#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180335 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200413.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_7200413
loop_
_publ_author_name
'Volkringer, Christophe'
'Loiseau, Thierry'
'Marrot, Jérôme'
'Férey, Gérard'
_publ_section_title
;
 A MOF-type magnesium benzene-1,3,5-tribenzoate with two-fold
 interpenetrated ReO3 nets
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              58
_journal_paper_doi               10.1039/b814943g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C40 H28 Mg2 O13'
_chemical_formula_weight         765.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   38.3092(6)
_cell_length_b                   38.3092(6)
_cell_length_c                   47.3977(13)
_cell_measurement_reflns_used    8863
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      2.23
_cell_volume                     60241(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.2119
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            355660
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             14256
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         23588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0647
_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)+(0.0831P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                11445
_reflns_number_total             23588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814943g.txt
_cod_data_source_block           MIL123
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7200413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mg1 Mg 0.10665(3) 0.39275(3) 0.37931(2) 0.0288(3) Uani 1 1 d . . .
Mg2 Mg 0.08559(3) 0.31956(4) 0.32606(2) 0.0339(3) Uani 1 1 d . . .
Mg3 Mg -0.06510(3) 0.21730(3) 0.23079(2) 0.0292(3) Uani 1 1 d . . .
Mg4 Mg 0.20109(3) 0.37166(4) -0.11152(2) 0.0344(3) Uani 1 1 d . . .
O1 O 0.08096(8) 0.40350(8) 0.34572(5) 0.0485(7) Uani 1 1 d . . .
O2 O 0.07268(8) 0.36118(8) 0.31050(5) 0.0475(7) Uani 1 1 d . . .
O3 O 0.04587(7) 0.30120(7) 0.35801(5) 0.0464(7) Uani 1 1 d . . .
O4 O 0.05202(8) 0.34504(8) 0.39096(5) 0.0498(7) Uani 1 1 d . . .
O5 O -0.00957(10) 0.47895(8) 0.06579(5) 0.0671(9) Uani 1 1 d . . .
O6 O -0.04780(8) 0.41564(8) 0.08091(5) 0.0480(7) Uani 1 1 d . . .
O7 O 0.15928(8) 0.44463(7) 0.37041(5) 0.0477(7) Uani 1 1 d . . .
O8 O 0.19602(8) 0.42885(8) 0.34321(7) 0.0681(9) Uani 1 1 d . . .
O9 O -0.12216(8) 0.11487(8) 0.23157(6) 0.0502(7) Uani 1 1 d . . .
O10 O -0.06112(8) 0.16759(8) 0.23978(5) 0.0491(7) Uani 1 1 d . . .
O11 O 0.12243(8) 0.35974(8) -0.06607(5) 0.0497(7) Uani 1 1 d . . .
O12 O 0.17146(8) 0.34629(8) -0.07564(5) 0.0480(7) Uani 1 1 d . . .
O13 O -0.07243(8) 0.19803(10) 0.16114(5) 0.0690(9) Uani 1 1 d . . .
O14 O -0.02935(7) 0.22656(8) 0.19625(5) 0.0456(7) Uani 1 1 d . . .
O15 O 0.29176(8) 0.20845(9) 0.13500(6) 0.0643(9) Uani 1 1 d . . .
O16 O 0.33030(7) 0.26493(8) 0.11099(5) 0.0449(7) Uani 1 1 d . . .
O17 O 0.09447(8) 0.42998(8) 0.40499(5) 0.0500(7) Uani 1 1 d . . .
O18 O 0.04385(9) 0.45857(8) 0.42246(6) 0.0626(8) Uani 1 1 d . . .
O19 O 0.13008(6) 0.36094(6) 0.35356(4) 0.0308(6) Uani 1 1 d . . .
O20 O 0.12223(9) 0.33520(9) 0.29069(6) 0.0671(9) Uani 1 1 d . . .
O21 O 0.09526(8) 0.27299(8) 0.33840(6) 0.0544(7) Uani 1 1 d . . .
O22 O 0.03613(8) 0.27442(9) 0.30139(5) 0.0614(8) Uani 1 1 d . . .
O23 O -0.01143(7) 0.25585(8) 0.25303(5) 0.0481(7) Uani 1 1 d . . .
O24 O -0.11823(6) 0.18569(6) 0.20368(4) 0.0319(6) Uani 1 1 d . . .
O25 O 0.18800(8) 0.31325(8) -0.12137(5) 0.0553(8) Uani 1 1 d . . .
O26 O 0.23650(8) 0.39706(9) -0.14735(5) 0.0650(9) Uani 1 1 d . . .
C1 C 0.07238(12) 0.39137(12) 0.32068(8) 0.0433(10) Uani 1 1 d . . .
C2 C 0.06100(12) 0.41528(12) 0.30128(7) 0.0428(10) Uani 1 1 d . . .
C3 C 0.05348(14) 0.44405(13) 0.31198(8) 0.0577(12) Uani 1 1 d . . .
