#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:34:30 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/08/7040871.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_7040871
loop_
_publ_author_name
'Xu, Bin'
'Ma, Anjie'
'Jia, Teng'
'Hao, Zhiqiang'
'Gao, Wei'
'Mu, Ying'
_publ_section_title
;
 Synthesis and structural characterization of iron complexes bearing
 N-aryl-phenanthren-o-iminoquinone ligands.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17966
_journal_page_last               17973
_journal_paper_doi               10.1039/c6dt03572h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C68 H82 Fe N2 Na2 O6'
_chemical_formula_weight         1125.19
_chemical_name_systematic
; 
 ? 
;
_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_method           SHELXL-97
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                115.4240(10)
_cell_angle_beta                 108.3540(10)
_cell_angle_gamma                90.8050(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3920(10)
_cell_length_b                   12.6130(10)
_cell_length_c                   13.3290(10)
_cell_measurement_reflns_used    3176
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.23
_cell_volume                     1474.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11395
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0722P)²+0.2291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4248
_reflns_number_total             5727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03572h2.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040871--7040875.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7040871
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
Fe1 Fe 0.5000 0.0000 0.5000 0.02064(15) Uani 1 2 d S
N1 N 0.6685(2) 0.12525(18) 0.62129(17) 0.0211(4) Uani 1 1 d .
Na1 Na 0.36034(11) 0.16094(10) 0.31761(10) 0.0389(3) Uani 1 1 d .
O1 O 0.52575(16) 0.07540(15) 0.40117(14) 0.0239(4) Uani 1 1 d .
O2 O 0.3994(2) 0.34546(18) 0.48347(19) 0.0478(6) Uani 1 1 d .
O3 O 0.2807(2) 0.2444(2) 0.1865(2) 0.0510(6) Uani 1 1 d .
C1 C 0.7263(2) 0.1805(2) 0.5714(2) 0.0196(5) Uani 1 1 d .
C2 C 0.6480(2) 0.1485(2) 0.4526(2) 0.0201(5) Uani 1 1 d .
C3 C 0.7003(2) 0.1860(2) 0.3838(2) 0.0215(5) Uani 1 1 d .
C4 C 0.6317(3) 0.1354(2) 0.2589(2) 0.0281(6) Uani 1 1 d .
H4 H 0.5467 0.0821 0.2228 0.034 Uiso 1 1 calc R
C5 C 0.6858(3) 0.1621(3) 0.1895(3) 0.0345(7) Uani 1 1 d .
H5 H 0.6391 0.1263 0.1059 0.041 Uiso 1 1 calc R
C6 C 0.8093(3) 0.2417(3) 0.2413(3) 0.0342(7) Uani 1 1 d .
H6 H 0.8466 0.2605 0.1932 0.041 Uiso 1 1 calc R
C7 C 0.8770(3) 0.2928(2) 0.3622(2) 0.0300(6) Uani 1 1 d .
H7 H 0.9610 0.3471 0.3964 0.036 Uiso 1 1 calc R
C8 C 0.8256(2) 0.2673(2) 0.4371(2) 0.0238(5) Uani 1 1 d .
C9 C 0.8965(2) 0.3160(2) 0.5642(2) 0.0237(5) Uani 1 1 d .
C10 C 1.0138(3) 0.4066(2) 0.6260(3) 0.0338(6) Uani 1 1 d .
H10 H 1.0471 0.4363 0.5827 0.041 Uiso 1 1 calc R
C11 C 1.0816(3) 0.4533(3) 0.7464(3) 0.0395(7) Uani 1 1 d .
H11 H 1.1605 0.5142 0.7854 0.047 Uiso 1 1 calc R
C12 C 1.0332(3) 0.4103(3) 0.8109(3) 0.0375(7) Uani 1 1 d .
H12 H 1.0797 0.4418 0.8942 0.045 Uiso 1 1 calc R
C13 C 0.9189(3) 0.3228(2) 0.7547(2) 0.0302(6) Uani 1 1 d .
H13 H 0.8868 0.2956 0.8003 0.036 Uiso 1 1 calc R
C14 C 0.8475(2) 0.2719(2) 0.6301(2) 0.0228(5) Uani 1 1 d .
C15 C 0.7406(2) 0.1104(2) 0.7227(2) 0.0224(5) Uani 1 1 d .
C16 C 0.8476(3) 0.0422(2) 0.7242(2) 0.0281(6) Uani 1 1 d .
C17 C 0.8951(3) 0.0112(3) 0.8166(3) 0.0370(7) Uani 1 1 d .
H17 H 0.9840 -0.0196 0.8285 0.044 Uiso 1 1 calc R
C18 C 0.8421(3) 0.0473(3) 0.9071(3) 0.0411(7) Uani 1 1 d .
