#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:31:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014596.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_7014596
loop_
_publ_author_name
'Liu, Xiang Y.'
'Lokare, Kapil S.'
'Ganesh, Somesh K.'
'Gonzales, Jason M.'
'Oxgaard, Jonas'
'Goddard, 3rd, William A'
'Periana, Roy A.'
_publ_section_title
;
 Rhodium complexes bearing tetradentate diamine-bis(phenolate) ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              301
_journal_page_last               304
_journal_paper_doi               10.1039/c0dt00997k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C27 H40 Cl N2 O4 Rh'
_chemical_formula_weight         594.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.740(3)
_cell_length_b                   19.505(4)
_cell_length_c                   24.825(5)
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.18
_cell_volume                     5685(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30572
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0792P)²+4.1646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                3725
_reflns_number_total             5392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00997K.TXT
_cod_data_source_block           perianam
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7014596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.46756(3) 1.022356(18) 0.350088(14) 0.04182(16) Uani 1 1 d . . .
Cl1 Cl 0.32950(11) 1.10089(7) 0.32056(5) 0.0593(4) Uani 1 1 d . . .
O1 O 0.5368(3) 1.10111(17) 0.39360(13) 0.0530(8) Uani 1 1 d . . .
O2 O 0.3776(3) 0.94648(16) 0.31535(14) 0.0535(8) Uani 1 1 d . . .
O3 O 0.3662(3) 1.00705(18) 0.42013(14) 0.0561(9) Uani 1 1 d . . .
N1 N 0.5716(3) 1.03599(18) 0.28626(16) 0.0428(9) Uani 1 1 d . . .
N2 N 0.5910(4) 0.9535(2) 0.37802(18) 0.0567(11) Uani 1 1 d . . .
C1 C 0.6377(4) 1.1299(2) 0.3823(2) 0.0520(12) Uani 1 1 d . . .
C2 C 0.7016(5) 1.1579(2) 0.4250(2) 0.0571(13) Uani 1 1 d . . .
C3 C 0.8095(5) 1.1839(3) 0.4131(3) 0.0667(15) Uani 1 1 d . . .
H3 H 0.8523 1.2023 0.4411 0.080 Uiso 1 1 calc R . .
C4 C 0.8564(5) 1.1838(3) 0.3621(3) 0.0624(14) Uani 1 1 d . . .
C5 C 0.7897(4) 1.1582(2) 0.3211(2) 0.0542(12) Uani 1 1 d . . .
H5 H 0.8186 1.1579 0.2862 0.065 Uiso 1 1 calc R . .
C6 C 0.6817(4) 1.1329(2) 0.3301(2) 0.0493(12) Uani 1 1 d . . .
C7 C 0.6551(6) 1.1586(3) 0.4813(2) 0.0829(19) Uani 1 1 d . . .
H7A H 0.7145 1.1709 0.5060 0.124 Uiso 1 1 calc R . .
H7B H 0.6265 1.1139 0.4901 0.124 Uiso 1 1 calc R . .
H7C H 0.5944 1.1914 0.4837 0.124 Uiso 1 1 calc R . .
C8 C 0.9779(5) 1.2070(4) 0.3520(3) 0.086(2) Uani 1 1 d . . .
H8A H 1.0255 1.1676 0.3465 0.128 Uiso 1 1 calc R . .
H8B H 1.0048 1.2324 0.3826 0.128 Uiso 1 1 calc R . .
H8C H 0.9801 1.2356 0.3206 0.128 Uiso 1 1 calc R . .
C9 C 0.6089(4) 1.1097(2) 0.28353(19) 0.0476(11) Uani 1 1 d . . .
H9A H 0.5416 1.1385 0.2819 0.057 Uiso 1 1 calc R . .
H9B H 0.6511 1.1166 0.2504 0.057 Uiso 1 1 calc R . .
C10 C 0.5110(4) 1.0207(2) 0.2338(2) 0.0477(12) Uani 1 1 d . . .
H10A H 0.4460 1.0511 0.2306 0.057 Uiso 1 1 calc R . .
H10B H 0.5622 1.0307 0.2042 0.057 Uiso 1 1 calc R . .
C11 C 0.4704(4) 0.9480(2) 0.2284(2) 0.0475(11) Uani 1 1 d . . .
C12 C 0.4980(5) 0.9116(3) 0.1819(2) 0.0569(13) Uani 1 1 d . . .
H12 H 0.5451 0.9320 0.1564 0.068 Uiso 1 1 calc R . .
C13 C 0.4577(5) 0.8460(3) 0.1724(3) 0.0656(15) Uani 1 1 d . . .
C14 C 0.3874(5) 0.8178(3) 0.2112(2) 0.0639(15) Uani 1 1 d . . .
