#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:14:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178712 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/23/4082350.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_4082350
loop_
_publ_author_name
'Manimaran, Bala.'
'Vanitha, A.'
'Karthikeyan, M.'
'Ramakrishna, Buthanapalli'
'Mobin, Shaikh M.'
_publ_section_title
;
 Self-Assembly of Selenium-Bridged Rhenium(I)-Based Metalla Rectangles:
 Synthesis, Characterization, and Molecular Recognition Studies
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              465
_journal_paper_doi               10.1021/om400673f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'2(C30 H22 N2 O6 Re2 Se2), 3(C8 H5), 2(C2 H4 Cl2)'
_chemical_formula_sum            'C88 H67 Cl4 N4 O12 Re4 Se4'
_chemical_formula_weight         2574.90
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-22
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.970(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.1459(7)
_cell_length_b                   10.9151(2)
_cell_length_c                   30.7886(9)
_cell_measurement_reflns_used    17402
_cell_measurement_temperature    150.4(6)
_cell_measurement_theta_max      29.2936
_cell_measurement_theta_min      2.6473
_cell_volume                     8460.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150.4(6)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9836
_diffrn_measurement_details
;
  1 omega  -71.00  -12.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000   60.0000 59

  2 omega  -25.00   21.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  120.0000 46

  3 omega  -20.00   13.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -99.0000  -60.0000 33

  4 omega  -20.00   39.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -57.0000    0.0000 59

  5 omega   -7.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   37.0000  -30.0000 98

  6 omega  -52.00   45.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -37.0000  150.0000 97

  7 omega  -86.00  -16.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -57.0000  150.0000 70

  8 omega  -93.00  -34.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -179.0000 -150.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0264685000
_diffrn_orient_matrix_UB_12      -0.0043522000
_diffrn_orient_matrix_UB_13      0.0164792000
_diffrn_orient_matrix_UB_21      -0.0079295000
_diffrn_orient_matrix_UB_22      -0.0463331000
_diffrn_orient_matrix_UB_23      0.0121854000
_diffrn_orient_matrix_UB_31      0.0055359000
_diffrn_orient_matrix_UB_32      -0.0453522000
_diffrn_orient_matrix_UB_33      -0.0140371000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            75744
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4892
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.532
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         14870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+8.0901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                11825
_reflns_number_total             14870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400673f_si_002.cif
_cod_data_source_block           1b.pyrene
_cod_database_code               4082350
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C30 H30 N4 O6 Re4 Se4'
_chemical_oxdiff_usercomment     '150 K, NEEDLE'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Re3 Re 0.590556(11) 0.68233(2) 0.679502(10) 0.02042(8) Uani 1 1 d .
Re1 Re 0.775489(10) 0.80388(2) 0.447842(9) 0.01690(7) Uani 1 1 d .
Re4 Re 0.531410(10) 0.99592(2) 0.705517(9) 0.01777(7) Uani 1 1 d .
Re2 Re 0.765647(10) 1.15802(2) 0.419162(10) 0.01824(7) Uani 1 1 d .
Se1 Se 0.77834(2) 0.95035(6) 0.38113(2) 0.01748(15) Uani 1 1 d .
Se3 Se 0.49884(3) 0.77374(6) 0.67537(2) 0.02143(16) Uani 1 1 d .
Se4 Se 0.62062(3) 0.91024(6) 0.70303(2) 0.01997(15) Uani 1 1 d .
Se2 Se 0.78358(3) 1.01389(6) 0.49139(2) 0.01979(15) Uani 1 1 d .
N2 N 0.5651(2) 0.7494(5) 0.6062(2) 0.0228(13) Uani 1 1 d .
C36 C 0.5182(3) 0.8722(6) 0.4627(2) 0.0218(15) Uani 1 1 d .
C12 C 0.7057(3) 0.9972(6) 0.2864(2) 0.0211(15) Uani 1 1 d .
C33 C 0.5338(3) 0.8310(6) 0.5121(2) 0.0234(16) Uani 1 1 d .
C13 C 0.7325(3) 0.9768(6) 0.2567(3) 0.0285(17) Uani 1 1 d .
H13 H 0.7550 0.9095 0.2618 0.034 Uiso 1 1 calc R
C16 C 0.6654(3) 1.1759(6) 0.2413(3) 0.0340(19) Uani 1 1 d .
H16 H 0.6427 1.2428 0.2362 0.041 Uiso 1 1 calc R
C32 C 0.5783(3) 0.8738(7) 0.5469(2) 0.0290(17) Uani 1 1 d .