H18 H 0.8890 0.0363 0.9791 0.049 Uiso 1 1 calc R
C19 C 0.7439(3) 0.1195(3) 0.9086(2) 0.0370(7) Uani 1 1 d .
H19 H 0.7102 0.1468 0.9723 0.044 Uiso 1 1 calc R
C20 C 0.6926(3) 0.1535(2) 0.8191(2) 0.0275(6) Uani 1 1 d .
C21 C 0.9057(3) -0.0028(2) 0.6249(3) 0.0327(6) Uani 1 1 d .
H21 H 0.8733 0.0414 0.5774 0.039 Uiso 1 1 calc R
C22 C 1.0632(3) 0.0222(3) 0.6721(3) 0.0462(8) Uani 1 1 d .
H22A H 1.0961 0.1082 0.7214 0.069 Uiso 1 1 calc R
H22B H 1.0960 -0.0062 0.6052 0.069 Uiso 1 1 calc R
H22C H 1.0985 -0.0193 0.7200 0.069 Uiso 1 1 calc R
C23 C 0.8501(3) -0.1351(3) 0.5415(3) 0.0496(8) Uani 1 1 d .
H23A H 0.8767 -0.1808 0.5863 0.074 Uiso 1 1 calc R
H23B H 0.8886 -0.1618 0.4781 0.074 Uiso 1 1 calc R
H23C H 0.7495 -0.1475 0.5067 0.074 Uiso 1 1 calc R
C24 C 0.5909(3) 0.2399(3) 0.8280(2) 0.0342(7) Uani 1 1 d .
H24 H 0.5795 0.2624 0.7628 0.041 Uiso 1 1 calc R
C25 C 0.4492(3) 0.1867(3) 0.8103(4) 0.0677(12) Uani 1 1 d .
H25A H 0.4127 0.1151 0.7334 0.102 Uiso 1 1 calc R
H25B H 0.3877 0.2451 0.8119 0.102 Uiso 1 1 calc R
H25C H 0.4555 0.1654 0.8741 0.102 Uiso 1 1 calc R
C26 C 0.6445(4) 0.3538(3) 0.9437(3) 0.0736(12) Uani 1 1 d .
H26A H 0.6556 0.3357 1.0102 0.110 Uiso 1 1 calc R
H26B H 0.5789 0.4089 0.9434 0.110 Uiso 1 1 calc R
H26C H 0.7336 0.3908 0.9526 0.110 Uiso 1 1 calc R
C27 C 0.3305(3) 0.4467(3) 0.5055(3) 0.0482(8) Uani 1 1 d .
H27A H 0.2303 0.4211 0.4807 0.058 Uiso 1 1 calc R
H27B H 0.3456 0.4883 0.4609 0.058 Uiso 1 1 calc R
C28 C 0.3908(4) 0.5271(3) 0.6364(3) 0.0573(9) Uani 1 1 d .
H28A H 0.3216 0.5705 0.6664 0.069 Uiso 1 1 calc R
H28B H 0.4710 0.5854 0.6565 0.069 Uiso 1 1 calc R
C29 C 0.4338(4) 0.4394(3) 0.6863(3) 0.0618(10) Uani 1 1 d .
H29A H 0.5069 0.4792 0.7660 0.074 Uiso 1 1 calc R
H29B H 0.3545 0.3998 0.6910 0.074 Uiso 1 1 calc R
C30 C 0.4856(4) 0.3542(3) 0.5974(3) 0.0501(8) Uani 1 1 d .
H30A H 0.5832 0.3833 0.6156 0.060 Uiso 1 1 calc R
H30B H 0.4784 0.2754 0.5965 0.060 Uiso 1 1 calc R
C31 C 0.3183(4) 0.2225(4) 0.0857(3) 0.0604(10) Uani 1 1 d .
H31A H 0.3004 0.1358 0.0321 0.072 Uiso 1 1 calc R
H31B H 0.4175 0.2531 0.1117 0.072 Uiso 1 1 calc R
C32 C 0.2350(5) 0.2840(5) 0.0234(4) 0.0919(16) Uani 1 1 d .
H32A H 0.2943 0.3502 0.0294 0.110 Uiso 1 1 calc R
H32B H 0.1873 0.2279 -0.0617 0.110 Uiso 1 1 calc R
C33 C 0.1367(5) 0.3292(5) 0.0791(4) 0.0846(14) Uani 1 1 d .
H33A H 0.0420 0.2957 0.0203 0.102 Uiso 1 1 calc R
H33B H 0.1498 0.4171 0.1126 0.102 Uiso 1 1 calc R
C34 C 0.1582(4) 0.2942(4) 0.1738(4) 0.0710(12) Uani 1 1 d .
