#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/23/7012346.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_7012346
loop_
_publ_author_name
'David Farrell'
'Karsten Gloe'
'Kerstin Gloe'
'Gudrun Goretzki'
'Vickie McKee'
'Jane Nelson'
'Mark Nieuwenhuyzen'
'Ibolya Pál'
'Holger Stephan'
'Raewyn M. Town'
'Kathrin Wichmann'
_publ_section_title
;
 Towards promising oxoanion extractants: azacages and open-chain
 counterparts
;
_journal_issue                   10
_journal_name_full               'Dalton Trans.'
_journal_page_first              1961
_journal_page_last               1968
_journal_paper_doi               10.1039/b210289g
_journal_year                    2003
_chemical_formula_sum            'C33 H59 Cl N11 O25.5 Re5'
_chemical_formula_weight         1984.36
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.9119(18)
_cell_length_b                   12.3210(7)
_cell_length_c                   27.4541(16)
_cell_measurement_temperature    153(2)
_cell_volume                     10456.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            96679
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    11.678
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7440
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.146
_refine_diff_density_min         -4.702
_refine_diff_density_rms         0.353
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         18419
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1131P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                16018
_reflns_number_total             18419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210289g.txt
_cod_data_source_block           r3reo4am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_original_formula_sum        'C33 H59 Cl N11 O25.50 Re5'
_cod_database_code               7012346
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'
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 0.99024(2) 0.14102(6) 0.66569(3) 0.01618(16) Uani 1 1 d D . .
O11 O 1.0007(4) 0.0104(10) 0.6524(5) 0.025(3) Uani 1 1 d D . .
O12 O 0.9371(4) 0.1713(11) 0.6569(5) 0.025(3) Uani 1 1 d D . .
O13 O 1.0214(4) 0.2272(11) 0.6328(5) 0.023(3) Uani 1 1 d D . .
O14 O 0.9998(5) 0.1571(10) 0.7258(4) 0.023(3) Uani 1 1 d D . .
Re2 Re 0.94398(2) -0.01114(6) 0.53725(3) 0.01400(16) Uani 1 1 d . . .
O21 O 0.9144(4) -0.0731(11) 0.5818(5) 0.021(3) Uani 1 1 d U . .
O22 O 0.9897(4) -0.0864(11) 0.5253(5) 0.025(3) Uani 1 1 d U . .
O23 O 0.9138(5) 0.0007(11) 0.4854(5) 0.025(3) Uani 1 1 d . . .
O24 O 0.9590(5) 0.1124(11) 0.5585(5) 0.026(3) Uani 1 1 d . . .
Re3 Re 0.63511(2) 0.37449(6) 0.69576(3) 0.01641(16) Uani 1 1 d . . .
O31 O 0.5913(4) 0.4575(12) 0.6858(5) 0.025(3) Uani 1 1 d . . .
O32 O 0.6438(5) 0.3678(12) 0.7583(5) 0.028(3) Uani 1 1 d . . .
O33 O 0.6806(4) 0.4272(11) 0.6683(5) 0.024(3) Uani 1 1 d . . .
O34 O 0.6249(5) 0.2463(12) 0.6728(5) 0.030(3) Uani 1 1 d . . .
Re4 Re 0.77968(3) 0.46796(6) 0.48869(3) 0.01928(17) Uani 1 1 d . . .
O41 O 0.8281(5) 0.5031(12) 0.4641(6) 0.034(4) Uani 1 1 d . . .
O42 O 0.7714(4) 0.5187(11) 0.5471(5) 0.024(3) Uani 1 1 d . . .
O43 O 0.7378(5) 0.5066(11) 0.4500(6) 0.030(3) Uani 1 1 d U . .
O44 O 0.7779(5) 0.3275(13) 0.4944(5) 0.034(4) Uani 1 1 d . . .
Re5 Re 0.89306(3) 0.85597(7) 0.77764(3) 0.0273(2) Uani 1 1 d . . .
O51 O 0.9006(5) 0.8957(15) 0.7199(6) 0.043(4) Uani 1 1 d . . .
O52 O 0.9153(10) 0.9424(16) 0.8136(8) 0.089(9) Uani 1 1 d . . .
O53 O 0.8416(8) 0.831(5) 0.7871(9) 0.19(2) Uani 1 1 d . . .
O54 O 0.9159(14) 0.7392(19) 0.7861(8) 0.150(18) Uani 1 1 d . . .
Re6 Re 0.70732(3) 0.10434(7) 0.71448(3) 0.02213(18) Uani 1 1 d . . .
O61 O 0.7273(4) 0.2326(10) 0.7024(5) 0.019(3) Uani 1 1 d U . .
O62 O 0.6945(5) 0.0402(12) 0.6614(6) 0.038(4) Uani 1 1 d . . .
O63 O 0.7466(5) 0.0318(13) 0.7431(6) 0.034(4) Uani 1 1 d . . .
O64 O 0.6630(4) 0.1078(10) 0.7529(5) 0.020(3) Uani 1 1 d U . .
Re7 Re 0.91092(3) 0.50520(7) 0.69888(3) 0.0279(2) Uani 1 1 d . . .
O71 O 0.9012(6) 0.6404(12) 0.6845(7) 0.046(5) Uani 1 1 d . . .
O72 O 0.9240(6) 0.4879(13) 0.7590(6) 0.042(4) Uani 1 1 d . . .
O73 O 0.8679(5) 0.4262(13) 0.6846(6) 0.042(4) Uani 1 1 d . . .
O74 O 0.9543(6) 0.462(2) 0.6641(8) 0.072(7) Uani 1 1 d . . .
Re8 Re 0.91489(4) 1.25504(11) 0.90173(5) 0.0586(3) Uani 1 1 d . . .
O81 O 0.8889(6) 1.3398(14) 0.8715(7) 0.046(4) Uani 1 1 d . . .
O82 O 0.9285(5) 1.1648(14) 0.8611(6) 0.040(4) Uani 1 1 d . . .