H3 H 0.0549 0.4483 0.3314 0.069 Uiso 1 1 calc R . .
C4 C 0.04377(15) 0.46696(13) 0.29453(8) 0.0665(14) Uani 1 1 d . . .
H4 H 0.0366 0.4847 0.3024 0.080 Uiso 1 1 calc R . .
C5 C 0.04462(13) 0.46368(12) 0.26499(7) 0.0477(11) Uani 1 1 d . . .
C6 C 0.05080(14) 0.43335(12) 0.25467(8) 0.0599(13) Uani 1 1 d . . .
H6 H 0.0497 0.4290 0.2353 0.072 Uiso 1 1 calc R . .
C7 C 0.05856(14) 0.40947(13) 0.27238(8) 0.0603(13) Uani 1 1 d . . .
H7 H 0.0622 0.3891 0.2648 0.072 Uiso 1 1 calc R . .
C8 C 0.03596(13) 0.48952(12) 0.24641(7) 0.0498(11) Uani 1 1 d . . .
C9 C 0.04086(13) 0.52601(11) 0.25643(8) 0.0511(11) Uani 1 1 d . . .
H9 H 0.0494 0.5338 0.2749 0.061 Uiso 1 1 calc R . .
C10 C 0.03318(13) 0.55115(11) 0.23923(7) 0.0461(11) Uani 1 1 d . . .
C11 C 0.02068(13) 0.53939(12) 0.21178(8) 0.0499(11) Uani 1 1 d . . .
H11 H 0.0155 0.5559 0.2002 0.060 Uiso 1 1 calc R . .
C12 C 0.01578(13) 0.50359(11) 0.20118(7) 0.0473(11) Uani 1 1 d . . .
C13 C 0.02370(12) 0.47883(11) 0.21868(7) 0.0479(11) Uani 1 1 d . . .
H13 H 0.0207 0.4548 0.2116 0.057 Uiso 1 1 calc R . .
C14 C 0.03847(12) 0.58957(11) 0.25145(8) 0.0430(10) Uani 1 1 d . . .
C15 C -0.05762(12) 0.21046(13) 0.39337(8) 0.0595(13) Uani 1 1 d . . .
H15 H -0.0684 0.1843 0.3865 0.071 Uiso 1 1 calc R . .
C16 C -0.02292(12) 0.24054(12) 0.38152(8) 0.0531(11) Uani 1 1 d . . .
H16 H -0.0110 0.2348 0.3665 0.064 Uiso 1 1 calc R . .
C17 C -0.00567(11) 0.27922(11) 0.39188(8) 0.0408(10) Uani 1 1 d . . .
C18 C -0.02435(11) 0.28729(12) 0.41350(8) 0.0501(11) Uani 1 1 d . . .
H18 H -0.0130 0.3134 0.4205 0.060 Uiso 1 1 calc R . .
C19 C -0.05982(12) 0.25716(12) 0.42498(8) 0.0565(12) Uani 1 1 d . . .
H19 H -0.0723 0.2633 0.4394 0.068 Uiso 1 1 calc R . .
C20 C 0.03353(11) 0.31114(13) 0.37936(8) 0.0418(10) Uani 1 1 d . . .
C21 C 0.00311(13) 0.49116(12) 0.17159(8) 0.0498(11) Uani 1 1 d . . .
C22 C 0.01515(15) 0.51887(13) 0.15007(8) 0.0683(14) Uani 1 1 d . . .
H22 H 0.0303 0.5462 0.1542 0.082 Uiso 1 1 calc R . .
C23 C 0.00496(14) 0.50660(12) 0.12185(8) 0.0639(14) Uani 1 1 d . . .
H23 H 0.0136 0.5258 0.1076 0.077 Uiso 1 1 calc R . .
C24 C -0.01743(12) 0.46674(11) 0.11529(7) 0.0444(10) Uani 1 1 d . . .
C25 C -0.03060(13) 0.43885(12) 0.13702(8) 0.0556(12) Uani 1 1 d . . .
H25 H -0.0462 0.4116 0.1327 0.067 Uiso 1 1 calc R . .
C26 C -0.02129(14) 0.45016(13) 0.16474(8) 0.0618(13) Uani 1 1 d . . .
H26 H -0.0311 0.4308 0.1789 0.074 Uiso 1 1 calc R . .
C27 C -0.02621(13) 0.45257(13) 0.08524(7) 0.0440(10) Uani 1 1 d . . .
C28 C 0.19041(12) 0.45452(11) 0.35632(9) 0.0434(10) Uani 1 1 d . . .
C29 C 0.22070(11) 0.49803(11) 0.35411(8) 0.0440(10) Uani 1 1 d . . .
C30 C 0.21376(12) 0.52701(12) 0.36528(9) 0.0571(12) Uani 1 1 d . . .
