#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105793.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_7105793
loop_
_publ_author_name
'Mason Stewart'
'Curtis Moore'
'Treffly Ditri'
'Liezel Labios'
'Arnold Rheingold'
'Joshua Figueroa'
_publ_section_title
;
 Electrophilic functionalization of well-behaved manganese monoanions
 supported by m-terphenyl isocyanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              406
_journal_paper_doi               10.1039/c0cc02742a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C65 H74 Br Mn N2 O3'
_chemical_formula_weight         1066.11
_chemical_name_common            BrMn(CO)3(CNArDipp2)2
_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                 108.9770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.9872(18)
_cell_length_b                   23.8244(18)
_cell_length_c                   21.3103(16)
_cell_measurement_reflns_used    6001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.65
_cell_volume                     11516.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         10536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0471
_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)+(0.0594P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                6722
_reflns_number_total             10536
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CC02742A.TXT
_cod_data_source_block           jfig267
_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_original_sg_symbol_H-M      C2/c
_cod_database_code               7105793
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.43801(2) 0.2500 0.02680(18) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.43305(3) 0.2500 0.02548(18) Uani 1 2 d S . .
Br1 Br 0.4636(2) 0.4388(3) 0.3383(2) 0.0204(7) Uani 0.25 1 d P . .
Br2 Br 0.02358(13) 0.50082(11) 0.33616(12) 0.0211(5) Uani 0.35 1 d P . .
Br1B Br 0.4078(2) 0.4386(2) 0.1657(2) 0.0208(8) Uani 0.25 1 d P . .
Br2B Br 0.0220(4) 0.3722(3) 0.3404(3) 0.0201(12) Uani 0.15 1 d P . .
O1 O 0.37874(17) 0.4375(2) 0.1444(3) 0.0326(12) Uani 0.75 1 d P . .
O2 O 0.03141(18) 0.34877(14) 0.3613(2) 0.0302(10) Uani 0.85 1 d P . .
O1B O 0.44617(18) 0.4422(2) 0.3610(2) 0.0291(10) Uani 0.75 1 d P . .
O2B O 0.0232(2) 0.52367(19) 0.3578(2) 0.0298(12) Uani 0.65 1 d P . .
N1 N 0.5000 0.30870(12) 0.2500 0.0176(7) Uani 1 2 d S . .
N2 N 0.5000 0.56706(12) 0.2500 0.0154(7) Uani 1 2 d S . .
N3 N 0.12970(10) 0.43291(9) 0.25547(10) 0.0168(5) Uani 1 1 d . . .
C1O C 0.4249(7) 0.4371(9) 0.1845(7) 0.033(4) Uani 0.75 1 d P . .
C2O C 0.0192(7) 0.3811(6) 0.3188(5) 0.029(3) Uani 0.85 1 d P . .
C1OB C 0.4663(9) 0.4385(10) 0.3194(8) 0.037(5) Uani 0.75 1 d P . .
C2OB C 0.0134(8) 0.4910(7) 0.3162(7) 0.039(5) Uani 0.65 1 d P . .
C1 C 0.5000 0.35751(17) 0.2500 0.0191(9) Uani 1 2 d S . .
C2 C 0.5000 0.51822(17) 0.2500 0.0192(9) Uani 1 2 d S . .
C3 C 0.08076(13) 0.43348(11) 0.25341(13) 0.0205(6) Uani 1 1 d . . .
C4 C 0.5000 0.24958(15) 0.2500 0.0183(9) Uani 1 2 d S . .
C5 C 0.47048(12) 0.22145(10) 0.19066(13) 0.0179(6) Uani 1 1 d . . .
C6 C 0.47089(13) 0.16323(11) 0.19214(14) 0.0222(7) Uani 1 1 d . . .
H6 H 0.4509 0.1428 0.1530 0.027 Uiso 1 1 calc R . .
C7 C 0.5000 0.13445(16) 0.2500 0.0236(10) Uani 1 2 d S . .
H7 H 0.5000 0.0946 0.2500 0.028 Uiso 1 2 calc SR . .
C8 C 0.43988(12) 0.25355(11) 0.12878(13) 0.0194(6) Uani 1 1 d . . .
C9 C 0.47134(13) 0.26757(11) 0.08536(14) 0.0233(7) Uani 1 1 d . . .
