#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:02:36 +0200 (lun 06 de jul de 2020) $
#$Revision: 253885 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/44/7704434.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_7704434
loop_
_publ_author_name
'Elsberg, Josiah G. D.'
'Peterson, Austin'
'Fuller, Amy L.'
'Berreau, Lisa M.'
_publ_section_title
;
 N₃-Ligated nickel(ii) diketonate complexes: synthesis,
 characterization and evaluation of O₂ reactivity.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7564
_journal_page_last               7575
_journal_paper_doi               10.1039/d0dt01338b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H24 N3 Ni O3, Cl O4'
_chemical_formula_sum            'C30 H24 Cl N3 Ni O7'
_chemical_formula_weight         632.68
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-20 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.241(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6814(19)
_cell_length_b                   10.5353(9)
_cell_length_c                   14.8709(14)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.012
_cell_measurement_theta_min      2.878
_cell_volume                     2763.3(5)
_computing_cell_refinement       'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 2016)'
_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_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            67063
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.109
_diffrn_reflns_theta_max         25.109
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1106 before and 0.0841 after correction. The Ratio of minimum to maximum transmission is 0.6964. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       plank
_exptl_crystal_F_000             1304
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/Et2O'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.561
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0693
_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)+(0.0748P)²+21.4939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4145
_reflns_number_total             4911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01338b2.cif
_cod_data_source_block           usu_lb9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704434--7704437.cif.
;
_cod_database_code               7704434
_shelx_shelxl_version_number     2014/7
_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_max   0.983
_shelx_estimated_absorpt_t_min   0.738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O7-H7A \\sim O7-H7B
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ni1 Ni 0.71713(4) 0.70542(6) 0.26881(5) 0.0173(2) Uani 1 1 d . . . . .
O1 O 0.7635(2) 0.5914(4) 0.3787(3) 0.0224(9) Uani 1 1 d . . . . .
O2 O 0.8155(2) 0.7076(4) 0.2403(3) 0.0254(9) Uani 1 1 d . . . . .
O7 O 0.6190(2) 0.6755(4) 0.3046(3) 0.0202(9) Uani 1 1 d D . . . .
N1 N 0.6650(3) 0.8308(4) 0.1677(3) 0.0168(10) Uani 1 1 d . . . . .
N2 N 0.7391(3) 0.8765(4) 0.3464(3) 0.0200(10) Uani 1 1 d . . . . .
N3 N 0.6707(3) 0.5870(4) 0.1470(3) 0.0194(10) Uani 1 1 d . . . . .
C1 C 0.6286(3) 0.7917(5) 0.0795(4) 0.0179(12) Uani 1 1 d . . . . .
C2 C 0.5906(3) 0.8762(5) 0.0080(4) 0.0191(12) Uani 1 1 d . . . . .
H2 H 0.5661 0.8483 -0.0555 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5900(3) 1.0043(5) 0.0331(4) 0.0202(12) Uani 1 1 d . . . . .
H3 H 0.5653 1.0651 -0.0141 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6250(3) 1.0427(5) 0.1257(4) 0.0187(12) Uani 1 1 d . . . . .
H4 H 0.6225 1.1288 0.1435 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6641(3) 0.9532(5) 0.1929(4) 0.0169(11) Uani 1 1 d . . . . .
C6 C 0.7075(3) 0.9796(5) 0.2932(4) 0.0166(11) Uani 1 1 d . . . . .
C7 C 0.7179(4) 1.1009(5) 0.3329(4) 0.0234(13) Uani 1 1 d . . . . .
H7 H 0.6946 1.1724 0.2958 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7624(4) 1.1158(6) 0.4267(5) 0.0285(14) Uani 1 1 d . . . . .
H8 H 0.7704 1.1980 0.4545 0.034 Uiso 1 1 calc R . . . .
C9 C 0.7958(4) 1.0104(6) 0.4808(5) 0.0302(14) Uani 1 1 d . . . . .
H9 H 0.8275 1.0190 0.5452 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7809(4) 0.8922(6) 0.4370(4) 0.0249(13) Uani 1 1 d . . . . .
H10 H 0.8018 0.8191 0.4737 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6317(3) 0.6508(5) 0.0670(4) 0.0178(11) Uani 1 1 d . . . . .
C12 C 0.5959(4) 0.5924(6) -0.0190(4) 0.0239(13) Uani 1 1 d . . . . .
H12 H 0.5688 0.6404 -0.0737 0.029 Uiso 1 1 calc R . . . .
