#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:02:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179464 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/61/4336189.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_4336189
loop_
_publ_author_name
'Keith Searles'
'Ba L. Tran'
'Maren Pink'
'Chun-Hsing Chen'
'Daniel J. Mindiola'
_publ_section_title
;
 3d Early Transition Metal Complexes Supported by a New Sterically
 Demanding Aryloxide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11126
_journal_page_last               11135
_journal_paper_doi               10.1021/ic401363p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C80 H82 Na2 O4'
_chemical_formula_sum            'C80 H82 Na2 O4'
_chemical_formula_weight         1153.51
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-08-05
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                80.374(3)
_cell_angle_beta                 76.077(3)
_cell_angle_gamma                80.536(4)
_cell_formula_units_Z            1
_cell_length_a                   10.3211(17)
_cell_length_b                   12.777(2)
_cell_length_c                   13.069(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1635.3(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31025
_diffrn_reflns_theta_full        25.267
_diffrn_reflns_theta_max         30.079
_diffrn_reflns_theta_min         1.630
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9471
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.0265866
_refine_ls_shift/su_mean         0.0009360
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 0.70P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1651
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1648
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7247
_reflns_number_total             9499
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0723
_oxford_refine_ls_scale          0.20914(16)
_oxford_reflns_number_all        9476
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'mo_12015_0m in P-1'
_cod_data_source_file            ic401363p_si_005.cif
_cod_data_source_block           12015
_cod_original_cell_volume        1635.4(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4336189
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT NA    (    1 ,X'S,U'S)  UNTIL C    (   36 ) 
CONT C    (   37 ,X'S,U'S)  UNTIL C    (  401 ) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) H   (  83,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   ( 371,X'S) H   (3711,X'S) H   (3712,X'S) 
RIDE C   ( 381,X'S) H   (3811,X'S) H   (3812,X'S) 
RIDE C   ( 391,X'S) H   (3911,X'S) H   (3912,X'S) 
RIDE C   ( 401,X'S) H   (4011,X'S) H   (4012,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME 0.01, 0.1 
CONT O(2) C(37) C(38) C(39) C(40) AND 
CONT O(2) C(40) C(39) C(38) C(37) AND 
CONT O(2) C(371) C(381) C(391) C(401) AND 
CONT O(2) C(401) C(391) C(381) C(371) 
DISTANCE 1.450000 , 0.001000 = C(371) TO C(381) 
U(IJ)'S  0.0, 0.005000 = C(38) TO C(381) 
U(IJ)'S  0.0, 0.005000 = C(39) TO C(391) 
U(IJ)'S  0.0, 0.005000 = C(40) TO C(401) 
U(IJ)'S  0.0, 0.005000 = C(37) TO C(40) 
U(IJ)'S  0.0, 0.005000 = C(37) TO C(38) 
U(IJ)'S  0.0, 0.005000 = C(371) TO C(381) 
U(IJ)'S  0.0, 0.005000 = C(371) TO C(371) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.38229(6) 0.43710(5) 0.05077(5) 0.0301 1.0000 Uani . . . . .
O1 O 0.58163(10) 0.43534(8) 0.08723(8) 0.0248 1.0000 Uani . . . . .
O2 O 0.23938(13) 0.47799(12) 0.20214(10) 0.0497 1.0000 Uani D . . . .
C1 C 0.65540(13) 0.38526(10) 0.15428(10) 0.0206 1.0000 Uani . . . . .
C2 C 0.69706(13) 0.44248(10) 0.22364(10) 0.0209 1.0000 Uani . . . . .
C3 C 0.77510(13) 0.38919(11) 0.29439(11) 0.0225 1.0000 Uani . . . . .
C4 C 0.81636(13) 0.27829(11) 0.30210(11) 0.0233 1.0000 Uani . . . . .
C5 C 0.77316(14) 0.22317(11) 0.23591(11) 0.0247 1.0000 Uani . . . . .
C6 C 0.69596(13) 0.27330(11) 0.16315(11) 0.0228 1.0000 Uani . . . . .
C7 C 0.89665(15) 0.22125(12) 0.38472(12) 0.0278 1.0000 Uani . . . . .
