#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:52:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178795 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/49/4104964.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_4104964
loop_
_publ_author_name
'W. Alexander Merrill'
'Troy A. Stich'
'Marcin Brynda'
'Gregory J. Yeagle'
'James C. Fettinger'
'Raymond De Hont'
'William M. Reiff'
'Charles E. Schulz'
'R. David Britt'
'Philip P. Power'
_publ_section_title
;
 Direct Spectroscopic Observation of Large Quenching of First-Order
 Orbital Angular Momentum with Bending in Monomeric, Two-Coordinate Fe(II)
 Primary Amido Complexes and the Profound Magnetic Effects of the Absence
 of Jahn- and Renner-Teller Distortions in Rigorously Linear Coordination
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12693
_journal_page_last               12702
_journal_paper_doi               10.1021/ja903439t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C72 H100 Fe N2'
_chemical_formula_sum            'C72 H100 Fe N2'
_chemical_formula_weight         1049.39
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9432(9)
_cell_length_b                   17.7150(12)
_cell_length_c                   14.6698(10)
_cell_measurement_reflns_used    5636
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.75
_cell_volume                     3092.6(4)
_computing_cell_refinement       'SAINT (7.16b) (Bruker, 2004)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.16b) (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'ω and φ'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27551
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8894
_exptl_absorpt_correction_type   'empirical, SADABS (multi-scan)'
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0442
_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)+(0.0591P)²+1.6529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5324
_reflns_number_total             7087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903439t_si_002.cif
_cod_data_source_block           1241ffmi
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4104964
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
Fe1 Fe 0.5000 1.0000 0.0000 0.01840(10) Uani 1 2 d S
N1 N 0.46946(12) 0.97576(8) 0.11324(10) 0.0170(3) Uani 1 1 d .
H1 H 0.421(2) 1.0005(12) 0.1226(17) 0.029(6) Uiso 1 1 d .
C1 C 0.51915(13) 0.92305(9) 0.18693(12) 0.0145(3) Uani 1 1 d .
C2 C 0.60630(13) 0.87686(9) 0.18259(12) 0.0147(3) Uani 1 1 d .
C3 C 0.65695(14) 0.82250(10) 0.25485(12) 0.0176(3) Uani 1 1 d .
H3 H 0.7152 0.7921 0.2504 0.021(5) Uiso 1 1 calc R
C4 C 0.62422(14) 0.81176(10) 0.33333(12) 0.0186(3) Uani 1 1 d .
H4 H 0.6586 0.7741 0.3819 0.029(6) Uiso 1 1 calc R
C5 C 0.53998(14) 0.85751(10) 0.33900(12) 0.0176(3) Uani 1 1 d .
H5 H 0.5174 0.8510 0.3928 0.014(5) Uiso 1 1 calc R
C6 C 0.48746(13) 0.91267(9) 0.26839(12) 0.0150(3) Uani 1 1 d .
C7 C 0.64725(13) 0.88439(9) 0.10067(12) 0.0147(3) Uani 1 1 d .
C8 C 0.61949(13) 0.82826(9) 0.02621(12) 0.0159(3) Uani 1 1 d .
C9 C 0.67609(14) 0.82724(10) -0.03702(12) 0.0171(3) Uani 1 1 d .
H9 H 0.6557 0.7906 -0.0884 0.016(5) Uiso 1 1 calc R
C10 C 0.76193(13) 0.87830(9) -0.02770(12) 0.0151(3) Uani 1 1 d .
C11 C 0.78418(13) 0.93531(9) 0.04247(12) 0.0158(3) Uani 1 1 d .
H11 H 0.8390 0.9724 0.0469 0.021(5) Uiso 1 1 calc R
C12 C 0.72811(13) 0.93979(9) 0.10701(12) 0.0156(3) Uani 1 1 d .
C13 C 0.53691(14) 0.76503(10) 0.01947(13) 0.0191(3) Uani 1 1 d .
H13 H 0.5003 0.7773 0.0663 0.017(5) Uiso 1 1 calc R
C14 C 0.59987(16) 0.69038(11) 0.05286(16) 0.0290(4) Uani 1 1 d .
