#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003755.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_7003755
loop_
_publ_author_name
'Kühnert, Janett'
'Císařová, Ivana'
'Lamač, Martin'
'Štěpnička, Petr'
_publ_section_title
;
 Group-12 metal complexes with isomeric
 1-(diphenylphosphino)-1′-[N-(pyridylmethyl)carbamoyl]ferrocenes:
 coordination polymers vs. finite multinuclear coordination assemblies
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2454
_journal_page_last               2464
_journal_paper_doi               10.1039/b719334c
_journal_year                    2008
_chemical_formula_moiety         'C58 H50 Br4 Fe2 Hg2 N4 O2 P2'
_chemical_formula_sum            'C58 H50 Br4 Fe2 Hg2 N4 O2 P2'
_chemical_formula_weight         1729.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.8681(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6494(1)
_cell_length_b                   28.7444(3)
_cell_length_c                   10.0076(2)
_cell_measurement_reflns_used    94862
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2779.39(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω and π scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43116
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.998
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
gaussian absorption correction from
indexed crystal shape
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.900
_refine_diff_density_min         -2.337
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0280
_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)+(0.0338P)²+3.3754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                5358
_reflns_number_total             6365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719334c.txt
_cod_data_source_block           jk84d
_cod_original_cell_volume        2779.38(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7003755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.967515(16) 0.067361(5) 0.496963(15) 0.02316(6) Uani 1 1 d . . .
Br1 Br 1.05651(5) 0.110024(16) 0.33767(5) 0.03758(11) Uani 1 1 d . . .
Br2 Br 1.17869(4) 0.008301(13) 0.67598(4) 0.02626(9) Uani 1 1 d . . .
Fe Fe 1.04283(5) 0.180148(17) 0.80440(5) 0.01698(11) Uani 1 1 d . . .
P P 0.84159(10) 0.08493(3) 0.64453(10) 0.01768(19) Uani 1 1 d . . .
O O 0.7680(3) 0.26425(9) 0.7426(3) 0.0259(6) Uani 1 1 d . . .
N1 N 0.7259(3) 0.26039(10) 0.5014(3) 0.0204(6) Uani 1 1 d . . .
H1N H 0.7576 0.2546 0.4342 0.037(13) Uiso 1 1 d R . .
N2 N 0.4515(4) 0.34699(11) 0.3523(4) 0.0289(8) Uani 1 1 d . . .
C1 C 0.9500(4) 0.11856(12) 0.8004(4) 0.0189(7) Uani 1 1 d . . .
C2 C 0.9111(4) 0.15215(12) 0.8823(4) 0.0222(8) Uani 1 1 d . . .
H2 H 0.8216 0.1621 0.8606 0.027 Uiso 1 1 calc R . .
C3 C 1.0325(4) 0.16730(13) 1.0014(4) 0.0249(9) Uani 1 1 d . . .
H3 H 1.0369 0.1891 1.0718 0.030 Uiso 1 1 calc R . .
C4 C 1.1472(4) 0.14357(12) 0.9957(4) 0.0254(9) Uani 1 1 d . . .
H4 H 1.2393 0.1472 1.0618 0.031 Uiso 1 1 calc R . .
C5 C 1.0977(4) 0.11343(12) 0.8726(4) 0.0218(8) Uani 1 1 d . . .
H5 H 1.1512 0.0938 0.8436 0.026 Uiso 1 1 calc R . .
C6 C 0.9477(4) 0.23620(12) 0.6785(4) 0.0172(7) Uani 1 1 d . . .
C7 C 1.0689(4) 0.25026(12) 0.8026(4) 0.0209(8) Uani 1 1 d . . .
H7 H 1.0726 0.2709 0.8758 0.025 Uiso 1 1 calc R . .
C8 C 1.1834(4) 0.22698(13) 0.7943(4) 0.0241(8) Uani 1 1 d . . .
