#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305804.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_4305804
loop_
_publ_author_name
'Malgorzata Kondracka'
'Ulli Englert'
_publ_contact_author_address
;
      Institut fuer Anorganische Chemie
      RWTH Aachen
      Landoltweg 1
      52074 Aachen
      Germany
;
_publ_contact_author_email       ullrich.englert@ac.rwth-aachen.de
_publ_contact_author_fax         0049-241-8092288
_publ_contact_author_name        'Ulli Englert'
_publ_contact_author_phone       0049-241-8090074
_publ_section_title
;
Bimetallic Coordination Polymers via Combination of Substitution-Inert
Building Blocks and Labile Connectors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10246
_journal_page_last               10257
_journal_paper_doi               10.1021/ic800748f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'2(C19 H18 Ag Cr F3 N3 O9 S), 0.5(C14 H16), 2(C H4 O)'
_chemical_formula_sum            'C47 H52 Ag2 Cr2 F6 N6 O20 S2'
_chemical_formula_weight         1518.81
_chemical_name_common            'compound 3a'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.5540(10)
_cell_angle_beta                 107.1900(10)
_cell_angle_gamma                94.0830(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5781(7)
_cell_length_b                   12.4976(8)
_cell_length_c                   13.5413(9)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.61
_cell_volume                     1501.35(17)
_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      130(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32203
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         .997
_refine_diff_density_min         -.473
_refine_diff_density_rms         .082
_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     412
_refine_ls_number_reflns         8590
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0310
_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)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                7002
_reflns_number_total             8590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800748f_si_001_04.cif
_cod_data_source_block           comp3a
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4305804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.420936(16) 0.548636(14) 0.128388(13) 0.02805(6) Uani 1 1 d . . .
Cr1 Cr 1.05573(3) 0.83726(3) 0.73659(2) 0.01598(7) Uani 1 1 d . . .
S1 S 0.18355(6) 0.73962(5) 0.23595(5) 0.02919(12) Uani 1 1 d . . .
O1 O 0.86416(13) 0.84145(12) 0.68698(11) 0.0198(3) Uani 1 1 d . . .
O2 O 1.02630(13) 0.70973(12) 0.57948(11) 0.0211(3) Uani 1 1 d . . .
O3 O 1.09159(12) 0.96148(11) 0.89583(11) 0.0199(3) Uani 1 1 d . . .
O4 O 1.09565(13) 0.96310(12) 0.69448(11) 0.0204(3) Uani 1 1 d . . .
O5 O 1.01309(13) 0.71551(11) 0.78290(11) 0.0194(3) Uani 1 1 d . . .
O6 O 1.24770(13) 0.83493(12) 0.78796(11) 0.0207(3) Uani 1 1 d . . .
O7 O 0.2685(2) 0.65497(17) 0.23400(17) 0.0534(5) Uani 1 1 d . . .
O8 O 0.04402(16) 0.69210(14) 0.20925(15) 0.0409(4) Uani 1 1 d . . .
O9 O 0.20613(18) 0.81162(17) 0.18152(15) 0.0446(4) Uani 1 1 d . . .
O10 O 0.39903(15) 0.96318(15) 0.16362(15) 0.0362(4) Uani 1 1 d . . .
H10 H 0.3313 0.9221 0.1620 0.054 Uiso 1 1 calc R . .
N1 N 0.60239(18) 0.61757(18) 0.28594(15) 0.0334(4) Uani 1 1 d . . .
N2 N 1.29368(18) 1.36041(16) 1.01004(17) 0.0327(4) Uani 1 1 d . . .
N3 N 1.38259(19) 0.63208(18) 1.00786(17) 0.0341(4) Uani 1 1 d . . .
F1 F 0.17435(15) 0.93938(13) 0.40839(13) 0.0493(4) Uani 1 1 d . . .
F2 F 0.37320(14) 0.90484(14) 0.43266(13) 0.0533(4) Uani 1 1 d . . .
F3 F 0.22512(19) 0.80035(15) 0.45575(13) 0.0633(5) Uani 1 1 d . . .
C1 C 0.2417(2) 0.8514(2) 0.3907(2) 0.0353(5) Uani 1 1 d . . .
