#------------------------------------------------------------------------------
#$Date: 2023-05-19 02:08:42 +0300 (Fri, 19 May 2023) $
#$Revision: 283881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713092.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_7713092
loop_
_publ_author_name
'Zhao, You-Hui'
'Li, Hai-Yan'
'Young, David James'
'Cao, Xiangqian'
'Zhu, Da-Liang'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
_publ_section_title
;
 Heteroleptic copper(I) complexes [Cu(dmp)(N^P)]BF4 for photoinduced
 atom-transfer radical addition reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00321C
_journal_year                    2023
_chemical_formula_sum            'C35.5 H31 B Cu F4 N4 O0.5 P'
_chemical_formula_weight         702.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-16 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.248(4)
_cell_angle_beta                 94.419(5)
_cell_angle_gamma                107.571(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6131(17)
_cell_length_b                   13.336(2)
_cell_length_c                   13.515(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.37
_cell_volume                     1761.6(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38001
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.608
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6603
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8109
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0718
_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)+(0.1000P)²+0.6938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.2078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4394
_reflns_number_total             8109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00321c2.cif
_cod_data_source_block           b220638f_0m_a
_cod_original_cell_volume        1761.5(5)
_cod_original_formula_sum        'C35.50 H31 B Cu F4 N4 O0.50 P'
_cod_database_code               7713092
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.919
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.69369(5) 0.77171(4) 0.39493(4) 0.0488(2) Uani 1 1 d . . . . .
P1 P 0.60565(11) 0.67162(9) 0.23970(8) 0.0448(3) Uani 1 1 d . . . . .
N1 N 0.8079(3) 0.6767(3) 0.4190(3) 0.0528(9) Uani 1 1 d . . . . .
N2 N 0.8332(4) 0.6038(3) 0.3432(3) 0.0566(9) Uani 1 1 d . . . . .
N3 N 0.6036(3) 0.8136(3) 0.5200(2) 0.0485(8) Uani 1 1 d . . . . .
N4 N 0.7881(3) 0.9356(3) 0.4306(3) 0.0516(9) Uani 1 1 d . . . . .
B1 B 0.8815(9) 0.2564(8) 0.2089(6) 0.112(3) Uani 1 1 d . . . . .
F1 F 0.9227(8) 0.2740(8) 0.1206(7) 0.108(2) Uiso 0.5 1 d . . P A 1
F2 F 0.7993(9) 0.1480(7) 0.1903(6) 0.103(2) Uiso 0.5 1 d . . P A 1
F3 F 0.7655(9) 0.3084(7) 0.2172(6) 0.121(2) Uiso 0.5 1 d . . P A 1
F4 F 0.9612(7) 0.3097(5) 0.2977(5) 0.0712(16) Uiso 0.5 1 d . . P A 1
F1A F 0.9195(9) 0.3301(8) 0.1498(7) 0.112(3) Uiso 0.5 1 d . . P A 2
F2A F 0.7637(11) 0.1889(9) 0.1983(8) 0.131(3) Uiso 0.5 1 d . . P A 2
F3A F 0.9893(11) 0.2030(9) 0.2193(8) 0.156(3) Uiso 0.5 1 d . . P A 2
F4A F 0.8970(11) 0.3050(8) 0.3192(8) 0.135(3) Uiso 0.5 1 d . . P A 2
C1 C 0.8241(4) 0.6417(4) 0.5036(4) 0.0615(12) Uani 1 1 d . . . . .
H1 H 0.812210 0.675929 0.567968 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8598(5) 0.5502(5) 0.4846(5) 0.0760(15) Uani 1 1 d . . . . .
H2 H 0.877000 0.512282 0.531530 0.091 Uiso 1 1 calc R U . . .
C3 C 0.8649(5) 0.5263(4) 0.3814(5) 0.0761(15) Uani 1 1 d . . . . .
H3 H 0.886074 0.467900 0.344363 0.091 Uiso 1 1 calc R U . . .
