#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020875.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_7020875
loop_
_publ_author_name
'Liu, Jinying'
'Ma, Chengbing'
'Chen, Hui'
'Hu, Mingqiang'
'Wen, Huimin'
'Cui, Honghua'
'Song, Xiaowei'
'Chen, Changneng'
_publ_section_title
;
 Syntheses, structures and magnetic properties of a family of
 heterometallic [Mn(II)(2)Mn(III)(2)Ln(III)(2)] clusters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2423
_journal_page_last               2430
_journal_paper_doi               10.1039/c2dt32269b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C62 H118 Gd2 Mn4 N2 O28'
_chemical_formula_sum            'C62 H118 Gd2 Mn4 N2 O28'
_chemical_formula_weight         1873.84
_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

The four tert-butyl groups were each disordered into two positions
with occupancies of 57/43,60/40,60/40,60/40, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX.

All the hydrogens were added geometrically. The singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
difference fourier peak was found to be suitable for the definition
of the proton of H2tea- anions, and these four hydrogens were
calculated in the reported formula.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.838(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.518(4)
_cell_length_b                   11.443(2)
_cell_length_c                   22.076(5)
_cell_measurement_reflns_used    1943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.0020
_cell_volume                     4078.4(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31158
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9128
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                6651
_reflns_number_total             9128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32269b.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4078.3(14)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020875
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.779819(12) 0.517938(19) 0.057616(10) 0.03371(9) Uani 1 1 d . . .
Mn1 Mn 0.90288(4) 0.53573(5) -0.03286(3) 0.02813(15) Uani 1 1 d . . .
Mn2 Mn 0.98898(4) 0.52305(6) -0.13123(3) 0.03731(17) Uani 1 1 d . . .
O1 O 0.9312(2) 0.6141(3) 0.13405(16) 0.0521(9) Uani 1 1 d . . .
O2 O 0.8125(2) 0.6865(3) 0.12645(16) 0.0570(9) Uani 1 1 d . . .
O3 O 0.7200(2) 0.3301(3) 0.05073(17) 0.0550(9) Uani 1 1 d . . .
O4 O 0.6042(2) 0.3292(3) 0.0686(2) 0.0807(13) Uani 1 1 d . . .
O5 O 0.79905(18) 0.4742(3) -0.12456(15) 0.0406(8) Uani 1 1 d . . .
O6 O 0.8675(2) 0.4652(3) -0.19144(16) 0.0494(9) Uani 1 1 d . . .
O7 O 1.0250(2) 0.6363(3) -0.18784(17) 0.0642(10) Uani 1 1 d . . .
O8 O 1.1546(2) 0.5770(4) -0.15801(17) 0.0632(10) Uani 1 1 d . . .
O9 O 1.11526(16) 0.5720(2) -0.02795(13) 0.0303(6) Uani 1 1 d . . .
O10 O 0.93644(16) 0.6444(2) -0.08335(13) 0.0351(7) Uani 1 1 d . . .
O11 O 1.02349(15) 0.5765(2) 0.04988(12) 0.0290(6) Uani 1 1 d . . .
O12 O 0.83161(16) 0.6360(2) -0.00998(14) 0.0333(6) Uani 1 1 d . . .
O13 O 0.6979(2) 0.4604(3) -0.05878(16) 0.0467(8) Uani 1 1 d . . .
O14 O 0.6577(2) 0.5358(3) 0.08385(19) 0.0530(9) Uani 1 1 d . . .
N1 N 0.6699(2) 0.6775(3) -0.01354(18) 0.0433(9) Uani 1 1 d . . .
C1 C 0.8894(3) 0.6856(4) 0.1520(2) 0.0455(12) Uani 1 1 d . A .
C2 C 0.9332(3) 0.7778(4) 0.2035(2) 0.0820(16) Uani 1 1 d DU . .
