#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:00:04 +0100 (jue 07 de ene de 2021) $
#$Revision: 260715 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/73/7127342.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_7127342
loop_
_publ_author_name
'Nguyen, Huong T. H.'
'Do, Loi H.'
_publ_section_title
;
 Organoiridium-quinone conjugates for facile hydrogen peroxide generation.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13381
_journal_page_last               13384
_journal_paper_doi               10.1039/d0cc04970k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C34.5 H38 Cl Ir N2 O5.5'
_chemical_formula_weight         796.32
_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
;
2020-07-20 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                95.058(2)
_cell_angle_beta                 94.646(3)
_cell_angle_gamma                112.464(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7989(15)
_cell_length_b                   9.4618(18)
_cell_length_c                   24.171(5)
_cell_measurement_reflns_used    7737
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.35
_cell_volume                     1629.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_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  0.0114
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8585
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         0.852
_exptl_absorpt_coefficient_mu    4.225
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5454
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.713
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0177P)²+19.8936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6412
_reflns_number_total             6530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04970k2.cif
_cod_data_source_block           Ir3a
_cod_depositor_comments          'Adding full bibliography for 7127342.cif.'
_cod_original_cell_volume        1629.0(5)
_cod_original_formula_sum        'C34.50 H38 Cl Ir N2 O5.50'
_cod_database_code               7127342
_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. 
;
_exptl_absorpt_special_details   sadabs
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
Ir1 Ir 0.45107(4) 0.00153(3) 0.18117(2) 0.01975(9) Uani 1 1 d . . . . .
N1 N 0.5296(9) -0.0679(7) 0.1052(3) 0.0223(13) Uani 1 1 d . . . . .
O1 O 1.0716(15) 0.8939(10) 0.4134(3) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.2972(12) -0.1220(11) 0.2453(4) 0.0364(9) Uani 1 1 d . U . . .
Cl1 Cl 0.7437(2) 0.00593(19) 0.22305(7) 0.0227(3) Uani 1 1 d . . . . .
O2 O 1.2417(14) 0.9853(10) 0.5140(3) 0.069(2) Uani 1 1 d . U . . .
N2 N 0.6141(8) 0.2091(6) 0.1543(2) 0.0168(11) Uani 1 1 d . . . . .
C2 C 0.3262(12) 0.0338(11) 0.2555(4) 0.0364(9) Uani 1 1 d . U . . .
O3 O 1.1122(12) 0.7722(11) 0.5984(3) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.2335(12) 0.0656(11) 0.2109(4) 0.0364(9) Uani 1 1 d . U . . .
C4 C 0.1545(12) -0.0669(11) 0.1678(4) 0.0364(9) Uani 1 1 d . U . . .
O4 O 0.8213(13) 0.4991(11) 0.5591(3) 0.067(2) Uani 1 1 d . . . . .
C5 C 0.1978(12) -0.1928(11) 0.1929(4) 0.0364(9) Uani 1 1 d . U . . .
C6 C 0.3699(16) -0.2046(15) 0.2871(5) 0.061(3) Uani 1 1 d . . . . .
H6A H 0.297755 -0.218617 0.318956 0.091 Uiso 1 1 calc R U . . .
H6B H 0.502138 -0.142506 0.300238 0.091 Uiso 1 1 calc R U . . .
H6C H 0.356578 -0.305473 0.268746 0.091 Uiso 1 1 calc R U . . .
C7 C 0.4162(17) 0.1361(14) 0.3109(5) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.537308 0.131041 0.321775 0.092 Uiso 1 1 calc R U . . .
H7B H 0.334455 0.100239 0.339863 0.092 Uiso 1 1 calc R U . . .
H7C H 0.434659 0.242851 0.306684 0.092 Uiso 1 1 calc R U . . .
C8 C 0.2138(15) 0.2184(12) 0.2034(6) 0.058(3) Uani 1 1 d . . . . .