C4 C 0.8433(5) 0.6189(4) 0.2424(3) 0.0570(11) Uani 1 1 d . . . . .
C5 C 0.9562(6) 0.6048(5) 0.2009(5) 0.0836(17) Uani 1 1 d . . . . .
H5 H 1.020457 0.589026 0.239852 0.100 Uiso 1 1 calc R U . . .
C6 C 0.9717(6) 0.6144(6) 0.1023(5) 0.101(2) Uani 1 1 d . . . . .
H6 H 1.045949 0.604170 0.074922 0.121 Uiso 1 1 calc R U . . .
C7 C 0.8779(6) 0.6389(6) 0.0443(4) 0.0915(19) Uani 1 1 d . . . . .
H7 H 0.889366 0.646307 -0.021619 0.110 Uiso 1 1 calc R U . . .
C8 C 0.7666(5) 0.6525(4) 0.0848(4) 0.0687(13) Uani 1 1 d . . . . .
H8 H 0.702930 0.668246 0.045175 0.082 Uiso 1 1 calc R U . . .
C9 C 0.7477(4) 0.6430(4) 0.1846(3) 0.0515(10) Uani 1 1 d . . . . .
C10 C 0.4837(4) 0.5390(3) 0.2271(3) 0.0497(10) Uani 1 1 d . . . . .
C11 C 0.5073(5) 0.4417(4) 0.1871(3) 0.0634(12) Uani 1 1 d . . . . .
H11 H 0.588758 0.442702 0.165725 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4091(6) 0.3450(4) 0.1797(4) 0.0793(16) Uani 1 1 d . . . . .
H12 H 0.425541 0.280557 0.153833 0.095 Uiso 1 1 calc R U . . .
C13 C 0.2873(6) 0.3407(5) 0.2094(4) 0.0830(17) Uani 1 1 d . . . . .
H13 H 0.221515 0.274135 0.202593 0.100 Uiso 1 1 calc R U . . .
C14 C 0.2637(5) 0.4368(5) 0.2497(4) 0.0793(16) Uani 1 1 d . . . . .
H14 H 0.181756 0.435006 0.270579 0.095 Uiso 1 1 calc R U . . .
C15 C 0.3603(5) 0.5339(4) 0.2587(3) 0.0636(13) Uani 1 1 d . . . . .
H15 H 0.343760 0.597877 0.286373 0.076 Uiso 1 1 calc R U . . .
C16 C 0.5333(5) 0.7270(4) 0.1466(3) 0.0526(11) Uani 1 1 d . . . . .
C17 C 0.4187(5) 0.6683(4) 0.0774(4) 0.0657(13) Uani 1 1 d . . . . .
H17 H 0.375946 0.595707 0.075269 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3675(6) 0.7174(6) 0.0110(4) 0.0833(17) Uani 1 1 d . . . . .
H18 H 0.289966 0.677809 -0.035299 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4304(8) 0.8237(6) 0.0132(5) 0.097(2) Uani 1 1 d . . . . .
H19 H 0.395839 0.855869 -0.031993 0.116 Uiso 1 1 calc R U . . .
C20 C 0.5430(7) 0.8828(5) 0.0809(4) 0.0871(18) Uani 1 1 d . . . . .
H20 H 0.585507 0.955122 0.081933 0.104 Uiso 1 1 calc R U . . .
C21 C 0.5941(6) 0.8349(4) 0.1484(4) 0.0680(13) Uani 1 1 d . . . . .
H21 H 0.670456 0.875772 0.195440 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4865(5) 0.6326(4) 0.5336(4) 0.0726(14) Uani 1 1 d . . . . .
H22A H 0.547511 0.616561 0.488758 0.109 Uiso 1 1 calc R U . . .
H22B H 0.396461 0.598476 0.498450 0.109 Uiso 1 1 calc R U . . .
H22C H 0.496801 0.605613 0.593130 0.109 Uiso 1 1 calc R U . . .
C23 C 0.5156(5) 0.7527(4) 0.5655(3) 0.0572(11) Uani 1 1 d . . . . .