H14A H 0.5465 0.6505 0.0506 0.035(6) Uiso 1 1 calc R
H14B H 0.6561 0.6956 0.1208 0.046(7) Uiso 1 1 calc R
H14C H 0.6374 0.6773 0.0086 0.034(6) Uiso 1 1 calc R
C15 C 0.44429(15) 0.75654(11) -0.08406(14) 0.0258(4) Uani 1 1 d .
H15A H 0.4776 0.7415 -0.1308 0.036(6) Uiso 1 1 calc R
H15B H 0.4051 0.8048 -0.1051 0.031(6) Uiso 1 1 calc R
H15C H 0.3908 0.7179 -0.0827 0.039(6) Uiso 1 1 calc R
C16 C 0.82974(14) 0.86626(9) -0.09099(12) 0.0169(3) Uani 1 1 d .
H16 H 0.7762 0.8653 -0.1621 0.020(5) Uiso 1 1 calc R
C17 C 0.88981(15) 0.78979(10) -0.06660(14) 0.0237(4) Uani 1 1 d .
H17A H 0.9321 0.7821 -0.1085 0.034(6) Uiso 1 1 calc R
H17B H 0.8342 0.7494 -0.0791 0.031(6) Uiso 1 1 calc R
H17C H 0.9416 0.7889 0.0033 0.038(6) Uiso 1 1 calc R
C18 C 0.91587(15) 0.92784(10) -0.07899(13) 0.0211(4) Uani 1 1 d .
H18A H 0.9718 0.9280 -0.0105 0.023(5) Uiso 1 1 calc R
H18B H 0.8781 0.9770 -0.0943 0.024(5) Uiso 1 1 calc R
H18C H 0.9533 0.9183 -0.1244 0.031(6) Uiso 1 1 calc R
C19 C 0.76464(14) 0.99800(9) 0.19028(12) 0.0180(3) Uani 1 1 d .
H19 H 0.7019 1.0039 0.2132 0.020(5) Uiso 1 1 calc R
C20 C 0.78855(17) 1.07572(10) 0.15731(15) 0.0265(4) Uani 1 1 d .
H20A H 0.8007 1.1124 0.2105 0.033(6) Uiso 1 1 calc R
H20B H 0.7244 1.0916 0.0978 0.032(6) Uiso 1 1 calc R
H20C H 0.8559 1.0729 0.1424 0.048(7) Uiso 1 1 calc R
C21 C 0.86749(17) 0.96876(12) 0.27818(14) 0.0286(4) Uani 1 1 d .
H21A H 0.9291 0.9593 0.2566 0.049(7) Uiso 1 1 calc R
H21B H 0.8480 0.9217 0.3028 0.038(6) Uiso 1 1 calc R
H21C H 0.8911 1.0066 0.3312 0.031(6) Uiso 1 1 calc R
C22 C 0.39966(14) 0.96026(10) 0.28349(12) 0.0162(3) Uani 1 1 d .
C23 C 0.29165(14) 0.92977(10) 0.26269(12) 0.0185(3) Uani 1 1 d .
C24 C 0.21653(15) 0.97107(11) 0.28916(13) 0.0220(4) Uani 1 1 d .
H24 H 0.1445 0.9504 0.2765 0.029(6) Uiso 1 1 calc R
C25 C 0.24315(15) 1.04140(11) 0.33345(13) 0.0226(4) Uani 1 1 d .
C26 C 0.34849(15) 1.07143(10) 0.35112(13) 0.0206(4) Uani 1 1 d .
H26 H 0.3669 1.1201 0.3801 0.013(4) Uiso 1 1 calc R
C27 C 0.42825(14) 1.03188(10) 0.32732(12) 0.0179(3) Uani 1 1 d .
C28 C 0.25763(15) 0.85369(11) 0.21088(13) 0.0223(4) Uani 1 1 d .
H28 H 0.3231 0.8188 0.2411 0.016(5) Uiso 1 1 calc R
C29 C 0.15671(17) 0.81673(12) 0.22288(16) 0.0303(4) Uani 1 1 d .