H8A H 0.324336 0.304498 0.223020 0.087 Uiso 1 1 calc R U . . .
H8B H 0.101819 0.219047 0.218960 0.087 Uiso 1 1 calc R U . . .
H8C H 0.202589 0.229286 0.163475 0.087 Uiso 1 1 calc R U . . .
C9 C 0.0358(14) -0.0896(14) 0.1147(5) 0.055(3) Uani 1 1 d . . . . .
H9A H -0.094400 -0.117956 0.121769 0.082 Uiso 1 1 calc R U . . .
H9B H 0.045293 -0.172144 0.089276 0.082 Uiso 1 1 calc R U . . .
H9C H 0.077446 0.006252 0.097645 0.082 Uiso 1 1 calc R U . . .
C10 C 0.1327(15) -0.3556(11) 0.1691(5) 0.056(3) Uani 1 1 d . . . . .
H10A H 0.157610 -0.427094 0.190313 0.067 Uiso 1 1 calc R U . . .
H10B H 0.065786 -0.389315 0.132611 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4793(12) -0.2144(9) 0.0811(3) 0.0300(17) Uani 1 1 d . . . . .
H11 H 0.394835 -0.295758 0.097870 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5461(13) -0.2505(10) 0.0328(4) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.508709 -0.355080 0.017188 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6673(12) -0.1339(10) 0.0077(3) 0.0326(18) Uani 1 1 d . . . . .
H13 H 0.713243 -0.156256 -0.025789 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7208(11) 0.0172(9) 0.0324(3) 0.0256(16) Uani 1 1 d . . . . .
H14 H 0.805215 0.100134 0.016226 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6495(10) 0.0454(8) 0.0809(3) 0.0195(14) Uani 1 1 d . . . . .
C16 C 0.7037(10) 0.2050(8) 0.1102(3) 0.0190(14) Uani 1 1 d . . . . .
C17 C 0.6556(9) 0.3578(7) 0.1848(3) 0.0177(13) Uani 1 1 d . . . . .
C18 C 0.6179(11) 0.4708(8) 0.1594(3) 0.0245(15) Uani 1 1 d . . . . .
H18 H 0.563200 0.450779 0.121450 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6620(13) 0.6142(9) 0.1905(3) 0.0328(19) Uani 1 1 d . . . . .
H19 H 0.637755 0.692703 0.173618 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7404(12) 0.6428(9) 0.2457(3) 0.0296(17) Uani 1 1 d . . . . .
H20 H 0.771049 0.741391 0.266245 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7755(11) 0.5291(9) 0.2719(3) 0.0251(16) Uani 1 1 d . . . . .
C22 C 0.7338(10) 0.3861(8) 0.2407(3) 0.0197(14) Uani 1 1 d . . . . .
H22 H 0.758763 0.307821 0.257552 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7557(17) 0.6310(14) 0.3705(4) 0.0522(13) Uani 1 1 d . . . . .
H24A H 0.764288 0.730101 0.358016 0.063 Uiso 1 1 calc R U . . .
H24B H 0.621773 0.561658 0.366767 0.063 Uiso 1 1 calc R U . . .
C25 C 0.8379(17) 0.6590(14) 0.4311(4) 0.0522(13) Uani 1 1 d . . . . .
C26 C 1.0049(17) 0.8051(14) 0.4472(4) 0.0522(13) Uani 1 1 d . . . . .
C27 C 1.0975(17) 0.8451(14) 0.5073(4) 0.0522(13) Uani 1 1 d . . . . .
C28 C 1.0295(17) 0.7454(14) 0.5436(4) 0.0522(13) Uani 1 1 d . . . . .
C29 C 0.8730(17) 0.5959(14) 0.5260(4) 0.054(3) Uani 1 1 d . . . . .
C30 C 0.7734(16) 0.5581(14) 0.4675(4) 0.050(3) Uani 1 1 d . . . . .
