#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001779.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_7001779
loop_
_publ_author_name
'Ge, Qingchun'
'Corkery, T. Christopher'
'Humphrey, Mark G.'
'Samoc, Marek'
'Hor, T. S. Andy'
_publ_section_title
;
 Organobimetallic RuII--ReI 4-ethynylpyridyl complexes: structures and
 non-linear optical properties
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6192
_journal_paper_doi               10.1039/b902800e
_journal_year                    2009
_chemical_formula_sum            'C72 H64 F6 Fe N4 O5 P3 Re Ru'
_chemical_formula_weight         1615.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7232(4)
_cell_length_b                   16.4535(5)
_cell_length_c                   37.8595(12)
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      2.27
_cell_volume                     6664.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            38909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.7621
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11738
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                8372
_reflns_number_total             11738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902800e.txt
_cod_data_source_block           7263
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.52349(3) -0.236621(16) 0.070649(7) 0.02939(9) Uani 1 1 d . . .
Ru1 Ru 0.40029(5) 0.27102(3) 0.181518(13) 0.02446(13) Uani 1 1 d . . .
Fe1 Fe 0.80097(8) 0.29484(6) 0.16748(2) 0.0301(2) Uani 1 1 d . . .
P1 P 0.49706(16) 0.35211(10) 0.14290(4) 0.0281(4) Uani 1 1 d . . .
P2 P 0.56231(15) 0.25423(10) 0.22312(4) 0.0251(4) Uani 1 1 d . . .
O1 O 0.2706(5) -0.2610(3) 0.10178(14) 0.0526(14) Uani 1 1 d . . .
O2 O 0.5310(5) -0.4179(3) 0.05103(13) 0.0516(14) Uani 1 1 d . . .
O3 O 0.6543(5) -0.2822(3) 0.14270(13) 0.0496(14) Uani 1 1 d . . .
N1 N 0.5195(5) -0.1079(3) 0.08650(13) 0.0280(12) Uani 1 1 d . . .
N2 N 0.4372(5) -0.1912(3) 0.02164(14) 0.0345(14) Uani 1 1 d . . .
N3 N 0.6801(5) -0.1947(3) 0.04033(13) 0.0322(13) Uani 1 1 d . . .
N4 N 0.8048(6) -0.3390(4) 0.07071(15) 0.0418(15) Uani 1 1 d . . .
C1 C 0.2336(6) 0.2169(4) 0.20446(19) 0.0364(17) Uani 1 1 d . . .
H1 H 0.2306 0.1632 0.2162 0.044 Uiso 1 1 calc R . .
C2 C 0.2601(6) 0.2920(4) 0.22177(19) 0.0355(17) Uani 1 1 d . . .
H2 H 0.2792 0.2995 0.2475 0.043 Uiso 1 1 calc R . .
C3 C 0.2459(6) 0.3547(4) 0.19620(19) 0.0361(17) Uani 1 1 d . . .
H3 H 0.2527 0.4139 0.2007 0.043 Uiso 1 1 calc R . .
C4 C 0.2113(6) 0.3160(5) 0.1629(2) 0.0426(19) Uani 1 1 d . . .
H4 H 0.1903 0.3445 0.1402 0.051 Uiso 1 1 calc R . .
C5 C 0.2041(6) 0.2322(4) 0.16828(19) 0.0403(18) Uani 1 1 d . . .
H5 H 0.1763 0.1913 0.1503 0.048 Uiso 1 1 calc R . .
C6 C 0.4645(6) 0.1771(4) 0.15638(17) 0.0284(15) Uani 1 1 d . . .
C7 C 0.4929(6) 0.1175(4) 0.13955(17) 0.0292(15) Uani 1 1 d . . .
C8 C 0.6226(6) -0.0695(4) 0.10080(17) 0.0320(16) Uani 1 1 d . . .
H8 H 0.7005 -0.0950 0.0993 0.038 Uiso 1 1 calc R . .
C9 C 0.6194(6) 0.0046(4) 0.11732(16) 0.0295(15) Uani 1 1 d . . .
H9 H 0.6940 0.0291 0.1264 0.035 Uiso 1 1 calc R . .
C10 C 0.5051(6) 0.0437(4) 0.12062(16) 0.0283(15) Uani 1 1 d . . .
C11 C 0.3997(7) 0.0055(4) 0.10420(17) 0.0357(17) Uani 1 1 d . . .
H11 H 0.3212 0.0309 0.1042 0.043 Uiso 1 1 calc R . .
C12 C 0.4100(6) -0.0677(4) 0.08824(17) 0.0347(17) Uani 1 1 d . . .
