#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/53/7025361.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_7025361
loop_
_publ_author_name
'Karadas, Ferdi'
'Avendano, Carolina'
'Hilfiger, Matthew G.'
'Prosvirin, Andrey V.'
'Dunbar, Kim R.'
_publ_section_title
;
 Use of a rhenium cyanide nanomagnet as a building block for new clusters
 and extended networks.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4968
_journal_page_last               4977
_journal_paper_doi               10.1039/b927242a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum
'C151.33 H120 Cl2.67 Li0 Mn2.67 N18.67 O0.67 P8 Re2.67'
_chemical_formula_weight         3196.00
_chemical_name_common            'ReMn TCNQ'
_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                90.764(5)
_cell_angle_beta                 97.408(5)
_cell_angle_gamma                102.736(5)
_cell_formula_units_Z            3
_cell_length_a                   17.514(3)
_cell_length_b                   18.087(3)
_cell_length_c                   38.106(7)
_cell_measurement_temperature    110(2)
_cell_volume                     11665(4)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            133941
_diffrn_reflns_theta_full        23.59
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4788
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .06
_refine_diff_density_max         5.416
_refine_diff_density_min         -2.923
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2495
_refine_ls_number_reflns         32306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1156
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1787P)²+611.2092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3090
_refine_ls_wR_factor_ref         0.3566
_reflns_number_gt                22590
_reflns_number_total             32306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927242a.txt
_cod_data_source_block           c:\compound5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        11665(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025361
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
Re4 Re 0.43527(5) 0.62879(5) 0.79438(2) 0.032 Uani 1 1 d .
Re3 Re 0.67996(5) 0.29511(5) 0.82036(2) 0.037 Uani 1 1 d .
Re2 Re 0.78142(5) 0.62333(5) 0.67434(2) 0.030 Uani 1 1 d .
Re1 Re 0.38879(5) 0.30754(5) 0.63968(2) 0.030 Uani 1 1 d .
Mn3 Mn 0.39915(18) 0.33501(17) 0.77675(8) 0.032 Uani 1 1 d .
Mn2 Mn 0.47830(18) 0.60098(17) 0.66233(8) 0.032 Uani 1 1 d .
Mn1 Mn 0.68857(19) 0.32925(19) 0.68392(8) 0.038 Uani 1 1 d .
Mn4 Mn 0.71340(19) 0.57942(19) 0.80200(8) 0.038 Uani 1 1 d .
P2 P 0.2482(3) 0.2963(3) 0.62379(13) 0.034 Uani 1 1 d .
P8 P 0.6727(4) 0.2877(4) 0.88328(16) 0.047 Uani 1 1 d .
P10 P 0.4552(4) 0.7651(3) 0.80007(15) 0.041 Uani 1 1 d .
P7 P 0.8145(3) 0.2819(4) 0.83380(16) 0.041 Uani 1 1 d .
P4 P 0.8048(3) 0.6310(3) 0.61337(13) 0.031 Uani 1 1 d .
P11 P 0.4120(3) 0.6342(3) 0.85519(14) 0.037 Uani 1 1 d .
P6 P 0.9180(3) 0.6187(3) 0.68946(13) 0.034 Uani 1 1 d .
P9 P 0.6423(3) 0.1582(3) 0.81705(15) 0.040 Uani 1 1 d .
P3 P 0.3943(3) 0.3050(3) 0.57643(13) 0.028 Uani 1 1 d .
P12 P 0.2962(3) 0.6238(3) 0.77690(14) 0.035 Uani 1 1 d .
P5 P 0.8234(3) 0.7599(3) 0.67591(14) 0.037 Uani 1 1 d .
C5 C 0.6609(11) 0.6211(10) 0.6617(5) 0.025 Uani 1 1 d .
P1 P 0.3606(4) 0.1706(3) 0.63635(14) 0.039 Uani 1 1 d .
N5 N 0.5975(10) 0.6155(9) 0.6573(4) 0.036 Uani 1 1 d .
C9 C 0.7170(12) 0.4158(12) 0.8219(5) 0.033 Uani 1 1 d .
C11 C 0.4094(10) 0.5099(10) 0.7882(5) 0.023 Uani 1 1 d .
C4 C 0.7504(10) 0.5030(10) 0.6759(4) 0.020 Uani 1 1 d .
N1 N 0.5751(10) 0.3247(10) 0.6603(5) 0.039 Uani 1 1 d .
C2 C 0.4136(10) 0.4268(10) 0.6467(4) 0.019 Uani 1 1 d .
N11 N 0.3977(11) 0.4479(11) 0.7825(5) 0.044 Uani 1 1 d .
N4 N 0.7367(10) 0.4431(10) 0.6821(4) 0.036 Uani 1 1 d .
C138 C 0.9541(11) 0.5385(11) 0.6729(5) 0.028 Uani 1 1 d .
C6 C 0.7601(10) 0.6215(9) 0.7264(4) 0.019 Uani 1 1 d .
N8 N 0.5066(11) 0.3223(11) 0.8024(5) 0.045 Uani 1 1 d .
N6 N 0.7448(11) 0.6205(11) 0.7546(5) 0.045 Uani 1 1 d .
N17 N 0.4198(11) 0.6641(11) 0.6255(5) 0.045 Uani 1 1 d .
N2 N 0.4255(10) 0.4876(9) 0.6528(4) 0.034 Uani 1 1 d .
N3 N 0.3953(10) 0.3105(10) 0.7246(5) 0.041 Uani 1 1 d .
C10 C 0.4573(10) 0.6306(10) 0.7421(4) 0.020 Uani 1 1 d .
C12 C 0.5531(11) 0.6209(10) 0.8076(5) 0.027 Uani 1 1 d .
C87 C 0.4607(13) 0.4545(12) 0.5674(6) 0.041 Uani 1 1 d .
H87 H 0.4924 0.4499 0.5885 0.049 Uiso 1 1 calc R
N21 N 0.3012(11) 0.2634(10) 0.7940(5) 0.041 Uani 1 1 d .
C45 C 0.2433(12) 0.2288(12) 0.8024(5) 0.035 Uani 1 1 d .
C75 C 0.2202(13) 0.3477(12) 0.6881(6) 0.039 Uani 1 1 d .
H75 H 0.2626 0.3872 0.6852 0.047 Uiso 1 1 calc R
C29 C 0.4569(12) 0.9363(11) 0.5384(5) 0.033 Uani 1 1 d .
C30 C 0.3743(13) 0.9143(12) 0.5345(6) 0.040 Uani 1 1 d .
H30 H 0.3444 0.9442 0.5218 0.048 Uiso 1 1 calc R
C214 C 0.2237(13) 0.5411(12) 0.7879(6) 0.040 Uani 1 1 d .
C109 C 0.7160(13) 0.4891(12) 0.5899(6) 0.039 Uani 1 1 d .
H109 H 0.6851 0.4968 0.6070 0.046 Uiso 1 1 calc R
C108 C 0.7817(12) 0.5427(12) 0.5850(5) 0.035 Uani 1 1 d .
C62 C 0.4449(13) 0.1251(13) 0.6455(6) 0.042 Uani 1 1 d .
C86 C 0.4047(11) 0.3945(11) 0.5532(5) 0.029 Uani 1 1 d .
C28 C 0.5002(12) 0.8936(11) 0.5584(5) 0.033 Uani 1 1 d .
H28 H 0.5551 0.9084 0.5616 0.039 Uiso 1 1 calc R
C74 C 0.1924(12) 0.2919(12) 0.6611(5) 0.034 Uani 1 1 d .
C44 C 0.1747(13) 0.1896(13) 0.8126(6) 0.044 Uani 1 1 d .
C208 C 0.3979(12) 0.5450(12) 0.8789(6) 0.038 Uani 1 1 d .
C63 C 0.4949(13) 0.1463(13) 0.6762(6) 0.042 Uani 1 1 d .
H63 H 0.4845 0.1826 0.6913 0.050 Uiso 1 1 calc R
N7 N 0.6774(11) 0.3053(10) 0.7360(5) 0.044 Uani 1 1 d .
C220 C 0.2646(12) 0.6242(12) 0.7288(5) 0.036 Uani 1 1 d .
C1 C 0.5103(11) 0.3151(11) 0.6525(5) 0.029 Uani 1 1 d .
C92 C 0.4735(11) 0.2721(11) 0.5595(5) 0.030 Uani 1 1 d .
C114 C 0.7493(13) 0.6908(12) 0.5842(6) 0.039 Uani 1 1 d .
C7 C 0.6827(12) 0.2977(12) 0.7653(6) 0.036 Uani 1 1 d .
C26 C 0.3819(13) 0.8051(12) 0.5697(6) 0.039 Uani 1 1 d .
C97 C 0.4908(12) 0.2843(12) 0.5251(5) 0.035 Uani 1 1 d .
H97 H 0.4588 0.3081 0.5099 0.043 Uiso 1 1 calc R
C133 C 0.9096(14) 0.5579(13) 0.7548(6) 0.046 Uani 1 1 d .
H133 H 0.8678 0.5226 0.7424 0.055 Uiso 1 1 calc R
N10 N 0.4710(10) 0.6283(10) 0.7145(5) 0.038 Uani 1 1 d .
C132 C 0.9522(12) 0.6166(12) 0.7375(6) 0.038 Uani 1 1 d .
C190 C 0.4408(13) 0.8218(13) 0.7607(6) 0.042 Uani 1 1 d .
C81 C 0.2571(14) 0.4338(12) 0.5900(6) 0.042 Uani 1 1 d .
H81 H 0.3113 0.4415 0.5966 0.051 Uiso 1 1 calc R
C98 C 0.3144(13) 0.1332(12) 0.5921(6) 0.040 Uani 1 1 d .
H98A H 0.3560 0.1320 0.5777 0.049 Uiso 1 1 calc R
H98B H 0.2862 0.0812 0.5940 0.049 Uiso 1 1 calc R
C210 C 0.4388(13) 0.4285(13) 0.8932(6) 0.041 Uani 1 1 d .