C31 C 0.6104(17) 0.4061(16) 0.4535(5) 0.063(3) Uani 1 1 d . . . . .
H31A H 0.580596 0.358368 0.487752 0.094 Uiso 1 1 calc R U . . .
H31B H 0.642204 0.338229 0.426962 0.094 Uiso 1 1 calc R U . . .
H31C H 0.501927 0.422415 0.436676 0.094 Uiso 1 1 calc R U . . .
C32 C 1.376(2) 1.0414(19) 0.5643(5) 0.095(6) Uani 1 1 d . U . . .
H32A H 1.311025 1.050812 0.596695 0.142 Uiso 1 1 calc R U . . .
H32B H 1.471028 1.142517 0.560453 0.142 Uiso 1 1 calc R U . . .
H32C H 1.435638 0.968691 0.569804 0.142 Uiso 1 1 calc R U . . .
C33 C 0.994(2) 0.7955(17) 0.6390(4) 0.069(4) Uani 1 1 d . . . . .
H33A H 1.065396 0.825767 0.676408 0.103 Uiso 1 1 calc R U . . .
H33B H 0.884740 0.699404 0.638601 0.103 Uiso 1 1 calc R U . . .
H33C H 0.953362 0.876963 0.629170 0.103 Uiso 1 1 calc R U . . .
O34 O 0.8260(8) 0.3169(6) 0.0927(2) 0.0262(11) Uani 1 1 d . . . . .
C23 C 0.8571(12) 0.5587(10) 0.3329(3) 0.0297(17) Uani 1 1 d . . . . .
H23A H 0.990939 0.628322 0.336639 0.036 Uiso 1 1 calc R U . . .
H23B H 0.849159 0.459977 0.345644 0.036 Uiso 1 1 calc R U . . .
O100 O 0.1744(12) 0.3702(10) 0.0567(4) 0.0147(11) Uani 0.5 1 d . U P A -1
C101 C 0.2236(18) 0.4730(15) -0.0335(6) 0.0147(11) Uani 0.5 1 d . U P A -1
H10C H 0.336461 0.452942 -0.024736 0.022 Uiso 0.25 1 calc R U P A -1
H10D H 0.157989 0.415502 -0.069850 0.022 Uiso 0.25 1 calc R U P A -1
H10E H 0.258682 0.583649 -0.034939 0.022 Uiso 0.25 1 calc R U P A -1
H10F H 0.165627 0.515120 -0.061614 0.022 Uiso 0.25 1 calc R U P A -1
H10G H 0.344099 0.552560 -0.016500 0.022 Uiso 0.25 1 calc R U P A -1
H10H H 0.243405 0.384413 -0.051411 0.022 Uiso 0.25 1 calc R U P A -1
C102 C -0.0584(17) 0.4467(15) 0.0016(6) 0.0147(11) Uani 0.5 1 d . U P A -1
H10I H -0.125424 0.409013 0.033346 0.022 Uiso 0.25 1 calc R U P A -1
H10J H -0.034016 0.556293 0.001509 0.022 Uiso 0.25 1 calc R U P A -1
H10K H -0.134710 0.388146 -0.033402 0.022 Uiso 0.25 1 calc R U P A -1
H10L H -0.070676 0.493289 -0.032378 0.022 Uiso 0.25 1 calc R U P A -1
H10M H -0.162084 0.346009 -0.000541 0.022 Uiso 0.25 1 calc R U P A -1
H10N H -0.061390 0.514156 0.034370 0.022 Uiso 0.25 1 calc R U P A -1
C103 C 0.1108(18) 0.4279(15) 0.0063(6) 0.0147(11) Uani 0.5 1 d . 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'
Ir Ir -1.4442 7.9887 '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
N2 Ir1 N1 76.3(2) . . ?
N2 Ir1 C4 117.0(3) . . ?
N1 Ir1 C4 106.5(3) . . ?
