#------------------------------------------------------------------------------
#$Date: 2021-07-01 04:13:43 +0300 (Thu, 01 Jul 2021) $
#$Revision: 266826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563813.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_1563813
loop_
_publ_author_name
'Kjellberg, Marianne'
'Ohleier, Alexia'
'Thuéry, Pierre'
'Nicolas, Emmanuel'
'Anthore-Dalion, Lucile'
'Cantat, Thibault'
_publ_section_title
;
 Photocatalytic Deoxygenation of N--O bonds with Rhenium Complexes: from
 the Reduction of Nitrous Oxide to Pyridine N-Oxides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01974K
_journal_year                    2021
_chemical_formula_sum            'C33 H32 Cl N2 O3.5 Re'
_chemical_formula_weight         734.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.166(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.2615(16)
_cell_length_b                   8.1575(3)
_cell_length_c                   22.7433(10)
_cell_measurement_reflns_used    155149
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.58
_cell_volume                     5871.6(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'2 φ and 8 ω scans with 2° steps (673 frames)'
_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  0.0646
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            155149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         2.578
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.269
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0060P)²+17.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4097
_reflns_number_total             5550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01974k2.cif
_cod_data_source_block           Re5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C33 H32 Cl N2 O3.50 Re'
_cod_database_code               1563813
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
Re1 Re 0.37750(2) 0.75232(2) 0.85931(2) 0.01892(6) Uani 1 1 d . . . . .
Cl1 Cl 0.42938(3) 0.67931(14) 0.97285(5) 0.0238(2) Uani 1 1 d . . . . .
O1 O 0.31402(9) 0.8415(4) 0.71951(14) 0.0379(8) Uani 1 1 d . . . . .
O2 O 0.38548(9) 0.4091(4) 0.81070(14) 0.0305(7) Uani 1 1 d . . . . .
O3 O 0.30776(9) 0.5525(4) 0.87176(14) 0.0296(7) Uani 1 1 d . . . . .
N1 N 0.43283(10) 0.8868(5) 0.86178(15) 0.0215(8) Uani 1 1 d . . . . .
N2 N 0.37732(10) 0.9914(5) 0.90538(15) 0.0223(8) Uani 1 1 d . . . . .
C1 C 0.33819(13) 0.8120(6) 0.7727(2) 0.0261(10) Uani 1 1 d . . . . .
C2 C 0.38398(12) 0.5420(6) 0.8271(2) 0.0252(10) Uani 1 1 d . . . . .
C3 C 0.33321(12) 0.6375(6) 0.86826(18) 0.0243(10) Uani 1 1 d . . . . .
C4 C 0.44525(12) 1.0147(6) 0.90424(18) 0.0216(10) Uani 1 1 d . . . . .
C5 C 0.48521(12) 1.0835(6) 0.92733(19) 0.0244(10) Uani 1 1 d . . . . .
H5 H 0.4935 1.1692 0.9588 0.029 Uiso 1 1 calc R U . . .
C6 C 0.51275(13) 1.0259(6) 0.9040(2) 0.0277(11) Uani 1 1 d . . . . .
H6 H 0.5405 1.0697 0.9199 0.033 Uiso 1 1 calc R U . . .
C7 C 0.49941(12) 0.9030(6) 0.85702(19) 0.0248(10) Uani 1 1 d . . . . .
H7 H 0.5175 0.8659 0.8388 0.030 Uiso 1 1 calc R U . . .
C8 C 0.45936(12) 0.8340(5) 0.83669(18) 0.0218(10) Uani 1 1 d . . . . .
C9 C 0.44695(11) 0.7005(6) 0.78728(18) 0.0220(9) Uani 1 1 d . . . . .
C10 C 0.42142(12) 0.7354(6) 0.72092(19) 0.0244(10) Uani 1 1 d . . . . .
C11 C 0.41371(12) 0.6082(6) 0.6761(2) 0.0279(11) Uani 1 1 d . . . . .