O83 O 0.8897(8) 1.198(2) 0.9369(8) 0.077(7) Uani 1 1 d . . .
O84 O 0.9578(7) 1.3044(17) 0.9232(7) 0.060(5) Uani 1 1 d U . .
Re9 Re 0.79460(5) 0.83236(13) 0.46631(7) 0.0797(5) Uani 1 1 d . . .
O91 O 0.8290(6) 0.7775(16) 0.4291(7) 0.058(5) Uani 1 1 d U . .
O92 O 0.7661(7) 0.7335(17) 0.4847(10) 0.081(7) Uani 1 1 d . . .
O93 O 0.7683(7) 0.9153(16) 0.4373(10) 0.077(7) Uani 1 1 d . . .
O94 O 0.8262(9) 0.891(2) 0.5122(11) 0.096(8) Uani 1 1 d U . .
Re10 Re 0.64791(16) 0.9980(3) 0.52296(14) 0.0799(10) Uani 0.50 1 d PD A 1
O101 O 0.6282(11) 0.946(3) 0.4713(9) 0.055(10) Uiso 0.50 1 d PD A 1
O102 O 0.6147(8) 1.0926(19) 0.5432(10) 0.031(7) Uiso 0.50 1 d PD A 1
O103 O 0.6551(14) 0.898(3) 0.5636(13) 0.087(15) Uiso 0.50 1 d PD A 1
O104 O 0.6953(8) 1.063(3) 0.5086(14) 0.061(11) Uiso 0.50 1 d PD A 1
Re1' Re 0.67866(16) 0.9897(3) 0.52180(14) 0.0799(10) Uani 0.50 1 d PD B 2
O10# O 0.7111(12) 1.087(3) 0.4986(16) 0.086(15) Uiso 0.50 1 d PD B 2
O10' O 0.6501(11) 0.931(3) 0.4781(11) 0.062(11) Uiso 0.50 1 d PD B 2
O10@ O 0.7083(16) 0.903(4) 0.5551(18) 0.16(3) Uiso 0.50 1 d PD B 2
O10? O 0.6411(11) 1.058(3) 0.5575(14) 0.090(15) Uiso 0.50 1 d PD B 2
Cl11 Cl 1.04017(15) 0.7241(4) 0.92172(17) 0.0213(10) Uani 1 1 d . . .
O114 O 1.0172(4) 0.6302(10) 0.9341(5) 0.022(3) Uani 1 1 d . . .
O113 O 1.0224(4) 0.7704(10) 0.8765(5) 0.020(3) Uani 1 1 d . . .
O112 O 1.0372(8) 0.8023(14) 0.9604(7) 0.065(6) Uani 1 1 d . . .
O111 O 1.0850(5) 0.6885(14) 0.9129(7) 0.045(4) Uani 1 1 d . . .
O1W O 0.7489(11) 0.919(2) 0.5663(10) 0.108(10) Uani 1 1 d . . .
O2W O 0.8128(6) 0.4616(15) 0.8840(7) 0.050(5) Uani 1 1 d . . .
O3W O 0.8290(6) 0.5561(17) 0.7860(8) 0.065(6) Uani 1 1 d . . .
N1 N 1.0610(5) 1.0119(11) 0.8434(6) 0.015(3) Uani 1 1 d . . .
N2 N 1.0555(5) 0.4622(11) 0.8138(5) 0.015(3) Uani 1 1 d . . .
C2C C 1.0264(6) 1.0829(17) 0.8566(6) 0.020(4) Uani 1 1 d . . .
H2CA H 1.0044 1.0829 0.8304 0.025 Uiso 1 1 calc R . .
H2CB H 1.0377 1.1577 0.8598 0.025 Uiso 1 1 calc R . .
C2B C 1.1049(6) 1.0609(15) 0.8619(7) 0.018(4) Uani 1 1 d . . .
H2BA H 1.1137 1.1200 0.8395 0.022 Uiso 1 1 calc R . .
H2BB H 1.1001 1.0935 0.8944 0.022 Uiso 1 1 calc R . .
C2A C 1.0635(6) 0.9951(14) 0.7899(7) 0.015(4) Uani 1 1 d U . .
H2AA H 1.0922 0.9652 0.7811 0.018 Uiso 1 1 calc R . .
H2AB H 1.0598 1.0652 0.7728 0.018 Uiso 1 1 calc R . .
C3B C 1.1395(6) 0.9848(14) 0.8654(7) 0.016(4) Uani 1 1 d . . .
H3BA H 1.1664 1.0238 0.8741 0.019 Uiso 1 1 calc R . .
H3BB H 1.1440 0.9503 0.8332 0.019 Uiso 1 1 calc R . .
C3C C 1.0058(5) 1.0502(16) 0.9028(7) 0.017(4) Uani 1 1 d U . .
H3CA H 1.0283 1.0220 0.9251 0.021 Uiso 1 1 calc R . .
H3CB H 0.9927 1.1150 0.9182 0.021 Uiso 1 1 calc R . .
C3A C 1.0286(6) 0.9178(16) 0.7751(7) 0.021(4) Uani 1 1 d U . .
H3AA H 1.0003 0.9555 0.7758 0.025 Uiso 1 1 calc R . .
H3AB H 1.0274 0.8569 0.7986 0.025 Uiso 1 1 calc R . .
N4C N 0.9728(6) 0.9684(13) 0.8965(5) 0.023(4) Uani 1 1 d . . .
H4C1 H 0.9859 0.9043 0.8877 0.028 Uiso 1 1 calc R . .
H4C2 H 0.9550 0.9890 0.8713 0.028 Uiso 1 1 calc R . .
N4B N 1.1304(5) 0.8937(12) 0.9047(6) 0.019(3) Uani 1 1 d . . .
H4B1 H 1.1122 0.9215 0.9281 0.023 Uiso 1 1 calc R . .
H4B2 H 1.1162 0.8370 0.8898 0.023 Uiso 1 1 calc R . .
N4A N 1.0371(5) 0.8732(12) 0.7236(6) 0.015(3) Uani 1 1 d U . .
