#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004634.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_7004634
loop_
_publ_author_name
'Wu, Jing-Yun'
'Chang, Che-Hao'
'Thanasekaran, P.'
'Tsai, Chen-Chuan'
'Tseng, Tien-Wen'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Unusual face-to-face π--π stacking interactions within an
 indigo-pillared M3(tpt)-based triangular metalloprism
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6110
_journal_page_last               6112
_journal_paper_doi               10.1039/b809489f
_journal_year                    2008
_chemical_formula_moiety         'C118.50 H72 N18 O26 Re6'
_chemical_formula_sum            'C118.5 H72 N18 O26 Re6'
_chemical_formula_weight         3281.14
_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                116.0940(10)
_cell_angle_beta                 109.6290(10)
_cell_angle_gamma                97.0930(10)
_cell_formula_units_Z            2
_cell_length_a                   17.2626(6)
_cell_length_b                   20.1493(7)
_cell_length_c                   20.6851(7)
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.29
_cell_volume                     5764.7(4)
_computing_cell_refinement       'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD 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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    6.356
_exptl_absorpt_correction_T_max  0.3629
_exptl_absorpt_correction_T_min  0.2145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2002'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             3134
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.122
_refine_diff_density_min         -3.451
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         20322
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+106.7166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                13989
_reflns_number_total             20322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809489f.txt
_cod_data_source_block           ic13178new
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        5764.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C118.50 H72 N18 O26 Re6'
_cod_database_code               7004634
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.60253(5) 0.39524(4) 0.07618(5) 0.0724(2) Uani 1 1 d D . .
Re2 Re 0.99435(5) 0.46220(4) 0.10859(6) 0.0822(3) Uani 1 1 d D . .
Re3 Re 0.32941(6) -0.33961(5) -0.41822(5) 0.0806(3) Uani 1 1 d D . .
Re4 Re 0.71095(6) -0.30277(4) -0.39651(5) 0.0763(2) Uani 1 1 d . . .
Re5 Re 0.72545(5) -0.06258(4) 0.37924(4) 0.0636(2) Uani 1 1 d . . .
Re6 Re 1.03777(5) -0.09540(4) 0.27711(5) 0.0616(2) Uani 1 1 d . . .
N1 N 0.6851(10) 0.4018(7) 0.0165(9) 0.071(4) Uani 1 1 d . . .
N2 N 0.9202(10) 0.4869(7) 0.1747(8) 0.081(4) Uani 1 1 d DU . .
N3 N 0.4145(10) -0.3073(8) -0.4644(8) 0.068(4) Uani 1 1 d . . .
N4 N 0.6034(10) -0.3755(7) -0.4042(8) 0.071(4) Uani 1 1 d . . .
N5 N 0.8582(10) -0.0078(7) 0.4107(8) 0.064(4) Uani 1 1 d . . .
N6 N 0.9261(9) -0.1576(7) 0.2739(8) 0.059(3) Uani 1 1 d . . .
N7 N 0.6406(9) 0.2911(7) 0.0661(9) 0.060(4) Uani 1 1 d . . .
N8 N 0.4346(10) -0.2487(8) -0.2953(8) 0.071(4) Uani 1 1 d . . .
N9 N 0.7003(9) -0.0504(7) 0.2739(8) 0.062(4) Uani 1 1 d . . .
N10 N 0.5888(8) 0.0079(7) -0.0462(8) 0.054(3) Uani 1 1 d . . .
N11 N 0.5911(8) -0.0796(7) 0.0018(8) 0.053(3) Uani 1 1 d . . .
N12 N 0.6510(8) 0.0565(7) 0.0938(8) 0.054(3) Uani 1 1 d . . .
N13 N 0.9343(9) 0.3408(7) 0.0761(8) 0.059(3) Uani 1 1 d . . .
N14 N 0.6941(9) -0.2099(7) -0.2986(8) 0.067(4) Uani 1 1 d . . .
N15 N 0.9470(9) -0.0463(7) 0.2230(7) 0.052(3) Uani 1 1 d . . .
N16 N 0.7868(8) 0.0540(7) -0.0570(7) 0.050(3) Uani 1 1 d . . .
N17 N 0.7785(8) -0.0356(7) -0.0134(7) 0.050(3) Uani 1 1 d . . .
N18 N 0.8530(8) 0.0989(7) 0.0808(7) 0.052(3) Uani 1 1 d . . .
O1 O 0.5077(13) 0.3825(11) 0.1711(14) 0.143(7) Uani 1 1 d DU . .
O2 O 0.4295(11) 0.2923(9) -0.0687(14) 0.160(9) Uani 1 1 d . . .
O3 O 0.5494(11) 0.5356(8) 0.0871(12) 0.131(7) Uani 1 1 d . . .
O4 O 1.0679(14) 0.6328(10) 0.158(2) 0.218(13) Uani 1 1 d U . .
O5 O 1.0939(15) 0.4129(11) 0.0108(16) 0.160(9) Uani 1 1 d . . .
O6 O 1.1615(15) 0.4838(16) 0.2383(18) 0.236(16) Uani 1 1 d . . .
O7 O 0.2334(13) -0.2233(11) -0.4149(12) 0.137(7) Uani 1 1 d . . .
O8 O 0.1850(12) -0.4641(13) -0.5809(12) 0.159(9) Uani 1 1 d . . .
O9 O 0.2296(16) -0.3864(13) -0.3409(15) 0.169(9) Uani 1 1 d U . .
O10 O 0.7376(13) -0.4301(11) -0.5281(12) 0.134(7) Uani 1 1 d . . .
O11 O 0.8569(12) -0.1865(11) -0.3811(12) 0.142(7) Uani 1 1 d . . .
O12 O 0.8588(11) -0.3134(10) -0.2740(11) 0.133(7) Uani 1 1 d . . .
O13 O 0.5382(11) -0.1548(11) 0.3173(14) 0.141(7) Uani 1 1 d . . .
O14 O 0.7553(12) -0.0807(11) 0.5232(10) 0.132(7) Uani 1 1 d . . .
O15 O 0.6739(13) 0.0818(11) 0.4546(12) 0.153(8) Uani 1 1 d . . .
O16 O 1.1631(12) -0.1719(12) 0.3370(12) 0.128(6) Uani 1 1 d . . .
O17 O 1.1924(12) 0.0061(10) 0.2889(11) 0.119(6) Uani 1 1 d . . .
O18 O 1.0188(14) -0.2103(10) 0.1123(12) 0.133(7) Uani 1 1 d . . .
O19 O 0.7169(10) 0.4581(8) 0.1824(8) 0.105(4) Uani 1 1 d DU . .
O20 O 0.8854(9) 0.4380(7) 0.0139(8) 0.080(4) Uani 1 1 d . . .
O21 O 0.3997(9) -0.4153(7) -0.4055(7) 0.074(3) Uani 1 1 d . . .
O22 O 0.6151(11) -0.2751(7) -0.4678(7) 0.082(4) Uani 1 1 d . . .
O23 O 0.7421(7) -0.1678(6) 0.3089(6) 0.060(3) Uani 1 1 d . . .
O24 O 1.0475(8) -0.0033(6) 0.3843(6) 0.061(3) Uani 1 1 d . . .
C1 C 0.5411(17) 0.3860(13) 0.1319(17) 0.125(9) Uani 1 1 d DU . .
C2 C 0.4984(14) 0.3332(11) -0.0156(16) 0.106(8) Uani 1 1 d . . .
C3 C 0.5690(13) 0.4834(10) 0.0811(14) 0.087(6) Uani 1 1 d . . .
C4 C 1.0399(17) 0.5672(14) 0.139(2) 0.160(13) Uani 1 1 d U . .
C5 C 1.0548(17) 0.4313(14) 0.046(2) 0.121(10) Uani 1 1 d . . .
C6 C 1.0966(17) 0.4754(13) 0.190(2) 0.148(14) Uani 1 1 d . . .
