#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:00:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178929 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/58/4115886.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_4115886
loop_
_publ_author_name
'F. Albert Cotton'
'Elizabeth A. Hillard'
'Carlos A. Murillo'
'Hong-Cai Zhou'
_publ_section_title
;
 After 155 Years, A Crystalline Chromium Carboxylate with a Supershort
 Cr-Cr Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              416
_journal_page_last               417
_journal_paper_doi               10.1021/ja993755i
_journal_volume                  122
_journal_year                    2000
_chemical_compound_source        synthesized
_chemical_formula_moiety         'Cr2 (C16 H23 O2)4'
_chemical_formula_structural     'Cr2 (TiPBA)4'
_chemical_formula_sum            'C64 H92 Cr2 O8'
_chemical_formula_weight         1093.38
_chemical_name_common            none
_chemical_name_systematic
;
 Tetrakis(2,4,6-triisopropylbenzoicactato)dichromium(II)
;
_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
_cell_angle_alpha                70.8990(10)
_cell_angle_beta                 70.6910(10)
_cell_angle_gamma                76.1150(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7448(6)
_cell_length_b                   11.7879(7)
_cell_length_c                   14.6524(11)
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.339
_cell_volume                     1484.52(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measurement_device       'Smart CCD'
_diffrn_measurement_method       'ω 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26200
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.212
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_obs          0.0590
_refine_ls_shift/esd_max         0.085
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1092P)²+0.3057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1597
_refine_ls_wR_factor_obs         0.1519
_reflns_number_observed          6052
_reflns_number_total             6989
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja993755i_2.cif
_cod_data_source_block           xl_compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+0.3057P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+0.3057P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1484.5(2)
_cod_database_code               4115886
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
Cr1 Cr 0.91060(3) 0.54995(2) 0.52977(2) 0.01867(12) Uani 1 d
O11 O 0.97799(13) 0.37521(11) 0.41796(9) 0.0214(3) Uani 1 d
O12 O 0.77849(13) 0.49051(11) 0.48389(9) 0.0205(3) Uani 1 d
O21 O 1.06861(13) 0.31238(10) 0.59333(9) 0.0211(3) Uani 1 d
O22 O 0.86213(13) 0.42018(11) 0.65763(9) 0.0211(3) Uani 1 d
C101 C 0.8402(2) 0.41016(15) 0.43771(12) 0.0206(3) Uani 1 d