H11 H 0.3961 0.6285 0.6310 0.033 Uiso 1 1 calc R U . . .
C12 C 0.43079(13) 0.4548(6) 0.6949(2) 0.0271(11) Uani 1 1 d . . . . .
C13 C 0.45613(12) 0.4240(6) 0.76071(19) 0.0239(10) Uani 1 1 d . . . . .
H13 H 0.4675 0.3174 0.7740 0.029 Uiso 1 1 calc R U . . .
C14 C 0.46511(12) 0.5455(6) 0.80741(19) 0.0239(10) Uani 1 1 d . . . . .
C15 C 0.40406(14) 0.9049(6) 0.6985(2) 0.0328(11) Uani 1 1 d . . . . .
H15A H 0.3848 0.9344 0.7173 0.049 Uiso 1 1 calc R U . . .
H15B H 0.3887 0.9068 0.6505 0.049 Uiso 1 1 calc R U . . .
H15C H 0.4274 0.9838 0.7130 0.049 Uiso 1 1 calc R U . . .
C16 C 0.42216(13) 0.3175(6) 0.6450(2) 0.0340(12) Uani 1 1 d . . . . .
H16A H 0.3978 0.2530 0.6416 0.051 Uiso 1 1 calc R U . . .
H16B H 0.4470 0.2463 0.6592 0.051 Uiso 1 1 calc R U . . .
H16C H 0.4161 0.3649 0.6022 0.051 Uiso 1 1 calc R U . . .
C17 C 0.49305(13) 0.5104(6) 0.87900(19) 0.0306(12) Uani 1 1 d . . . . .
H17A H 0.4975 0.3919 0.8854 0.046 Uiso 1 1 calc R U . . .
H17B H 0.4794 0.5511 0.9055 0.046 Uiso 1 1 calc R U . . .
H17C H 0.5203 0.5654 0.8925 0.046 Uiso 1 1 calc R U . . .
C18 C 0.41363(12) 1.0795(6) 0.92482(18) 0.0221(10) Uani 1 1 d . . . . .
C19 C 0.42013(13) 1.2262(6) 0.95863(19) 0.0276(10) Uani 1 1 d . . . . .
H19 H 0.4456 1.2859 0.9707 0.033 Uiso 1 1 calc R U . . .
C20 C 0.38905(13) 1.2845(6) 0.97446(19) 0.0303(11) Uani 1 1 d . . . . .
H20 H 0.3931 1.3833 0.9986 0.036 Uiso 1 1 calc R U . . .
C21 C 0.35214(12) 1.1972(6) 0.95468(19) 0.0275(10) Uani 1 1 d . . . . .
H21 H 0.3304 1.2363 0.9650 0.033 Uiso 1 1 calc R U . . .
C22 C 0.34629(12) 1.0524(6) 0.91968(18) 0.0239(10) Uani 1 1 d . . . . .
C23 C 0.30487(12) 0.9669(6) 0.8966(2) 0.0230(10) Uani 1 1 d . . . . .
C24 C 0.27194(12) 1.0092(5) 0.83619(19) 0.0221(10) Uani 1 1 d . . . . .
C25 C 0.23240(12) 0.9387(6) 0.8173(2) 0.0256(11) Uani 1 1 d . . . . .
H25 H 0.2102 0.9649 0.7757 0.031 Uiso 1 1 calc R U . . .
C26 C 0.22471(12) 0.8307(6) 0.85803(19) 0.0253(10) Uani 1 1 d . . . . .
C27 C 0.25761(12) 0.7937(6) 0.91912(19) 0.0266(10) Uani 1 1 d . . . . .
H27 H 0.2526 0.7217 0.9478 0.032 Uiso 1 1 calc R U . . .
C28 C 0.29786(13) 0.8610(6) 0.93886(18) 0.0253(10) Uani 1 1 d . . . . .
C29 C 0.27816(13) 1.1336(6) 0.79180(19) 0.0297(11) Uani 1 1 d . . . . .
H29A H 0.2610 1.1026 0.7460 0.045 Uiso 1 1 calc R U . . .