H14 H 0.3583 0.7741 0.2052 0.077 Uiso 1 1 calc R . .
C15 C 0.3583(4) 0.8506(2) 0.2581(2) 0.0574(13) Uani 1 1 d . . .
C16 C 0.4034(4) 0.9176(2) 0.2679(2) 0.0482(12) Uani 1 1 d . . .
C17 C 0.4943(7) 0.8047(3) 0.1234(3) 0.096(2) Uani 1 1 d . . .
H17A H 0.4293 0.7958 0.1011 0.144 Uiso 1 1 calc R . .
H17B H 0.5269 0.7620 0.1350 0.144 Uiso 1 1 calc R . .
H17C H 0.5499 0.8301 0.1033 0.144 Uiso 1 1 calc R . .
C18 C 0.2800(5) 0.8184(3) 0.2994(3) 0.0764(17) Uani 1 1 d . . .
H18A H 0.2083 0.8420 0.2994 0.115 Uiso 1 1 calc R . .
H18B H 0.3141 0.8218 0.3345 0.115 Uiso 1 1 calc R . .
H18C H 0.2681 0.7710 0.2906 0.115 Uiso 1 1 calc R . .
C19 C 0.6730(4) 0.9893(2) 0.2908(2) 0.0486(12) Uani 1 1 d . . .
H19A H 0.6585 0.9477 0.2706 0.058 Uiso 1 1 calc R . .
H19B H 0.7389 1.0116 0.2750 0.058 Uiso 1 1 calc R . .
C20 C 0.6975(7) 0.9721(4) 0.3459(3) 0.105(3) Uani 1 1 d U . .
H20A H 0.7349 1.0107 0.3630 0.126 Uiso 1 1 calc R . .
H20B H 0.7499 0.9336 0.3466 0.126 Uiso 1 1 calc R . .
C21 C 0.6263(8) 0.9673(4) 0.4326(3) 0.111(3) Uani 1 1 d . . .
H21A H 0.5610 0.9663 0.4559 0.167 Uiso 1 1 calc R . .
H21B H 0.6613 1.0118 0.4343 0.167 Uiso 1 1 calc R . .
H21C H 0.6800 0.9331 0.4439 0.167 Uiso 1 1 calc R . .
C22 C 0.5607(7) 0.8830(4) 0.3746(4) 0.119(3) Uani 1 1 d U . .
H22A H 0.6205 0.8555 0.3898 0.178 Uiso 1 1 calc R . .
H22B H 0.5499 0.8706 0.3375 0.178 Uiso 1 1 calc R . .
H22C H 0.4914 0.8752 0.3942 0.178 Uiso 1 1 calc R . .
C23 C 0.2543(5) 0.9783(3) 0.4149(3) 0.0755(17) Uani 1 1 d . . .
H23A H 0.2159 0.9991 0.3850 0.113 Uiso 1 1 calc R . .
H23B H 0.2119 0.9867 0.4473 0.113 Uiso 1 1 calc R . .
H23C H 0.2602 0.9297 0.4091 0.113 Uiso 1 1 calc R . .
C25 C 0.9545(6) 1.0283(5) 0.4545(4) 0.098(2) Uani 1 1 d . . .
H25 H 0.9238 1.0473 0.4234 0.117 Uiso 1 1 calc R . .
C24 C 0.9491(6) 0.9604(5) 0.4626(4) 0.102(3) Uani 1 1 d . . .
H24 H 0.9135 0.9329 0.4371 0.122 Uiso 1 1 calc R . .
C26 C 0.9951(7) 0.9305(4) 0.5081(4) 0.101(2) Uani 1 1 d . . .
H26 H 0.9918 0.8833 0.5132 0.121 Uiso 1 1 calc R . .
O4 O 0.3659(4) 0.1338(2) 0.45887(18) 0.0877(13) Uani 1 1 d . . .
H4A H 0.4238 0.1446 0.4425 0.132 Uiso 1 1 calc R . .
C27 C 0.2802(8) 0.1811(4) 0.4482(3) 0.124(3) Uani 1 1 d . . .
H26A H 0.2225 0.1781 0.4755 0.186 Uiso 1 1 calc R . .
H26B H 0.2472 0.1715 0.4136 0.186 Uiso 1 1 calc R . .
H26C H 0.3119 0.2265 0.4480 0.186 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
O2 Rh1 N1 94.48(14) . . ?
O2 Rh1 O1 170.68(13) . . ?
N1 Rh1 O1 94.31(14) . . ?
O2 Rh1 N2 91.90(16) . . ?
N1 Rh1 N2 85.73(16) . . ?
O1 Rh1 N2 91.83(16) . . ?
O2 Rh1 O3 87.35(14) . . ?
N1 Rh1 O3 176.73(14) . . ?
O1 Rh1 O3 84.02(13) . . ?
