#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220538.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_7220538
loop_
_publ_author_name
'Ghosh, Pradyut'
'Chakraborty, Sourav'
'Arunachalam, M.'
'Dutta, Ranjan'
_publ_section_title
;
 Arene Platform Based Hexa-amide Receptors for Anion Recognition: A
 Detailed Conformational and Thermodynamic Studies
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08747C
_journal_year                    2015
_chemical_formula_sum            'C90 H132 N14 O12'
_chemical_formula_weight         1602.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-12 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                109.483(4)
_cell_angle_beta                 110.352(3)
_cell_angle_gamma                92.310(4)
_cell_formula_units_Z            1
_cell_length_a                   11.7363(15)
_cell_length_b                   13.918(4)
_cell_length_c                   15.892(2)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.59
_cell_measurement_theta_min      2.23
_cell_volume                     2258.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep 3v.2'
_computing_publication_material  'mercury 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0525
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15518
_diffrn_reflns_theta_full        21.64
_diffrn_reflns_theta_max         21.64
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                3773
_reflns_number_total             5271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra08747c2.cif
_cod_data_source_block           Complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2258.3(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7220538
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.74754(16) 0.54053(15) 1.08297(14) 0.0366(5) Uani 1 1 d .
C2 C 0.6869(3) 0.4680(3) 1.0029(2) 0.0356(7) Uani 1 1 d .
O3 O 0.69305(17) 0.37432(16) 0.98426(14) 0.0448(6) Uani 1 1 d .
C4 C 0.5989(3) 0.4984(3) 0.9238(2) 0.0662(11) Uani 1 1 d .
H4A H 0.6423 0.5147 0.8876 0.099 Uiso 1 1 calc R
H4B H 0.5673 0.5580 0.9524 0.099 Uiso 1 1 calc R
H4C H 0.5317 0.4419 0.8814 0.099 Uiso 1 1 calc R
C5 C -0.0246(2) 0.5015(2) 0.90729(19) 0.0283(7) Uani 1 1 d .
C6 C -0.0560(2) 0.5019(2) 0.80666(19) 0.0301(7) Uani 1 1 d .
H6A H -0.1278 0.4491 0.7619 0.036 Uiso 1 1 calc R
H6B H -0.0770 0.5684 0.8060 0.036 Uiso 1 1 calc R
N7 N 0.04645(19) 0.48266(17) 0.77411(16) 0.0328(6) Uani 1 1 d .
H7 H 0.1175 0.4801 0.8132 0.039 Uiso 1 1 calc R
C8 C 0.0277(3) 0.4692(2) 0.6830(2) 0.0335(7) Uani 1 1 d .
O9 O -0.07388(18) 0.47090(17) 0.62467(15) 0.0493(6) Uani 1 1 d .
C10 C 0.1350(2) 0.4516(2) 0.6510(2) 0.0307(7) Uani 1 1 d .
C11 C 0.1120(3) 0.4270(2) 0.5545(2) 0.0390(8) Uani 1 1 d .
H11 H 0.0321 0.4199 0.5109 0.047 Uiso 1 1 calc R
C12 C 0.2083(3) 0.4128(2) 0.5227(2) 0.0426(8) Uani 1 1 d .
H12 H 0.1907 0.3967 0.4573 0.051 Uiso 1 1 calc R
N13 N 0.3248(2) 0.4212(2) 0.58096(19) 0.0453(7) Uani 1 1 d .
C14 C 0.3459(3) 0.4463(2) 0.6741(2) 0.0454(8) Uani 1 1 d .
H14 H 0.4268 0.4540 0.7164 0.054 Uiso 1 1 calc R
C15 C 0.2560(3) 0.4618(2) 0.7125(2) 0.0392(8) Uani 1 1 d .
H15 H 0.2763 0.4786 0.7784 0.047 Uiso 1 1 calc R
C16 C 0.0000(2) 0.5950(2) 0.9866(2) 0.0274(7) Uani 1 1 d .