C8 C 0.8040(2) 0.21558(19) 0.49447(14) 0.0487 1.0000 Uani . . . . .
C9 C 1.01387(18) 0.28224(15) 0.38260(16) 0.0414 1.0000 Uani . . . . .
C10 C 0.95662(19) 0.10678(14) 0.36422(15) 0.0395 1.0000 Uani . . . . .
C11 C 0.64692(13) 0.56177(11) 0.21815(11) 0.0223 1.0000 Uani . . . . .
C12 C 0.70642(14) 0.62738(11) 0.11365(11) 0.0223 1.0000 Uani . . . . .
C13 C 0.63438(15) 0.72528(12) 0.08226(12) 0.0285 1.0000 Uani . . . . .
C14 C 0.68567(18) 0.79038(13) -0.00972(13) 0.0351 1.0000 Uani . . . . .
C15 C 0.80897(18) 0.75802(14) -0.07326(13) 0.0367 1.0000 Uani . . . . .
C16 C 0.88113(16) 0.66075(13) -0.04422(13) 0.0334 1.0000 Uani . . . . .
C17 C 0.83041(14) 0.59582(12) 0.04897(12) 0.0268 1.0000 Uani . . . . .
C18 C 0.65930(14) 0.61398(11) 0.31155(11) 0.0244 1.0000 Uani . . . . .
C19 C 0.55524(17) 0.61663(14) 0.40131(13) 0.0351 1.0000 Uani . . . . .
C20 C 0.5591(2) 0.67007(16) 0.48459(14) 0.0435 1.0000 Uani . . . . .
C21 C 0.6676(2) 0.72211(16) 0.47896(15) 0.0451 1.0000 Uani . . . . .
C22 C 0.7735(2) 0.71842(17) 0.39199(15) 0.0458 1.0000 Uani . . . . .
C23 C 0.76958(17) 0.66417(14) 0.30871(13) 0.0355 1.0000 Uani . . . . .
C24 C 0.65046(14) 0.20658(11) 0.09520(11) 0.0240 1.0000 Uani . . . . .
C25 C 0.76042(15) 0.16787(12) 0.00356(12) 0.0277 1.0000 Uani . . . . .
C26 C 0.89526(16) 0.17890(14) -0.00790(14) 0.0354 1.0000 Uani . . . . .
C27 C 0.99251(19) 0.14434(16) -0.09311(16) 0.0447 1.0000 Uani . . . . .
C28 C 0.9571(2) 0.09755(17) -0.16860(17) 0.0486 1.0000 Uani . . . . .
C29 C 0.8236(2) 0.08525(17) -0.15832(16) 0.0467 1.0000 Uani . . . . .
C30 C 0.72631(17) 0.12023(14) -0.07358(14) 0.0362 1.0000 Uani . . . . .
C31 C 0.57940(15) 0.11661(12) 0.16688(12) 0.0267 1.0000 Uani . . . . .
C32 C 0.63733(19) 0.01041(13) 0.17474(15) 0.0386 1.0000 Uani . . . . .
C33 C 0.5715(3) -0.06811(16) 0.24649(18) 0.0558 1.0000 Uani . . . . .
C34 C 0.4474(3) -0.0412(2) 0.30924(18) 0.0635 1.0000 Uani . . . . .
C35 C 0.3876(2) 0.0644(2) 0.30260(17) 0.0560 1.0000 Uani . . . . .
C36 C 0.45375(17) 0.14252(15) 0.23206(14) 0.0381 1.0000 Uani . . . . .
C37 C 0.2811(7) 0.4544(4) 0.2997(5) 0.0651 0.528(8) Uani D U P 1 1
C38 C 0.2179(7) 0.5442(5) 0.3620(4) 0.0700 0.528(8) Uani D U P 1 1
C39 C 0.1882(8) 0.6310(3) 0.2905(5) 0.0778 0.528(8) Uani D U P 1 1
C40 C 0.1787(8) 0.5891(4) 0.1939(4) 0.0788 0.528(8) Uani D U P 1 1
C371 C 0.2795(4) 0.4497(3) 0.3030(3) 0.0303 0.472(8) Uani D U P 1 2
C381 C 0.1920(6) 0.5191(4) 0.3757(3) 0.0531 0.472(8) Uani D U P 1 2
C391 C 0.1212(8) 0.5982(5) 0.3151(5) 0.0965 0.472(8) Uani D U P 1 2
C401 C 0.1257(5) 0.5571(6) 0.2172(4) 0.0664 0.472(8) Uani D U P 1 2
H31 H 0.8014 0.4293 0.3392 0.0117 1.0000 Uiso R . . . .
