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#$Date: 2025-10-28 10:31:35 +0200 (Tue, 28 Oct 2025) $
#$Revision: 303013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/60/1576083.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_1576083
loop_
_publ_author_name
'Chakraborty, Soumi'
'Agyekum, Kianna'
'Kim, Dooyoung'
'Teets, Thomas S.'
_publ_section_title
;
 Ligand substituents modulate excited-state lifetime and energy-transfer
 reactivity in Cu(i) photosensitizers supported by salicylaldimine and
 isocyanide ligands
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07286G
_journal_year                    2025
_chemical_formula_sum            'C49 H57 Cu N2 O'
_chemical_formula_weight         753.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.426(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7921(9)
_cell_length_b                   13.6940(11)
_cell_length_c                   26.008(2)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.66
_cell_volume                     4130.5(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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.194
_diffrn_reflns_theta_min         3.456
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0334
_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)+(0.0500P)²+2.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7049
_reflns_number_total             7523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07286g9.cif
_cod_data_source_block           Cu7
_cod_original_cell_volume        4130.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576083
_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   0.703
_shelx_estimated_absorpt_t_max   0.932
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.24173(9) 0.25563(8) 0.56301(4) 0.0287(2) Uani 1 1 d . . . . .
Cu1 Cu 0.20235(2) 0.31364(2) 0.49436(2) 0.02550(8) Uani 1 1 d . . . . .
N1 N 0.03657(10) 0.33490(9) 0.49627(5) 0.0222(2) Uani 1 1 d . . . . .
N2 N 0.35354(10) 0.32166(9) 0.41451(5) 0.0215(2) Uani 1 1 d . . . . .
C1 C -0.01078(13) 0.28896(11) 0.53058(6) 0.0261(3) Uani 1 1 d . . . . .
H1A H -0.092337 0.293496 0.526299 0.031 Uiso 1 1 calc R U . . .
C11 C -0.03481(12) 0.39560(10) 0.45865(5) 0.0222(3) Uani 1 1 d . . . . .
C12 C 0.00657(15) 0.42337(13) 0.41416(6) 0.0349(4) Uani 1 1 d . . . . .
H12A H 0.080544 0.401731 0.409444 0.042 Uiso 1 1 calc R U . . .
C13 C -0.05832(16) 0.48219(13) 0.37649(6) 0.0369(4) Uani 1 1 d . . . . .
H13A H -0.028052 0.499541 0.346282 0.044 Uiso 1 1 calc R U . . .
C14 C -0.16570(14) 0.51611(11) 0.38180(6) 0.0282(3) Uani 1 1 d . . . . .
C15 C -0.20576(13) 0.49028(12) 0.42700(6) 0.0310(3) Uani 1 1 d . . . . .
H15A H -0.278943 0.513437 0.431985 0.037 Uiso 1 1 calc R U . . .
C16 C -0.14183(13) 0.43166(11) 0.46499(6) 0.0277(3) Uani 1 1 d . . . . .
H16A H -0.171263 0.415920 0.495641 0.033 Uiso 1 1 calc R U . . .
C17 C -0.23705(16) 0.57756(13) 0.33978(7) 0.0372(4) Uani 1 1 d . . . . .
H17A H -0.186409 0.621715 0.324715 0.056 Uiso 1 1 calc R U . . .
H17B H -0.292868 0.615911 0.355010 0.056 Uiso 1 1 calc R U . . .
H17C H -0.278204 0.534949 0.312324 0.056 Uiso 1 1 calc R U . . .
C21 C 0.16763(13) 0.22019(10) 0.58884(5) 0.0242(3) Uani 1 1 d . . . . .
C22 C 0.20781(15) 0.16459(12) 0.63478(6) 0.0310(3) Uani 1 1 d . . . . .
H22A H 0.288536 0.157050 0.646167 0.037 Uiso 1 1 calc R U . . .
C23 C 0.13440(16) 0.12171(13) 0.66305(6) 0.0378(4) Uani 1 1 d . . . . .
H23A H 0.164920 0.084591 0.693248 0.045 Uiso 1 1 calc R U . . .