H30 H 0.1899 0.5189 0.3751 0.068 Uiso 1 1 calc R . .
C31 C 0.24038(12) 0.56729(12) 0.36267(9) 0.0589(12) Uani 1 1 d . . .
H31 H 0.2340 0.5858 0.3703 0.071 Uiso 1 1 calc R . .
C32 C 0.27683(12) 0.58109(11) 0.34882(9) 0.0480(11) Uani 1 1 d . . .
C33 C 0.28461(13) 0.55272(12) 0.33688(10) 0.0676(14) Uani 1 1 d . . .
H33 H 0.3084 0.5613 0.3269 0.081 Uiso 1 1 calc R . .
C34 C 0.25757(12) 0.51173(12) 0.33957(10) 0.0673(14) Uani 1 1 d . . .
H34 H 0.2637 0.4932 0.3318 0.081 Uiso 1 1 calc R . .
C35 C 0.30575(11) 0.62504(12) 0.34710(10) 0.0545(12) Uani 1 1 d . . .
C36 C 0.34698(12) 0.63946(11) 0.34690(9) 0.0558(12) Uani 1 1 d . . .
H36 H 0.3562 0.6212 0.3466 0.067 Uiso 1 1 calc R . .
C37 C -0.08511(13) 0.13050(12) 0.23715(8) 0.0427(10) Uani 1 1 d . . .
C38 C -0.06738(12) 0.10350(11) 0.24038(8) 0.0432(10) Uani 1 1 d . . .
C39 C -0.09056(12) 0.06291(12) 0.23213(9) 0.0591(12) Uani 1 1 d . . .
H39 H -0.1170 0.0527 0.2260 0.071 Uiso 1 1 calc R . .
C40 C -0.07377(13) 0.03834(12) 0.23318(10) 0.0654(14) Uani 1 1 d . . .
H40 H -0.0887 0.0121 0.2265 0.078 Uiso 1 1 calc R . .
C41 C -0.03496(11) 0.05164(11) 0.24396(9) 0.0485(11) Uani 1 1 d . . .
C42 C -0.01368(12) 0.09166(12) 0.25283(10) 0.0583(12) Uani 1 1 d . . .
H42 H 0.0121 0.1018 0.2602 0.070 Uiso 1 1 calc R . .
C43 C -0.03002(12) 0.11662(12) 0.25094(9) 0.0558(12) Uani 1 1 d . . .
H43 H -0.0149 0.1432 0.2571 0.067 Uiso 1 1 calc R . .
C44 C -0.01686(12) 0.02503(12) 0.24484(9) 0.0514(11) Uani 1 1 d . . .
C45 C 0.02470(11) 0.04132(11) 0.24490(9) 0.0515(11) Uani 1 1 d . . .
H45 H 0.0414 0.0692 0.2450 0.062 Uiso 1 1 calc R . .
C46 C 0.14464(12) 0.34613(11) -0.05962(8) 0.0398(10) Uani 1 1 d . . .
C47 C 0.14028(11) 0.32809(12) -0.03082(7) 0.0410(10) Uani 1 1 d . . .
C48 C 0.11712(13) 0.33071(13) -0.01054(8) 0.0577(12) Uani 1 1 d . . .
H48 H 0.1032 0.3443 -0.0144 0.069 Uiso 1 1 calc R . .
C49 C 0.11332(13) 0.31388(13) 0.01598(8) 0.0574(12) Uani 1 1 d . . .
H49 H 0.0975 0.3169 0.0296 0.069 Uiso 1 1 calc R . .
C50 C 0.13278(12) 0.29263(12) 0.02248(8) 0.0461(10) Uani 1 1 d . . .
C51 C 0.15597(13) 0.28935(14) 0.00208(9) 0.0658(14) Uani 1 1 d . . .
H51 H 0.1691 0.2750 0.0059 0.079 Uiso 1 1 calc R . .
C52 C 0.16049(13) 0.30709(14) -0.02470(8) 0.0638(14) Uani 1 1 d . . .
H52 H 0.1768 0.3048 -0.0382 0.077 Uiso 1 1 calc R . .
C53 C 0.12980(11) 0.27467(13) 0.05121(8) 0.0479(11) Uani 1 1 d . . .
C54 C 0.09724(11) 0.26530(12) 0.06899(7) 0.0474(11) Uani 1 1 d . . .
H54 H 0.0762 0.2687 0.0625 0.057 Uiso 1 1 calc R . .
C55 C 0.09560(12) 0.25111(13) 0.09608(8) 0.0485(11) Uani 1 1 d . . .
C56 C 0.12701(11) 0.24569(13) 0.10539(8) 0.0550(12) Uani 1 1 d . . .
H56 H 0.1259 0.2358 0.1235 0.066 Uiso 1 1 calc R . .
C57 C 0.16016(12) 0.25484(13) 0.08818(8) 0.0486(11) Uani 1 1 d . . .