H210 H 0.4728 0.3963 0.8910 0.050 Uiso 1 1 calc R
C126 C 0.8687(14) 0.8155(14) 0.7164(7) 0.051 Uani 1 1 d .
C38 C 0.1545(13) 0.2058(13) 0.8467(6) 0.043 Uani 1 1 d .
C8 C 0.5660(12) 0.3102(11) 0.8089(5) 0.032 Uani 1 1 d .
C95 C 0.6014(13) 0.2293(12) 0.5336(6) 0.039 Uani 1 1 d .
H95 H 0.6440 0.2159 0.5250 0.047 Uiso 1 1 calc R
C91 C 0.3571(13) 0.4004(13) 0.5213(6) 0.042 Uani 1 1 d .
H91 H 0.3183 0.3592 0.5112 0.051 Uiso 1 1 calc R
C143 C 0.9055(14) 0.4820(13) 0.6501(6) 0.045 Uani 1 1 d .
H143 H 0.8547 0.4859 0.6410 0.053 Uiso 1 1 calc R
C31 C 0.3369(14) 0.8501(13) 0.5488(6) 0.045 Uani 1 1 d .
H31 H 0.2820 0.8354 0.5451 0.054 Uiso 1 1 calc R
C3 C 0.3870(11) 0.3079(11) 0.6942(5) 0.030 Uani 1 1 d .
C100 C 0.3024(12) 0.2441(12) 0.5526(6) 0.039 Uani 1 1 d .
H10A H 0.2665 0.2766 0.5453 0.047 Uiso 1 1 calc R
H10B H 0.3156 0.2234 0.5312 0.047 Uiso 1 1 calc R
C216 C 0.1843(13) 0.4244(13) 0.8179(6) 0.046 Uani 1 1 d .
H216 H 0.1979 0.3899 0.8341 0.055 Uiso 1 1 calc R
C141 C 1.0086(15) 0.4121(15) 0.6544(7) 0.055 Uani 1 1 d .
H141 H 1.0273 0.3702 0.6480 0.067 Uiso 1 1 calc R
C93 C 0.5249(12) 0.2354(11) 0.5818(5) 0.033 Uani 1 1 d .
H93 H 0.5163 0.2256 0.6050 0.040 Uiso 1 1 calc R
C150 C 0.8643(14) 0.3387(14) 0.7703(6) 0.052 Uani 1 1 d .
H150 H 0.8409 0.3783 0.7755 0.062 Uiso 1 1 calc R
C96 C 0.5531(12) 0.2627(12) 0.5127(6) 0.039 Uani 1 1 d .
H96 H 0.5619 0.2715 0.4895 0.047 Uiso 1 1 calc R
C94 C 0.5882(13) 0.2144(13) 0.5684(6) 0.044 Uani 1 1 d .
H94 H 0.6215 0.1903 0.5828 0.052 Uiso 1 1 calc R
C33 C 0.3830(12) 0.6953(12) 0.6071(6) 0.038 Uani 1 1 d .
C104 C 0.8988(14) 0.7915(13) 0.6467(6) 0.046 Uani 1 1 d .
H10C H 0.8723 0.8031 0.6241 0.056 Uiso 1 1 calc R
H10D H 0.9332 0.8384 0.6569 0.056 Uiso 1 1 calc R
C219 C 0.1443(14) 0.5295(14) 0.7710(7) 0.052 Uani 1 1 d .
H219 H 0.1309 0.5648 0.7552 0.062 Uiso 1 1 calc R
C27 C 0.4638(12) 0.8283(12) 0.5739(5) 0.036 Uani 1 1 d .
H27 H 0.4944 0.8000 0.5872 0.044 Uiso 1 1 calc R
N9 N 0.7327(11) 0.4754(11) 0.8192(5) 0.049 Uani 1 1 d .
C188 C 0.3084(15) 0.7344(14) 0.8323(7) 0.053 Uani 1 1 d .
C89 C 0.4258(15) 0.5307(15) 0.5201(7) 0.055 Uani 1 1 d .
H89 H 0.4325 0.5767 0.5090 0.066 Uiso 1 1 calc R
C105 C 0.9850(15) 0.7015(14) 0.6741(7) 0.053 Uani 1 1 d .
H10E H 0.9976 0.7413 0.6926 0.064 Uiso 1 1 calc R
H10F H 1.0339 0.6872 0.6707 0.064 Uiso 1 1 calc R
N25 N 0.8106(12) 0.6519(11) 0.8356(5) 0.050 Uani 1 1 d .
C142 C 0.9346(15) 0.4183(14) 0.6408(7) 0.053 Uani 1 1 d .
H142 H 0.9028 0.3804 0.6253 0.064 Uiso 1 1 calc R
C209 C 0.4422(13) 0.4948(12) 0.8730(6) 0.040 Uani 1 1 d .
H209 H 0.4754 0.5035 0.8556 0.048 Uiso 1 1 calc R
C39 C 0.2065(14) 0.2599(13) 0.8712(6) 0.048 Uani 1 1 d .
H39 H 0.2556 0.2833 0.8651 0.058 Uiso 1 1 calc R
C117 C 0.6637(14) 0.7776(13) 0.5463(6) 0.048 Uani 1 1 d .
H117 H 0.6342 0.8084 0.5341 0.058 Uiso 1 1 calc R
C68 C 0.2978(15) 0.1142(14) 0.6656(7) 0.054 Uani 1 1 d .
C149 C 0.8672(14) 0.2787(14) 0.7951(6) 0.049 Uani 1 1 d .
C187 C 0.2655(14) 0.7050(13) 0.7957(6) 0.046 Uani 1 1 d .
H18A H 0.2736 0.7461 0.7795 0.055 Uiso 1 1 calc R
H18B H 0.2093 0.6904 0.7971 0.055 Uiso 1 1 calc R
C79 C 0.1263(13) 0.2358(13) 0.6661(6) 0.043 Uani 1 1 d .
H79 H 0.1042 0.1996 0.6479 0.051 Uiso 1 1 calc R
C110 C 0.6965(14) 0.4232(14) 0.5689(6) 0.048 Uani 1 1 d .
H110 H 0.6523 0.3862 0.5724 0.058 Uiso 1 1 calc R
C83 C 0.1451(16) 0.4802(16) 0.5641(7) 0.064 Uani 1 1 d .
H83 H 0.1236 0.5181 0.5532 0.077 Uiso 1 1 calc R
C213 C 0.3431(15) 0.5274(14) 0.9042(7) 0.053 Uani 1 1 d .
H213 H 0.3106 0.5603 0.9079 0.064 Uiso 1 1 calc R
C112 C 0.8048(15) 0.4652(14) 0.5374(7) 0.054 Uani 1 1 d .
H112 H 0.8343 0.4586 0.5194 0.064 Uiso 1 1 calc R
C225 C 0.2285(14) 0.6778(14) 0.7122(7) 0.051 Uani 1 1 d .
H225 H 0.2180 0.7169 0.7256 0.061 Uiso 1 1 calc R
C113 C 0.8257(15) 0.5318(14) 0.5596(6) 0.053 Uani 1 1 d .
H113 H 0.8705 0.5686 0.5566 0.063 Uiso 1 1 calc R
C152 C 0.9290(17) 0.2826(17) 0.7316(8) 0.070 Uani 1 1 d .
H152 H 0.9479 0.2826 0.7099 0.084 Uiso 1 1 calc R
C106 C 0.9523(14) 0.7343(14) 0.6392(6) 0.048 Uani 1 1 d .
C88 C 0.4714(15) 0.5241(14) 0.5507(7) 0.052 Uani 1 1 d .
H88 H 0.5099 0.5655 0.5607 0.062 Uiso 1 1 calc R
C222 C 0.2571(14) 0.5596(14) 0.6717(6) 0.049 Uani 1 1 d .
H222 H 0.2654 0.5197 0.6581 0.059 Uiso 1 1 calc R
C99 C 0.2067(13) 0.2072(12) 0.5972(6) 0.042 Uani 1 1 d .
H99A H 0.1910 0.1678 0.6135 0.050 Uiso 1 1 calc R
H99B H 0.1587 0.2135 0.5829 0.050 Uiso 1 1 calc R
C111 C 0.7396(15) 0.4102(15) 0.5430(7) 0.056 Uani 1 1 d .
H111 H 0.7254 0.3651 0.5293 0.067 Uiso 1 1 calc R
C90 C 0.3697(14) 0.4693(13) 0.5054(7) 0.049 Uani 1 1 d .
H90 H 0.3391 0.4742 0.4840 0.059 Uiso 1 1 calc R
C115 C 0.7895(14) 0.7483(13) 0.5653(6) 0.044 Uani 1 1 d .
H115 H 0.8440 0.7573 0.5656 0.052 Uiso 1 1 calc R
C217 C 0.1077(15) 0.4130(14) 0.8013(6) 0.052 Uani 1 1 d .
H217 H 0.0698 0.3705 0.8055 0.062 Uiso 1 1 calc R
C69 C 0.2661(14) 0.1457(14) 0.6917(6) 0.048 Uani 1 1 d .
H69 H 0.2788 0.1982 0.6952 0.057 Uiso 1 1 calc R
C32 C 0.3433(14) 0.7362(14) 0.5856(6) 0.049 Uani 1 1 d .
C102 C 0.2044(15) 0.1243(14) 0.5449(7) 0.053 Uani 1 1 d .
H10G H 0.1690 0.0864 0.5560 0.079 Uiso 1 1 calc R
H10H H 0.2358 0.1003 0.5316 0.079 Uiso 1 1 calc R
H10I H 0.1744 0.1519 0.5293 0.079 Uiso 1 1 calc R
C46 C 0.1218(16) 0.1360(15) 0.7898(7) 0.057 Uani 1 1 d .
C221 C 0.2794(15) 0.5652(15) 0.7082(7) 0.056 Uani 1 1 d .
H221 H 0.3042 0.5294 0.7192 0.067 Uiso 1 1 calc R
C173 C 0.6784(15) 0.1030(14) 0.7841(7) 0.052 Uani 1 1 d .
