#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/95/4109587.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_4109587
loop_
_publ_author_name
'Eric J. Schelter'
'Ferdi Karadas'
'Carolina Avendano'
'Andrey V. Prosvirin'
'Wolfgang Wernsdorfer'
'Kim R. Dunbar'
_publ_contact_author_address
;Department of Chemistry, Texas A&M University
P.O. Box 30012 
College Station, TX 77842-3012 (USA)
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_name        'Kim R. Dunbar'
_publ_section_title
;
 A Family of Mixed-Metal Cyanide Cubes with Alternating Octahedral and
 Tetrahedral Corners Exhibiting a Variety of Magnetic Behaviors Including
 Single Molecule Magnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8139
_journal_page_last               8149
_journal_paper_doi               10.1021/ja0683281
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'C176 H156 Cl4 Zn4 N12 P12 Re4 7.5(C2 H3 N) 2.25(C4 H8 O) 0.45(C H4 O)'
_chemical_formula_sum            'C200.45 H184.25 Cl4 N19 O2.7 P12 Re4 Zn4'
_chemical_formula_weight         4422.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   67.056(13)
_cell_length_b                   18.895(4)
_cell_length_c                   32.549(7)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.061
_cell_measurement_theta_min      2.166
_cell_volume                     39505(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       78
_diffrn_reflns_limit_h_min       -76
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            142837
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  0.6582
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             17676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.065
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.000000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2116
_refine_ls_number_reflns         33684
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          11.058
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²+363.4066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                27838
_reflns_number_total             33684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0683281si20061120_101513_2.cif
_cod_data_source_block           d:\ejs\struct~1\ejs57r~1\011904\c2c
_cod_original_cell_volume        39504(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C200.45 H184.25 Cl4 N19 O2.70 P12 Re4 Zn4'
_cod_database_code               4109587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.091263(4) 0.024224(14) 0.140064(8) 0.02219(7) Uani 1 1 d . B .
Re3 Re 0.192953(4) -0.202524(14) 0.203990(8) 0.02485(8) Uani 1 1 d . B .
Re4 Re 0.088056(5) -0.382490(14) 0.082982(8) 0.02768(8) Uani 1 1 d . B .
Re2 Re 0.109408(4) -0.255216(15) 0.325217(8) 0.02693(8) Uani 1 1 d . . .
Zn3 Zn 0.059146(12) -0.20956(4) 0.17440(2) 0.02528(17) Uani 1 1 d . . .
Zn2 Zn 0.129867(13) -0.15820(4) 0.07157(2) 0.02944(19) Uani 1 1 d . . .
Zn4 Zn 0.148409(12) -0.05059(4) 0.27662(2) 0.02641(18) Uani 1 1 d . . .
Zn1 Zn 0.144431(15) -0.40121(5) 0.23030(3) 0.0259(2) Uani 0.80 1 d P A 1
P9 P 0.21249(3) -0.10238(10) 0.18987(5) 0.0269(4) Uani 1 1 d . . .
P7 P 0.22104(3) -0.22182(10) 0.26900(6) 0.0274(4) Uani 1 1 d . . .
P4 P 0.09262(3) -0.17369(10) 0.36131(6) 0.0288(4) Uani 1 1 d . . .
P1 P 0.07140(3) 0.10578(10) 0.16997(6) 0.0300(4) Uani 1 1 d . . .
P2 P 0.10881(3) 0.12735(9) 0.12332(5) 0.0231(4) Uani 1 1 d . . .
P3 P 0.06393(3) 0.04259(9) 0.07371(5) 0.0244(4) Uani 1 1 d . . .
P8 P 0.21293(3) -0.27396(10) 0.16818(6) 0.0309(4) Uani 1 1 d . . .
P12 P 0.06994(3) -0.48591(10) 0.09592(6) 0.0304(4) Uani 1 1 d . . .
P5 P 0.13535(3) -0.27692(10) 0.39229(5) 0.0288(4) Uani 1 1 d . . .
P11 P 0.10574(3) -0.45786(9) 0.04496(6) 0.0305(4) Uani 1 1 d . . .
P10 P 0.06044(3) -0.37157(10) 0.01710(6) 0.0340(4) Uani 1 1 d . . .
Cl4 Cl 0.16411(3) 0.02879(11) 0.32534(6) 0.0436(5) Uani 1 1 d . . .
P6 P 0.08920(4) -0.34568(12) 0.34684(6) 0.0432(5) Uani 1 1 d . . .
Cl2 Cl 0.13479(4) -0.12978(11) 0.00921(6) 0.0491(5) Uani 1 1 d . B .
Cl1 Cl 0.15755(4) -0.50735(12) 0.24918(8) 0.0425(6) Uani 0.80 1 d P A 1
Cl3 Cl 0.02545(3) -0.21149(13) 0.16678(8) 0.0561(6) Uani 1 1 d . . .
C145 C 0.10363(14) 0.0230(5) 0.3199(3) 0.049(2) Uani 1 1 d . K .
H145 H 0.1035 0.0438 0.2933 0.059 Uiso 1 1 calc R . .
C8 C 0.17556(10) -0.1345(4) 0.2302(2) 0.0275(15) Uani 1 1 d . . .
C1 C 0.10904(11) -0.0428(4) 0.1142(2) 0.0271(15) Uani 1 1 d . . .
N3 N 0.12438(9) -0.0137(3) 0.23070(17) 0.0290(13) Uani 1 1 d . B .
C12 C 0.10242(12) -0.2907(4) 0.0728(2) 0.0302(16) Uani 1 1 d . . .
C5 C 0.08832(11) -0.2340(4) 0.2670(2) 0.0287(15) Uani 1 1 d . . .
C7 C 0.16812(13) -0.1930(3) 0.1472(2) 0.0342(18) Uani 1 1 d . . .
C3 C 0.11273(11) 0.0029(4) 0.1984(2) 0.0267(15) Uani 1 1 d . . .
N2 N 0.07019(10) -0.1204(3) 0.15736(18) 0.0338(14) Uani 1 1 d . B .
C10 C 0.11188(12) -0.3907(4) 0.1390(2) 0.0314(16) Uani 1 1 d . . .
C6 C 0.12762(11) -0.1780(4) 0.3091(2) 0.0273(15) Uani 1 1 d . . .
C144 C 0.09892(12) -0.0477(4) 0.3223(2) 0.0334(17) Uani 1 1 d . . .
H144 H 0.0954 -0.0755 0.2969 0.040 Uiso 1 1 calc R K .
C4 C 0.12213(11) -0.3238(4) 0.2898(2) 0.0331(17) Uani 1 1 d . . .
C11 C 0.07456(11) -0.3183(4) 0.1190(2) 0.0291(16) Uani 1 1 d . . .
N1 N 0.11874(9) -0.0812(3) 0.10062(18) 0.0317(14) Uani 1 1 d . B .
N7 N 0.15463(12) -0.1883(4) 0.1175(2) 0.0000(16) Uiso 0.50 1 d P B 1
C2 C 0.07728(11) -0.0670(4) 0.1517(2) 0.0281(15) Uani 1 1 d . . .
C42 C 0.24597(11) -0.1885(4) 0.2626(2) 0.0330(17) Uani 1 1 d . . .
H42A H 0.2475 -0.1383 0.2717 0.040 Uiso 1 1 calc R . .
H42B H 0.2575 -0.2151 0.2825 0.040 Uiso 1 1 calc R . .
N11 N 0.06850(10) -0.2814(3) 0.14091(19) 0.0362(15) Uani 1 1 d . B .
N6 N 0.13719(9) -0.1348(3) 0.29878(18) 0.0321(14) Uani 1 1 d . . .
C179 C 0.22709(11) -0.3125(4) 0.2906(2) 0.0318(16) Uani 1 1 d . . .
C143 C 0.09919(10) -0.0795(4) 0.3615(2) 0.0273(15) Uani 1 1 d . K .
N5 N 0.07721(10) -0.2222(3) 0.23329(19) 0.0339(14) Uani 1 1 d . . .
C197 C 0.20147(11) -0.0550(4) 0.1391(2) 0.0286(15) Uani 1 1 d . . .
C9 C 0.17546(11) -0.2830(4) 0.2197(2) 0.0309(16) Uani 1 1 d . . .
C24 C 0.09177(11) 0.2064(4) 0.1137(2) 0.0295(16) Uani 1 1 d . C .
H24A H 0.0937 0.2314 0.1413 0.035 Uiso 1 1 calc R . .
H24B H 0.0963 0.2389 0.0943 0.035 Uiso 1 1 calc R . .
C52 C 0.04995(12) -0.4593(4) -0.0027(2) 0.0354(18) Uani 1 1 d . . .
H52A H 0.0384 -0.4704 0.0095 0.043 Uiso 1 1 calc R . .
H52B H 0.0440 -0.4564 -0.0343 0.043 Uiso 1 1 calc R . .
C203 C 0.21686(10) -0.0253(4) 0.2264(2) 0.0311(16) Uani 1 1 d . . .
C148 C 0.10359(12) -0.0372(4) 0.3979(2) 0.0357(17) Uani 1 1 d . . .
H148 H 0.1031 -0.0573 0.4244 0.043 Uiso 1 1 calc R K .
N10 N 0.12478(10) -0.3945(3) 0.1711(2) 0.0369(15) Uani 1 1 d D A .
C43 C 0.24121(11) -0.2646(4) 0.1953(2) 0.0323(16) Uani 1 1 d . . .
H43A H 0.2453 -0.3023 0.2172 0.039 Uiso 1 1 calc R . .
H43B H 0.2488 -0.2734 0.1737 0.039 Uiso 1 1 calc R . .
C154 C 0.17001(12) -0.2227(5) 0.4555(2) 0.0394(19) Uani 1 1 d . . .
H154 H 0.1719 -0.2700 0.4657 0.047 Uiso 1 1 calc R K .
N8 N 0.16573(9) -0.0967(3) 0.24369(18) 0.0299(13) Uani 1 1 d . . .
C125 C 0.06550(11) -0.0085(4) 0.0267(2) 0.0280(15) Uani 1 1 d . C .
C215 C 0.06527(14) -0.3310(4) -0.0306(2) 0.044(2) Uani 1 1 d . . .
C53 C 0.08689(12) -0.5027(4) -0.0004(2) 0.0338(17) Uani 1 1 d . . .
H53A H 0.0841 -0.4716 -0.0259 0.041 Uiso 1 1 calc R . .
H53B H 0.0934 -0.5466 -0.0071 0.041 Uiso 1 1 calc R . .
C173 C 0.21937(11) -0.1791(4) 0.3190(2) 0.0306(16) Uani 1 1 d . . .
C204 C 0.21174(11) -0.0261(4) 0.2645(2) 0.0314(16) Uani 1 1 d . . .
H204 H 0.2070 -0.0687 0.2741 0.038 Uiso 1 1 calc R . .
C149 C 0.15286(10) -0.2059(4) 0.4197(2) 0.0288(16) Uani 1 1 d . K .
C199 C 0.17078(13) -0.0009(4) 0.0923(2) 0.0399(18) Uani 1 1 d . . .
H199 H 0.1566 0.0124 0.0865 0.048 Uiso 1 1 calc R . .
C217 C 0.08846(18) -0.2749(4) -0.0666(3) 0.056(3) Uani 1 1 d . . .
H217 H 0.1020 -0.2588 -0.0658 0.068 Uiso 1 1 calc R . .
N4 N 0.12873(10) -0.3587(3) 0.26764(19) 0.0365(14) Uiso 1 1 d D A .
C31 C 0.10109(11) -0.2765(4) 0.4302(2) 0.0322(16) Uani 1 1 d . . .
C40 C 0.27246(11) -0.1885(4) 0.2232(2) 0.0377(18) Uani 1 1 d . . .