H51 H 0.7978 0.1478 0.2405 0.0141 1.0000 Uiso R . . . .
H81 H 0.8516 0.1801 0.5469 0.0404 1.0000 Uiso R . . . .
H82 H 0.7681 0.2860 0.5099 0.0404 1.0000 Uiso R . . . .
H83 H 0.7326 0.1771 0.4946 0.0404 1.0000 Uiso R . . . .
H91 H 1.0637 0.2466 0.4336 0.0330 1.0000 Uiso R . . . .
H92 H 0.9788 0.3526 0.3986 0.0330 1.0000 Uiso R . . . .
H93 H 1.0712 0.2859 0.3136 0.0330 1.0000 Uiso R . . . .
H101 H 1.0053 0.0743 0.4170 0.0301 1.0000 Uiso R . . . .
H102 H 1.0154 0.1081 0.2959 0.0301 1.0000 Uiso R . . . .
H103 H 0.8856 0.0668 0.3672 0.0301 1.0000 Uiso R . . . .
H111 H 0.5532 0.5678 0.2211 0.0115 1.0000 Uiso R . . . .
H131 H 0.5495 0.7478 0.1254 0.0190 1.0000 Uiso R . . . .
H141 H 0.6344 0.8560 -0.0304 0.0251 1.0000 Uiso R . . . .
H151 H 0.8452 0.8033 -0.1354 0.0272 1.0000 Uiso R . . . .
H161 H 0.9657 0.6380 -0.0877 0.0234 1.0000 Uiso R . . . .
H171 H 0.8805 0.5291 0.0680 0.0151 1.0000 Uiso R . . . .
H191 H 0.4811 0.5794 0.4060 0.0249 1.0000 Uiso R . . . .
H201 H 0.4858 0.6721 0.5446 0.0340 1.0000 Uiso R . . . .
H211 H 0.6693 0.7616 0.5340 0.0405 1.0000 Uiso R . . . .
H221 H 0.8516 0.7497 0.3898 0.0387 1.0000 Uiso R . . . .
H231 H 0.8415 0.6645 0.2477 0.0275 1.0000 Uiso R . . . .
H241 H 0.5840 0.2522 0.0638 0.0148 1.0000 Uiso R . . . .
H261 H 0.9208 0.2108 0.0436 0.0265 1.0000 Uiso R . . . .
H271 H 1.0845 0.1503 -0.0985 0.0348 1.0000 Uiso R . . . .
H281 H 1.0228 0.0762 -0.2285 0.0441 1.0000 Uiso R . . . .
H291 H 0.7976 0.0533 -0.2096 0.0385 1.0000 Uiso R . . . .
H301 H 0.6351 0.1109 -0.0669 0.0263 1.0000 Uiso R . . . .
H321 H 0.7236 -0.0092 0.1320 0.0309 1.0000 Uiso R . . . .
H331 H 0.6113 -0.1408 0.2520 0.0484 1.0000 Uiso R . . . .
H341 H 0.4033 -0.0951 0.3579 0.0588 1.0000 Uiso R . . . .
H351 H 0.3023 0.0836 0.3470 0.0517 1.0000 Uiso R . . . .
H361 H 0.4114 0.2144 0.2253 0.0298 1.0000 Uiso R . . . .