C119 C 0.6691(12) 0.6766(12) 0.5831(6) 0.038 Uani 1 1 d .
H119 H 0.6430 0.6368 0.5953 0.046 Uiso 1 1 calc R
C185 C 0.3881(15) 0.7930(15) 0.8293(7) 0.060 Uani 1 1 d .
H18C H 0.4171 0.8042 0.8529 0.072 Uiso 1 1 calc R
H18D H 0.3752 0.8398 0.8209 0.072 Uiso 1 1 calc R
C80 C 0.2096(13) 0.3680(12) 0.5984(6) 0.040 Uani 1 1 d .
C154 C 0.9072(15) 0.2242(15) 0.7866(7) 0.058 Uani 1 1 d .
H154 H 0.9138 0.1873 0.8028 0.070 Uiso 1 1 calc R
C82 C 0.2277(14) 0.4896(13) 0.5722(6) 0.046 Uani 1 1 d .
H82 H 0.2618 0.5327 0.5656 0.055 Uiso 1 1 calc R
C76 C 0.1875(14) 0.3465(14) 0.7184(6) 0.049 Uani 1 1 d .
H76 H 0.2078 0.3843 0.7361 0.059 Uiso 1 1 calc R
C191 C 0.4100(13) 0.7889(13) 0.7283(6) 0.044 Uani 1 1 d .
H191 H 0.3920 0.7365 0.7257 0.053 Uiso 1 1 calc R
C179 C 0.5387(15) 0.1179(14) 0.8083(7) 0.052 Uani 1 1 d .
C192 C 0.4050(13) 0.8332(13) 0.6989(6) 0.045 Uani 1 1 d .
H192 H 0.3868 0.8101 0.6765 0.055 Uiso 1 1 calc R
C120 C 0.7427(14) 0.8079(14) 0.6638(7) 0.050 Uani 1 1 d .
C134 C 0.9299(16) 0.5519(16) 0.7913(7) 0.063 Uani 1 1 d .
H134 H 0.9037 0.5115 0.8033 0.076 Uiso 1 1 calc R
C103 C 0.9081(13) 0.6708(13) 0.6109(6) 0.046 Uani 1 1 d .
H10J H 0.9357 0.6298 0.6126 0.055 Uiso 1 1 calc R
H10K H 0.9124 0.6913 0.5876 0.055 Uiso 1 1 calc R
C215 C 0.2421(14) 0.4876(12) 0.8106(6) 0.043 Uani 1 1 d .
H215 H 0.2938 0.4932 0.8215 0.051 Uiso 1 1 calc R
C212 C 0.3381(16) 0.4643(15) 0.9224(8) 0.063 Uani 1 1 d .
H212 H 0.3042 0.4542 0.9395 0.076 Uiso 1 1 calc R
C101 C 0.2563(12) 0.1767(12) 0.5721(6) 0.037 Uani 1 1 d .
C57 C 0.8602(15) 0.6863(14) 0.8533(7) 0.053 Uani 1 1 d .
C125 C 0.6822(15) 0.7920(15) 0.6846(7) 0.058 Uani 1 1 d .
H125 H 0.6847 0.7579 0.7025 0.070 Uiso 1 1 calc R
C139 C 1.0294(15) 0.5287(15) 0.6862(7) 0.055 Uani 1 1 d .
H139 H 1.0629 0.5655 0.7017 0.066 Uiso 1 1 calc R
C137 C 1.0139(14) 0.6700(14) 0.7548(6) 0.051 Uani 1 1 d .
H137 H 1.0430 0.7086 0.7428 0.061 Uiso 1 1 calc R
C77 C 0.1242(15) 0.2890(14) 0.7231(7) 0.056 Uani 1 1 d .
H77 H 0.1019 0.2878 0.7440 0.068 Uiso 1 1 calc R
C116 C 0.7426(14) 0.7931(14) 0.5452(7) 0.051 Uani 1 1 d .
H116 H 0.7660 0.8320 0.5317 0.061 Uiso 1 1 calc R
C65 C 0.5780(16) 0.0664(15) 0.6625(7) 0.057 Uani 1 1 d .
H65 H 0.6243 0.0492 0.6677 0.069 Uiso 1 1 calc R
C153 C 0.9373(16) 0.2228(16) 0.7552(7) 0.063 Uani 1 1 d .
H153 H 0.9621 0.1847 0.7495 0.075 Uiso 1 1 calc R
C146 C 0.6763(16) 0.1215(15) 0.8591(7) 0.059 Uani 1 1 d .
H14A H 0.6351 0.1183 0.8741 0.070 Uiso 1 1 calc R
H14B H 0.6817 0.0702 0.8545 0.070 Uiso 1 1 calc R
C135 C 0.9913(17) 0.6090(16) 0.8094(8) 0.066 Uani 1 1 d .
H135 H 1.0032 0.6079 0.8339 0.079 Uiso 1 1 calc R
C174 C 0.7222(14) 0.1345(14) 0.7593(6) 0.049 Uani 1 1 d .
H174 H 0.7364 0.1871 0.7589 0.059 Uiso 1 1 calc R
C224 C 0.2082(15) 0.6731(15) 0.6758(7) 0.057 Uani 1 1 d .
H224 H 0.1846 0.7096 0.6648 0.069 Uiso 1 1 calc R
C161 C 0.6968(16) 0.3768(15) 0.9097(7) 0.058 Uani 1 1 d .
C136 C 1.0315(18) 0.6631(17) 0.7926(8) 0.071 Uani 1 1 d .
H136 H 1.0728 0.6985 0.8053 0.085 Uiso 1 1 calc R
C78 C 0.0931(15) 0.2323(15) 0.6965(7) 0.055 Uani 1 1 d .
H78 H 0.0506 0.1931 0.6996 0.066 Uiso 1 1 calc R
C207 C 0.4681(16) 0.7419(15) 0.9137(7) 0.057 Uani 1 1 d .
H207 H 0.4159 0.7450 0.9142 0.068 Uiso 1 1 calc R
C121 C 0.7386(17) 0.8579(16) 0.6362(8) 0.065 Uani 1 1 d .
H121 H 0.7781 0.8685 0.6218 0.078 Uiso 1 1 calc R
C151 C 0.8956(14) 0.3371(14) 0.7399(7) 0.052 Uani 1 1 d .
H151 H 0.8932 0.3760 0.7243 0.063 Uiso 1 1 calc R
C67 C 0.4630(16) 0.0689(15) 0.6222(7) 0.060 Uani 1 1 d .
H67 H 0.4301 0.0518 0.6012 0.072 Uiso 1 1 calc R
C160 C 0.8740(17) 0.4139(16) 0.8773(7) 0.065 Uani 1 1 d .
H160 H 0.8220 0.4191 0.8750 0.078 Uiso 1 1 calc R
C131 C 0.8833(16) 0.7857(16) 0.7487(7) 0.060 Uani 1 1 d .
H131 H 0.8724 0.7332 0.7499 0.073 Uiso 1 1 calc R
C118 C 0.6270(15) 0.7219(14) 0.5635(6) 0.050 Uani 1 1 d .
H118 H 0.5723 0.7126 0.5626 0.060 Uiso 1 1 calc R
C85 C 0.1262(15) 0.3560(14) 0.5902(7) 0.052 Uani 1 1 d .
H85 H 0.0933 0.3119 0.5965 0.063 Uiso 1 1 calc R
C193 C 0.4257(17) 0.9066(17) 0.7025(8) 0.070 Uani 1 1 d .
H193 H 0.4202 0.9351 0.6826 0.084 Uiso 1 1 calc R
C140 C 1.0541(18) 0.4657(16) 0.6766(8) 0.068 Uani 1 1 d .
H140 H 1.1042 0.4603 0.6860 0.082 Uiso 1 1 calc R
C147 C 0.7543(15) 0.1655(15) 0.8803(7) 0.057 Uani 1 1 d .
C156 C 0.9690(15) 0.3443(15) 0.8654(7) 0.053 Uani 1 1 d .
H156 H 0.9837 0.3031 0.8555 0.064 Uiso 1 1 calc R
C211 C 0.3841(16) 0.4146(16) 0.9156(7) 0.061 Uani 1 1 d .
H211 H 0.3770 0.3690 0.9270 0.073 Uiso 1 1 calc R
C223 C 0.2222(16) 0.6155(16) 0.6559(8) 0.066 Uani 1 1 d .
H223 H 0.2083 0.6134 0.6315 0.079 Uiso 1 1 calc R
C157 C 1.0243(19) 0.4041(17) 0.8856(8) 0.075 Uani 1 1 d .
H157 H 1.0770 0.4009 0.8882 0.090 Uiso 1 1 calc R
C218 C 0.0877(16) 0.4688(15) 0.7772(7) 0.058 Uani 1 1 d .
H218 H 0.0362 0.4631 0.7660 0.070 Uiso 1 1 calc R
C175 C 0.7471(17) 0.0921(16) 0.7344(8) 0.065 Uani 1 1 d .
H175 H 0.7775 0.1168 0.7179 0.078 Uiso 1 1 calc R
C155 C 0.8899(15) 0.3525(14) 0.8617(7) 0.053 Uani 1 1 d .
C52 C 0.8310(18) 0.7289(17) 0.9610(8) 0.070 Uani 1 1 d .
H52 H 0.7815 0.7106 0.9680 0.083 Uiso 1 1 calc R
C186 C 0.3217(14) 0.6708(13) 0.8577(6) 0.046 Uani 1 1 d .
H18E H 0.2762 0.6285 0.8530 0.056 Uiso 1 1 calc R
H18F H 0.3233 0.6897 0.8818 0.056 Uiso 1 1 calc R
C122 C 0.6736(17) 0.8913(17) 0.6310(8) 0.068 Uani 1 1 d .
H122 H 0.6697 0.9252 0.6131 0.082 Uiso 1 1 calc R
C84 C 0.0954(17) 0.4110(15) 0.5728(7) 0.062 Uani 1 1 d .