C10 C 0.44270(14) 0.29991(12) 0.02988(15) 0.0313(8) Uani 1 1 d . . .
H10 H 0.4631 0.3102 0.0002 0.038 Uiso 1 1 calc R . .
C11 C 0.38523(15) 0.31723(13) 0.01726(15) 0.0337(8) Uani 1 1 d . . .
H11 H 0.3668 0.3401 -0.0203 0.040 Uiso 1 1 calc R . .
C12 C 0.35439(14) 0.30149(12) 0.05881(15) 0.0293(7) Uani 1 1 d . . .
H12 H 0.3145 0.3129 0.0490 0.035 Uiso 1 1 calc R . .
C13 C 0.38083(13) 0.26918(11) 0.11486(14) 0.0226(7) Uani 1 1 d . . .
C14 C 0.29472(17) 0.21324(15) 0.12155(19) 0.0551(11) Uani 1 1 d . . .
H14A H 0.2724 0.2021 0.1507 0.083 Uiso 1 1 calc R . .
H14B H 0.3106 0.1797 0.1068 0.083 Uiso 1 1 calc R . .
H14C H 0.2686 0.2332 0.0829 0.083 Uiso 1 1 calc R . .
C15 C 0.34511(13) 0.25153(12) 0.15913(15) 0.0284(7) Uani 1 1 d . . .
H15 H 0.3718 0.2297 0.1972 0.034 Uiso 1 1 calc R . .
C16 C 0.32260(16) 0.30179(14) 0.18736(17) 0.0439(9) Uani 1 1 d . . .
H16A H 0.3002 0.2888 0.2158 0.066 Uiso 1 1 calc R . .
H16B H 0.2969 0.3244 0.1510 0.066 Uiso 1 1 calc R . .
H16C H 0.3560 0.3246 0.2136 0.066 Uiso 1 1 calc R . .
C17 C 0.57717(14) 0.29833(14) 0.12408(16) 0.0414(9) Uani 1 1 d . . .
H17C H 0.6178 0.2853 0.1329 0.062 Uiso 1 1 calc R . .
H17A H 0.5727 0.3132 0.1650 0.062 Uiso 1 1 calc R . .
H17B H 0.5683 0.3279 0.0903 0.062 Uiso 1 1 calc R . .
C18 C 0.53494(13) 0.24959(12) 0.09924(15) 0.0304(7) Uani 1 1 d . . .
H18 H 0.5442 0.2208 0.1353 0.036 Uiso 1 1 calc R . .
C19 C 0.54493(16) 0.22239(15) 0.03894(18) 0.0503(10) Uani 1 1 d . . .
H19C H 0.5863 0.2111 0.0503 0.075 Uiso 1 1 calc R . .
H19B H 0.5353 0.2493 0.0022 0.075 Uiso 1 1 calc R . .
H19A H 0.5196 0.1893 0.0256 0.075 Uiso 1 1 calc R . .
C20 C 0.5000 0.62615(15) 0.2500 0.0158(9) Uani 1 2 d S . .
C21 C 0.50295(11) 0.65416(11) 0.19353(12) 0.0168(6) Uani 1 1 d . . .
C22 C 0.50311(12) 0.71239(11) 0.19495(13) 0.0204(6) Uani 1 1 d . . .
H22 H 0.5054 0.7328 0.1576 0.024 Uiso 1 1 calc R . .
C23 C 0.5000 0.74087(16) 0.2500 0.0244(10) Uani 1 2 d S . .
H23 H 0.5000 0.7807 0.2500 0.029 Uiso 1 2 calc SR . .
C24 C 0.50685(12) 0.62293(10) 0.13410(13) 0.0167(6) Uani 1 1 d . . .
C25 C 0.45533(13) 0.61391(11) 0.07965(13) 0.0208(7) Uani 1 1 d . . .
C26 C 0.46123(13) 0.58597(11) 0.02468(14) 0.0244(7) Uani 1 1 d . . .
H26 H 0.4272 0.5795 -0.0128 0.029 Uiso 1 1 calc R . .
C27 C 0.51540(14) 0.56750(11) 0.02352(14) 0.0264(7) Uani 1 1 d . . .
H27 H 0.5184 0.5485 -0.0145 0.032 Uiso 1 1 calc R . .
C28 C 0.56512(13) 0.57657(11) 0.07748(14) 0.0234(7) Uani 1 1 d . . .