H8 H 1.2755 0.2300 0.8612 0.029 Uiso 1 1 calc R . .
C9 C 1.1330(4) 0.19832(13) 0.6660(4) 0.0234(8) Uani 1 1 d . . .
H9 H 1.1861 0.1791 0.6353 0.028 Uiso 1 1 calc R . .
C10 C 0.9874(4) 0.20424(12) 0.5937(4) 0.0201(7) Uani 1 1 d . . .
H10 H 0.9283 0.1899 0.5065 0.024 Uiso 1 1 calc R . .
C11 C 0.8066(4) 0.25386(12) 0.6455(4) 0.0196(7) Uani 1 1 d . . .
C12 C 0.7865(4) 0.03530(12) 0.7176(4) 0.0206(8) Uani 1 1 d . . .
C13 C 0.8349(5) 0.02820(14) 0.8681(4) 0.0278(9) Uani 1 1 d . . .
H13 H 0.9003 0.0484 0.9333 0.033 Uiso 1 1 calc R . .
C14 C 0.7863(5) -0.00878(15) 0.9221(5) 0.0349(10) Uani 1 1 d . . .
H14 H 0.8184 -0.0133 1.0231 0.042 Uiso 1 1 calc R . .
C15 C 0.6894(5) -0.03893(14) 0.8242(5) 0.0352(10) Uani 1 1 d . . .
H15 H 0.6551 -0.0634 0.8596 0.042 Uiso 1 1 calc R . .
C16 C 0.6439(5) -0.03264(14) 0.6743(5) 0.0354(10) Uani 1 1 d . . .
H16 H 0.5804 -0.0533 0.6092 0.042 Uiso 1 1 calc R . .
C17 C 0.6923(5) 0.00435(14) 0.6207(5) 0.0299(9) Uani 1 1 d . . .
H17 H 0.6616 0.0084 0.5196 0.036 Uiso 1 1 calc R . .
C18 C 0.6849(4) 0.11762(12) 0.5399(4) 0.0197(8) Uani 1 1 d . . .
C19 C 0.5897(4) 0.12599(14) 0.5995(4) 0.0281(9) Uani 1 1 d . . .
H19 H 0.6076 0.1153 0.6935 0.034 Uiso 1 1 calc R . .
C20 C 0.4690(4) 0.15005(15) 0.5192(4) 0.0303(9) Uani 1 1 d . . .
H20 H 0.4062 0.1557 0.5596 0.036 Uiso 1 1 calc R . .
C21 C 0.4412(4) 0.16578(14) 0.3789(5) 0.0300(9) Uani 1 1 d . . .
H21 H 0.3593 0.1817 0.3246 0.036 Uiso 1 1 calc R . .
C22 C 0.5360(5) 0.15776(14) 0.3195(4) 0.0306(9) Uani 1 1 d . . .
H22 H 0.5178 0.1685 0.2254 0.037 Uiso 1 1 calc R . .
C23 C 0.6574(4) 0.13384(13) 0.3995(4) 0.0255(8) Uani 1 1 d . . .
H23 H 0.7206 0.1286 0.3593 0.031 Uiso 1 1 calc R . .
C24 C 0.5851(4) 0.27816(13) 0.4498(4) 0.0229(8) Uani 1 1 d . . .
H24A H 0.5438 0.2655 0.5119 0.028 Uiso 1 1 calc R . .
H24B H 0.5317 0.2668 0.3506 0.028 Uiso 1 1 calc R . .
C25 C 0.5738(4) 0.33056(13) 0.4492(4) 0.0210(8) Uani 1 1 d . . .
C26 C 0.4334(5) 0.39297(15) 0.3469(6) 0.0380(11) Uani 1 1 d . . .
H26 H 0.3494 0.4046 0.2789 0.046 Uiso 1 1 calc R . .
C27 C 0.5306(6) 0.42439(15) 0.4350(6) 0.0399(12) Uani 1 1 d . . .
