#------------------------------------------------------------------------------
#$Date: 2019-06-26 11:05:20 +0300 (Wed, 26 Jun 2019) $
#$Revision: 216579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551914.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_1551914
loop_
_publ_author_name
'Shiyu Zhang'
'Marie M. Melzer'
'S. Nermin Sen'
'Nihan Celebi-Olcum'
'Timothy H. Warren'
_publ_section_title
;
 A motif for reversible nitric oxide interactions in metalloenzymes
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              663
_journal_page_last               669
_journal_paper_doi               10.1038/nchem.2502
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C38 H59 B1 Cl4 Cu1 N7'
_chemical_formula_sum            'C19 H26.5 B0.5 Cl2 Cu0.5 N3.5'
_chemical_formula_weight         412.01
_chemical_name_common            iPr2TpCuCNArMe2
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.779(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6639(4)
_cell_length_b                   15.4161(5)
_cell_length_c                   22.4366(8)
_cell_measurement_reflns_used    5802
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.051
_cell_measurement_theta_min      4.472
_cell_volume                     4375.1(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  ApexII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.603
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       rod
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0578
_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)+(0.0738P)²+6.5606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8219
_reflns_number_total             10844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2502-s4.cif
_cod_data_source_block           iPr2TpCuCNArMe2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H26.50 B0.50 Cl2 Cu0.50 N3.50'
_cod_database_code               1551914
_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   0.597
_shelx_estimated_absorpt_t_max   0.841
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
Cu1 Cu 0.82026(2) 0.26147(2) 0.18381(2) 0.02299(10) Uani 1 1 d . . . . .
Cl2 Cl 1.51759(8) 0.24830(6) 0.30344(4) 0.0461(2) Uani 1 1 d . . . . .
Cl1 Cl 1.36385(8) 0.27484(8) 0.20461(5) 0.0618(3) Uani 1 1 d . . . . .
N5 N 0.69833(17) 0.33318(14) 0.14276(10) 0.0227(4) Uani 1 1 d . . . . .
N3 N 0.72355(17) 0.15473(14) 0.18434(9) 0.0225(4) Uani 1 1 d . . . . .
N6 N 0.64387(17) 0.29262(14) 0.09628(9) 0.0219(4) Uani 1 1 d . . . . .
N4 N 0.67052(17) 0.13752(13) 0.13066(9) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.79649(17) 0.20543(14) 0.05949(9) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.87395(17) 0.22558(13) 0.10215(10) 0.0222(4) Uani 1 1 d . . . . .
C28 C 0.9078(2) 0.30712(17) 0.24192(12) 0.0249(5) Uani 1 1 d . . . . .
C19 C 0.5411(2) 0.02978(17) 0.08509(12) 0.0241(5) Uani 1 1 d . . . . .
H19 H 0.5754 0.0389 0.0474 0.029 Uiso 1 1 calc R U . . .
N7 N 0.96601(18) 0.33924(15) 0.27726(10) 0.0264(5) Uani 1 1 d . . . . .
C6 C 0.6135(2) 0.06324(16) 0.13487(11) 0.0222(5) Uani 1 1 d . . . . .
B1 B 0.6798(2) 0.20083(18) 0.07736(13) 0.0218(5) Uani 1 1 d . . . . .
C16 C 0.7438(2) 0.09104(18) 0.28561(12) 0.0266(5) Uani 1 1 d . . . . .
H16 H 0.7425 0.1510 0.3001 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4924(2) 0.32205(18) 0.02157(12) 0.0281(5) Uani 1 1 d . . . . .
H25 H 0.4807 0.2592 0.0217 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5674(2) 0.41992(17) 0.10845(12) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.9666(2) 0.22383(16) 0.07535(12) 0.0246(5) Uani 1 1 d . . . . .
C3 C 0.8404(2) 0.19205(17) 0.00613(11) 0.0255(5) Uani 1 1 d . . . . .
C9 C 0.5638(2) 0.34468(17) 0.07502(11) 0.0236(5) Uani 1 1 d . . . . .
C4 C 0.6996(2) 0.09123(16) 0.22175(11) 0.0229(5) Uani 1 1 d . . . . .
C37 C 1.4925(3) 0.2396(2) 0.22577(14) 0.0374(7) Uani 1 1 d . . . . .
H37A H 1.5435 0.2743 0.2054 0.045 Uiso 1 1 calc R U . . .
H37B H 1.5009 0.1797 0.2137 0.045 Uiso 1 1 calc R U . . .
C29 C 1.0367(2) 0.37265(18) 0.32135(12) 0.0267(5) Uani 1 1 d . . . . .
C5 C 0.6303(2) 0.03176(17) 0.19246(12) 0.0254(5) Uani 1 1 d . . . . .
