#------------------------------------------------------------------------------
#$Date: 2023-12-12 22:14:48 +0100 (Tue 12 de Dec de 2023) $
#$Revision: 288265 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/65/7126556.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_7126556
loop_
_publ_author_name
'Salsi, Federico'
'Neville, Michael'
'Drance, Myles'
'Hagenbach, Adelheid'
'Chan, Chinglin'
'Figueroa, Joshua S.'
'Abram, Ulrich'
_publ_section_title
;
 A closed-shell monomeric rhenium(1-) anion provided by m-terphenyl
 isocyanide ligation.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7009
_journal_page_last               7012
_journal_paper_doi               10.1039/d0cc03043k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C65 H74 Br N2 O3 Re'
_chemical_formula_sum            'C65 H74 Br N2 O3 Re'
_chemical_formula_weight         1197.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   fmap
_audit_creation_date             2020-03-22
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-22 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.410(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0967(19)
_cell_length_b                   24.0107(19)
_cell_length_c                   21.223(3)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.68
_cell_volume                     11651(2)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            148297
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.119
_diffrn_reflns_theta_min         2.113
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+47.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10384
_reflns_number_total             12809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03043k2.cif
_cod_data_source_block           uarecobrdipp
_cod_depositor_comments
'Adding full bibliography for 7126554--7126556.cif.'
_cod_original_cell_volume        11650.9(19)
_cod_database_code               7126556
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br2) = Uanis(Br2A)
Uanis(C20A) = Uanis(C20)
3. Others
 Fixed Sof: Br2A(0.25) Br1A(0.25) Br1(0.25) Br2(0.25) O10(0.75) O20(0.75)
 O10A(0.75) O20A(0.75) C10A(0.75) C20A(0.75) C20(0.75) C10(0.75)
4.a Ternary CH refined with riding coordinates:
 C34(H34), C64(H64), C55(H55), C17(H17), C67(H67), C52(H52), C37(H37), C21(H21)
4.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C44(H44), C6(H6), C32(H32), C30(H30), C50(H50), C42(H42), C27(H27),
 C43(H43), C48(H48), C31(H31), C7(H7), C60(H60), C62(H62), C49(H49), C13(H13),
 C14(H14), C15(H15), C61(H61)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C23(H23A,H23B,H23C), C57(H57A,H57B,H57C), C66(H66A,H66B,H66C), C56(H56A,
 H56B,H56C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C69(H69A,H69B,H69C),
 C53(H53A,H53B,H53C), C68(H68A,H68B,H68C), C65(H65A,H65B,H65C), C18(H18A,H18B,
 H18C), C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Re2 Re 1.000000 0.56454(2) 0.750000 0.01991(4) Uani 1 2 d S T P . .
Re1 Re 0.500000 0.56162(2) 0.750000 0.02078(4) Uani 1 2 d S T P . .
Br2A Br 0.97638(17) 0.49643(15) 0.65913(15) 0.0224(3) Uani 0.25 1 d . . . A 1
Br1A Br 0.53938(17) 0.56189(18) 0.65712(14) 0.0170(5) Uani 0.25 1 d . . . B 1
Br1 Br 0.40536(12) 0.56084(16) 0.65752(13) 0.0215(5) Uani 0.25 1 d . . . B 2
Br2 Br 1.02333(8) 0.62962(8) 0.84721(9) 0.0224(3) Uani 0.25 1 d . . . A 2
N2 N 0.500000 0.42807(12) 0.750000 0.0155(6) Uani 1 2 d S T P . .
N3 N 0.86562(9) 0.56592(9) 0.74435(10) 0.0157(4) Uani 1 1 d . . . . .
N1 N 0.500000 0.69525(12) 0.750000 0.0174(6) Uani 1 2 d S T P . .
C3 C 0.91425(11) 0.56515(11) 0.74643(12) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.500000 0.64748(15) 0.750000 0.0175(7) Uani 1 2 d S T P B .
C24 C 0.500000 0.36956(14) 0.750000 0.0145(7) Uani 1 2 d S T P B .
C28 C 0.50712(11) 0.37351(10) 0.63401(12) 0.0158(5) Uani 1 1 d . . . . .
