#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:34:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179925 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/20/7022023.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_7022023
loop_
_publ_author_name
'Zhou, Qi'
'Yang, Fen'
'Liu, Dan'
'Peng, Yu'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Synthesis, structures, and magnetic properties of a family of 3d-4f
 [Na2Fe6Ln2] complexes (Ln = Y, Gd and Dy): effect of ligands on the
 connection of inorganic subunits.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1039
_journal_page_last               1046
_journal_paper_doi               10.1039/c2dt31050c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C100 H126 Fe6 Gd2 N16 Na2 O40'
_chemical_formula_sum            'C100 H126 Fe6 Gd2 N16 Na2 O40'
_chemical_formula_weight         2887.75
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.659(3)
_cell_length_b                   35.205(7)
_cell_length_c                   17.180(3)
_cell_measurement_reflns_used    10709
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      8.18
_cell_volume                     6320(3)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         8.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10709
_refine_ls_number_restraints     370
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+17.4650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                7495
_reflns_number_total             10709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31050c.txt
_cod_data_source_block           compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6320(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7022023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.51657(4) 0.974632(10) 0.40349(2) 0.04084(16) Uani 1 1 d . . .
Fe1 Fe 0.54418(12) 0.92587(3) 0.24487(8) 0.0470(3) Uani 1 1 d . A .
Fe2 Fe 0.75170(15) 0.86257(3) 0.29250(9) 0.0598(4) Uani 1 1 d . A .
Fe3 Fe 0.44891(17) 0.84245(4) 0.17062(11) 0.0764(5) Uani 1 1 d . . .
Na1 Na 0.6958(10) 0.77090(18) 0.3143(6) 0.0563(19) Uani 0.50 1 d P A 1
Na1' Na 0.6320(11) 0.7714(3) 0.2847(8) 0.082(4) Uani 0.50 1 d PU A 2
O1 O 0.4940(15) 0.7939(4) 0.2555(10) 0.060(3) Uani 0.50 1 d PU A 1
O1' O 0.4322(13) 0.7993(3) 0.2217(9) 0.049(3) Uani 0.50 1 d PU A 2
O2 O 0.4226(6) 0.89645(17) 0.1261(4) 0.0638(16) Uani 1 1 d . A .
O3 O 0.4175(6) 0.93224(16) 0.2735(4) 0.0532(14) Uani 1 1 d . . .
O4 O 0.5670(19) 0.7258(6) 0.3256(14) 0.088(6) Uani 0.50 1 d PU A 1
O4' O 0.495(2) 0.7326(3) 0.3066(11) 0.077(5) Uani 0.50 1 d P A 2
O5 O 0.8103(8) 0.82235(16) 0.3857(5) 0.078(2) Uani 1 1 d . . .
O6 O 0.6853(6) 0.91365(14) 0.2297(4) 0.0507(13) Uani 1 1 d . . .
O7 O 0.6576(5) 0.94903(13) 0.3700(3) 0.0433(12) Uani 1 1 d . . .
O8 O 0.873(2) 0.7547(5) 0.4672(13) 0.086(6) Uani 0.50 1 d PDU A 1
O8' O 0.8233(17) 0.7578(4) 0.4638(11) 0.085(5) Uani 0.50 1 d PDU A 2
O9 O 0.6152(8) 0.83052(16) 0.1862(5) 0.0726(19) Uani 1 1 d . A .
O10 O 0.5897(6) 0.87018(15) 0.2981(4) 0.0582(15) Uani 1 1 d . A .
O11 O 0.7978(13) 0.7333(4) 0.2785(9) 0.110(4) Uani 0.75 1 d PU A 1
O11' O 0.658(4) 0.7235(11) 0.210(3) 0.113(10) Uani 0.25 1 d PU A 2
O12 O 0.5048(6) 0.97525(15) 0.1760(4) 0.0500(13) Uani 1 1 d . . .
O13 O 0.4717(5) 1.01113(14) 0.2696(3) 0.0469(13) Uani 1 1 d . . .
O14 O 0.4659(6) 0.91940(15) 0.4556(4) 0.0526(14) Uani 1 1 d . . .
O15 O 0.5428(6) 1.03628(14) 0.4579(3) 0.0472(13) Uani 1 1 d . . .
O16 O 0.3044(5) 0.99111(14) 0.3450(4) 0.0480(13) Uani 1 1 d . . .
O17 O 0.7098(5) 0.97087(15) 0.5559(3) 0.0471(12) Uani 1 1 d . . .
N1 N 0.2901(10) 0.8620(3) 0.1740(6) 0.092(3) Uani 1 1 d D A .
N2 N 0.8670(7) 0.90044(18) 0.4058(5) 0.0510(16) Uani 1 1 d . . .
N3 N 0.3359(9) 0.8218(3) 0.0384(6) 0.0809(17) Uani 1 1 d DU A .