C7 C 0.2680(17) -0.2688(14) -0.4188(15) 0.101(7) Uani 1 1 d . . .
C8 C 0.2441(18) -0.4173(17) -0.5228(17) 0.124(10) Uani 1 1 d . . .
C9 C 0.2680(18) -0.3675(14) -0.3705(17) 0.120(8) Uani 1 1 d DU . .
C10 C 0.7246(16) -0.3822(15) -0.4777(16) 0.106(8) Uani 1 1 d . . .
C11 C 0.7988(15) -0.2317(14) -0.3908(13) 0.096(7) Uani 1 1 d . . .
C12 C 0.8011(15) -0.3126(12) -0.3223(15) 0.106(8) Uani 1 1 d . . .
C13 C 0.6096(15) -0.1203(12) 0.3412(13) 0.081(6) Uani 1 1 d . . .
C14 C 0.7467(14) -0.0736(13) 0.4699(12) 0.087(6) Uani 1 1 d . . .
C15 C 0.6973(15) 0.0297(13) 0.4304(13) 0.096(7) Uani 1 1 d . . .
C16 C 1.1120(14) -0.1448(14) 0.3125(15) 0.093(6) Uani 1 1 d . . .
C17 C 1.1333(14) -0.0336(12) 0.2820(12) 0.077(5) Uani 1 1 d . . .
C18 C 1.0241(15) -0.1698(11) 0.1713(14) 0.081(6) Uani 1 1 d . . .
C19 C 0.6661(16) 0.3882(11) -0.0569(12) 0.087(7) Uani 1 1 d . . .
C20 C 0.5833(17) 0.3657(14) -0.1176(16) 0.109(8) Uani 1 1 d . . .
H20 H 0.5318 0.3580 -0.1108 0.131 Uiso 1 1 calc R . .
C21 C 0.583(2) 0.3554(16) -0.1900(17) 0.131(10) Uani 1 1 d . . .
H21 H 0.5276 0.3406 -0.2325 0.157 Uiso 1 1 calc R . .
C22 C 0.6523(18) 0.3644(16) -0.2046(15) 0.104(8) Uani 1 1 d . . .
H22 H 0.6444 0.3539 -0.2563 0.125 Uiso 1 1 calc R . .
C23 C 0.7321(18) 0.3880(13) -0.1476(16) 0.115(9) Uani 1 1 d . . .
H23 H 0.7827 0.3966 -0.1555 0.138 Uiso 1 1 calc R . .
C24 C 0.7356(15) 0.3994(10) -0.0719(10) 0.068(5) Uani 1 1 d . . .
C25 C 0.8116(13) 0.4228(9) 0.0011(14) 0.070(6) Uani 1 1 d . . .
C26 C 0.7763(10) 0.4254(8) 0.0554(9) 0.049(4) Uani 1 1 d . . .
C27 C 0.8235(13) 0.4584(8) 0.1370(11) 0.067(4) Uani 1 1 d U . .
C28 C 0.7945(17) 0.4754(12) 0.1948(13) 0.089(4) Uani 1 1 d U . .
C29 C 0.8624(10) 0.5161(8) 0.2688(8) 0.105(5) Uani 1 1 d GU . .
C30 C 0.8731(12) 0.5514(10) 0.3474(10) 0.139(8) Uani 1 1 d GU . .
H30 H 0.8240 0.5456 0.3581 0.167 Uiso 1 1 calc R . .
C31 C 0.9554(14) 0.5953(10) 0.4103(7) 0.174(11) Uani 1 1 d GU . .
H31 H 0.9627 0.6194 0.4641 0.209 Uiso 1 1 calc R . .
C32 C 1.0271(11) 0.6039(10) 0.3947(8) 0.176(11) Uani 1 1 d GU . .
H32 H 1.0834 0.6339 0.4377 0.211 Uiso 1 1 calc R . .
C33 C 1.0165(10) 0.5686(10) 0.3161(10) 0.154(9) Uani 1 1 d GU . .
H33 H 1.0655 0.5745 0.3054 0.185 Uiso 1 1 calc R . .
C34 C 0.9341(12) 0.5247(8) 0.2532(7) 0.107(6) Uani 1 1 d GU . .
C35 C 0.4086(15) -0.2714(10) -0.5063(10) 0.082(7) Uani 1 1 d . . .
C36 C 0.3386(18) -0.2548(14) -0.5422(12) 0.109(8) Uani 1 1 d . . .
H36 H 0.2859 -0.2681 -0.5389 0.131 Uiso 1 1 calc R . .
C37 C 0.346(3) -0.2182(18) -0.5835(19) 0.145(13) Uani 1 1 d . . .
H37 H 0.2977 -0.2040 -0.6061 0.174 Uiso 1 1 calc R . .
C38 C 0.417(3) -0.2017(18) -0.5935(18) 0.133(12) Uani 1 1 d . . .
H38 H 0.4180 -0.1782 -0.6243 0.160 Uiso 1 1 calc R . .
C39 C 0.4848(19) -0.2180(12) -0.5605(12) 0.103(8) Uani 1 1 d . . .
H39 H 0.5354 -0.2057 -0.5673 0.124 Uiso 1 1 calc R . .
C40 C 0.4845(16) -0.2542(10) -0.5141(10) 0.073(5) Uani 1 1 d . . .
C41 C 0.5408(14) -0.2823(10) -0.4760(10) 0.068(5) Uani 1 1 d . . .
C42 C 0.4966(13) -0.3178(8) -0.4465(9) 0.062(5) Uani 1 1 d . . .
C43 C 0.5234(13) -0.3641(9) -0.4168(9) 0.062(5) Uani 1 1 d . . .
C44 C 0.4718(12) -0.4132(8) -0.4029(8) 0.058(4) Uani 1 1 d . . .
C45 C 0.5229(12) -0.4598(9) -0.3856(8) 0.059(4) Uani 1 1 d . . .
C46 C 0.5055(14) -0.5174(9) -0.3676(10) 0.077(6) Uani 1 1 d . . .
H46 H 0.4523 -0.5319 -0.3655 0.092 Uiso 1 1 calc R . .
C47 C 0.5665(18) -0.5520(10) -0.3531(11) 0.093(8) Uani 1 1 d . . .
H47 H 0.5568 -0.5922 -0.3416 0.112 Uiso 1 1 calc R . .
C48 C 0.6420(16) -0.5274(11) -0.3556(12) 0.092(7) Uani 1 1 d . . .
H48 H 0.6847 -0.5516 -0.3446 0.110 Uiso 1 1 calc R . .
C49 C 0.6619(14) -0.4696(10) -0.3728(11) 0.089(7) Uani 1 1 d . . .
H49 H 0.7151 -0.4552 -0.3749 0.107 Uiso 1 1 calc R . .
C50 C 0.5991(13) -0.4347(9) -0.3866(10) 0.065(5) Uani 1 1 d . . .
C51 C 0.9151(12) 0.0646(9) 0.4681(9) 0.061(4) Uani 1 1 d . . .
C52 C 0.8967(16) 0.1264(10) 0.5206(11) 0.092(7) Uani 1 1 d . . .
H52 H 0.8404 0.1201 0.5190 0.110 Uiso 1 1 calc R . .
C53 C 0.9642(19) 0.1982(12) 0.5759(12) 0.104(8) Uani 1 1 d . . .
H53 H 0.9545 0.2397 0.6145 0.124 Uiso 1 1 calc R . .
C54 C 1.0471(16) 0.2094(12) 0.5747(12) 0.083(6) Uani 1 1 d . . .
H54 H 1.0915 0.2584 0.6115 0.100 Uiso 1 1 calc R . .
C55 C 1.0619(14) 0.1512(12) 0.5221(11) 0.079(5) Uani 1 1 d . . .
H55 H 1.1163 0.1579 0.5200 0.095 Uiso 1 1 calc R . .
C56 C 0.9953(11) 0.0800(8) 0.4702(9) 0.059(4) Uani 1 1 d . . .