H12 H 0.3371 -0.0918 0.0778 0.042 Uiso 1 1 calc R . .
C13 C 0.3160(7) -0.2000(5) 0.0109(2) 0.048(2) Uani 1 1 d . . .
H13 H 0.2655 -0.2330 0.0244 0.058 Uiso 1 1 calc R . .
C14 C 0.2631(8) -0.1630(5) -0.0188(2) 0.061(2) Uani 1 1 d . . .
H14 H 0.1774 -0.1696 -0.0252 0.073 Uiso 1 1 calc R . .
C15 C 0.3347(9) -0.1170(6) -0.0390(2) 0.071(3) Uani 1 1 d . . .
H15 H 0.2999 -0.0915 -0.0596 0.085 Uiso 1 1 calc R . .
C16 C 0.4590(8) -0.1080(5) -0.0288(2) 0.056(2) Uani 1 1 d . . .
H16 H 0.5099 -0.0758 -0.0424 0.067 Uiso 1 1 calc R . .
C17 C 0.5101(7) -0.1461(4) 0.00142(17) 0.0375(17) Uani 1 1 d . . .
C18 C 0.6443(7) -0.1444(4) 0.01257(18) 0.0395(18) Uani 1 1 d . . .
C19 C 0.7295(7) -0.0981(4) -0.00436(18) 0.0442(19) Uani 1 1 d . . .
H19 H 0.7024 -0.0638 -0.0232 0.053 Uiso 1 1 calc R . .
C20 C 0.8547(8) -0.1023(4) 0.0065(2) 0.050(2) Uani 1 1 d . . .
H20 H 0.9127 -0.0685 -0.0038 0.060 Uiso 1 1 calc R . .
C21 C 0.8944(7) -0.1565(4) 0.03284(19) 0.046(2) Uani 1 1 d . . .
H21 H 0.9798 -0.1625 0.0396 0.055 Uiso 1 1 calc R . .
C22 C 0.8042(7) -0.2024(4) 0.04921(17) 0.0337(17) Uani 1 1 d . . .
C23 C 0.8483(7) -0.2631(4) 0.07644(18) 0.0372(17) Uani 1 1 d . . .
C24 C 0.9331(7) -0.2417(5) 0.1040(2) 0.0455(19) Uani 1 1 d . . .
H24 H 0.9627 -0.1881 0.1065 0.055 Uiso 1 1 calc R . .
C25 C 0.9733(8) -0.3018(6) 0.1279(2) 0.063(2) Uani 1 1 d . . .
H25 H 1.0309 -0.2899 0.1471 0.076 Uiso 1 1 calc R . .
C26 C 0.9269(8) -0.3788(5) 0.1230(2) 0.061(2) Uani 1 1 d . . .
H26 H 0.9506 -0.4202 0.1392 0.073 Uiso 1 1 calc R . .
C27 C 0.8461(8) -0.3951(5) 0.0944(2) 0.057(2) Uani 1 1 d . . .
H27 H 0.8177 -0.4488 0.0911 0.069 Uiso 1 1 calc R . .
C28 C 0.5277(7) -0.3497(4) 0.05745(17) 0.0366(17) Uani 1 1 d . . .
C29 C 0.3690(7) -0.2538(4) 0.09071(18) 0.0368(17) Uani 1 1 d . . .
C30 C 0.6086(7) -0.2652(4) 0.1152(2) 0.0401(18) Uani 1 1 d . . .
C31 C 0.6639(6) 0.3492(4) 0.13651(15) 0.0266(15) Uani 1 1 d . . .
C32 C 0.7187(6) 0.2838(4) 0.11810(17) 0.0374(17) Uani 1 1 d . . .
H32 H 0.6744 0.2352 0.1083 0.045 Uiso 1 1 calc R . .
C33 C 0.8478(6) 0.3004(4) 0.11679(18) 0.0403(18) Uani 1 1 d . . .
H33 H 0.9094 0.2650 0.1060 0.048 Uiso 1 1 calc R . .
C34 C 0.8739(7) 0.3752(4) 0.13302(18) 0.0402(19) Uani 1 1 d . . .
H34 H 0.9572 0.4011 0.1361 0.048 Uiso 1 1 calc R . .
C35 C 0.7620(6) 0.4068(4) 0.14516(18) 0.0369(17) Uani 1 1 d . . .
H35 H 0.7534 0.4585 0.1582 0.044 Uiso 1 1 calc R . .
C36 C 0.7224(6) 0.2471(4) 0.21018(16) 0.0289(15) Uani 1 1 d . . .
C37 C 0.8235(6) 0.2984(4) 0.22192(17) 0.0318(16) Uani 1 1 d . . .