H371 H 0.3764 0.4420 0.2892 0.0489 0.528(8) Uiso R . P 1 1
H372 H 0.2443 0.3915 0.3360 0.0489 0.528(8) Uiso R . P 1 1
H381 H 0.2853 0.5624 0.3917 0.0541 0.528(8) Uiso R . P 1 1
H382 H 0.1435 0.5261 0.4174 0.0541 0.528(8) Uiso R . P 1 1
H391 H 0.2535 0.6793 0.2692 0.0653 0.528(8) Uiso R . P 1 1
H392 H 0.1042 0.6676 0.3226 0.0653 0.528(8) Uiso R . P 1 1
H401 H 0.2152 0.6315 0.1297 0.0622 0.528(8) Uiso R . P 1 1
H402 H 0.0867 0.5851 0.1971 0.0622 0.528(8) Uiso R . P 1 1
H3711 H 0.3700 0.4621 0.2940 0.0292 0.472(8) Uiso R . P 1 2
H3712 H 0.2719 0.3765 0.3294 0.0292 0.472(8) Uiso R . P 1 2
H3811 H 0.2426 0.5563 0.4061 0.0433 0.472(8) Uiso R . P 1 2
H3812 H 0.1364 0.4775 0.4307 0.0433 0.472(8) Uiso R . P 1 2
H3911 H 0.1524 0.6662 0.3006 0.0779 0.472(8) Uiso R . P 1 2
H3912 H 0.0298 0.6051 0.3525 0.0779 0.472(8) Uiso R . P 1 2
H4011 H 0.1337 0.6125 0.1586 0.0593 0.472(8) Uiso R . P 1 2
H4012 H 0.0499 0.5223 0.2202 0.0593 0.472(8) Uiso R . P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Na1 2_665 Na1 O1 2_665 46.62(3) yes
Na1 2_665 Na1 O1 . 46.79(3) yes
O1 2_665 Na1 O1 . 93.41(4) yes
Na1 2_665 Na1 O2 . 120.85(5) yes
O1 2_665 Na1 O2 . 119.11(5) yes
O1 . Na1 O2 . 102.49(5) yes
Na1 2_665 O1 Na1 . 86.59(4) yes
Na1 2_665 O1 C1 . 133.02(9) yes
Na1 . O1 C1 . 140.38(9) yes
Na1 . O2 C37 . 120.3(3) yes
Na1 . O2 C40 . 112.6(3) yes
C37 . O2 C40 . 106.94(7) yes
Na1 . O2 C371 . 120.62(16) yes
Na1 . O2 C401 . 129.5(2) yes
C371 . O2 C401 . 106.92(7) yes
O1 . C1 C2 . 120.87(12) yes
O1 . C1 C6 . 122.46(12) yes
C2 . C1 C6 . 116.66(11) yes
C1 . C2 C3 . 120.66(12) yes
C1 . C2 C11 . 116.52(11) yes
C3 . C2 C11 . 122.77(12) yes
C2 . C3 C4 . 122.48(13) yes
C2 . C3 H31 . 118.7 no
C4 . C3 H31 . 118.8 no
C3 . C4 C5 . 116.41(12) yes
C3 . C4 C7 . 121.09(13) yes
C5 . C4 C7 . 122.39(12) yes
C4 . C5 C6 . 123.11(13) yes
C4 . C5 H51 . 118.3 no
C6 . C5 H51 . 118.5 no
C1 . C6 C5 . 120.66(12) yes
C1 . C6 C24 . 119.57(11) yes
C5 . C6 C24 . 119.73(12) yes
C4 . C7 C8 . 109.14(13) yes
C4 . C7 C9 . 110.35(12) yes
C8 . C7 C9 . 109.52(15) yes
C4 . C7 C10 . 112.30(13) yes
C8 . C7 C10 . 108.03(15) yes
C9 . C7 C10 . 107.44(14) yes
C7 . C8 H81 . 110.5 no
C7 . C8 H82 . 109.4 no
H81 . C8 H82 . 109.5 no
C7 . C8 H83 . 108.4 no
H81 . C8 H83 . 109.5 no
H82 . C8 H83 . 109.5 no
C7 . C9 H91 . 110.2 no
C7 . C9 H92 . 109.0 no
H91 . C9 H92 . 109.5 no
C7 . C9 H93 . 109.1 no
H91 . C9 H93 . 109.5 no
H92 . C9 H93 . 109.5 no