C102 C 0.7464(2) 0.35353(15) 0.40664(13) 0.0203(3) Uani 1 d
C103 C 0.7586(2) 0.3756(2) 0.30453(13) 0.0220(3) Uani 1 d
C104 C 0.6663(2) 0.3238(2) 0.27865(13) 0.0237(4) Uani 1 d
H4C H 0.6733(27) 0.3302(23) 0.2133(20) 0.037(6) Uiso 1 d
C105 C 0.5659(2) 0.2512(2) 0.35114(13) 0.0226(3) Uani 1 d
C106 C 0.5585(2) 0.2305(2) 0.45231(14) 0.0234(3) Uani 1 d
H6 H 0.4878(25) 0.1780(20) 0.5039(17) 0.027(5) Uiso 1 d
C107 C 0.6466(2) 0.2803(2) 0.48201(13) 0.0224(3) Uani 1 d
C108 C 0.8692(2) 0.4518(2) 0.22269(14) 0.0253(4) Uani 1 d
H8 H 0.9028(25) 0.4988(20) 0.2537(17) 0.027(5) Uiso 1 d
C109 C 1.0000(2) 0.3698(2) 0.1725(2) 0.0348(4) Uani 1 d
H9C H 0.9715(28) 0.3318(23) 0.1425(19) 0.033(6) Uiso 1 d
H9B H 1.0748(35) 0.4088(28) 0.1264(24) 0.057(8) Uiso 1 d
H9A H 1.0550(29) 0.3112(24) 0.2205(20) 0.041(7) Uiso 1 d
C110 C 0.8002(2) 0.5485(2) 0.1452(2) 0.0321(4) Uani 1 d
H10C H 0.8674(32) 0.6018(25) 0.0992(22) 0.045(7) Uiso 1 d
H10B H 0.7687(31) 0.5102(27) 0.1105(23) 0.048(8) Uiso 1 d
H10A H 0.7147(32) 0.5952(25) 0.1801(22) 0.044(7) Uiso 1 d
C111 C 0.4624(2) 0.1947(2) 0.32617(14) 0.0241(4) Uani 1 d
H11 H 0.4646(23) 0.1124(20) 0.3659(17) 0.021(5) Uiso 1 d
C112 C 0.5035(2) 0.1936(2) 0.21689(15) 0.0301(4) Uani 1 d
H12C H 0.6089(27) 0.1565(21) 0.1923(18) 0.030(6) Uiso 1 d
H12B H 0.4892(27) 0.2779(24) 0.1739(19) 0.034(6) Uiso 1 d
H12A H 0.4373(32) 0.1550(25) 0.2060(21) 0.046(7) Uiso 1 d
C113 C 0.3041(2) 0.2590(2) 0.3579(2) 0.0317(4) Uani 1 d
H13A H 0.3007(33) 0.3408(29) 0.3167(24) 0.055(8) Uiso 1 d
H13C H 0.2721(27) 0.2530(22) 0.4353(20) 0.034(6) Uiso 1 d
H13B H 0.2403(36) 0.2211(29) 0.3469(25) 0.062(9) Uiso 1 d
C114 C 0.6344(2) 0.2553(2) 0.59307(13) 0.0246(4) Uani 1 d
H14 H 0.7265(23) 0.2702(19) 0.5934(16) 0.019(5) Uiso 1 d
C115 C 0.5043(3) 0.3405(2) 0.6408(2) 0.0360(5) Uani 1 d
H15C H 0.4117(28) 0.3178(22) 0.6345(18) 0.034(6) Uiso 1 d
H15B H 0.5053(27) 0.3179(23) 0.7086(21) 0.035(6) Uiso 1 d
H15A H 0.5186(28) 0.4231(25) 0.6090(20) 0.038(7) Uiso 1 d
C116 C 0.6188(2) 0.1231(2) 0.6520(2) 0.0328(4) Uani 1 d
H16C H 0.6315(27) 0.1134(22) 0.7156(20) 0.036(6) Uiso 1 d
H16B H 0.5189(30) 0.1019(24) 0.6574(20) 0.040(7) Uiso 1 d
H16A H 0.6993(35) 0.0654(28) 0.6151(24) 0.060(9) Uiso 1 d
C201 C 0.9512(2) 0.3214(2) 0.66344(12) 0.0207(3) Uani 1 d
C202 C 0.9154(2) 0.2136(2) 0.75150(13) 0.0221(3) Uani 1 d
C203 C 0.9634(2) 0.0940(2) 0.73842(13) 0.0235(3) Uani 1 d
C204 C 0.9236(2) -0.0037(2) 0.82103(15) 0.0279(4) Uani 1 d
H4A H 0.9527(30) -0.0823(26) 0.8149(21) 0.045(7) Uiso 1 d
C205 C 0.8389(2) 0.0098(2) 0.91469(14) 0.0287(4) Uani 1 d
C206 C 0.7937(2) 0.1269(2) 0.92588(14) 0.0291(4) Uani 1 d
H6A H 0.7314(29) 0.1445(23) 0.9881(21) 0.040(7) Uiso 1 d
C207 C 0.8302(2) 0.2299(2) 0.84660(14) 0.0250(4) Uani 1 d
C208 C 1.0601(2) 0.0654(2) 0.64014(14) 0.0255(4) Uani 1 d
H8A H 1.0417(23) 0.1329(20) 0.5851(17) 0.023(5) Uiso 1 d
C209 C 1.2227(2) 0.0541(2) 0.6344(2) 0.0314(4) Uani 1 d