H40A H 0.2793 -0.2314 0.2376 0.057 Uiso 1 1 calc R . .
H40B H 0.2782 -0.1470 0.2408 0.057 Uiso 1 1 calc R . .
H40C H 0.2750 -0.1840 0.1951 0.057 Uiso 1 1 calc R . .
C131 C 0.03626(11) 0.0274(4) 0.0716(2) 0.0326(17) Uani 1 1 d . C .
C233 C 0.08130(11) -0.5308(4) 0.1478(2) 0.0292(16) Uani 1 1 d . . .
C22 C 0.05792(11) 0.1711(4) 0.1298(2) 0.0356(17) Uani 1 1 d . C .
H22A H 0.0437 0.1531 0.1157 0.043 Uiso 1 1 calc R . .
H22B H 0.0564 0.2152 0.1450 0.043 Uiso 1 1 calc R . .
C23 C 0.06421(12) 0.1352(4) 0.0571(2) 0.0312(16) Uani 1 1 d . C .
H23A H 0.0751 0.1408 0.0423 0.037 Uiso 1 1 calc R . .
H23B H 0.0506 0.1460 0.0361 0.037 Uiso 1 1 calc R . .
N9 N 0.16524(9) -0.3257(3) 0.22827(19) 0.0354(14) Uani 1 1 d D A .
C54 C 0.06862(12) -0.5529(4) 0.0535(2) 0.0343(17) Uani 1 1 d . . .
H54A H 0.0816 -0.5811 0.0616 0.041 Uiso 1 1 calc R . .
H54B H 0.0569 -0.5855 0.0525 0.041 Uiso 1 1 calc R . .
C221 C 0.12497(12) -0.4168(4) 0.0220(2) 0.0387(18) Uani 1 1 d . . .
C192 C 0.19837(12) -0.2085(4) 0.0865(2) 0.0363(17) Uani 1 1 d . . .
H192 H 0.1904 -0.1786 0.0993 0.044 Uiso 1 1 calc R . .
C107 C 0.08451(13) 0.1616(4) 0.2166(2) 0.0334(17) Uani 1 1 d . C .
C227 C 0.12226(11) -0.5325(4) 0.0724(2) 0.0333(17) Uani 1 1 d . . .
C130 C 0.06245(11) 0.0206(4) -0.0140(2) 0.0327(16) Uani 1 1 d . . .
H130 H 0.0593 0.0695 -0.0187 0.039 Uiso 1 1 calc R C .
C126 C 0.06976(11) -0.0804(4) 0.0325(2) 0.0346(17) Uani 1 1 d . . .
H126 H 0.0714 -0.1015 0.0598 0.042 Uiso 1 1 calc R C .
C205 C 0.21339(11) 0.0350(4) 0.2891(2) 0.0369(18) Uani 1 1 d . . .
H205 H 0.2100 0.0336 0.3155 0.044 Uiso 1 1 calc R . .
C150 C 0.15057(11) -0.1370(4) 0.4063(2) 0.0329(17) Uani 1 1 d . . .
H150 H 0.1391 -0.1245 0.3825 0.039 Uiso 1 1 calc R K .
C198 C 0.18078(11) -0.0346(4) 0.1302(2) 0.0312(16) Uani 1 1 d . . .
H198 H 0.1734 -0.0440 0.1505 0.037 Uiso 1 1 calc R . .
C41 C 0.24875(11) -0.1932(4) 0.2172(2) 0.0303(16) Uani 1 1 d . . .
N12 N 0.11008(10) -0.2372(3) 0.06899(18) 0.0333(14) Uani 1 1 d . B .
C155 C 0.15464(12) -0.3445(4) 0.3911(2) 0.0356(17) Uani 1 1 d . K .
C34 C 0.08406(13) -0.3215(4) 0.3984(2) 0.043(2) Uani 1 1 d . . .
H34A H 0.0708 -0.2949 0.3917 0.051 Uiso 1 1 calc R . .
H34B H 0.0821 -0.3657 0.4131 0.051 Uiso 1 1 calc R . .
C33 C 0.12319(11) -0.3062(4) 0.4339(2) 0.0350(17) Uani 1 1 d . . .
H33A H 0.1224 -0.3585 0.4331 0.042 Uiso 1 1 calc R . .
H33B H 0.1325 -0.2926 0.4623 0.042 Uiso 1 1 calc R . .
C236 C 0.09842(13) -0.5862(4) 0.2296(2) 0.043(2) Uani 1 1 d . . .
H236 H 0.1041 -0.6054 0.2575 0.051 Uiso 1 1 calc R . .
C216 C 0.08484(15) -0.3082(4) -0.0305(2) 0.043(2) Uani 1 1 d . . .
H216 H 0.0962 -0.3151 -0.0055 0.052 Uiso 1 1 calc R . .
C232 C 0.13260(13) -0.5732(4) 0.0493(3) 0.0409(19) Uani 1 1 d . . .
H232 H 0.1304 -0.5647 0.0195 0.049 Uiso 1 1 calc R . .
C44 C 0.23899(11) -0.1285(4) 0.1892(2) 0.0318(16) Uani 1 1 d . . .
H44A H 0.2386 -0.1388 0.1592 0.038 Uiso 1 1 calc R . .
H44B H 0.2483 -0.0874 0.1987 0.038 Uiso 1 1 calc R . .
C209 C 0.03720(13) -0.3207(4) 0.0181(2) 0.0387(18) Uani 1 1 d . . .
C231 C 0.14621(13) -0.6265(4) 0.0699(3) 0.048(2) Uani 1 1 d . . .
H231 H 0.1530 -0.6551 0.0540 0.058 Uiso 1 1 calc R . .
C237 C 0.09565(13) -0.6279(4) 0.1940(2) 0.044(2) Uani 1 1 d . . .
H237 H 0.0998 -0.6762 0.1972 0.053 Uiso 1 1 calc R . .
C207 C 0.22529(12) 0.0981(4) 0.2372(2) 0.042(2) Uani 1 1 d . . .
H207 H 0.2301 0.1407 0.2278 0.051 Uiso 1 1 calc R . .
C151 C 0.16466(12) -0.0845(4) 0.4267(2) 0.0392(19) Uani 1 1 d . K .
H151 H 0.1627 -0.0369 0.4170 0.047 Uiso 1 1 calc R . .
C202 C 0.21258(12) -0.0400(4) 0.1099(2) 0.0367(18) Uani 1 1 d . . .
H202 H 0.2268 -0.0533 0.1158 0.044 Uiso 1 1 calc R . .
C1B C 0.05254(19) 0.0624(7) 0.1935(4) 0.024(3) Uiso 0.65 1 d P C 1
C196 C 0.22235(17) -0.3035(5) 0.0919(3) 0.064(3) Uani 1 1 d . . .
H196 H 0.2312 -0.3387 0.1085 0.077 Uiso 1 1 calc R . .
C180 C 0.21543(12) -0.3702(4) 0.2723(2) 0.0387(18) Uani 1 1 d . . .
H180 H 0.2051 -0.3643 0.2455 0.046 Uiso 1 1 calc R . .
C51 C 0.06566(12) -0.5222(4) 0.0075(2) 0.0347(17) Uani 1 1 d . . .
C182 C 0.23299(13) -0.4454(4) 0.3302(2) 0.041(2) Uani 1 1 d . . .
H182 H 0.2348 -0.4901 0.3442 0.049 Uiso 1 1 calc R . .
C146 C 0.10860(15) 0.0631(5) 0.3573(3) 0.054(2) Uani 1 1 d . . .
H146 H 0.1120 0.1117 0.3561 0.065 Uiso 1 1 calc R K .
C21 C 0.06822(11) 0.1906(4) 0.0939(2) 0.0311(16) Uani 1 1 d . . .
C152 C 0.18122(12) -0.1025(5) 0.4608(2) 0.044(2) Uani 1 1 d . . .
H152 H 0.1909 -0.0670 0.4744 0.053 Uiso 1 1 calc R K .
C153 C 0.18406(12) -0.1707(5) 0.4756(2) 0.048(2) Uani 1 1 d . K .
H153 H 0.1956 -0.1823 0.4995 0.058 Uiso 1 1 calc R . .
C4S C -0.02427(19) -0.2723(7) 0.1069(4) 0.086(4) Uiso 1 1 d . . .
H4S1 H -0.0295 -0.2634 0.1316 0.129 Uiso 1 1 calc R . .
H4S2 H -0.0097 -0.2570 0.1136 0.129 Uiso 1 1 calc R . .
H4S3 H -0.0252 -0.3231 0.1003 0.129 Uiso 1 1 calc R . .
C230 C 0.14993(13) -0.6378(4) 0.1136(3) 0.046(2) Uani 1 1 d . . .
H230 H 0.1596 -0.6730 0.1278 0.055 Uiso 1 1 calc R . .
C211 C 0.0239(2) -0.2118(5) 0.0373(3) 0.069(3) Uani 1 1 d . . .
H211 H 0.0263 -0.1658 0.0495 0.082 Uiso 1 1 calc R . .
C178 C 0.23572(12) -0.1438(5) 0.3465(2) 0.043(2) Uani 1 1 d . . .
H178 H 0.2486 -0.1401 0.3400 0.052 Uiso 1 1 calc R . .
C235 C 0.09273(13) -0.5155(4) 0.2243(2) 0.043(2) Uani 1 1 d . . .
H235 H 0.0949 -0.4856 0.2487 0.051 Uiso 1 1 calc R . .
C181 C 0.21811(13) -0.4372(4) 0.2912(3) 0.0422(19) Uani 1 1 d . . .
H181 H 0.2099 -0.4761 0.2776 0.051 Uiso 1 1 calc R . .
C128 C 0.06878(13) -0.0922(5) -0.0409(3) 0.047(2) Uani 1 1 d . . .
H128 H 0.0701 -0.1209 -0.0639 0.056 Uiso 1 1 calc R C .
C201 C 0.20238(13) -0.0049(4) 0.0716(2) 0.043(2) Uani 1 1 d . . .
H201 H 0.2099 0.0063 0.0517 0.052 Uiso 1 1 calc R . .
C234 C 0.08392(12) -0.4881(4) 0.1838(2) 0.0381(18) Uani 1 1 d . . .
H234 H 0.0796 -0.4400 0.1805 0.046 Uiso 1 1 calc R . .
C190 C 0.22384(14) -0.4203(5) 0.1763(3) 0.053(2) Uani 1 1 d . . .
H190 H 0.2380 -0.4059 0.1848 0.063 Uiso 1 1 calc R . .
C213 C -0.00006(17) -0.3028(6) 0.0024(4) 0.075(3) Uani 1 1 d . . .
H213 H -0.0139 -0.3195 -0.0090 0.090 Uiso 1 1 calc R . .
C157 C 0.18032(14) -0.3813(5) 0.3567(3) 0.054(2) Uani 1 1 d . K .
H157 H 0.1877 -0.3732 0.3361 0.065 Uiso 1 1 calc R . .
C185 C 0.20813(12) -0.3699(4) 0.1658(2) 0.0339(17) Uani 1 1 d . . .
C228 C 0.12585(12) -0.5458(4) 0.1159(2) 0.0359(17) Uani 1 1 d . . .
H228 H 0.1188 -0.5187 0.1319 0.043 Uiso 1 1 calc R . .
C229 C 0.13968(13) -0.5981(4) 0.1361(3) 0.043(2) Uani 1 1 d . . .
H229 H 0.1421 -0.6063 0.1659 0.051 Uiso 1 1 calc R . .
C210 C 0.04047(14) -0.2541(4) 0.0362(2) 0.045(2) Uani 1 1 d . . .
H210 H 0.0543 -0.2373 0.0481 0.054 Uiso 1 1 calc R . .
C174 C 0.20039(12) -0.1841(4) 0.3282(2) 0.0379(18) Uani 1 1 d . . .
