#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:53:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178922 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/51/4115192.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_4115192
loop_
_publ_author_name
'Hiroyasu Sugiyama'
'Ghazar Aharonian'
'Sandro Gambarotta'
'Glenn P. A. Yap'
'Peter H. M. Budzelaar'
_publ_section_title
;
 Participation of the α,α'-Diiminopyridine Ligand System in Reduction of
 the Metal Center during Alkylation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12268
_journal_page_last               12274
_journal_paper_doi               10.1021/ja020485m
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C101 H122 Cr2 N6'
_chemical_formula_weight         1524.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.4240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5634(10)
_cell_length_b                   18.8452(7)
_cell_length_c                   21.9494(8)
_cell_measurement_reflns_used    'reflections from 60 data frames'
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      1.47
_cell_volume                     9073.3(6)
_computing_cell_refinement       'Bruker SMART'
_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      203(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12929
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.764236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1301P)²+7.5078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                4003
_reflns_number_total             4907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020485m_2.cif
_cod_data_source_block           sg2030
_cod_database_code               4115192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr Cr 0.74209(3) 0.07034(3) 0.63514(2) 0.0307(3) Uani 1 1 d .
N1 N 0.73860(16) 0.01820(15) 0.54857(13) 0.0307(8) Uani 1 1 d .
N2 N 0.75740(15) 0.15060(15) 0.57992(12) 0.0271(8) Uani 1 1 d .
N3 N 0.74562(16) 0.16138(16) 0.69197(13) 0.0334(9) Uani 1 1 d .
C1 C 0.6550(2) -0.0646(2) 0.49654(19) 0.0370(12) Uani 1 1 d .
C2 C 0.6339(2) -0.1346(2) 0.4887(2) 0.0494(13) Uani 1 1 d .
H2A H 0.5925 -0.1437 0.4647 0.059 Uiso 1 1 calc R
C3 C 0.6724(3) -0.1902(2) 0.5154(2) 0.0510(14) Uani 1 1 d .
H3A H 0.6572 -0.2368 0.5098 0.061 Uiso 1 1 calc R
C4 C 0.7331(3) -0.1783(2) 0.5500(2) 0.0454(13) Uani 1 1 d .
H4A H 0.7590 -0.2172 0.5674 0.054 Uiso 1 1 calc R
C5 C 0.7575(2) -0.1093(2) 0.56013(18) 0.0344(11) Uani 1 1 d .
C6 C 0.7167(2) -0.05336(18) 0.53312(17) 0.0306(11) Uani 1 1 d .
C7 C 0.6115(2) -0.0031(3) 0.4690(2) 0.0519(12) Uani 1 1 d .
H7A H 0.6351 0.0344 0.4574 0.062 Uiso 1 1 calc R
C8 C 0.5893(4) 0.0287(4) 0.5200(3) 0.110(3) Uani 1 1 d .
H8A H 0.6241 0.0405 0.5590 0.165 Uiso 1 1 calc R
H8B H 0.5638 -0.0054 0.5310 0.165 Uiso 1 1 calc R
H8C H 0.5660 0.0714 0.5025 0.165 Uiso 1 1 calc R
C9 C 0.5580(3) -0.0209(4) 0.4067(3) 0.103(2) Uani 1 1 d .
H9A H 0.5731 -0.0398 0.3744 0.155 Uiso 1 1 calc R
H9B H 0.5345 0.0217 0.3897 0.155 Uiso 1 1 calc R
H9C H 0.5323 -0.0560 0.4163 0.155 Uiso 1 1 calc R
C10 C 0.8234(2) -0.0953(2) 0.59821(19) 0.0431(12) Uani 1 1 d .
H10A H 0.8258 -0.0497 0.6215 0.052 Uiso 1 1 calc R
C11 C 0.8603(2) -0.0867(3) 0.5544(2) 0.0566(13) Uani 1 1 d .