H9F H 1.2414(27) 0.1268(23) 0.6413(18) 0.033(6) Uiso 1 d
H9E H 1.2847(26) 0.0393(21) 0.5721(19) 0.030(6) Uiso 1 d
H9D H 1.2395(29) -0.0133(25) 0.6926(21) 0.044(7) Uiso 1 d
C210 C 1.0342(2) -0.0513(2) 0.6269(2) 0.0320(4) Uani 1 d
H12F H 1.0862(33) -0.0553(27) 0.5561(24) 0.053(8) Uiso 1 d
H12E H 1.0777(28) -0.1262(24) 0.6702(20) 0.040(7) Uiso 1 d
H10D H 0.9268(28) -0.0509(21) 0.6421(18) 0.033(6) Uiso 1 d
C211 C 0.7973(2) -0.1034(2) 0.99988(15) 0.0317(4) Uani 1 d
H11 H 0.8867(40) -0.1676(33) 1.0068(28) 0.079(11) Uiso 1 d
C212 C 0.6766(3) -0.1499(3) 0.9840(2) 0.0539(7) Uani 1 d
H12E H 0.6479(35) -0.2226(31) 1.0415(26) 0.066(9) Uiso 1 d
H12F H 0.5932(33) -0.0860(30) 0.9915(23) 0.052(8) Uiso 1 d
C213 C 0.7615(4) -0.0875(2) 1.1036(2) 0.0517(7) Uani 1 d
H13E H 0.7514(32) -0.1677(28) 1.1541(23) 0.053(8) Uiso 1 d
H13D H 0.8372(40) -0.0576(33) 1.1051(27) 0.072(10) Uiso 1 d
C214 C 0.7786(2) 0.3534(2) 0.86943(14) 0.0270(4) Uani 1 d
H14A H 0.8401(23) 0.4113(19) 0.8183(16) 0.019(5) Uiso 1 d
C215 C 0.7924(3) 0.3502(2) 0.9713(2) 0.0372(5) Uani 1 d
H15F H 0.7345(28) 0.3064(23) 1.0212(20) 0.030(6) Uiso 1 d
H15E H 0.7672(28) 0.4285(25) 0.9750(19) 0.037(6) Uiso 1 d
H15D H 0.8832(38) 0.3206(29) 0.9805(25) 0.061(9) Uiso 1 d
C216 C 0.6200(3) 0.4004(2) 0.8644(2) 0.0379(5) Uani 1 d
H16F H 0.5633(27) 0.3471(23) 0.9088(20) 0.032(6) Uiso 1 d
H16E H 0.5885(30) 0.4771(26) 0.8763(21) 0.046(7) Uiso 1 d
H16D H 0.6023(29) 0.4078(24) 0.7972(21) 0.042(7) Uiso 1 d
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'
Cr Cr 0.3209 0.6236 '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
Cr1 Cr1 O12 94.68(4) 2_766 .
Cr1 Cr1 O21 93.37(4) 2_766 2_766
O12 Cr1 O21 89.15(5) . 2_766
Cr1 Cr1 O22 93.39(4) 2_766 .
O12 Cr1 O22 87.28(5) . .
O21 Cr1 O22 172.58(5) 2_766 .
Cr1 Cr1 O11 92.51(4) 2_766 2_766
O12 Cr1 O11 172.76(5) . 2_766
O21 Cr1 O11 89.63(5) 2_766 2_766
O22 Cr1 O11 93.11(5) . 2_766
C101 O11 Cr1 115.67(11) . 2_766
C101 O12 Cr1 114.98(11) . .
C201 O21 Cr1 116.37(11) . 2_766
C201 O22 Cr1 116.09(11) . .
O12 C101 O11 122.1(2) . .
O12 C101 C102 118.55(15) . .
O11 C101 C102 119.37(14) . .
C103 C102 C107 121.7(2) . .
C103 C102 C101 119.79(15) . .
C107 C102 C101 118.48(15) . .
C102 C103 C104 118.1(2) . .
C102 C103 C108 121.9(2) . .
C104 C103 C108 120.0(2) . .
C105 C104 C103 121.8(2) . .
C105 C104 H4C 115.7(16) . .
C103 C104 H4C 122.3(16) . .
C104 C105 C106 118.2(2) . .
C104 C105 C111 123.4(2) . .
C106 C105 C111 118.4(2) . .
C107 C106 C105 122.3(2) . .
C107 C106 H6 119.5(13) . .
C105 C106 H6 118.2(13) . .
C106 C107 C102 117.9(2) . .
C106 C107 C114 120.4(2) . .
C102 C107 C114 121.7(2) . .
C103 C108 C110 112.6(2) . .
C103 C108 C109 110.3(2) . .
C110 C108 C109 111.3(2) . .
C103 C108 H8 108.2(13) . .
C110 C108 H8 104.0(13) . .
C109 C108 H8 110.3(13) . .
C108 C109 H9C 110.3(17) . .
C108 C109 H9B 115.2(19) . .