C24 C 0.01515(17) 0.13165(15) 0.64818(7) 0.0437(4) Uani 1 1 d . . . . .
H24A H -0.035694 0.101010 0.667674 0.052 Uiso 1 1 calc R U . . .
C25 C -0.02712(16) 0.18666(13) 0.60479(7) 0.0374(4) Uani 1 1 d . . . . .
H25A H -0.108193 0.194490 0.594942 0.045 Uiso 1 1 calc R U . . .
C26 C 0.04542(13) 0.23202(11) 0.57427(6) 0.0258(3) Uani 1 1 d . . . . .
C31 C 0.58899(11) 0.26662(10) 0.44743(5) 0.0204(3) Uani 1 1 d . . . . .
C32 C 0.63506(12) 0.17288(11) 0.44954(5) 0.0230(3) Uani 1 1 d . . . . .
H32A H 0.641776 0.140446 0.417936 0.028 Uiso 1 1 calc R U . . .
C33 C 0.67160(12) 0.12558(11) 0.49719(6) 0.0238(3) Uani 1 1 d . . . . .
C34 C 0.66292(12) 0.17658(11) 0.54279(6) 0.0231(3) Uani 1 1 d . . . . .
H34A H 0.686166 0.145095 0.575551 0.028 Uiso 1 1 calc R U . . .
C35 C 0.62116(11) 0.27257(11) 0.54204(5) 0.0218(3) Uani 1 1 d . . . . .
C36 C 0.58349(12) 0.31625(10) 0.49364(6) 0.0219(3) Uani 1 1 d . . . . .
H36A H 0.553613 0.380820 0.492116 0.026 Uiso 1 1 calc R U . . .
C40 C 0.29625(12) 0.32106(11) 0.44629(6) 0.0252(3) Uani 1 1 d . . . . .
C41 C 0.42735(12) 0.32977(10) 0.37824(5) 0.0193(3) Uani 1 1 d . . . . .
C42 C 0.54477(12) 0.30921(10) 0.39495(5) 0.0207(3) Uani 1 1 d . . . . .
C43 C 0.61825(12) 0.32330(11) 0.35926(6) 0.0243(3) Uani 1 1 d . . . . .
H43A H 0.698076 0.309172 0.369243 0.029 Uiso 1 1 calc R U . . .
C44 C 0.57619(13) 0.35769(11) 0.30937(6) 0.0263(3) Uani 1 1 d . . . . .
H44A H 0.627890 0.369883 0.286013 0.032 Uiso 1 1 calc R U . . .
C45 C 0.45926(12) 0.37445(10) 0.29328(5) 0.0233(3) Uani 1 1 d . . . . .
H45A H 0.431756 0.397660 0.258855 0.028 Uiso 1 1 calc R U . . .
C46 C 0.38123(12) 0.35782(10) 0.32675(5) 0.0197(3) Uani 1 1 d . . . . .
C51 C 0.25504(12) 0.36417(10) 0.30636(5) 0.0204(3) Uani 1 1 d . . . . .
C52 C 0.18176(12) 0.28810(10) 0.31459(5) 0.0214(3) Uani 1 1 d . . . . .
H52A H 0.212294 0.233583 0.335122 0.026 Uiso 1 1 calc R U . . .
C53 C 0.06445(12) 0.29059(10) 0.29323(5) 0.0214(3) Uani 1 1 d . . . . .
C54 C 0.02247(12) 0.37200(10) 0.26323(5) 0.0227(3) Uani 1 1 d . . . . .
H54A H -0.057197 0.374576 0.248300 0.027 Uiso 1 1 calc R U . . .
C55 C 0.09320(12) 0.44948(10) 0.25442(5) 0.0217(3) Uani 1 1 d . . . . .
C56 C 0.21042(12) 0.44394(10) 0.27620(5) 0.0215(3) Uani 1 1 d . . . . .
H56A H 0.260453 0.495488 0.270315 0.026 Uiso 1 1 calc R U . . .
C331 C 0.7413(2) -0.02468(14) 0.55164(7) 0.0550(6) Uani 1 1 d . . . . .
H33A H 0.770974 -0.091128 0.549607 0.082 Uiso 1 1 calc R U . . .