H32 H 0.5991 0.9324 0.5399 0.035 Uiso 1 1 calc R
C17 C 0.6723(3) 1.0967(6) 0.2783(3) 0.0286(17) Uani 1 1 d .
H17 H 0.6540 1.1110 0.2980 0.034 Uiso 1 1 calc R
C11 C 0.7119(3) 0.9116(6) 0.3264(2) 0.0204(15) Uani 1 1 d .
H11A H 0.7133 0.8277 0.3166 0.025 Uiso 1 1 calc R
H11B H 0.6815 0.9194 0.3355 0.025 Uiso 1 1 calc R
C31 C 0.5931(3) 0.8317(7) 0.5923(3) 0.0291(17) Uani 1 1 d .
H31 H 0.6244 0.8620 0.6146 0.035 Uiso 1 1 calc R
N3 N 0.8635(2) 0.8145(4) 0.47338(19) 0.0173(12) Uani 1 1 d .
N4 N 0.8537(2) 1.1680(5) 0.44533(19) 0.0194(12) Uani 1 1 d .
O12 O 0.5605(2) 0.9279(5) 0.80874(18) 0.0385(13) Uani 1 1 d .
N1 N 0.5107(2) 1.0474(5) 0.63054(19) 0.0193(12) Uani 1 1 d .
C55 C 0.5495(3) 0.9509(6) 0.7691(3) 0.0216(15) Uani 1 1 d .
O8 O 0.6193(2) 0.5920(5) 0.77979(19) 0.0429(14) Uani 1 1 d .
C1 C 0.8902(3) 0.8055(6) 0.4446(2) 0.0227(16) Uani 1 1 d .
H1 H 0.8707 0.7953 0.4128 0.027 Uiso 1 1 calc R
O5 O 0.7699(2) 0.5716(5) 0.39008(18) 0.0358(13) Uani 1 1 d .
O4 O 0.7811(2) 0.6399(5) 0.5307(2) 0.0384(13) Uani 1 1 d .
O6 O 0.6541(2) 0.8132(5) 0.4145(2) 0.0387(14) Uani 1 1 d .
C3 C 0.9752(3) 0.8220(5) 0.5060(2) 0.0172(14) Uani 1 1 d .
C2 C 0.9443(3) 0.8102(6) 0.4591(2) 0.0218(15) Uani 1 1 d .
H2 H 0.9603 0.8054 0.4372 0.026 Uiso 1 1 calc R
C6 C 1.0344(2) 0.8263(5) 0.5232(2) 0.0160(14) Uani 1 1 d .
C27 C 0.7002(3) 0.8090(6) 0.4269(3) 0.0249(16) Uani 1 1 d .
O10 O 0.41901(19) 1.0652(5) 0.69886(19) 0.0355(13) Uani 1 1 d .
O2 O 0.64555(19) 1.1158(5) 0.38452(18) 0.0327(12) Uani 1 1 d .
C56 C 0.4612(3) 1.0398(6) 0.7009(2) 0.0234(16) Uani 1 1 d .
O1 O 0.7547(2) 1.3162(5) 0.3331(2) 0.0445(15) Uani 1 1 d .
C9 C 0.8797(3) 1.1572(7) 0.4151(3) 0.0292(17) Uani 1 1 d .
H9 H 0.8599 1.1474 0.3833 0.035 Uiso 1 1 calc R
C4 C 0.9490(3) 0.8294(6) 0.5366(2) 0.0211(15) Uani 1 1 d .
H4 H 0.9680 0.8369 0.5687 0.025 Uiso 1 1 calc R
C28 C 0.6904(3) 1.1340(6) 0.3978(2) 0.0227(16) Uani 1 1 d .
C7 C 1.0612(3) 0.8141(6) 0.4926(3) 0.0262(17) Uani 1 1 d .
H7 H 1.0423 0.8049 0.4607 0.031 Uiso 1 1 calc R
C26 C 0.7726(3) 0.6602(6) 0.4113(3) 0.0251(16) Uani 1 1 d .
C30 C 0.7576(3) 1.2572(7) 0.3651(3) 0.0270(17) Uani 1 1 d .
C5 C 0.8935(3) 0.8256(6) 0.5190(3) 0.0269(17) Uani 1 1 d .
H5 H 0.8764 0.8310 0.5401 0.032 Uiso 1 1 calc R
C39 C 0.5419(3) 1.1237(6) 0.6175(2) 0.0277(17) Uani 1 1 d .
H39 H 0.5740 1.1492 0.6401 0.033 Uiso 1 1 calc R
O11 O 0.5736(2) 1.2517(5) 0.74047(18) 0.0326(12) Uani 1 1 d .
O7 O 0.5519(2) 0.4218(5) 0.6469(2) 0.0461(15) Uani 1 1 d .