C3 C 0.9528(8) 0.8777(8) 0.1657(5) 0.110(4) Uani 0.495(5) 1 d PDU A 1
H3A H 0.9025 0.9174 0.1396 0.165 Uiso 0.495(5) 1 calc PR A 1
H3B H 0.9780 0.8466 0.1376 0.165 Uiso 0.495(5) 1 calc PR A 1
H3C H 0.9901 0.9316 0.1962 0.165 Uiso 0.495(5) 1 calc PR A 1
C4 C 1.0139(5) 0.7282(11) 0.2540(5) 0.109(4) Uani 0.495(5) 1 d PDU A 1
H4A H 1.0017 0.6622 0.2756 0.164 Uiso 0.495(5) 1 calc PR A 1
H4B H 1.0414 0.7872 0.2860 0.164 Uiso 0.495(5) 1 calc PR A 1
H4C H 1.0491 0.7041 0.2322 0.164 Uiso 0.495(5) 1 calc PR A 1
C5 C 0.8791(6) 0.8235(10) 0.2386(5) 0.092(3) Uani 0.495(5) 1 d PDU A 1
H5A H 0.8738 0.7643 0.2674 0.137 Uiso 0.495(5) 1 calc PR A 1
H5B H 0.8253 0.8433 0.2066 0.137 Uiso 0.495(5) 1 calc PR A 1
H5C H 0.9043 0.8918 0.2636 0.137 Uiso 0.495(5) 1 calc PR A 1
C3' C 0.9039(7) 0.8981(7) 0.1732(6) 0.129(4) Uani 0.505(5) 1 d PDU A 2
H3'A H 0.8900 0.9452 0.2034 0.193 Uiso 0.505(5) 1 calc PR A 2
H3'B H 0.8559 0.8892 0.1331 0.193 Uiso 0.505(5) 1 calc PR A 2
H3'C H 0.9472 0.9353 0.1639 0.193 Uiso 0.505(5) 1 calc PR A 2
C4' C 1.0277(3) 0.7717(11) 0.2294(5) 0.083(3) Uani 0.505(5) 1 d PDU A 2
H4'A H 1.0470 0.7074 0.2595 0.125 Uiso 0.505(5) 1 calc PR A 2
H4'B H 1.0509 0.8432 0.2518 0.125 Uiso 0.505(5) 1 calc PR A 2
H4'C H 1.0447 0.7607 0.1934 0.125 Uiso 0.505(5) 1 calc PR A 2
C5' C 0.9048(7) 0.7571(12) 0.2600(4) 0.106(3) Uani 0.505(5) 1 d PDU A 2
H5'A H 0.9157 0.6775 0.2745 0.159 Uiso 0.505(5) 1 calc PR A 2
H5'B H 0.8465 0.7722 0.2451 0.159 Uiso 0.505(5) 1 calc PR A 2
H5'C H 0.9344 0.8086 0.2958 0.159 Uiso 0.505(5) 1 calc PR A 2
C6 C 0.6586(3) 0.2794(5) 0.0561(3) 0.0564(14) Uani 1 1 d . A .
C7 C 0.6529(3) 0.1476(4) 0.0445(2) 0.0756(15) Uani 1 1 d DU . .
C8 C 0.7337(4) 0.0892(10) 0.0497(5) 0.085(3) Uani 0.495(5) 1 d PDU A 1
H8A H 0.7678 0.0753 0.0950 0.128 Uiso 0.495(5) 1 calc PR A 1
H8B H 0.7625 0.1394 0.0307 0.128 Uiso 0.495(5) 1 calc PR A 1
H8C H 0.7216 0.0162 0.0264 0.128 Uiso 0.495(5) 1 calc PR A 1
C9 C 0.5880(5) 0.1345(10) -0.0256(3) 0.092(3) Uani 0.495(5) 1 d PDU A 1
H9B H 0.5355 0.1150 -0.0241 0.137 Uiso 0.495(5) 1 calc PR A 1
H9C H 0.6047 0.0735 -0.0477 0.137 Uiso 0.495(5) 1 calc PR A 1
H9D H 0.5833 0.2067 -0.0489 0.137 Uiso 0.495(5) 1 calc PR A 1
C10 C 0.6212(7) 0.0900(10) 0.0928(4) 0.086(3) Uani 0.495(5) 1 d PDU A 1
H10A H 0.6548 0.1142 0.1367 0.129 Uiso 0.495(5) 1 calc PR A 1
H10B H 0.6240 0.0065 0.0896 0.129 Uiso 0.495(5) 1 calc PR A 1
H10C H 0.5648 0.1129 0.0824 0.129 Uiso 0.495(5) 1 calc PR A 1
C8' C 0.7336(6) 0.0935(12) 0.0924(5) 0.099(3) Uani 0.505(5) 1 d PDU A 2
H8'A H 0.7380 0.1054 0.1367 0.148 Uiso 0.505(5) 1 calc PR A 2
H8'B H 0.7798 0.1299 0.0867 0.148 Uiso 0.505(5) 1 calc PR A 2
H8'C H 0.7338 0.0113 0.0839 0.148 Uiso 0.505(5) 1 calc PR A 2
C9' C 0.6447(8) 0.1262(12) -0.0262(3) 0.123(4) Uani 0.505(5) 1 d PDU A 2
H9'A H 0.6872 0.1687 -0.0341 0.184 Uiso 0.505(5) 1 calc PR A 2
H9'B H 0.5913 0.1522 -0.0561 0.184 Uiso 0.505(5) 1 calc PR A 2
H9'C H 0.6506 0.0442 -0.0325 0.184 Uiso 0.505(5) 1 calc PR A 2
C10' C 0.5796(7) 0.0920(12) 0.0550(7) 0.101(3) Uani 0.505(5) 1 d PDU A 2
H10D H 0.5896 0.0935 0.1009 0.151 Uiso 0.505(5) 1 calc PR A 2
H10E H 0.5731 0.0126 0.0398 0.151 Uiso 0.505(5) 1 calc PR A 2
H10F H 0.5300 0.1351 0.0308 0.151 Uiso 0.505(5) 1 calc PR A 2
C11 C 0.8041(3) 0.4489(4) -0.1791(2) 0.0424(11) Uani 1 1 d . A .