C58 C 0.78107(11) 0.60085(11) 0.62453(13) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.500000 0.47627(15) 0.750000 0.0162(7) Uani 1 2 d S T P B .
C11 C 0.56042(12) 0.74968(10) 0.87103(13) 0.0184(5) Uani 1 1 d . . . . .
C25 C 0.50331(11) 0.34195(11) 0.69335(12) 0.0157(5) Uani 1 1 d . . . . .
C45 C 0.76459(11) 0.58602(10) 0.68461(13) 0.0158(5) Uani 1 1 d . . . . .
C26 C 0.50323(12) 0.28396(11) 0.69418(13) 0.0197(5) Uani 1 1 d . . . . .
H26 H 0.505383 0.263890 0.656449 0.024 Uiso 1 1 calc R . . . .
C46 C 0.84068(11) 0.53183(11) 0.86143(13) 0.0178(5) Uani 1 1 d . . . . .
C40 C 0.80727(10) 0.56824(10) 0.74350(13) 0.0152(5) Uani 1 1 d . . . . .
C12 C 0.61889(12) 0.73345(11) 0.88354(14) 0.0218(6) Uani 1 1 d . . . . .
C59 C 0.79551(11) 0.65635(11) 0.61476(14) 0.0200(5) Uani 1 1 d . . . . .
C44 C 0.70709(11) 0.58892(11) 0.68544(13) 0.0182(5) Uani 1 1 d . . . . .
H44 H 0.677039 0.601009 0.646944 0.022 Uiso 1 1 calc R . . . .
C6 C 0.52924(12) 0.83966(11) 0.80798(14) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.549054 0.859879 0.847102 0.025 Uiso 1 1 calc R . . . .
C32 C 0.56488(12) 0.42200(11) 0.57719(14) 0.0214(6) Uani 1 1 d . . . . .
H32 H 0.601524 0.435641 0.575928 0.026 Uiso 1 1 calc R . . . .
C4 C 0.500000 0.75393(14) 0.750000 0.0163(7) Uani 1 2 d S T P B .
C51 C 0.85822(11) 0.47568(11) 0.86488(13) 0.0185(5) Uani 1 1 d . . . . .
C30 C 0.46118(13) 0.41210(11) 0.52515(14) 0.0233(6) Uani 1 1 d . . . . .
H30 H 0.427317 0.419056 0.488290 0.028 Uiso 1 1 calc R . . . .
C63 C 0.78312(12) 0.55856(12) 0.57897(13) 0.0218(5) Uani 1 1 d . . . . .
C47 C 0.86529(12) 0.56903(12) 0.91440(13) 0.0224(6) Uani 1 1 d . . . . .
C50 C 0.90082(12) 0.45728(13) 0.92285(14) 0.0244(6) Uani 1 1 d . . . . .
H50 H 0.913509 0.419625 0.926055 0.029 Uiso 1 1 calc R . . . .
C42 C 0.73589(11) 0.55588(11) 0.79856(13) 0.0191(5) Uani 1 1 d . . . . .
H42 H 0.725406 0.545542 0.836510 0.023 Uiso 1 1 calc R . . . .
C33 C 0.56176(12) 0.39291(10) 0.63319(13) 0.0180(5) Uani 1 1 d . . . . .
C27 C 0.500000 0.25509(15) 0.750000 0.0207(8) Uani 1 2 d S T P . .
H27 H 0.499998 0.215528 0.750000 0.025 Uiso 1 2 calc RS T P . .
C41 C 0.79437(11) 0.55229(10) 0.80050(12) 0.0156(5) Uani 1 1 d . . . . .
C16 C 0.52931(13) 0.73529(12) 0.91519(14) 0.0241(6) Uani 1 1 d . . . . .
C43 C 0.69326(11) 0.57425(11) 0.74217(14) 0.0194(5) Uani 1 1 d . . . . .
H43 H 0.653895 0.576928 0.742074 0.023 Uiso 1 1 calc R . . . .
C48 C 0.90743(13) 0.54820(13) 0.97111(14) 0.0283(7) Uani 1 1 d . . . . .
H48 H 0.924566 0.572436 1.007436 0.034 Uiso 1 1 calc R . . . .