O3 O 0.7555(2) 1.3882(5) 0.4722(2) 0.0408(14) Uani 1 1 d .
C57 C 0.5581(3) 1.1567(6) 0.7266(2) 0.0217(15) Uani 1 1 d .
C29 C 0.7600(3) 1.3020(7) 0.4529(3) 0.0270(17) Uani 1 1 d .
C47 C 0.7564(3) 0.8861(7) 0.7546(3) 0.0299(18) Uani 1 1 d .
H47 H 0.7476 0.9561 0.7361 0.036 Uiso 1 1 calc R
C60 C 0.5652(3) 0.5199(7) 0.6586(3) 0.0291(17) Uani 1 1 d .
C25 C 0.7790(3) 0.7027(6) 0.4999(3) 0.0273(17) Uani 1 1 d .
C43 C 0.7361(3) 0.7369(7) 0.8017(3) 0.0307(18) Uani 1 1 d .
H43 H 0.7131 0.7056 0.8150 0.037 Uiso 1 1 calc R
C40 C 0.5281(3) 1.1655(6) 0.5723(3) 0.0296(17) Uani 1 1 d .
H40 H 0.5503 1.2201 0.5653 0.036 Uiso 1 1 calc R
C44 C 0.7831(3) 0.6768(6) 0.8091(3) 0.0318(18) Uani 1 1 d .
H44 H 0.7921 0.6070 0.8277 0.038 Uiso 1 1 calc R
C42 C 0.7220(3) 0.8423(6) 0.7750(2) 0.0242(16) Uani 1 1 d .
O9 O 0.7003(2) 0.6088(5) 0.6812(2) 0.0407(14) Uani 1 1 d .
C49 C 0.4481(3) 0.5918(6) 0.7133(2) 0.0233(16) Uani 1 1 d .
C19 C 0.7281(3) 0.9602(7) 0.5515(3) 0.0292(17) Uani 1 1 d .
C18 C 0.7200(3) 1.0347(7) 0.5083(3) 0.0289(17) Uani 1 1 d .
H18A H 0.7155 1.1205 0.5143 0.035 Uiso 1 1 calc R
H18B H 0.6884 1.0072 0.4828 0.035 Uiso 1 1 calc R
C45 C 0.8171(3) 0.7221(7) 0.7884(3) 0.0341(19) Uani 1 1 d .
H45 H 0.8487 0.6816 0.7926 0.041 Uiso 1 1 calc R
C59 C 0.6588(3) 0.6366(6) 0.6804(2) 0.0271(17) Uani 1 1 d .
C10 C 0.8840(3) 1.1841(6) 0.4899(3) 0.0266(17) Uani 1 1 d .
H10 H 0.8672 1.1951 0.5110 0.032 Uiso 1 1 calc R
C8 C 1.0661(3) 0.8395(7) 0.5698(2) 0.0285(17) Uani 1 1 d .
H8 H 1.0502 0.8465 0.5917 0.034 Uiso 1 1 calc R
C41 C 0.6718(3) 0.9106(7) 0.7694(3) 0.0310(18) Uani 1 1 d .
H41A H 0.6806 0.9945 0.7798 0.037 Uiso 1 1 calc R
H41B H 0.6553 0.8729 0.7891 0.037 Uiso 1 1 calc R
C48 C 0.4808(3) 0.7065(6) 0.7277(2) 0.0255(16) Uani 1 1 d .
H48A H 0.5133 0.6887 0.7541 0.031 Uiso 1 1 calc R
H48B H 0.4611 0.7675 0.7376 0.031 Uiso 1 1 calc R
C37 C 0.5497(3) 0.9525(8) 0.4494(3) 0.040(2) Uani 1 1 d .
H37 H 0.5811 0.9824 0.4717 0.048 Uiso 1 1 calc R
C20 C 0.7604(3) 1.0032(7) 0.5955(3) 0.0347(19) Uani 1 1 d .
H20 H 0.7762 1.0799 0.5983 0.042 Uiso 1 1 calc R
C15 C 0.6926(3) 1.1549(7) 0.2119(3) 0.0345(19) Uani 1 1 d .
H15 H 0.6880 1.2077 0.1870 0.041 Uiso 1 1 calc R
C58 C 0.6093(3) 0.6271(7) 0.7422(3) 0.0289(17) Uani 1 1 d .
C85 C 0.9807(3) 0.4997(6) 0.5100(3) 0.0284(17) Uani 1 1 d .
C75 C 0.5009(3) 0.4882(7) 0.8443(2) 0.0307(18) Uani 1 1 d .
C38 C 0.4656(3) 1.0121(7) 0.5969(3) 0.038(2) Uani 1 1 d .