H9C C109 H9B 107.1(25) . .
C108 C109 H9A 113.2(15) . .
H9C C109 H9A 110.7(22) . .
H9B C109 H9A 99.8(24) . .
C108 C110 H10C 111.7(17) . .
C108 C110 H10B 109.0(18) . .
H10C C110 H10B 110.1(24) . .
C108 C110 H10A 108.7(17) . .
H10C C110 H10A 109.1(23) . .
H10B C110 H10A 108.1(23) . .
C112 C111 C105 114.6(2) . .
C112 C111 C113 110.4(2) . .
C105 C111 C113 109.53(15) . .
C112 C111 H11 107.4(13) . .
C105 C111 H11 107.5(13) . .
C113 C111 H11 107.1(13) . .
C111 C112 H12C 112.5(13) . .
C111 C112 H12B 109.8(14) . .
H12C C112 H12B 108.4(19) . .
C111 C112 H12A 111.0(17) . .
H12C C112 H12A 111.5(20) . .
H12B C112 H12A 103.2(21) . .
C111 C113 H13A 107.4(18) . .
C111 C113 H13C 110.5(13) . .
H13A C113 H13C 112.9(22) . .
C111 C113 H13B 109.6(20) . .
H13A C113 H13B 109.1(26) . .
H13C C113 H13B 107.3(23) . .
C107 C114 C116 112.9(2) . .
C107 C114 C115 110.2(2) . .
C116 C114 C115 109.9(2) . .
C107 C114 H14 104.1(13) . .
C116 C114 H14 107.7(12) . .
C115 C114 H14 111.9(12) . .
C114 C115 H15C 104.9(14) . .
C114 C115 H15B 103.9(15) . .
H15C C115 H15B 110.8(20) . .
C114 C115 H15A 110.3(16) . .
H15C C115 H15A 114.9(20) . .
H15B C115 H15A 111.3(22) . .
C114 C116 H16C 106.1(15) . .
C114 C116 H16B 111.7(15) . .
H16C C116 H16B 112.5(21) . .
C114 C116 H16A 109.9(17) . .
H16C C116 H16A 110.2(22) . .
H16B C116 H16A 106.4(22) . .
O21 C201 O22 120.3(2) . .
O21 C201 C202 119.62(15) . .
O22 C201 C202 120.05(15) . .
C207 C202 C203 120.0(2) . .
C207 C202 C201 120.2(2) . .
C203 C202 C201 119.8(2) . .
C204 C203 C202 118.2(2) . .
C204 C203 C208 117.4(2) . .
C202 C203 C208 124.5(2) . .
C205 C204 C203 123.0(2) . .
C205 C204 H4A 116.8(17) . .
C203 C204 H4A 120.2(17) . .
C204 C205 C206 117.9(2) . .
C204 C205 C211 118.9(2) . .
C206 C205 C211 123.2(2) . .
C205 C206 C207 122.5(2) . .
C205 C206 H6A 123.1(15) . .
C207 C206 H6A 114.3(15) . .
C206 C207 C202 118.4(2) . .
C206 C207 C214 117.5(2) . .
C202 C207 C214 124.0(2) . .
C203 C208 C209 109.7(2) . .
C203 C208 C210 113.7(2) . .
C209 C208 C210 108.9(2) . .
C203 C208 H8A 108.5(13) . .
C209 C208 H8A 106.4(13) . .
C210 C208 H8A 109.4(13) . .
C208 C209 H9F 110.1(15) . .
C208 C209 H9E 110.8(14) . .
H9F C209 H9E 109.8(20) . .
C208 C209 H9D 105.9(16) . .
H9F C209 H9D 108.2(21) . .
H9E C209 H9D 111.9(20) . .
C208 C210 H12F 108.9(17) . .
C208 C210 H12E 112.5(15) . .
H12F C210 H12E 105.2(22) . .
C208 C210 H10D 109.4(14) . .
H12F C210 H10D 111.0(22) . .
H12E C210 H10D 109.8(20) . .
C213 C211 C212 113.2(2) . .
C213 C211 C205 114.3(2) . .
C212 C211 C205 109.3(2) . .
C213 C211 H11 95.0(21) . .
C212 C211 H11 112.9(20) . .
C205 C211 H11 111.5(21) . .
C211 C212 H12E 108.6(18) . .
C211 C212 H12F 103.9(17) . .