H28 H 0.6022 0.5636 0.0762 0.028 Uiso 1 1 calc R . .
C29 C 0.56217(12) 0.60425(11) 0.13358(13) 0.0184(6) Uani 1 1 d . . .
C30 C 0.36576(15) 0.58789(15) 0.11007(17) 0.0477(10) Uani 1 1 d . . .
H30B H 0.3276 0.6017 0.1111 0.071 Uiso 1 1 calc R . .
H30C H 0.3908 0.5786 0.1552 0.071 Uiso 1 1 calc R . .
H30A H 0.3597 0.5543 0.0822 0.071 Uiso 1 1 calc R . .
C31 C 0.39572(13) 0.63338(12) 0.08151(14) 0.0258(7) Uani 1 1 d . . .
H31 H 0.4027 0.6664 0.1121 0.031 Uiso 1 1 calc R . .
C32 C 0.35364(14) 0.65226(14) 0.01425(15) 0.0401(9) Uani 1 1 d . . .
H32B H 0.3163 0.6646 0.0193 0.060 Uiso 1 1 calc R . .
H32A H 0.3462 0.6209 -0.0171 0.060 Uiso 1 1 calc R . .
H32C H 0.3714 0.6835 -0.0026 0.060 Uiso 1 1 calc R . .
C33 C 0.65000(13) 0.55980(12) 0.21873(15) 0.0318(8) Uani 1 1 d . . .
H33C H 0.6856 0.5681 0.2561 0.048 Uiso 1 1 calc R . .
H33B H 0.6610 0.5406 0.1838 0.048 Uiso 1 1 calc R . .
H33A H 0.6238 0.5356 0.2338 0.048 Uiso 1 1 calc R . .
C34 C 0.61827(12) 0.61444(11) 0.19142(13) 0.0215(7) Uani 1 1 d . . .
H34 H 0.6069 0.6328 0.2277 0.026 Uiso 1 1 calc R . .
C35 C 0.65943(13) 0.65469(13) 0.17135(15) 0.0334(8) Uani 1 1 d . . .
H35C H 0.6951 0.6610 0.2094 0.050 Uiso 1 1 calc R . .
H35B H 0.6392 0.6905 0.1570 0.050 Uiso 1 1 calc R . .
H35A H 0.6703 0.6382 0.1348 0.050 Uiso 1 1 calc R . .
C36 C 0.18885(11) 0.43081(10) 0.25714(13) 0.0167(6) Uani 1 1 d . . .
C37 C 0.23169(12) 0.41306(11) 0.31613(13) 0.0167(6) Uani 1 1 d . . .
C38 C 0.28908(12) 0.40995(11) 0.31603(14) 0.0206(7) Uani 1 1 d . . .
H38 H 0.3192 0.3979 0.3550 0.025 Uiso 1 1 calc R . .
C39 C 0.30360(12) 0.42404(11) 0.26030(13) 0.0205(7) Uani 1 1 d . . .
H39 H 0.3434 0.4211 0.2613 0.025 Uiso 1 1 calc R . .
C40 C 0.26091(12) 0.44238(11) 0.20325(13) 0.0204(6) Uani 1 1 d . . .
H40 H 0.2717 0.4524 0.1656 0.024 Uiso 1 1 calc R . .
C41 C 0.20225(12) 0.44628(11) 0.20049(13) 0.0182(6) Uani 1 1 d . . .
C42 C 0.15621(12) 0.46693(11) 0.13908(13) 0.0189(6) Uani 1 1 d . . .
C43 C 0.13186(12) 0.42988(12) 0.08564(14) 0.0252(7) Uani 1 1 d . . .
C44 C 0.09041(13) 0.45126(13) 0.02842(14) 0.0293(7) Uani 1 1 d . . .
H44 H 0.0733 0.4270 -0.0082 0.035 Uiso 1 1 calc R . .
C45 C 0.07387(13) 0.50694(13) 0.02405(14) 0.0294(7) Uani 1 1 d . . .
H45 H 0.0457 0.5207 -0.0155 0.035 Uiso 1 1 calc R . .
C46 C 0.09782(12) 0.54254(13) 0.07640(14) 0.0260(7) Uani 1 1 d . . .
H46 H 0.0859 0.5808 0.0728 0.031 Uiso 1 1 calc R . .
C47 C 0.13933(12) 0.52362(12) 0.13475(13) 0.0204(6) Uani 1 1 d . . .