H37 H 0.8171 0.3476 0.2368 0.038 Uiso 1 1 calc R . .
C38 C 0.9338(6) 0.2692(4) 0.20780(18) 0.0388(18) Uani 1 1 d . . .
H38 H 1.0180 0.2938 0.2112 0.047 Uiso 1 1 calc R . .
C39 C 0.9012(6) 0.1976(4) 0.18743(18) 0.0357(17) Uani 1 1 d . . .
H39 H 0.9593 0.1639 0.1744 0.043 Uiso 1 1 calc R . .
C40 C 0.7709(6) 0.1852(4) 0.18849(17) 0.0334(16) Uani 1 1 d . . .
H40 H 0.7222 0.1404 0.1768 0.040 Uiso 1 1 calc R . .
C1A C 0.4387(6) 0.3409(4) 0.09617(17) 0.0323(16) Uani 1 1 d . . .
C2A C 0.4844(7) 0.3919(4) 0.07064(18) 0.0435(19) Uani 1 1 d . . .
H2A H 0.5503 0.4277 0.0771 0.052 Uiso 1 1 calc R . .
C3A C 0.4352(8) 0.3908(5) 0.03635(19) 0.051(2) Uani 1 1 d . . .
H3A H 0.4666 0.4255 0.0194 0.061 Uiso 1 1 calc R . .
C4A C 0.3375(8) 0.3373(5) 0.0270(2) 0.053(2) Uani 1 1 d . . .
H4A H 0.3015 0.3371 0.0037 0.063 Uiso 1 1 calc R . .
C5A C 0.2939(7) 0.2856(4) 0.05125(19) 0.0440(19) Uani 1 1 d . . .
H5A H 0.2292 0.2490 0.0445 0.053 Uiso 1 1 calc R . .
C6A C 0.3452(6) 0.2867(4) 0.08610(18) 0.0373(17) Uani 1 1 d . . .
H6A H 0.3158 0.2503 0.1028 0.045 Uiso 1 1 calc R . .
C1B C 0.4610(6) 0.4596(4) 0.14998(17) 0.0315(16) Uani 1 1 d . . .
C2B C 0.3555(7) 0.4956(4) 0.1331(2) 0.047(2) Uani 1 1 d . . .
H2B H 0.3104 0.4666 0.1151 0.057 Uiso 1 1 calc R . .
C3B C 0.3155(8) 0.5702(5) 0.1416(2) 0.056(2) Uani 1 1 d . . .
H3B H 0.2429 0.5916 0.1298 0.068 Uiso 1 1 calc R . .
C4B C 0.3801(9) 0.6156(5) 0.1674(3) 0.066(3) Uani 1 1 d . . .
H4B H 0.3540 0.6685 0.1728 0.080 Uiso 1 1 calc R . .
C5B C 0.4838(8) 0.5818(5) 0.1852(2) 0.055(2) Uani 1 1 d . . .
H5B H 0.5279 0.6114 0.2033 0.067 Uiso 1 1 calc R . .
C6B C 0.5238(7) 0.5041(4) 0.17672(19) 0.0434(19) Uani 1 1 d . . .
H6B H 0.5943 0.4816 0.1892 0.052 Uiso 1 1 calc R . .
C1C C 0.5800(6) 0.3312(4) 0.25844(16) 0.0280(15) Uani 1 1 d . . .
C2C C 0.5244(6) 0.4061(4) 0.25319(17) 0.0346(17) Uani 1 1 d . . .
H2C H 0.4727 0.4155 0.2325 0.042 Uiso 1 1 calc R . .
C3C C 0.5434(7) 0.4682(4) 0.27800(19) 0.0447(19) Uani 1 1 d . . .
H3C H 0.5069 0.5196 0.2739 0.054 Uiso 1 1 calc R . .
C4C C 0.6164(8) 0.4533(5) 0.3087(2) 0.052(2) Uani 1 1 d . . .
H4C H 0.6293 0.4945 0.3258 0.062 Uiso 1 1 calc R . .
C5C C 0.6703(7) 0.3781(5) 0.31438(19) 0.049(2) Uani 1 1 d . . .
H5C H 0.7192 0.3682 0.3355 0.059 Uiso 1 1 calc R . .
C6C C 0.6537(7) 0.3168(4) 0.28939(18) 0.0403(18) Uani 1 1 d . . .
H6C H 0.6920 0.2659 0.2934 0.048 Uiso 1 1 calc R . .
C1D C 0.5503(6) 0.1613(4) 0.24966(17) 0.0320(16) Uani 1 1 d . . .
