#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:18:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179446 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/43/4334322.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_4334322
loop_
_publ_author_name
'Jamie Hicks'
'Cameron Jones'
_publ_section_title
;
 Extremely Bulky Amido First Row Transition Metal(II) Halide Complexes:
 Potential Precursors to Low Coordinate Metal-Metal Bonded Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3900
_journal_page_last               3907
_journal_paper_doi               10.1021/ic302672a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C108 H120 Br2 Mn2 N2 O2 Si2'
_chemical_formula_weight         1803.94
_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
_cell_angle_alpha                106.413(3)
_cell_angle_beta                 103.649(3)
_cell_angle_gamma                97.608(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7659(4)
_cell_length_b                   12.7628(3)
_cell_length_c                   17.1373(6)
_cell_measurement_temperature    123(2)
_cell_volume                     2343.51(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34600
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         10204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0351P)²+0.9577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                8855
_reflns_number_total             10204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302672a_si_002_03.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        2343.51(13)
_cod_database_code               4334322
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
Br1 Br 0.985303(15) 0.632439(13) 0.475628(10) 0.01871(5) Uani 1 1 d .
Mn1 Mn 1.01221(2) 0.43752(2) 0.395772(15) 0.01455(6) Uani 1 1 d .
Si1 Si 1.28370(4) 0.48350(4) 0.38103(3) 0.01550(10) Uani 1 1 d .
O1 O 0.83696(10) 0.35974(10) 0.31813(8) 0.0223(3) Uani 1 1 d .
N1 N 1.13402(12) 0.42423(11) 0.33276(8) 0.0137(3) Uani 1 1 d .
C1 C 1.08520(13) 0.36008(13) 0.24547(10) 0.0131(3) Uani 1 1 d .
C2 C 1.03409(14) 0.40991(13) 0.18509(10) 0.0147(3) Uani 1 1 d .
C3 C 0.98461(15) 0.34528(14) 0.10003(11) 0.0173(3) Uani 1 1 d .
H3 H 0.9519 0.3803 0.0604 0.021 Uiso 1 1 calc R
C4 C 0.98135(15) 0.23147(14) 0.07112(11) 0.0169(3) Uani 1 1 d .
C5 C 1.02624(15) 0.18193(14) 0.13073(11) 0.0163(3) Uani 1 1 d .
H5 H 1.0211 0.1035 0.1125 0.020 Uiso 1 1 calc R
C6 C 1.07891(14) 0.24324(13) 0.21685(10) 0.0139(3) Uani 1 1 d .
C7 C 0.93178(18) 0.16544(15) -0.02237(11) 0.0252(4) Uani 1 1 d .
H7A H 0.9223 0.0854 -0.0302 0.038 Uiso 1 1 calc R
H7B H 0.9871 0.1866 -0.0528 0.038 Uiso 1 1 calc R
H7C H 0.8538 0.1815 -0.0448 0.038 Uiso 1 1 calc R
C8 C 1.03402(15) 0.53446(13) 0.21357(11) 0.0165(3) Uani 1 1 d .
H8 H 1.0454 0.5574 0.2762 0.020 Uiso 1 1 calc R
C9 C 0.91525(15) 0.56148(13) 0.17491(11) 0.0178(3) Uani 1 1 d .
C10 C 0.88834(17) 0.57794(14) 0.09611(11) 0.0219(4) Uani 1 1 d .
H10 H 0.9446 0.5708 0.0642 0.026 Uiso 1 1 calc R
C11 C 0.78040(18) 0.60465(15) 0.06367(12) 0.0269(4) Uani 1 1 d .
H11 H 0.7630 0.6145 0.0095 0.032 Uiso 1 1 calc R
C12 C 0.69787(18) 0.61712(16) 0.10942(13) 0.0297(4) Uani 1 1 d .
H12 H 0.6244 0.6360 0.0872 0.036 Uiso 1 1 calc R
C13 C 0.72344(17) 0.60174(16) 0.18782(13) 0.0289(4) Uani 1 1 d .
