#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128091.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_7128091
loop_
_publ_author_name
'Woińska, Magdalena'
'Chodkiewicz, Michał L'
'Woźniak, Krzysztof'
_publ_section_title
;
 Towards accurate and precise positions of hydrogen atoms bonded to heavy
 metal atoms.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3652
_journal_page_last               3655
_journal_paper_doi               10.1039/d0cc07661a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.47
_chemical_name_systematic
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite-O)-iron(ii)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2020-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_formula_units_Z            2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     1705.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.0871
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.590
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4305
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.4933
_refine_diff_density_max         0.2256
_refine_diff_density_min         -0.2408
_refine_diff_density_rms         0.0502
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   0.9683
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     720
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9683
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0389
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc07661a2.cif
_cod_data_source_block           QOSZON_H1H2isotropic_cc-pVTZ
_cod_depositor_comments
'Adding full bibliography for 7128081--7128095.cif.'
_cod_database_code               7128091
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Fe Fe 0.531706(16) 0.836465(18) 0.270686(8) 0.01840(5) Uani 1.000000 .
P1 P 0.35094(3) 0.72595(3) 0.185423(15) 0.01831(7) Uani 1.000000 .
P2 P 0.72502(3) 1.00382(3) 0.322145(15) 0.01822(7) Uani 1.000000 .
O1 O 0.30691(8) 0.79742(8) 0.12205(4) 0.02461(19) Uani 1.000000 .
O2 O 0.37099(8) 0.59219(9) 0.13040(4) 0.02292(18) Uani 1.000000 .
O3 O 0.18567(8) 0.66714(9) 0.20474(4) 0.02359(18) Uani 1.000000 .
O4 O 0.71935(8) 1.12335(9) 0.39185(4) 0.02468(18) Uani 1.000000 .
O5 O 0.84518(8) 0.95254(9) 0.36178(4) 0.02366(18) Uani 1.000000 .
O6 O 0.82087(8) 1.10486(9) 0.27664(4) 0.02493(19) Uani 1.000000 .
O7 O 0.40860(11) 0.81932(13) 0.41023(5) 0.0553(3) Uani 1.000000 .
O8 O 0.67920(10) 0.62715(11) 0.25559(6) 0.0418(2) Uani 1.000000 .
C1 C 0.32782(11) 0.93698(12) 0.13015(6) 0.0196(2) Uani 1.000000 .
C2 C 0.22447(14) 0.99265(15) 0.15933(6) 0.0271(3) Uani 1.000000 .
C3 C 0.23787(16) 1.12936(16) 0.15993(7) 0.0350(3) Uani 1.000000 .
C4 C 0.35467(15) 1.20911(16) 0.13206(8) 0.0357(3) Uani 1.000000 .
C5 C 0.45838(14) 1.15165(15) 0.10376(8) 0.0328(3) Uani 1.000000 .
C6 C 0.44562(13) 1.01500(14) 0.10270(7) 0.0259(3) Uani 1.000000 .
C7 C 0.29356(12) 0.53195(12) 0.05770(6) 0.0215(2) Uani 1.000000 .
C8 C 0.36319(15) 0.56782(15) -0.00194(7) 0.0306(3) Uani 1.000000 .
C9 C 0.28953(16) 0.50538(15) -0.07509(8) 0.0371(3) Uani 1.000000 .
C10 C 0.14814(15) 0.40977(15) -0.08815(7) 0.0355(3) Uani 1.000000 .
C11 C 0.08156(15) 0.37553(15) -0.02755(7) 0.0353(3) Uani 1.000000 .
C12 C 0.15452(13) 0.43569(14) 0.04596(8) 0.0289(3) Uani 1.000000 .
C13 C 0.14882(11) 0.58918(12) 0.25704(6) 0.0212(2) Uani 1.000000 .
C14 C 0.03546(13) 0.60736(16) 0.29570(7) 0.0300(3) Uani 1.000000 .
C15 C -0.01094(15) 0.52845(16) 0.34675(8) 0.0371(3) Uani 1.000000 .
C16 C 0.05551(14) 0.43230(16) 0.35967(7) 0.0347(3) Uani 1.000000 .
C17 C 0.16845(14) 0.41494(15) 0.32059(7) 0.0321(3) Uani 1.000000 .