C17 C 0.0049(3) 0.6969(2) 0.9715(2) 0.0347(7) Uani 1 1 d .
H17A H -0.0746 0.6986 0.9257 0.042 Uiso 1 1 calc R
H17B H 0.0217 0.7537 1.0323 0.042 Uiso 1 1 calc R
N18 N 0.1010(2) 0.71005(17) 0.93522(16) 0.0328(6) Uani 1 1 d .
H18 H 0.1727 0.6966 0.9617 0.039 Uiso 1 1 calc R
C19 C 0.0796(3) 0.7424(2) 0.8621(2) 0.0326(7) Uani 1 1 d .
O20 O -0.01734(19) 0.76991(15) 0.82378(14) 0.0438(5) Uani 1 1 d .
C21 C 0.1802(3) 0.7411(2) 0.8233(2) 0.0383(8) Uani 1 1 d .
C22 C 0.1473(4) 0.7230(3) 0.7270(3) 0.0604(10) Uani 1 1 d .
H22 H 0.0647 0.7128 0.6871 0.072 Uiso 1 1 calc R
C23 C 0.2377(5) 0.7201(3) 0.6899(3) 0.0843(14) Uani 1 1 d .
H23 H 0.2132 0.7054 0.6239 0.101 Uiso 1 1 calc R
N24 N 0.3570(4) 0.7368(3) 0.7423(4) 0.0852(12) Uani 1 1 d .
C25 C 0.3886(4) 0.7542(3) 0.8355(4) 0.0775(13) Uani 1 1 d .
H25 H 0.4722 0.7653 0.8737 0.093 Uiso 1 1 calc R
C26 C 0.3036(3) 0.7567(3) 0.8799(3) 0.0552(10) Uani 1 1 d .
H26 H 0.3299 0.7686 0.9454 0.066 Uiso 1 1 calc R
C27 C 0.0232(2) 0.5927(2) 1.0786(2) 0.0283(7) Uani 1 1 d .
C28 C 0.0393(2) 0.6927(2) 1.1623(2) 0.0310(7) Uani 1 1 d .
H28A H 0.0755 0.6824 1.2229 0.037 Uiso 1 1 calc R
H28B H 0.0951 0.7465 1.1628 0.037 Uiso 1 1 calc R
N29 N -0.07979(19) 0.72543(17) 1.15339(16) 0.0316(6) Uani 1 1 d .
H29 H -0.1467 0.6807 1.1181 0.038 Uiso 1 1 calc R
C30 C -0.0864(3) 0.8233(2) 1.1990(2) 0.0320(7) Uani 1 1 d .
O31 O 0.00669(18) 0.89090(15) 1.24838(15) 0.0456(6) Uani 1 1 d .
C32 C -0.2123(2) 0.8505(2) 1.18575(19) 0.0307(7) Uani 1 1 d .
C33 C -0.2232(3) 0.9540(2) 1.2160(2) 0.0423(8) Uani 1 1 d .
H33 H -0.1534 1.0054 1.2453 0.051 Uiso 1 1 calc R
C34 C -0.3384(3) 0.9798(3) 1.2024(3) 0.0538(9) Uani 1 1 d .
H34 H -0.3437 1.0498 1.2221 0.065 Uiso 1 1 calc R
N35 N -0.4434(2) 0.9114(2) 1.1629(2) 0.0509(7) Uani 1 1 d .
C36 C -0.4318(3) 0.8117(3) 1.1352(2) 0.0454(8) Uani 1 1 d .
H36 H -0.5030 0.7620 1.1076 0.054 Uiso 1 1 calc R
C37 C -0.3203(3) 0.7781(2) 1.1450(2) 0.0389(8) Uani 1 1 d .
