#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311293.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_4311293
loop_
_publ_author_name
'Chen-Hsiung Hung'
'Fei-Chien Chang'
'Cheng-Yu Lin'
'Krystyna Rachlewicz'
'Marcin Stępień'
'Lechosław Latos-Grażyński'
'Gene-Hsiang Lee'
'Shie-Ming Peng'
_publ_section_title
;
 Iron and Copper Complexes of Tetraphenyl-m-benziporphyrin: Reactivity of
 the Internal C-H Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4118
_journal_page_last               4120
_journal_paper_doi               10.1021/ic049821l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C48 H33 Cl7 Cu2 N3'
_chemical_formula_weight         1027.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.462(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5784(5)
_cell_length_b                   25.0959(8)
_cell_length_c                   12.6346(5)
_cell_measurement_reflns_used    7145
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.19
_cell_volume                     4384.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35317
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.8697
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.783
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0543P)²+9.3732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                8525
_reflns_number_total             10061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049821lsi20040212_113620_2.cif
_cod_data_source_block           ic9843
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311293
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15980(3) 0.550521(15) -0.01500(3) 0.01564(10) Uani 1 1 d . . .
Cu2 Cu 0.42077(4) 0.53458(2) -0.01906(5) 0.03590(14) Uani 1 1 d . . .
Cl1 Cl 0.29975(6) 0.59065(3) -0.05947(7) 0.02168(18) Uani 1 1 d . . .
Cl2 Cl 0.41866(7) 0.44576(4) -0.06654(9) 0.0343(2) Uani 1 1 d . . .
Cl3 Cl 0.15343(6) 0.53126(3) 0.20786(7) 0.02153(18) Uani 1 1 d . . .
N1 N 0.09479(19) 0.61773(10) 0.0065(2) 0.0150(5) Uani 1 1 d . . .
N2 N 0.06339(19) 0.53590(10) -0.1579(2) 0.0149(5) Uani 1 1 d . . .
N3 N 0.20815(19) 0.47571(10) 0.0031(2) 0.0147(5) Uani 1 1 d . . .
C1 C 0.3395(2) 0.52856(12) 0.2078(2) 0.0144(6) Uani 1 1 d . . .
C2 C 0.4294(2) 0.55270(13) 0.2251(3) 0.0174(6) Uani 1 1 d . . .
H2A H 0.4841 0.5311 0.2297 0.021 Uiso 1 1 calc R . .
C3 C 0.4403(2) 0.60744(14) 0.2356(3) 0.0197(7) Uani 1 1 d . . .
H3A H 0.5020 0.6232 0.2477 0.024 Uiso 1 1 calc R . .
C4 C 0.3609(2) 0.63885(13) 0.2286(3) 0.0176(6) Uani 1 1 d . . .
H4A H 0.3686 0.6764 0.2362 0.021 Uiso 1 1 calc R . .
C5 C 0.2696(2) 0.61652(12) 0.2103(3) 0.0157(6) Uani 1 1 d . . .
C6 C 0.1866(2) 0.65209(12) 0.1941(3) 0.0151(6) Uani 1 1 d . . .
C7 C 0.1074(2) 0.64993(13) 0.1022(3) 0.0166(6) Uani 1 1 d . . .
C8 C 0.0253(2) 0.68539(13) 0.0822(3) 0.0200(7) Uani 1 1 d . . .
H8A H 0.0135 0.7096 0.1343 0.024 Uiso 1 1 calc R . .
C9 C -0.0308(2) 0.67790(13) -0.0227(3) 0.0199(7) Uani 1 1 d . . .
H9A H -0.0892 0.6962 -0.0596 0.024 Uiso 1 1 calc R . .
C10 C 0.0138(2) 0.63652(12) -0.0703(3) 0.0149(6) Uani 1 1 d . . .
C11 C -0.0256(2) 0.61980(13) -0.1832(3) 0.0168(6) Uani 1 1 d . . .
C12 C 0.0022(2) 0.57311(13) -0.2226(3) 0.0167(6) Uani 1 1 d . . .