C12 C 0.7283(3) 0.3907(4) -0.2321(2) 0.0674(14) Uani 1 1 d DU . .
C13 C 0.7509(8) 0.3384(10) -0.2868(5) 0.088(3) Uani 0.495(5) 1 d PDU A 1
H13A H 0.7633 0.2569 -0.2782 0.132 Uiso 0.495(5) 1 calc PR A 1
H13B H 0.7984 0.3782 -0.2882 0.132 Uiso 0.495(5) 1 calc PR A 1
H13C H 0.7051 0.3474 -0.3282 0.132 Uiso 0.495(5) 1 calc PR A 1
C14 C 0.7053(7) 0.2922(7) -0.1953(5) 0.084(3) Uani 0.495(5) 1 d PDU A 1
H14A H 0.7128 0.3186 -0.1521 0.126 Uiso 0.495(5) 1 calc PR A 1
H14B H 0.7402 0.2258 -0.1919 0.126 Uiso 0.495(5) 1 calc PR A 1
H14C H 0.6485 0.2706 -0.2189 0.126 Uiso 0.495(5) 1 calc PR A 1
C15 C 0.6610(6) 0.4848(8) -0.2514(7) 0.068(3) Uani 0.495(5) 1 d PDU A 1
H15A H 0.6381 0.4898 -0.2185 0.102 Uiso 0.495(5) 1 calc PR A 1
H15B H 0.6180 0.4649 -0.2929 0.102 Uiso 0.495(5) 1 calc PR A 1
H15C H 0.6846 0.5588 -0.2551 0.102 Uiso 0.495(5) 1 calc PR A 1
C13' C 0.7307(9) 0.4191(11) -0.2991(4) 0.100(3) Uani 0.505(5) 1 d PDU A 2
H13D H 0.7494 0.4980 -0.2989 0.150 Uiso 0.505(5) 1 calc PR A 2
H13E H 0.6762 0.4106 -0.3327 0.150 Uiso 0.505(5) 1 calc PR A 2
H13F H 0.7681 0.3664 -0.3076 0.150 Uiso 0.505(5) 1 calc PR A 2
C14' C 0.7308(7) 0.2583(4) -0.2224(6) 0.111(3) Uani 0.505(5) 1 d PDU A 2
H14D H 0.7273 0.2406 -0.1810 0.167 Uiso 0.505(5) 1 calc PR A 2
H14E H 0.7818 0.2280 -0.2227 0.167 Uiso 0.505(5) 1 calc PR A 2
H14F H 0.6850 0.2231 -0.2573 0.167 Uiso 0.505(5) 1 calc PR A 2
C15' C 0.6460(5) 0.4389(10) -0.2340(8) 0.082(3) Uani 0.505(5) 1 d PDU A 2
H15D H 0.6400 0.4198 -0.1937 0.123 Uiso 0.505(5) 1 calc PR A 2
H15E H 0.6012 0.4048 -0.2703 0.123 Uiso 0.505(5) 1 calc PR A 2
H15F H 0.6450 0.5222 -0.2392 0.123 Uiso 0.505(5) 1 calc PR A 2
C16 C 1.0922(3) 0.6299(5) -0.1962(2) 0.0535(13) Uani 1 1 d . A .
C17 C 1.0958(3) 0.6880(4) -0.2561(2) 0.0752(15) Uani 1 1 d DU . .