C18 C 0.21576(13) 0.49277(14) 0.26871(7) 0.0269(3) Uani 1.000000 .
C19 C 0.67146(11) 1.23483(12) 0.38978(6) 0.0212(2) Uani 1.000000 .
C20 C 0.70017(13) 1.33299(13) 0.45797(7) 0.0261(3) Uani 1.000000 .
C21 C 0.65349(14) 1.44774(15) 0.46206(8) 0.0321(3) Uani 1.000000 .
C22 C 0.57923(15) 1.46460(16) 0.39850(8) 0.0335(3) Uani 1.000000 .
C23 C 0.55262(14) 1.36614(14) 0.33058(8) 0.0299(3) Uani 1.000000 .
C24 C 0.59875(12) 1.25054(14) 0.32548(7) 0.0257(3) Uani 1.000000 .
C25 C 0.98953(12) 1.03522(13) 0.39224(6) 0.0231(3) Uani 1.000000 .
C26 C 1.09992(14) 1.01471(16) 0.35248(8) 0.0342(3) Uani 1.000000 .
C27 C 1.24567(16) 1.08613(18) 0.38426(10) 0.0455(4) Uani 1.000000 .
C28 C 1.27971(15) 1.17632(16) 0.45515(9) 0.0441(4) Uani 1.000000 .
C29 C 1.16710(15) 1.19612(16) 0.49419(9) 0.0374(3) Uani 1.000000 .
C30 C 1.02044(14) 1.12555(14) 0.46285(7) 0.0284(3) Uani 1.000000 .
C31 C 0.82800(11) 1.08532(13) 0.20074(6) 0.0201(2) Uani 1.000000 .
C32 C 0.83574(12) 0.96236(14) 0.15673(7) 0.0243(3) Uani 1.000000 .
C33 C 0.84582(13) 0.95257(17) 0.08082(7) 0.0305(3) Uani 1.000000 .
C34 C 0.85001(13) 1.06361(16) 0.04959(7) 0.0318(3) Uani 1.000000 .
C35 C 0.84398(13) 1.18628(16) 0.09477(7) 0.0295(3) Uani 1.000000 .
C36 C 0.83330(12) 1.19796(15) 0.17086(7) 0.0252(3) Uani 1.000000 .
C37 C 0.45608(13) 0.82302(14) 0.35557(7) 0.0311(3) Uani 1.000000 .
C38 C 0.61926(12) 0.70737(14) 0.26260(6) 0.0263(3) Uani 1.000000 .
H1 H 0.4669(16) 0.9521(17) 0.2685(8) 0.040(4) Uiso 1.000000 .
H2 H 0.5862(16) 0.8741(17) 0.2011(8) 0.042(4) Uiso 1.000000 .
H3 H 0.1340(18) 0.9283(19) 0.1803(10) 0.061(5) Uani 1.000000 .
H4 H 0.155(2) 1.175(2) 0.1819(11) 0.069(6) Uani 1.000000 .
H5 H 0.3637(18) 1.315(2) 0.1308(12) 0.071(6) Uani 1.000000 .
H6 H 0.5511(18) 1.215(2) 0.0814(12) 0.071(6) Uani 1.000000 .
H7 H 0.5259(19) 0.970(2) 0.0791(10) 0.059(5) Uani 1.000000 .
H8 H 0.4757(18) 0.6450(19) 0.0108(9) 0.059(5) Uani 1.000000 .
H9 H 0.342(2) 0.529(2) -0.1230(9) 0.078(6) Uani 1.000000 .
H10 H 0.093(2) 0.364(2) -0.1457(8) 0.068(6) Uani 1.000000 .
H11 H -0.0291(19) 0.300(2) -0.0383(10) 0.081(7) Uani 1.000000 .
H12 H 0.1058(17) 0.4076(19) 0.0928(9) 0.057(5) Uani 1.000000 .
H13 H -0.013(2) 0.684(2) 0.2853(11) 0.065(5) Uani 1.000000 .
H14 H -0.1008(19) 0.540(2) 0.3766(10) 0.065(6) Uani 1.000000 .
H15 H 0.017(2) 0.370(2) 0.4001(11) 0.071(6) Uani 1.000000 .