H84 H 0.0411 0.4030 0.5666 0.074 Uiso 1 1 calc R
C168 C 0.5078(15) 0.2234(14) 0.8778(7) 0.055 Uani 1 1 d .
H168 H 0.5084 0.2207 0.8535 0.067 Uiso 1 1 calc R
N18 N 0.193(2) 0.6902(19) 0.5698(9) 0.109 Uani 1 1 d .
N26 N 1.057(2) 0.8026(19) 0.8574(9) 0.109 Uani 1 1 d .
C167 C 0.5763(16) 0.2480(16) 0.8993(7) 0.062 Uani 1 1 d .
C184 C 0.4969(17) 0.0643(17) 0.8280(8) 0.069 Uani 1 1 d .
H184 H 0.5228 0.0443 0.8471 0.083 Uiso 1 1 calc R
C176 C 0.7282(17) 0.0163(17) 0.7336(8) 0.069 Uani 1 1 d .
H176 H 0.7490 -0.0115 0.7181 0.082 Uiso 1 1 calc R
C50 C 0.9159(18) 0.7396(17) 0.9149(8) 0.071 Uani 1 1 d .
C158 C 1.0082(19) 0.4640(18) 0.9013(8) 0.074 Uani 1 1 d .
H158 H 1.0472 0.5002 0.9148 0.089 Uiso 1 1 calc R
C162 C 0.6558(17) 0.4311(16) 0.8984(8) 0.065 Uani 1 1 d .
H162 H 0.6188 0.4208 0.8782 0.079 Uiso 1 1 calc R
C70 C 0.2167(15) 0.1037(15) 0.7126(7) 0.057 Uani 1 1 d .
H70 H 0.1949 0.1274 0.7294 0.068 Uiso 1 1 calc R
C64 C 0.5602(15) 0.1162(14) 0.6859(7) 0.055 Uani 1 1 d .
H64 H 0.5912 0.1294 0.7078 0.066 Uiso 1 1 calc R
N22 N 0.0791(18) 0.0918(17) 0.7706(8) 0.092 Uani 1 1 d .
C145 C 0.7393(16) 0.2307(15) 0.9033(7) 0.059 Uani 1 1 d .
H14C H 0.7900 0.2647 0.9112 0.071 Uiso 1 1 calc R
H14D H 0.7188 0.2090 0.9242 0.071 Uiso 1 1 calc R
C40 C 0.1874(16) 0.2793(16) 0.9033(7) 0.062 Uani 1 1 d .
H40 H 0.2230 0.3152 0.9186 0.075 Uiso 1 1 calc R
C202 C 0.4854(15) 0.6966(14) 0.8883(7) 0.053 Uani 1 1 d .
C58 C 0.995(2) 0.7661(19) 0.8666(9) 0.078 Uani 1 1 d .
C180 C 0.4973(15) 0.1429(15) 0.7775(7) 0.057 Uani 1 1 d .
H180 H 0.5256 0.1757 0.7628 0.069 Uiso 1 1 calc R
C53 C 0.8908(17) 0.7761(16) 0.9846(8) 0.066 Uani 1 1 d .
C203 C 0.5631(16) 0.6936(15) 0.8891(7) 0.060 Uani 1 1 d .
H203 H 0.5767 0.6626 0.8724 0.072 Uiso 1 1 calc R
C206 C 0.5266(19) 0.7832(18) 0.9386(9) 0.077 Uani 1 1 d .
H206 H 0.5141 0.8137 0.9559 0.093 Uiso 1 1 calc R
C72 C 0.244(2) -0.007(2) 0.6855(10) 0.093 Uani 1 1 d .
H72 H 0.2388 -0.0589 0.6867 0.112 Uiso 1 1 calc R
C181 C 0.415(2) 0.1193(19) 0.7691(10) 0.086 Uani 1 1 d .
H181 H 0.3895 0.1381 0.7494 0.103 Uiso 1 1 calc R
C51 C 0.8446(17) 0.7099(16) 0.9285(8) 0.066 Uani 1 1 d .
H51 H 0.8050 0.6756 0.9142 0.080 Uiso 1 1 calc R
C56 C 0.9272(17) 0.7300(16) 0.8773(8) 0.064 Uani 1 1 d .
C195 C 0.462(2) 0.899(2) 0.7641(10) 0.093 Uani 1 1 d .
H195 H 0.4821 0.9227 0.7862 0.111 Uiso 1 1 calc R
C73 C 0.288(2) 0.0322(19) 0.6631(9) 0.082 Uani 1 1 d .
H73 H 0.3109 0.0085 0.6468 0.098 Uiso 1 1 calc R
C107 C 1.0245(17) 0.7835(17) 0.6238(8) 0.073 Uani 1 1 d .
H10L H 1.0537 0.8212 0.6414 0.109 Uiso 1 1 calc R
H10M H 1.0060 0.8080 0.6033 0.109 Uiso 1 1 calc R
H10N H 1.0580 0.7516 0.6174 0.109 Uiso 1 1 calc R
C55 C 0.977(2) 0.7818(19) 0.9396(9) 0.084 Uani 1 1 d .
H55 H 1.0273 0.7977 0.9333 0.101 Uiso 1 1 calc R
C205 C 0.6019(19) 0.7791(17) 0.9378(8) 0.073 Uani 1 1 d .
H205 H 0.6411 0.8079 0.9544 0.088 Uiso 1 1 calc R
C144 C 0.8183(16) 0.1924(15) 0.8560(7) 0.059 Uani 1 1 d .
H14E H 0.8137 0.1528 0.8379 0.071 Uiso 1 1 calc R
H14F H 0.8697 0.1984 0.8700 0.071 Uiso 1 1 calc R
C169 C 0.4363(17) 0.2019(16) 0.8909(8) 0.067 Uani 1 1 d .
H169 H 0.3900 0.1856 0.8753 0.080 Uiso 1 1 calc R
C127 C 0.8854(19) 0.8964(19) 0.7145(9) 0.081 Uani 1 1 d .
H127 H 0.8752 0.9180 0.6929 0.098 Uiso 1 1 calc R
C189 C 0.2550(18) 0.7780(17) 0.8490(8) 0.073 Uani 1 1 d .
H18G H 0.2413 0.8150 0.8329 0.109 Uiso 1 1 calc R
H18H H 0.2826 0.8031 0.8708 0.109 Uiso 1 1 calc R
H18I H 0.2078 0.7431 0.8535 0.109 Uiso 1 1 calc R
C66 C 0.5288(17) 0.0415(16) 0.6316(8) 0.066 Uani 1 1 d .
H66 H 0.5407 0.0054 0.6169 0.079 Uiso 1 1 calc R
C124 C 0.6176(17) 0.8259(16) 0.6792(7) 0.064 Uani 1 1 d .
H124 H 0.5772 0.8163 0.6933 0.076 Uiso 1 1 calc R
C54 C 0.962(2) 0.8001(19) 0.9737(9) 0.081 Uani 1 1 d .
H54 H 1.0031 0.8297 0.9892 0.097 Uiso 1 1 calc R
C130 C 0.9136(18) 0.8291(18) 0.7801(9) 0.078 Uani 1 1 d .
H130 H 0.9226 0.8057 0.8013 0.094 Uiso 1 1 calc R
C182 C 0.372(3) 0.068(2) 0.7900(11) 0.104 Uani 1 1 d .
H182 H 0.3172 0.0525 0.7848 0.124 Uiso 1 1 calc R
C204 C 0.6224(18) 0.7358(17) 0.9143(8) 0.070 Uani 1 1 d .
H204 H 0.6749 0.7333 0.9145 0.084 Uiso 1 1 calc R
C163 C 0.668(2) 0.500(2) 0.9164(9) 0.085 Uani 1 1 d .
H163 H 0.6412 0.5368 0.9086 0.102 Uiso 1 1 calc R
C34 C 0.261(2) 0.7101(19) 0.5769(9) 0.078 Uani 1 1 d .
C128 C 0.918(3) 0.944(3) 0.7454(13) 0.125 Uani 1 1 d .
H128 H 0.9301 0.9967 0.7441 0.150 Uiso 1 1 calc R
C129 C 0.930(2) 0.909(2) 0.7789(12) 0.111 Uani 1 1 d .
H129 H 0.9493 0.9385 0.7996 0.133 Uiso 1 1 calc R
C183 C 0.411(2) 0.039(2) 0.8186(11) 0.102 Uani 1 1 d .
H183 H 0.3831 0.0031 0.8321 0.123 Uiso 1 1 calc R
C166 C 0.745(2) 0.389(2) 0.9412(9) 0.089 Uani 1 1 d .
H166 H 0.7701 0.3516 0.9500 0.107 Uiso 1 1 calc R
C164 C 0.726(3) 0.513(3) 0.9483(12) 0.117 Uani 1 1 d .
H164 H 0.7392 0.5601 0.9602 0.140 Uiso 1 1 calc R
C123 C 0.6176(18) 0.8747(16) 0.6516(8) 0.069 Uani 1 1 d .
H123 H 0.5749 0.8976 0.6471 0.082 Uiso 1 1 calc R
C178 C 0.655(2) 0.025(2) 0.7827(10) 0.095 Uani 1 1 d .
H178 H 0.6238 0.0012 0.7992 0.114 Uiso 1 1 calc R
C148 C 0.7834(18) 0.1126(17) 0.9059(8) 0.074 Uani 1 1 d .
H14G H 0.7433 0.0927 0.9203 0.111 Uiso 1 1 calc R
H14H H 0.8302 0.1394 0.9206 0.111 Uiso 1 1 calc R
H14I H 0.7955 0.0716 0.8930 0.111 Uiso 1 1 calc R
C171 C 0.496(2) 0.226(2) 0.9465(10) 0.091 Uani 1 1 d .
H171 H 0.4929 0.2270 0.9706 0.109 Uiso 1 1 calc R
C159 C 0.931(2) 0.469(2) 0.8963(9) 0.084 Uani 1 1 d .