C57 C 0.9930(11) 0.0082(10) 0.4055(10) 0.058(4) Uani 1 1 d . . .
C58 C 0.9060(11) -0.0437(9) 0.3723(8) 0.053(4) Uani 1 1 d . . .
C59 C 0.8793(11) -0.1214(8) 0.3137(9) 0.053(4) Uani 1 1 d . . .
C60 C 0.7979(10) -0.1801(8) 0.2857(9) 0.050(4) Uani 1 1 d . . .
C61 C 0.8004(10) -0.2517(8) 0.2318(9) 0.051(4) Uani 1 1 d . . .
C62 C 0.7430(13) -0.3283(10) 0.1857(11) 0.074(5) Uani 1 1 d . . .
H62 H 0.6885 -0.3400 0.1866 0.088 Uiso 1 1 calc R . .
C63 C 0.7682(15) -0.3851(11) 0.1398(14) 0.094(7) Uani 1 1 d . . .
H63 H 0.7308 -0.4375 0.1098 0.113 Uiso 1 1 calc R . .
C64 C 0.8449(14) -0.3706(10) 0.1347(14) 0.088(7) Uani 1 1 d . . .
H64 H 0.8590 -0.4119 0.1004 0.105 Uiso 1 1 calc R . .
C65 C 0.9008(13) -0.2961(10) 0.1793(13) 0.083(6) Uani 1 1 d . . .
H65 H 0.9550 -0.2863 0.1773 0.100 Uiso 1 1 calc R . .
C66 C 0.8806(12) -0.2358(9) 0.2263(10) 0.061(4) Uani 1 1 d . . .
C67 C 0.6712(12) 0.2807(9) 0.1277(11) 0.065(5) Uani 1 1 d . . .
H67 H 0.6936 0.3250 0.1801 0.079 Uiso 1 1 calc R . .
C68 C 0.6726(11) 0.2082(9) 0.1203(10) 0.061(4) Uani 1 1 d . . .
H68 H 0.6946 0.2032 0.1660 0.073 Uiso 1 1 calc R . .
C69 C 0.6408(9) 0.1449(8) 0.0442(9) 0.048(3) Uani 1 1 d . . .
C70 C 0.6149(13) 0.1570(9) -0.0183(11) 0.074(5) Uani 1 1 d . . .
H70 H 0.5946 0.1149 -0.0717 0.089 Uiso 1 1 calc R . .
C71 C 0.6187(12) 0.2318(9) -0.0027(10) 0.068(5) Uani 1 1 d . . .
H71 H 0.6039 0.2397 -0.0468 0.082 Uiso 1 1 calc R . .
C72 C 0.6284(10) 0.0666(8) 0.0313(11) 0.058(4) Uani 1 1 d . . .
C73 C 0.4615(13) -0.2639(10) -0.2392(10) 0.068(5) Uani 1 1 d . . .
H73 H 0.4482 -0.3170 -0.2532 0.082 Uiso 1 1 calc R . .
C74 C 0.5093(12) -0.2063(9) -0.1587(10) 0.064(4) Uani 1 1 d . . .
H74 H 0.5280 -0.2190 -0.1181 0.077 Uiso 1 1 calc R . .
C75 C 0.5281(11) -0.1298(9) -0.1408(10) 0.058(4) Uani 1 1 d . . .
C76 C 0.5019(14) -0.1152(10) -0.2029(11) 0.077(5) Uani 1 1 d . . .
H76 H 0.5153 -0.0632 -0.1920 0.092 Uiso 1 1 calc R . .
C77 C 0.4565(15) -0.1765(11) -0.2800(12) 0.084(6) Uani 1 1 d . . .
H77 H 0.4407 -0.1669 -0.3229 0.101 Uiso 1 1 calc R . .
C78 C 0.5713(10) -0.0647(8) -0.0564(9) 0.046(4) Uani 1 1 d . . .
C79 C 0.7253(12) 0.0195(9) 0.2830(10) 0.068(5) Uani 1 1 d . . .
H79 H 0.7598 0.0628 0.3357 0.081 Uiso 1 1 calc R . .
C80 C 0.7047(11) 0.0324(9) 0.2219(10) 0.065(5) Uani 1 1 d . . .
H80 H 0.7233 0.0839 0.2321 0.078 Uiso 1 1 calc R . .
C81 C 0.6557(10) -0.0299(9) 0.1430(10) 0.054(4) Uani 1 1 d . . .
C82 C 0.6344(10) -0.1018(9) 0.1337(10) 0.060(4) Uani 1 1 d . . .
H82 H 0.6054 -0.1465 0.0813 0.072 Uiso 1 1 calc R . .
C83 C 0.6538(11) -0.1106(9) 0.1978(9) 0.061(4) Uani 1 1 d . . .
H83 H 0.6340 -0.1614 0.1890 0.073 Uiso 1 1 calc R . .
C84 C 0.6311(9) -0.0168(8) 0.0728(10) 0.052(4) Uani 1 1 d . . .
C85 C 0.8933(10) 0.2829(8) -0.0002(9) 0.056(4) Uani 1 1 d . . .
H85 H 0.8885 0.2932 -0.0418 0.067 Uiso 1 1 calc R . .
C86 C 0.8580(11) 0.2084(8) -0.0186(9) 0.058(4) Uani 1 1 d . . .
H86 H 0.8296 0.1676 -0.0732 0.070 Uiso 1 1 calc R . .
C87 C 0.8624(11) 0.1913(8) 0.0391(9) 0.054(4) Uani 1 1 d . . .
C88 C 0.9043(12) 0.2522(9) 0.1175(10) 0.069(5) Uani 1 1 d . . .
H88 H 0.9094 0.2435 0.1600 0.083 Uiso 1 1 calc R . .
C89 C 0.9392(14) 0.3269(10) 0.1333(11) 0.079(6) Uani 1 1 d . . .
H89 H 0.9674 0.3690 0.1873 0.095 Uiso 1 1 calc R . .
C90 C 0.8321(10) 0.1099(9) 0.0217(9) 0.052(4) Uani 1 1 d . . .
C91 C 0.6947(13) -0.2175(10) -0.2376(11) 0.078(6) Uani 1 1 d . . .
H91 H 0.6825 -0.2688 -0.2464 0.094 Uiso 1 1 calc R . .
C92 C 0.7107(11) -0.1596(9) -0.1656(10) 0.064(4) Uani 1 1 d . . .
H92 H 0.7110 -0.1696 -0.1247 0.077 Uiso 1 1 calc R . .
C93 C 0.7270(10) -0.0845(9) -0.1520(9) 0.058(4) Uani 1 1 d . . .
C94 C 0.7191(11) -0.0747(9) -0.2159(9) 0.059(4) Uani 1 1 d . . .
H94 H 0.7260 -0.0246 -0.2103 0.071 Uiso 1 1 calc R . .
C95 C 0.7010(11) -0.1391(9) -0.2871(10) 0.068(5) Uani 1 1 d . . .
H95 H 0.6929 -0.1327 -0.3315 0.081 Uiso 1 1 calc R . .
C96 C 0.7636(9) -0.0173(8) -0.0697(9) 0.049(4) Uani 1 1 d . . .
C97 C 0.9693(11) 0.0282(8) 0.2445(9) 0.058(4) Uani 1 1 d . . .
H97 H 1.0165 0.0649 0.2951 0.069 Uiso 1 1 calc R . .
C98 C 0.9257(12) 0.0541(9) 0.1953(10) 0.064(5) Uani 1 1 d . . .
H98 H 0.9431 0.1080 0.2126 0.077 Uiso 1 1 calc R . .
C99 C 0.8578(10) 0.0026(8) 0.1220(8) 0.047(3) Uani 1 1 d . . .
C100 C 0.8301(10) -0.0735(9) 0.1019(9) 0.055(4) Uani 1 1 d . . .