C13 C 0.7789(2) 0.1660(2) -0.04986(12) 0.0307(6) Uani 1 1 d . . . . .
H13 H 0.7034 0.1742 -0.0437 0.037 Uiso 1 1 calc R U . . .
C10 C 1.0693(2) 0.24257(18) 0.10939(14) 0.0296(6) Uani 1 1 d . . . . .
H10 H 1.0623 0.2231 0.1506 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6524(2) 0.40999(17) 0.15018(12) 0.0248(5) Uani 1 1 d . . . . .
C17 C 0.8578(3) 0.0610(2) 0.28973(14) 0.0396(7) Uani 1 1 d . . . . .
H17A H 0.8615 0.0018 0.2767 0.059 Uiso 1 1 calc R U . . .
H17B H 0.8849 0.0652 0.3303 0.059 Uiso 1 1 calc R U . . .
H17C H 0.8991 0.0968 0.2648 0.059 Uiso 1 1 calc R U . . .
C2 C 0.9485(2) 0.20268(19) 0.01499(13) 0.0295(6) Uani 1 1 d . . . . .
C24 C 0.6575(3) 0.4402(2) 0.25966(14) 0.0402(7) Uani 1 1 d . . . . .
H24A H 0.5816 0.4405 0.2592 0.060 Uiso 1 1 calc R U . . .
H24B H 0.6850 0.4787 0.2903 0.060 Uiso 1 1 calc R U . . .
H24C H 0.6829 0.3825 0.2676 0.060 Uiso 1 1 calc R U . . .
C34 C 1.1112(2) 0.3158(2) 0.34768(14) 0.0340(6) Uani 1 1 d . . . . .
C26 C 0.5440(3) 0.3458(2) -0.03617(14) 0.0408(7) Uani 1 1 d . . . . .
H26A H 0.5536 0.4075 -0.0379 0.061 Uiso 1 1 calc R U . . .
H26B H 0.4994 0.3273 -0.0696 0.061 Uiso 1 1 calc R U . . .
H26C H 0.6114 0.3175 -0.0374 0.061 Uiso 1 1 calc R U . . .
C30 C 1.0290(2) 0.45982(19) 0.33677(14) 0.0325(6) Uani 1 1 d . . . . .
C21 C 0.5203(2) -0.06770(18) 0.09189(13) 0.0299(6) Uani 1 1 d . . . . .
H21A H 0.5863 -0.0984 0.0940 0.045 Uiso 1 1 calc R U . . .
H21B H 0.4777 -0.0880 0.0581 0.045 Uiso 1 1 calc R U . . .
H21C H 0.4837 -0.0777 0.1277 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4369(2) 0.08008(19) 0.08257(14) 0.0313(6) Uani 1 1 d . . . . .
H20A H 0.3988 0.0674 0.1175 0.047 Uiso 1 1 calc R U . . .
H20B H 0.3951 0.0632 0.0476 0.047 Uiso 1 1 calc R U . . .
H20C H 0.4513 0.1412 0.0810 0.047 Uiso 1 1 calc R U . . .
C35 C 0.9462(3) 0.5169(2) 0.30765(18) 0.0460(8) Uani 1 1 d . . . . .
H35A H 0.8778 0.4994 0.3198 0.069 Uiso 1 1 calc R U . . .
H35B H 0.9486 0.5121 0.2651 0.069 Uiso 1 1 calc R U . . .
H35C H 0.9591 0.5760 0.3194 0.069 Uiso 1 1 calc R U . . .
C33 C 1.1803(3) 0.3493(3) 0.39235(16) 0.0446(8) Uani 1 1 d . . . . .
C18 C 0.6748(3) 0.0368(2) 0.32572(14) 0.0402(7) Uani 1 1 d . . . . .
H18A H 0.6038 0.0587 0.3233 0.060 Uiso 1 1 calc R U . . .
H18B H 0.7026 0.0402 0.3662 0.060 Uiso 1 1 calc R U . . .
H18C H 0.6749 -0.0226 0.3128 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6940(2) 0.47042(18) 0.19905(13) 0.0288(6) Uani 1 1 d . . . . .
H22 H 0.7714 0.4689 0.2001 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6581(3) 0.5636(2) 0.18677(17) 0.0423(8) Uani 1 1 d . . . . .
H23A H 0.6758 0.5800 0.1472 0.063 Uiso 1 1 calc R U . . .
H23B H 0.6929 0.6018 0.2152 0.063 Uiso 1 1 calc R U . . .
H23C H 0.5830 0.5676 0.1902 0.063 Uiso 1 1 calc R U . . .
C32 C 1.1738(3) 0.4361(3) 0.40844(16) 0.0489(9) Uani 1 1 d . . . . .
C14 C 0.8091(3) 0.2223(2) -0.10246(14) 0.0427(8) Uani 1 1 d . . . . .
