#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179118 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/80/4308037.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_4308037
loop_
_publ_author_name
'Sonia Nieto'
'Julio Pérez'
'Lucía Riera'
'Víctor Riera'
'Daniel Miguel'
'James A. Golen'
'Arnold L. Rheingold'
_publ_contact_author
;
     JULIO PEREZ
     Departamento de Quimica Organica e Inorganica 
     IUQOEM - Facultad de Quimica
     Universidad de Oviedo-CSIC
     C/ Julian Claveria s/n
     33006 Oviedo  (ASTURIAS)
     SPAIN
;
_publ_contact_author_email       japm@uniovi.es
_publ_contact_author_fax         +34-85-103446
_publ_contact_author_phone       +34-85-102985
_publ_section_title
;
Pyrazole Complexes as Anion Receptors: Effects of Changing the Metal, the
Pyrazole Substitution Pattern, and the Number of Pyrazole Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3407
_journal_page_last               3418
_journal_paper_doi               10.1021/ic0700046
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C18 H24 Mn N6 O7 Re'
_chemical_formula_weight         677.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.224(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.887(6)
_cell_length_b                   15.524(6)
_cell_length_c                   23.611(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4975(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21836
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    5.417
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.532630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         5.434
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+83.1570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                5399
_reflns_number_total             7155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0700046si20070102_075057_05.cif
_cod_data_source_block           Compound_7a_(sn308am)
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.32476(4) 0.30562(3) 0.93150(2) 0.05648(19) Uani 1 1 d . . .
O11 O 0.2802(6) 0.4027(6) 0.9003(4) 0.067(2) Uani 1 1 d . . .
O12 O 0.4160(8) 0.2693(7) 0.8986(6) 0.095(4) Uani 1 1 d . . .
O13 O 0.3629(10) 0.3168(9) 1.0028(6) 0.111(4) Uani 1 1 d . . .
O14 O 0.2314(7) 0.2335(7) 0.9194(6) 0.091(4) Uani 1 1 d . . .
Mn1 Mn 0.02594(11) 0.56844(10) 0.82119(7) 0.0342(4) Uani 1 1 d . . .
C1 C -0.0161(9) 0.6393(8) 0.7600(6) 0.047(3) Uani 1 1 d . . .
O1 O -0.0486(8) 0.6853(6) 0.7239(4) 0.079(3) Uani 1 1 d . . .
C2 C -0.0206(9) 0.6457(7) 0.8652(5) 0.046(3) Uani 1 1 d . . .
O2 O -0.0571(7) 0.6937(6) 0.8910(4) 0.063(2) Uani 1 1 d . . .
C3 C -0.0951(10) 0.5227(8) 0.8049(5) 0.053(3) Uani 1 1 d . . .
O3 O -0.1749(7) 0.4978(8) 0.7941(5) 0.084(3) Uani 1 1 d . . .
N1 N 0.1683(6) 0.6224(5) 0.8419(4) 0.035(2) Uani 1 1 d . . .
N2 N 0.2499(7) 0.5769(6) 0.8692(4) 0.043(2) Uani 1 1 d . . .
H2 H 0.242(10) 0.532(8) 0.878(5) 0.052 Uiso 1 1 d . . .
N3 N 0.0768(6) 0.4763(6) 0.7685(4) 0.037(2) Uani 1 1 d . . .
N4 N 0.1521(7) 0.4217(7) 0.7882(4) 0.043(3) Uani 1 1 d . . .
H4 H 0.164(10) 0.414(9) 0.817(5) 0.052 Uiso 1 1 d . . .
N5 N 0.0676(6) 0.4870(5) 0.8927(3) 0.0310(19) Uani 1 1 d . . .
N6 N 0.1147(7) 0.5213(6) 0.9454(4) 0.040(2) Uani 1 1 d . . .
H6 H 0.131(9) 0.571(8) 0.947(5) 0.048 Uiso 1 1 d . . .
C11 C 0.2044(9) 0.7002(7) 0.8323(5) 0.044(3) Uani 1 1 d . . .
C12 C 0.3063(10) 0.7015(8) 0.8525(6) 0.058(3) Uani 1 1 d . . .
H12 H 0.3482 0.7476 0.8504 0.069 Uiso 1 1 calc R . .
C13 C 0.3324(9) 0.6233(8) 0.8757(6) 0.054(3) Uani 1 1 d . . .
C14 C 0.1429(11) 0.7733(8) 0.8040(6) 0.065(4) Uani 1 1 d . . .
H14A H 0.1259 0.7641 0.7628 0.098 Uiso 1 1 calc R . .