N4 N 0.2835(17) 0.7893(4) 0.0427(13) 0.0805(17) Uani 0.50 1 d PDU A 1
N5 N 0.2212(17) 0.7596(5) 0.0370(13) 0.0809(17) Uani 0.50 1 d PDU A 1
N4' N 0.3035(17) 0.8426(5) -0.0419(11) 0.0809(17) Uani 0.50 1 d PDU A 2
N5' N 0.2776(19) 0.8585(5) -0.1188(12) 0.0802(17) Uani 0.50 1 d PDU A 2
N6 N 0.8795(14) 0.8556(4) 0.2631(10) 0.122(2) Uani 1 1 d U . .
N7 N 0.9163(14) 0.8519(4) 0.2229(10) 0.125(2) Uani 1 1 d U A .
N8 N 0.9285(14) 0.8472(4) 0.1558(10) 0.129(2) Uani 1 1 d U . .
C1 C 0.4218(14) 0.7795(4) 0.2841(11) 0.091(3) Uani 0.50 1 d PGU A 1
C2 C 0.3223(12) 0.7962(3) 0.2842(7) 0.091(3) Uani 0.50 1 d PGDU A 1
C3 C 0.2653(13) 0.7768(3) 0.3218(10) 0.091(3) Uani 0.50 1 d PGU A 1
H3 H 0.1988 0.7879 0.3218 0.100 Uiso 0.50 1 calc P B 1
C4 C 0.3077(16) 0.7406(3) 0.3593(11) 0.091(3) Uani 0.50 1 d PGU A 1
H4 H 0.2696 0.7276 0.3844 0.100 Uiso 0.50 1 calc P C 1
C5 C 0.4071(15) 0.7239(3) 0.3592(11) 0.091(3) Uani 0.50 1 d PGU A 1
H5 H 0.4355 0.6997 0.3842 0.100 Uiso 0.50 1 calc P D 1
C6 C 0.4642(15) 0.7433(4) 0.3216(13) 0.091(3) Uani 0.50 1 d PGU A 1
C7 C 0.2734(17) 0.8356(4) 0.2368(10) 0.102(10) Uani 0.50 1 d PGD A 1
H7 H 0.2184 0.8462 0.2506 0.100 Uiso 0.50 1 calc P E 1
C1' C 0.3697(11) 0.7868(3) 0.2593(9) 0.060(2) Uani 0.50 1 d PGU A 2
C2' C 0.2753(9) 0.8092(3) 0.2536(8) 0.060(2) Uani 0.50 1 d PGDU A 2
C3' C 0.2116(10) 0.7968(3) 0.2934(8) 0.060(2) Uani 0.50 1 d PGU A 2
H3' H 0.1484 0.8118 0.2896 0.100 Uiso 0.50 1 calc P F 2
C4' C 0.2424(12) 0.7618(3) 0.3389(9) 0.060(2) Uani 0.50 1 d PGU A 2
H4' H 0.1998 0.7535 0.3656 0.100 Uiso 0.50 1 calc P G 2
C5' C 0.3368(12) 0.7393(3) 0.3446(9) 0.061(2) Uani 0.50 1 d PGU A 2
H5' H 0.3573 0.7160 0.3750 0.100 Uiso 0.50 1 calc P H 2
C6' C 0.4004(11) 0.7518(3) 0.3048(10) 0.060(2) Uani 0.50 1 d PGU A 2
C7' C 0.2298(14) 0.8450(3) 0.2091(12) 0.059(2) Uani 0.50 1 d PGDU A 2
H7' H 0.1600 0.8564 0.2041 0.100 Uiso 0.50 1 calc P I 2
C8 C 0.2388(11) 0.8995(4) 0.1351(8) 0.076(3) Uani 1 1 d . . .
C9 C 0.2835(10) 0.9267(3) 0.2151(7) 0.071(3) Uani 1 1 d . A .
H9A H 0.2427 0.9510 0.1894 0.100 Uiso 1 1 calc . . .
H9B H 0.2554 0.9174 0.2537 0.100 Uiso 1 1 calc . . .
C10 C 0.2929(11) 0.9079(3) 0.0784(7) 0.076(3) Uani 1 1 d . A .
H10A H 0.2427 0.8947 0.0184 0.100 Uiso 1 1 calc . . .
H10B H 0.2867 0.9349 0.0657 0.100 Uiso 1 1 calc . . .
C11 C 0.0907(13) 0.9003(4) 0.0702(9) 0.098(4) Uani 1 1 d U A .
H11A H 0.0623 0.8778 0.0308 0.100 Uiso 1 1 calc . . .
H11B H 0.0587 0.8985 0.1097 0.100 Uiso 1 1 calc . . .
C12 C 0.0299(15) 0.9339(4) 0.0076(11) 0.111(4) Uani 1 1 d U . .
H12A H -0.0615 0.9315 -0.0278 0.100 Uiso 1 1 calc . . .
H12B H 0.0561 0.9354 -0.0349 0.100 Uiso 1 1 calc . . .
H12C H 0.0558 0.9566 0.0452 0.100 Uiso 1 1 calc . . .