H29A H 0.1687 0.8164 0.2931 0.042(7) Uiso 1 1 calc R
H29B H 0.1484 0.7648 0.1981 0.041(7) Uiso 1 1 calc R
H29C H 0.0884 0.8454 0.1850 0.028(6) Uiso 1 1 calc R
C30 C 0.23463(16) 0.86052(11) 0.10056(14) 0.0247(4) Uani 1 1 d .
H30A H 0.1723 0.8957 0.0689 0.022(5) Uiso 1 1 calc R
H30B H 0.2148 0.8108 0.0691 0.027(5) Uiso 1 1 calc R
H30C H 0.3021 0.8794 0.0931 0.033(6) Uiso 1 1 calc R
C31 C 0.15756(17) 1.08018(11) 0.36514(15) 0.0265(4) Uani 1 1 d .
H31 H 0.0811 1.0680 0.3145 0.037(6) Uiso 1 1 calc R
C32 C 0.1690(2) 1.16516(12) 0.37090(18) 0.0362(5) Uani 1 1 d .
H32A H 0.2395 1.1790 0.4256 0.048(7) Uiso 1 1 calc R
H32B H 0.1056 1.1870 0.3823 0.040(6) Uiso 1 1 calc R
H32C H 0.1693 1.1846 0.3085 0.053(8) Uiso 1 1 calc R
C33 C 0.16515(17) 1.04862(12) 0.46483(15) 0.0307(4) Uani 1 1 d .
H33A H 0.2398 1.0593 0.5159 0.036(6) Uiso 1 1 calc R
H33B H 0.1529 0.9939 0.4592 0.045(7) Uiso 1 1 calc R
H33C H 0.1077 1.0725 0.4831 0.048(7) Uiso 1 1 calc R
C34 C 0.54466(14) 1.06570(10) 0.35294(12) 0.0183(3) Uani 1 1 d .
H34 H 0.5932 1.0258 0.3419 0.015(5) Uiso 1 1 calc R
C35 C 0.59846(16) 1.08946(11) 0.46177(13) 0.0244(4) Uani 1 1 d .
H35A H 0.5552 1.1310 0.4735 0.039(6) Uiso 1 1 calc R
H35B H 0.6758 1.1061 0.4776 0.028(6) Uiso 1 1 calc R
H35C H 0.5988 1.0465 0.5040 0.038(6) Uiso 1 1 calc R
C36 C 0.54086(17) 1.13250(11) 0.28580(14) 0.0275(4) Uani 1 1 d .
H36A H 0.5099 1.1159 0.2165 0.031(6) Uiso 1 1 calc R
H36B H 0.6170 1.1521 0.3031 0.028(6) Uiso 1 1 calc R
H36C H 0.4932 1.1723 0.2948 0.040(7) 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'
Fe Fe 0.3463 0.8444 '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
N1 Fe1 N1 179.998(1) 3_675
C1 N1 Fe1 130.06(11) .
C1 N1 H1 112.4(16) .
Fe1 N1 H1 117.5(16) .
N1 C1 C2 119.34(14) .
N1 C1 C6 123.14(14) .
C2 C1 C6 117.53(14) .
C3 C2 C1 120.75(15) .
C3 C2 C7 117.63(14) .
C1 C2 C7 121.62(14) .
C4 C3 C2 121.42(15) .
C4 C3 H3 119.3 .
C2 C3 H3 119.3 .
C5 C4 C3 118.25(15) .
C5 C4 H4 120.9 .
C3 C4 H4 120.9 .
C4 C5 C6 122.09(15) .
C4 C5 H5 119.0 .
C6 C5 H5 119.0 .
C5 C6 C1 119.95(15) .
C5 C6 C22 117.49(14) .
C1 C6 C22 122.55(14) .
C12 C7 C8 119.75(14) .
C12 C7 C2 119.76(14) .
C8 C7 C2 119.61(14) .
C9 C8 C7 118.93(15) .
C9 C8 C13 119.16(15) .
C7 C8 C13 121.68(14) .
C8 C9 C10 122.27(15) .
C8 C9 H9 118.9 .
C10 C9 H9 118.9 .
C11 C10 C9 117.93(15) .
C11 C10 C16 123.53(15) .
C9 C10 C16 118.46(14) .