N2 Ir1 C3 99.0(3) . . ?
N1 Ir1 C3 139.6(3) . . ?
C4 Ir1 C3 39.5(3) . . ?
N2 Ir1 C2 112.8(3) . . ?
N1 Ir1 C2 169.6(3) . . ?
C4 Ir1 C2 65.4(3) . . ?
C3 Ir1 C2 36.9(3) . . ?
N2 Ir1 C1 149.5(3) . . ?
N1 Ir1 C1 133.9(3) . . ?
C4 Ir1 C1 64.4(3) . . ?
C3 Ir1 C1 61.7(3) . . ?
C2 Ir1 C1 37.6(3) . . ?
N2 Ir1 C5 157.9(3) . . ?
N1 Ir1 C5 104.8(3) . . ?
C4 Ir1 C5 41.1(3) . . ?
C3 Ir1 C5 65.5(3) . . ?
C2 Ir1 C5 64.8(3) . . ?
C1 Ir1 C5 37.3(3) . . ?
N2 Ir1 Cl1 85.01(16) . . ?
N1 Ir1 Cl1 85.15(16) . . ?
C4 Ir1 Cl1 156.7(3) . . ?
C3 Ir1 Cl1 135.0(2) . . ?
C2 Ir1 Cl1 100.3(2) . . ?
C1 Ir1 Cl1 92.9(2) . . ?
C5 Ir1 Cl1 117.1(3) . . ?
C15 N1 C11 117.7(7) . . ?
C15 N1 Ir1 116.0(5) . . ?
C11 N1 Ir1 126.2(6) . . ?
C5 C1 C2 113.0(9) . . ?
C5 C1 C6 123.8(9) . . ?
C2 C1 C6 123.2(9) . . ?
C5 C1 Ir1 71.5(5) . . ?
C2 C1 Ir1 70.6(5) . . ?
C6 C1 Ir1 125.4(6) . . ?
C27 O2 C32 122.0(11) . . ?
C16 N2 C17 117.0(6) . . ?
C16 N2 Ir1 118.7(4) . . ?
C17 N2 Ir1 123.8(4) . . ?
C3 C2 C1 107.1(8) . . ?
C3 C2 C7 127.8(10) . . ?
C1 C2 C7 124.4(9) . . ?
C3 C2 Ir1 71.4(5) . . ?
C1 C2 Ir1 71.9(5) . . ?
C7 C2 Ir1 129.8(6) . . ?
C28 O3 C33 113.3(8) . . ?
C2 C3 C4 110.9(9) . . ?
C2 C3 C8 127.4(9) . . ?
C4 C3 C8 121.7(9) . . ?
C2 C3 Ir1 71.7(5) . . ?
C4 C3 Ir1 69.4(5) . . ?
C8 C3 Ir1 124.6(6) . . ?
C3 C4 C9 130.2(9) . . ?
C3 C4 C5 104.6(8) . . ?
C9 C4 C5 124.8(9) . . ?
C3 C4 Ir1 71.1(5) . . ?
C9 C4 Ir1 127.9(7) . . ?
C5 C4 Ir1 71.1(5) . . ?
C1 C5 C10 128.4(10) . . ?
C1 C5 C4 104.3(8) . . ?
C10 C5 C4 127.1(9) . . ?
C1 C5 Ir1 71.2(5) . . ?
C10 C5 Ir1 129.0(6) . . ?
C4 C5 Ir1 67.8(5) . . ?
N1 C11 C12 122.5(8) . . ?
C13 C12 C11 119.5(7) . . ?
C12 C13 C14 118.4(7) . . ?
C15 C14 C13 119.1(8) . . ?
N1 C15 C14 122.7(7) . . ?
N1 C15 C16 115.4(6) . . ?
C14 C15 C16 121.9(7) . . ?
O34 C16 N2 127.3(6) . . ?
O34 C16 C15 119.7(6) . . ?