C48 C 0.21532(12) 0.39854(11) 0.37619(13) 0.0193(6) Uani 1 1 d . . .
C49 C 0.21244(12) 0.44124(12) 0.42058(13) 0.0229(7) Uani 1 1 d . . .
C50 C 0.19525(14) 0.42717(12) 0.47507(14) 0.0299(7) Uani 1 1 d . . .
H50 H 0.1931 0.4555 0.5055 0.036 Uiso 1 1 calc R . .
C51 C 0.18136(13) 0.37223(13) 0.48515(15) 0.0322(8) Uani 1 1 d . . .
H51 H 0.1692 0.3632 0.5221 0.039 Uiso 1 1 calc R . .
C52 C 0.18516(13) 0.33083(13) 0.44193(14) 0.0283(7) Uani 1 1 d . . .
H52 H 0.1761 0.2932 0.4499 0.034 Uiso 1 1 calc R . .
C53 C 0.20203(12) 0.34257(11) 0.38667(13) 0.0213(7) Uani 1 1 d . . .
C54 C 0.11926(15) 0.58663(14) 0.22012(17) 0.0409(9) Uani 1 1 d . . .
H54C H 0.1374 0.6130 0.2563 0.061 Uiso 1 1 calc R . .
H54A H 0.1025 0.5549 0.2372 0.061 Uiso 1 1 calc R . .
H54B H 0.0879 0.6057 0.1853 0.061 Uiso 1 1 calc R . .
C55 C 0.16590(13) 0.56522(11) 0.19136(14) 0.0244(7) Uani 1 1 d . . .
H55 H 0.1967 0.5449 0.2274 0.029 Uiso 1 1 calc R . .
C56 C 0.19538(14) 0.61475(12) 0.17005(15) 0.0349(8) Uani 1 1 d . . .
H56C H 0.2117 0.6401 0.2078 0.052 Uiso 1 1 calc R . .
H56B H 0.1662 0.6350 0.1341 0.052 Uiso 1 1 calc R . .
H56A H 0.2272 0.6011 0.1545 0.052 Uiso 1 1 calc R . .
C57 C 0.10407(19) 0.33339(15) 0.1109(2) 0.0612(11) Uani 1 1 d . . .
H57A H 0.1158 0.2938 0.1146 0.092 Uiso 1 1 calc R . .
H57B H 0.0650 0.3374 0.0775 0.092 Uiso 1 1 calc R . .
H57C H 0.1027 0.3467 0.1539 0.092 Uiso 1 1 calc R . .
C58 C 0.14846(14) 0.36786(12) 0.09045(15) 0.0317(8) Uani 1 1 d . . .
H58 H 0.1873 0.3641 0.1264 0.038 Uiso 1 1 calc R . .
C59 C 0.15590(19) 0.34432(15) 0.02733(18) 0.0580(11) Uani 1 1 d . . .
H59A H 0.1671 0.3047 0.0340 0.087 Uiso 1 1 calc R . .
H59C H 0.1867 0.3653 0.0166 0.087 Uiso 1 1 calc R . .
H59B H 0.1186 0.3478 -0.0092 0.087 Uiso 1 1 calc R . .
C60 C 0.17785(18) 0.54102(15) 0.4043(3) 0.0823(16) Uani 1 1 d . . .
H60A H 0.1429 0.5281 0.3685 0.123 Uiso 1 1 calc R . .
H60C H 0.1884 0.5789 0.3941 0.123 Uiso 1 1 calc R . .
H60B H 0.1693 0.5417 0.4462 0.123 Uiso 1 1 calc R . .
C61 C 0.22804(14) 0.50192(12) 0.41034(15) 0.0306(8) Uani 1 1 d . . .
H61 H 0.2367 0.5035 0.3675 0.037 Uiso 1 1 calc R . .
C62 C 0.2819(2) 0.52216(19) 0.4638(3) 0.105(2) Uani 1 1 d . . .
H62A H 0.3148 0.4965 0.4676 0.157 Uiso 1 1 calc R . .
H62B H 0.2741 0.5233 0.5062 0.157 Uiso 1 1 calc R . .
H62C H 0.2921 0.5599 0.4528 0.157 Uiso 1 1 calc R . .
C63 C 0.14363(15) 0.27315(14) 0.30280(17) 0.0423(9) Uani 1 1 d . . .