C34 C 0.39620(12) 0.36345(13) 0.58220(14) 0.0255(6) Uani 1 1 d . . . . .
H34 H 0.403170 0.331045 0.613337 0.031 Uiso 1 1 calc R . . . .
C31 C 0.51509(13) 0.43106(11) 0.52369(13) 0.0243(6) Uani 1 1 d . . . . .
H31 H 0.517875 0.450394 0.485752 0.029 Uiso 1 1 calc R . . . .
C29 C 0.45577(12) 0.38294(11) 0.57985(13) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.500000 0.86840(16) 0.750000 0.0229(8) Uani 1 2 d S T P . .
H7 H 0.500001 0.907967 0.750000 0.027 Uiso 1 2 calc RS T P . .
C5 C 0.52980(12) 0.78169(10) 0.80937(13) 0.0178(5) Uani 1 1 d . . . . .
C60 C 0.81257(13) 0.66850(13) 0.55922(14) 0.0260(6) Uani 1 1 d . . . . .
H60 H 0.822351 0.705709 0.551740 0.031 Uiso 1 1 calc R . . . .
C62 C 0.80055(13) 0.57310(13) 0.52440(14) 0.0288(6) Uani 1 1 d . . . . .
H62 H 0.802184 0.545248 0.493235 0.035 Uiso 1 1 calc R . . . .
C35 C 0.35522(14) 0.34379(16) 0.51560(17) 0.0385(8) Uani 1 1 d . . . . .
H35A H 0.345749 0.375130 0.484434 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.319186 0.329227 0.521494 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.374319 0.314353 0.497959 0.058 Uiso 1 1 calc GR . . . .
C64 C 0.79368(13) 0.70242(12) 0.66307(15) 0.0270(6) Uani 1 1 d . . . . .
H64 H 0.777916 0.686255 0.697379 0.032 Uiso 1 1 calc R . . . .
C49 C 0.92458(13) 0.49307(14) 0.97529(14) 0.0281(6) Uani 1 1 d . . . . .
H49 H 0.952902 0.479718 1.014511 0.034 Uiso 1 1 calc R . . . .
C55 C 0.83266(12) 0.43461(12) 0.80835(13) 0.0218(5) Uani 1 1 d . . . . .
H55 H 0.802419 0.454614 0.772084 0.026 Uiso 1 1 calc R . . . .
C13 C 0.64535(13) 0.70105(12) 0.93964(15) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.684795 0.689447 0.948722 0.034 Uiso 1 1 calc R . . . .
C14 C 0.61473(15) 0.68566(14) 0.98217(15) 0.0336(7) Uani 1 1 d . . . . .
H14 H 0.633118 0.663193 1.019829 0.040 Uiso 1 1 calc R . . . .
C17 C 0.65385(13) 0.75014(12) 0.83819(16) 0.0266(6) Uani 1 1 d . . . . .
H17 H 0.627272 0.771915 0.800486 0.032 Uiso 1 1 calc R . . . .
C15 C 0.55755(14) 0.70279(13) 0.97015(16) 0.0311(7) Uani 1 1 d . . . . .
H15 H 0.537204 0.692171 0.999990 0.037 Uiso 1 1 calc R . . . .
C61 C 0.81544(14) 0.62720(14) 0.51490(15) 0.0303(7) Uani 1 1 d . . . . .
H61 H 0.827731 0.636137 0.477766 0.036 Uiso 1 1 calc R . . . .
C67 C 0.76782(14) 0.49824(12) 0.58881(15) 0.0294(7) Uani 1 1 d . . . . .
H67 H 0.755667 0.496982 0.629696 0.035 Uiso 1 1 calc R . . . .
C52 C 0.84795(14) 0.63032(13) 0.90969(15) 0.0300(7) Uani 1 1 d . . . . .
H52 H 0.809943 0.633723 0.873072 0.036 Uiso 1 1 calc R . . . .
C37 C 0.61762(11) 0.38312(11) 0.69083(13) 0.0196(5) Uani 1 1 d . . . . .
H37 H 0.606408 0.364480 0.727169 0.024 Uiso 1 1 calc R . . . .
C21 C 0.46597(14) 0.75315(13) 0.90227(16) 0.0314(7) Uani 1 1 d . . . . .