C2 C 0.6375(2) 0.8174(2) 0.57367(19) 0.0283(4) Uani 1 1 d . . .
H2A H 0.6367 0.8717 0.6515 0.042 Uiso 1 1 calc R . .
H2B H 0.5691 0.7413 0.5376 0.042 Uiso 1 1 calc R . .
H2C H 0.6165 0.8571 0.5241 0.042 Uiso 1 1 calc R . .
C3 C 0.77480(18) 0.79034(16) 0.58549(16) 0.0190(4) Uani 1 1 d . . .
C4 C 0.79912(19) 0.70851(17) 0.48481(16) 0.0197(4) Uani 1 1 d . . .
C5 C 0.92223(19) 0.67015(16) 0.48703(16) 0.0205(4) Uani 1 1 d . . .
C6 C 0.9345(2) 0.57710(19) 0.37674(17) 0.0304(5) Uani 1 1 d . . .
H6A H 0.9719 0.6183 0.3408 0.046 Uiso 1 1 calc R . .
H6B H 0.8444 0.5248 0.3218 0.046 Uiso 1 1 calc R . .
H6C H 0.9951 0.5272 0.3954 0.046 Uiso 1 1 calc R . .
C7 C 0.6900(2) 0.65775(18) 0.37455(17) 0.0249(4) Uani 1 1 d . . .
C8 C 1.1875(2) 1.13907(18) 1.07614(17) 0.0249(4) Uani 1 1 d . . .
H8A H 1.1061 1.1310 1.0953 0.037 Uiso 1 1 calc R . .
H8B H 1.2262 1.2255 1.1060 0.037 Uiso 1 1 calc R . .
H8C H 1.2547 1.1042 1.1125 0.037 Uiso 1 1 calc R . .
C9 C 1.15006(17) 1.07307(16) 0.94639(16) 0.0185(4) Uani 1 1 d . . .
C10 C 1.17827(18) 1.13268(16) 0.88440(16) 0.0198(4) Uani 1 1 d . . .
C11 C 1.14510(18) 1.07580(17) 0.76056(17) 0.0201(4) Uani 1 1 d . . .
C12 C 1.1696(2) 1.1495(2) 0.70307(19) 0.0287(4) Uani 1 1 d . . .
H12A H 1.1559 1.0949 0.6209 0.043 Uiso 1 1 calc R . .
H12B H 1.2631 1.1989 0.7442 0.043 Uiso 1 1 calc R . .
H12C H 1.1059 1.2030 0.7064 0.043 Uiso 1 1 calc R . .
C13 C 1.2407(2) 1.25977(18) 0.95185(18) 0.0246(4) Uani 1 1 d . . .
C14 C 1.0308(2) 0.60699(18) 0.88937(18) 0.0258(4) Uani 1 1 d . . .
H14A H 1.0370 0.6581 0.9702 0.039 Uiso 1 1 calc R . .
H14B H 1.0792 0.5423 0.8863 0.039 Uiso 1 1 calc R . .
H14C H 0.9351 0.5705 0.8382 0.039 Uiso 1 1 calc R . .
C15 C 1.09367(19) 0.68321(16) 0.84885(16) 0.0188(4) Uani 1 1 d . . .
C16 C 1.23676(19) 0.71681(17) 0.88373(16) 0.0195(4) Uani 1 1 d . . .
C17 C 1.30653(19) 0.79039(17) 0.85222(16) 0.0206(4) Uani 1 1 d . . .
C18 C 1.4584(2) 0.8197(2) 0.8965(2) 0.0331(5) Uani 1 1 d . . .
H18A H 1.4904 0.8623 0.8592 0.050 Uiso 1 1 calc R . .
H18B H 1.4903 0.7440 0.8774 0.050 Uiso 1 1 calc R . .
H18C H 1.4942 0.8719 0.9818 0.050 Uiso 1 1 calc R . .
C19 C 1.3175(2) 0.67056(19) 0.95417(18) 0.0244(4) Uani 1 1 d . . .
C20 C 0.5196(2) 0.9517(2) 0.2351(2) 0.0390(5) Uani 1 1 d . . .
H20A H 0.5978 1.0083 0.2460 0.058 Uiso 1 1 calc R . .
H20B H 0.5306 0.8680 0.1971 0.058 Uiso 1 1 calc R . .