C13 C 0.589(3) 0.6872(7) 0.3508(17) 0.083(6) Uani 0.50 1 d PU A 1
H13A H 0.6594 0.6783 0.3499 0.100 Uiso 0.50 1 calc P J 1
H13B H 0.5134 0.6728 0.3068 0.100 Uiso 0.50 1 calc P K 1
H13C H 0.6077 0.6842 0.4131 0.100 Uiso 0.50 1 calc P L 1
C13' C 0.507(3) 0.6932(7) 0.3347(16) 0.079(6) Uani 0.50 1 d PU A 2
H13D H 0.5742 0.6814 0.3334 0.100 Uiso 0.50 1 calc P M 2
H13E H 0.4277 0.6802 0.2920 0.100 Uiso 0.50 1 calc P N 2
H13F H 0.5266 0.6918 0.3974 0.100 Uiso 0.50 1 calc P O 2
C14 C 0.8923(12) 0.8217(3) 0.4803(8) 0.074(3) Uani 1 1 d . A .
C15 C 0.9536(10) 0.8540(3) 0.5332(7) 0.063(2) Uani 1 1 d . . .
C16 C 1.0334(12) 0.8499(3) 0.6297(8) 0.079(3) Uani 1 1 d . A .
H16 H 1.0751 0.8714 0.6657 0.100 Uiso 1 1 calc . . .
C17 C 1.0549(13) 0.8163(4) 0.6752(9) 0.095(4) Uani 1 1 d U . .
H17 H 1.1086 0.8147 0.7406 0.100 Uiso 1 1 calc . . .
C18 C 0.9954(13) 0.7857(4) 0.6219(10) 0.099(4) Uani 1 1 d U A .
H18 H 1.0109 0.7623 0.6516 0.100 Uiso 1 1 calc . . .
C19 C 0.9139(12) 0.7870(3) 0.5270(8) 0.093(3) Uani 1 1 d DU . .
C20 C 0.9382(9) 0.8914(2) 0.4931(6) 0.052(2) Uani 1 1 d . A .
H20 H 0.9851 0.9109 0.5353 0.100 Uiso 1 1 calc . . .
C21 C 0.8593(8) 0.9411(2) 0.3776(5) 0.0437(18) Uani 1 1 d . A .
C22 C 0.7895(8) 0.9409(2) 0.2709(6) 0.0499(19) Uani 1 1 d . A .
H22A H 0.7559 0.9660 0.2462 0.100 Uiso 1 1 calc . . .
H22B H 0.8487 0.9342 0.2542 0.100 Uiso 1 1 calc . . .
C23 C 0.7836(8) 0.9632(2) 0.4076(5) 0.0436(17) Uani 1 1 d . A .
H23A H 0.8314 0.9629 0.4759 0.100 Uiso 1 1 calc . . .
H23B H 0.7768 0.9895 0.3881 0.100 Uiso 1 1 calc . . .
C24 C 0.9928(9) 0.9598(2) 0.4230(6) 0.053(2) Uani 1 1 d . . .
H24A H 0.9810 0.9844 0.3939 0.100 Uiso 1 1 calc . . .
H24B H 1.0289 0.9641 0.4892 0.100 Uiso 1 1 calc . . .
C25 C 1.0898(10) 0.9374(3) 0.4152(7) 0.066(2) Uani 1 1 d . A .
H25A H 1.1683 0.9515 0.4445 0.100 Uiso 1 1 calc . . .
H25B H 1.0564 0.9333 0.3500 0.100 Uiso 1 1 calc . . .
H25C H 1.1059 0.9134 0.4464 0.100 Uiso 1 1 calc . . .
C26 C 0.931(3) 0.7208(9) 0.515(2) 0.098(8) Uani 0.50 1 d PU A 1
H26G H 0.8921 0.6998 0.4718 0.100 Uiso 0.50 1 calc P P 1
H26H H 0.9213 0.7176 0.5657 0.100 Uiso 0.50 1 calc P Q 1
H26I H 1.0208 0.7217 0.5393 0.100 Uiso 0.50 1 calc P R 1
C26' C 0.854(3) 0.7179(6) 0.4986(17) 0.081(6) Uani 0.50 1 d PU A 2
H26D H 0.7929 0.7011 0.4500 0.100 Uiso 0.50 1 calc P S 2
H26E H 0.8519 0.7154 0.5532 0.100 Uiso 0.50 1 calc P T 2
H26F H 0.9384 0.7116 0.5150 0.100 Uiso 0.50 1 calc P U 2
C27 C 0.6241(13) 0.8161(3) 0.1118(8) 0.086(3) Uani 1 1 d . . .
H27A H 0.7125 0.8128 0.1348 0.100 Uiso 1 1 calc . . .
H27B H 0.5847 0.8337 0.0601 0.100 Uiso 1 1 calc . . .
H27C H 0.5810 0.7920 0.0908 0.100 Uiso 1 1 calc . . .
C28 C 0.5975(11) 0.8627(2) 0.3829(7) 0.063(2) Uani 1 1 d . . .
H28A H 0.6175 0.8364 0.3993 0.100 Uiso 1 1 calc . . .
H28B H 0.5169 0.8685 0.3735 0.100 Uiso 1 1 calc . . .
H28C H 0.6633 0.8782 0.4329 0.100 Uiso 1 1 calc . . .
C29 C 0.928(2) 0.7461(6) 0.3086(15) 0.114(6) Uani 0.75 1 d PU A 1
C29' C 0.554(5) 0.7145(15) 0.088(4) 0.091(12) Uani 0.25 1 d PU A 2
C30 C 0.4215(8) 1.03612(18) 0.1241(4) 0.0809(15) Uani 1 1 d GU . .