H100 H 0.7814 -0.1107 0.0527 0.066 Uiso 1 1 calc R . .
C101 C 0.8749(10) -0.0947(9) 0.1554(10) 0.060(4) Uani 1 1 d . . .
H101 H 0.8532 -0.1465 0.1432 0.072 Uiso 1 1 calc R . .
C102 C 0.8273(9) 0.0238(9) 0.0614(9) 0.048(4) Uani 1 1 d . . .
O25 O 0.6997(16) -0.2499(12) -0.0617(13) 0.172(9) Uani 1 1 d DU . .
C1A C 0.719(2) -0.3092(15) -0.0727(15) 0.135(11) Uani 1 1 d DU . .
C1B C 0.917(2) 0.2668(19) 0.333(2) 0.198(16) Uiso 1 1 d D . .
C2B C 0.966(2) 0.3393(17) 0.353(2) 0.201(16) Uiso 1 1 d D . .
H2B1 H 0.9414 0.3482 0.3081 0.302 Uiso 0.50 1 calc PR . .
H2B2 H 1.0263 0.3402 0.3629 0.302 Uiso 0.50 1 calc PR . .
H2B3 H 0.9657 0.3804 0.4007 0.302 Uiso 0.50 1 calc PR . .
H2B4 H 1.0142 0.3643 0.4063 0.302 Uiso 0.50 1 calc PR . .
H2B5 H 0.9293 0.3723 0.3516 0.302 Uiso 0.50 1 calc PR . .
H2B6 H 0.9899 0.3321 0.3138 0.302 Uiso 0.50 1 calc PR . .
O26 O 0.849(2) 0.227(2) 0.269(2) 0.304(19) Uiso 1 1 d D . .
C2A C 0.721(4) -0.337(3) -0.019(3) 0.29(3) Uani 1 1 d DU . .
H2A1 H 0.7292 -0.2935 0.0322 0.441 Uiso 0.50 1 calc PR . .
H2A2 H 0.7686 -0.3584 -0.0106 0.441 Uiso 0.50 1 calc PR . .
H2A3 H 0.6656 -0.3776 -0.0425 0.441 Uiso 0.50 1 calc PR . .
H2A4 H 0.7130 -0.3928 -0.0461 0.441 Uiso 0.50 1 calc PR . .
H2A5 H 0.6737 -0.3279 -0.0033 0.441 Uiso 0.50 1 calc PR . .
H2A6 H 0.7766 -0.3087 0.0286 0.441 Uiso 0.50 1 calc PR . .
C3B C 0.949(2) 0.231(2) 0.378(2) 0.203(17) Uiso 1 1 d D . .
H3B1 H 0.9132 0.1763 0.3485 0.304 Uiso 0.50 1 calc PR . .
H3B2 H 0.9448 0.2584 0.4294 0.304 Uiso 0.50 1 calc PR . .
H3B3 H 1.0092 0.2351 0.3890 0.304 Uiso 0.50 1 calc PR . .
H3B4 H 0.9983 0.2702 0.4294 0.304 Uiso 0.50 1 calc PR . .
H3B5 H 0.9666 0.1882 0.3485 0.304 Uiso 0.50 1 calc PR . .
H3B6 H 0.9022 0.2114 0.3889 0.304 Uiso 0.50 1 calc PR . .
C3A C 0.715(4) -0.364(2) -0.1469(19) 0.27(3) Uani 1 1 d DU . .
H3A1 H 0.7172 -0.3384 -0.1775 0.408 Uiso 0.50 1 calc PR . .
H3A2 H 0.6604 -0.4073 -0.1772 0.408 Uiso 0.50 1 calc PR . .
H3A3 H 0.7641 -0.3835 -0.1375 0.408 Uiso 0.50 1 calc PR . .
H3A4 H 0.7106 -0.4144 -0.1506 0.408 Uiso 0.50 1 calc PR . .
H3A5 H 0.7674 -0.3456 -0.1509 0.408 Uiso 0.50 1 calc PR . .
H3A6 H 0.6637 -0.3693 -0.1906 0.408 Uiso 0.50 1 calc PR . .
C6C C 0.596(2) 0.0983(19) -0.2170(15) 0.24(2) Uiso 1 1 d GD . .
H6C H 0.6088 0.1403 -0.1656 0.285 Uiso 1 1 calc R . .
C1C C 0.6473(17) 0.1046(15) -0.2551(15) 0.173(14) Uiso 1 1 d G . .
C2C C 0.629(2) 0.0431(18) -0.3303(15) 0.23(2) Uiso 1 1 d GD . .
H2C H 0.6639 0.0474 -0.3563 0.277 Uiso 1 1 calc R . .
C3C C 0.560(2) -0.0246(16) -0.3673(16) 0.220(19) Uiso 1 1 d G . .
H3C H 0.5477 -0.0666 -0.4187 0.264 Uiso 1 1 calc R . .
C4C C 0.509(2) -0.0308(18) -0.329(2) 0.51(6) Uiso 1 1 d G . .
H4C H 0.4621 -0.0770 -0.3546 0.618 Uiso 1 1 calc R . .
C5C C 0.527(2) 0.031(2) -0.254(2) 0.30(3) Uiso 1 1 d G . .
H5C H 0.4926 0.0264 -0.2280 0.354 Uiso 1 1 calc R . .
C7C C 0.696(3) 0.167(3) -0.229(3) 0.27(3) Uiso 1 1 d D . .
H7C1 H 0.7272 0.1621 -0.2623 0.407 Uiso 0.50 1 calc PR . .
H7C2 H 0.7380 0.1870 -0.1741 0.407 Uiso 0.50 1 calc PR . .
H7C3 H 0.6634 0.2032 -0.2306 0.407 Uiso 0.50 1 calc PR . .
H7C4 H 0.6919 0.2061 -0.1823 0.407 Uiso 0.50 1 calc PR . .
H7C5 H 0.6811 0.1812 -0.2706 0.407 Uiso 0.50 1 calc PR . .
H7C6 H 0.7557 0.1650 -0.2140 0.407 Uiso 0.50 1 calc PR . .
C1D C 0.985(3) -0.044(2) -0.010(2) 0.108(15) Uiso 0.50 1 d PD A -1
C2D C 0.962(4) -0.027(3) -0.069(3) 0.22(6) Uiso 0.50 1 d PD A -1
H2D H 0.9302 -0.0691 -0.1230 0.266 Uiso 0.50 1 calc PR A -1
C4D C 1.033(3) 0.105(3) 0.022(2) 0.12(3) Uiso 0.50 1 d PD A -1
H4D H 1.0522 0.1564 0.0330 0.149 Uiso 0.50 1 calc PR A -1
C3D C 0.984(3) 0.047(2) -0.055(3) 0.117(17) Uiso 0.50 1 d PD A -1
H3D H 0.9664 0.0569 -0.0972 0.141 Uiso 0.50 1 calc PR A -1
C5D C 1.055(3) 0.092(2) 0.084(3) 0.124(18) Uiso 0.50 1 d PD A -1
H5D H 1.0850 0.1343 0.1380 0.149 Uiso 0.50 1 calc PR A -1
C6D C 1.033(3) 0.017(2) 0.066(2) 0.10(2) Uiso 0.50 1 d PD A -1
H6D H 1.0518 0.0064 0.1083 0.123 Uiso 0.50 1 calc PR A -1
C7D C 0.959(5) -0.121(7) -0.027(4) 0.27(7) Uiso 0.50 1 d PD A -1
H7D1 H 0.9234 -0.1562 -0.0843 0.402 Uiso 0.25 1 calc PR A -1
H7D2 H 0.9248 -0.1244 0.0021 0.402 Uiso 0.25 1 calc PR A -1
H7D3 H 1.0104 -0.1359 -0.0091 0.402 Uiso 0.25 1 calc PR A -1
H7D4 H 0.9823 -0.1214 0.0234 0.402 Uiso 0.25 1 calc PR A -1
H7D5 H 0.9810 -0.1533 -0.0629 0.402 Uiso 0.25 1 calc PR A -1
H7D6 H 0.8953 -0.1418 -0.0518 0.402 Uiso 0.25 1 calc PR A -1
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'
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
C1 Re1 C2 86.0(13) . . ?