C18 C 1.0220(5) 0.7680(9) -0.2919(5) 0.098(3) Uani 0.495(5) 1 d PDU A 1
H18A H 1.0312 0.8428 -0.2705 0.147 Uiso 0.495(5) 1 calc PR A 1
H18B H 0.9725 0.7337 -0.2909 0.147 Uiso 0.495(5) 1 calc PR A 1
H18C H 1.0161 0.7778 -0.3367 0.147 Uiso 0.495(5) 1 calc PR A 1
C19 C 1.1759(4) 0.7595(10) -0.2328(6) 0.109(3) Uani 0.495(5) 1 d PDU A 1
H19A H 1.1951 0.7719 -0.1862 0.164 Uiso 0.495(5) 1 calc PR A 1
H19B H 1.1656 0.8335 -0.2550 0.164 Uiso 0.495(5) 1 calc PR A 1
H19C H 1.2173 0.7178 -0.2426 0.164 Uiso 0.495(5) 1 calc PR A 1
C20 C 1.0999(8) 0.5915(8) -0.3026(5) 0.116(4) Uani 0.495(5) 1 d PDU A 1
H20A H 1.1530 0.5538 -0.2844 0.174 Uiso 0.495(5) 1 calc PR A 1
H20B H 1.0924 0.6250 -0.3445 0.174 Uiso 0.495(5) 1 calc PR A 1
H20C H 1.0571 0.5352 -0.3083 0.174 Uiso 0.495(5) 1 calc PR A 1
C18' C 1.0772(6) 0.8182(5) -0.2540(5) 0.083(3) Uani 0.505(5) 1 d PDU A 2
H18D H 1.1202 0.8538 -0.2170 0.124 Uiso 0.505(5) 1 calc PR A 2
H18E H 1.0251 0.8276 -0.2498 0.124 Uiso 0.505(5) 1 calc PR A 2
H18F H 1.0748 0.8549 -0.2938 0.124 Uiso 0.505(5) 1 calc PR A 2
C19' C 1.1792(4) 0.6725(9) -0.2622(5) 0.081(3) Uani 0.505(5) 1 d PDU A 2
H19D H 1.2226 0.7018 -0.2233 0.122 Uiso 0.505(5) 1 calc PR A 2
H19E H 1.1789 0.7149 -0.2998 0.122 Uiso 0.505(5) 1 calc PR A 2
H19F H 1.1884 0.5911 -0.2674 0.122 Uiso 0.505(5) 1 calc PR A 2
C20' C 1.0274(5) 0.6312(9) -0.3151(4) 0.095(3) Uani 0.505(5) 1 d PDU A 2
H20D H 0.9834 0.6056 -0.3025 0.142 Uiso 0.505(5) 1 calc PR A 2
H20E H 1.0496 0.5653 -0.3296 0.142 Uiso 0.505(5) 1 calc PR A 2
H20F H 1.0061 0.6870 -0.3501 0.142 Uiso 0.505(5) 1 calc PR A 2
C21 C 0.9742(3) 0.7534(4) -0.0615(2) 0.0405(11) Uani 1 1 d . . .
H21A H 0.9349 0.8027 -0.0523 0.049 Uiso 1 1 calc R . .
H21B H 0.9847 0.7895 -0.0972 0.049 Uiso 1 1 calc R . .
C22 C 1.1262(3) 0.6945(3) -0.0139(2) 0.0380(10) Uani 1 1 d . . .
H22A H 1.1323 0.7336 -0.0508 0.046 Uiso 1 1 calc R . .
H22B H 1.1773 0.7057 0.0242 0.046 Uiso 1 1 calc R . .
C23 C 1.0554(2) 0.7534(4) -0.0006(2) 0.0361(10) Uani 1 1 d . . .
C24 C 1.0827(3) 0.8818(4) 0.0176(3) 0.0544(13) Uani 1 1 d . . .
H24A H 1.0405 0.9229 0.0268 0.082 Uiso 1 1 calc R . .
H24B H 1.0909 0.9189 -0.0184 0.082 Uiso 1 1 calc R . .
H24C H 1.1335 0.8834 0.0558 0.082 Uiso 1 1 calc R . .
C25 C 1.0435(3) 0.6987(4) 0.0579(2) 0.0382(10) Uani 1 1 d . . .
H25A H 1.0940 0.7090 0.0967 0.046 Uiso 1 1 calc R . .
H25B H 0.9996 0.7399 0.0653 0.046 Uiso 1 1 calc R . .
C26 C 0.7214(3) 0.7706(4) -0.0247(3) 0.0511(13) Uani 1 1 d . . .
H26A H 0.7526 0.8095 0.0166 0.061 Uiso 1 1 calc R . .
H26B H 0.6859 0.8282 -0.0547 0.061 Uiso 1 1 calc R . .
C27 C 0.7810(3) 0.7205(4) -0.0531(2) 0.0465(12) Uani 1 1 d . . .
H27A H 0.7500 0.6852 -0.0956 0.056 Uiso 1 1 calc R . .
H27B H 0.8150 0.7826 -0.0593 0.056 Uiso 1 1 calc R . .
C28 C 0.6099(3) 0.6309(5) -0.0757(2) 0.0574(14) Uani 1 1 d . . .
H28A H 0.6210 0.6643 -0.1118 0.069 Uiso 1 1 calc R . .
H28B H 0.5546 0.6545 -0.0807 0.069 Uiso 1 1 calc R . .
C29 C 0.6129(3) 0.4980(5) -0.0794(3) 0.0557(15) Uani 1 1 d . . .
H29A H 0.5882 0.4635 -0.0512 0.067 Uiso 1 1 calc R . .
H29B H 0.5816 0.4725 -0.1242 0.067 Uiso 1 1 calc R . .
C30 C 0.6289(3) 0.7213(4) 0.0300(2) 0.0484(12) Uani 1 1 d . . .
H30A H 0.6689 0.7632 0.0669 0.058 Uiso 1 1 calc R . .
H30B H 0.5850 0.7753 0.0057 0.058 Uiso 1 1 calc R . .