H4A1 H 1.0376 0.9297 0.7017 0.019 Uiso 1 1 calc R . .
H4A2 H 1.0636 0.8396 0.7228 0.019 Uiso 1 1 calc R . .
C5B C 1.1689(8) 0.8518(17) 0.9284(8) 0.035(5) Uani 1 1 d . . .
H5BA H 1.1599 0.8047 0.9558 0.042 Uiso 1 1 calc R . .
H5BB H 1.1853 0.9135 0.9423 0.042 Uiso 1 1 calc R . .
C5C C 0.9453(6) 0.9485(17) 0.9413(7) 0.025(5) Uani 1 1 d . . .
H5CA H 0.9643 0.9242 0.9683 0.030 Uiso 1 1 calc R . .
H5CB H 0.9317 1.0176 0.9513 0.030 Uiso 1 1 calc R . .
C5A C 1.0037(6) 0.7963(16) 0.7098(8) 0.025(5) Uani 1 1 d . . .
H5AA H 0.9770 0.8364 0.7012 0.030 Uiso 1 1 calc R . .
H5AB H 0.9970 0.7490 0.7380 0.030 Uiso 1 1 calc R . .
C6B C 1.1995(5) 0.7861(13) 0.8948(6) 0.011(3) Uani 1 1 d U . .
C6A C 1.0171(7) 0.7265(17) 0.6673(9) 0.030(5) Uani 1 1 d U . .
C6C C 0.9102(10) 0.8641(17) 0.9334(9) 0.043(7) Uani 1 1 d . . .
C7B C 1.2363(7) 0.8234(17) 0.8764(7) 0.027(5) Uani 1 1 d . . .
H7BA H 1.2455 0.8954 0.8830 0.033 Uiso 1 1 calc R . .
C7C C 0.8680(6) 0.8815(16) 0.9390(6) 0.018(4) Uani 1 1 d U . .
H7CA H 0.8582 0.9511 0.9489 0.022 Uiso 1 1 calc R . .
C7A C 1.0084(10) 0.752(2) 0.6208(8) 0.045(7) Uani 1 1 d . . .
H7AA H 0.9901 0.8126 0.6140 0.054 Uiso 1 1 calc R . .
C8B C 1.2617(7) 0.7532(18) 0.8463(9) 0.032(5) Uani 1 1 d . . .
H8BA H 1.2892 0.7763 0.8350 0.038 Uiso 1 1 calc R . .
C8C C 0.8399(6) 0.8045(17) 0.9311(7) 0.022(4) Uani 1 1 d U . .
H8CA H 0.8100 0.8188 0.9357 0.027 Uiso 1 1 calc R . .
C8A C 1.0250(8) 0.6943(19) 0.5833(10) 0.047(7) Uani 1 1 d . . .
H8AA H 1.0211 0.7164 0.5505 0.056 Uiso 1 1 calc R . .
C9A C 1.0492(9) 0.5967(17) 0.5954(9) 0.037(6) Uani 1 1 d . . .
H9AA H 1.0598 0.5497 0.5707 0.045 Uiso 1 1 calc R . .
C9C C 0.8532(7) 0.7002(18) 0.9158(8) 0.031(5) Uani 1 1 d . . .
H9CA H 0.8334 0.6415 0.9124 0.037 Uiso 1 1 calc R . .
C9B C 1.2470(6) 0.6578(15) 0.8346(8) 0.021(4) Uani 1 1 d . . .
H9BA H 1.2620 0.6119 0.8126 0.026 Uiso 1 1 calc R . .
C10A C 1.0563(6) 0.5746(15) 0.6437(7) 0.021(4) Uani 1 1 d U . .
C10C C 0.8981(6) 0.6892(15) 0.9058(6) 0.016(4) Uani 1 1 d U . .
C10B C 1.2062(6) 0.6248(15) 0.8572(8) 0.020(4) Uani 1 1 d . . .
N11A N 1.0415(6) 0.6332(13) 0.6814(6) 0.024(4) Uani 1 1 d . . .
N11C N 0.9271(5) 0.7669(12) 0.9129(6) 0.021(3) Uani 1 1 d . . .
N11B N 1.1841(5) 0.6890(15) 0.8850(5) 0.021(4) Uani 1 1 d . . .
C12B C 1.1886(7) 0.5118(17) 0.8521(9) 0.029(5) Uani 1 1 d . . .
H12A H 1.1975 0.4801 0.8205 0.034 Uiso 1 1 calc R . .
H12B H 1.1996 0.4649 0.8786 0.034 Uiso 1 1 calc R . .
C12A C 1.0868(6) 0.4830(17) 0.6589(8) 0.025(4) Uani 1 1 d U . .
H12C H 1.0797 0.4169 0.6399 0.030 Uiso 1 1 calc R . .
H12D H 1.1169 0.5039 0.6510 0.030 Uiso 1 1 calc R . .
C12C C 0.9149(6) 0.5847(17) 0.8888(8) 0.026(5) Uani 1 1 d . . .
H12E H 0.8919 0.5456 0.8709 0.031 Uiso 1 1 calc R . .
H12F H 0.9233 0.5399 0.9172 0.031 Uiso 1 1 calc R . .
N13C N 0.9543(5) 0.5999(12) 0.8554(5) 0.015(3) Uani 1 1 d . . .
H13A H 0.9446 0.6290 0.8266 0.018 Uiso 1 1 calc R . .
H13B H 0.9720 0.6508 0.8696 0.018 Uiso 1 1 calc R . .
N13A N 1.0836(5) 0.4575(12) 0.7126(6) 0.017(3) Uani 1 1 d . . .
H13C H 1.1075 0.4176 0.7213 0.021 Uiso 1 1 calc R . .
H13D H 1.0847 0.5219 0.7295 0.021 Uiso 1 1 calc R . .
N13B N 1.1409(5) 0.5202(13) 0.8547(6) 0.021(4) Uani 1 1 d . . .
H13E H 1.1308 0.5511 0.8264 0.025 Uiso 1 1 calc R . .