C2D C 0.6413(7) 0.1008(4) 0.25176(19) 0.0445(19) Uani 1 1 d . . .
H2D H 0.7151 0.1083 0.2401 0.053 Uiso 1 1 calc R . .
C3D C 0.6256(8) 0.0296(4) 0.2707(2) 0.053(2) Uani 1 1 d . . .
H3D H 0.6883 -0.0104 0.2715 0.063 Uiso 1 1 calc R . .
C4D C 0.5194(8) 0.0172(5) 0.2882(2) 0.053(2) Uani 1 1 d . . .
H4D H 0.5080 -0.0316 0.3005 0.064 Uiso 1 1 calc R . .
C5D C 0.4302(7) 0.0765(5) 0.2875(2) 0.048(2) Uani 1 1 d . . .
H5D H 0.3578 0.0689 0.2998 0.058 Uiso 1 1 calc R . .
C6D C 0.4458(6) 0.1486(4) 0.26863(18) 0.0414(18) Uani 1 1 d . . .
H6D H 0.3842 0.1892 0.2688 0.050 Uiso 1 1 calc R . .
P3 P 0.01192(18) 0.04310(12) 0.09138(5) 0.0382(5) Uani 1 1 d . . .
F1 F 0.0833(5) 0.0415(4) 0.12890(13) 0.0930(18) Uani 1 1 d . . .
F2 F 0.1071(5) -0.0166(4) 0.07576(16) 0.0983(19) Uani 1 1 d . . .
F3 F -0.0600(5) 0.0451(3) 0.05348(12) 0.0802(16) Uani 1 1 d . . .
F4 F -0.0885(5) 0.1009(3) 0.10658(16) 0.0945(18) Uani 1 1 d . . .
F5 F 0.0950(6) 0.1166(4) 0.08162(16) 0.121(2) Uani 1 1 d . . .
F6 F -0.0717(5) -0.0313(3) 0.10101(13) 0.0797(16) Uani 1 1 d . . .
O1S O 0.2908(7) 0.8081(4) 0.19011(15) 0.0745(18) Uani 1 1 d D . .
C1S C 0.2196(8) 0.8770(5) 0.1767(2) 0.072(3) Uani 1 1 d D . .
H1S1 H 0.1338 0.8746 0.1840 0.086 Uiso 1 1 calc R . .
H1S2 H 0.2171 0.8788 0.1508 0.086 Uiso 1 1 calc R . .
C2S C 0.2896(9) 0.9530(5) 0.1931(2) 0.083(3) Uani 1 1 d D . .
H2S1 H 0.2871 0.9983 0.1763 0.100 Uiso 1 1 calc R . .
H2S2 H 0.2527 0.9706 0.2148 0.100 Uiso 1 1 calc R . .
C3S C 0.4262(10) 0.9221(6) 0.2012(3) 0.107(4) Uani 1 1 d D . .
H3S1 H 0.4832 0.9489 0.1857 0.128 Uiso 1 1 calc R . .
H3S2 H 0.4545 0.9333 0.2259 0.128 Uiso 1 1 calc R . .
C4S C 0.4228(9) 0.8314(7) 0.1943(3) 0.107(4) Uani 1 1 d D . .
H4S1 H 0.4648 0.8184 0.1729 0.129 Uiso 1 1 calc R . .
H4S2 H 0.4649 0.8021 0.2143 0.129 Uiso 1 1 calc R . .
O2S O 0.1000(14) 0.6349(13) 0.0311(4) 0.244(8) Uani 1 1 d D . .
C5S C 0.0691(17) 0.6671(9) -0.0025(6) 0.173(9) Uani 1 1 d D . .
H5S1 H 0.1023 0.7223 -0.0044 0.207 Uiso 1 1 calc R . .
H5S2 H -0.0219 0.6688 -0.0073 0.207 Uiso 1 1 calc R . .
C6S C 0.130(2) 0.6088(10) -0.0289(3) 0.176(8) Uani 1 1 d D . .
H6S1 H 0.0658 0.5781 -0.0429 0.211 Uiso 1 1 calc R . .
H6S2 H 0.1802 0.6394 -0.0450 0.211 Uiso 1 1 calc R . .
C8S C 0.1829(19) 0.5643(12) 0.0327(5) 0.246(13) Uani 1 1 d D . .
H8S1 H 0.1410 0.5164 0.0418 0.295 Uiso 1 1 calc R . .
H8S2 H 0.2593 0.5751 0.0477 0.295 Uiso 1 1 calc R . .
C7S C 0.2115(14) 0.5525(10) -0.0057(5) 0.173(7) Uani 1 1 d D . .