C58 C 0.16078(12) 0.26900(13) 0.06119(8) 0.0542(12) Uani 1 1 d . . .
H58 H 0.1825 0.2749 0.0494 0.065 Uiso 1 1 calc R . .
C59 C 0.06179(12) 0.24274(13) 0.11513(8) 0.0482(11) Uani 1 1 d . . .
C60 C 0.02319(12) 0.22740(15) 0.10485(8) 0.0636(13) Uani 1 1 d . . .
H60 H 0.0184 0.2222 0.0856 0.076 Uiso 1 1 calc R . .
C61 C -0.00878(12) 0.21951(14) 0.12277(8) 0.0629(13) Uani 1 1 d . . .
H61 H -0.0346 0.2092 0.1154 0.075 Uiso 1 1 calc R . .
C62 C -0.00247(11) 0.22683(12) 0.15144(8) 0.0445(10) Uani 1 1 d . . .
C63 C 0.03623(12) 0.24322(13) 0.16169(8) 0.0531(12) Uani 1 1 d . . .
H63 H 0.0411 0.2490 0.1808 0.064 Uiso 1 1 calc R . .
C64 C 0.06803(12) 0.25118(13) 0.14383(8) 0.0540(12) Uani 1 1 d . . .
H64 H 0.0940 0.2623 0.1512 0.065 Uiso 1 1 calc R . .
C65 C -0.03700(12) 0.21696(12) 0.17103(8) 0.0422(10) Uani 1 1 d . . .
C66 C 0.19427(12) 0.25058(13) 0.09794(8) 0.0515(11) Uani 1 1 d . . .
C67 C 0.19085(12) 0.22153(14) 0.11724(9) 0.0664(14) Uani 1 1 d . . .
H67 H 0.1657 0.2042 0.1251 0.080 Uiso 1 1 calc R . .
C68 C 0.22337(12) 0.21754(14) 0.12513(9) 0.0629(13) Uani 1 1 d . . .
H68 H 0.2199 0.1974 0.1377 0.075 Uiso 1 1 calc R . .
C69 C 0.26075(11) 0.24353(13) 0.11438(8) 0.0478(11) Uani 1 1 d . . .
C70 C 0.26561(13) 0.27418(13) 0.09628(9) 0.0573(12) Uani 1 1 d . . .
H70 H 0.2911 0.2929 0.0896 0.069 Uiso 1 1 calc R . .
C71 C 0.23284(13) 0.27656(14) 0.08838(9) 0.0624(13) Uani 1 1 d . . .
H71 H 0.2365 0.2968 0.0758 0.075 Uiso 1 1 calc R . .
C72 C 0.29727(12) 0.23911(13) 0.12083(8) 0.0441(10) Uani 1 1 d . . .
C73 C 0.09994(13) 0.46801(12) 0.39452(9) 0.0563(12) Uani 1 1 d . . .
H73A H 0.1112 0.4730 0.3756 0.068 Uiso 1 1 calc R . .
H73B H 0.1185 0.4899 0.4066 0.068 Uiso 1 1 calc R . .
C74 C 0.06074(14) 0.46591(14) 0.39414(8) 0.0622(13) Uani 1 1 d . . .
H74A H 0.0639 0.4910 0.3870 0.075 Uiso 1 1 calc R . .
H74B H 0.0425 0.4444 0.3817 0.075 Uiso 1 1 calc R . .
C75 C 0.03797(13) 0.42046(12) 0.43258(9) 0.0579(12) Uani 1 1 d . . .
H75A H 0.0188 0.3988 0.4206 0.070 Uiso 1 1 calc R . .
H75B H 0.0272 0.4156 0.4516 0.070 Uiso 1 1 calc R . .
C76 C 0.07722(14) 0.42131(14) 0.43241(8) 0.0597(12) Uani 1 1 d . . .
H76A H 0.0956 0.4417 0.4455 0.072 Uiso 1 1 calc R . .
H76B H 0.0732 0.3954 0.4386 0.072 Uiso 1 1 calc R . .
C77 C -0.00323(13) 0.27207(14) 0.30176(9) 0.0590(12) Uani 1 1 d . . .
H77A H -0.0034 0.2902 0.3159 0.071 Uiso 1 1 calc R . .
H77B H -0.0241 0.2449 0.3064 0.071 Uiso 1 1 calc R . .
C78 C -0.01111(13) 0.28323(12) 0.27378(8) 0.0514(11) Uani 1 1 d . . .
H78A H -0.0369 0.2822 0.2739 0.062 Uiso 1 1 calc R . .
H78B H 0.0096 0.3105 0.2692 0.062 Uiso 1 1 calc R . .
C79 C 0.02630(12) 0.25671(14) 0.25212(9) 0.0594(12) Uani 1 1 d . . .
H79A H 0.0475 0.2833 0.2464 0.071 Uiso 1 1 calc R . .
H79B H 0.0250 0.2373 0.2384 0.071 Uiso 1 1 calc R . .