H38 H 0.4430 0.9608 0.6050 0.046 Uiso 1 1 calc R
C80 C 0.9258(3) 0.4974(6) 0.4810(3) 0.0317(19) Uani 1 1 d .
C54 C 0.3939(3) 0.5969(7) 0.6952(3) 0.036(2) Uani 1 1 d .
H54 H 0.3771 0.6724 0.6922 0.043 Uiso 1 1 calc R
C50 C 0.4726(3) 0.4778(7) 0.7181(3) 0.0332(19) Uani 1 1 d .
H50 H 0.5095 0.4724 0.7306 0.040 Uiso 1 1 calc R
C84 C 0.9958(3) 0.5019(6) 0.5597(3) 0.036(2) Uani 1 1 d .
C53 C 0.3633(3) 0.4912(7) 0.6811(3) 0.040(2) Uani 1 1 d .
H53 H 0.3264 0.4961 0.6683 0.048 Uiso 1 1 calc R
C63 C 0.4778(4) 0.6036(7) 0.8479(3) 0.037(2) Uani 1 1 d .
C46 C 0.8038(3) 0.8264(7) 0.7618(3) 0.0359(19) Uani 1 1 d .
H46 H 0.8268 0.8573 0.7484 0.043 Uiso 1 1 calc R
C81 C 0.8879(4) 0.4968(6) 0.5020(4) 0.044(2) Uani 1 1 d .
H81 H 0.8520 0.4940 0.4832 0.052 Uiso 1 1 calc R
C24 C 0.7044(3) 0.8455(7) 0.5485(3) 0.0366(19) Uani 1 1 d .
H24 H 0.6824 0.8151 0.5195 0.044 Uiso 1 1 calc R
C14 C 0.7264(3) 1.0554(7) 0.2194(3) 0.038(2) Uani 1 1 d .
H14 H 0.7449 1.0413 0.1998 0.045 Uiso 1 1 calc R
C70 C 0.4910(4) 0.2682(8) 0.8244(3) 0.041(2) Uani 1 1 d .
C22 C 0.7464(3) 0.8199(8) 0.6314(3) 0.044(2) Uani 1 1 d .
H22 H 0.7532 0.7720 0.6580 0.053 Uiso 1 1 calc R
C79 C 0.9117(3) 0.4943(6) 0.4313(3) 0.041(2) Uani 1 1 d .
H79 H 0.8760 0.4920 0.4118 0.049 Uiso 1 1 calc R
C21 C 0.7693(3) 0.9336(8) 0.6350(3) 0.043(2) Uani 1 1 d .
H21 H 0.7908 0.9637 0.6642 0.052 Uiso 1 1 calc R
C77 C 0.3884(3) 0.3786(7) 0.6864(3) 0.040(2) Uani 1 1 d .
H77 H 0.3685 0.3071 0.6776 0.048 Uiso 1 1 calc R
C76 C 0.4679(3) 0.3864(7) 0.8279(3) 0.0322(18) Uani 1 1 d .
C68 C 0.5784(4) 0.3619(8) 0.8534(3) 0.043(2) Uani 1 1 d .
H68 H 0.6150 0.3549 0.8620 0.052 Uiso 1 1 calc R
C86 C 1.0507(4) 0.5053(6) 0.5879(3) 0.041(2) Uani 1 1 d .
H86 H 1.0612 0.5074 0.6203 0.049 Uiso 1 1 calc R
C69 C 0.5482(3) 0.2622(8) 0.8382(3) 0.040(2) Uani 1 1 d .
H69 H 0.5641 0.1879 0.8364 0.048 Uiso 1 1 calc R
C64 C 0.5114(4) 0.7039(8) 0.8637(3) 0.049(2) Uani 1 1 d .
H64 H 0.4971 0.7797 0.8663 0.059 Uiso 1 1 calc R
C78 C 0.4122(3) 0.3965(8) 0.8139(3) 0.042(2) Uani 1 1 d .
C67 C 0.5568(3) 0.4782(7) 0.8570(3) 0.0360(19) Uani 1 1 d .
C51 C 0.4426(3) 0.3729(7) 0.7044(3) 0.040(2) Uani 1 1 d .
H51 H 0.4594 0.2974 0.7075 0.049 Uiso 1 1 calc R
C66 C 0.5886(4) 0.5833(8) 0.8733(3) 0.044(2) Uani 1 1 d .
H66 H 0.6252 0.5774 0.8823 0.053 Uiso 1 1 calc R
C83 C 0.9560(4) 0.5016(7) 0.5783(3) 0.045(2) Uani 1 1 d .