H7S1 H 0.2998 0.5644 -0.0086 0.208 Uiso 1 1 calc R . .
H7S2 H 0.1953 0.4960 -0.0128 0.208 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Re1 C30 89.3(3) . . ?
C29 Re1 C28 89.8(3) . . ?
C30 Re1 C28 88.5(3) . . ?
C29 Re1 N2 93.5(3) . . ?
C30 Re1 N2 173.5(2) . . ?
C28 Re1 N2 97.4(2) . . ?
C29 Re1 N1 90.0(2) . . ?
C30 Re1 N1 90.7(2) . . ?
C28 Re1 N1 179.2(2) . . ?
N2 Re1 N1 83.42(19) . . ?
C29 Re1 N3 166.9(3) . . ?
C30 Re1 N3 101.6(3) . . ?
C28 Re1 N3 97.8(2) . . ?
N2 Re1 N3 75.0(2) . . ?
N1 Re1 N3 82.56(18) . . ?
C6 Ru1 C5 91.3(3) . . ?
C6 Ru1 C1 101.1(2) . . ?
C5 Ru1 C1 36.9(2) . . ?
C6 Ru1 C4 116.7(3) . . ?
C5 Ru1 C4 36.6(2) . . ?
C1 Ru1 C4 61.2(3) . . ?
C6 Ru1 C2 136.4(2) . . ?
C5 Ru1 C2 61.9(2) . . ?
C1 Ru1 C2 37.0(2) . . ?
C4 Ru1 C2 61.7(3) . . ?
C6 Ru1 C3 152.7(3) . . ?
C5 Ru1 C3 62.0(2) . . ?
C1 Ru1 C3 61.6(2) . . ?
C4 Ru1 C3 37.5(2) . . ?
C2 Ru1 C3 36.8(2) . . ?
C6 Ru1 P1 87.71(18) . . ?
C5 Ru1 P1 119.2(2) . . ?
C1 Ru1 P1 153.73(19) . . ?
C4 Ru1 P1 92.65(19) . . ?
C2 Ru1 P1 134.60(18) . . ?
C3 Ru1 P1 100.06(19) . . ?
C6 Ru1 P2 87.92(19) . . ?
C5 Ru1 P2 141.8(2) . . ?
C1 Ru1 P2 106.0(2) . . ?
C4 Ru1 P2 153.2(2) . . ?
C2 Ru1 P2 93.65(19) . . ?
C3 Ru1 P2 116.22(19) . . ?
P1 Ru1 P2 98.92(6) . . ?
C40 Fe1 C33 118.4(3) . . ?
C40 Fe1 C32 102.4(3) . . ?
C33 Fe1 C32 41.0(3) . . ?
C40 Fe1 C31 119.8(3) . . ?
C33 Fe1 C31 69.3(3) . . ?
C32 Fe1 C31 41.4(2) . . ?
C40 Fe1 C36 41.4(2) . . ?
C33 Fe1 C36 156.6(3) . . ?
C32 Fe1 C36 121.5(3) . . ?
C31 Fe1 C36 107.9(2) . . ?
C40 Fe1 C39 40.9(2) . . ?
C33 Fe1 C39 103.2(3) . . ?
C32 Fe1 C39 117.2(3) . . ?
C31 Fe1 C39 154.5(3) . . ?
C36 Fe1 C39 68.8(2) . . ?
C40 Fe1 C34 155.6(3) . . ?
C33 Fe1 C34 40.1(3) . . ?
C32 Fe1 C34 68.3(3) . . ?
C31 Fe1 C34 68.9(3) . . ?
C36 Fe1 C34 162.4(3) . . ?
C39 Fe1 C34 121.8(3) . . ?
C40 Fe1 C35 159.1(3) . . ?
C33 Fe1 C35 68.0(3) . . ?
C32 Fe1 C35 68.7(3) . . ?
C31 Fe1 C35 41.2(2) . . ?
C36 Fe1 C35 126.1(3) . . ?
C39 Fe1 C35 160.0(3) . . ?
C34 Fe1 C35 40.2(2) . . ?
C40 Fe1 C38 69.1(3) . . ?
C33 Fe1 C38 120.7(3) . . ?
C32 Fe1 C38 154.7(3) . . ?
C31 Fe1 C38 163.3(3) . . ?
C36 Fe1 C38 68.5(3) . . ?
C39 Fe1 C38 41.0(3) . . ?
C34 Fe1 C38 109.2(3) . . ?
C35 Fe1 C38 126.8(3) . . ?
C40 Fe1 C37 68.9(3) . . ?
C33 Fe1 C37 158.5(3) . . ?