C80 C 0.03543(13) 0.24676(13) 0.28055(9) 0.0603(12) Uani 1 1 d . . .
H80A H 0.0151 0.2195 0.2856 0.072 Uiso 1 1 calc R . .
H80B H 0.0614 0.2481 0.2801 0.072 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'
Mg Mg 0.0486 0.0363 '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
_geom_angle_publ_flag
O1 Mg1 O6 177.26(12) . 6_455 ?
O1 Mg1 O7 89.04(11) . . ?
O6 Mg1 O7 92.97(12) 6_455 . ?
O1 Mg1 O4 90.56(12) . . ?
O6 Mg1 O4 87.22(11) 6_455 . ?
O7 Mg1 O4 173.11(12) . . ?
O1 Mg1 O17 91.26(11) . . ?
O6 Mg1 O17 87.09(11) 6_455 . ?
O7 Mg1 O17 84.57(11) . . ?
O4 Mg1 O17 88.55(11) . . ?
O1 Mg1 O19 92.91(10) . . ?
O6 Mg1 O19 89.05(10) 6_455 . ?
O7 Mg1 O19 86.96(10) . . ?
O4 Mg1 O19 99.93(10) . . ?
O17 Mg1 O19 170.50(11) . . ?
O1 Mg1 Mg2 70.09(8) . . ?
O6 Mg1 Mg2 110.86(9) 6_455 . ?
O7 Mg1 Mg2 110.17(8) . . ?
O4 Mg1 Mg2 76.11(8) . . ?
O17 Mg1 Mg2 155.37(9) . . ?
O19 Mg1 Mg2 33.50(6) . . ?
O3 Mg2 O2 96.30(11) . . ?
O3 Mg2 O20 174.78(13) . . ?
O2 Mg2 O20 82.80(11) . . ?
O3 Mg2 O21 85.19(11) . . ?
O2 Mg2 O21 173.85(12) . . ?
O20 Mg2 O21 95.17(12) . . ?
O3 Mg2 O19 89.04(10) . . ?
O2 Mg2 O19 93.26(11) . . ?
O20 Mg2 O19 96.14(12) . . ?
O21 Mg2 O19 92.73(10) . . ?
O3 Mg2 O22 85.42(11) . . ?
O2 Mg2 O22 88.37(11) . . ?
O20 Mg2 O22 89.41(12) . . ?
O21 Mg2 O22 85.80(11) . . ?
O19 Mg2 O22 174.37(12) . . ?
O3 Mg2 Mg1 64.79(8) . . ?
O2 Mg2 Mg1 71.73(8) . . ?
O20 Mg2 Mg1 119.51(10) . . ?
O21 Mg2 Mg1 114.19(9) . . ?
O19 Mg2 Mg1 35.45(6) . . ?
O22 Mg2 Mg1 141.09(9) . . ?
O10 Mg3 O11 91.20(11) . 6_455 ?
O10 Mg3 O16 178.94(13) . 14_455 ?
O11 Mg3 O16 88.41(11) 6_455 14_455 ?
O10 Mg3 O14 88.44(11) . . ?
O11 Mg3 O14 174.82(12) 6_455 . ?
O16 Mg3 O14 91.86(11) 14_455 . ?
O10 Mg3 O23 92.73(11) . . ?
O11 Mg3 O23 87.99(11) 6_455 . ?
O16 Mg3 O23 86.27(11) 14_455 . ?
O14 Mg3 O23 86.86(10) . . ?
O10 Mg3 O24 95.12(10) . . ?
O11 Mg3 O24 96.17(10) 6_455 . ?
O16 Mg3 O24 85.90(10) 14_455 . ?
O14 Mg3 O24 89.01(10) . . ?
O23 Mg3 O24 171.03(11) . . ?
O10 Mg3 Mg4 72.73(8) . 6_455 ?
O11 Mg3 Mg4 73.09(8) 6_455 6_455 ?
O16 Mg3 Mg4 108.08(8) 14_455 6_455 ?
O14 Mg3 Mg4 111.69(8) . 6_455 ?
O23 Mg3 Mg4 155.50(9) . 6_455 ?
O24 Mg3 Mg4 32.93(6) . 6_455 ?
O12 Mg4 O9 97.68(12) . 8_554 ?
O12 Mg4 O24 89.93(10) . 8_554 ?
O9 Mg4 O24 91.78(11) 8_554 8_554 ?
O12 Mg4 O26 174.25(13) . . ?
O9 Mg4 O26 83.91(12) 8_554 . ?
O24 Mg4 O26 95.55(11) 8_554 . ?
O12 Mg4 O25 84.01(11) . . ?
O9 Mg4 O25 175.47(12) 8_554 . ?
O24 Mg4 O25 92.42(10) 8_554 . ?
O26 Mg4 O25 94.00(12) . . ?
O12 Mg4 O18 83.90(11) . 15 ?
