#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:33:44 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135491.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_4135491
loop_
_publ_author_name
'Liu, Jianguo'
'Song, Heng'
'Wang, Tianlin'
'Jia, Jiong'
'Tong, Qing-Xiao'
'Tung, Chen-Ho'
'Wang, Wenguang'
_publ_section_title
;
 Iron-Catalyzed Regiodivergent Hydrostannation of Alkynes: Intermediacy of
 Fe(IV)--H versus Fe(II)--Vinylidene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11448
_journal_year                    2020
_chemical_formula_moiety         'C28 H41 Fe O P'
_chemical_formula_sum            'C28 H41 Fe O P'
_chemical_formula_weight         480.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3021(2)
_cell_length_b                   15.5176(3)
_cell_length_c                   15.8330(2)
_cell_measurement_reflns_used    7316
_cell_measurement_temperature    172.98(10)
_cell_measurement_theta_max      76.3340
_cell_measurement_theta_min      3.9750
_cell_volume                     2512.07(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -61.00  20.00   1.00    0.10    --  -48.45  60.00-148.00   81
  2  ω   -120.00 -32.00   1.00    0.10    --  -48.45 -60.00  72.00   88
  3  ω    -20.00  64.00   1.00    0.10    --   48.45 -60.00  72.00   84
  4  ω     52.00  77.00   1.00    0.10    --   48.45  60.00-148.00   25
  5  ω   -138.00-113.00   1.00    0.25    --  -86.25 -60.00  72.00   25
  6  ω    -42.00 -16.00   1.00    0.25    --  -86.25  60.00-148.00   26
  7  ω    125.00 152.00   1.00    0.25    --  106.49  60.00-148.00   27
  8  ω     35.00 116.00   1.00    0.25    --  106.49 -60.00  72.00   81
  9  ω   -158.00 -70.00   1.00    0.25    --  -86.25-125.00-180.00   88
 10  ω     94.00 178.00   1.00    0.25    --  106.49  19.00-180.00   84
 11  ω     93.00 126.00   1.00    0.25    --  106.49  57.00 -30.00   33
 12  ω    129.00 178.00   1.00    0.25    --  106.49  57.00 -30.00   49
 13  ω     92.00 177.00   1.00    0.25    --  106.49  57.00-120.00   85
 14  ω     34.00 117.00   1.00    0.25    --  106.49-125.00 -30.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0085812000
_diffrn_orient_matrix_UB_12      0.0554431000
_diffrn_orient_matrix_UB_13      0.0811176000
_diffrn_orient_matrix_UB_21      0.1305056000
_diffrn_orient_matrix_UB_22      -0.0436278000
_diffrn_orient_matrix_UB_23      0.0335366000
_diffrn_orient_matrix_UB_31      0.0747294000
_diffrn_orient_matrix_UB_32      0.0698607000
_diffrn_orient_matrix_UB_33      -0.0437053000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15345
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.585
_diffrn_reflns_theta_min         4.004
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0385P)²+1.8953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4465
_reflns_number_total             4947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11448_si_002.cif
_cod_data_source_block           2
_cod_database_code               4135491
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         FeCPO
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.809
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.56047(3) 0.20240(2) 0.43779(2) 0.01784(10) Uani 1 1 d . . . . .
P1 P 0.76655(5) 0.24387(3) 0.42837(3) 0.01657(12) Uani 1 1 d . . . . .
O1 O 0.58908(15) 0.11213(10) 0.36108(10) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.4242(2) 0.30189(14) 0.46007(14) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.3569(2) 0.23365(17) 0.41438(14) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.3732(2) 0.15749(15) 0.46567(14) 0.0250(5) Uani 1 1 d . . . . .
C4 C 0.4468(2) 0.17909(14) 0.54386(13) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.4832(2) 0.26678(14) 0.54031(13) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.4202(3) 0.39459(17) 0.43457(19) 0.0388(6) Uani 1 1 d . . . . .