C13 C -0.0313(3) 0.55412(14) -0.3377(3) 0.0208(7) Uani 1 1 d . . .
H13A H -0.0734 0.5724 -0.4000 0.025 Uiso 1 1 calc R . .
C14 C 0.0086(2) 0.50601(13) -0.3390(3) 0.0196(7) Uani 1 1 d . . .
H14A H -0.0002 0.4840 -0.4026 0.024 Uiso 1 1 calc R . .
C15 C 0.0679(2) 0.49378(13) -0.2249(3) 0.0164(6) Uani 1 1 d . . .
C16 C 0.1176(2) 0.44702(13) -0.1893(3) 0.0163(6) Uani 1 1 d . . .
C17 C 0.1756(2) 0.43830(12) -0.0766(3) 0.0152(6) Uani 1 1 d . . .
C18 C 0.2079(2) 0.38568(13) -0.0329(3) 0.0192(7) Uani 1 1 d . . .
H18A H 0.1935 0.3530 -0.0728 0.023 Uiso 1 1 calc R . .
C19 C 0.2617(2) 0.39165(13) 0.0735(3) 0.0199(7) Uani 1 1 d . . .
H19A H 0.2905 0.3639 0.1243 0.024 Uiso 1 1 calc R . .
C20 C 0.2682(2) 0.44819(13) 0.0973(3) 0.0168(6) Uani 1 1 d . . .
C21 C 0.3318(2) 0.47089(12) 0.1899(3) 0.0153(6) Uani 1 1 d . . .
C22 C 0.2608(2) 0.56100(12) 0.2034(3) 0.0140(6) Uani 1 1 d . . .
C23 C -0.1014(2) 0.65452(13) -0.2577(3) 0.0184(7) Uani 1 1 d . . .
C24 C -0.0834(3) 0.70910(14) -0.2632(3) 0.0227(7) Uani 1 1 d . . .
H24A H -0.0212 0.7229 -0.2241 0.027 Uiso 1 1 calc R . .
C25 C -0.1548(3) 0.74312(15) -0.3245(3) 0.0286(8) Uani 1 1 d . . .
H25A H -0.1416 0.7801 -0.3267 0.034 Uiso 1 1 calc R . .
C26 C -0.2455(3) 0.72362(17) -0.3829(3) 0.0331(9) Uani 1 1 d . . .
H26A H -0.2946 0.7471 -0.4252 0.040 Uiso 1 1 calc R . .
C27 C -0.2643(3) 0.66958(18) -0.3791(3) 0.0328(9) Uani 1 1 d . . .
H27A H -0.3264 0.6560 -0.4193 0.039 Uiso 1 1 calc R . .
C28 C -0.1924(3) 0.63499(15) -0.3165(3) 0.0246(7) Uani 1 1 d . . .
H28A H -0.2058 0.5980 -0.3142 0.030 Uiso 1 1 calc R . .
C29 C 0.1122(2) 0.40289(13) -0.2703(3) 0.0181(7) Uani 1 1 d . . .
C30 C 0.0247(3) 0.37975(14) -0.3305(3) 0.0229(7) Uani 1 1 d . . .
H30A H -0.0332 0.3908 -0.3175 0.027 Uiso 1 1 calc R . .
C31 C 0.0211(3) 0.34061(15) -0.4095(3) 0.0304(8) Uani 1 1 d . . .
H31A H -0.0391 0.3249 -0.4499 0.036 Uiso 1 1 calc R . .
C32 C 0.1042(3) 0.32467(15) -0.4293(3) 0.0306(9) Uani 1 1 d . . .
H32A H 0.1012 0.2986 -0.4848 0.037 Uiso 1 1 calc R . .
C33 C 0.1921(3) 0.34646(15) -0.3686(3) 0.0298(8) Uani 1 1 d . . .
H33A H 0.2497 0.3347 -0.3811 0.036 Uiso 1 1 calc R . .