O9 Mg4 O18 89.68(12) 8_554 15 ?
O24 Mg4 O18 173.81(12) 8_554 15 ?
O26 Mg4 O18 90.59(12) . 15 ?
O25 Mg4 O18 86.31(11) . 15 ?
O12 Mg4 Mg3 68.20(8) . 8_554 ?
O9 Mg4 Mg3 69.19(8) 8_554 8_554 ?
O24 Mg4 Mg3 34.81(6) 8_554 8_554 ?
O26 Mg4 Mg3 117.45(10) . 8_554 ?
O25 Mg4 Mg3 115.32(9) . 8_554 ?
O18 Mg4 Mg3 141.38(8) 15 8_554 ?
C1 O1 Mg1 137.2(3) . . ?
C1 O2 Mg2 134.5(2) . . ?
C20 O3 Mg2 146.8(3) . . ?
C20 O4 Mg1 127.0(2) . . ?
C27 O6 Mg1 133.2(2) . 8_554 ?
C28 O7 Mg1 137.1(2) . . ?
C37 O9 Mg4 139.2(3) . 6_455 ?
C37 O10 Mg3 133.3(3) . . ?
C46 O11 Mg3 132.0(2) . 8_554 ?
C46 O12 Mg4 140.1(2) . . ?
C65 O14 Mg3 132.8(2) . . ?
C72 O16 Mg3 135.8(3) . 15 ?
C76 O17 C73 111.4(3) . . ?
C76 O17 Mg1 127.4(2) . . ?
C73 O17 Mg1 121.0(2) . . ?
C75 O18 C74 109.4(3) . . ?
C75 O18 Mg4 129.0(2) . 14_455 ?
C74 O18 Mg4 121.1(2) . 14_455 ?
Mg2 O19 Mg1 111.05(10) . . ?
C80 O22 C77 108.9(3) . . ?
C80 O22 Mg2 130.3(2) . . ?
C77 O22 Mg2 120.4(2) . . ?
C79 O23 C78 111.4(3) . . ?
C79 O23 Mg3 128.2(2) . . ?
C78 O23 Mg3 120.1(2) . . ?
Mg4 O24 Mg3 112.27(10) 6_455 . ?
O1 C1 O2 125.5(3) . . ?
O1 C1 C2 116.9(4) . . ?
O2 C1 C2 117.6(3) . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 121.5(3) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C8 122.7(3) . . ?
C4 C5 C8 120.6(3) . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 C5 121.5(3) . . ?
C9 C8 C5 120.2(3) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C14 122.6(3) . . ?
C9 C10 C14 118.6(3) . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 C21 121.5(3) . . ?
C13 C12 C21 119.3(3) . . ?
C8 C13 C12 121.1(3) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C19 117.2(3) 18 18 ?
C15 C14 C10 121.2(3) 18 . ?
C19 C14 C10 121.6(3) 18 . ?
C16 C15 C14 122.0(4) . 17_445 ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 17_445 . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 C20 122.2(3) . . ?
C16 C17 C20 118.7(3) . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 120.8(4) . 17_445 ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 17_445 . ?
O4 C20 O3 124.4(4) . . ?
O4 C20 C17 119.1(3) . . ?
O3 C20 C17 116.5(4) . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 C12 121.6(4) . . ?
C26 C21 C12 120.3(3) . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 C27 121.6(4) . . ?
C25 C24 C27 119.8(3) . . ?
C26 C25 C24 122.1(4) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
O6 C27 O5 124.3(3) . . ?
O6 C27 C24 117.9(3) . . ?
O5 C27 C24 117.7(4) . . ?
O7 C28 O8 122.2(3) . . ?
O7 C28 C29 118.1(3) . . ?
O8 C28 C29 119.7(3) . . ?
C30 C29 C34 116.7(4) . . ?
C30 C29 C28 121.5(3) . . ?
C34 C29 C28 121.7(3) . . ?
C31 C30 C29 122.9(4) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 117.7(4) . . ?
C33 C32 C35 122.5(4) . . ?
C31 C32 C35 119.8(4) . . ?
C32 C33 C34 121.3(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C36 118.2(4) . 3_565 ?
C36 C35 C32 120.5(4) . . ?
C36 C35 C32 121.3(4) 3_565 . ?
C35 C36 C35 121.8(4) . 2_665 ?
C35 C36 H36 119.1 . . ?
C35 C36 H36 119.1 2_665 . ?
O10 C37 O9 124.9(4) . . ?
O10 C37 C38 116.2(4) . . ?
O9 C37 C38 118.9(4) . . ?
C43 C38 C39 118.6(3) . . ?
C43 C38 C37 122.7(4) . . ?
C39 C38 C37 118.7(4) . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 122.4(4) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C42 C41 C40 116.1(3) . . ?
C42 C41 C44 121.8(4) . . ?
C40 C41 C44 122.1(3) . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C38 C43 C42 121.8(4) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C45 118.6(4) 2 . ?