H12E C212 H12F 106.0(26) . .
C211 C213 H13E 109.4(18) . .
C211 C213 H13D 106.7(23) . .
H13E C213 H13D 110.1(27) . .
C207 C214 C216 110.5(2) . .
C207 C214 C215 112.7(2) . .
C216 C214 C215 110.0(2) . .
C207 C214 H14A 108.6(12) . .
C216 C214 H14A 107.6(12) . .
C215 C214 H14A 107.2(12) . .
C214 C215 H15F 113.1(16) . .
C214 C215 H15E 105.6(16) . .
H15F C215 H15E 108.7(23) . .
C214 C215 H15D 114.9(21) . .
H15F C215 H15D 104.8(26) . .
H15E C215 H15D 109.6(25) . .
C214 C216 H16F 108.6(16) . .
C214 C216 H16E 111.1(17) . .
H16F C216 H16E 111.2(23) . .
C214 C216 H16D 114.8(15) . .
H16F C216 H16D 104.1(21) . .
H16E C216 H16D 106.9(22) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 Cr1 1.9663(5) 2_766
Cr1 O12 1.9783(12) .
Cr1 O21 1.9820(12) 2_766
Cr1 O22 1.9897(12) .
Cr1 O11 1.9988(12) 2_766
O11 C101 1.270(2) .
O11 Cr1 1.9988(12) 2_766
O12 C101 1.262(2) .
O21 C201 1.270(2) .
O21 Cr1 1.9820(12) 2_766
O22 C201 1.270(2) .
C101 C102 1.501(2) .
C102 C103 1.401(2) .
C102 C107 1.407(2) .
C103 C104 1.403(2) .
C103 C108 1.520(2) .
C104 C105 1.392(3) .
C104 H4C 0.92(3) .
C105 C106 1.401(2) .
C105 C111 1.523(2) .
C106 C107 1.389(2) .
C106 H6 0.99(2) .
C107 C114 1.524(2) .
C108 C110 1.527(3) .
C108 C109 1.534(3) .
C108 H8 0.99(2) .
C109 H9C 0.86(3) .
C109 H9B 0.91(3) .
C109 H9A 1.01(3) .
C110 H10C 0.95(3) .
C110 H10B 0.94(3) .
C110 H10A 0.97(3) .
C111 C112 1.520(3) .
C111 C113 1.537(3) .
C111 H11 0.95(2) .
C112 H12C 1.01(2) .
C112 H12B 0.99(3) .
C112 H12A 0.95(3) .
C113 H13A 0.96(3) .
C113 H13C 1.05(3) .
C113 H13B 0.93(3) .
C114 C116 1.531(3) .
C114 C115 1.539(3) .
C114 H14 0.96(2) .
C115 H15C 1.04(3) .
C115 H15B 0.94(3) .
C115 H15A 0.95(3) .
C116 H16C 0.95(3) .
C116 H16B 1.03(3) .
C116 H16A 1.04(3) .
C201 C202 1.498(2) .
C202 C207 1.415(2) .
C202 C203 1.431(2) .
C203 C204 1.391(3) .
C203 C208 1.531(2) .
C204 C205 1.386(3) .
C204 H4A 0.93(3) .
C205 C206 1.392(3) .
C205 C211 1.529(3) .
C206 C207 1.400(3) .
C206 H6A 0.97(3) .
C207 C214 1.529(3) .
C208 C209 1.534(3) .
C208 C210 1.538(3) .
C208 H8A 0.96(2) .
C209 H9F 0.96(3) .
C209 H9E 0.96(2) .
C209 H9D 0.99(3) .
C210 H12F 1.00(3) .
C210 H12E 1.00(3) .
C210 H10D 0.99(2) .
C211 C213 1.507(3) .
C211 C212 1.521(3) .
C211 H11 1.02(4) .
C212 H12E 1.00(3) .
C212 H12F 0.97(3) .
C213 H13E 0.99(3) .
C213 H13D 0.90(4) .
C214 C216 1.529(3) .
C214 C215 1.531(3) .
C214 H14A 0.98(2) .
C215 H15F 0.86(3) .
C215 H15E 0.91(3) .
C215 H15D 0.91(3) .
C216 H16F 0.89(3) .
C216 H16E 0.94(3) .
C216 H16D 1.03(3) .