C34 C 0.1964(3) 0.38563(14) -0.2892(3) 0.0240(7) Uani 1 1 d . . .
H34A H 0.2569 0.4006 -0.2477 0.029 Uiso 1 1 calc R . .
C35 C 0.4035(2) 0.43894(13) 0.2747(3) 0.0198(7) Uani 1 1 d . . .
C36 C 0.4600(3) 0.39940(15) 0.2493(3) 0.0286(8) Uani 1 1 d . . .
H36A H 0.4533 0.3919 0.1735 0.034 Uiso 1 1 calc R . .
C37 C 0.5256(3) 0.37093(16) 0.3330(4) 0.0389(10) Uani 1 1 d . . .
H37A H 0.5640 0.3442 0.3145 0.047 Uiso 1 1 calc R . .
C38 C 0.5356(3) 0.38110(17) 0.4431(4) 0.0433(12) Uani 1 1 d . . .
H38A H 0.5791 0.3605 0.5004 0.052 Uiso 1 1 calc R . .
C39 C 0.4829(3) 0.42093(17) 0.4699(3) 0.0394(10) Uani 1 1 d . . .
H39A H 0.4914 0.4285 0.5461 0.047 Uiso 1 1 calc R . .
C40 C 0.4172(3) 0.45034(15) 0.3872(3) 0.0261(8) Uani 1 1 d . . .
H40A H 0.3815 0.4782 0.4067 0.031 Uiso 1 1 calc R . .
C41 C 0.1985(2) 0.69411(13) 0.2803(3) 0.0181(7) Uani 1 1 d . . .
C42 C 0.2298(2) 0.67955(14) 0.3924(3) 0.0217(7) Uani 1 1 d . . .
H42A H 0.2418 0.6431 0.4125 0.026 Uiso 1 1 calc R . .
C43 C 0.2435(3) 0.71803(16) 0.4749(3) 0.0289(8) Uani 1 1 d . . .
H43A H 0.2640 0.7079 0.5513 0.035 Uiso 1 1 calc R . .
C44 C 0.2271(3) 0.77122(16) 0.4460(3) 0.0314(9) Uani 1 1 d . . .
H44A H 0.2364 0.7974 0.5027 0.038 Uiso 1 1 calc R . .
C45 C 0.1976(3) 0.78642(15) 0.3360(4) 0.0295(8) Uani 1 1 d . . .
H45A H 0.1872 0.8230 0.3169 0.035 Uiso 1 1 calc R . .
C46 C 0.1829(3) 0.74819(14) 0.2525(3) 0.0227(7) Uani 1 1 d . . .
H46A H 0.1623 0.7588 0.1764 0.027 Uiso 1 1 calc R . .
C47 C 0.5133(4) 0.30817(19) 0.9908(4) 0.0497(12) Uani 1 1 d . . .
H47A H 0.4688 0.3390 0.9773 0.060 Uiso 1 1 calc R . .
H47B H 0.5803 0.3219 1.0102 0.060 Uiso 1 1 calc R . .
Cl4 Cl 0.48730(11) 0.26958(5) 0.86973(12) 0.0589(4) Uani 1 1 d . . .
Cl5 Cl 0.50106(14) 0.27047(7) 1.10202(13) 0.0745(5) Uani 1 1 d . . .
C48 C 0.2754(4) 0.5374(2) 0.6746(5) 0.0585(15) Uani 1 1 d . . .
H48A H 0.3389 0.5520 0.7193 0.070 Uiso 1 1 calc R . .
H48B H 0.2475 0.5187 0.7261 0.070 Uiso 1 1 calc R . .
Cl6 Cl 0.2925(2) 0.49207(10) 0.57895(19) 0.1204(9) Uani 1 1 d . . .
Cl7 Cl 0.19812(13) 0.59069(9) 0.61042(17) 0.0907(6) 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 0.0033 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'
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'
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 Cu1 N3 93.11(11) . . ?
N2 Cu1 N1 92.94(11) . . ?
N3 Cu1 N1 161.22(11) . . ?