C31 C 0.5939(3) 0.6236(5) 0.0546(3) 0.0524(13) Uani 1 1 d . . .
H31A H 0.5740 0.6521 0.0872 0.063 Uiso 1 1 calc R . .
H31B H 0.5476 0.5895 0.0187 0.063 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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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
O8 Gd1 O3 71.37(13) 3_765 .
O8 Gd1 O2 82.14(13) 3_765 .
O3 Gd1 O2 139.96(12) . .
O8 Gd1 O9 85.02(11) 3_765 3_765
O3 Gd1 O9 87.70(10) . 3_765
O2 Gd1 O9 119.95(10) . 3_765
O8 Gd1 O14 88.10(12) 3_765 .
O3 Gd1 O14 71.57(11) . .
O2 Gd1 O14 78.24(12) . .
O9 Gd1 O14 159.27(10) 3_765 .
O8 Gd1 O12 132.71(11) 3_765 .
O3 Gd1 O12 136.45(10) . .
O2 Gd1 O12 83.52(11) . .
O9 Gd1 O12 64.24(9) 3_765 .
O14 Gd1 O12 132.12(10) . .
O8 Gd1 O13 136.85(13) 3_765 .
O3 Gd1 O13 68.38(12) . .
O2 Gd1 O13 140.31(12) . .
O9 Gd1 O13 78.56(10) 3_765 .
O14 Gd1 O13 93.44(12) . .
O12 Gd1 O13 73.60(11) . .
O8 Gd1 N1 148.50(12) 3_765 .
O3 Gd1 N1 112.42(12) . .
O2 Gd1 N1 76.26(12) . .
O9 Gd1 N1 125.68(10) 3_765 .
O14 Gd1 N1 65.36(11) . .
O12 Gd1 N1 67.43(10) . .
O13 Gd1 N1 65.21(11) . .
O8 Gd1 O1 66.61(12) 3_765 .
O3 Gd1 O1 134.17(11) . .
O2 Gd1 O1 49.56(10) . .
O9 Gd1 O1 71.54(9) 3_765 .
O14 Gd1 O1 123.09(11) . .
O12 Gd1 O1 69.83(9) . .
O13 Gd1 O1 140.04(10) . .
N1 Gd1 O1 112.87(11) . .
O8 Gd1 C1 71.59(14) 3_765 .
O3 Gd1 C1 142.15(13) . .
O2 Gd1 C1 24.31(11) . .
O9 Gd1 C1 96.60(11) 3_765 .
O14 Gd1 C1 99.74(12) . .
O12 Gd1 C1 77.05(11) . .
O13 Gd1 C1 149.34(13) . .
N1 Gd1 C1 95.43(13) . .
O1 Gd1 C1 25.34(10) . .
O8 Gd1 Mn1 112.84(9) 3_765 .
O3 Gd1 Mn1 111.99(8) . .
O2 Gd1 Mn1 105.69(8) . .
O9 Gd1 Mn1 32.62(6) 3_765 .
O14 Gd1 Mn1 158.95(9) . .
O12 Gd1 Mn1 31.94(6) . .
O13 Gd1 Mn1 70.12(8) . .
N1 Gd1 Mn1 95.09(8) . .
O1 Gd1 Mn1 70.38(6) . .
C1 Gd1 Mn1 89.40(9) . .
O12 Mn1 O10 98.31(12) . .
O12 Mn1 O9 84.20(11) . 3_765
O10 Mn1 O9 171.77(12) . 3_765
O12 Mn1 O11 174.86(12) . 3_765
O10 Mn1 O11 86.57(12) . 3_765
O9 Mn1 O11 90.75(11) 3_765 3_765
O12 Mn1 O11 99.57(11) . .
O10 Mn1 O11 86.21(11) . .
O9 Mn1 O11 85.64(11) 3_765 .
O11 Mn1 O11 79.04(11) 3_765 .
O12 Mn1 O5 92.46(12) . .
O10 Mn1 O5 90.17(12) . .
O9 Mn1 O5 97.58(12) 3_765 .
O11 Mn1 O5 89.14(11) 3_765 .
O11 Mn1 O5 167.81(10) . .
O12 Mn1 Mn2 139.83(9) . .
O10 Mn1 Mn2 43.57(8) . .
O9 Mn1 Mn2 135.47(8) 3_765 .
O11 Mn1 Mn2 45.30(8) 3_765 .
O11 Mn1 Mn2 91.13(7) . .
O5 Mn1 Mn2 78.30(8) . .
O12 Mn1 Gd1 42.59(8) . .
O10 Mn1 Gd1 140.89(8) . .
O9 Mn1 Gd1 42.07(7) 3_765 .
O11 Mn1 Gd1 132.50(8) 3_765 .
O11 Mn1 Gd1 98.22(7) . .
O5 Mn1 Gd1 91.93(8) . .