H13F H 1.1335 0.5654 0.8801 0.025 Uiso 1 1 calc R . .
C14B C 1.1186(6) 0.4093(15) 0.8621(7) 0.016(4) Uani 1 1 d U . .
H14A H 1.1279 0.3576 0.8365 0.019 Uiso 1 1 calc R . .
H14B H 1.1263 0.3787 0.8942 0.019 Uiso 1 1 calc R . .
C14C C 0.9814(6) 0.5027(15) 0.8434(8) 0.021(4) Uani 1 1 d U . .
H14C H 0.9918 0.4682 0.8738 0.025 Uiso 1 1 calc R . .
H14D H 0.9639 0.4489 0.8252 0.025 Uiso 1 1 calc R . .
C14A C 1.0450(7) 0.3983(17) 0.7280(7) 0.027(5) Uani 1 1 d U . .
H14E H 1.0194 0.4459 0.7241 0.032 Uiso 1 1 calc R . .
H14F H 1.0410 0.3346 0.7065 0.032 Uiso 1 1 calc R . .
C15C C 1.0179(6) 0.5365(14) 0.8141(8) 0.019(4) Uani 1 1 d . . .
H15A H 1.0178 0.6024 0.7961 0.022 Uiso 1 1 calc R . .
C15A C 1.0471(7) 0.3610(16) 0.7788(8) 0.026(4) Uani 1 1 d . . .
H15B H 1.0707 0.3075 0.7825 0.031 Uiso 1 1 calc R . .
H15C H 1.0195 0.3253 0.7877 0.031 Uiso 1 1 calc R . .
C15B C 1.0700(6) 0.4284(15) 0.8590(7) 0.016(4) Uani 1 1 d . . .
H15D H 1.0549 0.3602 0.8677 0.020 Uiso 1 1 calc R . .
H15E H 1.0619 0.4838 0.8835 0.020 Uiso 1 1 calc R . .
C2E C 0.7654(6) 0.5721(15) 0.6707(6) 0.018(4) Uani 1 1 d U . .
H2EA H 0.7957 0.5457 0.6698 0.022 Uiso 1 1 calc R . .
H2EB H 0.7485 0.5278 0.6475 0.022 Uiso 1 1 calc R . .
C2F C 0.7991(7) 0.7469(15) 0.6791(7) 0.025(5) Uani 1 1 d . . .
H2FA H 0.8194 0.6937 0.6937 0.031 Uiso 1 1 calc R . .
H2FB H 0.7868 0.7914 0.7058 0.031 Uiso 1 1 calc R . .
C2D C 0.7241(7) 0.7433(15) 0.6548(7) 0.025(4) Uani 1 1 d . . .
H2DA H 0.7284 0.8204 0.6461 0.030 Uiso 1 1 calc R . .
H2DB H 0.7126 0.7408 0.6884 0.030 Uiso 1 1 calc R . .
C3F C 0.8245(5) 0.8229(14) 0.6421(6) 0.012(3) Uani 1 1 d U . .
H3FA H 0.8039 0.8510 0.6174 0.015 Uiso 1 1 calc R . .
H3FB H 0.8365 0.8858 0.6600 0.015 Uiso 1 1 calc R . .
N3 N 0.7646(4) 0.6899(11) 0.6538(5) 0.010(3) Uani 1 1 d U . .
C3E C 0.7471(6) 0.5537(15) 0.7229(7) 0.021(4) Uani 1 1 d . . .
H3EA H 0.7591 0.6082 0.7458 0.025 Uiso 1 1 calc R . .
H3EB H 0.7152 0.5601 0.7229 0.025 Uiso 1 1 calc R . .
C3D C 0.6903(6) 0.6940(16) 0.6201(7) 0.023(4) Uani 1 1 d . . .
H3DA H 0.6825 0.6207 0.6320 0.028 Uiso 1 1 calc R . .
H3DB H 0.6639 0.7393 0.6210 0.028 Uiso 1 1 calc R . .
N4 N 0.8389(5) 0.2151(11) 0.6140(5) 0.011(3) Uani 1 1 d U . .
N4E N 0.7598(5) 0.4476(12) 0.7372(5) 0.015(3) Uani 1 1 d U . .
H4E1 H 0.7895 0.4437 0.7362 0.018 Uiso 1 1 calc R . .
H4E2 H 0.7492 0.3991 0.7146 0.018 Uiso 1 1 calc R . .
N4D N 0.7054(6) 0.6853(14) 0.5690(6) 0.027(4) Uani 1 1 d U . .
H4D1 H 0.7179 0.7501 0.5600 0.032 Uiso 1 1 calc R . .
H4D2 H 0.7264 0.6326 0.5672 0.032 Uiso 1 1 calc R . .
N4F N 0.8584(6) 0.7680(13) 0.6181(6) 0.024(4) Uani 1 1 d . . .
H4F1 H 0.8765 0.7398 0.6416 0.029 Uiso 1 1 calc R . .
H4F2 H 0.8741 0.8186 0.6010 0.029 Uiso 1 1 calc R . .
C5F C 0.8466(6) 0.6764(16) 0.5833(7) 0.021(4) Uani 1 1 d U . .
H5FA H 0.8350 0.6145 0.6022 0.025 Uiso 1 1 calc R . .
H5FB H 0.8235 0.7017 0.5610 0.025 Uiso 1 1 calc R . .
C5D C 0.6704(8) 0.658(2) 0.5336(8) 0.040(6) Uani 1 1 d . . .
H5DA H 0.6491 0.7186 0.5330 0.048 Uiso 1 1 calc R . .
H5DB H 0.6830 0.6522 0.5006 0.048 Uiso 1 1 calc R . .
C5E C 0.7447(7) 0.4115(17) 0.7880(8) 0.031(5) Uani 1 1 d . . .
H5EA H 0.7135 0.3927 0.7871 0.037 Uiso 1 1 calc R . .
H5EB H 0.7488 0.4712 0.8116 0.037 Uiso 1 1 calc R . .
