0.40(3) calc PR C 2
H87E H 0.9388 0.5608 0.4735 0.328 Uiso 0.40(3) calc PR C 2
H87F H 0.8997 0.5109 0.4727 0.328 Uiso 0.40(3) calc PR C 2
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'
B B 0.0013 0.0007 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-5 -2 8
-7 8 2
0 12 0
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 Na1 O3 81.08(10) . . ?
O4 Na1 O2 133.83(11) . . ?
O3 Na1 O2 82.24(10) . . ?
O4 Na1 O1 80.87(10) . . ?
O3 Na1 O1 134.25(11) . . ?
O2 Na1 O1 80.75(10) . . ?
O4 Na1 O5 83.69(11) . . ?
O3 Na1 O5 150.88(12) . . ?
O2 Na1 O5 125.54(12) . . ?
O1 Na1 O5 66.49(11) . . ?
O4 Na1 O7 129.87(12) . . ?
O3 Na1 O7 65.51(11) . . ?
O2 Na1 O7 79.11(11) . . ?
O1 Na1 O7 148.92(13) . . ?
O5 Na1 O7 107.65(12) . . ?
O4 Na1 O8 64.91(11) . . ?
O3 Na1 O8 79.50(11) . . ?
O2 Na1 O8 150.91(12) . . ?
O1 Na1 O8 127.93(12) . . ?
O5 Na1 O8 71.57(11) . . ?
O7 Na1 O8 72.77(12) . . ?
O4 Na1 O6 151.10(12) . . ?
O3 Na1 O6 127.50(11) . . ?
O2 Na1 O6 63.61(10) . . ?
O1 Na1 O6 80.33(11) . . ?
O5 Na1 O6 68.73(11) . . ?
O7 Na1 O6 69.57(11) . . ?
O8 Na1 O6 111.65(12) . . ?
O4 Na1 C30 93.61(11) . . ?
O3 Na1 C30 172.37(13) . . ?
O2 Na1 C30 105.38(12) . . ?
O1 Na1 C30 49.26(11) . . ?
O5 Na1 C30 21.75(10) . . ?
O7 Na1 C30 114.97(13) . . ?
O8 Na1 C30 93.31(12) . . ?
O6 Na1 C30 57.51(11) . . ?
O4 Na1 C38 108.90(14) . . ?
O3 Na1 C38 48.65(12) . . ?
O2 Na1 C38 90.90(12) . . ?
O1 Na1 C38 170.08(14) . . ?
O5 Na1 C38 115.29(13) . . ?
O7 Na1 C38 21.78(11) . . ?
O8 Na1 C38 60.07(13) . . ?
O6 Na1 C38 91.19(14) . . ?
C30 Na1 C38 129.45(14) . . ?
C25 O1 C29 111.3(3) . . ?
C25 O1 Na1 133.2(2) . . ?
C29 O1 Na1 115.6(2) . . ?
C26 O2 C33 110.3(3) . . ?
C26 O2 Na1 133.8(2) . . ?
C33 O2 Na1 115.4(2) . . ?
C27 O3 C37 112.4(3) . . ?
C27 O3 Na1 133.0(2) . . ?
C37 O3 Na1 114.6(2) . . ?
C28 O4 C41 111.6(3) . . ?
C28 O4 Na1 134.3(2) . . ?
C41 O4 Na1 113.9(2) . . ?
C30 O5 Na1 109.1(3) . . ?
C34 O6 Na1 103.6(3) . . ?
C38 O7 Na1 107.1(3) . . ?
C42 O8 Na1 106.7(3) . . ?
C30 O9 C31 116.5(4) . . ?
C34 O10 C35 116.0(4) . . ?
C38 O11 C39B 111.4(13) . . ?
C38 O11 C39 115.2(6) . . ?
C39B O11 C39 29.7(9) . . ?
C42 O12 C43 117.6(4) . . ?
C28 C1 C24 116.6(4) . . ?
C28 C1 C2 123.1(4) . . ?
C24 C1 C2 120.0(4) . . ?
C3 C2 C1 110.3(3) . . ?
C4 C3 C25 118.5(4) . . ?
C4 C3 C2 120.0(4) . . ?
C25 C3 C2 121.2(4) . . ?
C3 C4 C5 123.2(4) . . ?