H63A H 0.1466 0.2433 0.2724 0.063 Uiso 1 1 calc R . .
H63C H 0.1187 0.3035 0.2775 0.063 Uiso 1 1 calc R . .
H63B H 0.1261 0.2580 0.3349 0.063 Uiso 1 1 calc R . .
C64 C 0.20500(13) 0.29601(12) 0.33962(15) 0.0277(7) Uani 1 1 d . . .
H64 H 0.2213 0.3122 0.3060 0.033 Uiso 1 1 calc R . .
C65 C 0.24626(15) 0.24850(13) 0.37593(17) 0.0450(9) Uani 1 1 d . . .
H65A H 0.2475 0.2193 0.3440 0.068 Uiso 1 1 calc R . .
H65B H 0.2316 0.2323 0.4098 0.068 Uiso 1 1 calc R . .
H65C H 0.2860 0.2635 0.3971 0.068 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1O Mn1 C1O 178.6(13) 2_655 . ?
C1O Mn1 C1OB 88.3(9) 2_655 . ?
C1O Mn1 C1OB 91.7(9) . . ?
C1O Mn1 C1OB 91.7(9) 2_655 2_655 ?
C1O Mn1 C1OB 88.3(9) . 2_655 ?
C1OB Mn1 C1OB 179.3(14) . 2_655 ?
C1O Mn1 C2 90.7(7) 2_655 . ?
C1O Mn1 C2 90.7(7) . . ?
C1OB Mn1 C2 89.6(7) . . ?
C1OB Mn1 C2 89.6(7) 2_655 . ?
C1O Mn1 C1 89.3(7) 2_655 . ?
C1O Mn1 C1 89.3(7) . . ?
C1OB Mn1 C1 90.4(7) . . ?
C1OB Mn1 C1 90.4(7) 2_655 . ?
C2 Mn1 C1 180.000(1) . . ?
C1O Mn1 Br1 85.5(6) 2_655 . ?
C1O Mn1 Br1 94.5(6) . . ?
C1OB Mn1 Br1 2.8(8) . . ?
C1OB Mn1 Br1 177.1(7) 2_655 . ?
C2 Mn1 Br1 89.55(15) . . ?
C1 Mn1 Br1 90.45(15) . . ?
C1O Mn1 Br1 94.5(6) 2_655 2_655 ?
C1O Mn1 Br1 85.5(6) . 2_655 ?
C1OB Mn1 Br1 177.1(7) . 2_655 ?
C1OB Mn1 Br1 2.8(8) 2_655 2_655 ?
C2 Mn1 Br1 89.55(15) . 2_655 ?
C1 Mn1 Br1 90.45(15) . 2_655 ?
Br1 Mn1 Br1 179.1(3) . 2_655 ?
C1O Mn1 Br1B 178.1(7) 2_655 . ?
C1O Mn1 Br1B 2.1(7) . . ?
C1OB Mn1 Br1B 93.6(6) . . ?
C1OB Mn1 Br1B 86.4(6) 2_655 . ?
C2 Mn1 Br1B 89.66(13) . . ?
C1 Mn1 Br1B 90.34(13) . . ?
Br1 Mn1 Br1B 96.42(18) . . ?
Br1 Mn1 Br1B 83.58(18) 2_655 . ?
C1O Mn1 Br1B 2.1(7) 2_655 2_655 ?
C1O Mn1 Br1B 178.1(7) . 2_655 ?
C1OB Mn1 Br1B 86.4(6) . 2_655 ?
C1OB Mn1 Br1B 93.6(6) 2_655 2_655 ?
C2 Mn1 Br1B 89.66(13) . 2_655 ?
C1 Mn1 Br1B 90.34(13) . 2_655 ?
Br1 Mn1 Br1B 83.58(18) . 2_655 ?
Br1 Mn1 Br1B 96.42(18) 2_655 2_655 ?
Br1B Mn1 Br1B 179.3(3) . 2_655 ?
C2O Mn2 C2O 96.5(9) 2 . ?
C2O Mn2 C3 89.2(5) 2 2 ?
C2O Mn2 C3 91.2(5) . 2 ?
C2O Mn2 C3 91.2(5) 2 . ?
C2O Mn2 C3 89.2(5) . . ?
C3 Mn2 C3 179.39(17) 2 . ?