C7 . C10 H101 . 109.7 no
C7 . C10 H102 . 109.7 no
H101 . C10 H102 . 109.5 no
C7 . C10 H103 . 109.0 no
H101 . C10 H103 . 109.5 no
H102 . C10 H103 . 109.5 no
C2 . C11 C12 . 113.92(11) yes
C2 . C11 C18 . 115.16(11) yes
C12 . C11 C18 . 109.77(11) yes
C2 . C11 H111 . 105.5 no
C12 . C11 H111 . 105.9 no
C18 . C11 H111 . 105.7 no
C11 . C12 C13 . 118.46(12) yes
C11 . C12 C17 . 123.29(12) yes
C13 . C12 C17 . 118.23(13) yes
C12 . C13 C14 . 121.11(14) yes
C12 . C13 H131 . 119.2 no
C14 . C13 H131 . 119.6 no
C13 . C14 C15 . 120.04(15) yes
C13 . C14 H141 . 119.8 no
C15 . C14 H141 . 120.1 no
C14 . C15 C16 . 119.72(15) yes
C14 . C15 H151 . 120.1 no
C16 . C15 H151 . 120.1 no
C15 . C16 C17 . 120.29(15) yes
C15 . C16 H161 . 120.1 no
C17 . C16 H161 . 119.6 no
C16 . C17 C12 . 120.60(14) yes
C16 . C17 H171 . 119.6 no
C12 . C17 H171 . 119.8 no
C11 . C18 C19 . 120.00(13) yes
C11 . C18 C23 . 122.20(13) yes
C19 . C18 C23 . 117.73(14) yes
C18 . C19 C20 . 121.46(16) yes
C18 . C19 H191 . 118.7 no
C20 . C19 H191 . 119.8 no
C19 . C20 C21 . 119.96(17) yes
C19 . C20 H201 . 120.0 no
C21 . C20 H201 . 120.1 no
C20 . C21 C22 . 119.64(17) yes
C20 . C21 H211 . 120.6 no
C22 . C21 H211 . 119.8 no
C21 . C22 C23 . 120.25(17) yes
C21 . C22 H221 . 120.2 no
C23 . C22 H221 . 119.5 no
C22 . C23 C18 . 120.91(16) yes
C22 . C23 H231 . 119.6 no
C18 . C23 H231 . 119.4 no
C6 . C24 C25 . 114.63(12) yes
C6 . C24 C31 . 109.41(12) yes
C25 . C24 C31 . 113.33(12) yes
C6 . C24 H241 . 106.3 no
C25 . C24 H241 . 106.3 no
C31 . C24 H241 . 106.2 no
C24 . C25 C26 . 122.63(14) yes
C24 . C25 C30 . 119.64(13) yes
C26 . C25 C30 . 117.72(15) yes
C25 . C26 C27 . 121.19(16) yes
C25 . C26 H261 . 119.2 no
C27 . C26 H261 . 119.6 no
C26 . C27 C28 . 120.36(17) yes
C26 . C27 H271 . 120.1 no
C28 . C27 H271 . 119.5 no
C27 . C28 C29 . 119.36(17) yes
C27 . C28 H281 . 120.7 no
C29 . C28 H281 . 119.9 no
C28 . C29 C30 . 120.32(18) yes
C28 . C29 H291 . 120.4 no
C30 . C29 H291 . 119.3 no
C25 . C30 C29 . 121.05(16) yes
C25 . C30 H301 . 119.2 no
C29 . C30 H301 . 119.7 no
C24 . C31 C32 . 123.02(14) yes
C24 . C31 C36 . 118.70(14) yes
C32 . C31 C36 . 118.18(15) yes
C31 . C32 C33 . 120.81(18) yes
C31 . C32 H321 . 119.9 no
C33 . C32 H321 . 119.3 no
C32 . C33 C34 . 120.2(2) yes
C32 . C33 H331 . 120.8 no
C34 . C33 H331 . 119.0 no
C33 . C34 C35 . 119.98(18) yes
C33 . C34 H341 . 119.7 no
C35 . C34 H341 . 120.4 no
C34 . C35 C36 . 119.8(2) yes
C34 . C35 H351 . 120.3 no