C4 C5 C6 117.3(4) . . ?
C4 C5 C45 121.0(4) . . ?
C6 C5 C45 121.7(4) . . ?
C5 C6 C7 121.9(4) . . ?
C6 C7 C25 118.2(4) . . ?
C6 C7 C8 119.2(4) . . ?
C25 C7 C8 122.5(4) . . ?
C9 C8 C7 110.7(3) . . ?
C10 C9 C26 118.0(4) . . ?
C10 C9 C8 120.9(4) . . ?
C26 C9 C8 121.0(4) . . ?
C9 C10 C11 123.1(5) . . ?
C10 C11 C12 116.1(4) . . ?
C10 C11 C49 122.3(5) . . ?
C12 C11 C49 121.5(4) . . ?
C13 C12 C11 123.3(4) . . ?
C12 C13 C26 117.5(4) . . ?
C12 C13 C14 120.0(4) . . ?
C26 C13 C14 122.4(4) . . ?
C15 C14 C13 110.3(3) . . ?
C27 C15 C16 117.6(4) . . ?
C27 C15 C14 122.5(4) . . ?
C16 C15 C14 119.9(4) . . ?
C15 C16 C17 122.7(4) . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 C53 123.3(4) . . ?
C16 C17 C53 119.4(4) . . ?
C17 C18 C19 122.5(4) . . ?
C18 C19 C27 117.2(4) . . ?
C18 C19 C20 120.4(4) . . ?
C27 C19 C20 122.3(4) . . ?
C19 C20 C21 109.9(3) . . ?
C28 C21 C22 117.4(4) . . ?
C28 C21 C20 123.0(4) . . ?
C22 C21 C20 119.4(4) . . ?
C23 C22 C21 123.0(4) . . ?
C24 C23 C22 116.5(4) . . ?
C24 C23 C57 122.4(4) . . ?
C22 C23 C57 120.9(4) . . ?
C23 C24 C1 123.3(4) . . ?
C3 C25 O1 119.4(4) . . ?
C3 C25 C7 120.8(4) . . ?
O1 C25 C7 119.8(4) . . ?
C13 C26 C9 121.6(4) . . ?
C13 C26 O2 119.5(4) . . ?
C9 C26 O2 118.9(4) . . ?
C15 C27 C19 122.5(4) . . ?
C15 C27 O3 118.9(4) . . ?
C19 C27 O3 118.6(4) . . ?
C21 C28 C1 123.1(4) . . ?
C21 C28 O4 118.1(4) . . ?
C1 C28 O4 118.8(4) . . ?
O1 C29 C30 108.7(4) . . ?
O5 C30 O9 126.0(4) . . ?
O5 C30 C29 123.9(4) . . ?
O9 C30 C29 110.1(4) . . ?
O5 C30 Na1 49.2(2) . . ?
O9 C30 Na1 146.3(3) . . ?
C29 C30 Na1 84.9(2) . . ?
O9 C31 C32 107.7(4) . . ?
O2 C33 C34 108.9(4) . . ?
O6 C34 O10 125.1(4) . . ?
O6 C34 C33 125.2(4) . . ?
O10 C34 C33 109.6(4) . . ?
O10 C35 C36 107.5(4) . . ?
O3 C37 C38 108.4(4) . . ?
O7 C38 O11 124.0(5) . . ?
O7 C38 C37 126.2(5) . . ?
O11 C38 C37 109.8(5) . . ?
O7 C38 Na1 51.1(3) . . ?
O11 C38 Na1 148.4(4) . . ?
C37 C38 Na1 83.8(3) . . ?
C40 C39 O11 93.3(12) . . ?
O11 C39B C40B 115(2) . . ?
O4 C41 C42 109.6(4) . . ?
O8 C42 O12 124.8(5) . . ?
O8 C42 C41 125.6(4) . . ?
O12 C42 C41 109.6(4) . . ?
O12 C43 C44 110.5(5) . . ?
C48 C45 C46B 132.9(14) . . ?
C48 C45 C47 109.6(6) . . ?
C46B C45 C47 45.6(15) . . ?
C48 C45 C46 110.4(6) . . ?
C46B C45 C46 61.8(16) . . ?
C47 C45 C46 106.4(5) . . ?
C48 C45 C5 112.9(5) . . ?