H21 H 0.456523 0.781518 0.865923 0.038 Uiso 1 1 calc R . . . .
C36 C 0.36632(15) 0.40879(17) 0.61043(18) 0.0442(9) Uani 1 1 d . . . . .
H36A H 0.391086 0.418488 0.655365 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.328477 0.395094 0.612029 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.360237 0.441863 0.581997 0.066 Uiso 1 1 calc GR . . . .
C39 C 0.64837(12) 0.43777(13) 0.71859(15) 0.0276(6) Uani 1 1 d . . . . .
H39A H 0.659535 0.457221 0.683824 0.041 Uiso 1 1 calc GR . . . .
H39B H 0.683468 0.429763 0.756093 0.041 Uiso 1 1 calc GR . . . .
H39C H 0.621810 0.461308 0.733644 0.041 Uiso 1 1 calc GR . . . .
C38 C 0.65921(13) 0.34406(13) 0.67059(15) 0.0302(7) Uani 1 1 d . . . . .
H38A H 0.638328 0.309955 0.651373 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.692317 0.334625 0.709773 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.673624 0.362576 0.637646 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.42435(15) 0.70390(16) 0.87802(17) 0.0398(8) Uani 1 1 d . . . . .
H23A H 0.430069 0.688129 0.837930 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.383841 0.716680 0.867856 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.432477 0.675346 0.912752 0.060 Uiso 1 1 calc GR . . . .
C57 C 0.87946(14) 0.41297(13) 0.78005(17) 0.0334(7) Uani 1 1 d . . . . .
H57A H 0.897150 0.444362 0.763863 0.050 Uiso 1 1 calc GR . . . .
H57B H 0.861576 0.387382 0.743254 0.050 Uiso 1 1 calc GR . . . .
H57C H 0.909695 0.393271 0.814861 0.050 Uiso 1 1 calc GR . . . .
C66 C 0.85533(15) 0.72457(14) 0.69867(18) 0.0386(8) Uani 1 1 d . . . . .
H66A H 0.880431 0.693849 0.721561 0.058 Uiso 1 1 calc GR . . . .
H66B H 0.853393 0.752920 0.731132 0.058 Uiso 1 1 calc GR . . . .
H66C H 0.871575 0.741105 0.666073 0.058 Uiso 1 1 calc GR . . . .
C56 C 0.80300(14) 0.38516(13) 0.83035(16) 0.0321(7) Uani 1 1 d . . . . .
H56A H 0.832204 0.364042 0.864724 0.048 Uiso 1 1 calc GR . . . .
H56B H 0.785124 0.360935 0.792155 0.048 Uiso 1 1 calc GR . . . .
H56C H 0.772710 0.398894 0.848224 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.45591(17) 0.78034(16) 0.9631(2) 0.0486(10) Uani 1 1 d . . . . .
H22A H 0.465375 0.753630 0.999882 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.414859 0.791593 0.952109 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.481078 0.813186 0.976188 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.67519(16) 0.69968(14) 0.80879(18) 0.0397(8) Uani 1 1 d . . . . .
H19A H 0.700629 0.676936 0.844732 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.697125 0.712220 0.779615 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.641528 0.677442 0.783143 0.060 Uiso 1 1 calc GR . . . .
C69 C 0.82012(19) 0.46041(16) 0.6005(2) 0.0593(12) Uani 1 1 d . . . . .
H69A H 0.831732 0.458840 0.560262 0.089 Uiso 1 1 calc GR . . . .
H69B H 0.809944 0.422926 0.611475 0.089 Uiso 1 1 calc GR . . . .
H69C H 0.852642 0.474901 0.637389 0.089 Uiso 1 1 calc GR . . . .
C53 C 0.8383(2) 0.65316(17) 0.9722(2) 0.0593(12) Uani 1 1 d . . . . .
H53A H 0.808836 0.630620 0.983304 0.089 Uiso 1 1 calc GR . . . .
H53B H 0.824825 0.691813 0.964615 0.089 Uiso 1 1 calc GR . . . .
H53C H 0.875192 0.651771 1.008938 0.089 Uiso 1 1 calc GR . . . .
C68 C 0.7168(2) 0.47653(19) 0.5316(2) 0.0731(15) Uani 1 1 d . . . . .