C45 C44 C41 120.5(4) 2 . ?
C45 C44 C41 120.8(4) . . ?
C44 C45 C44 121.4(4) 3 . ?
C44 C45 H45 119.3 3 . ?
C44 C45 H45 119.3 . . ?
O11 C46 O12 124.9(3) . . ?
O11 C46 C47 118.5(3) . . ?
O12 C46 C47 116.6(3) . . ?
C48 C47 C52 118.1(3) . . ?
C48 C47 C46 122.7(4) . . ?
C52 C47 C46 119.2(3) . . ?
C47 C48 C49 122.2(4) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C50 C49 C48 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C49 117.6(3) . . ?
C51 C50 C53 120.3(3) . . ?
C49 C50 C53 122.0(3) . . ?
C50 C51 C52 121.6(4) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C47 C52 C51 119.7(4) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C58 C53 C54 118.5(3) . . ?
C58 C53 C50 120.2(3) . . ?
C54 C53 C50 121.2(3) . . ?
C55 C54 C53 121.4(3) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 118.7(3) . . ?
C54 C55 C59 121.0(3) . . ?
C56 C55 C59 120.3(3) . . ?
C55 C56 C57 121.5(4) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 118.2(3) . . ?
C58 C57 C66 119.5(3) . . ?
C56 C57 C66 122.3(3) . . ?
C57 C58 C53 121.7(3) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
C60 C59 C64 117.9(3) . . ?
C60 C59 C55 120.9(4) . . ?
C64 C59 C55 121.2(4) . . ?
C59 C60 C61 121.1(4) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C62 C61 C60 120.6(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C63 C62 C61 118.6(3) . . ?
C63 C62 C65 120.6(3) . . ?
C61 C62 C65 120.9(3) . . ?
C62 C63 C64 120.8(4) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C59 121.1(4) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
O14 C65 O13 123.5(3) . . ?
O14 C65 C62 118.2(3) . . ?
O13 C65 C62 118.2(3) . . ?
C71 C66 C67 115.4(4) . . ?
C71 C66 C57 120.5(4) . . ?
C67 C66 C57 124.1(4) . . ?
C68 C67 C66 122.4(4) . . ?
C68 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
C69 C68 C67 119.5(4) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C68 C69 C70 119.6(4) . . ?
C68 C69 C72 122.0(4) . . ?
C70 C69 C72 118.4(4) . . ?
C71 C70 C69 119.3(4) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C66 123.6(4) . . ?
C70 C71 H71 118.2 . . ?
C66 C71 H71 118.2 . . ?
O16 C72 O15 124.4(4) . . ?
O16 C72 C69 117.6(3) . . ?
O15 C72 C69 118.0(4) . . ?
O17 C73 C74 108.6(3) . . ?
O17 C73 H73A 110.0 . . ?
C74 C73 H73A 110.0 . . ?
O17 C73 H73B 110.0 . . ?
C74 C73 H73B 110.0 . . ?
H73A C73 H73B 108.3 . . ?
O18 C74 C73 110.1(3) . . ?
O18 C74 H74A 109.6 . . ?
C73 C74 H74A 109.6 . . ?
O18 C74 H74B 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
O18 C75 C76 109.3(3) . . ?
O18 C75 H75A 109.8 . . ?
C76 C75 H75A 109.8 . . ?
O18 C75 H75B 109.8 . . ?
C76 C75 H75B 109.8 . . ?
H75A C75 H75B 108.3 . . ?
O17 C76 C75 110.9(3) . . ?
O17 C76 H76A 109.5 . . ?
C75 C76 H76A 109.5 . . ?
O17 C76 H76B 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.0 . . ?
O22 C77 C78 109.0(3) . . ?
O22 C77 H77A 109.9 . . ?
C78 C77 H77A 109.9 . . ?
O22 C77 H77B 109.9 . . ?
C78 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
O23 C78 C77 109.5(3) . . ?
O23 C78 H78A 109.8 . . ?
C77 C78 H78A 109.8 . . ?
O23 C78 H78B 109.8 . . ?
C77 C78 H78B 109.8 . . ?
H78A C78 H78B 108.2 . . ?
O23 C79 C80 109.3(3) . . ?
O23 C79 H79A 109.8 . . ?
C80 C79 H79A 109.8 . . ?
O23 C79 H79B 109.8 . . ?
C80 C79 H79B 109.8 . . ?
H79A C79 H79B 108.3 . . ?
O22 C80 C79 110.7(3) . . ?
O22 C80 H80A 109.5 . . ?
C79 C80 H80A 109.5 . . ?
O22 C80 H80B 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.019(3) . ?
Mg1 O6 2.036(3) 6_455 ?
Mg1 O7 2.046(3) . ?
Mg1 O4 2.050(3) . ?
Mg1 O17 2.098(3) . ?
Mg1 O19 2.208(2) . ?
Mg1 Mg2 3.5525(16) . ?