H159 H 0.9173 0.5107 0.9061 0.101 Uiso 1 1 calc R
C177 C 0.678(2) -0.020(2) 0.7558(11) 0.103 Uani 1 1 d .
H177 H 0.6589 -0.0726 0.7537 0.124 Uiso 1 1 calc R
C172 C 0.571(2) 0.247(2) 0.9355(10) 0.093 Uani 1 1 d .
H172 H 0.6165 0.2613 0.9520 0.111 Uiso 1 1 calc R
C194 C 0.455(3) 0.944(3) 0.7344(13) 0.126 Uani 1 1 d .
H194 H 0.4700 0.9965 0.7364 0.151 Uiso 1 1 calc R
C165 C 0.758(3) 0.458(2) 0.9602(12) 0.111 Uani 1 1 d .
H165 H 0.7912 0.4655 0.9818 0.133 Uiso 1 1 calc R
C170 C 0.433(3) 0.204(2) 0.9249(11) 0.107 Uani 1 1 d .
H170 H 0.3846 0.1902 0.9333 0.128 Uiso 1 1 calc R
C71 C 0.201(3) 0.033(3) 0.7089(12) 0.122 Uani 1 1 d .
H71 H 0.1628 0.0049 0.7209 0.146 Uiso 1 1 calc R
C35 C 0.4943(11) 1.0075(11) 0.5206(5) 0.031 Uani 1 1 d .
C36 C 0.5758(11) 1.0382(10) 0.5393(5) 0.027 Uani 1 1 d .
C37 C 0.4463(11) 1.0667(11) 0.5205(5) 0.030 Uani 1 1 d .
C48 C 0.1366(16) 0.3402(16) 0.9621(7) 0.059 Uani 1 1 d .
C47 C 0.0983(15) 0.2620(15) 0.9507(7) 0.056 Uani 1 1 d .
C43 C 0.0818(15) 0.1747(14) 0.8580(7) 0.054 Uani 1 1 d .
H43 H 0.0441 0.1413 0.8425 0.065 Uiso 1 1 calc R
C41 C 0.1149(15) 0.2450(14) 0.9129(7) 0.051 Uani 1 1 d .
C42 C 0.0634(16) 0.1906(15) 0.8901(7) 0.059 Uani 1 1 d .
H42 H 0.0160 0.1649 0.8970 0.070 Uiso 1 1 calc R
C59 C 0.8772(17) 0.7957(16) 1.0220(8) 0.066 Uani 1 1 d .
C196 C 0.5527(16) 0.8142(15) 0.8195(7) 0.058 Uani 1 1 d .
C13 C 0.5771(17) 0.4757(16) 0.7337(7) 0.067 Uani 1 1 d .
H13A H 0.5492 0.4235 0.7314 0.100 Uiso 1 1 calc R
H13B H 0.6097 0.4866 0.7152 0.100 Uiso 1 1 calc R
H13C H 0.5398 0.5077 0.7321 0.100 Uiso 1 1 calc R
C197 C 0.6143(18) 0.8001(18) 0.8043(9) 0.075 Uani 1 1 d .
H197 H 0.6037 0.7675 0.7843 0.090 Uiso 1 1 calc R
O1 O 0.6212(18) 0.4883(18) 0.7644(6) 0.153 Uani 1 1 d .
C201 C 0.5687(18) 0.8637(16) 0.8487(8) 0.069 Uani 1 1 d .
H201 H 0.5273 0.8765 0.8587 0.083 Uiso 1 1 calc R
C60 C 0.7914(19) 0.7936(17) 1.0220(8) 0.073 Uani 1 1 d .
C61 C 0.920(2) 0.868(2) 1.0319(9) 0.082 Uani 1 1 d .
C200 C 0.649(2) 0.896(2) 0.8638(11) 0.107 Uani 1 1 d .
H200 H 0.6616 0.9264 0.8844 0.128 Uiso 1 1 calc R
N28 N 0.956(3) 0.931(2) 1.0412(11) 0.141 Uani 1 1 d .
N20 N 0.4031(11) 1.1040(10) 0.5187(5) 0.042 Uani 1 1 d .
N19 N 0.6381(11) 1.0540(11) 0.5543(5) 0.045 Uani 1 1 d .
N12 N 0.6140(11) 0.6126(10) 0.8142(5) 0.044 Uani 1 1 d .
N23 N 0.1728(15) 0.4014(15) 0.9717(7) 0.075 Uani 1 1 d .
N24 N -0.0531(18) 0.2549(16) 0.9482(8) 0.089 Uani 1 1 d .
C49 C 0.0118(19) 0.2593(17) 0.9490(8) 0.071 Uani 1 1 d .
N27 N 0.725(2) 0.7919(18) 1.0240(9) 0.102 Uani 1 1 d .
C199 C 0.704(2) 0.879(2) 0.8462(11) 0.102 Uani 1 1 d .
H199 H 0.7565 0.9011 0.8548 0.122 Uiso 1 1 calc R
C198 C 0.691(3) 0.832(3) 0.8172(12) 0.120 Uani 1 1 d .
H198 H 0.7328 0.8216 0.8065 0.144 Uiso 1 1 calc R
Cl1 Cl 0.4407(8) 0.5943(8) 0.9979(4) 0.139 Uiso 1 1 d .
Cl2 Cl 0.6067(9) 0.6231(8) 0.9922(4) 0.146 Uiso 1 1 d .
C226 C 0.5150(19) 0.590(2) 0.9732(9) 0.085 Uiso 1 1 d .
H22A H 0.5097 0.5370 0.9660 0.102 Uiso 1 1 calc R
H22B H 0.5067 0.6171 0.9518 0.102 Uiso 1 1 calc R
N13 N 0.7489(9) 0.2563(8) 0.6567(4) 0.022 Uani 1 1 d .
C20 C 0.841(3) 0.193(2) 0.6333(12) 0.113 Uani 1 1 d .
C22 C 0.869(2) 0.134(2) 0.6556(11) 0.106 Uani 1 1 d .
N14 N 0.902(2) 0.0840(19) 0.6706(9) 0.108 Uani 1 1 d .
C21 C 0.778(3) 0.238(3) 0.6488(13) 0.117 Uani 1 1 d .
C15 C 0.832(2) 0.252(2) 0.5726(10) 0.094 Uani 1 1 d .
H15 H 0.7904 0.2706 0.5793 0.112 Uiso 1 1 calc R
C18 C 0.953(3) 0.201(3) 0.5531(12) 0.117 Uani 1 1 d .
H18 H 0.9896 0.1747 0.5472 0.140 Uiso 1 1 calc R
C17 C 0.919(3) 0.244(3) 0.5312(16) 0.148 Uani 1 1 d .
N15 N 0.987(3) 0.413(3) 0.4849(13) 0.154 Uani 1 1 d .
C24 C 0.969(4) 0.353(5) 0.483(2) 0.198 Uani 1 1 d .
C23 C 0.944(4) 0.263(4) 0.494(2) 0.195 Uani 1 1 d .
H23 H 0.8961 0.2417 0.4772 0.234 Uiso 1 1 calc R
N16 N 1.060(5) 0.235(6) 0.493(3) 0.311 Uani 1 1 d .
C25 C 1.015(5) 0.226(5) 0.480(2) 0.219 Uani 1 1 d .
Cl4 Cl 1.1629(10) 0.8593(9) 0.7621(4) 0.162 Uiso 1 1 d .
C227 C 1.125(3) 0.905(3) 0.7901(13) 0.129 Uiso 1 1 d .
H22C H 1.0964 0.8686 0.8048 0.155 Uiso 1 1 calc R
H22D H 1.0878 0.9301 0.7769 0.155 Uiso 1 1 calc R
C16 C 0.849(3) 0.264(2) 0.5375(11) 0.108 Uani 1 1 d .
H16 H 0.8168 0.2836 0.5204 0.129 Uiso 1 1 calc R
C19 C 0.925(2) 0.201(2) 0.5885(11) 0.099 Uani 1 1 d .
H19 H 0.9599 0.1863 0.6062 0.119 Uiso 1 1 calc R
Cl3 Cl 1.1929(10) 0.9725(10) 0.8176(5) 0.171 Uiso 1 1 d .
C14 C 0.872(3) 0.214(2) 0.5986(12) 0.107 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C10 Re4 C12 86.3(7) .
C10 Re4 C11 86.7(7) .
C12 Re4 C11 85.8(7) .
C10 Re4 P11 176.8(5) .
C12 Re4 P11 93.7(5) .
C11 Re4 P11 96.4(5) .
C10 Re4 P10 93.3(5) .
C12 Re4 P10 98.2(5) .
C11 Re4 P10 176.0(5) .
P11 Re4 P10 83.6(2) .
C10 Re4 P12 92.1(5) .
C12 Re4 P12 173.9(5) .
C11 Re4 P12 88.3(5) .
P11 Re4 P12 88.21(19) .
P10 Re4 P12 87.7(2) .
C8 Re3 C7 85.8(8) .
C8 Re3 C9 86.6(8) .
C7 Re3 C9 87.2(8) .
C8 Re3 P7 178.2(6) .
C7 Re3 P7 94.1(6) .
C9 Re3 P7 91.5(6) .
C8 Re3 P9 95.0(6) .
C7 Re3 P9 91.1(6) .
C9 Re3 P9 177.6(6) .
P7 Re3 P9 86.8(2) .
C8 Re3 P8 93.2(6) .
C7 Re3 P8 177.8(6) .
C9 Re3 P8 94.7(6) .
P7 Re3 P8 87.0(2) .
P9 Re3 P8 87.0(2) .
C6 Re2 C5 85.6(7) .
C6 Re2 C4 84.7(7) .
C5 Re2 C4 88.0(7) .
C6 Re2 P6 93.7(5) .
C5 Re2 P6 176.9(5) .
C4 Re2 P6 89.0(5) .
C6 Re2 P4 177.4(5) .
C5 Re2 P4 93.3(5) .
C4 Re2 P4 97.6(5) .
P6 Re2 P4 87.58(18) .
C6 Re2 P5 93.2(5) .
C5 Re2 P5 95.1(5) .