N2 C16 C15 113.0(6) . . ?
C18 C17 C22 120.8(6) . . ?
C18 C17 N2 120.8(6) . . ?
C22 C17 N2 118.4(6) . . ?
C17 C18 C19 118.9(7) . . ?
C20 C19 C18 120.5(7) . . ?
C19 C20 C21 121.0(7) . . ?
C20 C21 C22 118.7(7) . . ?
C20 C21 C23 121.2(7) . . ?
C22 C21 C23 120.1(7) . . ?
C17 C22 C21 120.1(7) . . ?
C25 C24 C23 111.7(8) . . ?
C30 C25 C26 121.8(9) . . ?
C30 C25 C24 123.5(11) . . ?
C26 C25 C24 114.7(11) . . ?
O1 C26 C25 122.3(9) . . ?
O1 C26 C27 118.8(11) . . ?
C25 C26 C27 118.9(11) . . ?
C28 C27 O2 131.3(9) . . ?
C28 C27 C26 118.8(11) . . ?
O2 C27 C26 110.0(10) . . ?
C27 C28 O3 121.6(11) . . ?
C27 C28 C29 121.5(9) . . ?
O3 C28 C29 116.7(11) . . ?
O4 C29 C28 120.7(10) . . ?
O4 C29 C30 119.0(12) . . ?
C28 C29 C30 120.3(11) . . ?
C25 C30 C31 124.5(10) . . ?
C25 C30 C29 118.4(11) . . ?
C31 C30 C29 117.0(11) . . ?
C21 C23 C24 112.4(7) . . ?
C101 C103 C102 118.5(12) . . ?
C101 C103 O100 119.9(11) . . ?
C102 C103 O100 121.4(10) . . ?
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
Ir1 N2 2.085(6) . ?
Ir1 N1 2.110(6) . ?
Ir1 C4 2.138(8) . ?
Ir1 C3 2.161(9) . ?
Ir1 C2 2.165(9) . ?
Ir1 C1 2.181(9) . ?
Ir1 C5 2.184(8) . ?
Ir1 Cl1 2.4040(17) . ?
N1 C15 1.344(9) . ?
N1 C11 1.349(9) . ?
O1 C26 1.224(15) . ?
C1 C5 1.396(13) . ?
C1 C2 1.400(13) . ?
C1 C6 1.528(14) . ?
O2 C27 1.357(15) . ?
O2 C32 1.452(13) . ?
N2 C16 1.328(9) . ?
N2 C17 1.435(8) . ?
C2 C3 1.369(13) . ?
C2 C7 1.524(14) . ?
O3 C28 1.383(11) . ?
O3 C33 1.455(13) . ?
C3 C4 1.453(13) . ?
C3 C8 1.536(14) . ?
C4 C9 1.469(13) . ?
C4 C5 1.517(13) . ?
O4 C29 1.241(15) . ?
C5 C10 1.469(13) . ?
C11 C12 1.383(12) . ?
C12 C13 1.377(13) . ?
C13 C14 1.388(11) . ?
C14 C15 1.385(10) . ?
C15 C16 1.495(9) . ?
C16 O34 1.257(9) . ?
C17 C18 1.391(10) . ?
C17 C22 1.395(10) . ?
C18 C19 1.395(10) . ?
C19 C20 1.380(12) . ?
C20 C21 1.395(11) . ?
C21 C22 1.396(10) . ?
C21 C23 1.517(10) . ?
C24 C25 1.510(12) . ?
C24 C23 1.529(12) . ?
C25 C30 1.337(17) . ?
C25 C26 1.485(17) . ?
C26 C27 1.518(13) . ?
C27 C28 1.334(17) . ?
C28 C29 1.470(18) . ?
C29 C30 1.501(13) . ?
C30 C31 1.498(18) . ?
O100 C103 1.500(16) . ?
C101 C103 1.343(17) . ?
C102 C103 1.395(17) . ?