H11A H 0.8421 -0.0499 0.5222 0.085 Uiso 1 1 calc R
H11B H 0.8604 -0.1312 0.5322 0.085 Uiso 1 1 calc R
H11C H 0.9018 -0.0736 0.5808 0.085 Uiso 1 1 calc R
C12 C 0.8542(3) -0.1518(3) 0.6503(3) 0.0804(18) Uani 1 1 d .
H12A H 0.8314 -0.1574 0.6789 0.121 Uiso 1 1 calc R
H12B H 0.8955 -0.1370 0.6758 0.121 Uiso 1 1 calc R
H12C H 0.8552 -0.1966 0.6290 0.121 Uiso 1 1 calc R
C13 C 0.75001(19) 0.05966(18) 0.50634(17) 0.0282(10) Uani 1 1 d .
C14 C 0.7480(2) 0.0338(2) 0.44011(17) 0.0376(11) Uani 1 1 d .
H14A H 0.7388 -0.0166 0.4359 0.056 Uiso 1 1 calc R
H14B H 0.7872 0.0420 0.4363 0.056 Uiso 1 1 calc R
H14C H 0.7166 0.0594 0.4057 0.056 Uiso 1 1 calc R
C15 C 0.76288(18) 0.13244(18) 0.52291(16) 0.0274(9) Uani 1 1 d .
C16 C 0.77905(18) 0.18862(18) 0.48255(16) 0.0252(9) Uani 1 1 d .
H16A H 0.8028 0.1666 0.4584 0.030 Uiso 1 1 calc R
C17 C 0.81882(18) 0.24502(18) 0.53040(16) 0.0265(9) Uani 1 1 d .
H17A H 0.8274 0.2835 0.5043 0.032 Uiso 1 1 calc R
C18 C 0.77962(18) 0.27623(18) 0.56733(16) 0.0265(9) Uani 1 1 d .
H18A H 0.8036 0.3127 0.5987 0.032 Uiso 1 1 calc R
C19 C 0.76478(19) 0.21635(19) 0.60477(16) 0.0298(10) Uani 1 1 d .
C20 C 0.75635(19) 0.22128(19) 0.66675(16) 0.0317(10) Uani 1 1 d .
C21 C 0.7595(2) 0.2926(2) 0.69816(18) 0.0494(13) Uani 1 1 d .
H21A H 0.7501 0.2877 0.7374 0.074 Uiso 1 1 calc R
H21B H 0.7303 0.3243 0.6678 0.074 Uiso 1 1 calc R
H21C H 0.8003 0.3119 0.7095 0.074 Uiso 1 1 calc R
C22 C 0.7766(2) 0.14221(19) 0.81035(17) 0.0367(11) Uani 1 1 d .
C23 C 0.7600(2) 0.1386(2) 0.86518(18) 0.0444(13) Uani 1 1 d .
H23A H 0.7898 0.1271 0.9060 0.053 Uiso 1 1 calc R
C24 C 0.7016(3) 0.1513(2) 0.8611(2) 0.0482(13) Uani 1 1 d .
H24A H 0.6917 0.1480 0.8987 0.058 Uiso 1 1 calc R
C25 C 0.6573(2) 0.1688(2) 0.8017(2) 0.0472(12) Uani 1 1 d .
H25A H 0.6172 0.1769 0.7993 0.057 Uiso 1 1 calc R
C26 C 0.6709(2) 0.1749(2) 0.74549(18) 0.0408(12) Uani 1 1 d .
C27 C 0.7308(2) 0.16160(19) 0.75028(17) 0.0343(11) Uani 1 1 d .
C28 C 0.8412(2) 0.1278(2) 0.8165(2) 0.0519(13) Uani 1 1 d .
H28A H 0.8404 0.1144 0.7726 0.062 Uiso 1 1 calc R
C29 C 0.8806(3) 0.1948(3) 0.8378(3) 0.0815(18) Uani 1 1 d .
H29A H 0.8618 0.2333 0.8079 0.122 Uiso 1 1 calc R
H29B H 0.9209 0.1855 0.8373 0.122 Uiso 1 1 calc R
H29C H 0.8839 0.2080 0.8817 0.122 Uiso 1 1 calc R
C30 C 0.8718(3) 0.0667(3) 0.8637(3) 0.0749(17) Uani 1 1 d .