H83 H 0.9655 0.5024 0.6106 0.055 Uiso 1 1 calc R
C82 C 0.9030(4) 0.5003(7) 0.5497(4) 0.051(3) Uani 1 1 d .
H82 H 0.8773 0.5018 0.5628 0.062 Uiso 1 1 calc R
C71 C 0.4581(4) 0.1702(8) 0.8085(3) 0.048(2) Uani 1 1 d .
H71 H 0.4726 0.0941 0.8066 0.058 Uiso 1 1 calc R
C62 C 0.4228(4) 0.6103(9) 0.8350(3) 0.047(2) Uani 1 1 d .
H62 H 0.4075 0.6847 0.8378 0.057 Uiso 1 1 calc R
C35 C 0.5211(3) 0.7085(8) 0.5721(3) 0.043(2) Uani 1 1 d .
H35 H 0.5001 0.6522 0.5800 0.052 Uiso 1 1 calc R
C72 C 0.4038(4) 0.1814(9) 0.7952(3) 0.055(3) Uani 1 1 d .
H72 H 0.3824 0.1127 0.7842 0.066 Uiso 1 1 calc R
C73 C 0.3807(4) 0.2906(10) 0.7977(3) 0.055(3) Uani 1 1 d .
H73 H 0.3441 0.2956 0.7886 0.066 Uiso 1 1 calc R
C23 C 0.7135(4) 0.7772(8) 0.5884(3) 0.045(2) Uani 1 1 d .
H23 H 0.6972 0.7013 0.5861 0.055 Uiso 1 1 calc R
C65 C 0.5661(4) 0.6936(9) 0.8758(3) 0.053(3) Uani 1 1 d .
H65 H 0.5875 0.7626 0.8857 0.063 Uiso 1 1 calc R
C61 C 0.3909(4) 0.5109(9) 0.8185(3) 0.048(2) Uani 1 1 d .
H61 H 0.3544 0.5190 0.8100 0.058 Uiso 1 1 calc R
C34 C 0.5052(3) 0.7448(8) 0.5262(3) 0.047(2) Uani 1 1 d .
H34 H 0.4747 0.7108 0.5041 0.056 Uiso 1 1 calc R
Cl3 Cl 0.20063(12) 0.6485(3) 0.40100(11) 0.0780(8) Uani 1 1 d .
Cl1 Cl 0.62032(11) 0.3010(3) 0.46058(12) 0.0834(10) Uani 1 1 d .
Cl4 Cl 0.36187(16) 0.5624(4) 0.42194(14) 0.1273(15) Uani 1 1 d .
Cl2 Cl 0.5715(2) 0.5767(3) 0.45913(18) 0.157(2) Uani 1 1 d .
C90 C 0.6219(6) 0.4100(19) 0.4263(6) 0.153(6) Uani 1 1 d .
H90A H 0.6548 0.4009 0.4210 0.183 Uiso 1 1 calc R
H90B H 0.5932 0.3949 0.3964 0.183 Uiso 1 1 calc R
C87 C 0.2628(8) 0.5759(13) 0.4131(7) 0.165(7) Uani 1 1 d .
H87A H 0.2731 0.5369 0.4435 0.198 Uiso 1 1 calc R
H87B H 0.2577 0.5112 0.3902 0.198 Uiso 1 1 calc R
C88 C 0.3062(6) 0.6497(18) 0.4132(6) 0.153(6) Uani 1 1 d .
H88A H 0.3142 0.7106 0.4378 0.183 Uiso 1 1 calc R
H88B H 0.2963 0.6924 0.3835 0.183 Uiso 1 1 calc R
C89 C 0.6186(8) 0.5246(13) 0.4364(7) 0.165(7) Uani 1 1 d .
H89A H 0.6128 0.5710 0.4081 0.198 Uiso 1 1 calc R
H89B H 0.6533 0.5481 0.4587 0.198 Uiso 1 1 calc R
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se4 Re3 Se3 81.14(2) . .
N2 Re3 Se3 84.09(14) . .
N2 Re3 Se4 85.12(14) . .
C60 Re3 Se3 96.9(2) . .
C60 Re3 Se4 176.3(2) . .
C60 Re3 N2 91.6(3) . .
C59 Re3 Se3 172.7(2) . .
C59 Re3 Se4 92.5(2) . .
C59 Re3 N2 91.9(3) . .
C59 Re3 C60 89.3(3) . .
C58 Re3 Se3 93.3(2) . .
C58 Re3 Se4 94.7(2) . .
C58 Re3 N2 177.4(3) . .
C58 Re3 C60 88.5(3) . .
C58 Re3 C59 90.7(3) . .
Se2 Re1 Se1 81.17(2) . .