C36 . C35 H351 . 119.9 no
C31 . C36 C35 . 121.07(18) yes
C31 . C36 H361 . 118.9 no
C35 . C36 H361 . 119.9 no
O2 . C37 C38 . 106.96(7) yes
O2 . C37 H371 . 111.8 no
C38 . C37 H371 . 113.6 no
O2 . C37 H372 . 106.5 no
C38 . C37 H372 . 108.2 no
H371 . C37 H372 . 109.5 no
C37 . C38 C39 . 106.90(7) yes
C37 . C38 H381 . 107.1 no
C39 . C38 H381 . 105.8 no
C37 . C38 H382 . 112.8 no
C39 . C38 H382 . 114.3 no
H381 . C38 H382 . 109.5 no
C38 . C39 C40 . 106.92(7) yes
C38 . C39 H391 . 115.0 no
C40 . C39 H391 . 107.3 no
C38 . C39 H392 . 107.0 no
C40 . C39 H392 . 111.2 no
H391 . C39 H392 . 109.5 no
C39 . C40 O2 . 106.98(7) yes
C39 . C40 H401 . 113.3 no
O2 . C40 H401 . 114.1 no
C39 . C40 H402 . 108.6 no
O2 . C40 H402 . 103.9 no
H401 . C40 H402 . 109.5 no
O2 . C371 C381 . 107.12(7) yes
O2 . C371 H3711 . 109.4 no
C381 . C371 H3711 . 109.3 no
O2 . C371 H3712 . 110.6 no
C381 . C371 H3712 . 111.0 no
H3711 . C371 H3712 . 109.5 no
C371 . C381 C391 . 107.03(7) yes
C371 . C381 H3811 . 111.3 no
C391 . C381 H3811 . 105.3 no
C371 . C381 H3812 . 109.5 no
C391 . C381 H3812 . 114.2 no
H3811 . C381 H3812 . 109.5 no
C381 . C391 C401 . 106.91(7) yes
C381 . C391 H3911 . 115.3 no
C401 . C391 H3911 . 110.9 no
C381 . C391 H3912 . 107.0 no
C401 . C391 H3912 . 106.8 no
H3911 . C391 H3912 . 109.5 no
C391 . C401 O2 . 106.89(7) yes
C391 . C401 H4011 . 110.8 no
O2 . C401 H4011 . 110.0 no
C391 . C401 H4012 . 113.2 no
O2 . C401 H4012 . 106.3 no
H4011 . C401 H4012 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 Na1 2_665 3.0442(12) yes
Na1 O1 2_665 2.2229(12) yes
Na1 O1 . 2.2165(12) yes
Na1 O2 . 2.2472(14) yes
O1 C1 . 1.3155(16) yes
O2 C37 . 1.413(4) yes
O2 C40 . 1.452(4) yes
O2 C371 . 1.447(4) yes
O2 C401 . 1.415(4) yes
C1 C2 . 1.4331(19) yes
C1 C6 . 1.4163(18) yes
C2 C3 . 1.3910(18) yes
C2 C11 . 1.5225(18) yes
C3 C4 . 1.4049(19) yes
C3 H31 . 0.950 no
C4 C5 . 1.391(2) yes
C4 C7 . 1.5339(19) yes
C5 C6 . 1.3937(19) yes
C5 H51 . 0.950 no
C6 C24 . 1.5237(19) yes
C7 C8 . 1.518(2) yes
C7 C9 . 1.536(2) yes
C7 C10 . 1.532(2) yes
C8 H81 . 0.950 no
C8 H82 . 0.950 no
C8 H83 . 0.950 no
C9 H91 . 0.950 no
C9 H92 . 0.950 no
C9 H93 . 0.950 no
C10 H101 . 0.950 no
C10 H102 . 0.950 no
C10 H103 . 0.950 no
C11 C12 . 1.5259(19) yes
C11 C18 . 1.5254(19) yes
C11 H111 . 0.950 no
C12 C13 . 1.3982(19) yes
C12 C17 . 1.3924(19) yes
C13 C14 . 1.386(2) yes
C13 H131 . 0.950 no
C14 C15 . 1.383(2) yes
C14 H141 . 0.950 no
C15 C16 . 1.385(2) yes