H27 H 0.5123 0.4562 0.4278 0.048 Uiso 1 1 calc R . .
C28 C 0.6565(5) 0.40705(14) 0.5347(5) 0.0346(10) Uani 1 1 d . . .
H28 H 0.7253 0.4271 0.5958 0.041 Uiso 1 1 calc R . .
C29 C 0.6786(4) 0.35940(13) 0.5422(4) 0.0253(8) Uani 1 1 d . . .
H29 H 0.7622 0.3470 0.6086 0.030 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'
Fe Fe 0.3463 0.8444 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P Hg Br1 137.91(2) . . ?
P Hg Br2 103.80(2) . . ?
Br1 Hg Br2 106.850(15) . . ?
P Hg Br2 103.36(2) . 3_756 ?
Br1 Hg Br2 104.374(14) . 3_756 ?
Br2 Hg Br2 90.734(12) . 3_756 ?
Hg Br2 Hg 89.266(12) . 3_756 ?
C1 Fe C6 124.74(15) . . ?
C1 Fe C7 159.23(15) . . ?
C6 Fe C7 40.92(15) . . ?
C1 Fe C2 41.47(14) . . ?
C6 Fe C2 107.85(15) . . ?
C7 Fe C2 120.89(15) . . ?
C1 Fe C5 41.46(15) . . ?
C6 Fe C5 162.05(14) . . ?
C7 Fe C5 156.09(16) . . ?
C2 Fe C5 69.29(15) . . ?
C1 Fe C8 159.61(15) . . ?
C6 Fe C8 68.45(15) . . ?
C7 Fe C8 40.83(15) . . ?
C2 Fe C8 156.21(15) . . ?
C5 Fe C8 121.52(16) . . ?
C1 Fe C4 68.80(15) . . ?
C6 Fe C4 156.43(14) . . ?
C7 Fe C4 119.53(15) . . ?
C2 Fe C4 68.32(16) . . ?
C5 Fe C4 40.46(14) . . ?
C8 Fe C4 105.20(16) . . ?
C1 Fe C3 68.79(15) . . ?
C6 Fe C3 121.56(15) . . ?
C7 Fe C3 104.42(15) . . ?
C2 Fe C3 40.32(16) . . ?
C5 Fe C3 68.46(15) . . ?
C8 Fe C3 120.07(16) . . ?
C4 Fe C3 40.48(16) . . ?
C1 Fe C10 110.35(14) . . ?
C6 Fe C10 40.92(14) . . ?
C7 Fe C10 68.83(15) . . ?
C2 Fe C10 125.38(16) . . ?
C5 Fe C10 125.36(14) . . ?
C8 Fe C10 68.19(15) . . ?
C4 Fe C10 159.72(16) . . ?
C3 Fe C10 159.54(16) . . ?
C1 Fe C9 124.91(14) . . ?
C6 Fe C9 68.51(14) . . ?
C7 Fe C9 68.82(15) . . ?
C2 Fe C9 161.86(15) . . ?
C5 Fe C9 108.37(15) . . ?
C8 Fe C9 40.68(15) . . ?
C4 Fe C9 122.33(17) . . ?
C3 Fe C9 157.01(16) . . ?
C10 Fe C9 40.36(15) . . ?
C1 P C12 105.91(16) . . ?
C1 P C18 108.89(16) . . ?
C12 P C18 105.41(17) . . ?
C1 P Hg 108.93(12) . . ?
C12 P Hg 115.95(12) . . ?
C18 P Hg 111.43(12) . . ?
C11 N1 C24 121.8(3) . . ?
C11 N1 H1N 120.7 . . ?
C24 N1 H1N 117.5 . . ?
C26 N2 C25 117.3(4) . . ?
C2 C1 C5 107.4(3) . . ?
C2 C1 P 128.9(3) . . ?
C5 C1 P 123.6(3) . . ?