H37 H -0.3176 0.7076 1.1246 0.047 Uiso 1 1 calc R
O38 O 0.6683(2) 0.0870(2) 0.4877(2) 0.0910(9) Uani 1 1 d .
C39 C 0.7378(3) 0.1663(3) 0.5075(3) 0.0588(10) Uani 1 1 d .
C40 C 0.6947(3) 0.2664(3) 0.5208(3) 0.0656(10) Uani 1 1 d .
H40A H 0.6698 0.2778 0.4610 0.098 Uiso 1 1 calc R
H40B H 0.7605 0.3212 0.5698 0.098 Uiso 1 1 calc R
H40C H 0.6259 0.2655 0.5401 0.098 Uiso 1 1 calc R
C41 C 0.8689(3) 0.1633(3) 0.5236(3) 0.0889(14) Uani 1 1 d .
H41A H 0.9151 0.1756 0.5904 0.133 Uiso 1 1 calc R
H41B H 0.9005 0.2158 0.5067 0.133 Uiso 1 1 calc R
H41C H 0.8765 0.0966 0.4841 0.133 Uiso 1 1 calc R
N42 N 0.30499(19) 0.09826(17) 0.29070(16) 0.0307(6) Uani 1 1 d .
C43 C 0.2316(2) 0.0630(2) 0.18285(19) 0.0329(7) Uani 1 1 d .
H43A H 0.1815 -0.0043 0.1614 0.039 Uiso 1 1 calc R
H43B H 0.1758 0.1109 0.1715 0.039 Uiso 1 1 calc R
C44 C 0.3069(3) 0.0548(2) 0.1215(2) 0.0399(8) Uani 1 1 d .
H44A H 0.3686 0.0122 0.1364 0.048 Uiso 1 1 calc R
H44B H 0.3494 0.1232 0.1362 0.048 Uiso 1 1 calc R
C45 C 0.2239(3) 0.0072(2) 0.0141(2) 0.0463(8) Uani 1 1 d .
H45A H 0.2755 -0.0034 -0.0233 0.056 Uiso 1 1 calc R
H45B H 0.1801 -0.0601 0.0008 0.056 Uiso 1 1 calc R
C46 C 0.1311(3) 0.0715(3) -0.0193(2) 0.0556(9) Uani 1 1 d .
H46A H 0.0778 0.0807 0.0159 0.083 Uiso 1 1 calc R
H46B H 0.0829 0.0369 -0.0871 0.083 Uiso 1 1 calc R
H46C H 0.1735 0.1378 -0.0079 0.083 Uiso 1 1 calc R
C47 C 0.3912(2) 0.0249(2) 0.3147(2) 0.0345(7) Uani 1 1 d .
H47A H 0.4326 0.0494 0.3845 0.041 Uiso 1 1 calc R
H47B H 0.4539 0.0292 0.2888 0.041 Uiso 1 1 calc R
C48 C 0.3342(3) -0.0884(2) 0.2785(2) 0.0375(8) Uani 1 1 d .
H48A H 0.3042 -0.1180 0.2086 0.045 Uiso 1 1 calc R
H48B H 0.2647 -0.0944 0.2973 0.045 Uiso 1 1 calc R
C49 C 0.4306(3) -0.1471(2) 0.3214(2) 0.0418(8) Uani 1 1 d .
H49A H 0.5050 -0.1313 0.3113 0.050 Uiso 1 1 calc R
H49B H 0.4513 -0.1234 0.3905 0.050 Uiso 1 1 calc R
C50 C 0.3869(3) -0.2634(2) 0.2772(2) 0.0538(9) Uani 1 1 d .
H50A H 0.3154 -0.2798 0.2895 0.081 Uiso 1 1 calc R
H50B H 0.4515 -0.2967 0.3054 0.081 Uiso 1 1 calc R
H50C H 0.3660 -0.2873 0.2087 0.081 Uiso 1 1 calc R
C51 C 0.3858(2) 0.2034(2) 0.3293(2) 0.0330(7) Uani 1 1 d .