H174 H 0.1891 -0.2083 0.3090 0.045 Uiso 1 1 calc R . .
C218 C 0.0722(2) -0.2664(6) -0.1025(3) 0.071(3) Uani 1 1 d . . .
H218 H 0.0745 -0.2447 -0.1271 0.085 Uiso 1 1 calc R . .
C129 C 0.06404(13) -0.0216(4) -0.0477(2) 0.043(2) Uani 1 1 d . C .
H129 H 0.0619 -0.0018 -0.0755 0.051 Uiso 1 1 calc R . .
C127 C 0.07156(13) -0.1211(4) -0.0013(2) 0.045(2) Uani 1 1 d . C .
H127 H 0.0748 -0.1700 0.0030 0.054 Uiso 1 1 calc R . .
C30 C 0.09778(13) -0.2826(5) 0.4748(2) 0.047(2) Uani 1 1 d . . .
H30A H 0.1078 -0.2522 0.4950 0.070 Uiso 1 1 calc R . .
H30B H 0.0998 -0.3318 0.4846 0.070 Uiso 1 1 calc R . .
H30C H 0.0836 -0.2676 0.4733 0.070 Uiso 1 1 calc R . .
C194 C 0.20784(16) -0.2432(5) 0.0247(3) 0.058(3) Uani 1 1 d . . .
H194 H 0.2070 -0.2372 -0.0048 0.070 Uiso 1 1 calc R . .
N2S N -0.04730(16) -0.2015(5) 0.0414(3) 0.085(3) Uiso 1 1 d . . .
C240 C 0.03382(15) -0.4189(5) 0.1038(4) 0.064(3) Uani 1 1 d . . .
H240 H 0.0415 -0.3763 0.1047 0.076 Uiso 1 1 calc R . .
C206 C 0.21984(12) 0.0973(4) 0.2753(3) 0.0389(18) Uani 1 1 d . . .
H206 H 0.2206 0.1394 0.2916 0.047 Uiso 1 1 calc R . .
C212 C 0.00368(19) -0.2364(6) 0.0206(4) 0.075(3) Uani 1 1 d . . .
H212 H -0.0077 -0.2072 0.0216 0.090 Uiso 1 1 calc R . .
C191 C 0.21119(12) -0.2589(4) 0.1113(2) 0.0359(18) Uani 1 1 d . . .
C208 C 0.22380(12) 0.0378(4) 0.2133(2) 0.0387(18) Uani 1 1 d . . .
H208 H 0.2276 0.0390 0.1873 0.046 Uiso 1 1 calc R . .
C3S C -0.03671(17) -0.2332(6) 0.0701(3) 0.066(3) Uiso 1 1 d . . .
C50 C 0.05562(13) -0.5822(4) -0.0241(2) 0.0423(19) Uani 1 1 d . . .
H50A H 0.0543 -0.5670 -0.0535 0.063 Uiso 1 1 calc R . .
H50B H 0.0418 -0.5931 -0.0212 0.063 Uiso 1 1 calc R . .
H50C H 0.0644 -0.6246 -0.0175 0.063 Uiso 1 1 calc R . .
C36B C 0.0213(2) 0.0424(8) 0.0342(5) 0.034(3) Uiso 0.50 1 d P C 1
H36B H 0.0250 0.0631 0.0109 0.041 Uiso 0.50 1 calc PR C 1
C177 C 0.23336(15) -0.1136(6) 0.3836(3) 0.067(3) Uani 1 1 d . . .
H177 H 0.2447 -0.0897 0.4029 0.080 Uiso 1 1 calc R . .
C160 C 0.15866(14) -0.4051(5) 0.4162(3) 0.053(2) Uani 1 1 d . . .
H160 H 0.1514 -0.4132 0.4369 0.063 Uiso 1 1 calc R K .
C214 C 0.01673(15) -0.3451(5) 0.0012(3) 0.060(3) Uani 1 1 d . . .
H214 H 0.0143 -0.3910 -0.0113 0.073 Uiso 1 1 calc R . .
C193 C 0.19679(13) -0.2003(4) 0.0433(2) 0.044(2) Uani 1 1 d . . .
H193 H 0.1880 -0.1648 0.0269 0.053 Uiso 1 1 calc R . .
C239 C 0.04260(12) -0.4809(4) 0.0975(2) 0.0337(17) Uani 1 1 d . . .
C68A C 0.0640(2) -0.3821(8) 0.2654(5) 0.040(3) Uiso 0.60 1 d P D 1
H68A H 0.0758 -0.3729 0.2557 0.048 Uiso 0.50 1 calc PR D 1
C2B C 0.0591(2) 0.0035(6) 0.2196(4) 0.030(3) Uiso 0.65 1 d P C 1
H2B H 0.0729 -0.0131 0.2249 0.036 Uiso 0.50 1 calc PR C 1
C67A C 0.06501(19) -0.3731(7) 0.3091(4) 0.027(3) Uiso 0.60 1 d P D 1
C158 C 0.18424(16) -0.4416(6) 0.3814(3) 0.067(3) Uani 1 1 d . . .
H158 H 0.1943 -0.4746 0.3780 0.081 Uiso 1 1 calc R K .
C242 C 0.00229(15) -0.4748(6) 0.1056(4) 0.071(3) Uani 1 1 d . . .
H242 H -0.0117 -0.4722 0.1066 0.086 Uiso 1 1 calc R . .
C6B C 0.0324(2) 0.0872(8) 0.1862(5) 0.044(4) Uiso 0.65 1 d P C 1
H6B H 0.0282 0.1282 0.1690 0.053 Uiso 0.50 1 calc PR C 1
C195 C 0.22074(18) -0.2972(6) 0.0490(3) 0.075(3) Uani 1 1 d . . .
H195 H 0.2281 -0.3285 0.0357 0.090 Uiso 1 1 calc R . .
C156 C 0.16595(12) -0.3327(4) 0.3613(2) 0.0396(18) Uani 1 1 d . . .
H156 H 0.1636 -0.2909 0.3443 0.048 Uiso 1 1 calc R K .
C184 C 0.24232(12) -0.3222(4) 0.3300(2) 0.0390(18) Uani 1 1 d . . .
H184 H 0.2506 -0.2833 0.3435 0.047 Uiso 1 1 calc R . .
C241 C 0.01389(16) -0.4153(6) 0.1090(4) 0.074(3) Uani 1 1 d . . .
H241 H 0.0085 -0.3712 0.1149 0.089 Uiso 1 1 calc R . .
C32 C 0.09900(12) -0.1965(4) 0.4189(2) 0.0343(17) Uani 1 1 d . D .
H32A H 0.1123 -0.1730 0.4340 0.041 Uiso 1 1 calc R . .
H32B H 0.0881 -0.1763 0.4303 0.041 Uiso 1 1 calc R . .
C120 C 0.11474(11) 0.0701(4) 0.04748(19) 0.0259(15) Uani 1 1 d . . .
H120 H 0.1053 0.0342 0.0501 0.031 Uiso 1 1 calc R C .
C119 C 0.11899(11) 0.1248(4) 0.0764(2) 0.0288(16) Uani 1 1 d . C .
C114 C 0.14766(11) 0.1032(4) 0.1797(2) 0.0331(17) Uani 1 1 d . . .
H114 H 0.1453 0.0564 0.1687 0.040 Uiso 1 1 calc R C .
C113 C 0.13262(11) 0.1553(4) 0.1640(2) 0.0268(15) Uani 1 1 d . C .
C124 C 0.13269(12) 0.1787(4) 0.0716(2) 0.0374(18) Uani 1 1 d . . .
H124 H 0.1357 0.2175 0.0909 0.045 Uiso 1 1 calc R C .
C118 C 0.13670(12) 0.2246(4) 0.1793(2) 0.0367(18) Uani 1 1 d . . .
H118 H 0.1269 0.2610 0.1683 0.044 Uiso 1 1 calc R C .
C183 C 0.24531(13) -0.3883(5) 0.3490(3) 0.044(2) Uani 1 1 d . . .
H183 H 0.2559 -0.3947 0.3753 0.052 Uiso 1 1 calc R . .
C122 C 0.13759(12) 0.1184(4) 0.0097(2) 0.0356(18) Uani 1 1 d . . .
H122 H 0.1440 0.1160 -0.0129 0.043 Uiso 1 1 calc R C .
C222 C 0.13991(13) -0.3747(4) 0.0502(3) 0.0396(18) Uani 1 1 d . . .
H222 H 0.1394 -0.3677 0.0787 0.048 Uiso 1 1 calc R . .
C108 C 0.10557(13) 0.1573(4) 0.2363(2) 0.0381(19) Uani 1 1 d . . .
H108 H 0.1140 0.1265 0.2253 0.046 Uiso 1 1 calc R C .
C121 C 0.12406(11) 0.0661(4) 0.0143(2) 0.0298(16) Uani 1 1 d . C .
H121 H 0.1211 0.0274 -0.0051 0.036 Uiso 1 1 calc R . .
C109 C 0.11451(15) 0.1981(4) 0.2725(2) 0.049(2) Uani 1 1 d . C .
H109 H 0.1290 0.1950 0.2861 0.059 Uiso 1 1 calc R . .
C186 C 0.18767(12) -0.3922(4) 0.1529(2) 0.0358(17) Uani 1 1 d . . .
H186 H 0.1769 -0.3579 0.1452 0.043 Uiso 1 1 calc R . .
C20 C 0.05746(13) 0.2585(4) 0.0731(3) 0.0410(19) Uani 1 1 d . C .
H20A H 0.0604 0.2967 0.0943 0.061 Uiso 1 1 calc R . .
H20B H 0.0424 0.2506 0.0627 0.061 Uiso 1 1 calc R . .
H20C H 0.0627 0.2716 0.0490 0.061 Uiso 1 1 calc R . .
C117 C 0.15516(13) 0.2401(5) 0.2106(3) 0.046(2) Uani 1 1 d . C .
H117 H 0.1579 0.2870 0.2210 0.055 Uiso 1 1 calc R . .
C133 C 0.01032(12) -0.0370(5) 0.0939(3) 0.044(2) Uani 1 1 d . C .
H133 H 0.0072 -0.0730 0.1115 0.053 Uiso 1 1 calc R . .
C147 C 0.10863(14) 0.0332(4) 0.3965(2) 0.044(2) Uani 1 1 d . K .
H147 H 0.1121 0.0611 0.4219 0.053 Uiso 1 1 calc R . .
C132 C 0.03084(12) -0.0226(4) 0.0958(3) 0.045(2) Uani 1 1 d . . .
H132 H 0.0415 -0.0493 0.1150 0.054 Uiso 1 1 calc R C .
C123 C 0.14181(12) 0.1747(4) 0.0384(2) 0.0404(19) Uani 1 1 d . C .
H123 H 0.1511 0.2109 0.0353 0.048 Uiso 1 1 calc R . .
C238 C 0.08690(13) -0.6007(4) 0.1532(2) 0.0388(19) Uani 1 1 d . . .
H238 H 0.0848 -0.6307 0.1289 0.047 Uiso 1 1 calc R . .
C115 C 0.16594(13) 0.1189(5) 0.2109(3) 0.046(2) Uani 1 1 d . C .
H115 H 0.1760 0.0831 0.2216 0.055 Uiso 1 1 calc R . .
C200 C 0.18161(14) 0.0136(5) 0.0624(3) 0.048(2) Uani 1 1 d . . .
H200 H 0.1747 0.0359 0.0360 0.057 Uiso 1 1 calc R . .
C226 C 0.12595(14) -0.4274(4) -0.0195(3) 0.047(2) Uani 1 1 d . . .
H226 H 0.1159 -0.4564 -0.0385 0.056 Uiso 1 1 calc R . .