H6A H 0.4984 0.4228 0.4599 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.3453 0.4217 0.4537 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.4144 0.3988 0.3737 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.2828(3) 0.2387(3) 0.32661(17) 0.0547(9) Uani 1 1 d . . . . .
H7A H 0.3351 0.2679 0.2893 0.082 Uiso 1 1 calc GR . . . .
H7B H 0.2029 0.2699 0.3288 0.082 Uiso 1 1 calc GR . . . .
H7C H 0.2631 0.1816 0.3056 0.082 Uiso 1 1 calc GR . . . .
C8 C 0.3184(3) 0.07037(19) 0.44044(19) 0.0444(7) Uani 1 1 d . . . . .
H8A H 0.3498 0.0525 0.3886 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.2246 0.0733 0.4320 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.3458 0.0296 0.4846 0.067 Uiso 1 1 calc GR . . . .
C9 C 0.4798(3) 0.12142(17) 0.62004(16) 0.0359(6) Uani 1 1 d . . . . .
H9A H 0.4556 0.0632 0.6049 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.4329 0.1402 0.6654 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.5721 0.1241 0.6382 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.5561(2) 0.31670(18) 0.61225(16) 0.0327(6) Uani 1 1 d . . . . .
H10A H 0.6291 0.2833 0.6377 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.4988 0.3289 0.6542 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.5872 0.3698 0.5909 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.6973(2) 0.11087(13) 0.32362(13) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.7127(2) 0.04863(14) 0.26054(14) 0.0236(5) Uani 1 1 d . . . . .
H12 H 0.6480 0.0074 0.2470 0.028 Uiso 1 1 calc R . . . .
C13 C 0.8226(2) 0.04838(14) 0.21885(14) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.8312 0.0067 0.1777 0.033 Uiso 1 1 calc R . . . .
C14 C 0.9206(2) 0.10948(16) 0.23731(15) 0.0295(5) Uani 1 1 d . . . . .
H14 H 0.9936 0.1095 0.2081 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9083(2) 0.17039(15) 0.29985(15) 0.0268(5) Uani 1 1 d . . . . .
H15 H 0.9737 0.2113 0.3126 0.032 Uiso 1 1 calc R . . . .
C16 C 0.7987(2) 0.17100(13) 0.34395(13) 0.0190(4) Uani 1 1 d . . . . .
C17 C 0.8105(2) 0.35244(13) 0.39338(13) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.8987 0.3495 0.3762 0.023 Uiso 1 1 calc R . . . .
C18 C 0.8127(2) 0.41815(13) 0.46558(13) 0.0206(4) Uani 1 1 d . . . . .
H18A H 0.7285 0.4182 0.4872 0.025 Uiso 1 1 calc R . . . .
H18B H 0.8787 0.4017 0.5117 0.025 Uiso 1 1 calc R . . . .
C19 C 0.8422(2) 0.50878(14) 0.43509(15) 0.0261(5) Uani 1 1 d . . . . .
H19A H 0.8404 0.5493 0.4816 0.031 Uiso 1 1 calc R . . . .
H19B H 0.9291 0.5099 0.4174 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7422(2) 0.53555(15) 0.36098(15) 0.0295(5) Uani 1 1 d . . . . .
H20A H 0.6561 0.5382 0.3797 0.035 Uiso 1 1 calc R . . . .
H20B H 0.7636 0.5925 0.3416 0.035 Uiso 1 1 calc R . . . .
C21 C 0.7405(3) 0.47178(16) 0.28795(15) 0.0329(6) Uani 1 1 d . . . . .
H21A H 0.8237 0.4742 0.2652 0.039 Uiso 1 1 calc R . . . .
H21B H 0.6726 0.4882 0.2429 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7161(2) 0.37971(14) 0.31574(14) 0.0254(5) Uani 1 1 d . . . . .
H22A H 0.7255 0.3408 0.2690 0.030 Uiso 1 1 calc R . . . .
H22B H 0.6270 0.3750 0.3292 0.030 Uiso 1 1 calc R . . . .