H20C H 0.5140 0.9708 0.3117 0.058 Uiso 1 1 calc R . .
C21 C 0.3627(17) 0.5814(17) 0.5456(12) 0.104(2) Uani 0.50 1 d PDU A -1
H21 H 0.3031 0.6240 0.5800 0.125 Uiso 0.50 1 calc PR A -1
C22 C 0.3257(6) 0.5283(5) 0.4251(6) 0.0552(14) Uani 0.50 1 d PDU A -1
H22 H 0.2459 0.5300 0.3707 0.066 Uiso 0.50 1 calc PR A -1
C23 C 0.4355(14) 0.4684(15) 0.3978(14) 0.0937(16) Uani 0.50 1 d PDU A -1
H23 H 0.4236 0.4251 0.3171 0.112 Uiso 0.50 1 calc PR A -1
C24 C 0.5512(9) 0.4681(7) 0.4751(11) 0.094(2) Uani 0.50 1 d PDU A -1
C25 C 0.5782(15) 0.5217(16) 0.5946(14) 0.0937(16) Uani 0.50 1 d PDU A -1
H25 H 0.6554 0.5195 0.6509 0.112 Uiso 0.50 1 calc PR A -1
C26 C 0.4813(9) 0.5759(7) 0.6185(6) 0.074(2) Uani 0.50 1 d PDU A -1
H26 H 0.4954 0.6184 0.6997 0.088 Uiso 0.50 1 calc PR A -1
C27 C 0.6480(17) 0.4013(18) 0.4398(13) 0.104(2) Uani 0.50 1 d PDU A -1
H27A H 0.6698 0.4180 0.3816 0.156 Uiso 0.50 1 calc PR A -1
H27B H 0.6096 0.3139 0.4052 0.156 Uiso 0.50 1 calc PR A -1
H27C H 0.7310 0.4261 0.5084 0.156 Uiso 0.50 1 calc PR A -1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N2 129.99(7) . 1_444 ?
N1 Ag1 N3 122.82(7) . 1_454 ?
N2 Ag1 N3 101.97(7) 1_444 1_454 ?
N1 Ag1 O7 95.51(7) . . ?
N2 Ag1 O7 102.45(7) 1_444 . ?
N3 Ag1 O7 94.52(7) 1_454 . ?
O3 Cr1 O2 177.46(6) . . ?
O3 Cr1 O4 90.05(5) . . ?
O2 Cr1 O4 91.18(6) . . ?
O3 Cr1 O6 87.11(6) . . ?
O2 Cr1 O6 90.66(6) . . ?
O4 Cr1 O6 90.53(5) . . ?
O3 Cr1 O1 92.21(5) . . ?
O2 Cr1 O1 90.03(5) . . ?
O4 Cr1 O1 89.30(6) . . ?
O6 Cr1 O1 179.30(6) . . ?
O3 Cr1 O5 88.14(5) . . ?
O2 Cr1 O5 90.67(6) . . ?
O4 Cr1 O5 177.85(6) . . ?
O6 Cr1 O5 90.54(5) . . ?
O1 Cr1 O5 89.61(5) . . ?
O8 S1 O7 114.53(11) . . ?
O8 S1 O9 114.87(11) . . ?
O7 S1 O9 115.54(12) . . ?
O8 S1 C1 103.08(10) . . ?
O7 S1 C1 103.38(12) . . ?
O9 S1 C1 103.01(11) . . ?
C3 O1 Cr1 129.30(12) . . ?
C5 O2 Cr1 128.73(12) . . ?
C9 O3 Cr1 129.07(12) . . ?
C11 O4 Cr1 128.84(12) . . ?
C15 O5 Cr1 128.24(12) . . ?
C17 O6 Cr1 127.30(12) . . ?
S1 O7 Ag1 140.96(12) . . ?
C20 O10 H10 109.5 . . ?
C7 N1 Ag1 173.57(18) . . ?
C13 N2 Ag1 172.80(18) . 1_666 ?
C19 N3 Ag1 153.32(17) . 1_656 ?
F1 C1 F3 107.77(19) . . ?
F1 C1 F2 106.88(19) . . ?
F3 C1 F2 107.3(2) . . ?
F1 C1 S1 111.42(16) . . ?