H14A H 0.7930 0.2819 -0.0943 0.064 Uiso 1 1 calc R U . . .
H14B H 0.7698 0.2039 -0.1379 0.064 Uiso 1 1 calc R U . . .
H14C H 0.8834 0.2165 -0.1082 0.064 Uiso 1 1 calc R U . . .
C12 C 1.1596(2) 0.1912(2) 0.08340(17) 0.0447(8) Uani 1 1 d . . . . .
H12A H 1.1421 0.1306 0.0828 0.067 Uiso 1 1 calc R U . . .
H12B H 1.2232 0.2001 0.1076 0.067 Uiso 1 1 calc R U . . .
H12C H 1.1700 0.2107 0.0435 0.067 Uiso 1 1 calc R U . . .
C11 C 1.0931(3) 0.3392(2) 0.11094(19) 0.0463(8) Uani 1 1 d . . . . .
H11A H 1.0990 0.3602 0.0710 0.069 Uiso 1 1 calc R U . . .
H11B H 1.1584 0.3492 0.1334 0.069 Uiso 1 1 calc R U . . .
H11C H 1.0369 0.3693 0.1294 0.069 Uiso 1 1 calc R U . . .
C27 C 0.3850(3) 0.3669(3) 0.02478(17) 0.0469(8) Uani 1 1 d . . . . .
H27A H 0.3546 0.3527 0.0619 0.070 Uiso 1 1 calc R U . . .
H27B H 0.3389 0.3476 -0.0077 0.070 Uiso 1 1 calc R U . . .
H27C H 0.3943 0.4286 0.0222 0.070 Uiso 1 1 calc R U . . .
C36 C 1.1147(3) 0.2229(2) 0.3279(2) 0.0548(10) Uani 1 1 d . . . . .
H36A H 1.0500 0.1945 0.3371 0.082 Uiso 1 1 calc R U . . .
H36B H 1.1731 0.1941 0.3483 0.082 Uiso 1 1 calc R U . . .
H36C H 1.1232 0.2206 0.2856 0.082 Uiso 1 1 calc R U . . .
C31 C 1.1004(3) 0.4909(2) 0.38125(17) 0.0459(9) Uani 1 1 d . . . . .
C15 C 0.7980(3) 0.0709(2) -0.06299(14) 0.0420(8) Uani 1 1 d . . . . .
H15A H 0.8715 0.0619 -0.0696 0.063 Uiso 1 1 calc R U . . .
H15B H 0.7563 0.0540 -0.0980 0.063 Uiso 1 1 calc R U . . .
H15C H 0.7782 0.0364 -0.0297 0.063 Uiso 1 1 calc R U . . .
Cl4A Cl 0.8773(5) 0.5224(4) 0.0877(4) 0.0473(9) Uani 0.5 1 d . . P A 2
C38 C 0.8398(5) 0.4362(3) 0.04299(17) 0.0679(14) Uani 1 1 d . . . . .
H38A H 0.8906 0.3891 0.0460 0.081 Uiso 1 1 calc R U . A 1
H38B H 0.7759 0.4174 0.0614 0.081 Uiso 1 1 calc R U . A 1
H1 H 0.626(2) 0.1764(17) 0.0394(12) 0.013(6) Uiso 1 1 d . . . . .
Cl3B Cl 0.8131(3) 0.4584(3) -0.0261(2) 0.0863(13) Uani 0.5 1 d . . P A 1
Cl3A Cl 0.8596(2) 0.44530(19) -0.03119(12) 0.0512(7) Uani 0.5 1 d . . P A 2
Cl4B Cl 0.8937(7) 0.5308(6) 0.0826(5) 0.086(2) Uani 0.5 1 d . . 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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 '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'
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
C28 Cu1 N3 130.68(10) . .
C28 Cu1 N1 121.82(10) . .
N3 Cu1 N1 90.73(8) . .
C28 Cu1 N5 121.86(10) . .
N3 Cu1 N5 89.90(9) . .
N1 Cu1 N5 91.09(8) . .
C7 N5 N6 107.1(2) . .
C7 N5 Cu1 137.44(19) . .
N6 N5 Cu1 115.44(15) . .
C4 N3 N4 107.0(2) . .
C4 N3 Cu1 138.26(18) . .
N4 N3 Cu1 114.56(15) . .
C9 N6 N5 109.6(2) . .
C9 N6 B1 131.7(2) . .
N5 N6 B1 118.7(2) . .
C6 N4 N3 109.9(2) . .
C6 N4 B1 130.0(2) . .
N3 N4 B1 120.1(2) . .
C3 N2 N1 109.8(2) . .
C3 N2 B1 131.0(2) . .
N1 N2 B1 119.2(2) . .
C1 N1 N2 107.0(2) . .
C1 N1 Cu1 137.39(19) . .