C13 C 0.6007(4) 0.4591(6) -0.0236(5) 0.0299(14) Uani 1 1 d . . . . .
H13 H 0.5766 0.4149 -0.0813 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6410(4) 0.3952(6) 0.0575(5) 0.0308(15) Uani 1 1 d . . . . .
H14 H 0.6457 0.3055 0.0560 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6748(4) 0.4601(6) 0.1412(5) 0.0291(14) Uani 1 1 d . . . . .
H15 H 0.7019 0.4136 0.1967 0.035 Uiso 1 1 calc R . . . .
C16 C 0.8265(3) 0.5348(5) 0.3993(4) 0.0177(11) Uani 1 1 d . . . . .
C17 C 0.8443(3) 0.4500(5) 0.4861(4) 0.0166(11) Uani 1 1 d . . . . .
C18 C 0.9072(3) 0.3692(6) 0.5134(4) 0.0244(13) Uani 1 1 d . . . . .
H18 H 0.9414 0.3689 0.4783 0.029 Uiso 1 1 calc R . . . .
C19 C 0.9200(3) 0.2895(5) 0.5913(4) 0.0230(12) Uani 1 1 d . . . . .
H19 H 0.9628 0.2346 0.6090 0.028 Uiso 1 1 calc R . . . .
C20 C 0.8713(4) 0.2896(5) 0.6431(4) 0.0235(13) Uani 1 1 d . . . . .
H20 H 0.8803 0.2347 0.6965 0.028 Uiso 1 1 calc R . . . .
C21 C 0.8092(4) 0.3691(6) 0.6179(5) 0.0287(14) Uani 1 1 d . . . . .
H21 H 0.7757 0.3697 0.6541 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7956(3) 0.4486(6) 0.5393(4) 0.0246(13) Uani 1 1 d . . . . .
H22 H 0.7525 0.5026 0.5218 0.029 Uiso 1 1 calc R . . . .
C23 C 0.8770(3) 0.5450(5) 0.3488(4) 0.0221(12) Uani 1 1 d . . . . .
H23 H 0.9210 0.4929 0.3683 0.027 Uiso 1 1 calc R . . . .
C24 C 0.8679(3) 0.6264(5) 0.2713(4) 0.0186(12) Uani 1 1 d . . . . .
C25 C 0.9229(3) 0.6207(5) 0.2169(4) 0.0199(12) Uani 1 1 d . . . . .
C26 C 0.9193(3) 0.7162(6) 0.1493(4) 0.0248(13) Uani 1 1 d . . . . .
H26 H 0.8848 0.7847 0.1424 0.030 Uiso 1 1 calc R . . . .
C27 C 0.9650(4) 0.7121(7) 0.0930(5) 0.0314(15) Uani 1 1 d . . . . .
H27 H 0.9605 0.7762 0.0465 0.038 Uiso 1 1 calc R . . . .
C28 C 1.0173(4) 0.6151(6) 0.1037(5) 0.0309(14) Uani 1 1 d . . . . .
H28 H 1.0490 0.6130 0.0652 0.037 Uiso 1 1 calc R . . . .
C29 C 1.0230(4) 0.5211(6) 0.1712(4) 0.0272(14) Uani 1 1 d . . . . .
H29 H 1.0593 0.4551 0.1797 0.033 Uiso 1 1 calc R . . . .
C30 C 0.9761(3) 0.5232(5) 0.2258(4) 0.0222(12) Uani 1 1 d . . . . .
H30 H 0.9798 0.4572 0.2706 0.027 Uiso 1 1 calc R . . . .
Cl1 Cl 0.54631(8) 0.35561(12) 0.28144(10) 0.0203(3) Uani 1 1 d . . . . .
O3 O 0.6205(3) 0.3958(4) 0.3379(3) 0.0321(10) Uani 1 1 d . . . . .
O4 O 0.5005(3) 0.4667(4) 0.2447(3) 0.0339(11) Uani 1 1 d . . . . .
O5 O 0.5502(3) 0.2776(4) 0.2037(3) 0.0273(10) Uani 1 1 d . . . . .
O6 O 0.5117(2) 0.2842(4) 0.3399(3) 0.0261(10) Uani 1 1 d . . . . .
H7A H 0.583(4) 0.682(8) 0.260(5) 0.04(3) Uiso 1 1 d D . . . .
H7B H 0.621(8) 0.617(9) 0.336(8) 0.12(5) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
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 Ni1 O2 89.96(16) . . ?
O1 Ni1 O7 83.14(17) . . ?