Mn2 Mn1 Gd1 169.75(3) . .
O7 Mn2 O1 94.97(14) . 3_765
O7 Mn2 O6 106.49(14) . .
O1 Mn2 O6 105.21(13) 3_765 .
O7 Mn2 O10 100.48(13) . .
O1 Mn2 O10 154.64(12) 3_765 .
O6 Mn2 O10 89.60(12) . .
O7 Mn2 O11 165.32(13) . 3_765
O1 Mn2 O11 85.22(11) 3_765 3_765
O6 Mn2 O11 87.53(11) . 3_765
O10 Mn2 O11 74.79(10) . 3_765
O7 Mn2 Mn1 138.08(11) . .
O1 Mn2 Mn1 124.26(9) 3_765 .
O6 Mn2 Mn1 79.12(9) . .
O10 Mn2 Mn1 37.61(7) . .
O11 Mn2 Mn1 39.05(7) 3_765 .
C1 O1 Mn2 163.8(3) . 3_765
C1 O1 Gd1 85.0(3) . .
Mn2 O1 Gd1 100.08(13) 3_765 .
C1 O2 Gd1 103.5(3) . .
C6 O3 Gd1 141.2(3) . .
C11 O5 Mn1 126.4(3) . .
C11 O6 Mn2 131.6(3) . .
C16 O7 Mn2 125.0(3) . .
C16 O8 Gd1 147.9(3) . 3_765
C22 O9 Mn1 121.1(2) . 3_765
C22 O9 Gd1 115.2(2) . 3_765
Mn1 O9 Gd1 105.32(11) 3_765 3_765
C21 O10 Mn1 126.0(3) . .
C21 O10 Mn2 120.4(2) . .
Mn1 O10 Mn2 98.82(12) . .
C25 O11 Mn1 121.0(2) . 3_765
C25 O11 Mn2 119.9(2) . 3_765
Mn1 O11 Mn2 95.64(11) 3_765 3_765
C25 O11 Mn1 114.3(2) . .
Mn1 O11 Mn1 100.96(11) 3_765 .
Mn2 O11 Mn1 101.31(10) 3_765 .
C27 O12 Mn1 122.8(2) . .
C27 O12 Gd1 120.7(2) . .
Mn1 O12 Gd1 105.47(12) . .
C29 O13 Gd1 110.9(3) . .
C31 O14 Gd1 123.2(3) . .
C28 N1 C30 112.1(4) . .
C28 N1 C26 111.6(4) . .
C30 N1 C26 110.0(4) . .
C28 N1 Gd1 113.1(3) . .
C30 N1 Gd1 105.5(3) . .
C26 N1 Gd1 104.0(2) . .
O1 C1 O2 121.5(4) . .
O1 C1 C2 119.9(4) . .
O2 C1 C2 118.5(4) . .
O1 C1 Gd1 69.6(3) . .
O2 C1 Gd1 52.2(2) . .
C2 C1 Gd1 170.2(3) . .
C3' C2 C5 75.2(5) . .
C3' C2 C4 135.3(7) . .
C5 C2 C4 109.68(11) . .
C3' C2 C1 108.1(6) . .
C5 C2 C1 112.5(5) . .
C4 C2 C1 110.0(6) . .
C3' C2 C5' 109.62(10) . .
C5 C2 C5' 34.8(5) . .
C4 C2 C5' 81.3(5) . .
C1 C2 C5' 105.8(6) . .
C3' C2 C4' 109.62(10) . .
C5 C2 C4' 128.3(7) . .
C4 C2 C4' 31.8(5) . .
C1 C2 C4' 114.0(5) . .
C5' C2 C4' 109.59(10) . .
C3' C2 C3 36.7(5) . .
C5 C2 C3 109.52(10) . .
C4 C2 C3 109.59(11) . .
C1 C2 C3 105.4(6) . .
C5' C2 C3 140.6(6) . .
C4' C2 C3 78.4(5) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C3' H3'A 109.5 . .
C2 C3' H3'B 109.5 . .
H3'A C3' H3'B 109.5 . .
C2 C3' H3'C 109.5 . .
H3'A C3' H3'C 109.5 . .
H3'B C3' H3'C 109.5 . .
C2 C4' H4'A 109.5 . .
C2 C4' H4'B 109.5 . .
H4'A C4' H4'B 109.5 . .
C2 C4' H4'C 109.5 . .
H4'A C4' H4'C 109.5 . .
H4'B C4' H4'C 109.5 . .
C2 C5' H5'A 109.5 . .
C2 C5' H5'B 109.5 . .
H5'A C5' H5'B 109.5 . .
C2 C5' H5'C 109.5 . .
H5'A C5' H5'C 109.5 . .
H5'B C5' H5'C 109.5 . .
O4 C6 O3 124.6(5) . .
O4 C6 C7 119.3(5) . .
O3 C6 C7 116.1(5) . .
C10' C7 C9 77.0(5) . .
