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#$Date: 2022-12-08 10:49:21 +0200 (Thu, 08 Dec 2022) $
#$Revision: 279804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/63/8106370.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_8106370
loop_
_publ_author_name
'Xin, Wang'
'Qingyun, Liu'
'Liguo, Yang'
'Nana, Liu'
'Yongsheng, Niu'
'Aimin, Wei'
_publ_section_title
;
 Crystal structure of
 2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyanine -
 trichloromethane (1/2), C98H84Cl6N8O8
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              981
_journal_page_last               983
_journal_paper_doi               10.1515/ncrs-2018-0005
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C98 H84 Cl6 N8 O8'
_chemical_formula_weight         1714.43
_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   mixed
_cell_angle_alpha                109.242(4)
_cell_angle_beta                 95.119(3)
_cell_angle_gamma                103.798(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3431(3)
_cell_length_b                   16.1109(6)
_cell_length_c                   18.1405(7)
_cell_measurement_reflns_used    7017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.524
_cell_measurement_theta_min      2.316
_cell_volume                     2197.93(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14028
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        63.491
_diffrn_reflns_theta_max         63.491
_diffrn_reflns_theta_min         3.031
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.803
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00007(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0799P)²+2.9683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1689
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5641
_reflns_number_total             7069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0005_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        2197.92(16)
_cod_database_code               8106370
_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.
;
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
O1 O -0.1555(2) 0.29448(12) 0.72314(11) 0.0247(4) Uani 1 1 d . . . . .
N1 N 0.5431(3) 0.60934(16) 0.60052(15) 0.0235(5) Uani 1 1 d . . . . .
C1 C 0.4743(3) 0.60477(18) 0.66491(16) 0.0221(6) Uani 1 1 d . . . . .
H1 H 0.522(4) 0.570(2) 0.558(2) 0.031(9) Uiso 1 1 d . . . . .
O2 O -0.2205(2) 0.15334(13) 0.59084(11) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.3595(3) 0.53648(15) 0.67115(13) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.2965(3) 0.45500(18) 0.61243(16) 0.0214(6) Uani 1 1 d . . . . .
O3 O 0.1971(3) 0.04385(13) 0.12218(11) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.3465(3) 0.42391(15) 0.54137(13) 0.0223(5) Uani 1 1 d . . . . .
C3 C 0.1606(3) 0.38431(18) 0.61993(16) 0.0220(6) Uani 1 1 d . . . . .
O4 O 0.3897(3) 0.14863(13) 0.06637(11) 0.0294(5) Uani 1 1 d . . . . .
N4 N 0.2539(3) 0.27817(15) 0.43062(13) 0.0233(5) Uani 1 1 d . . . . .
C4 C 0.0650(3) 0.38415(18) 0.67917(16) 0.0228(6) Uani 1 1 d . . . . .
H4 H 0.0835 0.4359 0.7248 0.027 Uiso 1 1 calc R U . . .
C5 C -0.0576(3) 0.30472(19) 0.66749(16) 0.0218(6) Uani 1 1 d . . . . .
C6 C -0.0888(3) 0.22660(18) 0.59694(16) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.0069(3) 0.22754(18) 0.53856(16) 0.0236(6) Uani 1 1 d . . . . .
H7 H -0.0122 0.1764 0.4924 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1330(3) 0.30782(18) 0.55144(16) 0.0216(6) Uani 1 1 d . . . . .
C9 C 0.2500(3) 0.33499(18) 0.50298(16) 0.0219(6) Uani 1 1 d . . . . .
C10 C 0.3475(3) 0.30574(18) 0.38343(16) 0.0212(6) Uani 1 1 d . . . . .
C11 C 0.3473(3) 0.25114(18) 0.30185(16) 0.0218(6) Uani 1 1 d . . . . .
C12 C 0.2582(4) 0.16098(18) 0.25422(16) 0.0238(6) Uani 1 1 d . . . . .