C23 C 0.8883(2) 0.22050(13) 0.52154(13) 0.0189(4) Uani 1 1 d . . . . .
H23 H 0.8664 0.2573 0.5681 0.023 Uiso 1 1 calc R . . . .
C24 C 0.8744(2) 0.12716(15) 0.55041(15) 0.0280(5) Uani 1 1 d . . . . .
H24A H 0.7846 0.1168 0.5604 0.034 Uiso 1 1 calc R . . . .
H24B H 0.8944 0.0885 0.5056 0.034 Uiso 1 1 calc R . . . .
C25 C 0.9656(3) 0.10790(17) 0.63166(16) 0.0348(6) Uani 1 1 d . . . . .
H25A H 0.9378 0.1409 0.6783 0.042 Uiso 1 1 calc R . . . .
H25B H 0.9595 0.0472 0.6454 0.042 Uiso 1 1 calc R . . . .
C26 C 1.1074(2) 0.13002(17) 0.62252(16) 0.0324(5) Uani 1 1 d . . . . .
H26A H 1.1606 0.1220 0.6768 0.039 Uiso 1 1 calc R . . . .
H26B H 1.1394 0.0912 0.5817 0.039 Uiso 1 1 calc R . . . .
C27 C 1.1204(2) 0.22255(16) 0.59300(15) 0.0274(5) Uani 1 1 d . . . . .
H27A H 1.2104 0.2337 0.5843 0.033 Uiso 1 1 calc R . . . .
H27B H 1.0975 0.2616 0.6367 0.033 Uiso 1 1 calc R . . . .
C28 C 1.0314(2) 0.23927(15) 0.51030(15) 0.0238(5) Uani 1 1 d . . . . .
H28A H 1.0579 0.2029 0.4656 0.029 Uiso 1 1 calc R . . . .
H28B H 1.0400 0.2989 0.4934 0.029 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 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O1 Fe1 P1 86.94(5) . . ?
O1 Fe1 C1 142.33(8) . . ?
O1 Fe1 C2 106.36(8) . . ?
O1 Fe1 C3 96.07(8) . . ?
O1 Fe1 C4 120.48(8) . . ?
O1 Fe1 C5 158.38(8) . . ?
C1 Fe1 P1 116.67(6) . . ?
C1 Fe1 C3 64.98(9) . . ?
C1 Fe1 C4 64.58(8) . . ?
C2 Fe1 P1 147.11(7) . . ?
C2 Fe1 C1 38.56(9) . . ?
C2 Fe1 C3 39.02(9) . . ?
C2 Fe1 C4 64.26(8) . . ?
C2 Fe1 C5 65.03(8) . . ?
C3 Fe1 P1 171.61(7) . . ?
C3 Fe1 C4 37.92(8) . . ?
C4 Fe1 P1 134.26(6) . . ?
C5 Fe1 P1 111.10(6) . . ?
C5 Fe1 C1 39.44(8) . . ?
C5 Fe1 C3 64.44(8) . . ?
C5 Fe1 C4 38.08(8) . . ?
C16 P1 Fe1 97.48(7) . . ?
C16 P1 C17 105.91(9) . . ?
C16 P1 C23 107.36(10) . . ?
C17 P1 Fe1 123.44(7) . . ?
C17 P1 C23 104.51(9) . . ?
C23 P1 Fe1 116.46(7) . . ?
C11 O1 Fe1 120.10(13) . . ?
C2 C1 Fe1 70.54(13) . . ?
C2 C1 C5 107.09(19) . . ?
C2 C1 C6 126.0(2) . . ?
C5 C1 Fe1 70.13(12) . . ?
C5 C1 C6 126.5(2) . . ?
C6 C1 Fe1 130.21(16) . . ?
C1 C2 Fe1 70.90(12) . . ?
C1 C2 C3 108.16(19) . . ?
C1 C2 C7 126.5(3) . . ?