C1 Re1 C3 90.2(10) . . ?
C2 Re1 C3 87.4(9) . . ?
C1 Re1 O19 90.4(11) . . ?
C2 Re1 O19 175.0(9) . . ?
C3 Re1 O19 96.2(7) . . ?
C1 Re1 N1 174.0(9) . . ?
C2 Re1 N1 97.6(10) . . ?
C3 Re1 N1 94.8(8) . . ?
O19 Re1 N1 85.7(6) . . ?
C1 Re1 N7 91.2(7) . . ?
C2 Re1 N7 91.4(7) . . ?
C3 Re1 N7 178.1(8) . . ?
O19 Re1 N7 85.2(5) . . ?
N1 Re1 N7 83.9(5) . . ?
C6 Re2 C5 83.5(14) . . ?
C6 Re2 C4 88.8(13) . . ?
C5 Re2 C4 90.5(12) . . ?
C6 Re2 O20 174.3(9) . . ?
C5 Re2 O20 92.3(11) . . ?
C4 Re2 O20 95.1(11) . . ?
C6 Re2 N2 97.5(12) . . ?
C5 Re2 N2 175.1(8) . . ?
C4 Re2 N2 94.3(11) . . ?
O20 Re2 N2 86.4(6) . . ?
C6 Re2 N13 92.4(9) . . ?
C5 Re2 N13 93.4(8) . . ?
C4 Re2 N13 176.0(10) . . ?
O20 Re2 N13 84.0(5) . . ?
N2 Re2 N13 81.8(5) . . ?
C9 Re3 C7 87.6(11) . . ?
C9 Re3 C8 92.3(14) . . ?
C7 Re3 C8 90.3(11) . . ?
C9 Re3 O21 88.1(9) . . ?
C7 Re3 O21 174.1(8) . . ?
C8 Re3 O21 93.9(8) . . ?
C9 Re3 N3 173.4(10) . . ?
C7 Re3 N3 97.3(9) . . ?
C8 Re3 N3 92.1(10) . . ?
O21 Re3 N3 86.7(5) . . ?
C9 Re3 N8 89.2(10) . . ?
C7 Re3 N8 91.3(9) . . ?
C8 Re3 N8 177.9(9) . . ?
O21 Re3 N8 84.7(5) . . ?
N3 Re3 N8 86.2(5) . . ?
C10 Re4 C12 88.2(11) . . ?
C10 Re4 C11 88.2(10) . . ?
C12 Re4 C11 86.5(10) . . ?
C10 Re4 O22 98.6(9) . . ?
C12 Re4 O22 172.1(7) . . ?
C11 Re4 O22 89.7(8) . . ?
C10 Re4 N4 95.5(8) . . ?
C12 Re4 N4 98.4(9) . . ?
C11 Re4 N4 173.9(9) . . ?
O22 Re4 N4 85.0(6) . . ?
C10 Re4 N14 178.6(8) . . ?
C12 Re4 N14 91.0(8) . . ?
C11 Re4 N14 93.0(8) . . ?
O22 Re4 N14 82.2(5) . . ?
N4 Re4 N14 83.4(5) . . ?
C13 Re5 C14 85.4(9) . . ?
C13 Re5 C15 87.9(9) . . ?
C14 Re5 C15 89.4(10) . . ?
C13 Re5 O23 87.5(7) . . ?
C14 Re5 O23 96.4(8) . . ?
C15 Re5 O23 172.3(8) . . ?
C13 Re5 N5 173.3(7) . . ?
C14 Re5 N5 97.6(7) . . ?
C15 Re5 N5 98.2(8) . . ?
O23 Re5 N5 86.2(5) . . ?
C13 Re5 N9 94.3(7) . . ?
C14 Re5 N9 179.7(8) . . ?
C15 Re5 N9 90.7(8) . . ?
O23 Re5 N9 83.5(4) . . ?
N5 Re5 N9 82.6(5) . . ?
C16 Re6 C17 87.6(9) . . ?
C16 Re6 C18 84.9(9) . . ?
C17 Re6 C18 84.5(9) . . ?
C16 Re6 O24 103.3(8) . . ?
C17 Re6 O24 91.8(7) . . ?
C18 Re6 O24 170.9(6) . . ?
C16 Re6 N6 96.2(7) . . ?
C17 Re6 N6 175.5(7) . . ?
C18 Re6 N6 98.2(7) . . ?
O24 Re6 N6 85.0(5) . . ?
C16 Re6 N15 174.2(8) . . ?
C17 Re6 N15 92.5(7) . . ?
C18 Re6 N15 89.3(7) . . ?
O24 Re6 N15 82.5(4) . . ?
N6 Re6 N15 83.9(5) . . ?
C19 N1 C26 105.3(17) . . ?
C19 N1 Re1 131.8(15) . . ?
C26 N1 Re1 122.9(11) . . ?
C34 N2 C27 98.0(14) . . ?
C34 N2 Re2 138.4(12) . . ?
C27 N2 Re2 123.5(11) . . ?
C35 N3 C42 105.9(17) . . ?
C35 N3 Re3 132.6(15) . . ?
C42 N3 Re3 121.3(11) . . ?
C43 N4 C50 104.4(15) . . ?
C43 N4 Re4 124.8(11) . . ?
C50 N4 Re4 130.1(13) . . ?
C51 N5 C58 103.2(14) . . ?
C51 N5 Re5 132.3(12) . . ?
C58 N5 Re5 124.5(10) . . ?
C66 N6 C59 107.6(13) . . ?
C66 N6 Re6 128.4(11) . . ?
C59 N6 Re6 123.4(10) . . ?
C71 N7 C67 116.0(13) . . ?
C71 N7 Re1 120.1(12) . . ?
C67 N7 Re1 122.7(11) . . ?
C73 N8 C77 121.0(16) . . ?
C73 N8 Re3 121.2(12) . . ?
C77 N8 Re3 116.9(13) . . ?
C79 N9 C83 116.2(14) . . ?
C79 N9 Re5 120.4(11) . . ?
C83 N9 Re5 123.2(10) . . ?
C72 N10 C78 114.2(13) . . ?
C84 N11 C78 113.1(13) . . ?
C84 N12 C72 112.8(14) . . ?
C89 N13 C85 120.1(14) . . ?
C89 N13 Re2 118.9(11) . . ?
C85 N13 Re2 120.9(10) . . ?
C95 N14 C91 115.0(16) . . ?
C95 N14 Re4 123.6(13) . . ?
C91 N14 Re4 120.0(12) . . ?
C97 N15 C101 117.2(13) . . ?
C97 N15 Re6 122.1(11) . . ?
C101 N15 Re6 119.2(10) . . ?
C96 N16 C90 113.6(13) . . ?
C96 N17 C102 115.2(12) . . ?
C90 N18 C102 115.5(13) . . ?
C28 O19 Re1 131.3(15) . . ?
C25 O20 Re2 131.8(15) . . ?
C44 O21 Re3 128.0(11) . . ?
C41 O22 Re4 127.2(13) . . ?
C60 O23 Re5 130.7(10) . . ?
C57 O24 Re6 128.8(12) . . ?
O1 C1 Re1 176(3) . . ?
O2 C2 Re1 173(3) . . ?
O3 C3 Re1 177(2) . . ?
O4 C4 Re2 180(3) . . ?
O5 C5 Re2 177(3) . . ?
O6 C6 Re2 178(4) . . ?
O7 C7 Re3 176(2) . . ?
O8 C8 Re3 170(3) . . ?
O9 C9 Re3 179(3) . . ?
O10 C10 Re4 176(2) . . ?
O11 C11 Re4 175(2) . . ?
O12 C12 Re4 175.6(19) . . ?