H30A H 0.8478 0.0238 0.8495 0.112 Uiso 1 1 calc R
H30B H 0.8742 0.0789 0.9075 0.112 Uiso 1 1 calc R
H30C H 0.9125 0.0589 0.8638 0.112 Uiso 1 1 calc R
C31 C 0.6207(2) 0.1946(3) 0.6805(2) 0.0557(13) Uani 1 1 d .
H31A H 0.6405 0.2012 0.6482 0.067 Uiso 1 1 calc R
C32 C 0.5909(4) 0.2649(5) 0.6853(3) 0.144(4) Uani 1 1 d .
H32A H 0.5592 0.2758 0.6435 0.215 Uiso 1 1 calc R
H32B H 0.6214 0.3022 0.6969 0.215 Uiso 1 1 calc R
H32C H 0.5731 0.2615 0.7187 0.215 Uiso 1 1 calc R
C33 C 0.5752(4) 0.1364(4) 0.6555(3) 0.116(3) Uani 1 1 d .
H33A H 0.5963 0.0922 0.6556 0.175 Uiso 1 1 calc R
H33B H 0.5482 0.1473 0.6112 0.175 Uiso 1 1 calc R
H33C H 0.5516 0.1318 0.6834 0.175 Uiso 1 1 calc R
C34 C 0.8794(2) 0.2167(2) 0.57780(18) 0.0395(11) Uani 1 1 d .
H34A H 0.9002 0.2546 0.6084 0.047 Uiso 1 1 calc R
H34B H 0.8714 0.1779 0.6033 0.047 Uiso 1 1 calc R
C35 C 0.9218(3) 0.1185(4) 0.5310(3) 0.092(2) Uani 1 1 d .
H35A H 0.8973 0.0872 0.5440 0.110 Uiso 1 1 calc R
C36 C 0.9577(5) 0.0916(7) 0.4983(5) 0.158(5) Uani 1 1 d .
H36A H 0.9573 0.0433 0.4873 0.190 Uiso 1 1 calc R
C37 C 0.9931(6) 0.1398(10) 0.4833(6) 0.182(9) Uani 1 1 d .
H37A H 1.0188 0.1220 0.4627 0.219 Uiso 1 1 calc R
C38 C 0.9961(6) 0.2104(8) 0.4945(5) 0.165(6) Uani 1 1 d .
H38A H 1.0212 0.2407 0.4814 0.198 Uiso 1 1 calc R
C39 C 0.9579(3) 0.2356(4) 0.5278(3) 0.094(2) Uani 1 1 d .
H39A H 0.9582 0.2841 0.5380 0.113 Uiso 1 1 calc R
C40 C 0.9212(2) 0.1902(3) 0.5450(2) 0.0523(13) Uani 1 1 d .
C41 C 0.7443(2) -0.0162(2) 0.70002(19) 0.0434(12) Uani 1 1 d .
H41A H 0.7631 -0.0569 0.6868 0.052 Uiso 1 1 calc R
H41B H 0.7717 -0.0025 0.7440 0.052 Uiso 1 1 calc R
C42 C 0.6669(3) -0.0168(2) 0.7543(2) 0.0667(17) Uani 1 1 d .
H42A H 0.6913 0.0160 0.7850 0.080 Uiso 1 1 calc R
C43 C 0.6144(4) -0.0388(3) 0.7594(4) 0.097(2) Uani 1 1 d .
H43A H 0.6027 -0.0204 0.7929 0.116 Uiso 1 1 calc R
C44 C 0.5784(3) -0.0869(4) 0.7173(4) 0.098(2) Uani 1 1 d .
H44A H 0.5421 -0.1024 0.7216 0.117 Uiso 1 1 calc R
C45 C 0.5959(3) -0.1132(3) 0.6669(3) 0.0748(17) Uani 1 1 d .
H45A H 0.5711 -0.1462 0.6368 0.090 Uiso 1 1 calc R
C46 C 0.6495(3) -0.0907(2) 0.6619(2) 0.0534(13) Uani 1 1 d .