O1 Ni1 N1 173.43(18) . . ?
O1 Ni1 N2 96.52(18) . . ?
O1 Ni1 N3 106.90(18) . . ?
O2 Ni1 O7 171.59(16) . . ?
O2 Ni1 N2 94.55(18) . . ?
O2 Ni1 N3 88.39(18) . . ?
O7 Ni1 N2 91.01(17) . . ?
O7 Ni1 N3 89.02(18) . . ?
N1 Ni1 O2 94.95(17) . . ?
N1 Ni1 O7 92.31(18) . . ?
N1 Ni1 N2 78.76(18) . . ?
N1 Ni1 N3 77.67(18) . . ?
N2 Ni1 N3 156.41(18) . . ?
C16 O1 Ni1 127.3(4) . . ?
C24 O2 Ni1 124.3(4) . . ?
Ni1 O7 H7A 111(6) . . ?
Ni1 O7 H7B 114(10) . . ?
H7A O7 H7B 116(10) . . ?
C1 N1 Ni1 120.1(4) . . ?
C1 N1 C5 121.6(5) . . ?
C5 N1 Ni1 118.2(4) . . ?
C6 N2 Ni1 113.3(4) . . ?
C10 N2 Ni1 127.3(4) . . ?
C10 N2 C6 119.3(5) . . ?
C11 N3 Ni1 114.0(4) . . ?
C15 N3 Ni1 128.3(4) . . ?
C15 N3 C11 117.7(5) . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 C11 113.7(5) . . ?
C2 C1 C11 124.8(5) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(5) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.1(5) . . ?
N1 C5 C6 114.2(5) . . ?
C4 C5 C6 125.7(5) . . ?
N2 C6 C5 115.4(5) . . ?
N2 C6 C7 120.8(5) . . ?
C7 C6 C5 123.8(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(6) . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 123.1(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C1 114.5(5) . . ?
N3 C11 C12 123.4(5) . . ?
C12 C11 C1 122.1(5) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.1(6) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(6) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
N3 C15 C14 122.2(6) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
O1 C16 C17 114.3(5) . . ?
O1 C16 C23 125.2(5) . . ?
C23 C16 C17 120.5(5) . . ?
C18 C17 C16 122.3(5) . . ?
C22 C17 C16 119.4(5) . . ?
C22 C17 C18 118.2(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(6) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.9(5) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C16 C23 H23 117.6 . . ?
C16 C23 C24 124.8(5) . . ?
C24 C23 H23 117.6 . . ?
O2 C24 C23 125.6(5) . . ?
O2 C24 C25 114.5(5) . . ?
C23 C24 C25 119.9(5) . . ?
C26 C25 C24 118.3(5) . . ?
C30 C25 C24 124.5(5) . . ?
C30 C25 C26 117.2(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(6) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(6) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6(6) . . ?
C29 C30 H30 119.2 . . ?
O3 Cl1 O4 108.8(3) . . ?
O3 Cl1 O5 110.2(3) . . ?
O3 Cl1 O6 109.8(3) . . ?
O4 Cl1 O6 108.6(3) . . ?
O5 Cl1 O4 109.8(3) . . ?
O5 Cl1 O6 109.6(3) . . ?
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
Ni1 O1 1.982(4) . ?
Ni1 O2 2.018(4) . ?
Ni1 O7 2.094(4) . ?
Ni1 N1 1.997(5) . ?
Ni1 N2 2.107(5) . ?
Ni1 N3 2.135(5) . ?
O1 C16 1.264(7) . ?
O2 C24 1.268(7) . ?
O7 H7A 0.77(6) . ?
O7 H7B 0.77(6) . ?
N1 C1 1.328(7) . ?
N1 C5 1.345(7) . ?
N2 C6 1.359(7) . ?
N2 C10 1.325(8) . ?
N3 C11 1.351(7) . ?
N3 C15 1.344(7) . ?
C1 C2 1.389(8) . ?
C1 C11 1.499(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(8) . ?
C5 C6 1.471(8) . ?
C6 C7 1.395(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.514(8) . ?
C16 C23 1.391(8) . ?
C17 C18 1.398(8) . ?
C17 C22 1.388(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.401(8) . ?
C24 C25 1.504(8) . ?
C25 C26 1.408(8) . ?
C25 C30 1.404(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(8) . ?
C30 H30 0.9500 . ?
Cl1 O3 1.427(5) . ?
Cl1 O4 1.447(4) . ?
Cl1 O5 1.440(4) . ?
Cl1 O6 1.453(4) . ?