C112 C 0.07226(15) 0.2073(4) 0.2336(3) 0.048(2) Uani 1 1 d . . .
H112 H 0.0577 0.2102 0.2207 0.058 Uiso 1 1 calc R C .
C110 C 0.10238(19) 0.2431(4) 0.2888(3) 0.059(3) Uani 1 1 d . . .
H110 H 0.1086 0.2707 0.3136 0.070 Uiso 1 1 calc R C .
C116 C 0.16939(14) 0.1872(5) 0.2263(3) 0.055(2) Uani 1 1 d . . .
H116 H 0.1818 0.1978 0.2481 0.066 Uiso 1 1 calc R C .
C223 C 0.15554(14) -0.3431(5) 0.0365(3) 0.050(2) Uani 1 1 d . . .
H223 H 0.1657 -0.3143 0.0556 0.060 Uiso 1 1 calc R . .
C175 C 0.19800(13) -0.1540(5) 0.3648(3) 0.054(2) Uani 1 1 d . . .
H175 H 0.1850 -0.1577 0.3710 0.065 Uiso 1 1 calc R . .
C111 C 0.08166(19) 0.2477(5) 0.2692(3) 0.062(3) Uani 1 1 d . C .
H111 H 0.0734 0.2793 0.2802 0.074 Uiso 1 1 calc R . .
C225 C 0.14155(16) -0.3957(5) -0.0334(3) 0.058(2) Uani 1 1 d . . .
H225 H 0.1421 -0.4030 -0.0619 0.070 Uiso 1 1 calc R . .
C188 C 0.19841(16) -0.5120(5) 0.1615(3) 0.058(2) Uani 1 1 d . . .
H188 H 0.1951 -0.5610 0.1599 0.069 Uiso 1 1 calc R . .
C244 C 0.03085(15) -0.5418(5) 0.0967(4) 0.071(3) Uani 1 1 d . . .
H244 H 0.0368 -0.5863 0.0933 0.086 Uiso 1 1 calc R . .
C176 C 0.21422(16) -0.1185(6) 0.3926(3) 0.076(4) Uani 1 1 d . . .
H176 H 0.2125 -0.0973 0.4178 0.092 Uiso 1 1 calc R . .
C189 C 0.21891(17) -0.4917(5) 0.1742(3) 0.065(3) Uani 1 1 d . . .
H189 H 0.2296 -0.5263 0.1816 0.078 Uiso 1 1 calc R . .
C159 C 0.17335(17) -0.4541(5) 0.4113(3) 0.072(3) Uani 1 1 d . K .
H159 H 0.1759 -0.4959 0.4283 0.086 Uiso 1 1 calc R . .
C224 C 0.15626(15) -0.3537(5) -0.0056(3) 0.060(3) Uani 1 1 d . . .
H224 H 0.1669 -0.3319 -0.0151 0.071 Uiso 1 1 calc R . .
C220 C 0.04921(18) -0.3217(7) -0.0680(3) 0.081(4) Uani 1 1 d . . .
H220 H 0.0356 -0.3381 -0.0694 0.097 Uiso 1 1 calc R . .
C243 C 0.01110(17) -0.5402(6) 0.1007(4) 0.086(4) Uani 1 1 d . . .
H243 H 0.0035 -0.5827 0.1001 0.103 Uiso 1 1 calc R . .
C134 C -0.00497(15) -0.0001(7) 0.0675(4) 0.091(4) Uani 1 1 d . . .
H134 H -0.0182 0.0075 0.0722 0.110 Uiso 1 1 calc R C 1
C3B C 0.0457(2) -0.0307(7) 0.2378(4) 0.042(3) Uiso 0.65 1 d P C 1
H3B H 0.0502 -0.0699 0.2564 0.051 Uiso 0.50 1 calc PR C 1
C219 C 0.0527(2) -0.2889(7) -0.1035(3) 0.088(4) Uani 1 1 d . . .
H219 H 0.0414 -0.2819 -0.1286 0.106 Uiso 1 1 calc R . .
C187 C 0.18262(15) -0.4630(5) 0.1509(3) 0.052(2) Uani 1 1 d . . .
H187 H 0.1685 -0.4777 0.1424 0.063 Uiso 1 1 calc R . .
C4B C 0.0248(3) -0.0058(8) 0.2277(5) 0.056(4) Uiso 0.65 1 d P C 1
H4B H 0.0151 -0.0313 0.2383 0.068 Uiso 0.50 1 calc PR C 1
C72A C 0.0478(2) -0.3912(8) 0.3244(4) 0.045(3) Uiso 0.60 1 d P D 1
H72A H 0.0486 -0.3874 0.3540 0.054 Uiso 0.50 1 calc PR D 1
C5B C 0.0181(3) 0.0534(12) 0.2036(6) 0.066(5) Uiso 0.65 1 d P C 1
H5B H 0.0043 0.0708 0.1988 0.079 Uiso 0.50 1 calc PR C 1
C35B C 0.0007(2) 0.0274(8) 0.0304(5) 0.037(4) Uiso 0.50 1 d P C 1
H35B H -0.0096 0.0350 0.0040 0.045 Uiso 0.50 1 calc PR C 1
C70A C 0.0282(3) -0.4228(9) 0.2513(5) 0.065(4) Uiso 0.60 1 d P D 1
H70A H 0.0158 -0.4401 0.2315 0.078 Uiso 0.50 1 calc PR D 1
C69A C 0.0455(2) -0.4048(8) 0.2370(5) 0.051(4) Uiso 0.60 1 d P D 1
H69A H 0.0444 -0.4082 0.2073 0.062 Uiso 0.50 1 calc PR D 1
C71A C 0.0294(3) -0.4152(9) 0.2942(5) 0.062(4) Uiso 0.60 1 d P D 1
H71A H 0.0176 -0.4263 0.3035 0.074 Uiso 0.50 1 calc PR D 1
N1S N 0.0134(3) 0.2797(10) 0.1312(6) 0.181(7) Uiso 1 1 d D . .
C1S C 0.0027(4) 0.2410(12) 0.1082(7) 0.194(10) Uiso 1 1 d D . .
C2S C -0.0122(4) 0.1877(12) 0.0840(7) 0.226(11) Uiso 1 1 d D . .
H2S1 H -0.0084 0.1410 0.0970 0.339 Uiso 1 1 calc R . .
H2S2 H -0.0118 0.1867 0.0542 0.339 Uiso 1 1 calc R . .
H2S3 H -0.0263 0.2001 0.0848 0.339 Uiso 1 1 calc R . .
O5S O 0.23767(11) -0.4125(4) -0.1038(2) 0.082(2) Uiso 1 1 d D E .
N4S N 0.29136(17) -0.2091(6) 0.3494(3) 0.094(3) Uiso 1 1 d . . .
C27S C 0.2389(2) -0.4553(4) -0.0670(3) 0.098(4) Uiso 1 1 d D . .
C30S C 0.24184(19) -0.3411(4) -0.0896(3) 0.099(4) Uiso 1 1 d D . .
C7S C 0.3000(2) -0.2636(8) 0.3592(4) 0.097(4) Uiso 1 1 d . . .
C29S C 0.2378(2) -0.3414(6) -0.0458(3) 0.128(5) Uiso 1 1 d D E .
N3S N 0.1347(3) 0.2497(10) 0.3884(6) 0.179(7) Uiso 1 1 d . . .
C5S C 0.1464(3) 0.2031(11) 0.4060(6) 0.141(6) Uiso 1 1 d . . .
C28B C 0.2490(3) -0.4100(7) -0.0275(2) 0.095(8) Uiso 0.50 1 d PD E 1
C6S C 0.1597(2) 0.1457(8) 0.4215(5) 0.109(5) Uiso 1 1 d . . .
H6S1 H 0.1571 0.1083 0.3998 0.163 Uiso 1 1 calc R . .
H6S2 H 0.1572 0.1274 0.4477 0.163 Uiso 1 1 calc R . .
H6S3 H 0.1742 0.1614 0.4279 0.163 Uiso 1 1 calc R . .
C8S C 0.3074(2) -0.3286(8) 0.3739(5) 0.111(5) Uiso 1 1 d . . .
H8S1 H 0.3059 -0.3356 0.4028 0.166 Uiso 1 1 calc R . .
H8S2 H 0.3221 -0.3320 0.3750 0.166 Uiso 1 1 calc R . .
H8S3 H 0.2995 -0.3651 0.3547 0.166 Uiso 1 1 calc R . .
O3S O 0.2211(2) -0.5139(10) 0.0427(6) 0.128(7) Uiso 0.50 1 d PD F 1
C20S C 0.1954(3) -0.6023(8) 0.0380(9) 0.137(12) Uiso 0.50 1 d PD F 1
H20D H 0.1868 -0.6385 0.0188 0.164 Uiso 0.50 1 calc PR F 1
H20E H 0.1986 -0.6180 0.0682 0.164 Uiso 0.50 1 calc PR F 1
C22S C 0.2036(3) -0.4821(8) 0.0516(6) 0.080(6) Uiso 0.50 1 d PD F 1
H22C H 0.2013 -0.4338 0.0393 0.096 Uiso 0.50 1 calc PR F 1
H22D H 0.2057 -0.4790 0.0829 0.096 Uiso 0.50 1 calc PR F 1
C21S C 0.1854(2) -0.5296(11) 0.0310(7) 0.097(8) Uiso 0.50 1 d PD F 1
H21A H 0.1796 -0.5189 0.0000 0.116 Uiso 0.50 1 calc PR F 1
H21B H 0.1743 -0.5251 0.0452 0.116 Uiso 0.50 1 calc PR F 1
C19S C 0.2148(3) -0.5825(10) 0.0251(8) 0.138(12) Uiso 0.50 1 d PD F 1
H19A H 0.2261 -0.6174 0.0368 0.165 Uiso 0.50 1 calc PR F 1
H19B H 0.2118 -0.5816 -0.0065 0.165 Uiso 0.50 1 calc PR F 1
C61A C 0.1014(3) -0.4406(7) 0.3550(4) 0.029(3) Uiso 0.60 1 d P D 1
C66A C 0.0901(2) -0.4909(7) 0.3737(4) 0.036(3) Uiso 0.60 1 d P D 1
H66A H 0.0788 -0.4754 0.3837 0.043 Uiso 0.50 1 calc PR D 1
C65A C 0.0957(3) -0.5609(8) 0.3769(5) 0.041(3) Uiso 0.60 1 d P D 1
H65A H 0.0879 -0.5941 0.3879 0.050 Uiso 0.50 1 calc PR D 1
C64A C 0.1130(3) -0.5837(8) 0.3639(4) 0.045(3) Uiso 0.60 1 d P D 1
H64A H 0.1172 -0.6319 0.3669 0.054 Uiso 0.50 1 calc PR D 1
C63A C 0.1240(3) -0.5334(8) 0.3465(5) 0.046(4) Uiso 0.60 1 d P D 1
H63A H 0.1355 -0.5487 0.3374 0.055 Uiso 0.50 1 calc PR D 1
C62A C 0.1185(3) -0.4632(8) 0.3425(5) 0.041(4) Uiso 0.60 1 d P D 1
H62A H 0.1263 -0.4304 0.3312 0.049 Uiso 0.50 1 calc PR D 1
N6S N 0.0403(3) -0.4617(10) -0.1190(6) 0.082(5) Uiso 0.50 1 d PD G 1
C35A C 0.0000(3) 0.0721(9) 0.0564(5) 0.047(4) Uiso 0.50 1 d P C 2
H35A H -0.0101 0.1087 0.0500 0.056 Uiso 0.50 1 calc PR C 2
C36A C 0.0205(3) 0.0835(9) 0.0556(5) 0.043(4) Uiso 0.50 1 d P C 2
H36A H 0.0243 0.1268 0.0450 0.052 Uiso 0.50 1 calc PR C 2
N5S N 0.2238(8) -0.067(3) -0.0712(18) 0.59(4) Uiso 1 1 d D H 1
C11S C 0.0406(5) -0.4358(15) -0.1504(7) 0.108(9) Uiso 0.50 1 d PD G 1
C9S C 0.2228(4) -0.1084(19) -0.0977(12) 0.267(14) Uiso 1 1 d D H 1
C10S C 0.2175(5) -0.1706(17) -0.1263(10) 0.271(15) Uiso 1 1 d D H 1
H10A H 0.2248 -0.2124 -0.1113 0.407 Uiso 1 1 calc R H 1
H10B H 0.2218 -0.1620 -0.1522 0.407 Uiso 1 1 calc R H 1
H10C H 0.2025 -0.1789 -0.1342 0.407 Uiso 1 1 calc R H 1
C14S C 0.2251(2) -0.2960(8) 0.4377(5) 0.116(5) Uiso 1 1 d D . .