C32 Fe1 C37 160.5(3) . . ?
C31 Fe1 C37 126.7(2) . . ?
C36 Fe1 C37 40.6(2) . . ?
C39 Fe1 C37 68.3(3) . . ?
C34 Fe1 C37 126.5(3) . . ?
C35 Fe1 C37 113.1(3) . . ?
C38 Fe1 C37 40.2(2) . . ?
C31 P1 C1B 105.3(3) . . ?
C31 P1 C1A 98.2(3) . . ?
C1B P1 C1A 100.1(3) . . ?
C31 P1 Ru1 124.3(2) . . ?
C1B P1 Ru1 111.1(2) . . ?
C1A P1 Ru1 114.6(2) . . ?
C36 P2 C1D 101.3(3) . . ?
C36 P2 C1C 100.8(3) . . ?
C1D P2 C1C 100.5(3) . . ?
C36 P2 Ru1 120.6(2) . . ?
C1D P2 Ru1 113.5(2) . . ?
C1C P2 Ru1 117.0(2) . . ?
C12 N1 C8 116.0(5) . . ?
C12 N1 Re1 121.1(4) . . ?
C8 N1 Re1 121.8(4) . . ?
C13 N2 C17 118.3(6) . . ?
C13 N2 Re1 125.0(5) . . ?
C17 N2 Re1 116.6(5) . . ?
C22 N3 C18 117.7(6) . . ?
C22 N3 Re1 127.6(4) . . ?
C18 N3 Re1 113.9(5) . . ?
C27 N4 C23 115.9(7) . . ?
C5 C1 C2 108.6(6) . . ?
C5 C1 Ru1 71.4(4) . . ?
C2 C1 Ru1 72.0(4) . . ?
C3 C2 C1 108.0(7) . . ?
C3 C2 Ru1 72.1(4) . . ?
C1 C2 Ru1 71.0(4) . . ?
C2 C3 C4 106.6(6) . . ?
C2 C3 Ru1 71.1(4) . . ?
C4 C3 Ru1 70.3(4) . . ?
C5 C4 C3 108.8(6) . . ?
C5 C4 Ru1 71.5(4) . . ?
C3 C4 Ru1 72.2(4) . . ?
C4 C5 C1 107.9(6) . . ?
C4 C5 Ru1 71.8(4) . . ?
C1 C5 Ru1 71.7(4) . . ?
C7 C6 Ru1 173.9(6) . . ?
C6 C7 C10 170.4(7) . . ?
N1 C8 C9 123.5(6) . . ?
C8 C9 C10 119.9(6) . . ?
C9 C10 C11 116.1(6) . . ?
C9 C10 C7 123.4(6) . . ?
C11 C10 C7 120.5(6) . . ?
C12 C11 C10 120.6(6) . . ?
N1 C12 C11 123.6(6) . . ?
N2 C13 C14 122.6(7) . . ?
C15 C14 C13 119.7(8) . . ?
C14 C15 C16 118.6(8) . . ?
C15 C16 C17 120.5(7) . . ?
N2 C17 C16 120.3(7) . . ?
N2 C17 C18 116.1(6) . . ?
C16 C17 C18 123.6(7) . . ?
N3 C18 C19 122.0(7) . . ?
N3 C18 C17 115.2(6) . . ?
C19 C18 C17 122.8(7) . . ?
C20 C19 C18 119.6(7) . . ?
C19 C20 C21 119.6(7) . . ?
C20 C21 C22 118.6(7) . . ?
N3 C22 C21 122.2(6) . . ?
N3 C22 C23 119.7(6) . . ?
C21 C22 C23 118.1(7) . . ?
N4 C23 C24 124.1(7) . . ?
N4 C23 C22 114.9(7) . . ?
C24 C23 C22 120.9(7) . . ?
C23 C24 C25 118.1(8) . . ?
C26 C25 C24 118.4(8) . . ?
C27 C26 C25 119.7(8) . . ?
N4 C27 C26 123.8(8) . . ?
O2 C28 Re1 177.2(6) . . ?
O1 C29 Re1 176.1(6) . . ?
O3 C30 Re1 176.8(6) . . ?
C32 C31 C35 106.8(6) . . ?
C32 C31 P1 121.6(5) . . ?
C35 C31 P1 131.5(5) . . ?
C32 C31 Fe1 69.1(4) . . ?
C35 C31 Fe1 70.6(4) . . ?
P1 C31 Fe1 128.0(3) . . ?
C33 C32 C31 107.8(6) . . ?
C33 C32 Fe1 69.4(4) . . ?
C31 C32 Fe1 69.5(4) . . ?