H68A H 0.682023 0.499287 0.527436 0.110 Uiso 1 1 calc GR . . . .
H68B H 0.708746 0.437752 0.540274 0.110 Uiso 1 1 calc GR . . . .
H68C H 0.726640 0.478561 0.490275 0.110 Uiso 1 1 calc GR . . . .
C65 C 0.75310(16) 0.74994(15) 0.62839(19) 0.0426(9) Uani 1 1 d . . . . .
H65A H 0.768416 0.767361 0.595525 0.064 Uiso 1 1 calc GR . . . .
H65B H 0.751016 0.777743 0.661373 0.064 Uiso 1 1 calc GR . . . .
H65C H 0.713906 0.735116 0.606091 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.70478(17) 0.78817(16) 0.8747(2) 0.0489(10) Uani 1 1 d . . . . .
H18A H 0.689743 0.820746 0.891915 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.725248 0.800394 0.843878 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.731978 0.767750 0.911632 0.073 Uiso 1 1 calc GR . . . .
C54 C 0.8927(2) 0.66602(17) 0.8903(2) 0.0612(12) Uani 1 1 d . . . . .
H54A H 0.930524 0.664023 0.925354 0.092 Uiso 1 1 calc GR . . . .
H54B H 0.879235 0.704776 0.884440 0.092 Uiso 1 1 calc GR . . . .
H54C H 0.896802 0.652112 0.848574 0.092 Uiso 1 1 calc GR . . . .
O10 O 0.55739(15) 0.55805(14) 0.63610(17) 0.0258(7) Uani 0.75 1 d . . . B 2
O20 O 0.97600(15) 0.47528(16) 0.63980(18) 0.0317(9) Uani 0.75 1 d . . . A 2
O10A O 0.37754(16) 0.56254(19) 0.6372(2) 0.0296(9) Uani 0.75 1 d . . . B 1
O20A O 1.03205(14) 0.65356(14) 0.86765(16) 0.0291(7) Uani 0.75 1 d . . . A 1
C10A C 0.4219(5) 0.5614(6) 0.6783(5) 0.030(2) Uani 0.75 1 d . . . B 1
C20A C 1.0200(3) 0.6209(3) 0.8210(3) 0.0238(13) Uani 0.75 1 d . . . A 1
C20 C 0.9811(5) 0.5026(5) 0.6717(5) 0.0238(13) Uani 0.75 1 d . . . A 2
C10 C 0.5384(6) 0.5588(6) 0.6763(4) 0.020(2) Uani 0.75 1 d . . . B 2
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'
Br Br -0.2901 2.4595 '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'
Re Re -1.0185 7.2310 '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
Br2A Re2 Br2A 96.44(18) 2_756 . ?
Br2A Re2 Br2 176.62(8) 2_756 2_756 ?
Br2A Re2 Br2 80.36(11) . 2_756 ?
C3 Re2 Br2A 90.85(12) 2_756 . ?
C3 Re2 Br2A 89.70(12) 2_756 2_756 ?
C3 Re2 Br2A 89.70(12) . . ?
C3 Re2 Br2A 90.85(12) . 2_756 ?
C3 Re2 Br2 90.21(8) . 2_756 ?
C3 Re2 Br2 89.27(8) 2_756 2_756 ?
C3 Re2 Br2 90.22(8) 2_756 . ?
C3 Re2 Br2 89.27(8) . . ?
C3 Re2 C3 179.18(15) 2_756 . ?
C3 Re2 C20 89.9(3) 2_756 . ?
C3 Re2 C20 90.6(3) 2_756 2_756 ?
C3 Re2 C20 89.9(3) . 2_756 ?
C3 Re2 C20 90.6(3) . . ?
C20A Re2 Br2A 85.23(14) . 2_756 ?
C20A Re2 Br2A 178.0(2) 2_756 2_756 ?
C20A Re2 Br2A 85.23(14) 2_756 . ?
C20A Re2 Br2A 178.0(2) . . ?
C20A Re2 Br2 97.95(15) . 2_756 ?
C20A Re2 Br2 5.31(18) 2_756 2_756 ?
C20A Re2 C3 91.33(18) 2_756 2_756 ?