C24 C 0.4502(6) 0.7977(5) 0.6404(4) 0.0792(16) Uani 1 1 d . . . . .
H24 H 0.387122 0.753051 0.670019 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4797(6) 0.9065(6) 0.6689(4) 0.0901(18) Uani 1 1 d . . . . .
H25 H 0.436680 0.936388 0.718804 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5724(6) 0.9741(5) 0.6256(4) 0.0761(15) Uani 1 1 d . . . . .
C27 C 0.6096(8) 1.0909(6) 0.6489(6) 0.106(2) Uani 1 1 d . . . . .
H27 H 0.568512 1.125521 0.697055 0.127 Uiso 1 1 calc R U . . .
C28 C 0.7002(8) 1.1507(5) 0.6042(6) 0.103(2) Uani 1 1 d . . . . .
H28 H 0.722435 1.225870 0.622544 0.123 Uiso 1 1 calc R U . . .
C29 C 0.7633(6) 1.1019(4) 0.5293(5) 0.0769(16) Uani 1 1 d . . . . .
C30 C 0.8604(7) 1.1595(5) 0.4793(6) 0.098(2) Uani 1 1 d . . . . .
H30 H 0.884632 1.234813 0.494176 0.117 Uiso 1 1 calc R U . . .
C31 C 0.9186(6) 1.1090(5) 0.4112(6) 0.0914(19) Uani 1 1 d . . . . .
H31 H 0.983637 1.148736 0.379338 0.110 Uiso 1 1 calc R U . . .
C32 C 0.8816(5) 0.9956(4) 0.3875(4) 0.0645(13) Uani 1 1 d . . . . .
C33 C 0.9485(6) 0.9363(5) 0.3121(4) 0.0909(19) Uani 1 1 d . . . . .
H33A H 0.926977 0.862407 0.316965 0.136 Uiso 1 1 calc R U . . .
H33B H 1.043631 0.971134 0.327405 0.136 Uiso 1 1 calc R U . . .
H33C H 0.917513 0.937610 0.243873 0.136 Uiso 1 1 calc R U . . .
C34 C 0.7310(5) 0.9894(4) 0.5010(3) 0.0552(11) Uani 1 1 d . . . . .
C35 C 0.6330(4) 0.9237(4) 0.5495(3) 0.0538(11) Uani 1 1 d . . . . .
C36 C 0.897(2) 0.993(2) 0.9428(19) 0.221(11) Uiso 0.5 1 d D . P . .
O1 O 0.7895(18) 0.9898(15) 0.8702(14) 0.215(7) Uiso 0.5 1 d D . P . .
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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N4 Cu1 N1 117.02(14) . . ?
N4 Cu1 N3 81.75(14) . . ?
N1 Cu1 N3 112.27(14) . . ?
N4 Cu1 P1 124.53(10) . . ?
N1 Cu1 P1 93.11(10) . . ?
N3 Cu1 P1 130.38(10) . . ?
C10 P1 C16 104.0(2) . . ?
C10 P1 C9 104.6(2) . . ?
C16 P1 C9 104.1(2) . . ?
C10 P1 Cu1 117.71(13) . . ?
C16 P1 Cu1 120.55(15) . . ?
C9 P1 Cu1 103.96(14) . . ?
C1 N1 N2 104.6(4) . . ?
C1 N1 Cu1 126.4(3) . . ?
N2 N1 Cu1 124.1(3) . . ?
N1 N2 C3 110.4(4) . . ?
N1 N2 C4 122.6(4) . . ?
C3 N2 C4 126.4(4) . . ?
C23 N3 C35 118.2(4) . . ?
C23 N3 Cu1 130.9(3) . . ?
C35 N3 Cu1 110.4(3) . . ?
C32 N4 C34 117.0(4) . . ?
C32 N4 Cu1 130.4(3) . . ?
C34 N4 Cu1 112.0(3) . . ?
F4 B1 F1 119.8(8) . . ?
F2A B1 F1A 124.1(9) . . ?