H12 H 0.1880 0.1231 0.2744 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2783(4) 0.13045(18) 0.17634(17) 0.0248(6) Uani 1 1 d . . . . .
C14 C 0.3835(4) 0.18815(19) 0.14503(16) 0.0229(6) Uani 1 1 d . . . . .
C15 C 0.4729(3) 0.27647(18) 0.19220(16) 0.0229(6) Uani 1 1 d . . . . .
H15 H 0.5434 0.3143 0.1721 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4535(3) 0.30713(18) 0.27161(16) 0.0226(6) Uani 1 1 d . . . . .
C17 C -0.1900(4) 0.37306(19) 0.77348(17) 0.0268(6) Uani 1 1 d . . . . .
C18 C -0.3363(4) 0.3907(2) 0.7497(2) 0.0354(7) Uani 1 1 d . . . . .
C19 C -0.3789(5) 0.4641(2) 0.8012(2) 0.0469(9) Uani 1 1 d . . . . .
H19 H -0.4774 0.4771 0.7869 0.056 Uiso 1 1 calc R U . . .
C20 C -0.2756(5) 0.5178(2) 0.8733(2) 0.0515(10) Uani 1 1 d . . . . .
H20 H -0.3047 0.5670 0.9074 0.062 Uiso 1 1 calc R U . . .
C21 C -0.1293(5) 0.4991(2) 0.8950(2) 0.0431(9) Uani 1 1 d . . . . .
H21 H -0.0603 0.5366 0.9435 0.052 Uiso 1 1 calc R U . . .
C22 C -0.0826(4) 0.4253(2) 0.84595(17) 0.0318(7) Uani 1 1 d . . . . .
C23 C 0.0716(5) 0.4022(2) 0.87151(19) 0.0419(8) Uani 1 1 d . . . . .
H23A H 0.1452 0.4545 0.9139 0.063 Uiso 1 1 calc R U . . .
H23B H 0.1282 0.3853 0.8274 0.063 Uiso 1 1 calc R U . . .
H23C H 0.0401 0.3518 0.8895 0.063 Uiso 1 1 calc R U . . .
C24 C -0.4450(5) 0.3325(3) 0.6696(2) 0.0513(10) Uani 1 1 d . . . . .
H24A H -0.5593 0.3330 0.6718 0.077 Uiso 1 1 calc R U . . .
H24B H -0.4381 0.2707 0.6555 0.077 Uiso 1 1 calc R U . . .
H24C H -0.4066 0.3566 0.6304 0.077 Uiso 1 1 calc R U . . .
C25 C -0.2718(4) 0.0798(2) 0.51717(18) 0.0288(7) Uani 1 1 d . . . . .
C26 C -0.2391(4) -0.0020(2) 0.51448(19) 0.0316(7) Uani 1 1 d . . . . .
C27 C -0.2946(4) -0.0757(2) 0.4425(2) 0.0402(8) Uani 1 1 d . . . . .
H27 H -0.2753 -0.1314 0.4384 0.048 Uiso 1 1 calc R U . . .
C28 C -0.3779(4) -0.0676(2) 0.3771(2) 0.0451(9) Uani 1 1 d . . . . .
H28 H -0.4121 -0.1173 0.3292 0.054 Uiso 1 1 calc R U . . .
C29 C -0.4102(4) 0.0138(2) 0.3826(2) 0.0419(8) Uani 1 1 d . . . . .
H29 H -0.4679 0.0182 0.3384 0.050 Uiso 1 1 calc R U . . .
C30 C -0.3583(4) 0.0899(2) 0.45322(19) 0.0343(7) Uani 1 1 d . . . . .
C31 C -0.3983(5) 0.1777(2) 0.4590(2) 0.0447(8) Uani 1 1 d . . . . .
H31A H -0.4425 0.1997 0.5065 0.067 Uiso 1 1 calc R U . . .
H31B H -0.4800 0.1668 0.4136 0.067 Uiso 1 1 calc R U . . .