C10 C11 C12 121.97(15) .
C10 C11 H11 119.0 .
C12 C11 H11 119.0 .
C11 C12 C7 118.89(15) .
C11 C12 C19 119.93(14) .
C7 C12 C19 120.77(14) .
C8 C13 C15 113.13(14) .
C8 C13 C14 110.06(14) .
C15 C13 C14 110.14(15) .
C8 C13 H13 107.8 .
C15 C13 H13 107.8 .
C14 C13 H13 107.8 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C18 C16 C10 113.67(14) .
C18 C16 C17 109.01(14) .
C10 C16 C17 110.04(14) .
C18 C16 H16 108.0 .
C10 C16 H16 108.0 .
C17 C16 H16 108.0 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C12 C19 C20 113.12(14) .
C12 C19 C21 109.78(14) .
C20 C19 C21 110.66(15) .
C12 C19 H19 107.7 .
C20 C19 H19 107.7 .
C21 C19 H19 107.7 .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21A 109.5 .
C19 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C19 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C27 C22 C23 120.23(15) .
C27 C22 C6 119.79(15) .
C23 C22 C6 119.68(15) .
C24 C23 C22 118.65(16) .
C24 C23 C28 120.55(16) .
C22 C23 C28 120.79(15) .
C25 C24 C23 122.20(17) .
C25 C24 H24 118.9 .
C23 C24 H24 118.9 .
C24 C25 C26 118.48(16) .
C24 C25 C31 118.19(16) .
C26 C25 C31 123.26(17) .
C25 C26 C27 121.82(17) .
C25 C26 H26 119.1 .
C27 C26 H26 119.1 .
C26 C27 C22 118.59(16) .
C26 C27 C34 119.72(16) .
C22 C27 C34 121.65(14) .
C23 C28 C30 110.80(15) .
C23 C28 C29 114.37(15) .
C30 C28 C29 109.59(15) .
C23 C28 H28 107.3 .
C30 C28 H28 107.3 .
C29 C28 H28 107.3 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 C25 113.53(16) .
C32 C31 C33 109.99(17) .
C25 C31 C33 110.20(16) .
C32 C31 H31 107.6 .
C25 C31 H31 107.6 .
C33 C31 H31 107.6 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C27 C34 C36 111.54(14) .
C27 C34 C35 111.45(14) .
C36 C34 C35 110.23(15) .
C27 C34 H34 107.8 .
C36 C34 H34 107.8 .
C35 C34 H34 107.8 .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C34 C36 H36A 109.5 .
C34 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C34 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9017(14) 3_675
Fe1 N1 1.9017(14) .
N1 C1 1.381(2) .
N1 H1 0.82(2) .
C1 C2 1.415(2) .
C1 C6 1.420(2) .
C2 C3 1.391(2) .
C2 C7 1.498(2) .
C3 C4 1.387(2) .
C3 H3 0.9500 .
C4 C5 1.387(2) .
C4 H4 0.9500 .
C5 C6 1.391(2) .
C5 H5 0.9500 .
C6 C22 1.500(2) .
C7 C12 1.411(2) .
C7 C8 1.415(2) .
C8 C9 1.390(2) .
C8 C13 1.524(2) .
C9 C10 1.397(2) .
C9 H9 0.9500 .
C10 C11 1.389(2) .
C10 C16 1.523(2) .
C11 C12 1.404(2) .
C11 H11 0.9500 .
C12 C19 1.525(2) .
C13 C15 1.528(2) .
C13 C14 1.529(3) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.520(2) .
C16 C17 1.533(2) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.531(2) .
C19 C21 1.534(3) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.405(2) .
C22 C23 1.416(2) .
C23 C24 1.389(2) .
C23 C28 1.525(3) .
C24 C25 1.385(3) .
C24 H24 0.9500 .
C25 C26 1.390(3) .
C25 C31 1.523(2) .
C26 C27 1.401(2) .
C26 H26 0.9500 .
C27 C34 1.525(2) .
C28 C30 1.531(3) .
C28 C29 1.532(2) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.512(3) .
C31 C33 1.532(3) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C36 1.528(2) .
C34 C35 1.529(2) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