H13 H 0.6672 0.6098 0.2196 0.035 Uiso 1 1 calc R
C14 C 0.83115(16) 0.57446(15) 0.22035(12) 0.0233(4) Uani 1 1 d .
H14 H 0.8478 0.5645 0.2745 0.028 Uiso 1 1 calc R
C15 C 1.13824(16) 0.60749(14) 0.20113(11) 0.0198(4) Uani 1 1 d .
C16 C 1.21035(17) 0.56611(16) 0.15228(12) 0.0270(4) Uani 1 1 d .
H16 H 1.1954 0.4881 0.1232 0.032 Uiso 1 1 calc R
C17 C 1.30497(19) 0.63761(18) 0.14514(14) 0.0351(5) Uani 1 1 d .
H17 H 1.3539 0.6082 0.1112 0.042 Uiso 1 1 calc R
C18 C 1.32754(19) 0.75115(18) 0.18742(14) 0.0354(5) Uani 1 1 d .
H18 H 1.3930 0.7997 0.1835 0.042 Uiso 1 1 calc R
C19 C 1.25492(19) 0.79390(16) 0.23528(14) 0.0327(5) Uani 1 1 d .
H19 H 1.2695 0.8721 0.2637 0.039 Uiso 1 1 calc R
C20 C 1.16049(18) 0.72262(15) 0.24184(12) 0.0265(4) Uani 1 1 d .
H20 H 1.1103 0.7526 0.2745 0.032 Uiso 1 1 calc R
C21 C 1.12367(15) 0.18352(13) 0.27983(10) 0.0155(3) Uani 1 1 d .
H21 H 1.1412 0.2396 0.3377 0.019 Uiso 1 1 calc R
C22 C 1.02582(15) 0.08766(13) 0.27457(10) 0.0158(3) Uani 1 1 d .
C23 C 0.94132(16) 0.11083(15) 0.31835(12) 0.0220(4) Uani 1 1 d .
H23 H 0.9466 0.1856 0.3518 0.026 Uiso 1 1 calc R
C24 C 0.84974(17) 0.02715(16) 0.31418(13) 0.0267(4) Uani 1 1 d .
H24 H 0.7930 0.0451 0.3444 0.032 Uiso 1 1 calc R
C25 C 0.84081(17) -0.08214(16) 0.26623(12) 0.0263(4) Uani 1 1 d .
H25 H 0.7779 -0.1396 0.2630 0.032 Uiso 1 1 calc R
C26 C 0.92433(17) -0.10718(15) 0.22293(12) 0.0250(4) Uani 1 1 d .
H26 H 0.9187 -0.1823 0.1899 0.030 Uiso 1 1 calc R
C27 C 1.01640(16) -0.02346(14) 0.22734(11) 0.0195(4) Uani 1 1 d .
H27 H 1.0737 -0.0421 0.1978 0.023 Uiso 1 1 calc R
C28 C 1.24002(15) 0.14412(13) 0.27576(11) 0.0171(3) Uani 1 1 d .
C29 C 1.31154(16) 0.13334(15) 0.34926(12) 0.0226(4) Uani 1 1 d .
H29 H 1.2890 0.1543 0.4003 0.027 Uiso 1 1 calc R
C30 C 1.41493(16) 0.09250(16) 0.34921(13) 0.0272(4) Uani 1 1 d .
H30 H 1.4631 0.0869 0.4002 0.033 Uiso 1 1 calc R
C31 C 1.44854(16) 0.05971(15) 0.27503(14) 0.0272(4) Uani 1 1 d .
H31 H 1.5182 0.0298 0.2744 0.033 Uiso 1 1 calc R
C32 C 1.37888(16) 0.07132(15) 0.20199(13) 0.0258(4) Uani 1 1 d .
H32 H 1.4017 0.0502 0.1511 0.031 Uiso 1 1 calc R
C33 C 1.27616(16) 0.11342(15) 0.20213(12) 0.0217(4) Uani 1 1 d .