C3 C2 Fe1 70.77(12) . . ?
C3 C2 C7 125.3(2) . . ?
C7 C2 Fe1 123.20(17) . . ?
C2 C3 Fe1 70.21(12) . . ?
C2 C3 C8 125.4(2) . . ?
C4 C3 Fe1 72.75(12) . . ?
C4 C3 C2 108.34(19) . . ?
C4 C3 C8 126.3(2) . . ?
C8 C3 Fe1 123.75(16) . . ?
C3 C4 Fe1 69.33(12) . . ?
C3 C4 C5 108.07(19) . . ?
C3 C4 C9 127.3(2) . . ?
C5 C4 Fe1 69.00(11) . . ?
C5 C4 C9 124.6(2) . . ?
C9 C4 Fe1 128.42(15) . . ?
C1 C5 Fe1 70.44(12) . . ?
C1 C5 C10 126.1(2) . . ?
C4 C5 Fe1 72.93(12) . . ?
C4 C5 C1 108.22(18) . . ?
C4 C5 C10 125.2(2) . . ?
C10 C5 Fe1 128.16(15) . . ?
O1 C11 C12 119.99(19) . . ?
O1 C11 C16 121.94(19) . . ?
C16 C11 C12 118.07(19) . . ?
C13 C12 C11 120.7(2) . . ?
C12 C13 C14 121.0(2) . . ?
C15 C14 C13 119.2(2) . . ?
C14 C15 C16 120.8(2) . . ?
C11 C16 P1 112.62(15) . . ?
C15 C16 P1 127.18(17) . . ?
C15 C16 C11 120.2(2) . . ?
C18 C17 P1 111.43(14) . . ?
C18 C17 C22 111.42(17) . . ?
C22 C17 P1 109.74(14) . . ?
C19 C18 C17 111.24(18) . . ?
C20 C19 C18 110.64(18) . . ?
C21 C20 C19 110.6(2) . . ?
C20 C21 C22 112.17(19) . . ?
C21 C22 C17 112.31(19) . . ?
C24 C23 P1 110.13(15) . . ?
C24 C23 C28 109.91(18) . . ?
C28 C23 P1 115.92(14) . . ?
C25 C24 C23 111.49(19) . . ?
C26 C25 C24 112.0(2) . . ?
C27 C26 C25 111.3(2) . . ?
C26 C27 C28 110.99(19) . . ?
C27 C28 C23 110.65(18) . . ?
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
Fe1 P1 2.2409(6) . ?
Fe1 O1 1.9005(15) . ?
Fe1 C1 2.145(2) . ?
Fe1 C2 2.140(2) . ?
Fe1 C3 2.148(2) . ?
Fe1 C4 2.192(2) . ?
Fe1 C5 2.141(2) . ?
P1 C16 1.812(2) . ?
P1 C17 1.847(2) . ?
P1 C23 1.851(2) . ?
O1 C11 1.326(3) . ?
C1 C2 1.415(3) . ?
C1 C5 1.446(3) . ?
C1 C6 1.493(3) . ?
C2 C3 1.432(3) . ?
C2 C7 1.503(3) . ?
C3 C4 1.411(3) . ?
C3 C8 1.500(3) . ?
C4 C5 1.414(3) . ?
C4 C9 1.507(3) . ?
C5 C10 1.501(3) . ?
C11 C12 1.412(3) . ?
C11 C16 1.408(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.390(4) . ?
C14 C15 1.386(3) . ?
C15 C16 1.398(3) . ?
C17 C18 1.530(3) . ?
C17 C22 1.531(3) . ?
C18 C19 1.530(3) . ?
C19 C20 1.521(3) . ?
C20 C21 1.520(3) . ?
C21 C22 1.525(3) . ?
C23 C24 1.531(3) . ?
C23 C28 1.535(3) . ?
C24 C25 1.527(3) . ?
C25 C26 1.524(4) . ?
C26 C27 1.521(3) . ?
C27 C28 1.525(3) . ?