H16 H 0.2210(19) 0.3386(19) 0.3293(10) 0.058(5) Uani 1.000000 .
H17 H 0.3004(17) 0.4762(19) 0.2358(9) 0.052(5) Uani 1.000000 .
H18 H 0.7608(17) 1.3171(17) 0.5067(8) 0.042(4) Uani 1.000000 .
H19 H 0.676(2) 1.522(2) 0.5158(9) 0.067(6) Uani 1.000000 .
H20 H 0.5448(19) 1.555(2) 0.4026(10) 0.064(5) Uani 1.000000 .
H21 H 0.4945(18) 1.3782(17) 0.2805(9) 0.051(5) Uani 1.000000 .
H22 H 0.5738(18) 1.1748(17) 0.2709(8) 0.051(5) Uani 1.000000 .
H23 H 1.0700(19) 0.940(2) 0.2974(10) 0.063(5) Uani 1.000000 .
H24 H 1.3315(19) 1.070(2) 0.3523(14) 0.091(8) Uani 1.000000 .
H25 H 1.3968(18) 1.230(2) 0.4809(12) 0.075(6) Uani 1.000000 .
H26 H 1.1928(18) 1.2668(19) 0.5506(10) 0.061(5) Uani 1.000000 .
H27 H 0.9331(17) 1.1421(18) 0.4933(8) 0.048(5) Uani 1.000000 .
H28 H 0.8319(17) 0.8721(18) 0.1805(10) 0.051(5) Uani 1.000000 .
H29 H 0.849(2) 0.854(2) 0.0458(9) 0.064(5) Uani 1.000000 .
H30 H 0.8555(18) 1.055(2) -0.0097(9) 0.059(5) Uani 1.000000 .
H31 H 0.8457(19) 1.272(2) 0.0703(10) 0.060(5) Uani 1.000000 .
H32 H 0.8273(18) 1.2950(18) 0.2060(9) 0.047(5) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00350 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Fe 0.35820 0.84930 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01160 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10430 0.09670 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
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
P2 Fe P1 154.358(14) . . ?
C37 Fe P1 103.49(4) . . ?
C37 Fe P2 95.98(4) . . ?
C38 Fe P1 97.49(4) . . ?
C38 Fe P2 95.06(4) . . ?
C38 Fe C37 100.75(6) . . ?
H1 Fe P1 81.4(6) . . ?
H1 Fe P2 83.1(6) . . ?
H1 Fe C37 87.1(6) . . ?
H1 Fe C38 172.1(6) . . ?
H2 Fe P1 76.7(6) . . ?
H2 Fe P2 80.8(6) . . ?
H2 Fe C37 168.2(6) . . ?
H2 Fe C38 90.9(6) . . ?
H2 Fe H1 81.3(8) . . ?
O1 P1 Fe 120.13(3) . . ?
O2 P1 Fe 113.87(3) . . ?
O2 P1 O1 98.14(4) . . ?
O3 P1 Fe 121.61(3) . . ?
O3 P1 O1 95.80(4) . . ?
O3 P1 O2 103.26(4) . . ?
O4 P2 Fe 120.23(3) . . ?
O5 P2 Fe 111.54(3) . . ?
O5 P2 O4 99.04(4) . . ?
O6 P2 Fe 123.05(3) . . ?
O6 P2 O4 96.63(4) . . ?
O6 P2 O5 102.44(4) . . ?
C1 O1 P1 126.74(6) . . ?
C7 O2 P1 123.53(7) . . ?
C13 O3 P1 124.41(7) . . ?
C19 O4 P2 127.96(7) . . ?
C25 O5 P2 124.91(8) . . ?
C31 O6 P2 130.38(7) . . ?
C2 C1 O1 119.56(10) . . ?
C6 C1 O1 118.69(11) . . ?
C6 C1 C2 121.51(12) . . ?
C3 C2 C1 119.26(13) . . ?
H3 C2 C1 119.3(10) . . ?
H3 C2 C3 121.4(10) . . ?
C4 C3 C2 120.12(14) . . ?
H4 C3 C2 120.4(11) . . ?
H4 C3 C4 119.5(11) . . ?
C5 C4 C3 119.73(14) . . ?
H5 C4 C3 120.4(10) . . ?
H5 C4 C5 119.9(11) . . ?