N2 Cu1 Cl1 105.66(8) . . ?
N3 Cu1 Cl1 96.97(8) . . ?
N1 Cu1 Cl1 98.47(8) . . ?
Cl1 Cu2 Cl2 126.69(4) . 3_665 ?
Cl1 Cu2 Cl2 128.16(4) . . ?
Cl2 Cu2 Cl2 104.92(4) 3_665 . ?
Cl1 Cu2 Cu2 175.81(4) . 3_665 ?
Cl2 Cu2 Cu2 52.56(3) 3_665 3_665 ?
Cl2 Cu2 Cu2 52.36(3) . 3_665 ?
Cu2 Cl1 Cu1 110.17(4) . . ?
Cu2 Cl2 Cu2 75.08(4) 3_665 . ?
C10 N1 C7 105.1(3) . . ?
C10 N1 Cu1 122.7(2) . . ?
C7 N1 Cu1 131.3(2) . . ?
C12 N2 C15 107.9(3) . . ?
C12 N2 Cu1 124.7(2) . . ?
C15 N2 Cu1 124.0(2) . . ?
C17 N3 C20 105.4(3) . . ?
C17 N3 Cu1 122.8(2) . . ?
C20 N3 Cu1 131.2(2) . . ?
C22 C1 C2 118.2(3) . . ?
C22 C1 C21 123.3(3) . . ?
C2 C1 C21 118.4(3) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 119.5(3) . . ?
C3 C4 C5 121.2(3) . . ?
C4 C5 C22 118.3(3) . . ?
C4 C5 C6 118.8(3) . . ?
C22 C5 C6 122.9(3) . . ?
C7 C6 C5 122.6(3) . . ?
C7 C6 C41 121.7(3) . . ?
C5 C6 C41 115.5(3) . . ?
C6 C7 N1 126.8(3) . . ?
C6 C7 C8 124.0(3) . . ?
N1 C7 C8 109.0(3) . . ?
C9 C8 C7 107.5(3) . . ?
C8 C9 C10 107.4(3) . . ?
N1 C10 C11 126.9(3) . . ?
N1 C10 C9 110.8(3) . . ?
C11 C10 C9 122.4(3) . . ?
C12 C11 C10 122.7(3) . . ?
C12 C11 C23 120.9(3) . . ?
C10 C11 C23 116.4(3) . . ?
N2 C12 C11 125.0(3) . . ?
N2 C12 C13 108.7(3) . . ?
C11 C12 C13 126.3(3) . . ?
C14 C13 C12 107.3(3) . . ?
C13 C14 C15 107.5(3) . . ?
N2 C15 C16 125.4(3) . . ?
N2 C15 C14 108.6(3) . . ?
C16 C15 C14 126.0(3) . . ?
C15 C16 C17 122.8(3) . . ?
C15 C16 C29 120.0(3) . . ?
C17 C16 C29 117.2(3) . . ?
N3 C17 C16 126.6(3) . . ?
N3 C17 C18 110.8(3) . . ?
C16 C17 C18 122.6(3) . . ?
C19 C18 C17 107.3(3) . . ?
C18 C19 C20 107.4(3) . . ?
C21 C20 N3 126.0(3) . . ?
C21 C20 C19 124.7(3) . . ?
N3 C20 C19 108.8(3) . . ?
C20 C21 C1 122.9(3) . . ?
C20 C21 C35 121.9(3) . . ?
C1 C21 C35 115.0(3) . . ?
C1 C22 C5 121.4(3) . . ?
C1 C22 Cl3 118.9(2) . . ?
C5 C22 Cl3 119.2(2) . . ?
C28 C23 C24 118.7(3) . . ?
C28 C23 C11 121.7(3) . . ?
C24 C23 C11 119.5(3) . . ?
C25 C24 C23 120.9(3) . . ?
C24 C25 C26 120.3(4) . . ?
C25 C26 C27 119.5(4) . . ?
C26 C27 C28 120.4(4) . . ?