H31C H -0.2979 0.2228 0.4606 0.067 Uiso 1 1 calc R U . . .
C32 C -0.1521(4) -0.0109(2) 0.5857(2) 0.0406(8) Uani 1 1 d . . . . .
H4A1 H -0.2048 0.0115 0.6302 0.061 Uiso 1 1 calc R U . . .
H4A2 H -0.0363 0.0242 0.5976 0.061 Uiso 1 1 calc R U . . .
H4A3 H -0.1592 -0.0742 0.5752 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1221(4) -0.02066(18) 0.15373(16) 0.0260(6) Uani 1 1 d . . . . .
C34 C 0.2211(4) -0.0691(2) 0.17681(17) 0.0305(7) Uani 1 1 d . . . . .
C35 C 0.1459(5) -0.1343(2) 0.2065(2) 0.0426(8) Uani 1 1 d . . . . .
H35 H 0.2080 -0.1686 0.2219 0.051 Uiso 1 1 calc R U . . .
C36 C -0.0207(5) -0.1488(2) 0.2134(2) 0.0461(9) Uani 1 1 d . . . . .
H36 H -0.0689 -0.1920 0.2345 0.055 Uiso 1 1 calc R U . . .
C37 C -0.1170(4) -0.1007(2) 0.1897(2) 0.0430(9) Uani 1 1 d . . . . .
H37 H -0.2294 -0.1120 0.1947 0.052 Uiso 1 1 calc R U . . .
C38 C -0.0472(4) -0.0348(2) 0.15812(19) 0.0332(7) Uani 1 1 d . . . . .
C39 C -0.1476(5) 0.0175(3) 0.1289(2) 0.0507(10) Uani 1 1 d . . . . .
H39A H -0.2575 0.0044 0.1420 0.076 Uiso 1 1 calc R U . . .
H39B H -0.1571 -0.0004 0.0724 0.076 Uiso 1 1 calc R U . . .
H39C H -0.0923 0.0821 0.1537 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4037(4) -0.0495(2) 0.1696(2) 0.0436(8) Uani 1 1 d . . . . .
H5A1 H 0.4507 -0.0924 0.1835 0.065 Uiso 1 1 calc R U . . .
H5A2 H 0.4631 0.0117 0.2047 0.065 Uiso 1 1 calc R U . . .
H5A3 H 0.4135 -0.0554 0.1159 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4579(4) 0.20785(19) 0.02816(16) 0.0247(6) Uani 1 1 d . . . . .
C42 C 0.6239(4) 0.2188(2) 0.01890(17) 0.0318(7) Uani 1 1 d . . . . .
C43 C 0.6856(4) 0.2739(2) -0.0232(2) 0.0424(8) Uani 1 1 d . . . . .
H43 H 0.7963 0.2828 -0.0307 0.051 Uiso 1 1 calc R U . . .
C44 C 0.5850(5) 0.3156(2) -0.0540(2) 0.0440(9) Uani 1 1 d . . . . .
H44 H 0.6281 0.3522 -0.0820 0.053 Uiso 1 1 calc R U . . .
C45 C 0.4200(4) 0.3030(2) -0.04332(19) 0.0382(8) Uani 1 1 d . . . . .
H45 H 0.3529 0.3311 -0.0646 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3529(4) 0.2492(2) -0.00138(17) 0.0294(7) Uani 1 1 d . . . . .
C47 C 0.1736(4) 0.2340(2) 0.0111(2) 0.0397(8) Uani 1 1 d . . . . .
H47A H 0.1129 0.2557 -0.0225 0.059 Uiso 1 1 calc R U . . .
H47B H 0.1714 0.2668 0.0656 0.059 Uiso 1 1 calc R U . . .
H47C H 0.1222 0.1697 -0.0018 0.059 Uiso 1 1 calc R U . . .
C48 C 0.7296(5) 0.1712(3) 0.0518(2) 0.0532(10) Uani 1 1 d . . . . .