C2O Mn2 C2OB 174.5(7) 2 . ?
C2O Mn2 C2OB 87.7(7) . . ?
C3 Mn2 C2OB 87.1(6) 2 . ?
C3 Mn2 C2OB 92.4(6) . . ?
C2O Mn2 C2OB 87.7(7) 2 2 ?
C2O Mn2 C2OB 174.5(7) . 2 ?
C3 Mn2 C2OB 92.4(6) 2 2 ?
C3 Mn2 C2OB 87.1(6) . 2 ?
C2OB Mn2 C2OB 88.3(10) . 2 ?
C2O Mn2 Br2B 99.7(3) 2 . ?
C2O Mn2 Br2B 3.7(6) . . ?
C3 Mn2 Br2B 89.4(2) 2 . ?
C3 Mn2 Br2B 91.0(2) . . ?
C2OB Mn2 Br2B 84.4(5) . . ?
C2OB Mn2 Br2B 172.4(5) 2 . ?
C2O Mn2 Br2B 3.7(6) 2 2 ?
C2O Mn2 Br2B 99.7(3) . 2 ?
C3 Mn2 Br2B 91.0(2) 2 2 ?
C3 Mn2 Br2B 89.4(2) . 2 ?
C2OB Mn2 Br2B 172.4(5) . 2 ?
C2OB Mn2 Br2B 84.4(5) 2 2 ?
Br2B Mn2 Br2B 103.0(4) . 2 ?
C2O Mn2 Br2 178.8(5) 2 . ?
C2O Mn2 Br2 84.7(5) . . ?
C3 Mn2 Br2 90.54(11) 2 . ?
C3 Mn2 Br2 89.05(11) . . ?
C2OB Mn2 Br2 4.5(6) . . ?
C2OB Mn2 Br2 91.1(5) 2 . ?
Br2B Mn2 Br2 81.44(19) . . ?
Br2B Mn2 Br2 175.3(2) 2 . ?
C2O Mn2 Br2 84.7(5) 2 2 ?
C2O Mn2 Br2 178.8(5) . 2 ?
C3 Mn2 Br2 89.05(11) 2 2 ?
C3 Mn2 Br2 90.54(11) . 2 ?
C2OB Mn2 Br2 91.1(5) . 2 ?
C2OB Mn2 Br2 4.5(6) 2 2 ?
Br2B Mn2 Br2 175.3(2) . 2 ?
Br2B Mn2 Br2 81.44(19) 2 2 ?
Br2 Mn2 Br2 94.17(12) . 2 ?
O1B Br1 Mn1 167.0(5) . . ?
O2B Br2 Mn2 165.3(5) . . ?
O1 Br1B Mn1 171.3(5) . . ?
O2 Br2B Mn2 163.1(8) . . ?
Br1B O1 C1O 6.9(13) . . ?
Br2B O2 C2O 12.7(12) . . ?
Br1 O1B C1OB 9.1(13) . . ?
Br2 O2B C2OB 13.2(10) . . ?
C1 N1 C4 180.000(1) . . ?
C2 N2 C20 180.000(1) . . ?
C3 N3 C36 178.5(3) . . ?
O1 C1O Mn1 179(2) . . ?
O2 C2O Mn2 179.5(15) . . ?
O1B C1OB Mn1 176(2) . . ?
O2B C2OB Mn2 176.6(15) . . ?
N1 C1 Mn1 180.000(1) . . ?
N2 C2 Mn1 180.000(1) . . ?
N3 C3 Mn2 179.0(3) . . ?
C5 C4 C5 122.9(3) . 2_655 ?
C5 C4 N1 118.54(17) . . ?
C5 C4 N1 118.54(17) 2_655 . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 C8 122.0(2) . . ?
C4 C5 C8 120.7(2) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C6 120.7(4) 2_655 . ?
C6 C7 H7 119.7 2_655 . ?
C6 C7 H7 119.7 . . ?
C13 C8 C9 121.2(2) . . ?
C13 C8 C5 119.7(2) . . ?
C9 C8 C5 119.1(2) . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 C18 120.6(3) . . ?
C8 C9 C18 121.5(2) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 118.5(3) . . ?
C12 C13 C15 119.6(3) . . ?
C8 C13 C15 121.9(2) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 111.0(3) . . ?
C16 C15 C13 111.8(2) . . ?
C14 C15 C13 110.5(3) . . ?