C4 Re2 P5 176.2(5) .
P6 Re2 P5 87.95(19) .
P4 Re2 P5 84.56(19) .
C3 Re1 C1 85.1(7) .
C3 Re1 C2 84.9(7) .
C1 Re1 C2 87.3(7) .
C3 Re1 P1 90.9(5) .
C1 Re1 P1 92.2(5) .
C2 Re1 P1 175.8(5) .
C3 Re1 P2 95.9(5) .
C1 Re1 P2 178.6(5) .
C2 Re1 P2 93.9(5) .
P1 Re1 P2 86.7(2) .
C3 Re1 P3 178.2(5) .
C1 Re1 P3 93.4(5) .
C2 Re1 P3 96.0(5) .
P1 Re1 P3 88.15(17) .
P2 Re1 P3 85.64(17) .
N3 Mn3 N11 107.6(7) .
N3 Mn3 N8 108.1(7) .
N11 Mn3 N8 106.8(8) .
N3 Mn3 N21 107.5(7) .
N11 Mn3 N21 112.6(7) .
N8 Mn3 N21 114.0(7) .
N2 Mn2 N10 107.6(7) .
N2 Mn2 N5 108.1(7) .
N10 Mn2 N5 107.3(7) .
N2 Mn2 N17 108.1(7) .
N10 Mn2 N17 113.2(7) .
N5 Mn2 N17 112.3(7) .
N4 Mn1 N1 100.4(7) .
N4 Mn1 N7 107.9(7) .
N1 Mn1 N7 104.6(7) .
N4 Mn1 N13 114.1(6) .
N1 Mn1 N13 113.2(6) .
N7 Mn1 N13 115.1(7) .
N6 Mn4 N12 111.6(7) .
N6 Mn4 N9 121.5(8) .
N12 Mn4 N9 118.5(8) .
N6 Mn4 N25 96.7(8) .
N12 Mn4 N25 104.7(7) .
N9 Mn4 N25 97.9(8) .
N6 Mn4 O1 82.4(9) .
N12 Mn4 O1 83.7(12) .
N9 Mn4 O1 75.3(10) .
N25 Mn4 O1 171.1(11) .
C74 P2 C80 99.9(10) .
C74 P2 C99 106.0(10) .
C80 P2 C99 104.2(10) .
C74 P2 Re1 114.9(7) .
C80 P2 Re1 121.5(7) .
C99 P2 Re1 108.7(7) .
C145 P8 C161 106.0(12) .
C145 P8 C167 104.9(13) .
C161 P8 C167 96.9(12) .
C145 P8 Re3 109.9(9) .
C161 P8 Re3 117.5(9) .
C167 P8 Re3 120.0(9) .
C196 P10 C190 100.4(12) .
C196 P10 C185 104.7(12) .
C190 P10 C185 102.7(11) .
C196 P10 Re4 115.1(9) .
C190 P10 Re4 120.9(7) .
C185 P10 Re4 111.2(9) .
C155 P7 C149 98.8(11) .
C155 P7 C144 103.2(12) .
C149 P7 C144 105.0(11) .
C155 P7 Re3 122.0(8) .
C149 P7 Re3 115.2(8) .
C144 P7 Re3 110.7(9) .
C103 P4 C108 104.2(10) .
C103 P4 C114 105.1(11) .
C108 P4 C114 99.6(9) .
C103 P4 Re2 110.2(8) .
C108 P4 Re2 119.0(7) .
C114 P4 Re2 117.0(7) .
C208 P11 C202 99.8(11) .
C208 P11 C186 105.9(10) .
C202 P11 C186 102.3(11) .
C208 P11 Re4 117.7(7) .
C202 P11 Re4 120.0(8) .
C186 P11 Re4 109.4(8) .
C105 P6 C138 102.8(10) .
C105 P6 C132 105.0(11) .
C138 P6 C132 99.9(9) .
C105 P6 Re2 112.0(8) .
C138 P6 Re2 119.9(6) .
C132 P6 Re2 115.4(7) .
C179 P9 C146 105.9(12) .
C179 P9 C173 100.1(11) .
C146 P9 C173 103.3(12) .
C179 P9 Re3 115.8(9) .
C146 P9 Re3 109.6(9) .
C173 P9 Re3 120.6(8) .
C92 P3 C86 97.4(9) .
C92 P3 C100 104.7(9) .
C86 P3 C100 103.7(9) .
C92 P3 Re1 119.5(7) .
C86 P3 Re1 119.0(6) .
C100 P3 Re1 110.4(7) .
C214 P12 C187 104.2(11) .
C214 P12 C220 99.7(10) .
C187 P12 C220 104.8(10) .
C214 P12 Re4 118.7(7) .
C187 P12 Re4 112.1(8) .
C220 P12 Re4 115.6(7) .
C126 P5 C120 98.2(11) .
C126 P5 C104 101.0(11) .
C120 P5 C104 108.0(11) .
C126 P5 Re2 122.5(8) .
C120 P5 Re2 113.7(8) .
C104 P5 Re2 111.7(8) .
N5 C5 Re2 173.9(18) .
C98 P1 C68 103.6(11) .
C98 P1 C62 103.9(10) .
C68 P1 C62 97.0(11) .
C98 P1 Re1 111.2(7) .
C68 P1 Re1 121.4(8) .
C62 P1 Re1 117.3(8) .
C5 N5 Mn2 165.7(17) .
N9 C9 Re3 173(2) .
N11 C11 Re4 174.6(17) .
N4 C4 Re2 169.2(16) .
C1 N1 Mn1 167.8(18) .
N2 C2 Re1 174.7(16) .
C11 N11 Mn3 168.3(17) .
C4 N4 Mn1 165.9(16) .
C143 C138 C139 117.9(19) .
C143 C138 P6 121.6(15) .
C139 C138 P6 120.2(16) .
N6 C6 Re2 176.8(16) .
C8 N8 Mn3 164.4(18) .
C6 N6 Mn4 160.3(17) .
C33 N17 Mn2 174.1(18) .
C2 N2 Mn2 164.6(16) .
C3 N3 Mn3 167.4(17) .
N10 C10 Re4 176.2(16) .
N12 C12 Re4 176.2(18) .
C86 C87 C88 120(2) .
C45 N21 Mn3 173.7(18) .
N21 C45 C44 178(2) .
C76 C75 C74 122(2) .
C28 C29 C30 118.8(19) .
C28 C29 C35 123.1(18) .
C30 C29 C35 118.1(18) .
C31 C30 C29 121(2) .
C215 C214 C219 118(2) .
C215 C214 P12 123.6(17) .
C219 C214 P12 118.6(17) .
C108 C109 C110 119(2) .
C113 C108 C109 120(2) .
C113 C108 P4 122.3(17) .
C109 C108 P4 117.3(16) .
C63 C62 C67 117(2) .
C63 C62 P1 117.7(17) .
C67 C62 P1 125.0(18) .
C87 C86 C91 120.6(19) .
C87 C86 P3 117.9(16) .
C91 C86 P3 121.5(15) .
C29 C28 C27 121.3(19) .
C75 C74 C79 116.6(19) .
C75 C74 P2 117.1(16) .
C79 C74 P2 126.2(16) .
C45 C44 C46 121(2) .
C45 C44 C38 120(2) .
C46 C44 C38 119(2) .
C209 C208 C213 118(2) .
C209 C208 P11 118.9(17) .
C213 C208 P11 122.6(17) .
C62 C63 C64 123(2) .
C7 N7 Mn1 169.7(19) .
C225 C220 C221 119(2) .
C225 C220 P12 124.9(17) .
C221 C220 P12 115.9(17) .
N1 C1 Re1 174.5(18) .
C97 C92 C93 116.2(18) .
C97 C92 P3 122.6(15) .
C93 C92 P3 121.1(15) .
C119 C114 C115 122(2) .
C119 C114 P4 117.9(17) .
C115 C114 P4 120.6(17) .
N7 C7 Re3 170.8(19) .
C27 C26 C31 118(2) .
C27 C26 C32 121(2) .
C31 C26 C32 121(2) .
C96 C97 C92 123(2) .
C132 C133 C134 120(2) .
C10 N10 Mn2 167.1(16) .
C137 C132 C133 122(2) .
C137 C132 P6 122.6(17) .
C133 C132 P6 115.1(17) .
C191 C190 C195 118(3) .
C191 C190 P10 122.0(18) .
C195 C190 P10 120(2) .
C80 C81 C82 122(2) .
C101 C98 P1 116.7(15) .
C211 C210 C209 117(2) .
C131 C126 C127 118(3) .
C131 C126 P5 125(2) .
C127 C126 P5 117(2) .
C43 C38 C39 114(2) .
C43 C38 C44 124(2) .
C39 C38 C44 121(2) .
N8 C8 Re3 176.2(19) .
C96 C95 C94 120(2) .
C90 C91 C86 118(2) .
C138 C143 C142 119(2) .
C30 C31 C26 120(2) .
N3 C3 Re1 172.1(18) .
C101 C100 P3 118.7(15) .
C217 C216 C215 121(2) .
C140 C141 C142 120(3) .
C94 C93 C92 119.7(19) .
C151 C150 C149 120(2) .
C95 C96 C97 121(2) .
C95 C94 C93 120(2) .
N17 C33 C32 176(3) .
C106 C104 P5 116.8(16) .
C218 C219 C214 122(2) .
C26 C27 C28 121(2) .
C9 N9 Mn4 154.7(19) .
C187 C188 C189 107(2) .
C187 C188 C186 114(2) .
C189 C188 C186 107(2) .
C187 C188 C185 111(2) .
C189 C188 C185 107(2) .
C186 C188 C185 112(2) .
C88 C89 C90 120(3) .
C106 C105 P6 115.2(17) .
C57 N25 Mn4 177(2) .
C141 C142 C143 121(2) .
C208 C209 C210 121(2) .
C40 C39 C38 123(2) .
C118 C117 C116 124(2) .
C69 C68 C73 119(2) .
C69 C68 P1 123(2) .