N2 Rh1 O3 91.51(15) . . ?
O2 Rh1 Cl1 89.07(11) . . ?
N1 Rh1 Cl1 94.98(11) . . ?
O1 Rh1 Cl1 87.09(10) . . ?
N2 Rh1 Cl1 178.75(13) . . ?
O3 Rh1 Cl1 87.75(10) . . ?
C1 O1 Rh1 123.7(3) . . ?
C16 O2 Rh1 124.6(3) . . ?
C23 O3 Rh1 119.6(3) . . ?
C19 N1 C9 110.6(4) . . ?
C19 N1 C10 108.5(3) . . ?
C9 N1 C10 106.6(3) . . ?
C19 N1 Rh1 109.9(3) . . ?
C9 N1 Rh1 109.7(3) . . ?
C10 N1 Rh1 111.4(3) . . ?
C22 N2 C21 108.0(5) . . ?
C22 N2 C20 113.8(6) . . ?
C21 N2 C20 102.2(6) . . ?
C22 N2 Rh1 115.3(4) . . ?
C21 N2 Rh1 112.9(4) . . ?
C20 N2 Rh1 104.0(3) . . ?
O1 C1 C6 122.6(4) . . ?
O1 C1 C2 118.4(5) . . ?
C6 C1 C2 119.0(5) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C7 121.6(5) . . ?
C1 C2 C7 120.7(5) . . ?
C4 C3 C2 123.8(5) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 C8 121.3(6) . . ?
C3 C4 C8 121.7(5) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 C9 120.3(5) . . ?
C1 C6 C9 119.3(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 114.6(4) . . ?
N1 C9 H9A 108.6 . . ?
C6 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C6 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 N1 114.3(4) . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
N1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C16 C11 C12 119.9(5) . . ?
C16 C11 C10 121.3(4) . . ?
C12 C11 C10 118.7(4) . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 116.9(5) . . ?
C12 C13 C17 122.0(6) . . ?
C14 C13 C17 121.0(5) . . ?
C15 C14 C13 123.7(5) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 118.6(5) . . ?
C14 C15 C18 122.2(5) . . ?
C16 C15 C18 119.2(5) . . ?
O2 C16 C11 124.6(4) . . ?
O2 C16 C15 116.8(4) . . ?
C11 C16 C15 118.6(5) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 111.8(5) . . ?
C20 C19 H19A 109.3 . . ?
N1 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N1 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 N2 112.9(6) . . ?
C19 C20 H20A 109.0 . . ?
N2 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
N2 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 C26 120.1(8) . 5_776 ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 5_776 . ?
C25 C24 C26 121.4(8) . . ?
C25 C24 H24 119.3 . . ?
C26 C24 H24 119.3 . . ?
C25 C26 C24 118.5(8) 5_776 . ?
C25 C26 H26 120.7 5_776 . ?
C24 C26 H26 120.7 . . ?
C27 O4 H4A 109.5 . . ?
O4 C27 H26A 109.5 . . ?
O4 C27 H26B 109.5 . . ?
H26A C27 H26B 109.5 . . ?
O4 C27 H26C 109.5 . . ?
H26A C27 H26C 109.5 . . ?
H26B C27 H26C 109.5 . . ?
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
Rh1 O2 2.012(3) . ?
Rh1 N1 2.019(4) . ?
Rh1 O1 2.046(3) . ?
Rh1 N2 2.095(4) . ?
Rh1 O3 2.128(3) . ?
Rh1 Cl1 2.3475(13) . ?
O1 C1 1.341(6) . ?
O2 C16 1.340(6) . ?
O3 C23 1.435(6) . ?
N1 C19 1.502(6) . ?
N1 C9 1.505(5) . ?
N1 C10 1.514(6) . ?
N2 C22 1.423(8) . ?
N2 C21 1.441(8) . ?
N2 C20 1.527(9) . ?
C1 C6 1.396(7) . ?
C1 C2 1.410(7) . ?
C2 C3 1.397(8) . ?
C2 C7 1.500(8) . ?
C3 C4 1.380(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(7) . ?
C4 C8 1.516(8) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C6 C9 1.507(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.502(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.389(7) . ?
C11 C12 1.395(7) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(8) . ?
C13 C17 1.520(8) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.430(6) . ?
C15 C18 1.514(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.438(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C24 1.341(11) . ?
C25 C26 1.361(11) 5_776 ?
C25 H25 0.9300 . ?
C24 C26 1.381(11) . ?
C24 H24 0.9300 . ?
C26 C25 1.361(11) 5_776 ?
C26 H26 0.9300 . ?
O4 C27 1.391(9) . ?
O4 H4A 0.8200 . ?
C27 H26A 0.9600 . ?
C27 H26B 0.9600 . ?
C27 H26C 0.9600 . ?