C31 C 0.3474(8) 1.0657(2) 0.1222(4) 0.0826(15) Uani 1 1 d GU A .
H31 H 0.3305 1.0672 0.1683 0.100 Uiso 1 1 calc . . .
C32 C 0.2985(8) 1.09301(19) 0.0516(5) 0.0849(15) Uani 1 1 d GU A .
H32 H 0.2489 1.1128 0.0504 0.100 Uiso 1 1 calc . . .
C33 C 0.3237(8) 1.09073(18) -0.0172(4) 0.0859(15) Uani 1 1 d GU A .
H33 H 0.2910 1.1090 -0.0645 0.100 Uiso 1 1 calc . . .
C34 C 0.3978(8) 1.0612(2) -0.0154(4) 0.0848(15) Uani 1 1 d GU A .
H34 H 0.4146 1.0596 -0.0615 0.100 Uiso 1 1 calc . . .
C35 C 0.4467(8) 1.03384(19) 0.0552(5) 0.0824(15) Uani 1 1 d GU A .
H35 H 0.4962 1.0141 0.0564 0.100 Uiso 1 1 calc . . .
C36 C 0.4687(8) 1.0057(2) 0.1954(5) 0.0486(19) Uani 1 1 d . A .
C37 C 0.3911(8) 0.9004(2) 0.5472(5) 0.0455(18) Uani 1 1 d . . .
C38 C 0.3452(10) 0.8663(2) 0.4999(7) 0.061(2) Uani 1 1 d . A .
H38 H 0.3506 0.8614 0.4490 0.100 Uiso 1 1 calc . . .
C39 C 0.2920(13) 0.8395(3) 0.5257(9) 0.086(3) Uani 1 1 d . . .
H39 H 0.2586 0.8172 0.4913 0.100 Uiso 1 1 calc . . .
C40 C 0.2884(13) 0.8462(3) 0.6043(9) 0.085(3) Uani 1 1 d . A .
H40 H 0.2563 0.8277 0.6244 0.100 Uiso 1 1 calc . . .
C41 C 0.3322(12) 0.8800(3) 0.6521(8) 0.080(3) Uani 1 1 d . . .
H41 H 0.3266 0.8847 0.7029 0.100 Uiso 1 1 calc . . .
C42 C 0.3853(10) 0.9075(3) 0.6248(6) 0.060(2) Uani 1 1 d . A .
H42 H 0.4163 0.9302 0.6579 0.100 Uiso 1 1 calc . . .
C43 C 0.4419(8) 0.9294(2) 0.5141(5) 0.0447(18) Uani 1 1 d . . .
C44 C 0.1047(9) 1.0184(2) 0.2911(6) 0.0491(19) Uani 1 1 d . . .
C45 C 0.0389(10) 0.9945(3) 0.2149(6) 0.062(2) Uani 1 1 d . A .
H45 H 0.0830 0.9747 0.2092 0.100 Uiso 1 1 calc . . .
C46 C -0.0921(10) 0.9987(3) 0.1455(7) 0.071(3) Uani 1 1 d . . .
H46 H -0.1352 0.9816 0.0956 0.100 Uiso 1 1 calc . . .
C47 C -0.1555(11) 1.0288(3) 0.1532(7) 0.075(3) Uani 1 1 d . A .
H47 H -0.2418 1.0328 0.1067 0.100 Uiso 1 1 calc . . .
C48 C -0.0923(10) 1.0527(3) 0.2286(7) 0.071(3) Uani 1 1 d . . .
H48 H -0.1361 1.0727 0.2337 0.100 Uiso 1 1 calc . . .
C49 C 0.0362(9) 1.0476(3) 0.2974(6) 0.058(2) Uani 1 1 d . A .
H49 H 0.0776 1.0640 0.3487 0.100 Uiso 1 1 calc . . .
C50 C 0.2437(8) 1.0125(2) 0.3661(5) 0.0432(18) Uani 1 1 d . . .
O1W O 0.7264(9) 0.6678(3) 0.1796(7) 0.110(3) Uani 1 1 d U V 1
O4W O 0.601(2) 0.7073(6) 0.0538(16) 0.127(6) Uani 0.50 1 d PU W 1
O5W O 0.364(3) 0.8811(8) -0.0938(18) 0.149(8) Uani 0.50 1 d PU X 1
O2W O 0.7892(19) 0.6299(6) 0.2069(13) 0.112(5) Uani 0.50 1 d PU Y 2
O3W O 0.6673(15) 0.6700(5) 0.0818(11) 0.090(4) Uani 0.50 1 d PU Z 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'
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'
Gd Gd -0.1653 3.9035 '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
O15 Gd1 O7 120.33(19) . .
O15 Gd1 O16 79.03(19) . .
O7 Gd1 O16 146.72(17) . .
O15 Gd1 O17 77.45(18) . .
O7 Gd1 O17 78.22(17) . .
O16 Gd1 O17 134.73(17) . .
O15 Gd1 O3 148.26(19) . .
O7 Gd1 O3 66.29(19) . .