C73 C68 P1 118(2) .
C154 C149 C150 117(2) .
C154 C149 P7 127(2) .
C150 C149 P7 116.2(17) .
C188 C187 P12 115.1(17) .
C78 C79 C74 122(2) .
C111 C110 C109 122(2) .
C82 C83 C84 118(3) .
C212 C213 C208 121(2) .
C111 C112 C113 118(2) .
C224 C225 C220 120(2) .
C108 C113 C112 121(2) .
C151 C152 C153 122(3) .
C105 C106 C103 112(2) .
C105 C106 C107 107(2) .
C103 C106 C107 109(2) .
C105 C106 C104 111.3(19) .
C103 C106 C104 111.6(19) .
C107 C106 C104 105(2) .
C89 C88 C87 120(2) .
C221 C222 C223 118(2) .
C101 C99 P2 120.4(15) .
C110 C111 C112 119(2) .
C89 C90 C91 122(2) .
C114 C115 C116 116(2) .
C216 C217 C218 118(2) .
C70 C69 C68 123(2) .
C33 C32 C34 119(2) .
C33 C32 C26 123(2) .
C34 C32 C26 118(2) .
N22 C46 C44 179(3) .
C222 C221 C220 121(2) .
C174 C173 C178 117(3) .
C174 C173 P9 124(2) .
C178 C173 P9 119(2) .
C114 C119 C118 120(2) .
C188 C185 P10 117.3(18) .
C81 C80 C85 120(2) .
C81 C80 P2 122.3(17) .
C85 C80 P2 117.2(17) .
C153 C154 C149 122(3) .
C81 C82 C83 119(2) .
C75 C76 C77 120(2) .
C190 C191 C192 120(2) .
C184 C179 C180 118(2) .
C184 C179 P9 126(2) .
C180 C179 P9 116.2(19) .
C193 C192 C191 120(2) .
C125 C120 C121 120(2) .
C125 C120 P5 115.0(19) .
C121 C120 P5 125(2) .
C133 C134 C135 118(3) .
C106 C103 P4 117.3(16) .
C214 C215 C216 121(2) .
C213 C212 C211 119(3) .
C102 C101 C99 110.1(18) .
C102 C101 C98 107.6(18) .
C99 C101 C98 112.2(18) .
C102 C101 C100 107.2(18) .
C99 C101 C100 109.3(17) .
C98 C101 C100 110.3(17) .
N25 C57 C56 178(3) .
C120 C125 C124 122(3) .
C140 C139 C138 121(2) .
C132 C137 C136 116(2) .
C76 C77 C78 120(2) .
C117 C116 C115 119(2) .
C64 C65 C66 121(3) .
C154 C153 C152 117(3) .
C147 C146 P9 118.1(19) .
C136 C135 C134 121(3) .
C173 C174 C175 123(3) .
C223 C224 C225 121(3) .
C166 C161 C162 119(3) .
C166 C161 P8 124(2) .
C162 C161 P8 116(2) .
C135 C136 C137 122(3) .
C79 C78 C77 119(2) .
C202 C207 C206 121(3) .
C122 C121 C120 118(3) .
C152 C151 C150 122(3) .
C66 C67 C62 119(3) .
C155 C160 C159 123(3) .
C126 C131 C130 124(3) .
C117 C118 C119 120(2) .
C84 C85 C80 118(2) .
C192 C193 C194 123(4) .
C141 C140 C139 122(3) .
C148 C147 C146 108(2) .
C148 C147 C145 106(2) .
C146 C147 C145 110(2) .
C148 C147 C144 108(2) .
C146 C147 C144 111(2) .
C145 C147 C144 113(2) .
C155 C156 C157 115(2) .
C210 C211 C212 124(3) .
C224 C223 C222 121(3) .
C158 C157 C156 127(3) .
C219 C218 C217 120(3) .
C176 C175 C174 121(3) .
C160 C155 C156 119(2) .
C160 C155 P7 123(2) .
C156 C155 P7 118.3(19) .
C51 C52 C53 121(3) .
C188 C186 P11 116.5(16) .
C123 C122 C121 120(3) .
C85 C84 C83 121(3) .
C167 C168 C169 122(3) .
C168 C167 C172 116(3) .
C168 C167 P8 124(2) .
C172 C167 P8 120(2) .
C179 C184 C183 120(3) .
C175 C176 C177 120(3) .
C55 C50 C51 115(3) .
C55 C50 C56 121(3) .
C51 C50 C56 124(3) .
C157 C158 C159 116(3) .
C163 C162 C161 122(3) .
C71 C70 C69 119(3) .
C65 C64 C63 118(2) .
C147 C145 P8 118.1(19) .
C39 C40 C41 119(3) .
C207 C202 C203 117(2) .
C207 C202 P11 125(2) .
C203 C202 P11 118(2) .
N26 C58 C56 177(4) .
C181 C180 C179 122(3) .
C54 C53 C52 118(3) .
C54 C53 C59 121(3) .
C52 C53 C59 121(3) .
C202 C203 C204 122(3) .
C205 C206 C207 119(3) .
C73 C72 C71 120(4) .
C182 C181 C180 120(3) .
C52 C51 C50 123(3) .
C58 C56 C57 123(3) .
C58 C56 C50 119(3) .
C57 C56 C50 117(2) .
C190 C195 C194 121(4) .
C72 C73 C68 116(3) .
C50 C55 C54 121(3) .
C204 C205 C206 122(3) .
C147 C144 P7 115.9(18) .
C170 C169 C168 121(3) .
C128 C127 C126 121(3) .
C67 C66 C65 121(3) .
C123 C124 C125 115(3) .
C53 C54 C55 122(3) .
C131 C130 C129 119(3) .
C183 C182 C181 119(4) .
C205 C204 C203 118(3) .
C162 C163 C164 117(3) .
N18 C34 C32 179(4) .
C127 C128 C129 118(4) .
C130 C129 C128 120(4) .
C182 C183 C184 121(4) .
C161 C166 C165 121(4) .
C165 C164 C163 120(4) .
C122 C123 C124 125(3) .
C173 C178 C177 121(3) .
C170 C171 C172 123(4) .
C158 C159 C160 121(3) .
C176 C177 C178 118(4) .
C167 C172 C171 118(3) .
C193 C194 C195 117(4) .
C164 C165 C166 121(5) .
C171 C170 C169 120(4) .
C70 C71 C72 122(4) .
C36 C35 C37 110.2(16) .
C36 C35 C29 108.9(16) .
C37 C35 C29 111.9(16) .
C36 C35 C35 105.1(19) 2_676
C37 C35 C35 106.6(19) 2_676
C29 C35 C35 114(2) 2_676
N19 C36 C35 173(2) .
N20 C37 C35 171(2) .
N23 C48 C47 175(3) .
C48 C47 C49 104(2) .
C48 C47 C41 110(2) .
C49 C47 C41 108(2) .
C48 C47 C59 112(2) 2_667
C49 C47 C59 110(2) 2_667
C41 C47 C59 113(2) 2_667
C42 C43 C38 124(3) .
C40 C41 C42 119(2) .
C40 C41 C47 118(2) .
C42 C41 C47 122(2) .
C43 C42 C41 120(3) .
C61 C59 C60 109(3) .
C61 C59 C53 109(3) .
C60 C59 C53 109(2) .
C61 C59 C47 110(3) 2_667
C60 C59 C47 109(2) 2_667
C53 C59 C47 112(2) 2_667
C197 C196 C201 119(3) .
C197 C196 P10 117(2) .
C201 C196 P10 125(2) .
C196 C197 C198 123(3) .
C13 O1 Mn4 145(2) .
C196 C201 C200 120(3) .
N27 C60 C59 176(3) .
N28 C61 C59 178(4) .
C199 C200 C201 116(4) .
C12 N12 Mn4 153.1(18) .
N24 C49 C47 177(4) .
C200 C199 C198 126(4) .
C199 C198 C197 117(4) .
Cl2 C226 Cl1 117(2) .
C21 N13 Mn1 167(4) .
C22 C20 C14 121(4) .
C22 C20 C21 118(4) .
C14 C20 C21 121(4) .
N14 C22 C20 169(4) .
N13 C21 C20 176(6) .
C16 C15 C14 126(4) .
C17 C18 C19 111(5) .
C18 C17 C16 121(5) .
C18 C17 C23 123(6) .
C16 C17 C23 115(5) .
N15 C24 C23 161(8) .
C17 C23 C24 120(6) .
C17 C23 C25 119(6) .
C24 C23 C25 102(6) .
N16 C25 C23 116(10) .
Cl4 C227 Cl3 115(3) .
C17 C16 C15 113(4) .
C14 C19 C18 135(5) .
C19 C14 C15 109(5) .
C19 C14 C20 129(5) .
C15 C14 C20 121(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re4 C10 2.077(17) .
Re4 C12 2.097(19) .
Re4 C11 2.102(18) .
Re4 P11 2.409(5) .
Re4 P10 2.415(6) .
Re4 P12 2.422(5) .
Re3 C8 2.07(2) .
Re3 C7 2.10(2) .
Re3 C9 2.13(2) .
Re3 P7 2.411(6) .
Re3 P9 2.415(6) .
Re3 P8 2.421(6) .
Re2 C6 2.063(17) .
Re2 C5 2.094(18) .
Re2 C4 2.127(18) .
Re2 P6 2.406(5) .
Re2 P4 2.411(5) .
Re2 P5 2.414(6) .
Re1 C3 2.084(19) .
Re1 C1 2.095(19) .
Re1 C2 2.111(17) .
Re1 P1 2.415(6) .
Re1 P2 2.421(6) .
Re1 P3 2.425(5) .
Mn3 N3 2.021(18) .
Mn3 N11 2.057(19) .
Mn3 N8 2.066(19) .
Mn3 N21 2.094(19) .
Mn2 N2 2.062(17) .
Mn2 N10 2.068(18) .
Mn2 N5 2.081(17) .
Mn2 N17 2.124(19) .
Mn1 N4 2.052(18) .
Mn1 N1 2.057(18) .