H33 H 1.2299 0.1214 0.1515 0.026 Uiso 1 1 calc R
C34 C 1.37400(16) 0.44752(17) 0.30470(12) 0.0251(4) Uani 1 1 d .
H34A H 1.3622 0.3661 0.2814 0.038 Uiso 1 1 calc R
H34B H 1.4589 0.4800 0.3343 0.038 Uiso 1 1 calc R
H34C H 1.3481 0.4776 0.2583 0.038 Uiso 1 1 calc R
C35 C 1.30945(16) 0.63951(15) 0.42571(12) 0.0245(4) Uani 1 1 d .
H35A H 1.2955 0.6709 0.3791 0.037 Uiso 1 1 calc R
H35B H 1.3921 0.6697 0.4619 0.037 Uiso 1 1 calc R
H35C H 1.2542 0.6596 0.4594 0.037 Uiso 1 1 calc R
C36 C 1.33817(16) 0.43150(16) 0.47211(11) 0.0232(4) Uani 1 1 d .
H36A H 1.2723 0.4154 0.4958 0.035 Uiso 1 1 calc R
H36B H 1.4036 0.4888 0.5161 0.035 Uiso 1 1 calc R
H36C H 1.3671 0.3631 0.4521 0.035 Uiso 1 1 calc R
C37 C 0.73699(17) 0.3693(2) 0.35429(14) 0.0469(7) Uani 1 1 d .
H37A H 0.7350 0.4488 0.3791 0.056 Uiso 1 1 calc R
H37B H 0.7445 0.3342 0.3994 0.056 Uiso 1 1 calc R
C38 C 0.62613(18) 0.31027(18) 0.28326(15) 0.0365(5) Uani 1 1 d .
H38A H 0.5931 0.3623 0.2553 0.044 Uiso 1 1 calc R
H38B H 0.5642 0.2748 0.3036 0.044 Uiso 1 1 calc R
C39 C 0.66929(16) 0.22311(15) 0.22340(12) 0.0248(4) Uani 1 1 d .
H39A H 0.6764 0.1574 0.2427 0.030 Uiso 1 1 calc R
H39B H 0.6151 0.1981 0.1648 0.030 Uiso 1 1 calc R
C40 C 0.79057(15) 0.28681(15) 0.22906(11) 0.0212(4) Uani 1 1 d .
H40A H 0.8439 0.2351 0.2148 0.025 Uiso 1 1 calc R
H40B H 0.7828 0.3315 0.1901 0.025 Uiso 1 1 calc R
C41 C 1.8607(2) 0.0610(2) 0.54973(16) 0.0510(6) Uani 1 1 d .
H41A H 1.9054 0.0425 0.5983 0.076 Uiso 1 1 calc R
H41B H 1.8205 0.1214 0.5698 0.076 Uiso 1 1 calc R
H41C H 1.9162 0.0851 0.5205 0.076 Uiso 1 1 calc R
C42 C 1.77032(19) -0.03895(18) 0.49024(13) 0.0338(5) Uani 1 1 d .
C43 C 1.65054(19) -0.03313(19) 0.46007(14) 0.0343(5) Uani 1 1 d .
H43 H 1.6278 0.0365 0.4777 0.041 Uiso 1 1 calc R
C44 C 1.5658(2) -0.1244(2) 0.40624(16) 0.0453(6) Uani 1 1 d .
H44 H 1.4851 -0.1182 0.3874 0.054 Uiso 1 1 calc R
C45 C 1.5980(2) -0.2280(2) 0.37860(15) 0.0430(6) Uani 1 1 d .
H45 H 1.5397 -0.2921 0.3407 0.052 Uiso 1 1 calc R
C46 C 1.7140(2) -0.2349(2) 0.40706(15) 0.0412(5) Uani 1 1 d .
H46 H 1.7366 -0.3045 0.3891 0.049 Uiso 1 1 calc R
C47 C 1.80089(19) -0.13998(18) 0.46288(13) 0.0323(5) Uani 1 1 d .