H51A H 0.4251 0.2252 0.3990 0.040 Uiso 1 1 calc R
H51B H 0.4507 0.1951 0.3042 0.040 Uiso 1 1 calc R
C52 C 0.3235(2) 0.2902(2) 0.3067(2) 0.0355(7) Uani 1 1 d .
H52A H 0.2524 0.2954 0.3246 0.043 Uiso 1 1 calc R
H52B H 0.2954 0.2758 0.2379 0.043 Uiso 1 1 calc R
C53 C 0.4158(3) 0.3916(2) 0.3631(2) 0.0378(8) Uani 1 1 d .
H53A H 0.4409 0.4064 0.4317 0.045 Uiso 1 1 calc R
H53B H 0.4886 0.3840 0.3475 0.045 Uiso 1 1 calc R
C54 C 0.3626(3) 0.4819(2) 0.3408(2) 0.0445(8) Uani 1 1 d .
H54A H 0.3407 0.4689 0.2733 0.067 Uiso 1 1 calc R
H54B H 0.4231 0.5441 0.3787 0.067 Uiso 1 1 calc R
H54C H 0.2905 0.4898 0.3561 0.067 Uiso 1 1 calc R
C55 C 0.2099(2) 0.1032(2) 0.3367(2) 0.0325(7) Uani 1 1 d .
H55A H 0.1598 0.1537 0.3221 0.039 Uiso 1 1 calc R
H55B H 0.1557 0.0363 0.3061 0.039 Uiso 1 1 calc R
C56 C 0.2602(3) 0.1307(2) 0.4452(2) 0.0395(8) Uani 1 1 d .
H56A H 0.3104 0.0809 0.4614 0.047 Uiso 1 1 calc R
H56B H 0.3120 0.1986 0.4774 0.047 Uiso 1 1 calc R
C57 C 0.1550(3) 0.1305(2) 0.4797(2) 0.0411(8) Uani 1 1 d .
H57A H 0.1068 0.1820 0.4651 0.049 Uiso 1 1 calc R
H57B H 0.1014 0.0633 0.4449 0.049 Uiso 1 1 calc R
C58 C 0.2002(3) 0.1533(3) 0.5872(2) 0.0586(10) Uani 1 1 d .
H58A H 0.2478 0.1024 0.6020 0.088 Uiso 1 1 calc R
H58B H 0.1307 0.1513 0.6056 0.088 Uiso 1 1 calc R
H58C H 0.2509 0.2208 0.6221 0.088 Uiso 1 1 calc R
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'
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
O3 C2 O1 125.4(3) .
O3 C2 C4 117.9(3) .
O1 C2 C4 116.7(3) .
C27 C5 C16 119.7(2) 2_567
C27 C5 C6 119.8(2) 2_567
C16 C5 C6 120.5(2) .
N7 C6 C5 112.2(2) .
C8 N7 C6 118.9(2) .
O9 C8 N7 122.0(3) .
O9 C8 C10 119.7(3) .
N7 C8 C10 118.3(2) .
C11 C10 C15 117.4(3) .
C11 C10 C8 118.0(2) .
C15 C10 C8 124.6(3) .
C10 C11 C12 119.8(3) .
N13 C12 C11 123.4(3) .
C14 N13 C12 116.1(2) .
N13 C14 C15 124.6(3) .
C14 C15 C10 118.7(3) .
C27 C16 C5 119.6(2) .
C27 C16 C17 121.0(2) .
C5 C16 C17 119.3(2) .
N18 C17 C16 110.8(2) .
C19 N18 C17 121.3(2) .
O20 C19 N18 124.0(3) .
O20 C19 C21 119.4(3) .
N18 C19 C21 116.6(3) .
C22 C21 C26 118.3(3) .
C22 C21 C19 118.6(3) .
C26 C21 C19 123.2(3) .