C6 C5 C4 120.55(13) . . ?
H6 C5 C4 119.6(10) . . ?
H6 C5 C6 119.9(10) . . ?
C5 C6 C1 118.82(13) . . ?
H7 C6 C1 120.9(9) . . ?
H7 C6 C5 120.2(9) . . ?
C8 C7 O2 117.83(10) . . ?
C12 C7 O2 120.41(11) . . ?
C12 C7 C8 121.71(11) . . ?
C9 C8 C7 118.70(12) . . ?
H8 C8 C7 118.6(8) . . ?
H8 C8 C9 122.7(8) . . ?
C10 C9 C8 120.52(13) . . ?
H9 C9 C8 120.6(10) . . ?
H9 C9 C10 118.9(10) . . ?
C11 C10 C9 119.53(12) . . ?
H10 C10 C9 118.9(11) . . ?
H10 C10 C11 121.6(11) . . ?
C12 C11 C10 120.67(13) . . ?
H11 C11 C10 119.0(9) . . ?
H11 C11 C12 120.3(10) . . ?
C11 C12 C7 118.86(13) . . ?
H12 C12 C7 119.9(9) . . ?
H12 C12 C11 121.3(9) . . ?
C14 C13 O3 116.52(11) . . ?
C18 C13 O3 122.72(10) . . ?
C18 C13 C14 120.70(11) . . ?
C15 C14 C13 119.49(14) . . ?
H13 C14 C13 118.3(10) . . ?
H13 C14 C15 122.2(10) . . ?
C16 C15 C14 120.67(14) . . ?
H14 C15 C14 120.4(10) . . ?
H14 C15 C16 118.9(10) . . ?
C17 C16 C15 119.29(13) . . ?
H15 C16 C15 119.7(10) . . ?
H15 C16 C17 121.1(10) . . ?
C18 C17 C16 120.77(14) . . ?
H16 C17 C16 120.4(9) . . ?
H16 C17 C18 118.8(9) . . ?
C17 C18 C13 119.09(12) . . ?
H17 C18 C13 119.6(9) . . ?
H17 C18 C17 121.2(9) . . ?
C20 C19 O4 115.03(10) . . ?
C24 C19 O4 123.91(11) . . ?
C24 C19 C20 121.06(12) . . ?
C21 C20 C19 119.39(12) . . ?
H18 C20 C19 118.1(8) . . ?
H18 C20 C21 122.5(8) . . ?
C22 C21 C20 120.40(13) . . ?
H19 C21 C20 118.2(10) . . ?
H19 C21 C22 121.4(11) . . ?
C23 C22 C21 119.48(14) . . ?
H20 C22 C21 119.4(10) . . ?
H20 C22 C23 121.2(10) . . ?
C24 C23 C22 120.86(13) . . ?
H21 C23 C22 120.1(9) . . ?
H21 C23 C24 119.0(9) . . ?
C23 C24 C19 118.80(12) . . ?
H22 C24 C19 122.9(9) . . ?
H22 C24 C23 118.3(9) . . ?
C26 C25 O5 117.61(11) . . ?
C30 C25 O5 120.45(11) . . ?
C30 C25 C26 121.71(11) . . ?
C27 C26 C25 119.18(14) . . ?
H23 C26 C25 119.0(9) . . ?
H23 C26 C27 121.8(9) . . ?
C28 C27 C26 120.29(15) . . ?
H24 C27 C26 118.5(12) . . ?
H24 C27 C28 121.2(12) . . ?
C29 C28 C27 119.72(13) . . ?
H25 C28 C27 119.6(11) . . ?
H25 C28 C29 120.6(11) . . ?
C30 C29 C28 120.57(14) . . ?
H26 C29 C28 120.3(9) . . ?
H26 C29 C30 119.1(9) . . ?
C29 C30 C25 118.52(14) . . ?
H27 C30 C25 121.2(8) . . ?
H27 C30 C29 120.3(8) . . ?
C32 C31 O6 122.42(11) . . ?
C36 C31 O6 116.03(11) . . ?
C36 C31 C32 121.49(11) . . ?
C33 C32 C31 118.62(13) . . ?
H28 C32 C31 121.7(9) . . ?
H28 C32 C33 119.7(10) . . ?
C34 C33 C32 120.84(14) . . ?