H34A H 0.1671 0.3645 0.2492 0.085 Uiso 1 1 calc R
H34B H 0.0789 0.2347 0.1531 0.085 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
O1 Fe1 O1 180.0 . 2_656
O1 Fe1 N1 81.00(7) . .
O1 Fe1 N1 99.00(7) 2_656 .
O1 Fe1 N1 99.00(7) . 2_656
O1 Fe1 N1 81.00(7) 2_656 2_656
N1 Fe1 N1 180.0 . 2_656
C1 N1 C15 125.5(2) . .
C1 N1 Fe1 112.42(15) . .
C15 N1 Fe1 116.33(15) . .
O1 Na1 O2 98.91(8) . .
O1 Na1 O3 149.04(8) . .
O2 Na1 O3 91.89(8) . .
O1 Na1 C17 108.30(8) . 2_656
O2 Na1 C17 126.67(9) . 2_656
O3 Na1 C17 87.48(8) . 2_656
O1 Na1 C2 24.96(6) . .
O2 Na1 C2 83.72(8) . .
O3 Na1 C2 130.96(8) . .
C17 Na1 C2 133.05(8) 2_656 .
O1 Na1 C16 86.04(7) . 2_656
O2 Na1 C16 118.53(8) . 2_656
O3 Na1 C16 114.02(8) . 2_656
C17 Na1 C16 26.84(7) 2_656 2_656
C2 Na1 C16 110.72(7) . 2_656
O1 Na1 C18 105.34(8) . 2_656
O2 Na1 C18 149.42(9) . 2_656
O3 Na1 C18 76.76(8) . 2_656
C17 Na1 C18 26.64(8) 2_656 2_656
C2 Na1 C18 125.16(8) . 2_656
C16 Na1 C18 46.66(7) 2_656 2_656
C2 O1 Fe1 111.89(13) . .
C2 O1 Na1 109.15(14) . .
Fe1 O1 Na1 123.07(8) . .
C27 O2 C30 108.3(2) . .
C27 O2 Na1 133.29(19) . .
C30 O2 Na1 116.32(17) . .
C34 O3 C31 107.9(2) . .
C34 O3 Na1 123.3(2) . .
C31 O3 Na1 126.2(2) . .
N1 C1 C2 113.7(2) . .
N1 C1 C14 127.7(2) . .
C2 C1 C14 118.4(2) . .
O1 C2 C1 119.2(2) . .
O1 C2 C3 119.8(2) . .
C1 C2 C3 120.8(2) . .
O1 C2 Na1 45.89(10) . .
C1 C2 Na1 136.22(16) . .
C3 C2 Na1 90.14(14) . .
C8 C3 C4 118.9(2) . .
C8 C3 C2 120.9(2) . .
C4 C3 C2 120.0(2) . .
C5 C4 C3 121.2(2) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 119.8(2) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C8 122.0(2) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C7 C8 C3 117.9(2) . .
C7 C8 C9 123.6(2) . .
C3 C8 C9 118.4(2) . .
C10 C9 C14 118.3(2) . .
C10 C9 C8 122.0(2) . .
C14 C9 C8 119.7(2) . .
C11 C10 C9 122.5(2) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C10 C11 C12 119.1(3) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 120.4(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 121.7(2) . .
C12 C13 H13 119.2 . .
C14 C13 H13 119.2 . .
C13 C14 C9 117.9(2) . .
C13 C14 C1 121.5(2) . .
C9 C14 C1 120.5(2) . .
C20 C15 C16 119.5(2) . .
C20 C15 N1 118.3(2) . .
C16 C15 N1 121.7(2) . .
C17 C16 C15 118.6(2) . .
C17 C16 C21 119.8(2) . .
C15 C16 C21 121.6(2) . .
C17 C16 Na1 70.32(15) . 2_656
C15 C16 Na1 87.72(14) . 2_656
C21 C16 Na1 108.71(17) . 2_656
C18 C17 C16 121.7(3) . .
C18 C17 Na1 83.06(18) . 2_656
C16 C17 Na1 82.84(16) . 2_656
C18 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
Na1 C17 H17 118.2 2_656 .
C19 C18 C17 119.2(3) . .
C19 C18 Na1 90.96(18) . 2_656
C17 C18 Na1 70.30(17) . 2_656
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
Na1 C18 H18 119.7 2_656 .
C18 C19 C20 121.7(3) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C19 C20 C15 119.0(2) . .
C19 C20 C24 120.1(2) . .
C15 C20 C24 120.9(2) . .
C16 C21 C23 111.0(2) . .