H14B H 0.1792 0.8261 0.8120 0.098 Uiso 1 1 calc R . .
H14C H 0.0838 0.7769 0.8188 0.098 Uiso 1 1 calc R . .
C15 C 0.4306(10) 0.5861(10) 0.9070(8) 0.088(5) Uani 1 1 d . . .
H15A H 0.4271 0.5243 0.9062 0.133 Uiso 1 1 calc R . .
H15B H 0.4450 0.6056 0.9465 0.133 Uiso 1 1 calc R . .
H15C H 0.4817 0.6049 0.8881 0.133 Uiso 1 1 calc R . .
C21 C 0.0441(9) 0.4542(7) 0.7121(5) 0.045(3) Uani 1 1 d . . .
C22 C 0.0995(9) 0.3860(8) 0.6983(5) 0.051(3) Uani 1 1 d . . .
H22 H 0.0923 0.3589 0.6626 0.061 Uiso 1 1 calc R . .
C23 C 0.1673(8) 0.3665(7) 0.7481(5) 0.044(3) Uani 1 1 d . . .
C24 C -0.0387(10) 0.4979(9) 0.6711(5) 0.064(4) Uani 1 1 d . . .
H24A H -0.0941 0.5038 0.6891 0.096 Uiso 1 1 calc R . .
H24B H -0.0573 0.4641 0.6364 0.096 Uiso 1 1 calc R . .
H24C H -0.0176 0.5539 0.6613 0.096 Uiso 1 1 calc R . .
C25 C 0.2446(10) 0.2985(9) 0.7623(6) 0.068(4) Uani 1 1 d . . .
H25A H 0.3081 0.3252 0.7739 0.102 Uiso 1 1 calc R . .
H25B H 0.2436 0.2633 0.7287 0.102 Uiso 1 1 calc R . .
H25C H 0.2318 0.2634 0.7933 0.102 Uiso 1 1 calc R . .
C31 C 0.0477(8) 0.4057(7) 0.9060(5) 0.038(3) Uani 1 1 d . . .
C32 C 0.0803(8) 0.3901(7) 0.9644(5) 0.044(3) Uani 1 1 d . . .
H32 H 0.0746 0.3388 0.9838 0.053 Uiso 1 1 calc R . .
C33 C 0.1225(9) 0.4647(8) 0.9882(5) 0.047(3) Uani 1 1 d . . .
C34 C -0.0032(11) 0.3431(8) 0.8612(6) 0.063(4) Uani 1 1 d . . .
H34A H -0.0289 0.3732 0.8257 0.094 Uiso 1 1 calc R . .
H34B H -0.0563 0.3159 0.8746 0.094 Uiso 1 1 calc R . .
H34C H 0.0429 0.3002 0.8546 0.094 Uiso 1 1 calc R . .
C35 C 0.1724(11) 0.4883(9) 1.0488(5) 0.068(4) Uani 1 1 d . . .
H35A H 0.2411 0.4742 1.0550 0.103 Uiso 1 1 calc R . .
H35B H 0.1429 0.4569 1.0758 0.103 Uiso 1 1 calc R . .
H35C H 0.1651 0.5490 1.0546 0.103 Uiso 1 1 calc R . .
Re51 Re 0.15458(4) 0.79427(3) 0.99777(2) 0.04947(18) Uani 1 1 d . . .
O61 O 0.2593(6) 0.8480(6) 1.0336(4) 0.065(2) Uani 1 1 d . . .
O62 O 0.1815(8) 0.6899(6) 0.9850(5) 0.088(3) Uani 1 1 d . . .
O63 O 0.1083(11) 0.8434(8) 0.9352(5) 0.115(5) Uani 1 1 d . . .
O64 O 0.0694(9) 0.7968(9) 1.0395(6) 0.116(5) Uani 1 1 d . . .
Mn51 Mn 0.52820(12) 0.02784(10) 0.82287(7) 0.0361(4) Uani 1 1 d . . .
C51 C 0.4387(9) 0.0937(8) 0.7772(5) 0.050(3) Uani 1 1 d . . .
O51 O 0.3796(8) 0.1309(7) 0.7438(5) 0.083(3) Uani 1 1 d . . .
C52 C 0.4392(9) -0.0585(8) 0.8054(5) 0.047(3) Uani 1 1 d . . .
O52 O 0.3795(7) -0.1083(6) 0.7897(4) 0.071(3) Uani 1 1 d . . .
C53 C 0.5753(9) -0.0027(8) 0.7606(5) 0.050(3) Uani 1 1 d . . .
O53 O 0.5966(9) -0.0251(8) 0.7185(4) 0.091(4) Uani 1 1 d . . .