C34 C33 C32 108.8(6) . . ?
C34 C33 Fe1 71.1(4) . . ?
C32 C33 Fe1 69.6(4) . . ?
C33 C34 C35 108.6(6) . . ?
C33 C34 Fe1 68.8(4) . . ?
C35 C34 Fe1 70.2(4) . . ?
C34 C35 C31 108.0(6) . . ?
C34 C35 Fe1 69.6(4) . . ?
C31 C35 Fe1 68.2(4) . . ?
C37 C36 C40 107.7(6) . . ?
C37 C36 P2 126.2(5) . . ?
C40 C36 P2 126.0(5) . . ?
C37 C36 Fe1 70.8(4) . . ?
C40 C36 Fe1 68.4(3) . . ?
P2 C36 Fe1 129.7(3) . . ?
C38 C37 C36 108.6(6) . . ?
C38 C37 Fe1 69.9(4) . . ?
C36 C37 Fe1 68.6(4) . . ?
C37 C38 C39 107.6(6) . . ?
C37 C38 Fe1 69.9(4) . . ?
C39 C38 Fe1 68.9(4) . . ?
C40 C39 C38 107.9(6) . . ?
C40 C39 Fe1 68.2(4) . . ?
C38 C39 Fe1 70.1(4) . . ?
C39 C40 C36 108.1(6) . . ?
C39 C40 Fe1 70.9(4) . . ?
C36 C40 Fe1 70.2(4) . . ?
C6A C1A C2A 118.8(7) . . ?
C6A C1A P1 121.6(5) . . ?
C2A C1A P1 119.5(5) . . ?
C3A C2A C1A 121.3(7) . . ?
C2A C3A C4A 118.9(7) . . ?
C5A C4A C3A 120.8(7) . . ?
C4A C5A C6A 119.9(7) . . ?
C1A C6A C5A 120.3(7) . . ?
C6B C1B C2B 116.7(7) . . ?
C6B C1B P1 121.3(6) . . ?
C2B C1B P1 121.1(6) . . ?
C3B C2B C1B 122.8(8) . . ?
C2B C3B C4B 120.7(9) . . ?
C5B C4B C3B 118.5(8) . . ?
C4B C5B C6B 120.6(8) . . ?
C1B C6B C5B 120.7(8) . . ?
C2C C1C C6C 119.3(6) . . ?
C2C C1C P2 119.2(5) . . ?
C6C C1C P2 121.4(5) . . ?
C1C C2C C3C 121.1(7) . . ?
C4C C3C C2C 119.1(7) . . ?
C5C C4C C3C 120.0(7) . . ?
C4C C5C C6C 120.9(7) . . ?
C5C C6C C1C 119.5(7) . . ?
C6D C1D C2D 116.8(6) . . ?
C6D C1D P2 119.8(5) . . ?
C2D C1D P2 123.4(5) . . ?
C3D C2D C1D 121.5(7) . . ?
C4D C3D C2D 120.6(7) . . ?
C5D C4D C3D 119.2(7) . . ?
C4D C5D C6D 120.5(7) . . ?
C1D C6D C5D 121.3(7) . . ?
F5 P3 F2 90.0(4) . . ?
F5 P3 F1 88.6(3) . . ?
F2 P3 F1 92.3(3) . . ?
F5 P3 F4 92.0(4) . . ?
F2 P3 F4 177.6(3) . . ?
F1 P3 F4 89.0(3) . . ?
F5 P3 F6 179.7(3) . . ?
F2 P3 F6 89.8(3) . . ?
F1 P3 F6 91.6(3) . . ?
F4 P3 F6 88.3(3) . . ?
F5 P3 F3 91.2(3) . . ?
F2 P3 F3 87.7(3) . . ?
F1 P3 F3 179.8(3) . . ?
F4 P3 F3 90.9(3) . . ?
F6 P3 F3 88.6(3) . . ?
C1S O1S C4S 108.5(6) . . ?
O1S C1S C2S 105.1(7) . . ?
C3S C2S C1S 103.6(6) . . ?
C4S C3S C2S 106.0(7) . . ?
O1S C4S C3S 106.8(7) . . ?
C5S O2S C8S 116.5(10) . . ?
O2S C5S C6S 105.4(9) . . ?
C7S C6S C5S 104.8(9) . . ?
O2S C8S C7S 102.9(10) . . ?
C6S C7S C8S 109.3(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C29 1.890(8) . ?
Re1 C30 1.923(8) . ?
Re1 C28 1.927(7) . ?
Re1 N2 2.151(5) . ?
Re1 N1 2.202(5) . ?
Re1 N3 2.208(5) . ?