H33B H 0.798129 0.014746 0.574901 0.082 Uiso 1 1 calc R U . . .
H33C H 0.669207 -0.026872 0.565387 0.082 Uiso 1 1 calc R U . . .
C332 C 0.83179(15) 0.02336(14) 0.47567(8) 0.0462(5) Uani 1 1 d . . . . .
H33D H 0.817786 0.052529 0.440679 0.069 Uiso 1 1 calc R U . . .
H33E H 0.888953 0.062446 0.498977 0.069 Uiso 1 1 calc R U . . .
H33F H 0.860841 -0.043331 0.473710 0.069 Uiso 1 1 calc R U . . .
C333 C 0.63081(15) -0.04429(12) 0.46189(7) 0.0358(4) Uani 1 1 d . . . . .
H33G H 0.614424 -0.016882 0.426509 0.054 Uiso 1 1 calc R U . . .
H33H H 0.662709 -0.110151 0.460653 0.054 Uiso 1 1 calc R U . . .
H33I H 0.559359 -0.047415 0.476073 0.054 Uiso 1 1 calc R U . . .
C334 C 0.71854(14) 0.02093(12) 0.49705(6) 0.0311(3) Uani 1 1 d . . . . .
C351 C 0.6398(2) 0.26579(15) 0.64120(7) 0.0468(5) Uani 1 1 d . . . . .
H35A H 0.712575 0.230124 0.643266 0.070 Uiso 1 1 calc R U . . .
H35B H 0.643350 0.306588 0.672407 0.070 Uiso 1 1 calc R U . . .
H35C H 0.576109 0.219191 0.639148 0.070 Uiso 1 1 calc R U . . .
C352 C 0.50666(15) 0.38583(15) 0.58962(7) 0.0422(4) Uani 1 1 d . . . . .
H35D H 0.493612 0.427479 0.558463 0.063 Uiso 1 1 calc R U . . .
H35E H 0.443156 0.339026 0.587654 0.063 Uiso 1 1 calc R U . . .
H35F H 0.510397 0.426423 0.620914 0.063 Uiso 1 1 calc R U . . .
C353 C 0.71920(15) 0.40603(14) 0.59845(7) 0.0404(4) Uani 1 1 d . . . . .
H35G H 0.792942 0.371981 0.600350 0.061 Uiso 1 1 calc R U . . .
H35H H 0.707048 0.450120 0.568271 0.061 Uiso 1 1 calc R U . . .
H35I H 0.720334 0.443870 0.630520 0.061 Uiso 1 1 calc R U . . .
C354 C 0.62032(13) 0.33053(11) 0.59247(6) 0.0271(3) Uani 1 1 d . . . . .
C531 C 0.00855(19) 0.17166(15) 0.35873(7) 0.0485(5) Uani 1 1 d . . . . .
H53A H 0.090177 0.154842 0.369484 0.073 Uiso 1 1 calc R U . . .
H53B H -0.011189 0.224937 0.380686 0.073 Uiso 1 1 calc R U . . .
H53C H -0.039018 0.114431 0.362694 0.073 Uiso 1 1 calc R U . . .
C532 C -0.14169(14) 0.22972(14) 0.28610(9) 0.0463(5) Uani 1 1 d . . . . .
H53D H -0.158021 0.250754 0.249490 0.069 Uiso 1 1 calc R U . . .
H53E H -0.188407 0.172159 0.290473 0.069 Uiso 1 1 calc R U . . .
H53F H -0.160577 0.282665 0.308464 0.069 Uiso 1 1 calc R U . . .
C533 C 0.01165(17) 0.11883(13) 0.26734(8) 0.0429(4) Uani 1 1 d . . . . .
H53G H -0.002509 0.139124 0.230604 0.064 Uiso 1 1 calc R U . . .
H53H H 0.092425 0.099066 0.277755 0.064 Uiso 1 1 calc R U . . .
H53I H -0.038646 0.063666 0.271776 0.064 Uiso 1 1 calc R U . . .
C534 C -0.01381(13) 0.20409(11) 0.30152(6) 0.0253(3) Uani 1 1 d . . . . .