C6E C 0.7711(6) 0.3130(16) 0.8033(7) 0.020(4) Uani 1 1 d U . .
C6D C 0.6478(6) 0.5572(15) 0.5454(7) 0.018(4) Uani 1 1 d U . .
C6F C 0.8843(6) 0.6384(15) 0.5537(7) 0.021(4) Uani 1 1 d . . .
C7F C 0.9031(6) 0.7003(17) 0.5179(7) 0.020(4) Uani 1 1 d U . .
H7FA H 0.8924 0.7710 0.5112 0.024 Uiso 1 1 calc R . .
C7E C 0.7576(6) 0.2473(16) 0.8414(6) 0.020(4) Uani 1 1 d . . .
H7EA H 0.7296 0.2574 0.8549 0.024 Uiso 1 1 calc R . .
C7D C 0.6014(7) 0.556(2) 0.5521(8) 0.033(5) Uani 1 1 d . . .
H7DA H 0.5849 0.6215 0.5519 0.039 Uiso 1 1 calc R . .
C8F C 0.9380(7) 0.6594(16) 0.4915(8) 0.028(5) Uani 1 1 d . . .
H8FA H 0.9502 0.6996 0.4654 0.034 Uiso 1 1 calc R . .
C8D C 0.5817(8) 0.453(2) 0.5590(8) 0.045(7) Uani 1 1 d . . .
H8DA H 0.5511 0.4461 0.5599 0.054 Uiso 1 1 calc R . .
C8E C 0.7813(8) 0.176(2) 0.8580(9) 0.049(8) Uani 1 1 d . . .
H8EA H 0.7735 0.1413 0.8876 0.059 Uiso 1 1 calc R . .
C9E C 0.8210(6) 0.1439(15) 0.8334(7) 0.022(4) Uani 1 1 d . . .
H9EA H 0.8383 0.0842 0.8434 0.026 Uiso 1 1 calc R . .
C9F C 0.9548(7) 0.5547(19) 0.5049(7) 0.029(5) Uani 1 1 d . . .
H9FA H 0.9795 0.5249 0.4892 0.035 Uiso 1 1 calc R . .
C9D C 0.6072(7) 0.363(2) 0.5642(7) 0.033(5) Uani 1 1 d . . .
H9DA H 0.5945 0.2936 0.5692 0.039 Uiso 1 1 calc R . .
C10E C 0.8306(6) 0.2077(15) 0.7949(7) 0.018(4) Uani 1 1 d . . .
C10F C 0.9332(5) 0.4983(15) 0.5421(7) 0.016(4) Uani 1 1 d . . .
C10D C 0.6526(7) 0.3747(19) 0.5622(8) 0.032(5) Uani 1 1 d . . .
N11F N 0.8998(5) 0.5420(13) 0.5672(6) 0.017(3) Uani 1 1 d U . .
N11D N 0.6707(5) 0.4662(14) 0.5511(5) 0.020(4) Uani 1 1 d . . .
N11E N 0.8073(5) 0.2949(12) 0.7806(5) 0.016(3) Uani 1 1 d . . .
C12F C 0.9496(7) 0.3932(17) 0.5590(8) 0.028(5) Uani 1 1 d U . .
H12G H 0.9721 0.4054 0.5841 0.034 Uiso 1 1 calc R . .
H12H H 0.9632 0.3545 0.5314 0.034 Uiso 1 1 calc R . .
C12E C 0.8743(6) 0.1995(17) 0.7665(7) 0.020(4) Uani 1 1 d U . .
H12I H 0.8934 0.2606 0.7758 0.025 Uiso 1 1 calc R . .
H12J H 0.8891 0.1309 0.7751 0.025 Uiso 1 1 calc R . .
C12D C 0.6813(5) 0.2771(16) 0.5675(7) 0.019(4) Uani 1 1 d U . .
H12K H 0.6871 0.2447 0.5351 0.023 Uiso 1 1 calc R . .
H12L H 0.6671 0.2218 0.5881 0.023 Uiso 1 1 calc R . .
N13E N 0.8659(5) 0.2027(11) 0.7134(6) 0.017(3) Uani 1 1 d U . .
H13G H 0.8598 0.2731 0.7046 0.020 Uiso 1 1 calc R . .
H13H H 0.8907 0.1824 0.6973 0.020 Uiso 1 1 calc R . .
N13D N 0.7243(4) 0.3149(12) 0.5914(5) 0.013(3) Uani 1 1 d . . .
H13I H 0.7344 0.3749 0.5750 0.015 Uiso 1 1 calc R . .
H13J H 0.7188 0.3354 0.6230 0.015 Uiso 1 1 calc R . .
N13F N 0.9133(6) 0.3219(15) 0.5807(6) 0.030(4) Uani 1 1 d . . .
H13K H 0.9255 0.2600 0.5935 0.036 Uiso 1 1 calc R . .
H13L H 0.9004 0.3590 0.6058 0.036 Uiso 1 1 calc R . .
C14E C 0.8306(5) 0.1334(14) 0.6970(7) 0.016(4) Uani 1 1 d U . .
H14G H 0.8026 0.1690 0.7040 0.019 Uiso 1 1 calc R . .
H14H H 0.8315 0.0637 0.7149 0.019 Uiso 1 1 calc R . .
C14F C 0.8801(6) 0.2906(16) 0.5455(7) 0.022(4) Uani 1 1 d U . .
H14I H 0.8601 0.3523 0.5399 0.027 Uiso 1 1 calc R . .
H14J H 0.8938 0.2719 0.5140 0.027 Uiso 1 1 calc R . .
C14D C 0.7586(6) 0.2302(14) 0.5915(6) 0.013(4) Uani 1 1 d U . .
H14K H 0.7650 0.2072 0.5577 0.016 Uiso 1 1 calc R . .
H14L H 0.7487 0.1660 0.6101 0.016 Uiso 1 1 calc R . .
C15F C 0.8553(6) 0.1954(16) 0.5641(7) 0.022(4) Uani 1 1 d . . .