C16 C15 H15 107.8 . . ?
C14 C15 H15 107.8 . . ?
C13 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C18 C17 111.5(2) . . ?
C9 C18 C19 112.3(3) . . ?
C17 C18 C19 110.4(3) . . ?
C9 C18 H18 107.5 . . ?
C17 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C18 C19 H19C 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
C21 C20 C21 123.0(3) 2_655 . ?
C21 C20 N2 118.51(17) 2_655 . ?
C21 C20 N2 118.51(17) . . ?
C22 C21 C20 117.3(3) . . ?
C22 C21 C24 121.0(2) . . ?
C20 C21 C24 121.7(2) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C22 121.0(4) 2_655 . ?
C22 C23 H23 119.5 2_655 . ?
C22 C23 H23 119.5 . . ?
C29 C24 C25 121.6(2) . . ?
C29 C24 C21 118.9(2) . . ?
C25 C24 C21 119.5(2) . . ?
C26 C25 C24 117.6(3) . . ?
C26 C25 C31 121.5(2) . . ?
C24 C25 C31 120.9(2) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 118.1(3) . . ?
C28 C29 C34 119.7(3) . . ?
C24 C29 C34 122.2(2) . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
C25 C31 C32 114.0(2) . . ?
C25 C31 C30 111.2(2) . . ?
C32 C31 C30 109.2(3) . . ?
C25 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C30 C31 H31 107.4 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C34 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
C29 C34 C33 111.9(2) . . ?
C29 C34 C35 110.7(2) . . ?
C33 C34 C35 110.7(2) . . ?
C29 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C34 C35 H35C 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35C C35 H35B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
H35C C35 H35A 109.5 . . ?
H35B C35 H35A 109.5 . . ?
C41 C36 C37 123.1(2) . . ?
C41 C36 N3 118.8(2) . . ?
C37 C36 N3 118.1(2) . . ?
C38 C37 C36 117.0(2) . . ?
C38 C37 C48 121.9(2) . . ?
C36 C37 C48 121.1(2) . . ?
C37 C38 C39 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 117.4(2) . . ?
C40 C41 C42 120.5(2) . . ?
C36 C41 C42 122.1(2) . . ?
C47 C42 C43 121.0(3) . . ?
C47 C42 C41 119.3(2) . . ?
C43 C42 C41 119.7(2) . . ?
C44 C43 C42 117.9(3) . . ?
C44 C43 C58 120.6(3) . . ?
C42 C43 C58 121.5(3) . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 121.1(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C42 118.5(3) . . ?
C46 C47 C55 119.2(3) . . ?
C42 C47 C55 122.2(2) . . ?
C53 C48 C49 121.1(3) . . ?
C53 C48 C37 119.4(2) . . ?
C49 C48 C37 119.5(2) . . ?
C50 C49 C48 118.6(3) . . ?
C50 C49 C61 120.0(2) . . ?
C48 C49 C61 121.4(2) . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 121.6(3) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C48 117.9(3) . . ?
C52 C53 C64 120.2(3) . . ?
C48 C53 C64 121.9(2) . . ?
C55 C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
H54C C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54C C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C56 C55 C54 109.5(2) . . ?
C56 C55 C47 112.5(2) . . ?
C54 C55 C47 111.2(2) . . ?
C56 C55 H55 107.9 . . ?
C54 C55 H55 107.9 . . ?
C47 C55 H55 107.9 . . ?
C55 C56 H56C 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C57 C58 C59 110.5(3) . . ?
C57 C58 C43 110.6(3) . . ?
C59 C58 C43 113.6(3) . . ?
C57 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
C43 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59C C59 H59B 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60C C60 H60B 109.5 . . ?
C60 C61 C62 109.7(3) . . ?
C60 C61 C49 112.0(3) . . ?
C62 C61 C49 112.8(3) . . ?
C60 C61 H61 107.4 . . ?
C62 C61 H61 107.4 . . ?
C49 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63C C63 H63B 109.5 . . ?
C53 C64 C63 110.9(3) . . ?
C53 C64 C65 111.6(2) . . ?
C63 C64 C65 110.6(3) . . ?
C53 C64 H64 107.9 . . ?
C63 C64 H64 107.9 . . ?
C65 C64 H64 107.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
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
Mn1 C1O 1.886(12) 2_655 ?
Mn1 C1O 1.886(12) . ?