O13 C13 Re5 179(2) . . ?
O14 C14 Re5 177(2) . . ?
O15 C15 Re5 174(2) . . ?
O16 C16 Re6 176(2) . . ?
O17 C17 Re6 176.5(19) . . ?
O18 C18 Re6 178(2) . . ?
N1 C19 C24 114.8(18) . . ?
N1 C19 C20 127(3) . . ?
C24 C19 C20 118(2) . . ?
C19 C20 C21 114(3) . . ?
C19 C20 H20 122.8 . . ?
C21 C20 H20 122.8 . . ?
C22 C21 C20 126(3) . . ?
C22 C21 H21 116.8 . . ?
C20 C21 H21 116.8 . . ?
C23 C22 C21 121(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 114(3) . . ?
C22 C23 H23 122.8 . . ?
C24 C23 H23 122.8 . . ?
C19 C24 C25 106.2(16) . . ?
C19 C24 C23 125(2) . . ?
C25 C24 C23 128(2) . . ?
O20 C25 C26 128(2) . . ?
O20 C25 C24 129(2) . . ?
C26 C25 C24 103.8(15) . . ?
C27 C26 N1 123.8(16) . . ?
C27 C26 C25 125.5(17) . . ?
N1 C26 C25 109.9(15) . . ?
C28 C27 C26 129(2) . . ?
C28 C27 N2 110.1(17) . . ?
C26 C27 N2 120.7(17) . . ?
O19 C28 C29 124(2) . . ?
O19 C28 C27 126(2) . . ?
C29 C28 C27 110(2) . . ?
C28 C29 C30 136.3(16) . . ?
C28 C29 C34 103.5(16) . . ?
C30 C29 C34 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N2 C34 C33 122.4(13) . . ?
N2 C34 C29 117.6(13) . . ?
C33 C34 C29 120.0 . . ?
N3 C35 C36 128(3) . . ?
N3 C35 C40 112.2(17) . . ?
C36 C35 C40 120(2) . . ?
C35 C36 C37 119(3) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C38 C37 C36 123(3) . . ?
C38 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C39 C38 C37 120(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C35 106.6(17) . . ?
C41 C40 C39 136(2) . . ?
C35 C40 C39 117(2) . . ?
O22 C41 C40 125(2) . . ?
O22 C41 C42 127.6(19) . . ?
C40 C41 C42 107.1(19) . . ?
C43 C42 N3 125.2(18) . . ?
C43 C42 C41 126.0(19) . . ?
N3 C42 C41 108.1(15) . . ?
C42 C43 N4 122.7(17) . . ?
C42 C43 C44 126.4(19) . . ?
N4 C43 C44 110.6(15) . . ?
O21 C44 C43 127.3(16) . . ?
O21 C44 C45 127.3(17) . . ?
C43 C44 C45 105.4(17) . . ?
C50 C45 C46 123.4(18) . . ?
C50 C45 C44 105.8(15) . . ?
C46 C45 C44 130.8(19) . . ?
C47 C46 C45 118(2) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C46 C47 C48 118(2) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C47 C48 C49 125(2) . . ?
C47 C48 H48 117.3 . . ?
C49 C48 H48 117.3 . . ?
C50 C49 C48 116(2) . . ?
C50 C49 H49 122.2 . . ?
C48 C49 H49 122.2 . . ?
C45 C50 C49 119.4(17) . . ?
C45 C50 N4 113.8(16) . . ?
C49 C50 N4 127(2) . . ?
N5 C51 C56 116.3(15) . . ?
N5 C51 C52 126.1(18) . . ?
C56 C51 C52 117.4(17) . . ?
C51 C52 C53 118(2) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
C52 C53 C54 121(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 120(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 118(2) . . ?
C54 C55 H55 121.0 . . ?
C56 C55 H55 121.0 . . ?
C51 C56 C55 125.6(17) . . ?
C51 C56 C57 105.2(13) . . ?
C55 C56 C57 129.2(18) . . ?
O24 C57 C58 128.8(17) . . ?
O24 C57 C56 128.1(16) . . ?
C58 C57 C56 103.1(15) . . ?
C59 C58 N5 125.6(16) . . ?
C59 C58 C57 122.0(16) . . ?
N5 C58 C57 112.2(14) . . ?
C58 C59 N6 126.0(15) . . ?
C58 C59 C60 125.4(16) . . ?
N6 C59 C60 108.6(12) . . ?
O23 C60 C61 127.9(15) . . ?
O23 C60 C59 125.5(14) . . ?
C61 C60 C59 106.6(14) . . ?
C60 C61 C62 133.9(16) . . ?
C60 C61 C66 106.6(13) . . ?
C62 C61 C66 119.5(15) . . ?
C63 C62 C61 117.6(18) . . ?
C63 C62 H62 121.2 . . ?
C61 C62 H62 121.2 . . ?
C62 C63 C64 123.2(19) . . ?
C62 C63 H63 118.4 . . ?
C64 C63 H63 118.4 . . ?
C65 C64 C63 119.3(18) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C66 C65 C64 121.3(18) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C65 C66 N6 130.5(17) . . ?
C65 C66 C61 118.9(15) . . ?
N6 C66 C61 110.6(14) . . ?
N7 C67 C68 124.1(15) . . ?
N7 C67 H67 118.0 . . ?
C68 C67 H67 118.0 . . ?
C69 C68 C67 117.2(15) . . ?
C69 C68 H68 121.4 . . ?
C67 C68 H68 121.4 . . ?
C70 C69 C68 118.3(14) . . ?
C70 C69 C72 121.3(15) . . ?
C68 C69 C72 120.2(14) . . ?
C69 C70 C71 118.7(16) . . ?
C69 C70 H70 120.7 . . ?
C71 C70 H70 120.7 . . ?
N7 C71 C70 125.3(16) . . ?
N7 C71 H71 117.4 . . ?
C70 C71 H71 117.4 . . ?
N12 C72 N10 124.6(14) . . ?
N12 C72 C69 119.8(14) . . ?
N10 C72 C69 115.5(15) . . ?
N8 C73 C74 123.0(16) . . ?
N8 C73 H73 118.5 . . ?
C74 C73 H73 118.5 . . ?
C75 C74 C73 116.8(16) . . ?
C75 C74 H74 121.6 . . ?
C73 C74 H74 121.6 . . ?
C76 C75 C74 118.9(16) . . ?
C76 C75 C78 120.7(13) . . ?
C74 C75 C78 120.4(14) . . ?
C77 C76 C75 119.4(16) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
N8 C77 C76 120.7(18) . . ?
N8 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
N11 C78 N10 125.0(14) . . ?
N11 C78 C75 119.9(12) . . ?
N10 C78 C75 115.1(13) . . ?
N9 C79 C80 123.7(15) . . ?
N9 C79 H79 118.1 . . ?
C80 C79 H79 118.1 . . ?
C79 C80 C81 120.1(15) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C82 C81 C80 116.0(15) . . ?
C82 C81 C84 122.8(15) . . ?
C80 C81 C84 121.2(13) . . ?
C83 C82 C81 121.0(15) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
N9 C83 C82 122.8(15) . . ?
N9 C83 H83 118.6 . . ?
C82 C83 H83 118.6 . . ?
N12 C84 N11 130.2(16) . . ?
N12 C84 C81 113.9(14) . . ?
N11 C84 C81 115.8(13) . . ?
N13 C85 C86 119.8(14) . . ?
N13 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C87 C86 C85 122.0(14) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C86 C87 C88 117.1(14) . . ?
C86 C87 C90 123.2(14) . . ?
C88 C87 C90 119.4(15) . . ?
C87 C88 C89 119.0(16) . . ?
C87 C88 H88 120.5 . . ?
C89 C88 H88 120.5 . . ?
N13 C89 C88 122.0(16) . . ?
N13 C89 H89 119.0 . . ?
C88 C89 H89 119.0 . . ?