O16 Gd1 O3 83.30(19) . .
O17 Gd1 O3 132.22(19) . .
O15 Gd1 O14 128.60(18) . .
O7 Gd1 O14 100.54(18) . .
O16 Gd1 O14 82.90(19) . .
O17 Gd1 O14 82.40(19) . .
O3 Gd1 O14 74.22(19) . .
O15 Gd1 O13 77.75(16) . .
O7 Gd1 O13 76.81(17) . .
O16 Gd1 O13 82.16(18) . .
O17 Gd1 O13 128.68(19) . .
O3 Gd1 O13 73.85(18) . .
O14 Gd1 O13 146.02(19) . .
O15 Gd1 O15 80.61(17) . 3_676
O7 Gd1 O15 137.53(16) . 3_676
O16 Gd1 O15 67.65(17) . 3_676
O17 Gd1 O15 70.72(17) . 3_676
O3 Gd1 O15 116.46(17) . 3_676
O14 Gd1 O15 48.06(16) . 3_676
O13 Gd1 O15 145.62(16) . 3_676
O15 Gd1 Gd1 45.77(12) . 3_676
O7 Gd1 Gd1 145.91(13) . 3_676
O16 Gd1 Gd1 67.27(12) . 3_676
O17 Gd1 Gd1 68.56(12) . 3_676
O3 Gd1 Gd1 144.69(14) . 3_676
O14 Gd1 Gd1 82.87(13) . 3_676
O13 Gd1 Gd1 118.46(12) . 3_676
O15 Gd1 Gd1 34.84(10) 3_676 3_676
O3 Fe1 O7 82.7(2) . .
O3 Fe1 O6 171.8(2) . .
O7 Fe1 O6 94.4(2) . .
O3 Fe1 O12 94.8(2) . .
O7 Fe1 O12 94.1(2) . .
O6 Fe1 O12 93.0(2) . .
O3 Fe1 O2 92.7(3) . .
O7 Fe1 O2 171.8(2) . .
O6 Fe1 O2 89.1(2) . .
O12 Fe1 O2 93.1(2) . .
O3 Fe1 O10 93.5(2) . .
O7 Fe1 O10 93.4(2) . .
O6 Fe1 O10 79.0(2) . .
O12 Fe1 O10 169.5(2) . .
O2 Fe1 O10 80.0(3) . .
O5 Fe2 N6 97.7(5) . .
O5 Fe2 O9 94.1(3) . .
N6 Fe2 O9 96.1(5) . .
O5 Fe2 O6 159.9(2) . .
N6 Fe2 O6 97.4(4) . .
O9 Fe2 O6 97.4(3) . .
O5 Fe2 N2 87.5(3) . .
N6 Fe2 N2 94.3(5) . .
O9 Fe2 N2 169.2(3) . .
O6 Fe2 N2 78.1(2) . .
O5 Fe2 O10 89.1(3) . .
N6 Fe2 O10 169.9(5) . .
O9 Fe2 O10 75.8(2) . .
O6 Fe2 O10 77.9(2) . .
N2 Fe2 O10 93.5(2) . .
O1' Fe3 O2 158.9(4) . .
O1' Fe3 O9 99.1(5) . .
O2 Fe3 O9 100.6(3) . .
O1' Fe3 N3 92.3(5) . .
O2 Fe3 N3 93.1(3) . .
O9 Fe3 N3 95.6(3) . .
O1' Fe3 O1 18.4(4) . .
O2 Fe3 O1 162.8(4) . .
O9 Fe3 O1 83.3(4) . .
N3 Fe3 O1 103.2(4) . .
O1' Fe3 O10 98.3(4) . .
O2 Fe3 O10 79.6(2) . .
O9 Fe3 O10 75.7(2) . .
N3 Fe3 O10 167.2(3) . .
O1 Fe3 O10 85.3(4) . .
O1' Fe3 N1 83.8(5) . .
O2 Fe3 N1 75.5(3) . .
O9 Fe3 N1 170.0(3) . .
N3 Fe3 N1 93.8(4) . .
O1 Fe3 N1 97.7(5) . .
O10 Fe3 N1 94.5(3) . .
O11 Na1 O5 110.4(6) . .
O11 Na1 O1 141.5(6) . .
O5 Na1 O1 100.0(5) . .
O11 Na1 O4 99.4(7) . .
O5 Na1 O4 140.6(6) . .
O1 Na1 O4 68.0(7) . .
O11 Na1 O8 80.0(6) . .
O5 Na1 O8 70.6(5) . .
O1 Na1 O8 133.9(7) . .
O4 Na1 O8 90.7(7) . .
O11 Na1 O9 104.3(5) . .
O5 Na1 O9 69.7(3) . .
O1 Na1 O9 64.3(4) . .
O4 Na1 O9 127.6(7) . .
O8 Na1 O9 138.9(6) . .
O11' Na1' O1' 121.2(12) . .
O11' Na1' O4' 91.0(12) . .
O1' Na1' O4' 67.7(6) . .
O11' Na1' O9 102.1(11) . .
O1' Na1' O9 72.2(5) . .
O4' Na1' O9 138.8(7) . .