C10' C7 C8 127.9(8) . .
C9 C7 C8 109.57(10) . .
C10' C7 C8' 109.4(9) . .
C9 C7 C8' 141.6(6) . .
C8 C7 C8' 36.0(5) . .
C10' C7 C6 113.0(7) . .
C9 C7 C6 104.0(6) . .
C8 C7 C6 114.9(5) . .
C8' C7 C6 107.5(6) . .
C10' C7 C10 33.0(5) . .
C9 C7 C10 109.54(11) . .
C8 C7 C10 109.61(10) . .
C8' C7 C10 80.3(7) . .
C6 C7 C10 109.1(6) . .
C10' C7 C9' 109.66(10) . .
C9 C7 C9' 38.2(4) . .
C8 C7 C9' 73.9(5) . .
C8' C7 C9' 109.59(9) . .
C6 C7 C9' 107.7(6) . .
C10 C7 C9' 136.6(7) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C9 H9D 109.5 . .
H9B C9 H9D 109.5 . .
H9C C9 H9D 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C8' H8'A 109.5 . .
C7 C8' H8'B 109.5 . .
H8'A C8' H8'B 109.5 . .
C7 C8' H8'C 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
C7 C9' H9'A 109.5 . .
C7 C9' H9'B 109.5 . .
H9'A C9' H9'B 109.5 . .
C7 C9' H9'C 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 109.5 . .
C7 C10' H10D 109.5 . .
C7 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C7 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
O5 C11 O6 124.3(4) . .
O5 C11 C12 117.4(4) . .
O6 C11 C12 118.3(4) . .
C14' C12 C13 73.8(5) . .
C14' C12 C15' 109.66(9) . .
C13 C12 C15' 130.4(9) . .
C14' C12 C11 110.7(5) . .
C13 C12 C11 110.9(6) . .
C15' C12 C11 113.1(6) . .
C14' C12 C15 135.6(6) . .
C13 C12 C15 117.5(8) . .
C15' C12 C15 28.7(5) . .
C11 C12 C15 104.6(6) . .
C14' C12 C14 36.4(4) . .
C13 C12 C14 109.41(10) . .
C15' C12 C14 80.8(5) . .
C11 C12 C14 104.0(5) . .
C15 C12 C14 109.45(9) . .
C14' C12 C13' 109.60(10) . .
C13 C12 C13' 37.6(5) . .
C15' C12 C13' 106.1(8) . .
C11 C12 C13' 107.6(6) . .
C15 C12 C13' 83.6(7) . .
C14 C12 C13' 141.2(6) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C13' H13D 109.5 . .
C12 C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
C12 C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
C12 C14' H14D 109.5 . .
C12 C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
C12 C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C12 C15' H15D 109.5 . .
C12 C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C12 C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
O8 C16 O7 123.5(5) . .
O8 C16 C17 119.0(4) . .
O7 C16 C17 117.5(4) . .
C19' C17 C16 113.2(4) . .
C19' C17 C18' 109.69(10) . .
C16 C17 C18' 108.8(5) . .
C19' C17 C18 131.9(6) . .
C16 C17 C18 113.8(5) . .
C18' C17 C18 44.4(4) . .
C19' C17 C20 63.9(4) . .
C16 C17 C20 107.5(6) . .
C18' C17 C20 142.1(6) . .
C18 C17 C20 109.64(10) . .
C19' C17 C19 46.3(5) . .
C16 C17 C19 106.6(5) . .
C18' C17 C19 69.3(4) . .
C18 C17 C19 109.53(11) . .
C20 C17 C19 109.54(10) . .
C19' C17 C20' 109.55(10) . .
C16 C17 C20' 105.9(5) . .
C18' C17 C20' 109.54(10) . .
C18 C17 C20' 65.8(4) . .
C20 C17 C20' 49.3(4) . .
C19 C17 C20' 145.7(6) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C18' H18D 109.5 . .
C17 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C17 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C17 C19' H19D 109.5 . .
C17 C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C17 C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
C17 C20' H20D 109.5 . .
C17 C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C17 C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
O10 C21 C23 117.0(3) . .
O10 C21 H21A 108.0 . .
C23 C21 H21A 108.0 . .
O10 C21 H21B 108.0 . .
C23 C21 H21B 108.0 . .
H21A C21 H21B 107.3 . .
O9 C22 C23 114.9(3) . .
O9 C22 H22A 108.5 . .
C23 C22 H22A 108.5 . .
O9 C22 H22B 108.5 . .
C23 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
C21 C23 C25 111.0(3) . .
C21 C23 C22 112.1(4) . .
C25 C23 C22 111.6(3) . .
C21 C23 C24 108.4(4) . .
C25 C23 C24 107.4(4) . .
C22 C23 C24 106.0(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O11 C25 C23 113.8(3) . .
O11 C25 H25A 108.8 . .
C23 C25 H25A 108.8 . .