C23 C28 C27 120.1(4) . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 C16 121.7(3) . . ?
C34 C29 C16 119.4(3) . . ?
C29 C30 C31 120.6(3) . . ?
C32 C31 C30 120.1(4) . . ?
C31 C32 C33 120.1(3) . . ?
C32 C33 C34 120.1(4) . . ?
C29 C34 C33 120.2(3) . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 C21 123.7(3) . . ?
C40 C35 C21 117.8(3) . . ?
C37 C36 C35 120.7(4) . . ?
C38 C37 C36 120.3(4) . . ?
C39 C38 C37 119.8(4) . . ?
C38 C39 C40 120.7(4) . . ?
C39 C40 C35 119.9(4) . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 C6 118.9(3) . . ?
C46 C41 C6 122.1(3) . . ?
C43 C42 C41 120.3(3) . . ?
C44 C43 C42 120.0(4) . . ?
C45 C44 C43 120.5(3) . . ?
C44 C45 C46 120.0(4) . . ?
C45 C46 C41 120.2(3) . . ?
Cl4 C47 Cl5 110.7(3) . . ?
Cl6 C48 Cl7 112.8(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
Cu1 N2 1.940(3) . ?
Cu1 N3 1.993(3) . ?
Cu1 N1 1.995(3) . ?
Cu1 Cl1 2.4937(9) . ?
Cu2 Cl1 2.1869(9) . ?
Cu2 Cl2 2.2998(11) 3_665 ?
Cu2 Cl2 2.3060(11) . ?
Cu2 Cu2 2.8064(10) 3_665 ?
Cl2 Cu2 2.2998(11) 3_665 ?
Cl3 C22 1.751(3) . ?
N1 C10 1.355(4) . ?
N1 C7 1.417(4) . ?
N2 C12 1.369(4) . ?
N2 C15 1.369(4) . ?
N3 C17 1.348(4) . ?
N3 C20 1.414(4) . ?
C1 C22 1.394(4) . ?
C1 C2 1.396(5) . ?
C1 C21 1.464(4) . ?
C2 C3 1.385(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.394(5) . ?
C5 C22 1.399(4) . ?
C5 C6 1.465(4) . ?
C6 C7 1.355(5) . ?
C6 C41 1.486(4) . ?
C7 C8 1.448(4) . ?
C8 C9 1.332(5) . ?
C9 C10 1.452(4) . ?
C10 C11 1.422(5) . ?
C11 C12 1.383(5) . ?
C11 C23 1.486(4) . ?
C12 C13 1.460(5) . ?
C13 C14 1.342(5) . ?
C14 C15 1.459(4) . ?
C15 C16 1.378(5) . ?
C16 C17 1.424(4) . ?
C16 C29 1.493(4) . ?
C17 C18 1.451(4) . ?
C18 C19 1.333(5) . ?
C19 C20 1.447(4) . ?
C20 C21 1.366(4) . ?
C21 C35 1.475(4) . ?
C23 C28 1.389(5) . ?
C23 C24 1.400(5) . ?
C24 C25 1.379(5) . ?
C25 C26 1.384(6) . ?
C26 C27 1.387(6) . ?
C27 C28 1.397(5) . ?
C29 C30 1.389(5) . ?
C29 C34 1.391(5) . ?
C30 C31 1.390(5) . ?
C31 C32 1.372(6) . ?
C32 C33 1.381(6) . ?
C33 C34 1.392(5) . ?
C35 C36 1.390(5) . ?
C35 C40 1.400(5) . ?
C36 C37 1.379(5) . ?
C37 C38 1.376(7) . ?
C38 C39 1.367(7) . ?
C39 C40 1.386(5) . ?
C41 C42 1.392(5) . ?
C41 C46 1.402(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.384(6) . ?
C44 C45 1.372(6) . ?
C45 C46 1.391(5) . ?
C47 Cl4 1.748(5) . ?
C47 Cl5 1.749(5) . ?
C48 Cl6 1.735(6) . ?
C48 Cl7 1.770(7) . ?