H29B H 0.3080 1.1366 0.8009 0.045 Uiso 1 1 calc R U . . .
H29C H 0.2695 1.2422 0.7998 0.045 Uiso 1 1 calc R U . . .
C30 C 0.18141(12) 0.7550(6) 0.8361(2) 0.0326(12) Uani 1 1 d . . . . .
H30A H 0.1828 0.6680 0.8668 0.049 Uiso 1 1 calc R U . . .
H30B H 0.1719 0.7086 0.7922 0.049 Uiso 1 1 calc R U . . .
H30C H 0.1614 0.8394 0.8353 0.049 Uiso 1 1 calc R U . . .
C31 C 0.33286(12) 0.8136(7) 1.00422(19) 0.0335(12) Uani 1 1 d . . . . .
H31A H 0.3243 0.7174 1.0212 0.050 Uiso 1 1 calc R U . . .
H31B H 0.3387 0.9050 1.0350 0.050 Uiso 1 1 calc R U . . .
H31C H 0.3584 0.7877 0.9991 0.050 Uiso 1 1 calc R U . . .
O4 O 0.2868(2) 0.3777(9) 0.0055(3) 0.0466(17) Uani 0.5 1 d . U P A -1
C32 C 0.2483(4) 0.332(2) -0.0535(7) 0.059(3) Uani 0.5 1 d D U P A -1
H32A H 0.2551 0.3012 -0.0886 0.070 Uiso 0.5 1 d R U P A -1
H32B H 0.2294 0.4237 -0.0674 0.070 Uiso 0.5 1 d R U P A -1
C33 C 0.2276(3) 0.1944(19) -0.0346(6) 0.064(3) Uani 0.5 1 d D U P A -1
H33A H 0.2246 0.1024 -0.0626 0.077 Uiso 0.5 1 d R U P A -1
H33B H 0.2001 0.2249 -0.0393 0.077 Uiso 0.5 1 d R U P A -1
C34 C 0.2565(4) 0.1480(18) 0.0345(6) 0.054(3) Uani 0.5 1 d D U P A -1
H34A H 0.2691 0.0420 0.0371 0.064 Uiso 0.5 1 d R U P A -1
H34B H 0.2409 0.1468 0.0600 0.064 Uiso 0.5 1 d R U P A -1
C35 C 0.2909(4) 0.2773(17) 0.0592(6) 0.063(3) Uani 0.5 1 d D U P A -1
H35A H 0.2872 0.3456 0.0907 0.076 Uiso 0.5 1 d R U P A -1
H35B H 0.3184 0.2282 0.0799 0.076 Uiso 0.5 1 d R U P A -1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
C1 Re1 C3 88.80(17) . . ?
C1 Re1 C2 89.37(19) . . ?
C3 Re1 C2 80.94(18) . . ?
C1 Re1 N2 96.40(17) . . ?
C3 Re1 N2 102.03(15) . . ?
C2 Re1 N2 173.53(14) . . ?
C1 Re1 N1 97.51(15) . . ?
C3 Re1 N1 173.20(14) . . ?
C2 Re1 N1 101.57(15) . . ?
N2 Re1 N1 74.84(12) . . ?
C1 Re1 Cl1 178.99(15) . . ?
C3 Re1 Cl1 91.93(12) . . ?
C2 Re1 Cl1 91.43(13) . . ?
N2 Re1 Cl1 82.77(9) . . ?
N1 Re1 Cl1 81.73(8) . . ?
C4 N1 C8 118.4(3) . . ?
C4 N1 Re1 113.7(2) . . ?
C8 N1 Re1 126.3(3) . . ?
C18 N2 C22 117.9(4) . . ?
C18 N2 Re1 114.9(3) . . ?
C22 N2 Re1 127.1(3) . . ?
O1 C1 Re1 177.2(4) . . ?
O2 C2 Re1 173.1(4) . . ?
O3 C3 Re1 172.6(4) . . ?