O11 C25 H25B 108.8 . .
C23 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
N1 C26 C27 110.9(4) . .
N1 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
N1 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
O12 C27 C26 109.4(4) . .
O12 C27 H27A 109.8 . .
C26 C27 H27A 109.8 . .
O12 C27 H27B 109.8 . .
C26 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
N1 C28 C29 112.7(4) . .
N1 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
N1 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
O13 C29 C28 109.5(4) . .
O13 C29 H29A 109.8 . .
C28 C29 H29A 109.8 . .
O13 C29 H29B 109.8 . .
C28 C29 H29B 109.8 . .
H29A C29 H29B 108.2 . .
C31 C30 N1 110.8(4) . .
C31 C30 H30A 109.5 . .
N1 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
N1 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
O14 C31 C30 109.3(4) . .
O14 C31 H31A 109.8 . .
C30 C31 H31A 109.8 . .
O14 C31 H31B 109.8 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.332(4) 3_765
Gd1 O3 2.369(3) .
Gd1 O2 2.384(3) .
Gd1 O9 2.408(2) 3_765
Gd1 O14 2.433(3) .
Gd1 O12 2.435(3) .
Gd1 O13 2.497(3) .
Gd1 N1 2.676(4) .
Gd1 O1 2.760(3) .
Gd1 C1 2.933(5) .
Gd1 Mn1 3.4671(8) .
Mn1 O12 1.903(3) .
Mn1 O10 1.909(3) .
Mn1 O9 1.938(3) 3_765
Mn1 O11 1.957(3) 3_765
Mn1 O11 2.241(3) .
Mn1 O5 2.246(3) .
Mn1 Mn2 3.0911(10) .
Mn2 O7 2.062(3) .
Mn2 O1 2.120(3) 3_765
Mn2 O6 2.130(3) .
Mn2 O10 2.156(3) .
Mn2 O11 2.208(3) 3_765
O1 C1 1.260(5) .
O1 Mn2 2.120(3) 3_765
O2 C1 1.242(5) .
O3 C6 1.267(6) .
O4 C6 1.230(6) .
O5 C11 1.275(5) .
O6 C11 1.255(5) .
O7 C16 1.262(5) .
O8 C16 1.247(6) .
O8 Gd1 2.332(4) 3_765
O9 C22 1.432(5) .
O9 Mn1 1.938(3) 3_765
O9 Gd1 2.409(2) 3_765
O10 C21 1.407(5) .
O11 C25 1.436(5) .
O11 Mn1 1.957(3) 3_765
O11 Mn2 2.208(3) 3_765
O12 C27 1.404(5) .
O13 C29 1.444(6) .
O14 C31 1.454(6) .
N1 C28 1.467(6) .
N1 C30 1.493(5) .
N1 C26 1.477(6) .
C1 C2 1.522(6) .
C2 C3' 1.5296(11) .
C2 C5 1.5296(11) .
C2 C4 1.5291(11) .
C2 C5' 1.5297(11) .
C2 C4' 1.5297(11) .
C2 C3 1.5307(11) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C3' H3'A 0.9600 .
C3' H3'B 0.9600 .
C3' H3'C 0.9600 .
C4' H4'A 0.9600 .
C4' H4'B 0.9600 .
C4' H4'C 0.9600 .
C5' H5'A 0.9600 .
C5' H5'B 0.9600 .
C5' H5'C 0.9600 .
C6 C7 1.526(7) .
C7 C10' 1.5294(11) .
C7 C9 1.5303(11) .
C7 C8 1.5296(11) .
C7 C8' 1.5300(11) .
C7 C10 1.5300(11) .
C7 C9' 1.5296(11) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C9 H9D 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C8' H8'A 0.9600 .
C8' H8'B 0.9600 .
C8' H8'C 0.9600 .
C9' H9'A 0.9600 .
C9' H9'B 0.9600 .
C9' H9'C 0.9600 .
C10' H10D 0.9600 .
C10' H10E 0.9600 .
C10' H10F 0.9600 .
C11 C12 1.539(6) .
C12 C14' 1.5291(11) .
C12 C13 1.5304(11) .
C12 C15' 1.5293(11) .
C12 C15 1.5304(11) .
C12 C14 1.5316(11) .
C12 C13' 1.5303(11) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C15' H15D 0.9600 .
C15' H15E 0.9600 .
C15' H15F 0.9600 .
C16 C17 1.503(6) .
C17 C19' 1.5293(11) .
C17 C18' 1.5294(11) .
C17 C18 1.5296(11) .
C17 C20 1.5295(11) .
C17 C19 1.5307(11) .
C17 C20' 1.5309(11) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
C19' H19D 0.9600 .
C19' H19E 0.9600 .
C19' H19F 0.9600 .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21 C23 1.530(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.536(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C25 1.520(6) .
C23 C24 1.550(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.525(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.524(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.476(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