C551 C 0.08023(19) 0.63150(12) 0.25690(8) 0.0487(5) Uani 1 1 d . . . . .
H55A H 0.164021 0.633711 0.268521 0.073 Uiso 1 1 calc R U . . .
H55B H 0.054909 0.690143 0.236415 0.073 Uiso 1 1 calc R U . . .
H55C H 0.042349 0.628765 0.287448 0.073 Uiso 1 1 calc R U . . .
C552 C 0.10306(16) 0.54682(15) 0.17387(7) 0.0420(4) Uani 1 1 d . . . . .
H55D H 0.187217 0.547697 0.184125 0.063 Uiso 1 1 calc R U . . .
H55E H 0.079693 0.490013 0.151536 0.063 Uiso 1 1 calc R U . . .
H55F H 0.077340 0.606695 0.154600 0.063 Uiso 1 1 calc R U . . .
C553 C -0.08302(14) 0.53939(13) 0.20557(7) 0.0355(4) Uani 1 1 d . . . . .
H55G H -0.105513 0.481722 0.183800 0.053 Uiso 1 1 calc R U . . .
H55H H -0.120033 0.537151 0.236391 0.053 Uiso 1 1 calc R U . . .
H55I H -0.107474 0.598529 0.185359 0.053 Uiso 1 1 calc R U . . .
C554 C 0.04804(13) 0.54062(11) 0.22301(6) 0.0284(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C21 O1 Cu1 124.32(9) . . ?
C40 Cu1 O1 125.76(5) . . ?
C40 Cu1 N1 137.24(6) . . ?
O1 Cu1 N1 96.33(5) . . ?
C1 N1 C11 118.52(12) . . ?
C1 N1 Cu1 119.60(10) . . ?
C11 N1 Cu1 121.78(9) . . ?
C40 N2 C41 174.96(15) . . ?
N1 C1 C26 127.77(14) . . ?
C12 C11 C16 117.69(14) . . ?
C12 C11 N1 118.41(13) . . ?
C16 C11 N1 123.86(13) . . ?
C13 C12 C11 121.06(15) . . ?
C14 C13 C12 121.61(15) . . ?
C13 C14 C15 117.25(14) . . ?
C13 C14 C17 121.13(15) . . ?
C15 C14 C17 121.61(15) . . ?
C16 C15 C14 121.75(14) . . ?
C15 C16 C11 120.59(14) . . ?
O1 C21 C22 118.98(14) . . ?
O1 C21 C26 124.35(13) . . ?
C22 C21 C26 116.67(14) . . ?
C23 C22 C21 122.32(16) . . ?
C22 C23 C24 120.92(15) . . ?
C25 C24 C23 118.60(16) . . ?
C24 C25 C26 122.45(17) . . ?
C25 C26 C21 119.00(14) . . ?
C25 C26 C1 116.33(14) . . ?
C21 C26 C1 124.66(13) . . ?
C32 C31 C36 119.69(13) . . ?
C32 C31 C42 117.83(12) . . ?
C36 C31 C42 122.46(13) . . ?
C31 C32 C33 121.25(13) . . ?
C32 C33 C34 117.64(13) . . ?
C32 C33 C334 118.97(13) . . ?
C34 C33 C334 123.39(13) . . ?
C33 C34 C35 122.45(13) . . ?
C36 C35 C34 117.99(13) . . ?
C36 C35 C354 120.02(13) . . ?
C34 C35 C354 121.96(13) . . ?
C35 C36 C31 120.91(13) . . ?
N2 C40 Cu1 176.62(14) . . ?
N2 C41 C42 118.35(12) . . ?
N2 C41 C46 118.93(12) . . ?
C42 C41 C46 122.71(12) . . ?
C43 C42 C41 117.63(13) . . ?
C43 C42 C31 120.55(13) . . ?
C41 C42 C31 121.66(12) . . ?
C44 C43 C42 120.73(13) . . ?
C43 C44 C45 120.48(13) . . ?
C44 C45 C46 121.14(13) . . ?
C45 C46 C41 117.02(12) . . ?
C45 C46 C51 119.85(12) . . ?
C41 C46 C51 123.02(12) . . ?
C56 C51 C52 119.43(13) . . ?