Mn1 C1OB 1.902(14) . ?
Mn1 C1OB 1.902(14) 2_655 ?
Mn1 C2 1.911(4) . ?
Mn1 C1 1.918(4) . ?
Mn1 Br1 2.319(5) . ?
Mn1 Br1 2.319(5) 2_655 ?
Mn1 Br1B 2.352(4) . ?
Mn1 Br1B 2.352(4) 2_655 ?
Mn2 C2O 1.858(9) 2 ?
Mn2 C2O 1.858(9) . ?
Mn2 C3 1.915(3) 2 ?
Mn2 C3 1.915(3) . ?
Mn2 C2OB 1.925(13) . ?
Mn2 C2OB 1.925(13) 2 ?
Mn2 Br2B 2.330(6) . ?
Mn2 Br2B 2.330(6) 2 ?
Mn2 Br2 2.371(3) . ?
Mn2 Br2 2.371(3) 2 ?
Br1 O1B 0.739(5) . ?
Br2 O2B 0.715(4) . ?
Br1B O1 0.698(4) . ?
Br2B O2 0.704(5) . ?
O1 C1O 1.158(13) . ?
O2 C2O 1.153(10) . ?
O1B C1OB 1.144(16) . ?
O2B C2OB 1.145(13) . ?
N1 C1 1.163(4) . ?
N1 C4 1.409(5) . ?
N2 C2 1.164(4) . ?
N2 C20 1.408(4) . ?
N3 C3 1.161(3) . ?
N3 C36 1.408(3) . ?
C4 C5 1.403(3) . ?
C4 C5 1.403(3) 2_655 ?
C5 C6 1.387(4) . ?
C5 C8 1.494(4) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C6 1.385(3) 2_655 ?
C7 H7 0.9500 . ?
C8 C13 1.400(4) . ?
C8 C9 1.411(4) . ?
C9 C10 1.391(4) . ?
C9 C18 1.518(4) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C15 1.525(4) . ?
C14 C15 1.518(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.516(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.519(4) . ?
C17 H17C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.526(4) . ?
C18 H18 1.0000 . ?
C19 H19C 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19A 0.9800 . ?
C20 C21 1.398(3) 2_655 ?
C20 C21 1.398(3) . ?
C21 C22 1.388(3) . ?
C21 C24 1.498(4) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C22 1.378(3) 2_655 ?
C23 H23 0.9500 . ?
C24 C29 1.403(4) . ?
C24 C25 1.410(4) . ?
C25 C26 1.394(4) . ?
C25 C31 1.516(4) . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C34 1.520(4) . ?
C30 C31 1.532(4) . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30A 0.9800 . ?
C31 C32 1.528(4) . ?
C31 H31 1.0000 . ?
C32 H32B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.525(4) . ?
C33 H33C 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33A 0.9800 . ?
C34 C35 1.534(4) . ?
C34 H34 1.0000 . ?
C35 H35C 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35A 0.9800 . ?
C36 C41 1.396(4) . ?
C36 C37 1.405(4) . ?
C37 C38 1.379(4) . ?
C37 C48 1.496(4) . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.495(4) . ?
C42 C47 1.404(4) . ?
C42 C43 1.409(4) . ?
C43 C44 1.395(4) . ?
C43 C58 1.525(4) . ?
C44 C45 1.379(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(4) . ?
C46 H46 0.9500 . ?
C47 C55 1.531(4) . ?
C48 C53 1.406(4) . ?
C48 C49 1.406(4) . ?
C49 C50 1.394(4) . ?
C49 C61 1.527(4) . ?
C50 C51 1.385(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(4) . ?
C52 H52 0.9500 . ?
C53 C64 1.512(4) . ?
C54 C55 1.527(4) . ?
C54 H54C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 C56 1.519(4) . ?
C55 H55 1.0000 . ?
C56 H56C 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56A 0.9800 . ?
C57 C58 1.517(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.520(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59C 0.9800 . ?
C59 H59B 0.9800 . ?
C60 C61 1.494(5) . ?
C60 H60A 0.9800 . ?
C60 H60C 0.9800 . ?
C60 H60B 0.9800 . ?
C61 C62 1.498(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.526(4) . ?
C63 H63A 0.9800 . ?
C63 H63C 0.9800 . ?
C63 H63B 0.9800 . ?
C64 C65 1.537(4) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