H48A H 0.8373 0.1822 0.0361 0.080 Uiso 1 1 calc R U . . .
H48B H 0.6749 0.1064 0.0316 0.080 Uiso 1 1 calc R U . . .
H48C H 0.7443 0.1944 0.1087 0.080 Uiso 1 1 calc R U . . .
C49 C 0.9318(6) 0.3612(3) 0.3093(3) 0.0631(12) Uani 1 1 d . . . . .
H49 H 0.8332 0.3791 0.2942 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0711(2) 0.37556(13) 0.24635(12) 0.1074(6) Uani 1 1 d . . . . .
Cl2 Cl 1.0213(3) 0.42992(13) 0.40712(9) 0.1453(10) Uani 1 1 d . . . . .
Cl3 Cl 0.86685(17) 0.24623(10) 0.29942(9) 0.0835(4) 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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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
C5 O1 C17 117.8(2) . .
C1 N1 C10 111.4(2) . 2_666
N2 C1 N1 128.9(2) . .
N2 C1 C16 124.1(2) . 2_666
N1 C1 C16 107.0(2) . 2_666
C6 O2 C25 117.3(2) . .
C1 N2 C2 123.3(2) . .
N2 C2 N3 128.2(2) . .
N2 C2 C3 121.2(2) . .
N3 C2 C3 110.6(2) . .
C13 O3 C33 116.0(2) . .
C2 N3 C9 106.7(2) . .
C8 C3 C4 121.7(2) . .
C8 C3 C2 106.3(2) . .
C4 C3 C2 132.0(2) . .
C14 O4 C41 116.8(2) . .
C10 N4 C9 122.0(2) . .
C5 C4 C3 117.5(2) . .
C4 C5 O1 123.0(2) . .
C4 C5 C6 121.3(2) . .
O1 C5 C6 115.7(2) . .
O2 C6 C7 123.8(2) . .
O2 C6 C5 115.5(2) . .
C7 C6 C5 120.7(2) . .
C6 C7 C8 117.7(2) . .
C3 C8 C7 121.2(2) . .
C3 C8 C9 105.9(2) . .
C7 C8 C9 132.8(2) . .
N4 C9 N3 127.3(2) . .
N4 C9 C8 122.1(2) . .
N3 C9 C8 110.6(2) . .
N4 C10 N1 127.8(2) . 2_666
N4 C10 C11 125.4(2) . .
N1 C10 C11 106.7(2) 2_666 .
C16 C11 C12 121.1(2) . .
C16 C11 C10 107.3(2) . .
C12 C11 C10 131.5(3) . .
C13 C12 C11 117.4(3) . .
C12 C13 O3 123.9(2) . .
C12 C13 C14 121.5(2) . .
O3 C13 C14 114.5(2) . .
O4 C14 C15 124.0(2) . .
O4 C14 C13 115.0(2) . .
C15 C14 C13 121.0(2) . .
C14 C15 C16 117.4(2) . .
C11 C16 C15 121.6(2) . .
C11 C16 C1 107.5(2) . 2_666
C15 C16 C1 130.8(3) . 2_666
C18 C17 C22 123.5(3) . .
C18 C17 O1 117.2(3) . .
C22 C17 O1 119.2(3) . .
C17 C18 C19 118.1(3) . .
C17 C18 C24 120.7(3) . .
C19 C18 C24 121.2(3) . .
C20 C19 C18 120.2(4) . .
C19 C20 C21 120.4(3) . .
C20 C21 C22 121.5(3) . .
C17 C22 C21 116.2(3) . .
C17 C22 C23 122.3(3) . .
C21 C22 C23 121.5(3) . .
C30 C25 C26 123.5(3) . .
C30 C25 O2 119.7(3) . .
C26 C25 O2 116.7(3) . .
C27 C26 C25 116.9(3) . .
C27 C26 C32 121.4(3) . .
C25 C26 C32 121.7(3) . .
C28 C27 C26 121.3(3) . .