N18 C90 N16 126.3(14) . . ?
N18 C90 C87 118.0(14) . . ?
N16 C90 C87 115.6(13) . . ?
C92 C91 N14 125.8(16) . . ?
C92 C91 H91 117.1 . . ?
N14 C91 H91 117.1 . . ?
C91 C92 C93 118.1(16) . . ?
C91 C92 H92 121.0 . . ?
C93 C92 H92 121.0 . . ?
C92 C93 C94 118.0(15) . . ?
C92 C93 C96 120.0(15) . . ?
C94 C93 C96 121.4(14) . . ?
C95 C94 C93 117.9(15) . . ?
C95 C94 H94 121.1 . . ?
C93 C94 H94 121.1 . . ?
N14 C95 C94 124.5(17) . . ?
N14 C95 H95 117.7 . . ?
C94 C95 H95 117.7 . . ?
N16 C96 N17 125.6(14) . . ?
N16 C96 C93 119.2(14) . . ?
N17 C96 C93 114.8(13) . . ?
N15 C97 C98 121.8(15) . . ?
N15 C97 H97 119.1 . . ?
C98 C97 H97 119.1 . . ?
C99 C98 C97 120.4(14) . . ?
C99 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C98 C99 C100 118.1(14) . . ?
C98 C99 C102 120.8(13) . . ?
C100 C99 C102 120.1(13) . . ?
C99 C100 C101 118.2(14) . . ?
C99 C100 H100 120.9 . . ?
C101 C100 H100 120.9 . . ?
N15 C101 C100 123.6(14) . . ?
N15 C101 H101 118.2 . . ?
C100 C101 H101 118.2 . . ?
N17 C102 N18 123.6(13) . . ?
N17 C102 C99 115.7(13) . . ?
N18 C102 C99 120.6(13) . . ?
O25 C1A C3A 122.3(19) . . ?
O25 C1A C2A 119.3(19) . . ?
C3A C1A C2A 116(2) . . ?
O26 C1B C2B 120.7(19) . . ?
O26 C1B C3B 117.4(18) . . ?
C2B C1B C3B 121(2) . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C1B C2B H2B4 109.5 . . ?
H2B1 C2B H2B4 141.1 . . ?
H2B2 C2B H2B4 56.3 . . ?
H2B3 C2B H2B4 56.3 . . ?
C1B C2B H2B5 109.5 . . ?
H2B1 C2B H2B5 56.3 . . ?
H2B2 C2B H2B5 141.1 . . ?
H2B3 C2B H2B5 56.3 . . ?
H2B4 C2B H2B5 109.5 . . ?
C1B C2B H2B6 109.5 . . ?
H2B1 C2B H2B6 56.3 . . ?
H2B2 C2B H2B6 56.3 . . ?
H2B3 C2B H2B6 141.1 . . ?
H2B4 C2B H2B6 109.5 . . ?
H2B5 C2B H2B6 109.5 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C2A H2A4 109.5 . . ?
H2A1 C2A H2A4 141.1 . . ?
H2A2 C2A H2A4 56.3 . . ?
H2A3 C2A H2A4 56.3 . . ?
C1A C2A H2A5 109.5 . . ?
H2A1 C2A H2A5 56.3 . . ?
H2A2 C2A H2A5 141.1 . . ?
H2A3 C2A H2A5 56.3 . . ?
H2A4 C2A H2A5 109.5 . . ?
C1A C2A H2A6 109.5 . . ?
H2A1 C2A H2A6 56.3 . . ?
H2A2 C2A H2A6 56.3 . . ?
H2A3 C2A H2A6 141.1 . . ?
H2A4 C2A H2A6 109.5 . . ?
H2A5 C2A H2A6 109.5 . . ?
C1B C3B H3B1 109.5 . . ?
C1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C1B C3B H3B4 109.5 . . ?
H3B1 C3B H3B4 141.1 . . ?
H3B2 C3B H3B4 56.3 . . ?
H3B3 C3B H3B4 56.3 . . ?
C1B C3B H3B5 109.5 . . ?
H3B1 C3B H3B5 56.3 . . ?
H3B2 C3B H3B5 141.1 . . ?
H3B3 C3B H3B5 56.3 . . ?
H3B4 C3B H3B5 109.5 . . ?
C1B C3B H3B6 109.5 . . ?
H3B1 C3B H3B6 56.3 . . ?
H3B2 C3B H3B6 56.3 . . ?
H3B3 C3B H3B6 141.1 . . ?
H3B4 C3B H3B6 109.5 . . ?
H3B5 C3B H3B6 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1A C3A H3A4 109.5 . . ?
H3A1 C3A H3A4 141.1 . . ?
H3A2 C3A H3A4 56.3 . . ?
H3A3 C3A H3A4 56.3 . . ?
C1A C3A H3A5 109.5 . . ?
H3A1 C3A H3A5 56.3 . . ?
H3A2 C3A H3A5 141.1 . . ?
H3A3 C3A H3A5 56.3 . . ?
H3A4 C3A H3A5 109.5 . . ?
C1A C3A H3A6 109.5 . . ?
H3A1 C3A H3A6 56.3 . . ?
H3A2 C3A H3A6 56.3 . . ?
H3A3 C3A H3A6 141.1 . . ?
H3A4 C3A H3A6 109.5 . . ?
H3A5 C3A H3A6 109.5 . . ?
C1C C6C C5C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C7C C1C C6C 118.9(10) . . ?
C7C C1C C2C 119.8(10) . . ?
C6C C1C C2C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C1C C7C H7C1 109.5 . . ?
C1C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C1C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C1C C7C H7C4 109.5 . . ?
H7C1 C7C H7C4 141.1 . . ?
H7C2 C7C H7C4 56.3 . . ?
H7C3 C7C H7C4 56.3 . . ?
C1C C7C H7C5 109.5 . . ?
H7C1 C7C H7C5 56.3 . . ?
H7C2 C7C H7C5 141.1 . . ?
H7C3 C7C H7C5 56.3 . . ?
H7C4 C7C H7C5 109.5 . . ?
C1C C7C H7C6 109.5 . . ?
H7C1 C7C H7C6 56.3 . . ?
H7C2 C7C H7C6 56.3 . . ?
H7C3 C7C H7C6 141.1 . . ?
H7C4 C7C H7C6 109.5 . . ?
H7C5 C7C H7C6 109.5 . . ?
C6D C1D C2D 117(4) . . ?
C6D C1D C7D 121(2) . . ?
C2D C1D C7D 121(2) . . ?
C3D C2D C1D 123(4) . . ?
C3D C2D H2D 118.7 . . ?
C1D C2D H2D 118.7 . . ?
C3D C4D C5D 123(4) . . ?
C3D C4D H4D 118.7 . . ?
C5D C4D H4D 118.7 . . ?
C4D C3D C2D 117(4) . . ?
C4D C3D H3D 121.3 . . ?
C2D C3D H3D 121.3 . . ?
C4D C5D C6D 117(4) . . ?
C4D C5D H5D 121.4 . . ?
C6D C5D H5D 121.4 . . ?
C1D C6D C5D 122(4) . . ?
C1D C6D H6D 118.8 . . ?
C5D C6D H6D 118.8 . . ?
C1D C7D H7D1 109.5 . . ?
C1D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C1D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C1D C7D H7D4 109.5 . . ?
H7D1 C7D H7D4 141.1 . . ?
H7D2 C7D H7D4 56.3 . . ?
H7D3 C7D H7D4 56.3 . . ?
C1D C7D H7D5 109.5 . . ?
H7D1 C7D H7D5 56.3 . . ?
H7D2 C7D H7D5 141.1 . . ?
H7D3 C7D H7D5 56.3 . . ?
H7D4 C7D H7D5 109.5 . . ?
C1D C7D H7D6 109.5 . . ?
H7D1 C7D H7D6 56.3 . . ?
H7D2 C7D H7D6 56.3 . . ?