N51 N 0.4793(6) 0.0632(5) 0.8973(4) 0.036(2) Uani 1 1 d . . .
N52 N 0.5423(7) 0.0946(6) 0.9449(4) 0.038(2) Uani 1 1 d . . .
H52 H 0.600(9) 0.111(7) 0.947(5) 0.046 Uiso 1 1 d . . .
N53 N 0.6386(6) -0.0497(5) 0.8738(4) 0.038(2) Uani 1 1 d . . .
N54 N 0.7174(7) -0.0150(6) 0.9127(4) 0.044(2) Uani 1 1 d . . .
H54 H 0.725(9) 0.037(8) 0.916(5) 0.053 Uiso 1 1 d . . .
N55 N 0.6193(6) 0.1369(5) 0.8386(4) 0.035(2) Uani 1 1 d . . .
N56 N 0.5797(7) 0.2127(6) 0.8526(4) 0.037(2) Uani 1 1 d . . .
H56 H 0.530(9) 0.212(7) 0.865(5) 0.045 Uiso 1 1 d . . .
C61 C 0.3913(8) 0.0609(7) 0.9126(5) 0.043(3) Uani 1 1 d . . .
C62 C 0.4024(8) 0.0904(8) 0.9695(5) 0.046(3) Uani 1 1 d . . .
H62 H 0.3531 0.0940 0.9906 0.055 Uiso 1 1 calc R . .
C63 C 0.4969(9) 0.1124(7) 0.9881(4) 0.041(3) Uani 1 1 d . . .
C64 C 0.2975(9) 0.0345(10) 0.8733(6) 0.068(4) Uani 1 1 d . . .
H64A H 0.2920 -0.0271 0.8732 0.101 Uiso 1 1 calc R . .
H64B H 0.2970 0.0542 0.8347 0.101 Uiso 1 1 calc R . .
H64C H 0.2429 0.0594 0.8865 0.101 Uiso 1 1 calc R . .
C65 C 0.5516(11) 0.1539(9) 1.0426(5) 0.064(4) Uani 1 1 d . . .
H65A H 0.5361 0.1249 1.0755 0.097 Uiso 1 1 calc R . .
H65B H 0.5327 0.2134 1.0431 0.097 Uiso 1 1 calc R . .
H65C H 0.6212 0.1502 1.0443 0.097 Uiso 1 1 calc R . .
C71 C 0.6576(10) -0.1344(7) 0.8772(5) 0.046(3) Uani 1 1 d . . .
C72 C 0.7438(10) -0.1510(9) 0.9169(6) 0.060(4) Uani 1 1 d . . .
H72 H 0.7710 -0.2050 0.9272 0.072 Uiso 1 1 calc R . .
C73 C 0.7813(9) -0.0744(8) 0.9379(5) 0.051(3) Uani 1 1 d . . .
C74 C 0.5916(11) -0.2003(7) 0.8424(6) 0.064(4) Uani 1 1 d . . .
H74A H 0.5837 -0.1875 0.8019 0.096 Uiso 1 1 calc R . .
H74B H 0.5285 -0.1992 0.8528 0.096 Uiso 1 1 calc R . .
H74C H 0.6204 -0.2564 0.8502 0.096 Uiso 1 1 calc R . .
C75 C 0.8732(10) -0.0526(11) 0.9822(7) 0.084(5) Uani 1 1 d . . .
H75A H 0.8554 -0.0236 1.0144 0.125 Uiso 1 1 calc R . .
H75B H 0.9145 -0.0157 0.9650 0.125 Uiso 1 1 calc R . .
H75C H 0.9082 -0.1046 0.9955 0.125 Uiso 1 1 calc R . .
C81 C 0.7031(8) 0.1601(8) 0.8237(5) 0.046(3) Uani 1 1 d . . .
C82 C 0.7172(9) 0.2485(8) 0.8304(5) 0.053(3) Uani 1 1 d . . .
H82 H 0.7704 0.2801 0.8235 0.064 Uiso 1 1 calc R . .
C83 C 0.6379(9) 0.2797(8) 0.8491(5) 0.050(3) Uani 1 1 d . . .
C84 C 0.7722(10) 0.0974(9) 0.8049(7) 0.068(4) Uani 1 1 d . . .
H84A H 0.7617 0.0975 0.7634 0.102 Uiso 1 1 calc R . .
H84B H 0.7601 0.0407 0.8181 0.102 Uiso 1 1 calc R . .
H84C H 0.8389 0.1138 0.8212 0.102 Uiso 1 1 calc R . .