C20A Re2 C3 91.33(18) . . ?
C20A Re2 C3 88.11(18) . 2_756 ?
C20A Re2 C3 88.10(18) 2_756 . ?
C20A Re2 C20A 93.1(3) 2_756 . ?
C20A Re2 C20 178.0(3) 2_756 2_756 ?
C20A Re2 C20 86.8(4) . 2_756 ?
C20 Re2 Br2 175.3(3) . . ?
C20 Re2 Br2 81.9(3) 2_756 . ?
C20 Re2 C20 93.4(7) 2_756 . ?
Br1A Re1 Br1A 179.7(2) . 2_656 ?
Br1A Re1 Br1 98.24(11) . 2_656 ?
Br1A Re1 Br1 81.77(11) 2_656 2_656 ?
C1 Re1 Br1A 89.85(10) . 2_656 ?
C1 Re1 Br1A 89.85(10) . . ?
C1 Re1 Br1 90.43(9) . . ?
C1 Re1 Br1 90.43(9) . 2_656 ?
C2 Re1 Br1A 90.15(10) . 2_656 ?
C2 Re1 Br1A 90.15(10) . . ?
C2 Re1 Br1 89.57(9) . 2_656 ?
C2 Re1 Br1 89.57(9) . . ?
C2 Re1 C1 180.0 . . ?
C2 Re1 C10 88.1(4) . 2_656 ?
C2 Re1 C10 88.1(4) . . ?
C10A Re1 Br1A 95.8(4) . 2_656 ?
C10A Re1 Br1A 84.2(4) 2_656 2_656 ?
C10A Re1 Br1A 95.8(4) 2_656 . ?
C10A Re1 Br1A 84.2(4) . . ?
C10A Re1 Br1 2.5(4) 2_656 2_656 ?
C10A Re1 Br1 177.5(4) . 2_656 ?
C10A Re1 C1 90.1(4) 2_656 . ?
C10A Re1 C1 90.1(4) . . ?
C10A Re1 C2 89.9(4) 2_656 . ?
C10A Re1 C2 89.9(4) . . ?
C10A Re1 C10A 179.7(9) 2_656 . ?
C10A Re1 C10 92.1(5) . 2_656 ?
C10A Re1 C10 87.9(5) 2_656 2_656 ?
C10 Re1 Br1 85.4(4) . . ?
C10 Re1 Br1 94.5(4) 2_656 . ?
C10 Re1 C1 91.9(4) . . ?
C10 Re1 C1 91.9(4) 2_656 . ?
C10 Re1 C10 176.3(8) 2_656 . ?
C2 N2 C24 180.0 . . ?
C3 N3 C40 178.1(3) . . ?
C1 N1 C4 180.0 . . ?
N3 C3 Re2 179.5(2) . . ?
N1 C1 Re1 180.0 . . ?
C25 C24 N2 118.32(16) . . ?
C25 C24 N2 118.33(16) 2_656 . ?
C25 C24 C25 123.3(3) 2_656 . ?
C33 C28 C25 119.1(2) . . ?
C33 C28 C29 121.3(2) . . ?
C29 C28 C25 119.6(2) . . ?
C59 C58 C45 119.7(2) . . ?
C59 C58 C63 121.0(2) . . ?
C63 C58 C45 119.3(2) . . ?
N2 C2 Re1 180.0 . . ?
C12 C11 C16 121.1(3) . . ?
C12 C11 C5 119.7(2) . . ?
C16 C11 C5 119.1(2) . . ?
C24 C25 C28 121.3(2) . . ?
C26 C25 C24 117.6(3) . . ?
C26 C25 C28 121.2(2) . . ?
C40 C45 C58 120.8(2) . . ?
C44 C45 C58 122.2(2) . . ?
C44 C45 C40 117.0(2) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C51 C46 C47 121.4(2) . . ?
C51 C46 C41 119.2(2) . . ?
C47 C46 C41 119.4(2) . . ?
N3 C40 C45 118.1(2) . . ?
C41 C40 N3 118.4(2) . . ?
C41 C40 C45 123.5(2) . . ?
C11 C12 C17 122.1(2) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C17 119.5(3) . . ?
C58 C59 C64 121.9(2) . . ?