O11' Na1' O5 122.7(12) . .
O1' Na1' O5 108.7(5) . .
O4' Na1' O5 135.5(6) . .
O9 Na1' O5 67.0(4) . .
O11' Na1' O8' 101.2(11) . .
O1' Na1' O8' 130.5(7) . .
O4' Na1' O8' 89.0(7) . .
O9 Na1' O8' 125.3(6) . .
O5 Na1' O8' 58.7(4) . .
C1 O1 Fe3 125.4(12) . .
C1 O1 Na1 121.2(11) . .
Fe3 O1 Na1 113.0(6) . .
C1' O1' Fe3 139.5(10) . .
C1' O1' Na1' 114.6(9) . .
Fe3 O1' Na1' 100.6(6) . .
C10 O2 Fe3 112.2(6) . .
C10 O2 Fe1 114.4(5) . .
Fe3 O2 Fe1 103.5(3) . .
C9 O3 Fe1 129.5(5) . .
C9 O3 Gd1 122.7(5) . .
Fe1 O3 Gd1 103.8(3) . .
C13 O4 C6 116.9(19) . .
C13 O4 Na1 130.7(16) . .
C6 O4 Na1 111.3(13) . .
C6' O4' C13' 114.3(17) . .
C6' O4' Na1' 114.7(8) . .
C13' O4' Na1' 130.4(17) . .
C14 O5 Fe2 133.0(6) . .
C14 O5 Na1 118.3(6) . .
Fe2 O5 Na1 108.3(4) . .
C14 O5 Na1' 125.1(6) . .
Fe2 O5 Na1' 99.6(4) . .
Na1 O5 Na1' 12.4(3) . .
C22 O6 Fe1 115.4(4) . .
C22 O6 Fe2 109.7(5) . .
Fe1 O6 Fe2 104.8(2) . .
C23 O7 Fe1 125.4(4) . .
C23 O7 Gd1 124.3(4) . .
Fe1 O7 Gd1 103.9(2) . .
C26 O8 C19 113.9(18) . .
C26 O8 Na1 135.3(14) . .
C19 O8 Na1 109.9(12) . .
C19 O8' C26' 116.5(15) . .
C19 O8' Na1' 123.2(10) . .
C26' O8' Na1' 119.6(12) . .
C27 O9 Fe2 123.3(7) . .
C27 O9 Fe3 123.8(7) . .
Fe2 O9 Fe3 107.6(3) . .
C27 O9 Na1' 105.9(6) . .
Fe2 O9 Na1' 98.3(4) . .
Fe3 O9 Na1' 87.1(3) . .
C27 O9 Na1 105.0(6) . .
Fe2 O9 Na1 87.8(3) . .
Fe3 O9 Na1 98.7(3) . .
Na1' O9 Na1 13.8(2) . .
C28 O10 Fe1 117.4(4) . .
C28 O10 Fe2 120.7(6) . .
Fe1 O10 Fe2 97.6(2) . .
C28 O10 Fe3 120.1(5) . .
Fe1 O10 Fe3 96.7(3) . .
Fe2 O10 Fe3 99.5(2) . .
C29 O11 Na1 115.9(11) . .
C29' O11' Na1' 124(3) . .
C36 O12 Fe1 125.4(5) . .
C36 O13 Gd1 137.6(5) . .
C43 O14 Gd1 108.2(5) . .
C43 O15 Gd1 178.0(5) 3_676 .
C43 O15 Gd1 82.6(4) 3_676 3_676
Gd1 O15 Gd1 99.39(17) . 3_676
C50 O16 Gd1 139.2(5) . .
C50 O17 Gd1 135.9(5) 3_676 .
C7' N1 C8 112.9(9) . .
C7' N1 C7 22.4(8) . .
C8 N1 C7 132.2(10) . .
C7' N1 Fe3 129.8(9) . .
C8 N1 Fe3 117.3(5) . .
C7 N1 Fe3 109.1(10) . .
C20 N2 C21 119.5(7) . .
C20 N2 Fe2 125.7(6) . .
C21 N2 Fe2 114.8(5) . .
N4 N3 N4' 128.2(12) . .
N4 N3 Fe3 107.7(9) . .
N4' N3 Fe3 123.1(9) . .
N5 N4 N3 173.0(19) . .
N5' N4' N3 173.6(18) . .
N7 N6 Fe2 158.9(15) . .
N6 N7 N8 164.0(18) . .
O1 C1 C2 129.7(11) . .
O1 C1 C6 110.3(11) . .
C2 C1 C6 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 C7 121.8 . .
C1 C2 C7 118.2 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 O4 118.0(13) . .
C1 C6 O4 122.0(13) . .
N1 C7 C2 138.0(10) . .
N1 C7 H7 111.0 . .
C2 C7 H7 111.0 . .
O1' C1' C2' 119.7(8) . .
O1' C1' C6' 120.3(8) . .
C2' C1' C6' 120.0 . .
C3' C2' C1' 120.0 . .
C3' C2' C7' 112.0 . .
C1' C2' C7' 128.0 . .
C4' C3' C2' 120.0 . .
C4' C3' H3' 120.0 . .
C2' C3' H3' 120.0 . .