H46A H 0.6613 -0.1093 0.6286 0.064 Uiso 1 1 calc R
C47 C 0.6864(2) -0.0411(2) 0.70507(18) 0.0390(11) Uani 1 1 d .
C48 C 1.0000 -0.0121(14) 0.7500 0.293(18) Uani 1 2 d S
H48A H 1.0000 -0.0619 0.7500 0.351 Uiso 1 2 calc SR
C49 C 0.9503(8) 0.0287(8) 0.7314(6) 0.199(6) Uani 1 1 d .
H49A H 0.9124 0.0054 0.7167 0.239 Uiso 1 1 calc R
C50 C 0.9494(6) 0.1030(8) 0.7318(5) 0.157(4) Uani 1 1 d .
H50A H 0.9113 0.1256 0.7186 0.188 Uiso 1 1 calc R
C51 C 1.0000 0.1448(10) 0.7500 0.125(4) Uani 1 2 d S
C52 C 1.0000 0.2254(8) 0.7500 0.135(4) Uani 1 2 d S
H52A H 1.0416 0.2426 0.7641 0.202 Uiso 0.50 1 calc PR
H52B H 0.9811 0.2426 0.7797 0.202 Uiso 0.50 1 calc PR
H52C H 0.9773 0.2426 0.7062 0.202 Uiso 0.50 1 calc PR
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'
Cr Cr 0.3209 0.6236 '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
N2 Cr N3 76.80(11) . .
N2 Cr N1 76.65(10) . .
N3 Cr N1 153.09(11) . .
N2 Cr C41 169.23(16) . .
N3 Cr C41 103.84(13) . .
N1 Cr C41 103.06(13) . .
C13 N1 C6 122.6(3) . .
C13 N1 Cr 114.0(2) . .
C6 N1 Cr 122.7(2) . .
C19 N2 C15 124.8(3) . .
C19 N2 Cr 117.8(2) . .
C15 N2 Cr 117.3(2) . .
C20 N3 C27 120.9(3) . .
C20 N3 Cr 114.8(2) . .
C27 N3 Cr 123.9(2) . .
C6 C1 C2 117.5(4) . .
C6 C1 C7 121.6(4) . .
C2 C1 C7 120.9(5) . .
C3 C2 C1 121.3(5) . .
C2 C3 C4 120.4(4) . .
C3 C4 C5 121.5(4) . .
C6 C5 C4 116.8(5) . .
C6 C5 C10 121.0(4) . .
C4 C5 C10 122.2(4) . .
C1 C6 C5 122.5(4) . .
C1 C6 N1 119.0(4) . .
C5 C6 N1 118.2(4) . .
C1 C7 C9 114.0(5) . .
C1 C7 C8 111.8(4) . .
C9 C7 C8 110.8(5) . .
C5 C10 C11 112.5(3) . .
C5 C10 C12 114.0(4) . .
C11 C10 C12 108.6(4) . .
N1 C13 C15 118.2(3) . .
N1 C13 C14 122.8(3) . .
C15 C13 C14 119.0(3) . .
N2 C15 C13 113.5(3) . .
N2 C15 C16 119.7(3) . .
C13 C15 C16 126.8(3) . .
C15 C16 C17 107.6(3) . .
C15 C16 C18 111.0(3) . 7_656
C17 C16 C18 110.2(3) . 7_656
C34 C17 C16 114.1(3) . .
C34 C17 C18 111.4(3) . .
C16 C17 C18 106.7(3) . .
C19 C18 C17 107.6(3) . .
C19 C18 C16 112.1(3) . 7_656
C17 C18 C16 109.8(3) . 7_656
N2 C19 C20 113.6(3) . .
N2 C19 C18 119.4(3) . .
C20 C19 C18 127.0(3) . .
N3 C20 C19 116.8(3) . .
N3 C20 C21 123.9(3) . .
C19 C20 C21 119.2(3) . .
C23 C22 C27 117.3(4) . .
C23 C22 C28 120.5(4) . .
C27 C22 C28 122.2(3) . .
C24 C23 C22 121.8(4) . .