C15 H151 . 0.950 no
C16 C17 . 1.394(2) yes
C16 H161 . 0.950 no
C17 H171 . 0.950 no
C18 C19 . 1.388(2) yes
C18 C23 . 1.386(2) yes
C19 C20 . 1.390(2) yes
C19 H191 . 0.950 no
C20 C21 . 1.375(3) yes
C20 H201 . 0.950 no
C21 C22 . 1.375(3) yes
C21 H211 . 0.950 no
C22 C23 . 1.396(2) yes
C22 H221 . 0.950 no
C23 H231 . 0.950 no
C24 C25 . 1.525(2) yes
C24 C31 . 1.524(2) yes
C24 H241 . 0.950 no
C25 C26 . 1.392(2) yes
C25 C30 . 1.399(2) yes
C26 C27 . 1.387(2) yes
C26 H261 . 0.950 no
C27 C28 . 1.381(3) yes
C27 H271 . 0.950 no
C28 C29 . 1.385(3) yes
C28 H281 . 0.950 no
C29 C30 . 1.385(2) yes
C29 H291 . 0.950 no
C30 H301 . 0.950 no
C31 C32 . 1.388(2) yes
C31 C36 . 1.392(2) yes
C32 C33 . 1.396(3) yes
C32 H321 . 0.950 no
C33 C34 . 1.370(4) yes
C33 H331 . 0.950 no
C34 C35 . 1.387(4) yes
C34 H341 . 0.950 no
C35 C36 . 1.388(3) yes
C35 H351 . 0.950 no
C36 H361 . 0.950 no
C37 C38 . 1.488(4) yes
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C38 C39 . 1.369(4) yes
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C39 C40 . 1.481(4) yes
C39 H391 . 0.950 no
C39 H392 . 0.950 no
C40 H401 . 0.950 no
C40 H402 . 0.950 no
C371 C381 . 1.4530(10) yes
C371 H3711 . 0.950 no
C371 H3712 . 0.950 no
C381 C391 . 1.397(4) yes
C381 H3811 . 0.950 no
C381 H3812 . 0.950 no
C391 C401 . 1.451(4) yes
C391 H3911 . 0.950 no
C391 H3912 . 0.950 no
C401 H4011 . 0.950 no
C401 H4012 . 0.950 no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Na1 O1 C1 60.53(15) . . . no
O2 Na1 O1 Na1 -120.82(5) . . 2_665 no
O1 Na1 O1 C1 -178.65(13) 2_665 . . no
O1 Na1 O1 Na1 0.02(10) 2_665 . 2_665 no
O1 Na1 O2 C37 -25.0(3) . . . no
O1 Na1 O2 C40 102.6(3) . . . no
O1 Na1 O2 C37 -126.1(3) 2_665 . . no
O1 Na1 O2 C40 1.5(4) 2_665 . . no
O1 Na1 O1 Na1 0.02(9) . 2_665 2_665 no
O1 Na1 O1 C1 -178.82(12) . 2_665 2_665 no
O2 Na1 O1 Na1 106.33(6) . 2_665 2_665 no
O2 Na1 O1 C1 -72.49(13) . 2_665 2_665 no
Na1 O1 C1 C2 -119.02(14) . . . no
Na1 O1 C1 C6 60.0(2) . . . no
Na1 O1 C1 C2 62.83(17) 2_665 . . no
Na1 O1 C1 C6 -118.12(13) 2_665 . . no
Na1 O2 C37 C38 142.7(4) . . . no
C40 O2 C37 C38 12.6(6) . . . no
Na1 O2 C40 C39 -133.5(4) . . . no
C37 O2 C40 C39 0.9(7) . . . no
O1 C1 C2 C3 -179.98(12) . . . no
O1 C1 C2 C11 2.33(19) . . . no
C6 C1 C2 C3 0.92(19) . . . no
C6 C1 C2 C11 -176.78(12) . . . no
O1 C1 C6 C5 -179.43(13) . . . no
O1 C1 C6 C24 -1.6(2) . . . no
C2 C1 C6 C5 -0.3(2) . . . no
C2 C1 C6 C24 177.47(12) . . . no
C1 C2 C3 C4 -0.3(2) . . . no