Mn1 N7 2.062(19) .
Mn1 N13 2.190(15) .
Mn4 N6 2.055(19) .
Mn4 N12 2.066(19) .
Mn4 N9 2.08(2) .
Mn4 N25 2.16(2) .
Mn4 O1 2.35(2) .
P2 C74 1.82(2) .
P2 C80 1.82(2) .
P2 C99 1.84(2) .
P8 C145 1.82(3) .
P8 C161 1.82(3) .
P8 C167 1.87(3) .
P10 C196 1.80(3) .
P10 C190 1.85(2) .
P10 C185 1.86(3) .
P7 C155 1.83(3) .
P7 C149 1.84(2) .
P7 C144 1.85(3) .
P4 C103 1.81(2) .
P4 C108 1.85(2) .
P4 C114 1.89(2) .
P11 C208 1.84(2) .
P11 C202 1.85(3) .
P11 C186 1.86(2) .
P6 C105 1.84(3) .
P6 C138 1.841(19) .
P6 C132 1.85(2) .
P9 C179 1.79(3) .
P9 C146 1.82(3) .
P9 C173 1.85(2) .
P3 C92 1.811(19) .
P3 C86 1.84(2) .
P3 C100 1.86(2) .
P12 C214 1.83(2) .
P12 C187 1.84(2) .
P12 C220 1.85(2) .
P5 C126 1.82(3) .
P5 C120 1.83(2) .
P5 C104 1.84(2) .
C5 N5 1.08(2) .
P1 C98 1.83(2) .
P1 C68 1.83(3) .
P1 C62 1.84(2) .
C9 N9 1.06(2) .
C11 N11 1.11(2) .
C4 N4 1.09(2) .
N1 C1 1.11(2) .
C2 N2 1.09(2) .
C138 C143 1.39(3) .
C138 C139 1.40(3) .
C6 N6 1.14(2) .
N8 C8 1.11(2) .
N17 C33 1.13(3) .
N3 C3 1.14(2) .
C10 N10 1.11(2) .
C12 N12 1.11(2) .
C87 C86 1.35(3) .
C87 C88 1.40(3) .
N21 C45 1.15(3) .
C45 C44 1.36(3) .
C75 C76 1.35(3) .
C75 C74 1.39(3) .
C29 C28 1.37(3) .
C29 C30 1.40(3) .
C29 C35 1.52(3) .
C30 C31 1.36(3) .
C214 C215 1.37(3) .
C214 C219 1.43(3) .
C109 C108 1.37(3) .
C109 C110 1.38(3) .
C108 C113 1.35(3) .
C62 C63 1.36(3) .
C62 C67 1.45(3) .
C86 C91 1.40(3) .
C28 C27 1.39(3) .
C74 C79 1.40(3) .
C44 C46 1.39(4) .
C44 C38 1.43(3) .
C208 C209 1.35(3) .
C208 C213 1.44(3) .
C63 C64 1.38(3) .
N7 C7 1.12(3) .
C220 C225 1.39(3) .
C220 C221 1.40(3) .
C92 C97 1.39(3) .
C92 C93 1.43(3) .
C114 C119 1.37(3) .
C114 C115 1.39(3) .
C26 C27 1.39(3) .
C26 C31 1.43(3) .
C26 C32 1.46(3) .
C97 C96 1.37(3) .
C133 C132 1.39(3) .
C133 C134 1.40(4) .
C132 C137 1.37(3) .
C190 C191 1.36(3) .
C190 C195 1.37(4) .
C81 C80 1.36(3) .
C81 C82 1.38(3) .
C98 C101 1.55(3) .
C210 C211 1.35(3) .
C210 C209 1.43(3) .
C126 C131 1.37(4) .
C126 C127 1.43(4) .
C38 C43 1.40(3) .
C38 C39 1.42(3) .
C95 C96 1.33(3) .
C95 C94 1.39(3) .
C91 C90 1.38(3) .
C143 C142 1.42(3) .
C100 C101 1.56(3) .
C216 C217 1.38(3) .
C216 C215 1.41(3) .
C141 C140 1.33(4) .
C141 C142 1.36(3) .
C93 C94 1.40(3) .
C150 C151 1.35(3) .
C150 C149 1.45(3) .
C33 C32 1.34(3) .
C104 C106 1.59(3) .
C219 C218 1.35(4) .
C188 C187 1.53(3) .
C188 C189 1.54(4) .
C188 C186 1.55(3) .
C188 C185 1.57(4) .
C89 C88 1.35(3) .
C89 C90 1.37(3) .
C105 C106 1.56(3) .
N25 C57 1.09(3) .
C39 C40 1.37(3) .
C117 C118 1.30(3) .
C117 C116 1.35(3) .
C68 C69 1.37(3) .
C68 C73 1.46(4) .
C149 C154 1.39(3) .
C79 C78 1.36(3) .
C110 C111 1.37(3) .
C83 C82 1.41(4) .
C83 C84 1.43(4) .
C213 C212 1.34(4) .
C112 C111 1.38(3) .
C112 C113 1.41(3) .
C225 C224 1.38(3) .
C152 C151 1.31(4) .
C152 C153 1.44(4) .
C106 C103 1.56(3) .
C106 C107 1.56(4) .
C222 C221 1.39(3) .
C222 C223 1.40(4) .
C99 C101 1.54(3) .
C115 C116 1.44(3) .
C217 C218 1.44(4) .
C69 C70 1.37(3) .
C32 C34 1.41(4) .
C102 C101 1.47(3) .
C46 N22 1.15(3) .
C173 C174 1.35(3) .
C173 C178 1.38(4) .
C119 C118 1.38(3) .
C80 C85 1.42(3) .
C154 C153 1.37(4) .
C76 C77 1.37(3) .
C191 C192 1.39(3) .
C179 C184 1.37(4) .
C179 C180 1.43(4) .
C192 C193 1.30(4) .
C120 C125 1.38(3) .
C120 C121 1.40(4) .
C134 C135 1.41(4) .
C212 C211 1.37(4) .
C57 C56 1.46(4) .
C125 C124 1.40(4) .
C139 C140 1.37(4) .
C137 C136 1.45(4) .
C77 C78 1.40(4) .
C65 C64 1.37(3) .
C65 C66 1.37(4) .
C146 C147 1.54(4) .
C135 C136 1.30(4) .
C174 C175 1.38(4) .
C224 C223 1.36(4) .
C161 C166 1.36(4) .
C161 C162 1.38(4) .
C207 C202 1.37(3) .
C207 C206 1.38(4) .
C121 C122 1.40(4) .
C67 C66 1.36(4) .
C160 C155 1.35(4) .
C160 C159 1.37(4) .
C131 C130 1.40(4) .
C85 C84 1.37(4) .
C193 C194 1.36(5) .
C147 C148 1.49(4) .
C147 C145 1.55(4) .
C147 C144 1.55(4) .
C156 C155 1.41(3) .
C156 C157 1.42(4) .
C157 C158 1.33(4) .
C175 C176 1.34(4) .
C52 C51 1.35(4) .
C52 C53 1.41(4) .
C122 C123 1.32(4) .
C168 C167 1.35(4) .
C168 C169 1.39(4) .
N18 C34 1.15(4) .
N26 C58 1.24(4) .
C167 C172 1.40(4) .
C184 C183 1.46(5) .
C176 C177 1.37(5) .
C50 C55 1.40(4) .
C50 C51 1.41(4) .
C50 C56 1.48(4) .
C158 C159 1.36(4) .
C162 C163 1.37(4) .
C70 C71 1.24(5) .
C40 C41 1.38(4) .
C202 C203 1.37(4) .
C58 C56 1.34(4) .
C180 C181 1.40(4) .
C53 C54 1.35(4) .
C53 C59 1.53(4) .
C203 C204 1.40(4) .
C206 C205 1.34(4) .
C72 C73 1.33(5) .
C72 C71 1.50(5) .
C181 C182 1.40(5) .
C195 C194 1.41(6) .
C55 C54 1.40(4) .
C205 C204 1.31(4) .
C169 C170 1.30(5) .
C127 C128 1.43(5) .
C124 C123 1.38(4) .
C130 C129 1.41(5) .
C182 C183 1.38(5) .
C163 C164 1.45(5) .
C128 C129 1.45(6) .
C166 C165 1.39(5) .
C164 C165 1.31(5) .
C178 C177 1.46(5) .
C171 C170 1.28(5) .
C171 C172 1.40(5) .
C35 C36 1.49(3) .
C35 C37 1.50(3) .
C35 C35 1.63(4) 2_676
C36 N19 1.14(2) .
C37 N20 1.12(2) .
C48 N23 1.18(3) .
C48 C47 1.46(4) .
C47 C49 1.50(4) .
C47 C41 1.55(3) .
C47 C59 1.57(4) 2_667
C43 C42 1.35(3) .
C41 C42 1.39(4) .
C59 C61 1.38(4) .
C59 C60 1.50(4) .
C59 C47 1.57(4) 2_667
C196 C197 1.36(4) .
C196 C201 1.38(4) .
C13 O1 1.30(3) .
C197 C198 1.37(5) .
C201 C200 1.44(5) .
C60 N27 1.18(4) .
C61 N28 1.20(5) .
C200 C199 1.33(5) .
N24 C49 1.12(4) .
C199 C198 1.35(5) .
Cl1 C226 1.72(3) .
Cl2 C226 1.65(4) .
N13 C21 0.75(4) .
C20 C22 1.50(6) .
C20 C14 1.51(6) .
C20 C21 1.67(6) .
C22 N14 1.28(5) .
C15 C16 1.42(5) .
C15 C14 1.42(5) .
C18 C17 1.32(6) .
C18 C19 1.49(5) .
C17 C16 1.40(6) .
C17 C23 1.56(8) .
N15 C24 1.07(8) .
C24 C23 1.65(9) .
C23 C25 1.68(10) .
N16 C25 0.87(12) .
Cl4 C227 1.63(5) .
C227 Cl3 1.73(5) .
C19 C14 1.11(5) .