C3' C4' C5' 120.0 . .
C3' C4' H4' 120.0 . .
C5' C4' H4' 120.0 . .
C6' C5' C4' 120.0 . .
C6' C5' H5' 120.0 . .
C4' C5' H5' 120.0 . .
O4' C6' C5' 125.3(9) . .
O4' C6' C1' 114.7(9) . .
C5' C6' C1' 120.0 . .
N1 C7' C2' 118.5(8) . .
N1 C7' H7' 120.8 . .
C2' C7' H7' 120.8 . .
N1 C8 C9 108.5(9) . .
N1 C8 C10 103.1(9) . .
C9 C8 C10 113.3(8) . .
N1 C8 C11 113.1(9) . .
C9 C8 C11 109.1(9) . .
C10 C8 C11 109.9(10) . .
O3 C9 C8 114.9(8) . .
O3 C9 H9A 108.5 . .
C8 C9 H9A 108.5 . .
O3 C9 H9B 108.5 . .
C8 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
O2 C10 C8 111.9(9) . .
O2 C10 H10A 109.2 . .
C8 C10 H10A 109.2 . .
O2 C10 H10B 109.2 . .
C8 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C12 C11 C8 117.2(11) . .
C12 C11 H11A 108.0 . .
C8 C11 H11A 108.0 . .
C12 C11 H11B 108.0 . .
C8 C11 H11B 108.0 . .
H11A C11 H11B 107.2 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O4 C13 H13A 109.5 . .
O4 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O4 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O4' C13' H13D 109.5 . .
O4' C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
O4' C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
O5 C14 C15 122.8(8) . .
O5 C14 C19 118.2(10) . .
C15 C14 C19 118.9(10) . .
C16 C15 C14 117.5(9) . .
C16 C15 C20 118.6(9) . .
C14 C15 C20 123.9(8) . .
C17 C16 C15 123.9(11) . .
C17 C16 H16 118.1 . .
C15 C16 H16 118.1 . .
C18 C17 C16 117.0(12) . .
C18 C17 H17 121.5 . .
C16 C17 H17 121.5 . .
C17 C18 C19 123.4(13) . .
C17 C18 H18 118.3 . .
C19 C18 H18 118.3 . .
C18 C19 C14 119.3(11) . .
C18 C19 O8 124.3(14) . .
C14 C19 O8 114.3(13) . .
C18 C19 O8' 127.9(13) . .
C14 C19 O8' 111.7(11) . .
O8 C19 O8' 24.1(10) . .
N2 C20 C15 127.0(8) . .
N2 C20 H20 116.5 . .
C15 C20 H20 116.5 . .
N2 C21 C22 105.9(6) . .
N2 C21 C23 108.5(6) . .
C22 C21 C23 111.1(6) . .
N2 C21 C24 112.9(6) . .
C22 C21 C24 109.5(6) . .
C23 C21 C24 109.0(6) . .
O6 C22 C21 110.0(6) . .
O6 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
O6 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O7 C23 C21 114.7(6) . .
O7 C23 H23A 108.6 . .
C21 C23 H23A 108.6 . .
O7 C23 H23B 108.6 . .
C21 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
C25 C24 C21 116.1(7) . .
C25 C24 H24A 108.3 . .
C21 C24 H24A 108.3 . .
C25 C24 H24B 108.3 . .
C21 C24 H24B 108.3 . .
H24A C24 H24B 107.4 . .
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 . .
O8 C26 H26G 109.5 . .
O8 C26 H26H 109.5 . .
H26G C26 H26H 109.5 . .
O8 C26 H26I 109.5 . .
H26G C26 H26I 109.5 . .
H26H C26 H26I 109.5 . .
O8' C26' H26D 109.5 . .
O8' C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
O8' C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
O9 C27 H27A 109.5 . .
O9 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O9 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O10 C28 H28A 109.5 . .
O10 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O10 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C31 C30 C35 120.0 . .
C31 C30 C36 120.9(5) . .
C35 C30 C36 119.1(5) . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
O13 C36 O12 125.1(7) . .
O13 C36 C30 119.7(7) . .
O12 C36 C30 115.2(6) . .
C38 C37 C42 119.0(8) . .
C38 C37 C43 120.3(7) . .
C42 C37 C43 120.7(7) . .
C39 C38 C37 121.9(9) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C38 C39 C40 119.1(10) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
C41 C40 C39 120.1(9) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 C42 120.4(9) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C37 C42 C41 119.3(9) . .
C37 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
O14 C43 O15 120.9(7) . 3_676
O14 C43 C37 118.0(7) . .
O15 C43 C37 121.1(7) 3_676 .
C45 C44 C49 117.3(8) . .
C45 C44 C50 121.4(7) . .
C49 C44 C50 121.2(7) . .
C44 C45 C46 122.4(8) . .
C44 C45 H45 118.8 . .
C46 C45 H45 118.8 . .
C47 C46 C45 118.2(9) . .
C47 C46 H46 120.9 . .
C45 C46 H46 120.9 . .
C48 C47 C46 120.3(10) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C49 120.6(9) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
C48 C49 C44 121.1(8) . .
C48 C49 H49 119.5 . .