H47 H 1.8816 -0.1462 0.4817 0.039 Uiso 1 1 calc R
C48 C 0.7356(2) 0.9544(2) 0.03815(17) 0.0500(6) Uani 1 1 d .
H48A H 0.7979 0.9277 0.0137 0.075 Uiso 1 1 calc R
H48B H 0.7655 0.9791 0.1003 0.075 Uiso 1 1 calc R
H48C H 0.7143 1.0172 0.0199 0.075 Uiso 1 1 calc R
C49 C 0.62668(19) 0.86111(19) 0.00843(14) 0.0345(5) Uani 1 1 d .
C50 C 0.5286(2) 0.8755(2) 0.03854(15) 0.0408(5) Uani 1 1 d .
H50 H 0.5301 0.9457 0.0776 0.049 Uiso 1 1 calc R
C51 C 0.4288(2) 0.7904(2) 0.01314(16) 0.0455(6) Uani 1 1 d .
H51 H 0.3623 0.8027 0.0343 0.055 Uiso 1 1 calc R
C52 C 0.4251(2) 0.6876(2) -0.04276(16) 0.0459(6) Uani 1 1 d .
H52 H 0.3572 0.6284 -0.0592 0.055 Uiso 1 1 calc R
C53 C 0.5206(2) 0.6717(2) -0.07450(15) 0.0453(6) Uani 1 1 d .
H53 H 0.5186 0.6013 -0.1136 0.054 Uiso 1 1 calc R
C54 C 0.6201(2) 0.7582(2) -0.04962(14) 0.0386(5) Uani 1 1 d .
H54 H 0.6850 0.7466 -0.0729 0.046 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_3
Mn1 Br1 Mn1 87.346(10) 2_766
N1 Mn1 O1 113.28(5) .
N1 Mn1 Br1 119.89(4) .
O1 Mn1 Br1 101.85(4) .
N1 Mn1 Br1 124.52(4) 2_766
O1 Mn1 Br1 100.36(4) 2_766
Br1 Mn1 Br1 92.654(10) 2_766
N1 Si1 C34 111.22(8) .
N1 Si1 C35 111.30(8) .
C34 Si1 C35 108.62(9) .
N1 Si1 C36 109.10(7) .
C34 Si1 C36 109.33(9) .
C35 Si1 C36 107.16(9) .
C37 O1 C40 108.55(13) .
C37 O1 Mn1 119.54(11) .
C40 O1 Mn1 131.80(10) .
C1 N1 Si1 124.23(11) .
C1 N1 Mn1 113.23(10) .
Si1 N1 Mn1 122.54(7) .
C6 C1 N1 121.09(14) .
C6 C1 C2 117.97(14) .
N1 C1 C2 120.81(14) .
C3 C2 C1 120.03(15) .
C3 C2 C8 120.10(15) .
C1 C2 C8 119.88(14) .
C4 C3 C2 122.27(16) .
C5 C4 C3 117.63(15) .
C5 C4 C7 121.83(15) .
C3 C4 C7 120.53(15) .
C4 C5 C6 122.46(15) .
C5 C6 C1 119.53(15) .
C5 C6 C21 120.02(14) .
C1 C6 C21 120.38(14) .
C2 C8 C9 113.56(13) .
C2 C8 C15 113.81(14) .
C9 C8 C15 110.45(13) .
C10 C9 C14 117.86(16) .
C10 C9 C8 122.35(16) .
C14 C9 C8 119.75(15) .
C11 C10 C9 120.80(18) .
C12 C11 C10 120.67(18) .
C13 C12 C11 119.26(18) .
C12 C13 C14 120.25(19) .
C13 C14 C9 121.16(17) .
C16 C15 C20 118.58(17) .
C16 C15 C8 123.95(15) .
C20 C15 C8 117.47(16) .
C15 C16 C17 120.70(18) .
C18 C17 C16 120.0(2) .
C19 C18 C17 119.90(18) .
C18 C19 C20 119.91(18) .
C19 C20 C15 120.87(19) .
C6 C21 C28 115.40(13) .