H15F H 0.8743 0.1306 0.5643 0.026 Uiso 1 1 calc R . .
H15G H 0.8307 0.1805 0.5421 0.026 Uiso 1 1 calc R . .
C15D C 0.7987(6) 0.2772(15) 0.6147(6) 0.014(4) Uani 1 1 d U . .
H15H H 0.7978 0.3467 0.6297 0.017 Uiso 1 1 calc R . .
C15E C 0.8346(6) 0.1118(15) 0.6412(7) 0.021(4) Uani 1 1 d U . .
H15I H 0.8603 0.0658 0.6349 0.025 Uiso 1 1 calc R . .
H15J H 0.8087 0.0722 0.6297 0.025 Uiso 1 1 calc R . .
Cl12 Cl 1.13681(13) 0.7393(3) 0.76089(16) 0.0146(8) Uani 1 1 d . . .
O121 O 1.1217(4) 0.7845(11) 0.7169(5) 0.024(3) Uani 1 1 d . . .
O122 O 1.1739(5) 0.7953(13) 0.7768(5) 0.033(3) Uani 1 1 d . . .
O123 O 1.1450(6) 0.6227(11) 0.7570(6) 0.041(4) Uani 1 1 d . . .
O124 O 1.1041(5) 0.7499(17) 0.7969(6) 0.048(5) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
O11 Re1 O13 112.0(7) . . ?
O11 Re1 O14 106.9(6) . . ?
O13 Re1 O14 110.3(6) . . ?
O11 Re1 O12 111.4(6) . . ?
O13 Re1 O12 109.7(6) . . ?
O14 Re1 O12 106.4(6) . . ?
O24 Re2 O21 107.6(6) . . ?
O24 Re2 O23 111.1(6) . . ?
O21 Re2 O23 110.0(7) . . ?
O24 Re2 O22 108.9(7) . . ?
O21 Re2 O22 109.6(6) . . ?
O23 Re2 O22 109.6(7) . . ?
O31 Re3 O33 110.5(6) . . ?
O31 Re3 O34 109.9(7) . . ?
O33 Re3 O34 109.6(7) . . ?
O31 Re3 O32 107.8(6) . . ?
O33 Re3 O32 108.9(7) . . ?
O34 Re3 O32 110.1(7) . . ?
O41 Re4 O43 110.1(7) . . ?
O41 Re4 O44 108.5(7) . . ?
O43 Re4 O44 107.7(7) . . ?
O41 Re4 O42 113.8(7) . . ?
O43 Re4 O42 110.8(7) . . ?
O44 Re4 O42 105.7(7) . . ?
O52 Re5 O54 108.3(15) . . ?
O52 Re5 O53 116.2(18) . . ?
O54 Re5 O53 104(3) . . ?
O52 Re5 O51 109.1(11) . . ?
O54 Re5 O51 109.6(11) . . ?
O53 Re5 O51 109.9(12) . . ?
O62 Re6 O63 108.5(8) . . ?
O62 Re6 O61 110.1(7) . . ?
O63 Re6 O61 108.4(6) . . ?
O62 Re6 O64 110.4(7) . . ?
O63 Re6 O64 107.3(7) . . ?
O61 Re6 O64 112.1(6) . . ?
O73 Re7 O72 109.7(8) . . ?
O73 Re7 O74 107.7(10) . . ?
O72 Re7 O74 108.2(9) . . ?
O73 Re7 O71 111.2(8) . . ?
O72 Re7 O71 112.3(8) . . ?
O74 Re7 O71 107.6(11) . . ?
O83 Re8 O84 113.4(13) . . ?
O83 Re8 O81 114.3(11) . . ?
O84 Re8 O81 112.0(10) . . ?
O83 Re8 O82 105.5(12) . . ?
O84 Re8 O82 107.6(10) . . ?
O81 Re8 O82 103.1(9) . . ?
O93 Re9 O92 112.6(11) . . ?
O93 Re9 O91 107.4(12) . . ?
O92 Re9 O91 104.1(12) . . ?
O93 Re9 O94 113.3(13) . . ?
O92 Re9 O94 113.5(13) . . ?
O91 Re9 O94 105.1(12) . . ?
O102 Re10 O103 112.2(16) . . ?
O102 Re10 O101 109.3(14) . . ?
O103 Re10 O101 109.3(16) . . ?
O102 Re10 O104 106.2(14) . . ?
O103 Re10 O104 112.4(17) . . ?
O101 Re10 O104 107.2(15) . . ?
O10' Re1' O10@ 114(2) . . ?
O10' Re1' O10# 110.7(17) . . ?
O10@ Re1' O10# 109.5(19) . . ?
O10' Re1' O10? 105.4(16) . . ?
O10@ Re1' O10? 111.4(19) . . ?
O10# Re1' O10? 105.5(17) . . ?
O1W O10@ Re1' 124(4) . . ?
O114 Cl11 O112 110.1(11) . . ?
O114 Cl11 O111 105.7(9) . . ?
O112 Cl11 O111 112.3(12) . . ?
O114 Cl11 O113 109.6(8) . . ?
O112 Cl11 O113 109.8(11) . . ?
O111 Cl11 O113 109.2(10) . . ?
C2C N1 C2A 112.1(15) . . ?
C2C N1 C2B 109.2(14) . . ?
C2A N1 C2B 109.1(13) . . ?
C15B N2 C15C 115.9(15) . . ?
C15B N2 C15A 111.0(14) . . ?
C15C N2 C15A 111.0(15) . . ?
N1 C2C C3C 112.0(16) . . ?
C3B C2B N1 114.7(15) . . ?
N1 C2A C3A 108.5(15) . . ?
C2B C3B N4B 112.2(15) . . ?
N4C C3C C2C 113.2(16) . . ?
C2A C3A N4A 110.7(15) . . ?
C3C N4C C5C 114.4(15) . . ?
C5B N4B C3B 114.3(16) . . ?
C5A N4A C3A 110.6(15) . . ?
N4B C5B C6B 114.7(17) . . ?
C6C C5C N4C 113.3(17) . . ?