C56 C51 C46 119.88(12) . . ?
C52 C51 C46 120.58(12) . . ?
C51 C52 C53 121.20(13) . . ?
C52 C53 C54 117.85(13) . . ?
C52 C53 C534 120.10(12) . . ?
C54 C53 C534 122.03(13) . . ?
C55 C54 C53 122.43(13) . . ?
C54 C55 C56 117.99(12) . . ?
C54 C55 C554 123.14(13) . . ?
C56 C55 C554 118.86(13) . . ?
C51 C56 C55 121.09(13) . . ?
C331 C334 C33 112.42(13) . . ?
C331 C334 C333 107.52(15) . . ?
C33 C334 C333 109.84(12) . . ?
C331 C334 C332 109.09(16) . . ?
C33 C334 C332 108.51(14) . . ?
C333 C334 C332 109.42(13) . . ?
C352 C354 C351 109.04(14) . . ?
C352 C354 C35 110.84(12) . . ?
C351 C354 C35 112.65(13) . . ?
C352 C354 C353 108.20(14) . . ?
C351 C354 C353 107.86(14) . . ?
C35 C354 C353 108.10(12) . . ?
C531 C534 C532 108.06(15) . . ?
C531 C534 C533 109.04(15) . . ?
C532 C534 C533 108.10(15) . . ?
C531 C534 C53 110.94(12) . . ?
C532 C534 C53 111.97(13) . . ?
C533 C534 C53 108.66(12) . . ?
C553 C554 C551 108.13(14) . . ?
C553 C554 C55 112.57(13) . . ?
C551 C554 C55 109.18(12) . . ?
C553 C554 C552 108.05(13) . . ?
C551 C554 C552 109.61(15) . . ?
C55 C554 C552 109.26(13) . . ?
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
O1 C21 1.2894(18) . ?
O1 Cu1 1.9323(11) . ?
Cu1 C40 1.8167(15) . ?
Cu1 N1 1.9859(12) . ?
N1 C1 1.2977(19) . ?
N1 C11 1.4348(18) . ?
N2 C40 1.158(2) . ?
N2 C41 1.3988(18) . ?
C1 C26 1.437(2) . ?
C11 C12 1.388(2) . ?
C11 C16 1.392(2) . ?
C12 C13 1.387(2) . ?
C13 C14 1.379(2) . ?
C14 C15 1.390(2) . ?
C14 C17 1.509(2) . ?
C15 C16 1.385(2) . ?
C21 C22 1.424(2) . ?
C21 C26 1.431(2) . ?
C22 C23 1.366(2) . ?
C23 C24 1.396(3) . ?
C24 C25 1.373(3) . ?
C25 C26 1.412(2) . ?
C31 C32 1.391(2) . ?
C31 C36 1.392(2) . ?
C31 C42 1.4891(19) . ?
C32 C33 1.396(2) . ?
C33 C34 1.396(2) . ?
C33 C334 1.537(2) . ?
C34 C35 1.403(2) . ?
C35 C36 1.392(2) . ?
C35 C354 1.5347(19) . ?
C41 C42 1.403(2) . ?
C41 C46 1.4046(19) . ?
C42 C43 1.393(2) . ?
C43 C44 1.385(2) . ?
C44 C45 1.386(2) . ?
C45 C46 1.395(2) . ?
C46 C51 1.4892(19) . ?
C51 C56 1.3914(19) . ?
C51 C52 1.394(2) . ?
C52 C53 1.395(2) . ?
C53 C54 1.399(2) . ?
C53 C534 1.541(2) . ?
C54 C55 1.394(2) . ?
C55 C56 1.398(2) . ?
C55 C554 1.5332(19) . ?
C331 C334 1.530(2) . ?
C332 C334 1.537(2) . ?
C333 C334 1.537(2) . ?
C351 C354 1.530(2) . ?
C352 C354 1.529(2) . ?
C353 C354 1.545(2) . ?
C531 C534 1.529(2) . ?
C532 C534 1.529(2) . ?
C533 C534 1.530(2) . ?
C551 C554 1.533(2) . ?
C552 C554 1.537(2) . ?
C553 C554 1.530(2) . ?