C3SA C 0.2439(4) -0.3373(16) 0.4588(10) 0.118(10) Uiso 0.50 1 d PD I 1
N7SA N 0.2588(3) -0.3665(11) 0.4751(6) 0.095(6) Uiso 0.50 1 d PD I 1
C61B C 0.0937(4) -0.4304(10) 0.3578(6) 0.029(5) Uiso 0.40 1 d P D 2
C66B C 0.0794(3) -0.4774(10) 0.3695(6) 0.032(4) Uiso 0.40 1 d P D 2
H66B H 0.0670 -0.4593 0.3741 0.038 Uiso 0.50 1 calc PR D 2
C65B C 0.0838(4) -0.5502(12) 0.3741(7) 0.045(5) Uiso 0.40 1 d P D 2
H65B H 0.0749 -0.5815 0.3833 0.055 Uiso 0.50 1 calc PR D 2
C64B C 0.1019(3) -0.5754(10) 0.3647(5) 0.023(4) Uiso 0.40 1 d P D 2
H64B H 0.1050 -0.6244 0.3688 0.028 Uiso 0.50 1 calc PR D 2
C63B C 0.1149(4) -0.5340(12) 0.3503(7) 0.040(5) Uiso 0.40 1 d P D 2
H63B H 0.1264 -0.5541 0.3429 0.048 Uiso 0.50 1 calc PR D 2
C62B C 0.1111(4) -0.4592(10) 0.3462(6) 0.027(5) Uiso 0.40 1 d P D 2
H62B H 0.1200 -0.4292 0.3360 0.033 Uiso 0.50 1 calc PR D 2
C3SB C 0.2479(2) -0.2928(15) 0.4485(10) 0.111(10) Uiso 0.50 1 d PD I 2
N7SB N 0.2655(2) -0.3001(17) 0.4575(10) 0.159(12) Uiso 0.50 1 d PD I 2
Cl1A Cl 0.12159(18) -0.2166(4) 0.1964(4) 0.29(3) Uani 0.20 1 d PD A 2
C12S C 0.0426(5) -0.4097(17) -0.1917(7) 0.131(11) Uiso 0.50 1 d PD G 1
H12A H 0.0478 -0.3610 -0.1882 0.197 Uiso 0.50 1 calc PR G 1
H12B H 0.0289 -0.4107 -0.2132 0.197 Uiso 0.50 1 calc PR G 1
H12C H 0.0523 -0.4399 -0.2011 0.197 Uiso 0.50 1 calc PR G 1
C1A C 0.0476(4) 0.0761(13) 0.1812(8) 0.028(6) Uiso 0.35 1 d P C 2
C6A C 0.0278(4) 0.1034(15) 0.1710(9) 0.041(6) Uiso 0.35 1 d P C 2
H6A H 0.0253 0.1446 0.1536 0.049 Uiso 0.50 1 calc PR C 2
C5A C 0.0118(5) 0.0785(16) 0.1829(9) 0.059(7) Uiso 0.35 1 d P C 2
H5A H -0.0015 0.1007 0.1755 0.071 Uiso 0.50 1 calc PR C 2
C4A C 0.0161(4) 0.0193(16) 0.2064(8) 0.044(6) Uiso 0.35 1 d P C 2
H4A H 0.0048 -0.0003 0.2147 0.053 Uiso 0.50 1 calc PR C 2
C3A C 0.0352(5) -0.0186(18) 0.2206(10) 0.065(8) Uiso 0.35 1 d P C 2
H3A H 0.0371 -0.0612 0.2368 0.078 Uiso 0.50 1 calc PR C 2
C2A C 0.0512(4) 0.0165(13) 0.2071(7) 0.030(5) Uiso 0.35 1 d P C 2
H2A H 0.0649 -0.0020 0.2164 0.036 Uiso 0.50 1 calc PR C 2
C5SB C 0.0430(4) -0.1414(11) -0.1901(7) 0.078(6) Uiso 0.50 1 d PD J 1
C67B C 0.0598(4) -0.3456(14) 0.3144(8) 0.053(6) Uiso 0.40 1 d P D 2
C72B C 0.0424(4) -0.3365(14) 0.3268(9) 0.066(7) Uiso 0.40 1 d P D 2
H72B H 0.0434 -0.3293 0.3561 0.080 Uiso 0.50 1 calc PR D 2
C71B C 0.0232(5) -0.3376(17) 0.2962(10) 0.089(9) Uiso 0.40 1 d P D 2
H71B H 0.0107 -0.3333 0.3044 0.107 Uiso 0.50 1 calc PR D 2
C70B C 0.0223(6) -0.3450(18) 0.2546(11) 0.097(10) Uiso 0.40 1 d P D 2
H70B H 0.0091 -0.3404 0.2340 0.116 Uiso 0.50 1 calc PR D 2
C69B C 0.0379(4) -0.3575(15) 0.2404(9) 0.070(7) Uiso 0.40 1 d P D 2
H69B H 0.0360 -0.3651 0.2107 0.084 Uiso 0.50 1 calc PR D 2
C68B C 0.0586(4) -0.3600(14) 0.2708(8) 0.054(7) Uiso 0.40 1 d P D 2
H68B H 0.0706 -0.3707 0.2621 0.065 Uiso 0.50 1 calc PR D 2
C5SA C 0.0378(5) -0.1077(17) -0.1636(12) 0.153(14) Uiso 0.50 1 d PD J 2
N8SB N 0.0339(3) -0.1918(11) -0.2020(7) 0.107(7) Uiso 0.50 1 d PD J 1
N8SA N 0.0245(5) -0.141(2) -0.1586(14) 0.232(19) Uiso 0.50 1 d PD J 2
C16S C 0.0553(4) -0.0768(11) -0.1762(8) 0.209(10) Uiso 1 1 d D . .
Zn1A Zn 0.13442(10) -0.3245(3) 0.2172(2) 0.0717(17) Uani 0.20 1 d PD A 2
C37A C 0.0637(3) -0.1689(9) 0.3421(5) 0.022(5) Uiso 0.60 1 d P K 1
C42A C 0.05426(19) -0.1171(7) 0.3635(4) 0.026(3) Uiso 0.60 1 d P K 1
H42C H 0.0628 -0.0914 0.3872 0.031 Uiso 0.50 1 calc PR K 1
C41A C 0.0335(2) -0.1046(7) 0.3504(4) 0.030(3) Uiso 0.60 1 d P K 1
H41A H 0.0273 -0.0718 0.3651 0.036 Uiso 0.50 1 calc PR K 1
C40A C 0.0208(2) -0.1437(8) 0.3125(5) 0.030(4) Uiso 0.60 1 d P K 1
H40D H 0.0062 -0.1362 0.3025 0.036 Uiso 0.50 1 calc PR K 1
C39A C 0.03019(18) -0.1913(7) 0.2915(4) 0.025(3) Uiso 0.60 1 d P K 1
H39A H 0.0220 -0.2151 0.2667 0.030 Uiso 0.50 1 calc PR K 1
C38A C 0.05154(17) -0.2048(7) 0.3061(3) 0.022(2) Uiso 0.60 1 d P K 1
H38A H 0.0577 -0.2382 0.2917 0.026 Uiso 0.50 1 calc PR K 1
C37B C 0.0643(4) -0.1564(15) 0.3492(9) 0.035(9) Uiso 0.40 1 d P K 2
C42B C 0.0547(5) -0.1382(18) 0.3765(12) 0.084(10) Uiso 0.40 1 d P K 2
H42D H 0.0623 -0.1284 0.4053 0.101 Uiso 0.50 1 calc PR K 2
C41B C 0.0327(7) -0.133(2) 0.3634(14) 0.116(14) Uiso 0.40 1 d P K 2
H41B H 0.0258 -0.1296 0.3849 0.140 Uiso 0.50 1 calc PR K 2
C40B C 0.0223(5) -0.1326(15) 0.3262(10) 0.054(8) Uiso 0.40 1 d P K 2
H40E H 0.0085 -0.1139 0.3188 0.064 Uiso 0.50 1 calc PR K 2
C39B C 0.0297(4) -0.1576(13) 0.2965(8) 0.045(5) Uiso 0.40 1 d P K 2
H39B H 0.0213 -0.1657 0.2680 0.054 Uiso 0.50 1 calc PR K 2
C38B C 0.0517(4) -0.1720(15) 0.3107(8) 0.056(7) Uiso 0.40 1 d P K 2
H38B H 0.0577 -0.1944 0.2909 0.067 Uiso 0.50 1 calc PR K 2
C25S C 0.1900(4) -0.2780(12) -0.1130(8) 0.148(13) Uiso 0.50 1 d PD . .
H25A H 0.2051 -0.2854 -0.1076 0.178 Uiso 0.50 1 calc PR . .
H25B H 0.1875 -0.2427 -0.0925 0.178 Uiso 0.50 1 calc PR . .
O2S O 0.2140(7) -0.064(2) -0.0332(14) 0.130(14) Uiso 0.25 1 d PD L 2
O4S O 0.1788(5) -0.3213(17) -0.1824(6) 0.262(18) Uiso 0.50 1 d PD . .
C18S C 0.2075(11) -0.096(4) -0.0748(17) 0.13(2) Uiso 0.25 1 d PD L 2
H18A H 0.2198 -0.1116 -0.0829 0.197 Uiso 0.25 1 calc PR L 2
H18B H 0.1998 -0.0614 -0.0957 0.197 Uiso 0.25 1 calc PR L 2
H18C H 0.1986 -0.1368 -0.0741 0.197 Uiso 0.25 1 calc PR L 2
C26S C 0.1795(5) -0.2566(12) -0.1595(9) 0.175(16) Uiso 0.50 1 d PD . .
H26A H 0.1653 -0.2379 -0.1629 0.210 Uiso 0.50 1 calc PR . .
H26B H 0.1878 -0.2204 -0.1692 0.210 Uiso 0.50 1 calc PR . .
C24S C 0.1786(4) -0.3473(13) -0.1111(7) 0.116(10) Uiso 0.50 1 d PD . .
H24C H 0.1638 -0.3401 -0.1125 0.139 Uiso 0.50 1 calc PR . .
H24D H 0.1856 -0.3761 -0.0856 0.139 Uiso 0.50 1 calc PR . .
C23S C 0.1814(4) -0.3780(11) -0.1526(8) 0.132(12) Uiso 0.50 1 d PD . .
H23C H 0.1954 -0.3990 -0.1472 0.159 Uiso 0.50 1 calc PR . .
H23D H 0.1709 -0.4153 -0.1639 0.159 Uiso 0.50 1 calc PR . .