N4A C5A C6A 112.2(16) . . ?
N11B C6B C7B 123.2(17) . . ?
N11B C6B C5B 112.1(16) . . ?
C7B C6B C5B 124.7(18) . . ?
C7A C6A N11A 124(2) . . ?
C7A C6A C5A 123(2) . . ?
N11A C6A C5A 113.2(19) . . ?
C7C C6C N11C 123(2) . . ?
C7C C6C C5C 125.0(19) . . ?
N11C C6C C5C 112(2) . . ?
C6B C7B C8B 118.8(19) . . ?
C8C C7C C6C 121.1(19) . . ?
C6A C7A C8A 121(2) . . ?
C9B C8B C7B 120(2) . . ?
C7C C8C C9C 121.2(18) . . ?
C7A C8A C9A 117(2) . . ?
C10A C9A C8A 118(2) . . ?
C8C C9C C10C 115.3(19) . . ?
C8B C9B C10B 116.5(18) . . ?
N11A C10A C9A 125.7(19) . . ?
N11A C10A C12A 113.5(17) . . ?
C9A C10A C12A 120.6(19) . . ?
N11C C10C C9C 124.3(18) . . ?
N11C C10C C12C 116.1(16) . . ?
C9C C10C C12C 119.5(17) . . ?
N11B C10B C9B 122.4(17) . . ?
N11B C10B C12B 115.4(18) . . ?
C9B C10B C12B 122.1(18) . . ?
C10A N11A C6A 113.9(17) . . ?
C10C N11C C6C 114.7(18) . . ?
C6B N11B C10B 119.0(16) . . ?
N13B C12B C10B 107.0(16) . . ?
N13A C12A C10A 112.3(15) . . ?
C10C C12C N13C 111.4(16) . . ?
C14C N13C C12C 118.6(14) . . ?
C14A N13A C12A 116.1(15) . . ?
C12B N13B C14B 112.9(15) . . ?
C15B C14B N13B 107.2(15) . . ?
C15C C14C N13C 109.3(15) . . ?
C15A C14A N13A 113.4(16) . . ?
C14C C15C N2 115.9(15) . . ?
C14A C15A N2 109.5(16) . . ?
N2 C15B C14B 114.6(15) . . ?
N3 C2E C3E 114.4(15) . . ?
N3 C2F C3F 109.9(15) . . ?
N3 C2D C3D 114.0(15) . . ?
N4F C3F C2F 112.5(15) . . ?
C2D N3 C2F 114.6(15) . . ?
C2D N3 C2E 116.8(14) . . ?
C2F N3 C2E 107.5(13) . . ?
N4E C3E C2E 106.7(14) . . ?
N4D C3D C2D 113.6(16) . . ?
C15D N4 C15F 113.0(14) . . ?
C15D N4 C15E 111.7(14) . . ?
C15F N4 C15E 110.8(15) . . ?
C3E N4E C5E 115.6(14) . . ?
C5D N4D C3D 113.8(17) . . ?
C3F N4F C5F 118.0(15) . . ?
C6F C5F N4F 112.7(15) . . ?
C6D C5D N4D 113.0(17) . . ?
N4E C5E C6E 108.6(16) . . ?
N11E C6E C7E 121.3(18) . . ?
N11E C6E C5E 117.8(16) . . ?
C7E C6E C5E 120.8(17) . . ?
N11D C6D C7D 120.5(19) . . ?
N11D C6D C5D 119.1(18) . . ?
C7D C6D C5D 120.4(19) . . ?
N11F C6F C7F 122.8(18) . . ?
N11F C6F C5F 114.1(17) . . ?
C7F C6F C5F 123.0(18) . . ?
C6F C7F C8F 119.9(19) . . ?
C8E C7E C6E 121(2) . . ?
C8D C7D C6D 116(2) . . ?
C7F C8F C9F 118.1(19) . . ?
C9D C8D C7D 119(2) . . ?
C7E C8E C9E 122(2) . . ?
C10E C9E C8E 113.0(18) . . ?
C10F C9F C8F 117.2(19) . . ?
C8D C9D C10D 119(2) . . ?
N11E C10E C9E 124.8(17) . . ?
N11E C10E C12E 111.6(15) . . ?
C9E C10E C12E 123.0(17) . . ?
N11F C10F C9F 122.5(18) . . ?
N11F C10F C12F 116.9(17) . . ?
C9F C10F C12F 120.2(17) . . ?
N11D C10D C9D 122(2) . . ?
N11D C10D C12D 117.6(19) . . ?
C9D C10D C12D 120(2) . . ?
C6F N11F C10F 119.1(16) . . ?
C10D N11D C6D 121.9(17) . . ?
C6E N11E C10E 117.2(15) . . ?
C10F C12F N13F 112.0(17) . . ?
N13E C12E C10E 109.8(14) . . ?
C10D C12D N13D 107.9(16) . . ?
C14E N13E C12E 114.7(15) . . ?
C14D N13D C12D 113.6(13) . . ?
C14F N13F C12F 113.9(15) . . ?
N13E C14E C15E 110.1(15) . . ?
C15F C14F N13F 109.9(16) . . ?
N13D C14D C15D 108.5(14) . . ?
C14F C15F N4 111.4(15) . . ?
N4 C15D C14D 119.5(15) . . ?
N4 C15E C14E 110.8(15) . . ?
O122 Cl12 O121 110.0(9) . . ?
O122 Cl12 O124 108.7(10) . . ?
O121 Cl12 O124 108.9(9) . . ?
O122 Cl12 O123 111.2(10) . . ?
O121 Cl12 O123 112.5(9) . . ?
O124 Cl12 O123 105.3(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
Re1 O11 1.681(12) . ?
Re1 O13 1.695(12) . ?
Re1 O14 1.688(12) . ?
Re1 O12 1.702(12) . ?
Re2 O24 1.695(13) . ?
Re2 O21 1.709(13) . ?
Re2 O23 1.707(13) . ?
Re2 O22 1.723(13) . ?