Ru1 C6 1.964(7) . ?
Ru1 C5 2.223(7) . ?
Ru1 C1 2.226(6) . ?
Ru1 C4 2.226(7) . ?
Ru1 C2 2.239(6) . ?
Ru1 C3 2.252(6) . ?
Ru1 P1 2.2805(17) . ?
Ru1 P2 2.2814(17) . ?
Fe1 C40 2.007(6) . ?
Fe1 C33 2.019(6) . ?
Fe1 C32 2.021(7) . ?
Fe1 C31 2.026(6) . ?
Fe1 C36 2.031(6) . ?
Fe1 C39 2.043(7) . ?
Fe1 C34 2.049(6) . ?
Fe1 C35 2.058(6) . ?
Fe1 C38 2.060(7) . ?
Fe1 C37 2.060(6) . ?
P1 C31 1.822(6) . ?
P1 C1B 1.833(6) . ?
P1 C1A 1.845(7) . ?
P2 C36 1.821(6) . ?
P2 C1D 1.839(6) . ?
P2 C1C 1.842(6) . ?
O1 C29 1.168(8) . ?
O2 C28 1.149(7) . ?
O3 C30 1.153(8) . ?
N1 C12 1.354(8) . ?
N1 C8 1.354(8) . ?
N2 C13 1.343(9) . ?
N2 C17 1.352(8) . ?
N3 C22 1.357(8) . ?
N3 C18 1.371(8) . ?
N4 C27 1.341(9) . ?
N4 C23 1.345(8) . ?
C1 C5 1.407(10) . ?
C1 C2 1.417(9) . ?
C2 C3 1.416(9) . ?
C3 C4 1.438(10) . ?
C4 C5 1.398(9) . ?
C6 C7 1.220(8) . ?
C7 C10 1.421(9) . ?
C8 C9 1.372(8) . ?
C9 C10 1.397(8) . ?
C10 C11 1.401(9) . ?
C11 C12 1.355(9) . ?
C13 C14 1.368(10) . ?
C14 C15 1.352(10) . ?
C15 C16 1.370(11) . ?
C16 C17 1.383(9) . ?
C17 C18 1.473(10) . ?
C18 C19 1.381(9) . ?
C19 C20 1.379(10) . ?
C20 C21 1.382(10) . ?
C21 C22 1.404(9) . ?
C22 C23 1.489(10) . ?
C23 C24 1.382(10) . ?
C24 C25 1.389(10) . ?
C25 C26 1.370(11) . ?
C26 C27 1.367(11) . ?
C31 C32 1.431(8) . ?
C31 C35 1.437(9) . ?
C32 C33 1.415(9) . ?
C33 C34 1.394(10) . ?
C34 C35 1.413(9) . ?
C36 C37 1.421(9) . ?
C36 C40 1.428(8) . ?
C37 C38 1.415(9) . ?
C38 C39 1.437(9) . ?
C39 C40 1.416(9) . ?
C1A C6A 1.376(9) . ?
C1A C2A 1.393(9) . ?
C2A C3A 1.368(10) . ?
C3A C4A 1.395(10) . ?
C4A C5A 1.357(10) . ?
C5A C6A 1.395(9) . ?
C1B C6B 1.387(9) . ?
C1B C2B 1.392(9) . ?
C2B C3B 1.347(10) . ?
C3B C4B 1.379(12) . ?
C4B C5B 1.378(12) . ?
C5B C6B 1.393(10) . ?
C1C C2C 1.378(9) . ?
C1C C6C 1.388(9) . ?
C2C C3C 1.394(9) . ?
C3C C4C 1.378(10) . ?
C4C C5C 1.377(10) . ?
C5C C6C 1.386(9) . ?
C1D C6D 1.387(9) . ?
C1D C2D 1.392(9) . ?
C2D C3D 1.390(9) . ?
C3D C4D 1.370(10) . ?
C4D C5D 1.366(10) . ?
C5D C6D 1.400(9) . ?
P3 F5 1.561(5) . ?
P3 F2 1.562(5) . ?
P3 F1 1.568(5) . ?
P3 F4 1.574(5) . ?
P3 F6 1.575(5) . ?
P3 F3 1.582(5) . ?
O1S C1S 1.441(9) . ?
O1S C4S 1.464(10) . ?
C1S C2S 1.565(10) . ?
C2S C3S 1.562(11) . ?
C3S C4S 1.515(11) . ?
O2S C5S 1.397(13) . ?
O2S C8S 1.462(14) . ?
C5S C6S 1.560(14) . ?
C6S C7S 1.512(14) . ?
C8S C7S 1.521(14) . ?