C6 C21 C22 111.49(13) .
C28 C21 C22 110.91(13) .
C23 C22 C27 117.60(15) .
C23 C22 C21 119.42(15) .
C27 C22 C21 122.98(15) .
C24 C23 C22 121.50(17) .
C25 C24 C23 120.14(18) .
C24 C25 C26 119.34(17) .
C25 C26 C27 120.57(17) .
C26 C27 C22 120.85(17) .
C29 C28 C33 117.98(17) .
C29 C28 C21 117.90(15) .
C33 C28 C21 124.05(16) .
C30 C29 C28 121.15(18) .
C29 C30 C31 120.37(18) .
C32 C31 C30 118.89(18) .
C31 C32 C33 120.83(18) .
C32 C33 C28 120.76(17) .
O1 C37 C38 106.55(16) .
C37 C38 C39 103.09(17) .
C40 C39 C38 101.98(15) .
O1 C40 C39 104.21(14) .
C47 C42 C43 117.8(2) .
C47 C42 C41 121.1(2) .
C43 C42 C41 121.1(2) .
C44 C43 C42 121.9(2) .
C43 C44 C45 119.9(2) .
C46 C45 C44 118.9(2) .
C45 C46 C47 120.8(2) .
C42 C47 C46 120.7(2) .
C50 C49 C54 117.4(2) .
C50 C49 C48 120.7(2) .
C54 C49 C48 121.9(2) .
C51 C50 C49 121.5(2) .
C52 C51 C50 120.3(2) .
C53 C52 C51 119.3(2) .
C52 C53 C54 120.1(2) .
C49 C54 C53 121.3(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Mn1 2.5790(3) .
Br1 Mn1 2.5968(3) 2_766
Mn1 N1 1.9849(13) .
Mn1 O1 2.1034(12) .
Mn1 Br1 2.5968(3) 2_766
Si1 N1 1.7217(14) .
Si1 C34 1.8699(19) .
Si1 C35 1.8739(18) .
Si1 C36 1.8744(19) .
O1 C37 1.457(2) .
O1 C40 1.471(2) .
N1 C1 1.420(2) .
C1 C6 1.418(2) .
C1 C2 1.420(2) .
C2 C3 1.392(2) .
C2 C8 1.525(2) .
C3 C4 1.388(2) .
C4 C5 1.386(2) .
C4 C7 1.511(2) .
C5 C6 1.401(2) .
C6 C21 1.525(2) .
C8 C9 1.527(2) .
C8 C15 1.533(2) .
C9 C10 1.394(2) .
C9 C14 1.395(3) .
C10 C11 1.388(3) .
C11 C12 1.383(3) .
C12 C13 1.381(3) .
C13 C14 1.390(3) .
C15 C16 1.380(3) .
C15 C20 1.395(2) .
C16 C17 1.395(3) .
C17 C18 1.382(3) .
C18 C19 1.379(3) .
C19 C20 1.387(3) .
C21 C28 1.530(2) .
C21 C22 1.532(2) .
C22 C23 1.394(2) .
C22 C27 1.395(2) .
C23 C24 1.387(3) .
C24 C25 1.380(3) .
C25 C26 1.383(3) .
C26 C27 1.389(2) .
C28 C29 1.393(2) .
C28 C33 1.394(2) .
C29 C30 1.385(3) .
C30 C31 1.389(3) .
C31 C32 1.383(3) .
C32 C33 1.386(3) .
C37 C38 1.491(3) .
C38 C39 1.516(3) .
C39 C40 1.513(2) .
C41 C42 1.480(3) .
C42 C47 1.368(3) .
C42 C43 1.402(3) .
C43 C44 1.361(3) .
C44 C45 1.407(4) .
C45 C46 1.359(3) .
C46 C47 1.409(3) .
C48 C49 1.505(3) .
C49 C50 1.384(3) .
C49 C54 1.385(3) .
C50 C51 1.379(3) .
C51 C52 1.376(4) .
C52 C53 1.374(4) .
C53 C54 1.389(3) .