C28A C 0.2232(6) -0.3922(11) -0.0463(9) 0.155(14) Uiso 0.50 1 d PD E 2
C32S C 0.0157(5) -0.439(2) -0.2939(9) 0.13(2) Uiso 0.25 1 d PD M 2
O6S O 0.0468(4) -0.425(2) -0.2366(12) 0.18(2) Uiso 0.25 1 d PD M 2
C34S C 0.0308(6) -0.452(2) -0.2202(9) 0.102(17) Uiso 0.25 1 d PD M 2
O1I O 0.1170(5) -0.2310(18) 0.1640(6) 0.049(8) Uiso 0.20 1 d PD N 3
C1I C 0.1213(4) -0.2271(15) 0.2096(6) 0.016(6) Uiso 0.20 1 d PD N 3
H1I1 H 0.1364 -0.2302 0.2229 0.023 Uiso 1 1 calc R N 3
H1I2 H 0.1144 -0.2663 0.2197 0.023 Uiso 1 1 calc R N 3
H1I3 H 0.1162 -0.1820 0.2174 0.023 Uiso 1 1 calc R N 3
C31S C 0.0376(5) -0.407(2) -0.2807(12) 0.084(14) Uiso 0.25 1 d PD . .
C33S C 0.0110(4) -0.423(2) -0.2517(12) 0.086(14) Uiso 0.25 1 d PD . .
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'
P P 0.1023 0.0942 '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'
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 '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
C2 Re1 C3 84.3(3) .
C2 Re1 C1 84.7(3) .
C3 Re1 C1 85.6(3) .
C2 Re1 P1 97.3(2) .
C3 Re1 P1 94.18(19) .
C1 Re1 P1 177.91(19) .
C2 Re1 P2 176.2(2) .
C3 Re1 P2 96.23(19) .
C1 Re1 P2 91.55(18) .
P1 Re1 P2 86.40(6) .
C2 Re1 P3 90.93(19) .
C3 Re1 P3 174.89(18) .
C1 Re1 P3 95.84(18) .
P1 Re1 P3 84.52(6) .
P2 Re1 P3 88.64(6) .
C9 Re3 C8 85.9(3) .
C9 Re3 C7 85.3(3) .
C8 Re3 C7 85.0(2) .
C9 Re3 P9 175.2(2) .
C8 Re3 P9 89.60(19) .
C7 Re3 P9 95.82(18) .
C9 Re3 P7 91.57(19) .
C8 Re3 P7 96.97(18) .
C7 Re3 P7 176.18(18) .
P9 Re3 P7 87.49(6) .
C9 Re3 P8 98.0(2) .
C8 Re3 P8 174.76(18) .
C7 Re3 P8 91.86(18) .
P9 Re3 P8 86.56(6) .
P7 Re3 P8 86.43(6) .
C10 Re4 C12 85.8(3) .
C10 Re4 C11 84.1(3) .
C12 Re4 C11 84.2(3) .
C10 Re4 P12 94.9(2) .
C12 Re4 P12 177.0(2) .
C11 Re4 P12 93.00(19) .
C10 Re4 P10 179.2(2) .
C12 Re4 P10 93.43(19) .
C11 Re4 P10 96.02(19) .
P12 Re4 P10 85.84(7) .
C10 Re4 P11 92.3(2) .
C12 Re4 P11 95.3(2) .
C11 Re4 P11 176.30(19) .
P12 Re4 P11 87.55(7) .
P10 Re4 P11 87.67(7) .
C5 Re2 C6 85.9(3) .
C5 Re2 C4 83.8(3) .
C6 Re2 C4 86.1(3) .
C5 Re2 P5 177.2(2) .
C6 Re2 P5 91.43(19) .
C4 Re2 P5 95.3(2) .
C5 Re2 P4 91.8(2) .
C6 Re2 P4 93.75(19) .
C4 Re2 P4 175.6(2) .
P5 Re2 P4 89.07(6) .
C5 Re2 P6 96.5(2) .
C6 Re2 P6 177.68(19) .
C4 Re2 P6 94.3(2) .
P5 Re2 P6 86.26(7) .
P4 Re2 P6 86.01(8) .
N11 Zn3 N5 104.6(3) .
N11 Zn3 N2 103.2(3) .
N5 Zn3 N2 101.6(2) .
N11 Zn3 Cl3 114.1(2) .
N5 Zn3 Cl3 115.65(19) .
N2 Zn3 Cl3 115.87(19) .
N7 Zn2 N12 102.8(3) .
N7 Zn2 N1 101.5(3) .
N12 Zn2 N1 103.5(2) .
N7 Zn2 Cl2 116.8(2) .
N12 Zn2 Cl2 114.70(18) .
N1 Zn2 Cl2 115.63(18) .
N6 Zn4 N3 104.2(2) .
N6 Zn4 N8 100.7(2) .
N3 Zn4 N8 102.8(2) .
N6 Zn4 Cl4 115.75(18) .
N3 Zn4 Cl4 114.70(18) .
N8 Zn4 Cl4 116.76(18) .
N4 Zn1 N10 104.2(3) .
N4 Zn1 N9 103.2(3) .
N10 Zn1 N9 101.2(2) .
N4 Zn1 Cl1 115.81(19) .
N10 Zn1 Cl1 115.16(19) .
N9 Zn1 Cl1 115.44(19) .
C197 P9 C203 98.2(3) .
C197 P9 C44 105.0(3) .
C203 P9 C44 104.0(3) .
C197 P9 Re3 116.9(2) .
C203 P9 Re3 119.2(2) .
C44 P9 Re3 111.6(2) .
C173 P7 C179 97.6(3) .
C173 P7 C42 103.6(3) .
C179 P7 C42 104.5(3) .
C173 P7 Re3 118.4(2) .
C179 P7 Re3 120.1(2) .
C42 P7 Re3 110.5(2) .
C143 P4 C32 103.7(3) .
C143 P4 C37B 93.4(9) .
C32 P4 C37B 100.4(9) .
C143 P4 C37A 100.4(6) .
C32 P4 C37A 105.5(6) .
C37B P4 C37A 10.0(10) .
C143 P4 Re2 118.6(2) .
C32 P4 Re2 110.0(2) .
C37B P4 Re2 127.2(9) .
C37A P4 Re2 117.1(5) .
C1A P1 C22 94.0(9) .
C1A P1 C1B 16.0(7) .
C22 P1 C1B 109.8(5) .
C1A P1 C107 104.4(8) .
C22 P1 C107 102.8(3) .
C1B P1 C107 97.7(4) .
C1A P1 Re1 119.9(7) .
C22 P1 Re1 110.9(2) .
C1B P1 Re1 114.0(4) .
C107 P1 Re1 120.5(3) .
C113 P2 C119 98.8(3) .
C113 P2 C24 104.9(3) .
C119 P2 C24 103.8(3) .
C113 P2 Re1 116.7(2) .
C119 P2 Re1 119.0(2) .
C24 P2 Re1 111.8(2) .
C23 P3 C125 104.4(3) .
C23 P3 C131 103.4(3) .
C125 P3 C131 100.5(3) .
C23 P3 Re1 109.3(2) .
C125 P3 Re1 117.2(2) .
C131 P3 Re1 120.2(2) .
C185 P8 C191 98.6(3) .
C185 P8 C43 104.9(3) .
C191 P8 C43 102.9(3) .
C185 P8 Re3 117.1(2) .
C191 P8 Re3 120.8(2) .
C43 P8 Re3 110.4(2) .
C233 P12 C239 98.6(3) .
C233 P12 C54 106.6(3) .
C239 P12 C54 102.7(3) .
C233 P12 Re4 115.9(2) .
C239 P12 Re4 121.2(2) .
C54 P12 Re4 110.0(3) .
C155 P5 C149 99.4(3) .
C155 P5 C33 105.7(3) .
C149 P5 C33 102.5(3) .
C155 P5 Re2 115.6(2) .
C149 P5 Re2 120.8(2) .
C33 P5 Re2 111.0(2) .
C221 P11 C53 105.5(3) .
C221 P11 C227 97.2(3) .
C53 P11 C227 102.3(3) .
C221 P11 Re4 117.7(3) .
C53 P11 Re4 110.9(2) .
C227 P11 Re4 121.0(2) .
C209 P10 C215 98.8(4) .
C209 P10 C52 103.6(4) .
C215 P10 C52 102.8(4) .
C209 P10 Re4 117.9(3) .
C215 P10 Re4 120.7(3) .
C52 P10 Re4 110.7(2) .
C61B P6 C67A 86.7(8) .
C61B P6 C34 96.5(7) .
C67A P6 C34 108.8(5) .
C61B P6 C67B 102.2(11) .
C67A P6 C67B 20.3(7) .
C34 P6 C67B 93.9(8) .
C61B P6 C61A 15.8(7) .
C67A P6 C61A 95.0(6) .
C34 P6 C61A 106.3(5) .
C67B P6 C61A 113.1(9) .
C61B P6 Re2 132.0(8) .
C67A P6 Re2 118.3(4) .
C34 P6 Re2 110.7(3) .
C67B P6 Re2 114.0(7) .
C61A P6 Re2 116.3(5) .
C144 C145 C146 118.8(7) .
N8 C8 Re3 178.4(6) .
N1 C1 Re1 178.2(6) .
C3 N3 Zn4 165.8(5) .
N12 C12 Re4 175.8(6) .
N5 C5 Re2 176.7(6) .
N7 C7 Re3 178.6(6) .
N3 C3 Re1 175.4(6) .
C2 N2 Zn3 173.2(6) .
N10 C10 Re4 177.8(7) .
N6 C6 Re2 177.6(6) .
C145 C144 C143 121.3(7) .
N4 C4 Re2 175.2(7) .
N11 C11 Re4 175.0(6) .
C1 N1 Zn2 167.9(6) .
C7 N7 Zn2 166.1(7) .
N2 C2 Re1 176.2(6) .
C41 C42 P7 116.7(5) .
C11 N11 Zn3 173.2(6) .
C6 N6 Zn4 168.7(6) .
C180 C179 C184 117.8(7) .
C180 C179 P7 122.3(5) .
C184 C179 P7 119.4(6) .
C148 C143 C144 118.3(7) .
C148 C143 P4 123.6(5) .
C144 C143 P4 118.0(5) .
C5 N5 Zn3 175.2(6) .
C198 C197 C202 119.9(6) .
C198 C197 P9 116.3(5) .
C202 C197 P9 123.8(6) .
N9 C9 Re3 177.5(6) .
C21 C24 P2 114.8(5) .
C51 C52 P10 116.4(5) .
C204 C203 C208 118.4(7) .
C204 C203 P9 122.4(6) .
C208 C203 P9 118.9(5) .
C147 C148 C143 121.5(7) .
C10 N10 Zn1A 130.4(6) .
C10 N10 Zn1 173.0(6) .
Zn1A N10 Zn1 47.6(2) .
C41 C43 P8 117.2(5) .
C153 C154 C149 120.6(8) .
C8 N8 Zn4 166.0(6) .
C126 C125 C130 118.9(6) .
C126 C125 P3 117.3(5) .
C130 C125 P3 123.8(5) .
C216 C215 C220 117.5(8) .
C216 C215 P10 121.6(6) .
C220 C215 P10 120.9(8) .
C51 C53 P11 115.0(5) .
C178 C173 C174 120.2(7) .
C178 C173 P7 123.1(5) .
C174 C173 P7 116.7(5) .
C203 C204 C205 120.6(7) .
C150 C149 C154 117.8(7) .
C150 C149 P5 122.9(6) .
C154 C149 P5 119.3(6) .
C198 C199 C200 119.8(7) .
C218 C217 C216 118.7(10) .
C4 N4 Zn1A 123.5(6) .
C4 N4 Zn1 167.3(6) .
Zn1A N4 Zn1 48.5(2) .
C30 C31 C32 105.6(6) .
C30 C31 C34 108.1(6) .
C32 C31 C34 112.0(6) .
C30 C31 C33 107.1(6) .