H29 C33 C32 118.5(9) . . ?
H29 C33 C34 120.7(9) . . ?
C35 C34 C33 119.66(12) . . ?
H30 C34 C33 120.6(11) . . ?
H30 C34 C35 119.7(10) . . ?
C36 C35 C34 120.37(13) . . ?
H31 C35 C34 119.6(10) . . ?
H31 C35 C36 120.0(10) . . ?
C35 C36 C31 119.01(14) . . ?
H32 C36 C31 121.2(8) . . ?
H32 C36 C35 119.8(8) . . ?
O7 C37 Fe 177.60(14) . . ?
O8 C38 Fe 177.18(11) . . ?
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
Fe P1 2.1014(6) . ?
Fe P2 2.1190(6) . ?
Fe C37 1.7894(13) . ?
Fe C38 1.7798(14) . ?
Fe H1 1.522(15) . ?
Fe H2 1.505(14) . ?
P1 O1 1.6028(8) . ?
P1 O2 1.6154(9) . ?
P1 O3 1.6248(8) . ?
P2 O4 1.6067(9) . ?
P2 O5 1.5990(8) . ?
P2 O6 1.6064(8) . ?
O1 C1 1.3835(14) . ?
O2 C7 1.3934(13) . ?
O3 C13 1.3874(13) . ?
O4 C19 1.3808(15) . ?
O5 C25 1.3950(13) . ?
O6 C31 1.3773(13) . ?
O7 C37 1.1405(15) . ?
O8 C38 1.1438(16) . ?
C1 C2 1.3857(17) . ?
C1 C6 1.3858(16) . ?
C2 C3 1.392(2) . ?
C2 H3 1.083(17) . ?
C3 C4 1.391(2) . ?
C3 H4 1.108(18) . ?
C4 C5 1.394(2) . ?
C4 H5 1.093(18) . ?
C5 C6 1.3908(19) . ?
C5 H6 1.109(16) . ?
C6 H7 1.096(17) . ?
C7 C8 1.3909(17) . ?
C7 C12 1.3816(17) . ?
C8 C9 1.3913(18) . ?
C8 H8 1.112(15) . ?
C9 C10 1.394(2) . ?
C9 H9 1.087(18) . ?
C10 C11 1.388(2) . ?
C10 H10 1.084(14) . ?
C11 C12 1.3924(18) . ?
C11 H11 1.093(17) . ?
C12 H12 1.067(16) . ?
C13 C14 1.3888(17) . ?
C13 C18 1.3902(17) . ?
C14 C15 1.3902(19) . ?
C14 H13 1.076(18) . ?
C15 C16 1.391(2) . ?
C15 H14 1.085(17) . ?
C16 C17 1.387(2) . ?
C16 H15 1.105(17) . ?
C17 C18 1.3975(18) . ?
C17 H16 1.095(16) . ?
C18 H17 1.087(15) . ?
C19 C20 1.3897(17) . ?
C19 C24 1.3895(16) . ?
C20 C21 1.391(2) . ?
C20 H18 1.098(14) . ?
C21 C22 1.391(2) . ?
C21 H19 1.082(17) . ?
C22 C23 1.390(2) . ?
C22 H20 1.085(18) . ?
C23 C24 1.3941(19) . ?
C23 H21 1.089(14) . ?
C24 H22 1.097(16) . ?
C25 C26 1.3817(18) . ?
C25 C30 1.3844(18) . ?
C26 C27 1.3884(19) . ?
C26 H23 1.095(18) . ?
C27 C28 1.386(2) . ?
C27 H24 1.09(2) . ?
C28 C29 1.391(2) . ?
C28 H25 1.111(16) . ?
C29 C30 1.3925(18) . ?
C29 H26 1.099(17) . ?
C30 H27 1.084(16) . ?
C31 C32 1.3922(18) . ?
C31 C36 1.3884(17) . ?
C32 C33 1.3909(17) . ?
C32 H28 1.112(16) . ?
C33 C34 1.390(2) . ?
C33 H29 1.101(18) . ?
C34 C35 1.392(2) . ?
C34 H30 1.082(15) . ?
C35 C36 1.3931(17) . ?
C35 H31 1.080(16) . ?
C36 H32 1.101(17) . ?