C46B C45 C5 113.4(14) . . ?
C47 C45 C5 109.4(4) . . ?
C46 C45 C5 107.9(4) . . ?
C48 C45 C48B 64.9(12) . . ?
C46B C45 C48B 108.3(19) . . ?
C47 C45 C48B 142.0(11) . . ?
C46 C45 C48B 50.4(11) . . ?
C5 C45 C48B 106.9(11) . . ?
C48 C45 C47B 43.4(16) . . ?
C46B C45 C47B 114(2) . . ?
C47 C45 C47B 72.8(17) . . ?
C46 C45 C47B 144.5(17) . . ?
C5 C45 C47B 105.5(16) . . ?
C48B C45 C47B 108(2) . . ?
C51 C49 C52 111.0(5) . . ?
C51 C49 C50 107.3(5) . . ?
C52 C49 C50 106.9(5) . . ?
C51 C49 C11 113.3(5) . . ?
C52 C49 C11 107.3(4) . . ?
C50 C49 C11 110.8(4) . . ?
C54 C53 C56 107.5(4) . . ?
C54 C53 C55 108.9(4) . . ?
C56 C53 C55 109.1(4) . . ?
C54 C53 C17 112.2(4) . . ?
C56 C53 C17 110.7(4) . . ?
C55 C53 C17 108.3(4) . . ?
C23 C57 C59 112.1(4) . . ?
C23 C57 C60 111.1(4) . . ?
C59 C57 C60 109.5(4) . . ?
C23 C57 C58 108.5(4) . . ?
C59 C57 C58 107.8(4) . . ?
C60 C57 C58 107.8(4) . . ?
C73 B1 C61 113.5(4) . . ?
C73 B1 C79 108.7(4) . . ?
C61 B1 C79 109.3(4) . . ?
C73 B1 C67 108.5(4) . . ?
C61 B1 C67 105.0(4) . . ?
C79 B1 C67 111.8(4) . . ?
C66 C61 C62 113.8(5) . . ?
C66 C61 B1 121.9(5) . . ?
C62 C61 B1 124.0(5) . . ?
C63 C62 C61 122.8(5) . . ?
C64 C63 C62 120.6(6) . . ?
C65 C64 C63 118.8(6) . . ?
C64 C65 C66 119.8(6) . . ?
C65 C66 C61 124.0(5) . . ?
C68 C67 C72 114.9(5) . . ?
C68 C67 B1 120.5(5) . . ?
C72 C67 B1 124.6(5) . . ?
C67 C68 C69 123.2(5) . . ?
C70 C69 C68 120.1(6) . . ?
C71 C70 C69 118.5(6) . . ?
C70 C71 C72 120.8(6) . . ?
C71 C72 C67 122.5(6) . . ?
C74 C73 C78 113.2(5) . . ?
C74 C73 B1 127.1(5) . . ?
C78 C73 B1 119.5(4) . . ?
C75 C74 C73 123.7(5) . . ?
C76 C75 C74 120.4(5) . . ?
C75 C76 C77 118.5(5) . . ?
C78 C77 C76 119.9(5) . . ?
C77 C78 C73 124.2(5) . . ?
C80 C79 C84 115.5(5) . . ?
C80 C79 B1 125.6(4) . . ?
C84 C79 B1 118.9(4) . . ?
C79 C80 C81 122.0(5) . . ?
C82 C81 C80 121.2(5) . . ?
C81 C82 C83 118.7(5) . . ?
C82 C83 C84 120.1(5) . . ?
C83 C84 C79 122.6(5) . . ?
C86A O85 C86B 47.3(16) . . ?
C87A C86A O85 119(2) . . ?
C87B C86B O85 106(2) . . ?
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
Na1 O4 2.412(3) . ?
Na1 O3 2.417(3) . ?
Na1 O2 2.425(3) . ?
Na1 O1 2.434(3) . ?
Na1 O5 2.469(3) . ?
Na1 O7 2.514(4) . ?
Na1 O8 2.574(4) . ?
Na1 O6 2.653(4) . ?
Na1 C30 3.084(5) . ?
Na1 C38 3.086(5) . ?
O1 C25 1.391(4) . ?
O1 C29 1.423(4) . ?
O2 C26 1.399(4) . ?