F4 B1 F2 122.6(8) . . ?
F1 B1 F2 108.4(8) . . ?
F2A B1 F4A 98.1(8) . . ?
F1A B1 F4A 114.8(9) . . ?
F2A B1 F3A 112.1(10) . . ?
F1A B1 F3A 108.9(8) . . ?
F4A B1 F3A 94.6(8) . . ?
F4 B1 F3 101.3(8) . . ?
F1 B1 F3 102.4(8) . . ?
F2 B1 F3 96.6(7) . . ?
N1 C1 C2 112.5(5) . . ?
N1 C1 H1 123.7 . . ?
C2 C1 H1 123.7 . . ?
C1 C2 C3 105.1(4) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 H2 127.5 . . ?
N2 C3 C2 107.4(5) . . ?
N2 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C9 C4 C5 120.0(4) . . ?
C9 C4 N2 123.7(4) . . ?
C5 C4 N2 116.2(4) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.5(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 118.5(4) . . ?
C4 C9 P1 121.0(3) . . ?
C8 C9 P1 120.3(4) . . ?
C15 C10 C11 118.5(4) . . ?
C15 C10 P1 118.3(3) . . ?
C11 C10 P1 123.2(4) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 P1 123.5(4) . . ?
C21 C16 P1 117.8(3) . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 120.8(5) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 122.0(5) . . ?
N3 C23 C22 117.6(4) . . ?
C24 C23 C22 120.5(5) . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C35 116.6(5) . . ?
C25 C26 C27 125.9(6) . . ?
C35 C26 C27 117.5(6) . . ?
C28 C27 C26 122.4(6) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 120.9(6) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C34 C29 C30 115.6(6) . . ?
C34 C29 C28 120.2(6) . . ?
C30 C29 C28 124.2(6) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N4 C32 C31 122.1(5) . . ?
N4 C32 C33 117.1(4) . . ?
C31 C32 C33 120.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C29 124.2(5) . . ?
N4 C34 C35 116.4(4) . . ?
C29 C34 C35 119.3(5) . . ?
N3 C35 C26 122.5(4) . . ?
N3 C35 C34 117.8(4) . . ?
C26 C35 C34 119.6(4) . . ?
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
Cu1 N4 2.042(3) . ?
Cu1 N1 2.054(4) . ?
Cu1 N3 2.062(3) . ?
Cu1 P1 2.1937(11) . ?
P1 C10 1.813(4) . ?
P1 C16 1.818(4) . ?
P1 C9 1.837(4) . ?
N1 C1 1.342(5) . ?
N1 N2 1.358(5) . ?
N2 C3 1.364(6) . ?
N2 C4 1.426(6) . ?
N3 C23 1.324(6) . ?
N3 C35 1.366(5) . ?
N4 C32 1.332(6) . ?
N4 C34 1.360(6) . ?
B1 F2A 1.277(12) . ?
B1 F4 1.335(10) . ?
B1 F1 1.345(11) . ?
B1 F1A 1.382(12) . ?
B1 F2 1.402(12) . ?
B1 F4A 1.469(12) . ?
B1 F3A 1.531(14) . ?
B1 F3 1.586(13) . ?
C1 C2 1.363(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.387(6) . ?
C4 C5 1.407(7) . ?
C5 C6 1.383(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(6) . ?
C8 H8 0.9300 . ?
C10 C15 1.395(6) . ?
C10 C11 1.399(6) . ?
C11 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.381(7) . ?
C16 C21 1.382(6) . ?
C17 C18 1.385(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.495(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.403(7) . ?
C24 C25 1.349(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(8) . ?
C25 H25 0.9300 . ?
C26 C35 1.411(7) . ?
C26 C27 1.443(8) . ?
C27 C28 1.325(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.409(9) . ?
C28 H28 0.9300 . ?
C29 C34 1.393(7) . ?
C29 C30 1.399(9) . ?
C30 C31 1.326(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.510(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.442(6) . ?
C36 O1 1.430(10) . ?