C60 C59 C58 118.3(3) . . ?
C60 C59 C64 119.8(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
C5 C4 N1 118.30(16) . . ?
C5 C4 N1 118.30(16) 2_656 . ?
C5 C4 C5 123.4(3) . 2_656 ?
C46 C51 C55 122.6(2) . . ?
C50 C51 C46 118.2(3) . . ?
C50 C51 C55 119.3(2) . . ?
C31 C30 H30 119.4 . . ?
C31 C30 C29 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C58 C63 C67 121.8(2) . . ?
C62 C63 C58 118.2(3) . . ?
C62 C63 C67 120.0(3) . . ?
C46 C47 C52 121.4(2) . . ?
C48 C47 C46 117.8(3) . . ?
C48 C47 C52 120.7(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 120.9(3) . . ?
C49 C50 H50 119.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.8(2) . . ?
C28 C33 C37 122.3(2) . . ?
C32 C33 C28 118.6(2) . . ?
C32 C33 C37 119.2(2) . . ?
C26 C27 C26 120.4(3) 2_656 . ?
C26 C27 H27 119.8 . . ?
C26 C27 H27 119.8 2_656 . ?
C40 C41 C46 122.0(2) . . ?
C40 C41 C42 117.1(2) . . ?
C42 C41 C46 120.9(2) . . ?
C11 C16 C21 121.5(3) . . ?
C15 C16 C11 118.1(3) . . ?
C15 C16 C21 120.4(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.4 . . ?
C29 C34 H34 107.3 . . ?
C29 C34 C36 111.0(3) . . ?
C35 C34 H34 107.3 . . ?
C35 C34 C29 114.0(2) . . ?
C35 C34 C36 109.7(3) . . ?
C36 C34 H34 107.3 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C28 C29 C34 121.0(2) . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 C34 121.1(2) . . ?
C6 C7 C6 120.6(4) . 2_656 ?
C6 C7 H7 119.7 . . ?
C6 C7 H7 119.7 2_656 . ?
C6 C5 C11 122.1(2) . . ?
C6 C5 C4 117.1(3) . . ?
C4 C5 C11 120.8(2) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 H60 119.5 . . ?
C63 C62 H62 119.4 . . ?
C61 C62 C63 121.2(3) . . ?
C61 C62 H62 119.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C59 C64 H64 107.9 . . ?
C59 C64 C66 110.8(2) . . ?
C59 C64 C65 111.6(3) . . ?
C66 C64 H64 107.9 . . ?
C65 C64 H64 107.9 . . ?
C65 C64 C66 110.5(3) . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C55 H55 108.1 . . ?
C51 C55 C57 111.4(2) . . ?
C51 C55 C56 111.9(2) . . ?
C57 C55 H55 108.1 . . ?
C57 C55 C56 109.3(3) . . ?
C56 C55 H55 108.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C12 C17 H17 107.6 . . ?
C12 C17 C19 112.1(3) . . ?
C12 C17 C18 110.7(3) . . ?
C19 C17 H17 107.6 . . ?
C19 C17 C18 111.2(3) . . ?
C18 C17 H17 107.6 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.3(3) . . ?
C62 C61 H61 119.8 . . ?
C63 C67 H67 107.3 . . ?
C69 C67 C63 111.6(3) . . ?
C69 C67 H67 107.3 . . ?
C69 C67 C68 110.3(3) . . ?
C68 C67 C63 112.7(3) . . ?
C68 C67 H67 107.3 . . ?
C47 C52 H52 107.1 . . ?
C47 C52 C54 110.9(3) . . ?
C53 C52 C47 113.9(3) . . ?
C53 C52 H52 107.1 . . ?
C53 C52 C54 110.3(3) . . ?
C54 C52 H52 107.1 . . ?
C33 C37 H37 107.6 . . ?
C33 C37 C39 112.0(2) . . ?
C33 C37 C38 111.1(2) . . ?
C39 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C38 C37 C39 110.7(2) . . ?
C16 C21 H21 107.5 . . ?
C16 C21 C23 110.8(3) . . ?
C16 C21 C22 112.6(3) . . ?
C23 C21 H21 107.5 . . ?
C23 C21 C22 110.6(3) . . ?