O2 C33 1.420(4) . ?
O3 C27 1.399(4) . ?
O3 C37 1.422(4) . ?
O4 C28 1.403(4) . ?
O4 C41 1.415(4) . ?
O5 C30 1.209(5) . ?
O6 C34 1.195(5) . ?
O7 C38 1.198(5) . ?
O8 C42 1.194(5) . ?
O9 C30 1.314(5) . ?
O9 C31 1.452(5) . ?
O10 C34 1.325(5) . ?
O10 C35 1.450(5) . ?
O11 C38 1.338(5) . ?
O11 C39B 1.468(17) . ?
O11 C39 1.585(12) . ?
O12 C42 1.320(5) . ?
O12 C43 1.448(5) . ?
C1 C28 1.379(5) . ?
C1 C24 1.396(5) . ?
C1 C2 1.514(5) . ?
C2 C3 1.513(5) . ?
C3 C4 1.361(5) . ?
C3 C25 1.388(5) . ?
C4 C5 1.378(6) . ?
C5 C6 1.385(6) . ?
C5 C45 1.545(6) . ?
C6 C7 1.390(5) . ?
C7 C25 1.392(5) . ?
C7 C8 1.519(5) . ?
C8 C9 1.509(5) . ?
C9 C10 1.374(5) . ?
C9 C26 1.384(5) . ?
C10 C11 1.379(6) . ?
C11 C12 1.392(6) . ?
C11 C49 1.522(6) . ?
C12 C13 1.373(5) . ?
C13 C26 1.383(5) . ?
C13 C14 1.510(5) . ?
C14 C15 1.509(5) . ?
C15 C27 1.373(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.381(5) . ?
C17 C53 1.524(6) . ?
C18 C19 1.386(5) . ?
C19 C27 1.392(5) . ?
C19 C20 1.517(5) . ?
C20 C21 1.518(5) . ?
C21 C28 1.374(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.386(6) . ?
C23 C24 1.380(5) . ?
C23 C57 1.510(6) . ?
C29 C30 1.498(6) . ?
C31 C32 1.470(6) . ?
C33 C34 1.486(6) . ?
C35 C36 1.464(7) . ?
C37 C38 1.473(6) . ?
C39 C40 1.428(13) . ?
C39B C40B 1.471(18) . ?
C41 C42 1.480(6) . ?
C43 C44 1.450(6) . ?
C45 C48 1.480(8) . ?
C45 C46B 1.48(4) . ?
C45 C47 1.518(7) . ?
C45 C46 1.542(8) . ?
C45 C48B 1.62(3) . ?
C45 C47B 1.61(4) . ?
C49 C51 1.488(7) . ?
C49 C52 1.512(7) . ?
C49 C50 1.513(7) . ?
C53 C54 1.519(6) . ?
C53 C56 1.522(6) . ?
C53 C55 1.524(6) . ?
C57 C59 1.514(6) . ?
C57 C60 1.527(6) . ?
C57 C58 1.529(6) . ?
B1 C73 1.617(7) . ?
B1 C61 1.628(7) . ?
B1 C79 1.635(7) . ?
B1 C67 1.654(7) . ?
C61 C66 1.394(6) . ?
C61 C62 1.405(6) . ?
C62 C63 1.376(7) . ?
C63 C64 1.372(7) . ?
C64 C65 1.371(7) . ?
C65 C66 1.375(6) . ?
C67 C68 1.378(6) . ?
C67 C72 1.389(6) . ?
C68 C69 1.388(6) . ?
C69 C70 1.367(7) . ?
C70 C71 1.361(8) . ?
C71 C72 1.386(7) . ?
C73 C74 1.391(6) . ?
C73 C78 1.400(6) . ?
C74 C75 1.383(6) . ?
C75 C76 1.363(6) . ?
C76 C77 1.379(7) . ?
C77 C78 1.372(7) . ?
C79 C80 1.381(6) . ?
C79 C84 1.384(6) . ?
C80 C81 1.391(6) . ?
C81 C82 1.345(6) . ?
C82 C83 1.374(7) . ?
C83 C84 1.385(7) . ?
O85 C86A 1.51(3) . ?
O85 C86B 1.58(3) . ?
C86A C87A 1.42(4) . ?
C86B C87B 1.44(4) . ?