C11 C2 C3 C4 177.30(13) . . . no
C1 C2 C11 C12 -67.96(16) . . . no
C1 C2 C11 C18 163.93(12) . . . no
C3 C2 C11 C12 114.40(15) . . . no
C3 C2 C11 C18 -13.71(19) . . . no
C2 C3 C4 C5 -1.0(2) . . . no
C2 C3 C4 C7 -177.03(13) . . . no
C3 C4 C5 C6 1.6(2) . . . no
C7 C4 C5 C6 177.58(14) . . . no
C3 C4 C7 C8 72.43(18) . . . no
C3 C4 C7 C9 -47.95(19) . . . no
C3 C4 C7 C10 -167.80(14) . . . no
C5 C4 C7 C8 -103.37(17) . . . no
C5 C4 C7 C9 136.25(15) . . . no
C5 C4 C7 C10 16.4(2) . . . no
C4 C5 C6 C1 -1.0(2) . . . no
C4 C5 C6 C24 -178.76(13) . . . no
C1 C6 C24 C25 106.55(15) . . . no
C1 C6 C24 C31 -124.88(14) . . . no
C5 C6 C24 C25 -75.62(17) . . . no
C5 C6 C24 C31 52.95(17) . . . no
C2 C11 C12 C13 155.84(13) . . . no
C2 C11 C12 C17 -25.6(2) . . . no
C18 C11 C12 C13 -73.34(17) . . . no
C18 C11 C12 C17 105.19(16) . . . no
C2 C11 C18 C19 -89.07(17) . . . no
C2 C11 C18 C23 93.97(17) . . . no
C12 C11 C18 C19 140.78(14) . . . no
C12 C11 C18 C23 -36.19(19) . . . no
C11 C12 C13 C14 177.46(14) . . . no
C17 C12 C13 C14 -1.2(2) . . . no
C11 C12 C17 C16 -178.20(14) . . . no
C13 C12 C17 C16 0.3(2) . . . no
C12 C13 C14 C15 1.2(3) . . . no
C13 C14 C15 C16 -0.4(3) . . . no
C14 C15 C16 C17 -0.4(3) . . . no
C15 C16 C17 C12 0.4(2) . . . no
C11 C18 C19 C20 -175.40(16) . . . no
C23 C18 C19 C20 1.7(2) . . . no
C11 C18 C23 C22 175.01(16) . . . no
C19 C18 C23 C22 -2.0(2) . . . no
C18 C19 C20 C21 0.2(3) . . . no
C19 C20 C21 C22 -1.8(3) . . . no
C20 C21 C22 C23 1.4(3) . . . no
C21 C22 C23 C18 0.5(3) . . . no
C6 C24 C25 C26 9.0(2) . . . no
C6 C24 C25 C30 -170.25(14) . . . no
C31 C24 C25 C26 -117.57(17) . . . no
C31 C24 C25 C30 63.17(19) . . . no
C6 C24 C31 C32 -106.34(17) . . . no
C6 C24 C31 C36 69.94(18) . . . no
C25 C24 C31 C32 23.0(2) . . . no
C25 C24 C31 C36 -160.77(15) . . . no
C24 C25 C26 C27 -178.98(16) . . . no
C30 C25 C26 C27 0.3(3) . . . no
C24 C25 C30 C29 179.34(16) . . . no
C26 C25 C30 C29 0.0(3) . . . no
C25 C26 C27 C28 -0.3(3) . . . no
C26 C27 C28 C29 -0.1(3) . . . no
C27 C28 C29 C30 0.5(3) . . . no
C28 C29 C30 C25 -0.4(3) . . . no
C24 C31 C32 C33 175.99(18) . . . no
C36 C31 C32 C33 -0.3(3) . . . no
C24 C31 C36 C35 -176.83(16) . . . no
C32 C31 C36 C35 -0.4(3) . . . no
C31 C32 C33 C34 0.9(4) . . . no
C32 C33 C34 C35 -0.8(4) . . . no
C33 C34 C35 C36 0.2(4) . . . no
C34 C35 C36 C31 0.5(3) . . . no
O2 C37 C38 C39 -22.6(8) . . . no
C37 C38 C39 C40 22.7(8) . . . no
C38 C39 C40 O2 -15.1(8) . . . no