H7D3 C7D H7D6 141.1 . . ?
H7D4 C7D H7D6 109.5 . . ?
H7D5 C7D H7D6 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
Re1 C1 1.857(15) . ?
Re1 C2 1.86(2) . ?
Re1 C3 1.906(17) . ?
Re1 O19 2.086(14) . ?
Re1 N1 2.203(17) . ?
Re1 N7 2.219(12) . ?
Re2 C6 1.87(3) . ?
Re2 C5 1.87(3) . ?
Re2 C4 1.89(2) . ?
Re2 O20 2.017(13) . ?
Re2 N2 2.119(14) . ?
Re2 N13 2.230(12) . ?
Re3 C9 1.858(18) . ?
Re3 C7 1.88(2) . ?
Re3 C8 1.90(3) . ?
Re3 O21 2.112(12) . ?
Re3 N3 2.178(16) . ?
Re3 N8 2.258(14) . ?
Re4 C10 1.85(3) . ?
Re4 C12 1.89(3) . ?
Re4 C11 1.89(3) . ?
Re4 O22 2.130(14) . ?
Re4 N4 2.132(15) . ?
Re4 N14 2.210(15) . ?
Re5 C13 1.88(2) . ?
Re5 C14 1.90(2) . ?
Re5 C15 1.91(2) . ?
Re5 O23 2.100(10) . ?
Re5 N5 2.152(15) . ?
Re5 N9 2.204(14) . ?
Re6 C16 1.87(2) . ?
Re6 C17 1.89(2) . ?
Re6 C18 1.94(2) . ?
Re6 O24 2.107(12) . ?
Re6 N6 2.129(13) . ?
Re6 N15 2.207(12) . ?
N1 C19 1.33(2) . ?
N1 C26 1.41(2) . ?
N2 C34 1.370(17) . ?
N2 C27 1.49(2) . ?
N3 C35 1.34(2) . ?
N3 C42 1.41(2) . ?
N4 C43 1.38(2) . ?
N4 C50 1.39(2) . ?
N5 C51 1.36(2) . ?
N5 C58 1.39(2) . ?
N6 C66 1.371(19) . ?
N6 C59 1.39(2) . ?
N7 C71 1.28(2) . ?
N7 C67 1.33(2) . ?
N8 C73 1.28(2) . ?
N8 C77 1.32(2) . ?
N9 C79 1.33(2) . ?
N9 C83 1.351(19) . ?
N10 C72 1.35(2) . ?
N10 C78 1.360(17) . ?
N11 C84 1.304(19) . ?
N11 C78 1.314(18) . ?
N12 C84 1.304(17) . ?
N12 C72 1.33(2) . ?
N13 C89 1.31(2) . ?
N13 C85 1.334(18) . ?
N14 C95 1.32(2) . ?
N14 C91 1.33(2) . ?
N15 C97 1.324(18) . ?
N15 C101 1.337(19) . ?
N16 C96 1.321(18) . ?
N16 C90 1.359(19) . ?
N17 C96 1.325(18) . ?
N17 C102 1.334(18) . ?
N18 C90 1.278(18) . ?
N18 C102 1.353(18) . ?
O1 C1 1.162(15) . ?
O2 C2 1.18(2) . ?
O3 C3 1.113(19) . ?
O4 C4 1.18(3) . ?
O5 C5 1.13(3) . ?
O6 C6 1.16(3) . ?
O7 C7 1.14(2) . ?
O8 C8 1.15(3) . ?
O9 C9 1.17(2) . ?
O10 C10 1.18(3) . ?
O11 C11 1.16(2) . ?
O12 C12 1.16(3) . ?
O13 C13 1.15(2) . ?
O14 C14 1.14(2) . ?
O15 C15 1.14(2) . ?
O16 C16 1.18(2) . ?
O17 C17 1.14(2) . ?
O18 C18 1.09(2) . ?
O19 C28 1.25(3) . ?
O20 C25 1.181(19) . ?
O21 C44 1.22(2) . ?
O22 C41 1.22(2) . ?
O23 C60 1.220(17) . ?
O24 C57 1.172(19) . ?
C19 C24 1.35(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.41(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.33(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.46(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.45(3) . ?
C25 C26 1.43(2) . ?
C26 C27 1.38(2) . ?
C27 C28 1.37(3) . ?
C28 C29 1.36(3) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C35 C36 1.36(3) . ?
C35 C40 1.39(3) . ?
C36 C37 1.37(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.34(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.30(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.44(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.38(3) . ?
C41 C42 1.42(3) . ?
C42 C43 1.37(2) . ?
C43 C44 1.43(2) . ?
C44 C45 1.44(2) . ?
C45 C50 1.36(2) . ?
C45 C46 1.39(2) . ?
C46 C47 1.36(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.36(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.40(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(2) . ?
C49 H49 0.9500 . ?
C51 C56 1.36(2) . ?
C51 C52 1.40(2) . ?
C52 C53 1.41(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.43(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.33(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.39(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.46(2) . ?
C57 C58 1.45(2) . ?
C58 C59 1.38(2) . ?
C59 C60 1.46(2) . ?
C60 C61 1.40(2) . ?
C61 C62 1.40(2) . ?
C61 C66 1.44(2) . ?
C62 C63 1.36(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.36(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.36(2) . ?
C65 H65 0.9500 . ?
C67 C68 1.40(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.37(2) . ?
C68 H68 0.9500 . ?
C69 C70 1.36(2) . ?
C69 C72 1.45(2) . ?
C70 C71 1.38(2) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 C74 1.39(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.38(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.38(2) . ?
C75 C78 1.48(2) . ?
C76 C77 1.37(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C79 C80 1.34(2) . ?
C79 H79 0.9500 . ?
C80 C81 1.40(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.36(2) . ?
C81 C84 1.52(2) . ?
C82 C83 1.35(2) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C85 C86 1.37(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.36(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.38(2) . ?
C87 C90 1.50(2) . ?
C88 C89 1.39(2) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C91 C92 1.33(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.38(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.39(2) . ?
C93 C96 1.47(2) . ?
C94 C95 1.36(2) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C97 C98 1.39(2) . ?
C97 H97 0.9500 . ?
C98 C99 1.37(2) . ?
C98 H98 0.9500 . ?
C99 C100 1.37(2) . ?
C99 C102 1.46(2) . ?
C100 C101 1.39(2) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
O25 C1A 1.222(17) . ?
C1A C3A 1.413(18) . ?
C1A C2A 1.437(18) . ?
C1B O26 1.244(19) . ?
C1B C2B 1.397(19) . ?
C1B C3B 1.431(19) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C2B H2B4 0.9800 . ?
C2B H2B5 0.9800 . ?
C2B H2B6 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C2A H2A4 0.9800 . ?
C2A H2A5 0.9800 . ?
C2A H2A6 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C3B H3B4 0.9800 . ?
C3B H3B5 0.9800 . ?
C3B H3B6 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C3A H3A4 0.9800 . ?
C3A H3A5 0.9800 . ?
C3A H3A6 0.9800 . ?
C6C C1C 1.3900 . ?
C6C C5C 1.3900 . ?
C6C H6C 0.9500 . ?
C1C C7C 1.19(5) . ?
C1C C2C 1.3900 . ?
C2C C3C 1.3900 . ?
C2C H2C 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C7C H7C4 0.9800 . ?
C7C H7C5 0.9800 . ?
C7C H7C6 0.9800 . ?
C1D C6D 1.35(2) . ?
C1D C2D 1.36(2) . ?
C1D C7D 1.41(12) . ?
C2D C3D 1.35(3) . ?
C2D H2D 0.9500 . ?
C4D C3D 1.35(3) . ?
C4D C5D 1.35(3) . ?
C4D H4D 0.9500 . ?
C3D H3D 0.9500 . ?
C5D C6D 1.36(3) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C7D H7D4 0.9800 . ?
C7D H7D5 0.9800 . ?
C7D H7D6 0.9800 . ?