C32 C31 C33 112.8(6) .
C34 C31 C33 110.9(6) .
C132 C131 C36B 114.4(9) .
C132 C131 C36A 115.0(9) .
C36B C131 C36A 43.2(8) .
C132 C131 P3 121.4(6) .
C36B C131 P3 118.2(8) .
C36A C131 P3 120.4(8) .
C238 C233 C234 119.1(7) .
C238 C233 P12 125.9(5) .
C234 C233 P12 115.0(5) .
C21 C22 P1 117.3(5) .
C21 C23 P3 115.5(5) .
C9 N9 Zn1A 127.6(6) .
C9 N9 Zn1 168.2(6) .
Zn1A N9 Zn1 47.2(2) .
C51 C54 P12 115.2(5) .
C226 C221 C222 119.7(8) .
C226 C221 P11 124.8(7) .
C222 C221 P11 115.4(6) .
C191 C192 C193 121.5(7) .
C108 C107 C112 119.3(7) .
C108 C107 P1 122.1(6) .
C112 C107 P1 118.6(6) .
C228 C227 C232 118.9(7) .
C228 C227 P11 122.2(6) .
C232 C227 P11 118.7(6) .
C129 C130 C125 120.1(7) .
C127 C126 C125 119.9(7) .
C206 C205 C204 120.3(7) .
C149 C150 C151 121.6(7) .
C199 C198 C197 121.0(7) .
C42 C41 C43 112.4(6) .
C42 C41 C40 106.1(6) .
C43 C41 C40 107.2(6) .
C42 C41 C44 111.7(6) .
C43 C41 C44 112.9(6) .
C40 C41 C44 105.9(6) .
C12 N12 Zn2 165.0(6) .
C160 C155 C156 118.9(7) .
C160 C155 P5 125.7(6) .
C156 C155 P5 115.4(6) .
C31 C34 P6 116.3(5) .
C31 C33 P5 116.5(5) .
C237 C236 C235 118.9(7) .
C215 C216 C217 121.7(9) .
C227 C232 C231 119.7(7) .
C41 C44 P9 116.6(5) .
C210 C209 C214 119.0(8) .
C210 C209 P10 116.9(7) .
C214 C209 P10 124.1(6) .
C230 C231 C232 120.4(8) .
C236 C237 C238 120.9(7) .
C208 C207 C206 120.3(7) .
C152 C151 C150 119.3(8) .
C197 C202 C201 118.8(7) .
C6B C1B C2B 119.7(13) .
C6B C1B P1 121.9(11) .
C2B C1B P1 118.4(9) .
C195 C196 C191 120.9(9) .
C179 C180 C181 122.8(7) .
C50 C51 C52 106.1(6) .
C50 C51 C53 107.9(6) .
C52 C51 C53 112.1(6) .
C50 C51 C54 106.0(6) .
C52 C51 C54 112.3(6) .
C53 C51 C54 111.9(6) .
C181 C182 C183 120.0(7) .
C145 C146 C147 121.2(8) .
C20 C21 C23 105.6(6) .
C20 C21 C24 108.4(6) .
C23 C21 C24 112.3(6) .
C20 C21 C22 105.9(6) .
C23 C21 C22 113.7(6) .
C24 C21 C22 110.5(6) .
C151 C152 C153 121.2(8) .
C152 C153 C154 119.6(8) .
C229 C230 C231 119.7(8) .
C210 C211 C212 119.9(10) .
C173 C178 C177 119.9(7) .
C234 C235 C236 120.5(7) .
C182 C181 C180 118.4(8) .
C127 C128 C129 120.2(7) .
C200 C201 C202 121.0(7) .
C235 C234 C233 120.2(7) .
C189 C190 C185 120.2(9) .
C212 C213 C214 119.1(11) .
C156 C157 C158 120.9(9) .
C186 C185 C190 118.9(7) .
C186 C185 P8 117.4(5) .
C190 C185 P8 123.7(6) .
C227 C228 C229 120.6(7) .
C230 C229 C228 120.6(8) .
C211 C210 C209 120.6(9) .
C175 C174 C173 120.0(7) .
C217 C218 C219 120.7(9) .
C128 C129 C130 119.9(7) .
C128 C127 C126 120.9(8) .
C193 C194 C195 120.3(8) .
C239 C240 C241 122.2(9) .
C205 C206 C207 119.3(7) .
C213 C212 C211 120.7(9) .
C192 C191 C196 118.6(7) .
C192 C191 P8 122.9(5) .
C196 C191 P8 118.4(6) .
C207 C208 C203 121.0(7) .
N2S C3S C4S 177.3(12) .
C131 C36B C35B 119.9(13) .
C178 C177 C176 119.8(8) .
C155 C160 C159 120.3(9) .
C213 C214 C209 120.6(10) .
C194 C193 C192 119.6(8) .
C240 C239 C244 116.8(8) .
C240 C239 P12 121.7(6) .
C244 C239 P12 121.2(6) .
C69A C68A C67A 118.8(13) .
C3B C2B C1B 120.8(13) .
C68A C67A C72A 120.9(12) .
C68A C67A P6 119.5(10) .
C72A C67A P6 119.3(9) .
C157 C158 C159 119.9(9) .
C241 C242 C243 119.4(10) .
C1B C6B C5B 121.5(16) .
C196 C195 C194 119.0(8) .
C157 C156 C155 120.3(8) .
C183 C184 C179 120.1(8) .
C242 C241 C240 119.9(10) .
C31 C32 P4 116.5(5) .
C119 C120 C121 121.3(7) .
C120 C119 C124 118.8(6) .
C120 C119 P2 122.3(5) .
C124 C119 P2 118.7(5) .
C115 C114 C113 120.9(7) .
C114 C113 C118 118.8(7) .
C114 C113 P2 116.6(5) .
C118 C113 P2 124.5(6) .
C123 C124 C119 119.5(7) .
C117 C118 C113 120.0(7) .
C184 C183 C182 120.8(8) .
C121 C122 C123 119.3(6) .
C223 C222 C221 120.1(7) .
C107 C108 C109 119.8(8) .
C122 C121 C120 120.0(7) .
C110 C109 C108 120.5(9) .
C187 C186 C185 121.4(8) .
C116 C117 C118 119.8(8) .
C134 C133 C132 119.8(8) .
C148 C147 C146 119.0(7) .
C131 C132 C133 122.9(8) .
C124 C123 C122 121.0(7) .
C233 C238 C237 120.4(7) .
C114 C115 C116 119.3(8) .
C201 C200 C199 119.4(7) .
C221 C226 C225 120.5(8) .
C111 C112 C107 119.5(9) .
C111 C110 C109 119.7(8) .
C117 C116 C115 121.3(8) .
C222 C223 C224 119.6(8) .
C174 C175 C176 120.5(8) .
C110 C111 C112 121.3(9) .
C224 C225 C226 119.7(8) .
C189 C188 C187 121.4(9) .
C243 C244 C239 122.6(9) .
C175 C176 C177 119.6(8) .
C188 C189 C190 119.4(9) .
C160 C159 C158 119.7(9) .
C225 C224 C223 120.4(8) .
C219 C220 C215 120.9(11) .
C244 C243 C242 118.9(10) .
C133 C134 C35B 112.6(10) .
C133 C134 C35A 117.2(11) .
C35B C134 C35A 48.4(9) .
C2B C3B C4B 117.9(13) .
C218 C219 C220 120.4(10) .
C188 C187 C186 118.8(9) .
C5B C4B C3B 122.7(16) .
C71A C72A C67A 117.7(13) .
C4B C5B C6B 117.3(17) .
C36B C35B C134 119.4(13) .
C71A C70A C69A 119.6(16) .
C68A C69A C70A 121.3(15) .
C70A C71A C72A 121.5(16) .
N1S C1S C2S 171(3) .
C30S O5S C27S 107.6(3) .
O5S C27S C28B 107.1(3) .
O5S C27S C28A 92.2(9) .
C28B C27S C28A 59.6(12) .
O5S C30S C29S 103.2(3) .
N4S C7S C8S 170.0(16) .
C28A C29S C30S 108.1(9) .
C28A C29S C28B 71.4(17) .
C30S C29S C28B 99.6(4) .
N3S C5S C6S 173(2) .
C27S C28B C29S 95.4(4) .
C22S O3S C19S 107.7(3) .
C21S C20S C19S 96.3(4) .
O3S C22S C21S 105.3(4) .
C22S C21S C20S 102.1(4) .
O3S C19S C20S 106.7(4) .
C62A C61A C66A 119.7(14) .
C62A C61A P6 126.0(10) .
C66A C61A P6 114.1(13) .
C65A C66A C61A 119.7(15) .
C66A C65A C64A 120.4(14) .
C65A C64A C63A 118.7(15) .
C62A C63A C64A 122.2(16) .
C63A C62A C61A 119.2(15) .
C36A C35A C134 116.2(15) .
C35A C36A C131 119.3(14) .
N6S C11S C12S 173(3) .
N5S C9S C10S 165(3) .
C3SA C14S C3SB 38.6(15) .
N7SA C3SA C14S 177(4) .
C66B C61B C62B 119.3(18) .
C66B C61B P6 124.4(18) .
C62B C61B P6 115.1(15) .
C65B C66B C61B 120(2) .
C66B C65B C64B 118(2) .
C63B C64B C65B 124(2) .
C64B C63B C62B 119(2) .
C61B C62B C63B 119(2) .
N7SB C3SB C14S 171(3) .
C6A C1A C2A 116(2) .
C6A C1A P1 133(2) .
C2A C1A P1 111.3(19) .
C5A C6A C1A 127(3) .
C6A C5A C4A 114(3) .
C5A C4A C3A 129(3) .
C4A C3A C2A 110(3) .
C1A C2A C3A 123(3) .
N8SB C5SB C16S 177(3) .
C72B C67B C68B 121(2) .
C72B C67B P6 132(2) .
C68B C67B P6 107.2(19) .
C67B C72B C71B 119(3) .
C70B C71B C72B 119(3) .
C69B C70B C71B 125(4) .
C70B C69B C68B 119(3) .
C67B C68B C69B 116(2) .
N8SA C5SA C16S 168(3) .
C5SB C16S C5SA 48.2(14) .
N4 Zn1A N10 109.1(4) .
N4 Zn1A N9 107.2(4) .
N10 Zn1A N9 103.1(4) .
N4 Zn1A Cl1A 114.6(4) .
N10 Zn1A Cl1A 111.6(4) .
N9 Zn1A Cl1A 110.6(4) .
C38A C37A C42A 120.1(13) .
C38A C37A P4 124.0(12) .
C42A C37A P4 115.4(12) .
C41A C42A C37A 121.2(12) .
C42A C41A C40A 118.1(12) .
C39A C40A C41A 119.9(13) .
C40A C39A C38A 121.3(12) .
C39A C38A C37A 119.4(12) .
C42B C37B C38B 114(3) .
C42B C37B P4 126(3) .
C38B C37B P4 120(2) .
C37B C42B C41B 120(4) .
C40B C41B C42B 124(4) .
C41B C40B C39B 120(3) .
C40B C39B C38B 114(2) .
C37B C38B C39B 125(3) .
C24S C25S C26S 100.2(4) .
C23S O4S C26S 108.0(3) .
O4S C26S C25S 103.1(4) .
C25S C24S C23S 95.7(4) .
O4S C23S C24S 107.2(4) .
C29S C28A C27S 88.8(12) .
C33S C32S C31S 95.7(4) .
C34S O6S C31S 107.8(3) .
O6S C34S C33S 102.7(4) .
O6S C31S C32S 107.2(4) .
C33S C33S C32S 122(4) 2_554
C33S C33S C34S 129(4) 2_554
C32S C33S C34S 99.7(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 2.049(7) .