Re3 O31 1.719(14) . ?
Re3 O33 1.722(12) . ?
Re3 O34 1.729(15) . ?
Re3 O32 1.741(14) . ?
Re4 O41 1.698(15) . ?
Re4 O43 1.741(15) . ?
Re4 O44 1.739(16) . ?
Re4 O42 1.739(13) . ?
Re5 O52 1.61(2) . ?
Re5 O54 1.619(18) . ?
Re5 O53 1.64(2) . ?
Re5 O51 1.677(16) . ?
Re6 O62 1.704(14) . ?
Re6 O63 1.700(14) . ?
Re6 O61 1.729(12) . ?
Re6 O64 1.730(13) . ?
Re7 O73 1.695(14) . ?
Re7 O72 1.713(17) . ?
Re7 O74 1.728(19) . ?
Re7 O71 1.738(15) . ?
Re8 O83 1.43(2) . ?
Re8 O84 1.57(2) . ?
Re8 O81 1.556(18) . ?
Re8 O82 1.630(17) . ?
Re9 O93 1.53(2) . ?
Re9 O92 1.59(2) . ?
Re9 O91 1.62(2) . ?
Re9 O94 1.75(3) . ?
Re10 O102 1.649(18) . ?
Re10 O103 1.68(2) . ?
Re10 O101 1.671(19) . ?
Re10 O104 1.72(2) . ?
Re1' O10' 1.657(19) . ?
Re1' O10@ 1.68(2) . ?
Re1' O10# 1.69(2) . ?
Re1' O10? 1.74(2) . ?
O10@ O1W 1.30(5) . ?
Cl11 O114 1.400(14) . ?
Cl11 O112 1.436(17) . ?
Cl11 O111 1.473(16) . ?
Cl11 O113 1.472(13) . ?
N1 C2C 1.43(2) . ?
N1 C2A 1.48(2) . ?
N1 C2B 1.57(2) . ?
N2 C15B 1.38(2) . ?
N2 C15C 1.48(2) . ?
N2 C15A 1.60(2) . ?
C2C C3C 1.47(3) . ?
C2B C3B 1.43(3) . ?
C2A C3A 1.50(3) . ?
C3B N4B 1.58(2) . ?
C3C N4C 1.44(2) . ?
C3A N4A 1.54(2) . ?
N4C C5C 1.51(2) . ?
N4B C5B 1.45(3) . ?
N4A C5A 1.45(2) . ?
C5B C6B 1.55(3) . ?
C5C C6C 1.52(3) . ?
C5A C6A 1.51(3) . ?
C6B N11B 1.32(2) . ?
C6B C7B 1.33(3) . ?
C6A C7A 1.34(3) . ?
C6A N11A 1.43(3) . ?
C6C C7C 1.33(3) . ?
C6C N11C 1.42(3) . ?
C7B C8B 1.43(3) . ?
C7C C8C 1.31(3) . ?
C7A C8A 1.36(4) . ?
C8B C9B 1.30(3) . ?
C8C C9C 1.41(3) . ?
C8A C9A 1.45(3) . ?
C9A C10A 1.37(3) . ?
C9C C10C 1.42(3) . ?
C9B C10B 1.46(3) . ?
C10A N11A 1.34(3) . ?
C10A C12A 1.53(3) . ?
C10C N11C 1.33(2) . ?
C10C C12C 1.47(3) . ?
C10B N11B 1.29(3) . ?
C10B C12B 1.50(3) . ?
C12B N13B 1.48(3) . ?
C12A N13A 1.51(3) . ?
C12C N13C 1.53(2) . ?
N13C C14C 1.50(2) . ?
N13A C14A 1.46(3) . ?
N13B C14B 1.54(2) . ?
C14B C15B 1.52(2) . ?
C14C C15C 1.45(3) . ?
C14A C15A 1.47(3) . ?
C2E N3 1.52(2) . ?
C2E C3E 1.56(3) . ?
C2F N3 1.45(2) . ?
C2F C3F 1.59(2) . ?
C2D N3 1.41(2) . ?
C2D C3D 1.54(3) . ?
C3F N4F 1.41(2) . ?
C3E N4E 1.42(2) . ?
C3D N4D 1.48(3) . ?
N4 C15D 1.46(2) . ?
N4 C15F 1.48(2) . ?
N4 C15E 1.48(2) . ?
N4E C5E 1.54(3) . ?
N4D C5D 1.49(3) . ?
N4F C5F 1.52(2) . ?
C5F C6F 1.50(3) . ?
C5D C6D 1.47(3) . ?
C5E C6E 1.52(3) . ?
C6E N11E 1.30(2) . ?
C6E C7E 1.39(3) . ?
C6D N11D 1.34(2) . ?
C6D C7D 1.44(3) . ?
C6F N11F 1.33(3) . ?
C6F C7F 1.37(3) . ?
C7F C8F 1.39(3) . ?
C7E C8E 1.23(3) . ?
C7D C8D 1.43(4) . ?
C8F C9F 1.44(3) . ?
C8D C9D 1.36(3) . ?
C8E C9E 1.46(3) . ?
C9E C10E 1.35(3) . ?
C9F C10F 1.41(3) . ?
C9D C10D 1.41(3) . ?
C10E N11E 1.35(2) . ?
C10E C12E 1.56(2) . ?
C10F N11F 1.35(2) . ?
C10F C12F 1.47(3) . ?
C10D N11D 1.30(3) . ?
C10D C12D 1.50(3) . ?
C12F N13F 1.54(3) . ?
C12E N13E 1.48(2) . ?
C12D N13D 1.55(2) . ?
N13E C14E 1.46(2) . ?
N13D C14D 1.49(2) . ?
N13F C14F 1.46(2) . ?
C14E C15E 1.56(3) . ?
C14F C15F 1.49(3) . ?
C14D C15D 1.51(2) . ?
Cl12 O122 1.408(16) . ?
Cl12 O121 1.411(14) . ?
Cl12 O124 1.419(15) . ?
Cl12 O123 1.462(13) . ?