N1 C4 C5 122.4(4) . . ?
N1 C4 C18 116.6(4) . . ?
C5 C4 C18 121.1(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N1 C8 C7 121.0(4) . . ?
N1 C8 C9 121.4(3) . . ?
C7 C8 C9 117.6(3) . . ?
C14 C9 C10 121.2(4) . . ?
C14 C9 C8 118.4(4) . . ?
C10 C9 C8 120.0(4) . . ?
C11 C10 C9 117.5(4) . . ?
C11 C10 C15 121.0(4) . . ?
C9 C10 C15 121.5(4) . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 C16 121.4(4) . . ?
C13 C12 C16 119.4(4) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 118.6(4) . . ?
C13 C14 C17 120.7(4) . . ?
C9 C14 C17 120.7(4) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 122.6(4) . . ?
N2 C18 C4 116.1(4) . . ?
C19 C18 C4 121.3(4) . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N2 C22 C21 121.0(4) . . ?
N2 C22 C23 120.7(4) . . ?
C21 C22 C23 118.3(4) . . ?
C28 C23 C24 120.6(4) . . ?
C28 C23 C22 119.5(4) . . ?
C24 C23 C22 119.5(4) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 C29 119.5(4) . . ?
C23 C24 C29 121.3(4) . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 118.7(4) . . ?
C25 C26 C30 120.3(4) . . ?
C27 C26 C30 121.0(4) . . ?
C26 C27 C28 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 119.1(4) . . ?
C23 C28 C31 121.6(4) . . ?
C27 C28 C31 119.4(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 O4 C32 109.8(10) . . ?
O4 C32 C33 107.3(10) . . ?
O4 C32 H32A 110.8 . . ?
C33 C32 H32A 112.1 . . ?
O4 C32 H32B 109.0 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 108.6 . . ?
C34 C33 C32 107.2(10) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 111.8 . . ?
C32 C33 H33B 111.8 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 106.2(10) . . ?
C33 C34 H34A 112.1 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 111.1 . . ?
H34A C34 H34B 108.8 . . ?
O4 C35 C34 108.6(11) . . ?
O4 C35 H35A 108.1 . . ?
C34 C35 H35A 109.5 . . ?
O4 C35 H35B 111.0 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 108.4 . . ?
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
Re1 C1 1.905(5) . ?
Re1 C3 1.907(4) . ?
Re1 C2 1.918(5) . ?
Re1 N2 2.215(4) . ?
Re1 N1 2.217(3) . ?
Re1 Cl1 2.4906(10) . ?
O1 C1 1.157(5) . ?
O2 C2 1.155(5) . ?
O3 C3 1.164(5) . ?
N1 C4 1.357(5) . ?
N1 C8 1.363(5) . ?
N2 C18 1.361(5) . ?
N2 C22 1.366(5) . ?
C4 C5 1.387(5) . ?
C4 C18 1.484(5) . ?
C5 C6 1.378(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.485(6) . ?
C9 C14 1.400(6) . ?
C9 C10 1.404(5) . ?
C10 C11 1.395(6) . ?
C10 C15 1.508(6) . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(6) . ?
C12 C16 1.527(6) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 C17 1.513(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.386(6) . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.489(6) . ?
C23 C28 1.393(6) . ?
C23 C24 1.396(5) . ?
C24 C25 1.390(6) . ?
C24 C29 1.514(6) . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(5) . ?
C26 C30 1.513(5) . ?
C27 C28 1.399(6) . ?
C27 H27 0.9500 . ?
C28 C31 1.505(5) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O4 C35 1.426(14) . ?
O4 C32 1.475(14) . ?
C32 C33 1.500(8) . ?
C32 H32A 0.9599 . ?
C32 H32B 0.9600 . ?
C33 C34 1.497(8) . ?
C33 H33A 0.9601 . ?
C33 H33B 0.9599 . ?
C34 C35 1.514(8) . ?
C34 H34A 0.9603 . ?
C34 H34B 0.9595 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9601 . ?