Re1 C3 2.067(7) .
Re1 C1 2.075(7) .
Re1 P1 2.4167(19) .
Re1 P2 2.4180(17) .
Re1 P3 2.4230(19) .
Re3 C9 2.072(8) .
Re3 C8 2.077(7) .
Re3 C7 2.110(9) .
Re3 P9 2.4193(18) .
Re3 P7 2.423(2) .
Re3 P8 2.4231(19) .
Re4 C10 2.057(7) .
Re4 C12 2.057(8) .
Re4 C11 2.068(8) .
Re4 P12 2.4010(19) .
Re4 P10 2.406(2) .
Re4 P11 2.4098(19) .
Re2 C5 2.053(7) .
Re2 C6 2.066(7) .
Re2 C4 2.074(8) .
Re2 P5 2.404(2) .
Re2 P4 2.4040(19) .
Re2 P6 2.409(2) .
Zn3 N11 1.954(6) .
Zn3 N5 1.966(6) .
Zn3 N2 1.983(6) .
Zn3 Cl3 2.202(2) .
Zn2 N7 1.973(8) .
Zn2 N12 1.983(7) .
Zn2 N1 1.993(6) .
Zn2 Cl2 2.214(2) .
Zn4 N6 1.982(6) .
Zn4 N3 1.983(6) .
Zn4 N8 1.993(6) .
Zn4 Cl4 2.217(2) .
Zn1 N4 1.992(6) .
Zn1 N10 2.001(6) .
Zn1 N9 2.010(6) .
Zn1 Cl1 2.205(2) .
P9 C197 1.837(7) .
P9 C203 1.849(7) .
P9 C44 1.850(7) .
P7 C173 1.849(7) .
P7 C179 1.852(7) .
P7 C42 1.854(7) .
P4 C143 1.834(7) .
P4 C32 1.849(7) .
P4 C37B 1.86(3) .
P4 C37A 1.861(16) .
P1 C1A 1.82(2) .
P1 C22 1.837(8) .
P1 C1B 1.849(12) .
P1 C107 1.850(7) .
P2 C113 1.834(7) .
P2 C119 1.844(6) .
P2 C24 1.853(7) .
P3 C23 1.833(7) .
P3 C125 1.837(7) .
P3 C131 1.860(7) .
P8 C185 1.839(7) .
P8 C191 1.843(7) .
P8 C43 1.856(7) .
P12 C233 1.846(7) .
P12 C239 1.852(8) .
P12 C54 1.857(7) .
P5 C155 1.826(8) .
P5 C149 1.837(7) .
P5 C33 1.853(7) .
P11 C221 1.837(8) .
P11 C53 1.850(7) .
P11 C227 1.857(7) .
P10 C209 1.839(8) .
P10 C215 1.843(8) .
P10 C52 1.844(7) .
P6 C61B 1.65(2) .
P6 C67A 1.807(12) .
P6 C34 1.865(8) .
P6 C67B 1.95(2) .
P6 C61A 1.957(16) .
C145 C144 1.380(11) .
C145 C146 1.389(12) .
C8 N8 1.141(9) .
C1 N1 1.146(9) .
N3 C3 1.158(9) .
C12 N12 1.156(9) .
C5 N5 1.156(9) .
C7 N7 1.123(11) .
N2 C2 1.152(9) .
C10 N10 1.151(9) .
C6 N6 1.146(9) .
C144 C143 1.407(9) .
C4 N4 1.154(9) .
C11 N11 1.150(9) .
C42 C41 1.543(9) .
C179 C180 1.375(11) .
C179 C184 1.402(10) .
C143 C148 1.388(10) .
C197 C198 1.388(10) .
C197 C202 1.394(9) .
C9 N9 1.144(9) .
C24 C21 1.554(10) .
C52 C51 1.560(10) .
C203 C204 1.380(10) .
C203 C208 1.391(10) .
C148 C147 1.377(11) .
N10 Zn1A 1.965(8) .
C43 C41 1.543(10) .
C154 C153 1.389(12) .
C154 C149 1.418(10) .
C125 C126 1.390(10) .
C125 C130 1.396(9) .
C215 C216 1.380(12) .
C215 C220 1.386(12) .
C53 C51 1.562(11) .
C173 C178 1.371(10) .
C173 C174 1.391(10) .
C204 C205 1.390(10) .
C149 C150 1.368(10) .
C199 C198 1.379(10) .
C199 C200 1.398(11) .
C217 C218 1.357(14) .
C217 C216 1.416(11) .
N4 Zn1A 1.901(8) .
C31 C30 1.534(10) .
C31 C32 1.554(10) .
C31 C34 1.554(11) .
C31 C33 1.556(10) .
C40 C41 1.548(10) .
C131 C132 1.344(10) .
C131 C36B 1.366(16) .
C131 C36A 1.484(18) .
C233 C238 1.371(10) .
C233 C234 1.393(10) .
C22 C21 1.562(10) .
C23 C21 1.554(9) .
N9 Zn1A 1.994(8) .
C54 C51 1.563(10) .
C221 C226 1.386(10) .
C221 C222 1.396(11) .
C192 C191 1.378(11) .
C192 C193 1.390(10) .
C107 C108 1.376(11) .
C107 C112 1.410(11) .
C227 C228 1.387(10) .
C227 C232 1.393(10) .
C130 C129 1.384(10) .
C126 C127 1.376(10) .
C205 C206 1.373(11) .
C150 C151 1.399(10) .
C41 C44 1.553(10) .
C155 C160 1.388(11) .
C155 C156 1.411(10) .
C236 C237 1.370(11) .
C236 C235 1.388(11) .
C232 C231 1.394(11) .
C209 C210 1.381(11) .
C209 C214 1.402(12) .
C231 C230 1.387(12) .
C237 C238 1.387(10) .
C207 C208 1.369(11) .
C207 C206 1.389(11) .
C151 C152 1.368(11) .
C202 C201 1.405(11) .
C1B C6B 1.386(19) .
C1B C2B 1.391(19) .
C196 C195 1.374(12) .
C196 C191 1.395(11) .
C180 C181 1.397(11) .
C51 C50 1.548(10) .
C182 C181 1.379(11) .
C182 C183 1.391(12) .
C146 C147 1.397(11) .
C21 C20 1.530(10) .
C152 C153 1.370(13) .
C4S C3S 1.450(15) .
C230 C229 1.363(12) .
C211 C210 1.379(12) .
C211 C212 1.387(16) .
C178 C177 1.388(11) .
C235 C234 1.380(10) .
C128 C127 1.364(11) .
C128 C129 1.374(12) .
C201 C200 1.383(11) .
C190 C189 1.385(13) .
C190 C185 1.389(11) .
C213 C212 1.379(16) .
C213 C214 1.391(13) .
C157 C156 1.370(11) .
C157 C158 1.376(13) .
C185 C186 1.380(11) .
C228 C229 1.386(11) .
C174 C175 1.371(11) .
C218 C219 1.369(16) .
C194 C193 1.353(12) .
C194 C195 1.421(14) .
N2S C3S 1.164(13) .
C240 C239 1.353(11) .
C240 C241 1.396(13) .
C36B C35B 1.38(2) .
C177 C176 1.398(12) .
C160 C159 1.395(12) .
C239 C244 1.390(12) .
C68A C69A 1.38(2) .
C68A C67A 1.415(19) .
C2B C3B 1.368(17) .
C67A C72A 1.427(18) .
C158 C159 1.396(14) .
C242 C241 1.354(14) .
C242 C243 1.397(15) .
C6B C5B 1.40(2) .
C184 C183 1.383(11) .
C120 C119 1.371(10) .
C120 C121 1.397(9) .
C119 C124 1.410(10) .
C114 C115 1.381(11) .
C114 C113 1.397(10) .
C113 C118 1.399(10) .
C124 C123 1.388(10) .
C118 C117 1.390(11) .
C122 C121 1.378(10) .
C122 C123 1.391(11) .
C222 C223 1.386(11) .
C108 C109 1.392(10) .
C109 C110 1.384(13) .
C186 C187 1.378(11) .
C117 C116 1.375(12) .
C133 C134 1.330(13) .
C133 C132 1.387(11) .
C115 C116 1.379(12) .
C226 C225 1.389(12) .
C112 C111 1.380(12) .
C110 C111 1.355(14) .
C223 C224 1.400(12) .
C175 C176 1.374(13) .
C225 C224 1.382(13) .
C188 C189 1.371(13) .
C188 C187 1.374(13) .
C244 C243 1.368(13) .
C220 C219 1.388(14) .
C134 C35B 1.462(18) .
C134 C35A 1.47(2) .
C3B C4B 1.43(2) .
C4B C5B 1.37(3) .
C72A C71A 1.41(2) .
C70A C71A 1.38(2) .
C70A C69A 1.41(2) .
N1S C1S 1.141(4) .
C1S C2S 1.476(4) .
O5S C30S 1.427(4) .
O5S C27S 1.430(4) .
N4S C7S 1.180(16) .
C27S C28B 1.531(5) .
C27S C28A 1.84(2) .
C30S C29S 1.526(5) .
C7S C8S 1.359(18) .
C29S C28A 1.364(19) .
C29S C28B 1.532(5) .
N3S C5S 1.21(2) .
C5S C6S 1.40(2) .
O3S C22S 1.417(5) .
O3S C19S 1.430(5) .
C20S C21S 1.516(5) .
C20S C19S 1.527(5) .
C22S C21S 1.508(5) .
C61A C62A 1.39(2) .
C61A C66A 1.454(19) .
C66A C65A 1.37(2) .
C65A C64A 1.41(2) .
C64A C63A 1.42(2) .
C63A C62A 1.37(2) .
N6S C11S 1.138(4) .
C35A C36A 1.40(2) .
N5S C9S 1.146(8) .
C11S C12S 1.473(4) .
C9S C10S 1.479(5) .
C14S C3SA 1.472(4) .
C14S C3SB 1.472(5) .
C3SA N7SA 1.136(4) .
C61B C66B 1.43(3) .
C61B C62B 1.43(3) .
C66B C65B 1.41(3) .
C65B C64B 1.41(3) .
C64B C63B 1.35(3) .
C63B C62B 1.43(3) .
C3SB N7SB 1.138(5) .
Cl1A Zn1A 2.242(4) .
C1A C6A 1.37(4) .
C1A C2A 1.39(3) .
C6A C5A 1.33(4) .
C5A C4A 1.34(4) .
C4A C3A 1.42(4) .
C3A C2A 1.43(4) .
C5SB N8SB 1.137(4) .
C5SB C16S 1.469(4) .
C67B C72B 1.35(3) .
C67B C68B 1.43(3) .
C72B C71B 1.39(4) .
C71B C70B 1.35(4) .
C70B C69B 1.28(4) .
C69B C68B 1.46(4) .
C5SA N8SA 1.142(5) .
C5SA C16S 1.471(5) .
C37A C38A 1.40(2) .
C37A C42A 1.45(2) .
C42A C41A 1.353(18) .
C41A C40A 1.483(19) .
C40A C39A 1.39(2) .
C39A C38A 1.397(16) .
C37B C42B 1.28(4) .
C37B C38B 1.33(4) .
C42B C41B 1.42(5) .
C41B C40B 1.21(5) .
C40B C39B 1.30(4) .
C39B C38B 1.44(3) .
C25S C24S 1.525(5) .
C25S C26S 1.527(5) .
O2S C18S 1.430(6) .
O4S C23S 1.423(5) .
O4S C26S 1.426(5) .
C24S C23S 1.529(5) .
C32S C33S 1.527(5) .
C32S C31S 1.529(5) .
O6S C34S 1.427(5) .
O6S C31S 1.429(5) .
C34S C33S 1.529(5) .
O1I C1I 1.428(5) .
C33S C33S 1.51(5) 2_554