C23 C24 C25 120.0(4) . .
C24 C25 C26 121.3(5) . .
C25 C26 C27 118.2(4) . .
C25 C26 C31 119.9(4) . .
C27 C26 C31 122.0(3) . .
C26 C27 C22 121.5(3) . .
C26 C27 N3 119.9(3) . .
C22 C27 N3 118.4(4) . .
C22 C28 C29 111.0(4) . .
C22 C28 C30 113.8(4) . .
C29 C28 C30 109.2(5) . .
C33 C31 C32 112.3(6) . .
C33 C31 C26 111.8(4) . .
C32 C31 C26 111.5(4) . .
C40 C34 C17 113.8(3) . .
C40 C35 C36 121.8(9) . .
C37 C36 C35 115.2(11) . .
C38 C37 C36 127.8(13) . .
C37 C38 C39 114.8(13) . .
C40 C39 C38 120.9(9) . .
C39 C40 C35 119.4(6) . .
C39 C40 C34 121.0(5) . .
C35 C40 C34 119.5(5) . .
C47 C41 Cr 119.2(3) . .
C43 C42 C47 122.4(5) . .
C42 C43 C44 121.1(5) . .
C43 C44 C45 119.0(6) . .
C46 C45 C44 119.8(6) . .
C45 C46 C47 121.2(5) . .
C46 C47 C42 116.5(4) . .
C46 C47 C41 121.7(4) . .
C42 C47 C41 121.7(4) . .
C49 C48 C49 110(2) 2_756 .
C48 C49 C50 125.9(19) . .
C51 C50 C49 124.6(14) . .
C50 C51 C50 109.2(18) . 2_756
C50 C51 C52 125.4(9) . .
C50 C51 C52 125.4(9) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr N2 2.051(3) .
Cr N3 2.105(3) .
Cr N1 2.114(3) .
Cr C41 2.153(4) .
N1 C13 1.313(4) .
N1 C6 1.439(5) .
N2 C19 1.339(5) .
N2 C15 1.348(4) .
N3 C20 1.322(5) .
N3 C27 1.445(4) .
C1 C6 1.397(6) .
C1 C2 1.398(6) .
C1 C7 1.518(6) .
C2 C3 1.370(7) .
C3 C4 1.370(7) .
C4 C5 1.407(6) .
C5 C6 1.403(6) .
C5 C10 1.493(6) .
C7 C9 1.520(8) .
C7 C8 1.520(7) .
C10 C11 1.524(6) .
C10 C12 1.536(6) .
C13 C15 1.423(5) .
C13 C14 1.517(5) .
C15 C16 1.516(5) .
C16 C17 1.547(5) .
C16 C18 1.563(5) 7_656
C17 C34 1.523(6) .
C17 C18 1.550(5) .
C18 C19 1.510(5) .
C18 C16 1.563(5) 7_656
C19 C20 1.448(5) .
C20 C21 1.500(5) .
C22 C23 1.396(5) .
C22 C27 1.413(6) .
C22 C28 1.504(7) .
C23 C24 1.365(7) .
C24 C25 1.380(7) .
C25 C26 1.388(5) .
C26 C27 1.399(6) .
C26 C31 1.529(7) .
C28 C29 1.535(7) .
C28 C30 1.541(7) .
C31 C33 1.490(8) .
C31 C32 1.520(8) .
C34 C40 1.502(6) .
C35 C40 1.387(8) .
C35 C36 1.390(11) .
C36 C37 1.354(18) .
C37 C38 1.350(19) .
C38 C39 1.431(14) .
C39 C40 1.365(8) .
C41 C47 1.484(6) .
C42 C43 1.348(9) .
C42 C47 1.397(6) .
C43 C44 1.350(10) .
C44 C45 1.404(9) .
C45 C46 1.374(8) .
C46 C47 1.389(6) .
C48 C49 1.334(16) 2_756
C48 C49 1.334(16) .
C49 C50 1.400(18) .
C50 C51 1.361(14) .
C51 C50 1.361(14) 2_756
C51 C52 1.52(2) .