N2 N1 Cu1 115.17(15) . .
N7 C28 Cu1 176.7(2) . .
C6 C19 C20 110.4(2) . .
C6 C19 C21 111.4(2) . .
C20 C19 C21 110.3(2) . .
C28 N7 C29 176.4(3) . .
N4 C6 C5 107.6(2) . .
N4 C6 C19 123.0(2) . .
C5 C6 C19 129.3(2) . .
N2 B1 N6 108.9(2) . .
N2 B1 N4 109.7(2) . .
N6 B1 N4 109.2(2) . .
C4 C16 C17 111.5(2) . .
C4 C16 C18 111.2(2) . .
C17 C16 C18 111.4(3) . .
C9 C25 C26 110.8(2) . .
C9 C25 C27 111.0(2) . .
C26 C25 C27 110.5(3) . .
C9 C8 C7 106.0(2) . .
N1 C1 C2 109.4(2) . .
N1 C1 C10 121.4(2) . .
C2 C1 C10 129.2(2) . .
N2 C3 C2 107.4(2) . .
N2 C3 C13 124.1(2) . .
C2 C3 C13 128.5(2) . .
N6 C9 C8 107.5(2) . .
N6 C9 C25 123.4(2) . .
C8 C9 C25 129.0(2) . .
N3 C4 C5 109.8(2) . .
N3 C4 C16 120.8(2) . .
C5 C4 C16 129.3(2) . .
Cl1 C37 Cl2 111.31(17) . .
C30 C29 C34 123.7(3) . .
C30 C29 N7 118.7(3) . .
C34 C29 N7 117.6(2) . .
C6 C5 C4 105.7(2) . .
C3 C13 C15 109.9(2) . .
C3 C13 C14 110.8(3) . .
C15 C13 C14 110.5(2) . .
C1 C10 C11 111.4(3) . .
C1 C10 C12 110.6(2) . .
C11 C10 C12 111.4(3) . .
N5 C7 C8 109.9(2) . .
N5 C7 C22 119.9(2) . .
C8 C7 C22 130.2(2) . .
C3 C2 C1 106.3(2) . .
C29 C34 C33 117.2(3) . .
C29 C34 C36 120.2(3) . .
C33 C34 C36 122.6(3) . .
C29 C30 C31 117.2(3) . .
C29 C30 C35 121.1(3) . .
C31 C30 C35 121.7(3) . .
C32 C33 C34 120.0(3) . .
C7 C22 C23 111.0(2) . .
C7 C22 C24 110.3(2) . .
C23 C22 C24 110.3(3) . .
C31 C32 C33 121.5(3) . .
C32 C31 C30 120.4(3) . .
Cl3A C38 Cl4A 117.3(3) . .
Cl3B C38 Cl4B 110.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C28 1.812(3) .
Cu1 N3 2.052(2) .
Cu1 N1 2.060(2) .
Cu1 N5 2.078(2) .
Cl2 C37 1.761(3) .
Cl1 C37 1.761(3) .
N5 C7 1.333(3) .
N5 N6 1.373(3) .
N3 C4 1.334(3) .
N3 N4 1.376(3) .
N6 C9 1.361(3) .
N6 B1 1.552(3) .
N4 C6 1.359(3) .
N4 B1 1.553(3) .
N2 C3 1.360(3) .
N2 N1 1.373(3) .
N2 B1 1.551(3) .
N1 C1 1.344(3) .
C28 N7 1.166(4) .
C19 C6 1.502(4) .
C19 C20 1.530(4) .
C19 C21 1.535(4) .
N7 C29 1.400(3) .
C6 C5 1.387(4) .
C16 C4 1.513(4) .
C16 C17 1.514(4) .
C16 C18 1.533(4) .
C25 C9 1.508(4) .
C25 C26 1.524(4) .
C25 C27 1.530(4) .
C8 C9 1.381(4) .
C8 C7 1.401(4) .
C1 C2 1.401(4) .
C1 C10 1.504(4) .
C3 C2 1.384(4) .
C3 C13 1.500(4) .
C4 C5 1.410(4) .
C29 C30 1.392(4) .
C29 C34 1.397(4) .
C13 C15 1.518(4) .
C13 C14 1.528(4) .
C10 C11 1.521(4) .
C10 C12 1.529(4) .
C7 C22 1.514(4) .
C24 C22 1.530(4) .
C34 C33 1.397(4) .
C34 C36 1.501(5) .
C30 C31 1.398(5) .
C30 C35 1.495(5) .
C33 C32 1.391(6) .
C22 C23 1.528(4) .
C32 C31 1.376(6) .
Cl4A C38 1.718(8) .
C38 Cl3B 1.608(6) .
C38 Cl3A 1.701(5) .
C38 Cl4B 1.822(10) .