C44 C49 H49 119.5 . .
O17 C50 O16 125.8(7) 3_676 .
O17 C50 C44 117.9(7) 3_676 .
O16 C50 C44 116.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O15 2.312(5) .
Gd1 O7 2.343(5) .
Gd1 O16 2.348(6) .
Gd1 O17 2.372(5) .
Gd1 O3 2.372(5) .
Gd1 O14 2.375(5) .
Gd1 O13 2.407(5) .
Gd1 O15 2.899(5) 3_676
Gd1 Gd1 3.9917(9) 3_676
Fe1 O3 1.938(6) .
Fe1 O7 1.965(5) .
Fe1 O6 1.993(6) .
Fe1 O12 2.001(5) .
Fe1 O2 2.015(6) .
Fe1 O10 2.101(6) .
Fe2 O5 1.944(7) .
Fe2 N6 1.964(12) .
Fe2 O9 2.008(7) .
Fe2 O6 2.020(5) .
Fe2 N2 2.119(7) .
Fe2 O10 2.123(6) .
Fe3 O1' 1.826(12) .
Fe3 O2 2.006(7) .
Fe3 O9 2.011(8) .
Fe3 N3 2.017(9) .
Fe3 O1 2.106(14) .
Fe3 O10 2.125(6) .
Fe3 N1 2.156(11) .
Na1 O11 2.166(16) .
Na1 O5 2.209(10) .
Na1 O1 2.299(19) .
Na1 O4 2.36(2) .
Na1 O8 2.37(2) .
Na1 O9 2.785(10) .
Na1' O11' 2.26(4) .
Na1' O1' 2.333(19) .
Na1' O4' 2.40(2) .
Na1' O9 2.615(13) .
Na1' O5 2.628(15) .
Na1' O8' 2.67(2) .
O1 C1 1.358(16) .
O1' C1' 1.348(14) .
O2 C10 1.417(13) .
O3 C9 1.414(11) .
O4 C13 1.40(3) .
O4 C6 1.41(2) .
O4' C6' 1.36(2) .
O4' C13' 1.45(3) .
O5 C14 1.347(13) .
O6 C22 1.450(10) .
O7 C23 1.431(9) .
O8 C26 1.40(3) .
O8 C19 1.421(10) .
O8' C19 1.467(10) .
O8' C26' 1.49(2) .
O9 C27 1.438(12) .
O10 C28 1.429(10) .
O11 C29 1.50(2) .
O11' C29' 1.75(7) .
O12 C36 1.283(9) .
O13 C36 1.267(9) .
O14 C43 1.254(9) .
O15 C43 1.275(9) 3_676
O15 Gd1 2.899(5) 3_676
O16 C50 1.267(9) .
O17 C50 1.262(9) 3_676
N1 C7' 1.352(9) .
N1 C8 1.456(16) .
N1 C7 1.528(5) .
N2 C20 1.280(11) .
N2 C21 1.495(10) .
N3 N4 1.343(14) .
N3 N4' 1.404(14) .
N4 N5 1.280(15) .
N4' N5' 1.294(15) .
N6 N7 1.036(14) .
N7 N8 1.257(15) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 C7 1.5501 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C7 H7 0.9300 .
C1' C2' 1.3900 .
C1' C6' 1.3900 .
C2' C3' 1.3900 .
C2' C7' 1.4152 .
C3' C4' 1.3900 .
C3' H3' 0.9300 .
C4' C5' 1.3900 .
C4' H4' 0.9300 .
C5' C6' 1.3900 .
C5' H5' 0.9300 .
C7' H7' 0.9300 .
C8 C9 1.498(13) .
C8 C10 1.502(14) .
C8 C11 1.549(18) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.488(19) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
C14 C15 1.387(15) .
C14 C19 1.401(15) .
C15 C16 1.378(14) .
C15 C20 1.445(12) .
C16 C17 1.358(16) .
C16 H16 0.9300 .
C17 C18 1.337(18) .
C17 H17 0.9300 .
C18 C19 1.351(17) .
C18 H18 0.9300 .
C20 H20 0.9300 .
C21 C22 1.521(11) .
C21 C23 1.534(10) .
C21 C24 1.552(12) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.527(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26G 0.9600 .
C26 H26H 0.9600 .
C26 H26I 0.9600 .
C26' H26D 0.9600 .
C26' H26E 0.9600 .
C26' H26F 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C30 C36 1.475(9) .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 H35 0.9300 .
C37 C38 1.378(12) .
C37 C42 1.399(11) .
C37 C43 1.480(11) .
C38 C39 1.371(13) .
C38 H38 0.9300 .
C39 C40 1.397(15) .
C39 H39 0.9300 .
C40 C41 1.372(15) .
C40 H40 0.9300 .
C41 C42 1.400(13) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 O15 1.275(9) 3_676
C44 C45 1.374(12) .
C44 C49 1.388(12) .
C44 C50 1.496(12) .
C45 C46 1.401(14) .
C45 H45 0.9300 .
C46 C47 1.381(15) .
C46 H46 0.9300 .
C47 C48 1.363(15) .
C47 H47 0.9300 .
C48 C49 1.380(14) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 O17 1.262(9) 3_676