Mg2 O3 2.008(3) . ?
Mg2 O2 2.030(3) . ?
Mg2 O20 2.074(3) . ?
Mg2 O21 2.079(3) . ?
Mg2 O19 2.101(2) . ?
Mg2 O22 2.161(3) . ?
Mg3 O10 2.030(3) . ?
Mg3 O11 2.040(3) 6_455 ?
Mg3 O16 2.047(3) 14_455 ?
Mg3 O14 2.049(3) . ?
Mg3 O23 2.117(3) . ?
Mg3 O24 2.190(2) . ?
Mg3 Mg4 3.5507(16) 6_455 ?
Mg4 O12 2.006(3) . ?
Mg4 O9 2.027(3) 8_554 ?
Mg4 O24 2.085(2) 8_554 ?
Mg4 O26 2.086(3) . ?
Mg4 O25 2.087(3) . ?
Mg4 O18 2.134(3) 15 ?
Mg4 Mg3 3.5502(16) 8_554 ?
O1 C1 1.257(4) . ?
O2 C1 1.259(4) . ?
O3 C20 1.254(4) . ?
O4 C20 1.253(4) . ?
O5 C27 1.278(4) . ?
O6 C27 1.248(4) . ?
O6 Mg1 2.037(3) 8_554 ?
O7 C28 1.249(4) . ?
O8 C28 1.269(4) . ?
O9 C37 1.262(4) . ?
O9 Mg4 2.028(3) 6_455 ?
O10 C37 1.254(4) . ?
O11 C46 1.238(4) . ?
O11 Mg3 2.040(3) 8_554 ?
O12 C46 1.275(4) . ?
O13 C65 1.266(4) . ?
O14 C65 1.242(4) . ?
O15 C72 1.276(4) . ?
O16 C72 1.243(4) . ?
O16 Mg3 2.047(3) 15 ?
O17 C76 1.420(4) . ?
O17 C73 1.452(4) . ?
O18 C75 1.443(4) . ?
O18 C74 1.455(4) . ?
O18 Mg4 2.134(3) 14_455 ?
O22 C80 1.439(4) . ?
O22 C77 1.465(4) . ?
O23 C79 1.430(4) . ?
O23 C78 1.433(4) . ?
O24 Mg4 2.086(2) 6_455 ?
C1 C2 1.508(5) . ?
C2 C3 1.368(5) . ?
C2 C7 1.384(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(5) . ?
C5 C8 1.481(5) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.387(5) . ?
C8 C9 1.397(5) . ?
C9 C10 1.401(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(5) . ?
C10 C14 1.498(5) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(5) . ?
C12 C21 1.483(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) 18 ?
C14 C19 1.389(5) 18 ?
C15 C16 1.371(5) . ?
C15 C14 1.384(5) 17_445 ?
C15 H15 0.9300 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(5) . ?
C17 C20 1.506(5) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C14 1.390(5) 17_445 ?
C19 H19 0.9300 . ?
C21 C22 1.375(5) . ?
C21 C26 1.406(5) . ?
C22 C23 1.407(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(5) . ?
C24 C27 1.501(5) . ?
C25 C26 1.374(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.484(5) . ?
C29 C30 1.371(5) . ?
C29 C34 1.416(5) . ?
C30 C31 1.365(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(5) . ?
C32 C35 1.484(5) . ?
C33 C34 1.389(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.389(5) . ?
C35 C36 1.398(5) 3_565 ?
C36 C35 1.397(5) 2_665 ?
C36 H36 0.9300 . ?
C37 C38 1.502(5) . ?
C38 C43 1.353(5) . ?
C38 C39 1.407(5) . ?
C39 C40 1.381(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.405(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(5) . ?
C41 C44 1.493(5) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.388(5) 2 ?
C44 C45 1.390(5) . ?
C45 C44 1.388(5) 3 ?
C45 H45 0.9300 . ?
C46 C47 1.501(5) . ?
C47 C48 1.345(5) . ?
C47 C52 1.397(5) . ?
C48 C49 1.387(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.361(5) . ?
C50 C53 1.504(5) . ?
C51 C52 1.409(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.392(5) . ?
C53 C54 1.395(5) . ?
C54 C55 1.384(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.391(5) . ?
C55 C59 1.477(5) . ?
C56 C57 1.399(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.385(5) . ?
C57 C66 1.470(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.379(5) . ?
C59 C64 1.391(5) . ?
C60 C61 1.394(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.384(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.377(5) . ?
C62 C65 1.502(5) . ?
C63 C64 1.386(5) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C66 C71 1.381(5) . ?
C66 C67 1.395(5) . ?
C67 C68 1.380(5) . ?
C67 H67 0.9300 . ?
C68 C69 1.370(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.389(5) . ?
C69 C72 1.522(5) . ?
C70 C71 1.356(5) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C73 C74 1.463(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.488(5) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.470(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.489(5) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