C2 C1 Fe 69.8(2) . . ?
C5 C1 Fe 69.9(2) . . ?
P C1 Fe 128.57(18) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 Fe 70.5(2) . . ?
C1 C2 Fe 68.7(2) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.3 . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 Fe 69.1(2) . . ?
C4 C3 Fe 69.8(2) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 126.9 . . ?
C5 C4 C3 108.5(4) . . ?
C5 C4 Fe 69.1(2) . . ?
C3 C4 Fe 69.8(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe C4 H4 126.9 . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 Fe 70.4(2) . . ?
C1 C5 Fe 68.6(2) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe C5 H5 126.4 . . ?
C7 C6 C10 108.3(3) . . ?
C7 C6 C11 124.0(3) . . ?
C10 C6 C11 127.7(3) . . ?
C7 C6 Fe 69.6(2) . . ?
C10 C6 Fe 70.4(2) . . ?
C11 C6 Fe 127.0(2) . . ?
C6 C7 C8 107.5(3) . . ?
C6 C7 Fe 69.5(2) . . ?
C8 C7 Fe 70.0(2) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 H7 126.3 . . ?
Fe C7 H7 125.8 . . ?
C7 C8 C9 108.4(3) . . ?
C7 C8 Fe 69.1(2) . . ?
C9 C8 Fe 70.0(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 126.7 . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 Fe 69.8(2) . . ?
C8 C9 Fe 69.3(2) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe C9 H9 126.4 . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe 69.8(2) . . ?
C6 C10 Fe 68.70(19) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 127.0 . . ?
O C11 N1 122.2(3) . . ?
O C11 C6 123.1(3) . . ?
N1 C11 C6 114.6(3) . . ?
C17 C12 C13 119.7(4) . . ?
C17 C12 P 119.0(3) . . ?
C13 C12 P 121.3(3) . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 119.4(4) . . ?
C23 C18 P 120.6(3) . . ?
C19 C18 P 120.0(3) . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C18 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
N1 C24 C25 114.8(3) . . ?
N1 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
N1 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
N2 C25 C29 122.5(4) . . ?
N2 C25 C24 113.9(3) . . ?
C29 C25 C24 123.6(3) . . ?
N2 C26 C27 124.6(4) . . ?
N2 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C28 117.7(4) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C25 118.9(4) . . ?
C28 C29 H29 120.5 . . ?
C25 C29 H29 120.5 . . ?
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
Hg P 2.4291(9) . ?
Hg Br1 2.4929(4) . ?
Hg Br2 2.7857(4) . ?
Hg Br2 2.8077(4) 3_756 ?
Br2 Hg 2.8077(4) 3_756 ?
Fe C1 2.020(4) . ?
Fe C6 2.034(3) . ?
Fe C7 2.035(3) . ?
Fe C2 2.035(4) . ?
Fe C5 2.037(3) . ?
Fe C8 2.047(4) . ?
Fe C4 2.054(4) . ?
Fe C3 2.054(3) . ?
Fe C10 2.056(3) . ?
Fe C9 2.056(4) . ?
P C1 1.785(4) . ?
P C12 1.810(4) . ?
P C18 1.815(4) . ?
O C11 1.241(4) . ?
N1 C11 1.346(5) . ?
N1 C24 1.457(5) . ?
N1 H1N 0.8862 . ?
N2 C26 1.333(5) . ?
N2 C25 1.341(5) . ?
C1 C2 1.436(5) . ?
C1 C5 1.436(5) . ?
C2 C3 1.409(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.421(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.422(5) . ?
C6 C10 1.430(5) . ?
C6 C11 1.485(5) . ?
C7 C8 1.424(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.427(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.419(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C17 1.386(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.390(5) . ?
C18 C19 1.397(5) . ?
C19 C20 1.381(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.511(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C29 1.387(5) . ?
C26 C27 1.377(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