C29 C28 C27 120.0(3) . .
C28 C29 C30 121.3(3) . .
C25 C30 C29 117.0(3) . .
C25 C30 C31 122.3(3) . .
C29 C30 C31 120.7(3) . .
C34 C33 C38 123.8(3) . .
C34 C33 O3 117.5(3) . .
C38 C33 O3 118.6(3) . .
C35 C34 C33 117.5(3) . .
C35 C34 C40 122.3(3) . .
C33 C34 C40 120.2(3) . .
C36 C35 C34 120.3(3) . .
C37 C36 C35 121.4(3) . .
C36 C37 C38 120.4(3) . .
C33 C38 C37 116.5(3) . .
C33 C38 C39 120.8(3) . .
C37 C38 C39 122.8(3) . .
C42 C41 C46 123.7(3) . .
C42 C41 O4 118.3(3) . .
C46 C41 O4 117.9(3) . .
C41 C42 C43 117.0(3) . .
C41 C42 C48 120.8(3) . .
C43 C42 C48 122.2(3) . .
C44 C43 C42 121.0(3) . .
C43 C44 C45 120.1(3) . .
C44 C45 C46 121.1(3) . .
C45 C46 C41 117.0(3) . .
C45 C46 C47 122.3(3) . .
C41 C46 C47 120.6(3) . .
Cl1 C49 Cl2 111.1(3) . .
Cl1 C49 Cl3 109.9(2) . .
Cl2 C49 Cl3 110.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.381(3) .
O1 C17 1.406(3) .
N1 C1 1.362(4) .
N1 C10 1.373(4) 2_666
C1 N2 1.318(4) .
C1 C16 1.447(4) 2_666
O2 C6 1.374(3) .
O2 C25 1.409(3) .
N2 C2 1.335(4) .
C2 N3 1.363(3) .
C2 C3 1.454(4) .
O3 C13 1.378(3) .
O3 C33 1.395(3) .
N3 C9 1.370(3) .
C3 C8 1.386(4) .
C3 C4 1.395(4) .
O4 C14 1.369(3) .
O4 C41 1.401(3) .
N4 C10 1.321(4) .
N4 C9 1.339(4) .
C4 C5 1.374(4) .
C5 C6 1.419(4) .
C6 C7 1.384(4) .
C7 C8 1.394(4) .
C8 C9 1.456(4) .
C10 N1 1.373(4) 2_666
C10 C11 1.451(4) .
C11 C16 1.390(4) .
C11 C12 1.397(4) .
C12 C13 1.375(4) .
C13 C14 1.416(4) .
C14 C15 1.375(4) .
C15 C16 1.399(4) .
C16 C1 1.447(4) 2_666
C17 C18 1.382(5) .
C17 C22 1.393(4) .
C18 C19 1.388(5) .
C18 C24 1.508(5) .
C19 C20 1.378(6) .
C20 C21 1.380(6) .
C21 C22 1.394(5) .
C22 C23 1.499(5) .
C25 C30 1.387(5) .
C25 C26 1.394(4) .
C26 C27 1.392(4) .
C26 C32 1.491(5) .
C27 C28 1.380(5) .
C28 C29 1.375(5) .
C29 C30 1.394(5) .
C30 C31 1.503(5) .
C33 C34 1.388(4) .
C33 C38 1.390(4) .
C34 C35 1.381(5) .
C34 C40 1.507(5) .
C35 C36 1.377(5) .
C36 C37 1.372(6) .
C37 C38 1.401(5) .
C38 C39 1.498(5) .
C41 C42 1.387(4) .
C41 C46 1.388(4) .
C42 C43 1.392(5) .
C42 C48 1.501(5) .
C43 C44 1.378(5) .
C44 C45 1.383(5) .
C45 C46 1.387(5) .
C46 C47 1.508(4) .
C49 Cl1 1.730(5) .
C49 Cl2 1.733(5) .
C49 Cl3 1.744(5) .