C16 C21 C22 112.3(2) . .
C23 C21 C22 111.1(2) . .
C16 C21 H21 107.4 . .
C23 C21 H21 107.4 . .
C22 C21 H21 107.4 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C25 109.6(3) . .
C26 C24 C20 112.2(3) . .
C25 C24 C20 113.8(2) . .
C26 C24 H24 106.9 . .
C25 C24 H24 106.9 . .
C20 C24 H24 106.9 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 C27 C28 106.5(3) . .
O2 C27 H27A 110.4 . .
C28 C27 H27A 110.4 . .
O2 C27 H27B 110.4 . .
C28 C27 H27B 110.4 . .
H27A C27 H27B 108.6 . .
C27 C28 C29 102.2(3) . .
C27 C28 H28A 111.3 . .
C29 C28 H28A 111.3 . .
C27 C28 H28B 111.3 . .
C29 C28 H28B 111.3 . .
H28A C28 H28B 109.2 . .
C30 C29 C28 101.7(3) . .
C30 C29 H29A 111.4 . .
C28 C29 H29A 111.4 . .
C30 C29 H29B 111.4 . .
C28 C29 H29B 111.4 . .
H29A C29 H29B 109.3 . .
O2 C30 C29 106.0(3) . .
O2 C30 H30A 110.5 . .
C29 C30 H30A 110.5 . .
O2 C30 H30B 110.5 . .
C29 C30 H30B 110.5 . .
H30A C30 H30B 108.7 . .
O3 C31 C32 107.7(3) . .
O3 C31 H31A 110.2 . .
C32 C31 H31A 110.2 . .
O3 C31 H31B 110.2 . .
C32 C31 H31B 110.2 . .
H31A C31 H31B 108.5 . .
C33 C32 C31 107.1(3) . .
C33 C32 H32A 110.3 . .
C31 C32 H32A 110.3 . .
C33 C32 H32B 110.3 . .
C31 C32 H32B 110.3 . .
H32A C32 H32B 108.5 . .
C32 C33 C34 107.7(3) . .
C32 C33 H33A 110.2 . .
C34 C33 H33A 110.2 . .
C32 C33 H33B 110.2 . .
C34 C33 H33B 110.2 . .
H33A C33 H33B 108.5 . .
O3 C34 C33 107.9(3) . .
O3 C34 H34A 110.1 . .
C33 C34 H34A 110.1 . .
O3 C34 H34B 110.1 . .
C33 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.0005(15) .
Fe1 O1 2.0005(15) 2_656
Fe1 N1 2.030(2) .
Fe1 N1 2.030(2) 2_656
N1 C1 1.388(3) .
N1 C15 1.417(3) .
Na1 O1 2.2886(19) .
Na1 O2 2.336(2) .
Na1 O3 2.354(2) .
Na1 C17 2.911(3) 2_656
Na1 C2 3.011(3) .
Na1 C16 3.067(3) 2_656
Na1 C18 3.069(3) 2_656
O1 C2 1.345(3) .
O2 C27 1.437(3) .
O2 C30 1.456(4) .
O3 C34 1.422(4) .
O3 C31 1.432(4) .
C1 C2 1.401(3) .
C1 C14 1.446(3) .
C2 C3 1.428(3) .
C3 C8 1.416(3) .
C3 C4 1.420(3) .
C4 C5 1.369(3) .
C4 H4 0.9500 .
C5 C6 1.393(4) .
C5 H5 0.9500 .
C6 C7 1.374(4) .
C6 H6 0.9500 .
C7 C8 1.411(3) .
C7 H7 0.9500 .
C8 C9 1.449(4) .
C9 C10 1.410(3) .
C9 C14 1.426(3) .
C10 C11 1.372(4) .
C10 H10 0.9500 .
C11 C12 1.398(4) .
C11 H11 0.9500 .
C12 C13 1.372(4) .
C12 H12 0.9500 .
C13 C14 1.419(3) .
C13 H13 0.9500 .
C15 C20 1.416(3) .
C15 C16 1.416(4) .
C16 C17 1.396(4) .
C16 C21 1.518(4) .
C16 Na1 3.067(3) 2_656
C17 C18 1.386(4) .
C17 Na1 2.911(3) 2_656
C17 H17 1.0000 .
C18 C19 1.376(4) .
C18 Na1 3.069(3) 2_656
C18 H18 1.0000 .
C19 C20 1.392(3) .
C19 H19 0.9500 .
C20 C24 1.523(4) .
C21 C23 1.526(4) .
C21 C22 1.531(4) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.512(4) .
C24 C25 1.513(4) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.497(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.525(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.474(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.469(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.431(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.463(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