C85 C 0.6122(11) 0.3675(8) 0.8663(7) 0.073(4) Uani 1 1 d . . .
H85A H 0.6410 0.3768 0.9065 0.109 Uiso 1 1 calc R . .
H85B H 0.5419 0.3728 0.8602 0.109 Uiso 1 1 calc R . .
H85C H 0.6371 0.4096 0.8432 0.109 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O13 Re1 O14 108.0(7) . . ?
O13 Re1 O12 112.7(6) . . ?
O14 Re1 O12 108.6(6) . . ?
O13 Re1 O11 110.4(6) . . ?
O14 Re1 O11 108.2(5) . . ?
O12 Re1 O11 108.9(4) . . ?
C3 Mn1 C2 87.3(6) . . ?
C3 Mn1 C1 86.5(6) . . ?
C2 Mn1 C1 87.8(5) . . ?
C3 Mn1 N5 91.2(5) . . ?
C2 Mn1 N5 90.5(4) . . ?
C1 Mn1 N5 177.2(4) . . ?
C3 Mn1 N1 179.0(5) . . ?
C2 Mn1 N1 92.0(5) . . ?
C1 Mn1 N1 94.1(5) . . ?
N5 Mn1 N1 88.1(3) . . ?
C3 Mn1 N3 91.2(5) . . ?
C2 Mn1 N3 178.5(5) . . ?
C1 Mn1 N3 91.9(4) . . ?
N5 Mn1 N3 89.8(3) . . ?
N1 Mn1 N3 89.5(3) . . ?
O1 C1 Mn1 174.3(11) . . ?
O2 C2 Mn1 174.9(11) . . ?
O3 C3 Mn1 176.3(12) . . ?
C11 N1 N2 103.9(9) . . ?
C11 N1 Mn1 133.0(8) . . ?
N2 N1 Mn1 123.1(6) . . ?
C13 N2 N1 112.4(9) . . ?
N4 N3 C21 104.7(9) . . ?
N4 N3 Mn1 123.6(7) . . ?
C21 N3 Mn1 131.7(8) . . ?
C23 N4 N3 112.8(10) . . ?
C31 N5 N6 103.4(8) . . ?
C31 N5 Mn1 136.2(7) . . ?
N6 N5 Mn1 119.4(6) . . ?
C33 N6 N5 112.2(9) . . ?
N1 C11 C12 110.0(10) . . ?
N1 C11 C14 124.1(11) . . ?
C12 C11 C14 125.8(11) . . ?
C13 C12 C11 107.0(11) . . ?
N2 C13 C12 106.7(11) . . ?
N2 C13 C15 120.8(12) . . ?
C12 C13 C15 132.5(12) . . ?
N3 C21 C22 109.6(11) . . ?
N3 C21 C24 124.8(11) . . ?
C22 C21 C24 125.6(11) . . ?
C23 C22 C21 106.4(11) . . ?
N4 C23 C22 106.5(10) . . ?
N4 C23 C25 120.8(11) . . ?
C22 C23 C25 132.7(11) . . ?
N5 C31 C32 111.0(9) . . ?
N5 C31 C34 122.3(10) . . ?
C32 C31 C34 126.7(10) . . ?
C33 C32 C31 106.5(10) . . ?
N6 C33 C32 106.8(10) . . ?
N6 C33 C35 120.9(11) . . ?
C32 C33 C35 132.3(12) . . ?
O63 Re51 O64 108.7(7) . . ?
O63 Re51 O62 109.7(6) . . ?
O64 Re51 O62 109.4(6) . . ?
O63 Re51 O61 109.8(6) . . ?
O64 Re51 O61 108.8(6) . . ?
O62 Re51 O61 110.5(5) . . ?
C51 Mn51 C53 89.1(6) . . ?
C51 Mn51 C52 86.1(5) . . ?
C53 Mn51 C52 88.1(5) . . ?
C51 Mn51 N51 92.8(5) . . ?
C53 Mn51 N51 177.7(5) . . ?
C52 Mn51 N51 93.4(4) . . ?
C51 Mn51 N55 87.8(4) . . ?
C53 Mn51 N55 92.7(5) . . ?
C52 Mn51 N55 173.8(4) . . ?
N51 Mn51 N55 86.0(3) . . ?
C51 Mn51 N53 177.1(5) . . ?
C53 Mn51 N53 88.2(5) . . ?
C52 Mn51 N53 95.0(4) . . ?
N51 Mn51 N53 89.8(3) . . ?
N55 Mn51 N53 91.2(3) . . ?
O51 C51 Mn51 174.0(12) . . ?