F3 C1 S1 111.44(16) . . ?
F2 C1 S1 111.77(16) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 122.90(17) . . ?
O1 C3 C2 117.12(17) . . ?
C4 C3 C2 119.97(17) . . ?
C5 C4 C3 124.63(17) . . ?
C5 C4 C7 117.84(17) . . ?
C3 C4 C7 117.47(17) . . ?
O2 C5 C4 123.46(17) . . ?
O2 C5 C6 116.08(17) . . ?
C4 C5 C6 120.45(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C4 179.6(2) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 122.59(17) . . ?
O3 C9 C8 115.84(17) . . ?
C10 C9 C8 121.57(17) . . ?
C9 C10 C11 124.74(17) . . ?
C9 C10 C13 116.76(17) . . ?
C11 C10 C13 118.46(17) . . ?
O4 C11 C10 123.02(17) . . ?
O4 C11 C12 116.70(17) . . ?
C10 C11 C12 120.28(18) . . ?
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 . . ?
N2 C13 C10 176.8(2) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C16 122.53(17) . . ?
O5 C15 C14 116.68(17) . . ?
C16 C15 C14 120.80(17) . . ?
C17 C16 C15 125.32(17) . . ?
C17 C16 C19 117.08(17) . . ?
C15 C16 C19 117.58(17) . . ?
O6 C17 C16 123.75(17) . . ?
O6 C17 C18 116.64(17) . . ?
C16 C17 C18 119.61(17) . . ?
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 . . ?
N3 C19 C16 178.3(2) . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 123.3(12) . . ?
C26 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 106.0(10) . . ?
C21 C22 H22 127.0 . . ?
C23 C22 H22 127.0 . . ?
C24 C23 C22 127.4(11) . . ?
C24 C23 H23 116.3 . . ?
C22 C23 H23 116.3 . . ?
C23 C24 C25 122.5(9) . . ?
C23 C24 C27 123.2(11) . . ?
C25 C24 C27 113.9(10) . . ?
C26 C25 C24 109.9(11) . . ?
C26 C25 H25 125.1 . . ?
C24 C25 H25 125.1 . . ?
C25 C26 C21 130.8(12) . . ?
C25 C26 H26 114.6 . . ?
C21 C26 H26 114.6 . . ?
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
Ag1 N1 2.1763(18) . ?
Ag1 N2 2.2216(17) 1_444 ?
Ag1 N3 2.2479(18) 1_454 ?
Ag1 O7 2.5377(17) . ?
Cr1 O3 1.9361(13) . ?
Cr1 O2 1.9431(13) . ?
Cr1 O4 1.9488(13) . ?
Cr1 O6 1.9492(13) . ?
Cr1 O1 1.9497(13) . ?
Cr1 O5 1.9505(13) . ?
S1 O8 1.4270(16) . ?
S1 O7 1.4328(18) . ?
S1 O9 1.4337(17) . ?
S1 C1 1.820(2) . ?
O1 C3 1.257(2) . ?
O2 C5 1.264(2) . ?
O3 C9 1.265(2) . ?
O4 C11 1.261(2) . ?
O5 C15 1.264(2) . ?
O6 C17 1.265(2) . ?
O10 C20 1.414(3) . ?
O10 H10 0.8400 . ?
N1 C7 1.143(3) . ?
N2 C13 1.140(3) . ?
N2 Ag1 2.2216(17) 1_666 ?
N3 C19 1.135(3) . ?
N3 Ag1 2.2478(18) 1_656 ?
F1 C1 1.326(3) . ?
F2 C1 1.333(3) . ?
F3 C1 1.332(3) . ?
C2 C3 1.493(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.419(3) . ?
C4 C5 1.416(3) . ?
C4 C7 1.423(3) . ?
C5 C6 1.496(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.489(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.416(3) . ?
C10 C11 1.424(3) . ?
C10 C13 1.427(3) . ?
C11 C12 1.491(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.492(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.416(3) . ?
C16 C17 1.414(3) . ?
C16 C19 1.427(3) . ?
C17 C18 1.494(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.375(13) . ?
C21 C22 1.382(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.478(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.357(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(12) . ?
C24 C27 1.428(17) . ?
C25 C26 1.312(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