C21 C22 C23 119.5(4) .
N24 C23 C22 123.9(4) .
C23 N24 C25 116.5(3) .
N24 C25 C26 124.0(4) .
C21 C26 C25 117.9(4) .
C5 C27 C16 120.6(2) 2_567
C5 C27 C28 119.8(2) 2_567
C16 C27 C28 119.5(2) .
N29 C28 C27 110.4(2) .
C30 N29 C28 121.1(2) .
O31 C30 N29 122.0(3) .
O31 C30 C32 120.2(3) .
N29 C30 C32 117.7(3) .
C33 C32 C37 117.1(3) .
C33 C32 C30 118.8(3) .
C37 C32 C30 124.2(3) .
C34 C33 C32 119.3(3) .
N35 C34 C33 124.6(3) .
C36 N35 C34 115.7(3) .
N35 C36 C37 123.9(3) .
C36 C37 C32 119.4(3) .
O38 C39 C41 119.6(4) .
O38 C39 C40 121.4(3) .
C41 C39 C40 118.9(3) .
C47 N42 C43 111.6(2) .
C47 N42 C51 106.22(19) .
C43 N42 C51 111.2(2) .
C47 N42 C55 111.3(2) .
C43 N42 C55 105.85(19) .
C51 N42 C55 110.8(2) .
C44 C43 N42 115.6(2) .
C43 C44 C45 110.6(2) .
C46 C45 C44 114.3(3) .
N42 C47 C48 117.1(2) .
C47 C48 C49 109.6(2) .
C50 C49 C48 112.8(2) .
C52 C51 N42 117.2(2) .
C51 C52 C53 109.0(2) .
C54 C53 C52 112.4(2) .
C56 C55 N42 116.4(2) .
C57 C56 C55 110.2(2) .
C58 C57 C56 112.3(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.265(3) .
C2 O3 1.248(3) .
C2 C4 1.522(4) .
C5 C27 1.402(4) 2_567
C5 C16 1.410(4) .
C5 C6 1.513(4) .
C6 N7 1.467(3) .
N7 C8 1.333(3) .
C8 O9 1.237(3) .
C8 C10 1.513(4) .
C10 C11 1.376(4) .
C10 C15 1.384(4) .
C11 C12 1.386(4) .
C12 N13 1.332(4) .
N13 C14 1.329(4) .
C14 C15 1.383(4) .
C16 C27 1.403(4) .
C16 C17 1.518(4) .
C17 N18 1.465(3) .
N18 C19 1.331(3) .
C19 O20 1.233(3) .
C19 C21 1.509(4) .
C21 C22 1.371(4) .
C21 C26 1.375(4) .
C22 C23 1.378(5) .
C23 N24 1.320(5) .
N24 C25 1.328(5) .
C25 C26 1.403(5) .
C27 C5 1.402(4) 2_567
C27 C28 1.521(4) .
C28 N29 1.462(3) .
N29 C30 1.332(3) .
C30 O31 1.234(3) .
C30 C32 1.501(4) .
C32 C33 1.385(4) .
C32 C37 1.391(4) .
C33 C34 1.376(4) .
C34 N35 1.337(4) .
N35 C36 1.337(4) .
C36 C37 1.383(4) .
O38 C39 1.224(4) .
C39 C41 1.474(5) .
C39 C40 1.476(5) .
N42 C47 1.512(3) .
N42 C43 1.516(3) .
N42 C51 1.518(3) .
N42 C55 1.525(3) .
C43 C44 1.510(4) .
C44 C45 1.529(4) .
C45 C46 1.503(4) .
C47 C48 1.519(4) .
C48 C49 1.523(4) .
C49 C50 1.517(4) .
C51 C52 1.516(4) .
C52 C53 1.525(4) .
C53 C54 1.517(4) .
C55 C56 1.517(4) .
C56 C57 1.516(4) .
C57 C58 1.515(4) .