O52 C52 Mn51 173.4(11) . . ?
O53 C53 Mn51 173.5(12) . . ?
C61 N51 N52 104.5(8) . . ?
C61 N51 Mn51 134.0(8) . . ?
N52 N51 Mn51 121.5(6) . . ?
C63 N52 N51 112.2(9) . . ?
C71 N53 N54 102.9(9) . . ?
C71 N53 Mn51 134.7(8) . . ?
N54 N53 Mn51 122.3(6) . . ?
C73 N54 N53 112.9(10) . . ?
C81 N55 N56 104.5(8) . . ?
C81 N55 Mn51 134.1(8) . . ?
N56 N55 Mn51 118.6(6) . . ?
C83 N56 N55 112.1(9) . . ?
N51 C61 C62 109.2(10) . . ?
N51 C61 C64 124.4(11) . . ?
C62 C61 C64 126.4(10) . . ?
C63 C62 C61 107.4(10) . . ?
N52 C63 C62 106.7(10) . . ?
N52 C63 C65 120.7(11) . . ?
C62 C63 C65 132.6(10) . . ?
N53 C71 C72 110.9(11) . . ?
N53 C71 C74 123.2(12) . . ?
C72 C71 C74 125.9(11) . . ?
C73 C72 C71 107.3(11) . . ?
N54 C73 C72 106.0(11) . . ?
N54 C73 C75 122.8(12) . . ?
C72 C73 C75 131.1(12) . . ?
N55 C81 C82 110.2(10) . . ?
N55 C81 C84 123.5(11) . . ?
C82 C81 C84 126.3(11) . . ?
C83 C82 C81 106.5(10) . . ?
N56 C83 C82 106.6(11) . . ?
N56 C83 C85 121.1(11) . . ?
C82 C83 C85 132.3(12) . . ?
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 O13 1.664(13) . ?
Re1 O14 1.691(10) . ?
Re1 O12 1.716(10) . ?
Re1 O11 1.734(9) . ?
Mn1 C3 1.790(14) . ?
Mn1 C2 1.795(12) . ?
Mn1 C1 1.811(13) . ?
Mn1 N5 2.090(8) . ?
Mn1 N1 2.107(9) . ?
Mn1 N3 2.113(8) . ?
C1 O1 1.131(14) . ?
C2 O2 1.146(13) . ?
C3 O3 1.150(15) . ?
N1 C11 1.345(13) . ?
N1 N2 1.374(13) . ?
N2 C13 1.334(15) . ?
N3 N4 1.349(13) . ?
N3 C21 1.358(14) . ?
N4 C23 1.328(14) . ?
N5 C31 1.343(13) . ?
N5 N6 1.385(12) . ?
N6 C33 1.326(15) . ?
C11 C12 1.395(17) . ?
C11 C14 1.491(17) . ?
C12 C13 1.350(17) . ?
C13 C15 1.521(19) . ?
C21 C22 1.387(17) . ?
C21 C24 1.500(17) . ?
C22 C23 1.374(17) . ?
C23 C25 1.492(17) . ?
C31 C32 1.380(15) . ?
C31 C34 1.499(16) . ?
C32 C33 1.365(16) . ?
C33 C35 1.497(16) . ?
Re51 O63 1.665(11) . ?
Re51 O64 1.693(11) . ?
Re51 O62 1.703(10) . ?
Re51 O61 1.733(8) . ?
Mn51 C51 1.784(13) . ?
Mn51 C53 1.796(13) . ?
Mn51 C52 1.810(14) . ?
Mn51 N51 2.088(8) . ?
Mn51 N55 2.100(8) . ?
Mn51 N53 2.112(9) . ?
C51 O51 1.164(14) . ?
C52 O52 1.137(14) . ?
C53 O53 1.148(14) . ?
N51 C61 1.345(13) . ?
N51 N52 1.360(12) . ?
N52 C63 1.335(13) . ?
N53 C71 1.341(14) . ?
N53 N54 1.380(13) . ?
N54 C73 1.330(15) . ?
N55 C81 1.334(13) . ?
N55 N56 1.368(12) . ?
N56 C83 1.330(14) . ?
C61 C62 1.397(16) . ?
C61 C64 1.489(16) . ?
C62 C63 1.337(16) . ?
C63 C65 1.496(17) . ?
C71 C72 1.380(18) . ?
C71 C74 1.497(18) . ?
C72 C73 1.350(18) . ?
C73 C75 1.507(18) . ?
C81 C82 1.391(17) . ?
C81 C84 1.498(17) . ?
C82 C83 1.359(17) . ?
C83 C85 1.487(17) . ?