N3 Re1 Se1 84.40(14) . .
N3 Re1 Se2 84.27(13) . .
C27 Re1 Se1 93.4(2) . .
C27 Re1 Se2 91.2(2) . .
C27 Re1 N3 175.2(2) . .
C27 Re1 C26 91.2(3) . .
C27 Re1 C25 90.7(3) . .
C26 Re1 Se1 92.7(2) . .
C26 Re1 Se2 173.5(2) . .
C26 Re1 N3 93.1(2) . .
C26 Re1 C25 89.8(3) . .
C25 Re1 Se1 175.2(2) . .
C25 Re1 Se2 96.2(2) . .
C25 Re1 N3 91.4(3) . .
Se4 Re4 Se3 81.55(2) . .
N1 Re4 Se3 86.90(14) . .
N1 Re4 Se4 86.40(14) . .
C55 Re4 Se3 92.79(19) . .
C55 Re4 Se4 93.0(2) . .
C55 Re4 N1 179.3(2) . .
C55 Re4 C56 90.5(3) . .
C55 Re4 C57 88.2(3) . .
C56 Re4 Se3 90.6(2) . .
C56 Re4 Se4 171.6(2) . .
C56 Re4 N1 90.1(2) . .
C57 Re4 Se3 177.2(2) . .
C57 Re4 Se4 95.7(2) . .
C57 Re4 N1 92.1(2) . .
C57 Re4 C56 92.1(3) . .
Se2 Re2 Se1 81.18(2) . .
N4 Re2 Se1 84.34(14) . .
N4 Re2 Se2 83.59(14) . .
C28 Re2 Se1 91.70(19) . .
C28 Re2 Se2 92.6(2) . .
C28 Re2 N4 174.8(2) . .
C28 Re2 C30 91.1(3) . .
C28 Re2 C29 90.4(3) . .
C30 Re2 Se1 95.2(2) . .
C30 Re2 Se2 175.0(2) . .
C30 Re2 N4 92.6(2) . .
C29 Re2 Se1 174.3(2) . .
C29 Re2 Se2 93.4(2) . .
C29 Re2 N4 93.2(2) . .
C29 Re2 C30 90.0(3) . .
Re1 Se1 Re2 97.42(2) . .
C11 Se1 Re1 104.41(19) . .
C11 Se1 Re2 109.28(19) . .
Re4 Se3 Re3 98.34(2) . .
C48 Se3 Re3 109.6(2) . .
C48 Se3 Re4 101.91(19) . .
Re4 Se4 Re3 98.64(2) . .
C41 Se4 Re3 108.0(2) . .
C41 Se4 Re4 105.4(2) . .
Re2 Se2 Re1 97.91(2) . .
C18 Se2 Re1 108.6(2) . .
C18 Se2 Re2 104.5(2) . .
C31 N2 Re3 123.0(5) . .
C35 N2 Re3 122.3(5) . .
C35 N2 C31 114.7(6) . .
C40 C36 C33 122.4(6) 3_676 .
C40 C36 C37 116.1(6) 3_676 .
C37 C36 C33 121.4(6) . .
C13 C12 C11 121.0(6) . .
C17 C12 C13 118.8(7) . .
C17 C12 C11 120.2(7) . .
C32 C33 C36 121.9(6) . .
C32 C33 C34 114.9(7) . .
C34 C33 C36 123.2(6) . .
C12 C13 C14 121.1(7) . .
C15 C16 C17 119.5(7) . .
C33 C32 C31 121.3(7) . .
C12 C17 C16 121.2(7) . .
C12 C11 Se1 110.4(4) . .
N2 C31 C32 123.9(7) . .
C1 N3 Re1 122.5(4) . .
C5 N3 Re1 121.7(5) . .
C5 N3 C1 115.7(6) . .
C9 N4 Re2 120.6(5) . .
C10 N4 Re2 123.4(5) . .
C10 N4 C9 116.1(6) . .
C39 N1 Re4 121.2(4) . .
C38 N1 Re4 122.2(5) . .
C38 N1 C39 116.4(6) . .
O12 C55 Re4 177.4(6) . .
N3 C1 C2 124.1(7) . .
C2 C3 C6 121.9(6) . .
C2 C3 C4 116.9(6) . .
C4 C3 C6 121.2(6) . .
C1 C2 C3 120.3(7) . .
C7 C6 C3 121.4(6) . .
C8 C6 C3 122.9(6) . .
C8 C6 C7 115.6(6) . .
O6 C27 Re1 179.1(7) . .
O10 C56 Re4 178.7(6) . .
N4 C9 C8 122.0(7) . 3_776
C3 C4 C5 119.4(6) . .