C22 C21 H21 107.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10A C10A Re1 178.4(14) . . ?
O20A C20A Re2 176.2(5) . . ?
O20 C20 Re2 175.5(12) . . ?
O10 C10 Re1 178.0(11) . . ?
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
Re2 Br2A 2.454(3) 2_756 ?
Re2 Br2A 2.454(3) . ?
Re2 Br2 2.507(2) 2_756 ?
Re2 Br2 2.506(2) . ?
Re2 C3 2.044(2) . ?
Re2 C3 2.044(2) 2_756 ?
Re2 C20A 1.970(6) 2_756 ?
Re2 C20A 1.970(6) . ?
Re2 C20 2.169(10) 2_756 ?
Re2 C20 2.169(10) . ?
Re1 Br1A 2.443(3) . ?
Re1 Br1A 2.443(3) 2_656 ?
Re1 Br1 2.495(2) 2_656 ?
Re1 Br1 2.495(2) . ?
Re1 C1 2.061(4) . ?
Re1 C2 2.050(4) . ?
Re1 C10A 2.012(8) . ?
Re1 C10A 2.012(8) 2_656 ?
Re1 C10 2.054(10) . ?
Re1 C10 2.054(10) 2_656 ?
N2 C24 1.405(4) . ?
N2 C2 1.157(5) . ?
N3 C3 1.159(3) . ?
N3 C40 1.402(3) . ?
N1 C1 1.147(5) . ?
N1 C4 1.409(4) . ?
C24 C25 1.397(3) . ?
C24 C25 1.397(3) 2_656 ?
C28 C25 1.497(4) . ?
C28 C33 1.402(4) . ?
C28 C29 1.416(4) . ?
C58 C45 1.493(4) . ?
C58 C59 1.409(4) . ?
C58 C63 1.414(4) . ?
C11 C12 1.404(4) . ?
C11 C16 1.415(4) . ?
C11 C5 1.496(4) . ?
C25 C26 1.392(3) . ?
C45 C40 1.411(3) . ?
C45 C44 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C46 C51 1.408(4) . ?
C46 C47 1.412(4) . ?
C46 C41 1.499(3) . ?
C40 C41 1.394(3) . ?
C12 C13 1.396(4) . ?
C12 C17 1.519(4) . ?
C59 C60 1.396(4) . ?
C59 C64 1.518(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.392(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C6 C5 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(4) . ?
C32 C31 1.384(4) . ?
C4 C5 1.406(3) 2_656 ?
C4 C5 1.406(3) . ?
C51 C50 1.402(4) . ?
C51 C55 1.525(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C30 C29 1.397(4) . ?
C63 C62 1.395(4) . ?
C63 C67 1.525(4) . ?
C47 C48 1.399(4) . ?
C47 C52 1.524(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.399(3) . ?
C42 C43 1.381(4) . ?
C33 C37 1.524(4) . ?
C27 H27 0.9500 . ?
C16 C15 1.390(4) . ?
C16 C21 1.524(4) . ?
C43 H43 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.381(4) . ?
C34 H34 1.0000 . ?
C34 C29 1.526(4) . ?
C34 C35 1.521(4) . ?
C34 C36 1.528(4) . ?
C31 H31 0.9500 . ?
C7 H7 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.383(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.379(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C66 1.534(4) . ?
C64 C65 1.531(4) . ?
C49 H49 0.9500 . ?
C55 H55 1.0000 . ?
C55 C57 1.526(4) . ?
C55 C56 1.533(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C17 H17 1.0000 . ?
C17 C19 1.525(4) . ?
C17 C18 1.530(5) . ?
C15 H15 0.9500 . ?
C61 H61 0.9500 . ?
C67 H67 1.0000 . ?
C67 C69 1.509(5) . ?
C67 C68 1.522(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.519(5) . ?
C52 C54 1.531(5) . ?
C37 H37 1.0000 . ?
C37 C39 1.530(4) . ?
C37 C38 1.530(4) . ?
C21 H21 1.0000 . ?
C21 C23 1.531(5) . ?
C21 C22 1.533(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O10 C10 1.089(10) . ?
O20 C20 0.922(11) . ?
O10A C10A 1.147(8) . ?
O20A C20A 1.223(6) . ?