O2 C28 Re2 177.7(6) . .
C10 C7 C6 119.7(7) 3_776 .
O5 C26 Re1 177.8(6) . .
O1 C30 Re2 177.6(6) . .
N3 C5 C4 123.5(6) . .
N1 C39 C40 122.7(6) . .
O11 C57 Re4 177.7(6) . .
O3 C29 Re2 178.3(7) . .
C46 C47 C42 120.5(7) . .
O7 C60 Re3 177.7(7) . .
O4 C25 Re1 178.7(6) . .
C44 C43 C42 122.0(7) . .
C36 C40 C39 121.1(7) 3_676 .
C43 C44 C45 119.1(7) . .
C47 C42 C41 120.8(6) . .
C43 C42 C47 118.1(6) . .
C43 C42 C41 121.1(7) . .
C54 C49 C48 120.9(6) . .
C54 C49 C50 118.6(7) . .
C50 C49 C48 120.6(7) . .
C20 C19 C18 120.6(7) . .
C20 C19 C24 118.3(7) . .
C24 C19 C18 121.1(7) . .
C19 C18 Se2 108.3(5) . .
C46 C45 C44 119.9(7) . .
O9 C59 Re3 179.7(7) . .
N4 C10 C7 124.5(7) . 3_776
C9 C8 C6 122.0(7) 3_776 .
C42 C41 Se4 111.7(5) . .
C49 C48 Se3 111.4(5) . .
C38 C37 C36 120.0(7) 3_676 .
C21 C20 C19 120.9(8) . .
C16 C15 C14 120.3(7) . .
O8 C58 Re3 178.1(7) . .
C85 C85 C80 120.3(9) 3_766 .
C85 C85 C84 120.6(9) 3_766 .
C80 C85 C84 119.1(7) . .
C76 C75 C63 119.2(8) . .
C76 C75 C67 120.8(7) . .
C67 C75 C63 120.0(7) . .
N1 C38 C37 123.7(7) . 3_676
C85 C80 C79 118.0(7) . .
C81 C80 C85 119.1(8) . .
C81 C80 C79 122.8(8) . .
C49 C54 C53 121.3(7) . .
C51 C50 C49 120.4(7) . .
C86 C84 C85 118.0(8) . .
C83 C84 C85 118.8(8) . .
C83 C84 C86 123.1(8) . .
C77 C53 C54 119.3(8) . .
C64 C63 C75 118.1(8) . .
C64 C63 C62 123.4(8) . .
C62 C63 C75 118.5(8) . .
C45 C46 C47 120.5(8) . .
C82 C81 C80 121.1(9) . .
C23 C24 C19 120.2(8) . .
C15 C14 C13 119.1(8) . .
C69 C70 C76 117.5(7) . .
C71 C70 C76 118.8(9) . .
C71 C70 C69 123.7(9) . .
C23 C22 C21 119.7(8) . .
C86 C79 C80 121.4(8) 3_766 .
C20 C21 C22 120.3(8) . .
C51 C77 C53 119.7(7) . .
C75 C76 C70 119.8(7) . .
C75 C76 C78 121.0(7) . .
C78 C76 C70 119.2(7) . .
C69 C68 C67 122.5(8) . .
C79 C86 C84 121.6(8) 3_766 .
C68 C69 C70 120.9(8) . .
C63 C64 C65 121.6(8) . .
C73 C78 C76 118.7(9) . .
C61 C78 C76 118.2(8) . .
C61 C78 C73 123.1(9) . .
C68 C67 C75 118.5(7) . .
C66 C67 C75 119.0(8) . .
C66 C67 C68 122.5(8) . .
C77 C51 C50 120.8(7) . .
C65 C66 C67 120.7(9) . .
C82 C83 C84 121.3(9) . .
C81 C82 C83 120.6(9) . .
C70 C71 C72 121.4(9) . .
C61 C62 C63 121.8(8) . .
N2 C35 C34 123.8(7) . .
C73 C72 C71 121.5(9) . .
C72 C73 C78 120.5(9) . .
C22 C23 C24 120.8(8) . .
C66 C65 C64 120.7(9) . .
C62 C61 C78 121.1(8) . .
C35 C34 C33 121.4(7) . .
C89 C90 Cl1 122.3(14) . .
C88 C87 Cl3 117.9(11) . .
C87 C88 Cl4 111.3(14) . .
C90 C89 Cl2 121.9(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re3 Se3 2.6406(7) .
Re3 Se4 2.6338(7) .
Re3 N2 2.223(6) .
Re3 C60 1.923(8) .
Re3 C59 1.908(8) .
Re3 C58 1.900(7) .
Re1 Se1 2.6268(7) .
Re1 Se2 2.6231(7) .
Re1 N3 2.222(5) .
Re1 C27 1.899(7) .
Re1 C26 1.914(7) .
Re1 C25 1.919(8) .
Re4 Se3 2.6288(7) .
Re4 Se4 2.6238(7) .
Re4 N1 2.234(5) .
Re4 C55 1.897(7) .
Re4 C56 1.919(8) .
Re4 C57 1.917(7) .
Re2 Se1 2.6325(7) .
Re2 Se2 2.6168(7) .
Re2 N4 2.220(5) .
Re2 C28 1.916(7) .
Re2 C30 1.928(8) .
Re2 C29 1.921(8) .
Se1 C11 1.998(6) .
Se3 C48 1.992(7) .
Se4 C41 1.996(7) .
Se2 C18 1.994(6) .
N2 C31 1.347(9) .
N2 C35 1.336(9) .
C36 C33 1.488(9) .
C36 C40 1.377(10) 3_676
C36 C37 1.388(9) .
C12 C13 1.382(10) .
C12 C17 1.376(9) .
C12 C11 1.505(9) .
C33 C32 1.364(10) .
C33 C34 1.388(10) .
C13 C14 1.394(11) .
C16 C17 1.387(10) .
C16 C15 1.382(11) .
C32 C31 1.381(10) .
N3 C1 1.342(9) .
N3 C5 1.340(9) .
N4 C9 1.368(9) .
N4 C10 1.322(9) .
O12 C55 1.169(8) .
N1 C39 1.350(8) .
N1 C38 1.333(9) .
O8 C58 1.152(8) .
C1 C2 1.366(9) .
O5 C26 1.155(8) .
O4 C25 1.154(9) .
O6 C27 1.165(8) .
C3 C2 1.379(9) .
C3 C6 1.491(9) .
C3 C4 1.381(9) .
C6 C7 1.397(9) .
C6 C8 1.377(9) .
O10 C56 1.156(8) .
O2 C28 1.146(8) .
O1 C30 1.155(9) .
C9 C8 1.368(9) 3_776
C4 C5 1.398(9) .
C7 C10 1.380(9) 3_776
C39 C40 1.377(10) .
O11 C57 1.141(8) .
O7 C60 1.145(8) .
O3 C29 1.144(8) .
C47 C42 1.390(10) .
C47 C46 1.383(10) .
C43 C44 1.374(10) .
C43 C42 1.383(10) .
C40 C36 1.377(10) 3_676
C44 C45 1.394(11) .
C42 C41 1.505(9) .
O9 C59 1.157(8) .
C49 C48 1.502(9) .
C49 C54 1.367(10) .
C49 C50 1.393(10) .
C19 C18 1.502(10) .
C19 C20 1.392(11) .
C19 C24 1.395(10) .
C45 C46 1.370(10) .
C10 C7 1.380(9) 3_776
C8 C9 1.369(9) 3_776
C37 C38 1.382(10) 3_676
C20 C21 1.376(11) .
C15 C14 1.385(10) .
C85 C85 1.401(14) 3_766
C85 C80 1.422(10) .
C85 C84 1.429(11) .
C75 C63 1.429(11) .
C75 C76 1.398(11) .
C75 C67 1.422(11) .
C38 C37 1.382(10) 3_676
C80 C81 1.405(11) .
C80 C79 1.432(12) .
C54 C53 1.393(11) .
C50 C51 1.376(10) .
C84 C86 1.418(12) .
C84 C83 1.398(12) .
C53 C77 1.385(11) .
C63 C64 1.392(12) .
C63 C62 1.396(12) .
C81 C82 1.367(13) .
C24 C23 1.378(12) .
C70 C76 1.454(11) .
C70 C69 1.451(12) .
C70 C71 1.361(11) .
C22 C21 1.374(12) .
C22 C23 1.373(12) .
C79 C86 1.359(12) 3_766
C77 C51 1.366(11) .
C76 C78 1.414(11) .
C68 C69 1.339(12) .
C68 C67 1.421(11) .
C86 C79 1.359(12) 3_766
C64 C65 1.393(13) .
C78 C73 1.412(12) .
C78 C61 1.406(12) .
C67 C66 1.410(11) .
C66 C65 1.365(12) .
C83 C82 1.377(13) .
C71 C72 1.381(13) .
C62 C61 1.362(13) .
C35 C34 1.373(11) .
C72 C73 1.362(13) .
Cl3 C87 1.775(18) .
Cl1 C90 1.602(16) .
Cl4 C88 1.720(13) .
Cl2 C89 1.767(16) .
C90 C89 1.30(2) .
C87 C88 1.43(2) .
