#------------------------------------------------------------------------------
#$Date: 2019-12-12 12:16:47 +0200 (Thu, 12 Dec 2019) $
#$Revision: 245012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556524.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_1556524
loop_
_publ_author_name
'Sukhikh, T.S.'
'Vostrikova, K.E.'
_publ_section_title
;
 Assembly of Mn(III) Schiff Base Complexes with Heptacyanorhenate (IV)
;
_journal_name_full               Inorganics
_journal_page_first              59
_journal_paper_doi               10.3390/inorganics5030059
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety
'C7 N7 Re, 2(C18 H22 Mn N2 O6), C24 H20 P, 6(O)'
_chemical_formula_sum            'C67 H64 Mn2 N11 O18 P Re'
_chemical_formula_weight         1638.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                84.638(3)
_cell_angle_beta                 82.694(4)
_cell_angle_gamma                65.057(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2002(9)
_cell_length_b                   15.7993(9)
_cell_length_c                   18.0470(11)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.62
_cell_volume                     3637.9(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.881
_diffrn_reflns_theta_min         1.589
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1654
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.182
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         18851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+7.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16297
_reflns_number_total             18851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cd3_kv883.cif
_cod_data_source_block           kv883
_cod_database_code               1556524
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O23(H23A,H23B), O24(H24A,H24B), O13(H13A,H13B), O14(H14A,H14B)
2.b Secondary CH2 refined with riding coordinates:
 C217(H21A,H21B), C218(H21C,H21D), C117(H11A,H11B), C118(H11C,H11D)
2.c Aromatic/amide H refined with riding coordinates:
 C212(H212), C213(H213), C214(H214), C216(H216), C219(H219), C223(H223),
 C224(H224), C225(H225), C112(H112), C113(H113), C114(H114), C116(H116),
 C119(H119), C123(H123), C124(H124), C125(H125), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C72(H72), C73(H73), C74(H74),
 C75(H75), C76(H76)
2.d Idealised Me refined as rotating group:
 C226(H22A,H22B,H22C), C227(H22D,H22E,H22F), C126(H12A,H12B,H12C), C127(H12D,
 H12E,H12F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.70712(2) 0.47239(2) 0.71721(2) 0.02297(4) Uani 1 1 d . . . . .
N31 N 0.8049(3) 0.3267(2) 0.5837(2) 0.0396(8) Uani 1 1 d . . . . .
N32 N 0.9158(3) 0.5098(3) 0.6724(2) 0.0391(8) Uani 1 1 d . . . . .
N33 N 0.8793(3) 0.3542(3) 0.8339(2) 0.0470(9) Uani 1 1 d . . . . .
N34 N 0.6253(4) 0.3314(3) 0.8187(3) 0.0559(11) Uani 1 1 d . . . . .
N35 N 0.6053(3) 0.6365(3) 0.8373(2) 0.0426(9) Uani 1 1 d . . . . .
N36 N 0.4743(3) 0.5165(2) 0.6748(2) 0.0372(8) Uani 1 1 d . . . . .
N37 N 0.6537(3) 0.6332(2) 0.5834(2) 0.0389(8) Uani 1 1 d . . . . .
C31 C 0.7705(3) 0.3752(2) 0.6329(2) 0.0269(8) Uani 1 1 d . . . . .
C32 C 0.8405(3) 0.5000(2) 0.6889(2) 0.0279(8) Uani 1 1 d . . . . .
C33 C 0.8191(3) 0.3948(3) 0.7918(2) 0.0316(8) Uani 1 1 d . . . . .
C34 C 0.6521(3) 0.3823(3) 0.7834(2) 0.0343(9) Uani 1 1 d . . . . .
C35 C 0.6408(3) 0.5781(3) 0.7949(2) 0.0268(7) Uani 1 1 d . . . . .
C36 C 0.5563(3) 0.5010(2) 0.6899(2) 0.0267(7) Uani 1 1 d . . . . .
C37 C 0.6721(3) 0.5768(2) 0.6309(2) 0.0267(7) Uani 1 1 d . . . . .
Mn2 Mn 1.39477(4) -0.14839(3) 0.49227(3) 0.02164(11) Uani 1 1 d . . . . .
O21 O 1.3925(2) -0.05667(17) 0.41754(14) 0.0257(5) Uani 1 1 d . . . . .
O22 O 1.3658(2) -0.06772(16) 0.57029(13) 0.0241(5) Uani 1 1 d . . . . .
O23 O 1.21731(19) -0.10856(16) 0.48870(14) 0.0252(5) Uani 1 1 d . . . . .
H23A H 1.1977 -0.0787 0.4473 0.038 Uiso 1 1 d GR . . . .
H23B H 1.1820 -0.0737 0.5251 0.038 Uiso 1 1 d GR . . . .
O24 O 1.5709(2) -0.20463(18) 0.49460(16) 0.0318(6) Uani 1 1 d . . . . .
H24A H 1.5906 -0.2459 0.5311 0.048 Uiso 1 1 d GR . . . .
H24B H 1.5881 -0.1595 0.5013 0.048 Uiso 1 1 d GR . . . .
O25 O 1.3710(2) 0.09563(19) 0.34103(15) 0.0336(6) Uani 1 1 d . . . . .
O26 O 1.3403(2) 0.06772(18) 0.65180(15) 0.0314(6) Uani 1 1 d . . . . .
N21 N 1.4269(2) -0.2436(2) 0.41746(18) 0.0282(7) Uani 1 1 d . . . . .
N22 N 1.3912(2) -0.24962(19) 0.56388(18) 0.0252(6) Uani 1 1 d . . . . .
C210 C 1.3693(3) -0.0877(2) 0.6431(2) 0.0217(7) Uani 1 1 d . . . . .
C211 C 1.3545(3) -0.0151(2) 0.6898(2) 0.0243(7) Uani 1 1 d . . . . .
C212 C 1.3538(3) -0.0296(3) 0.7662(2) 0.0322(8) Uani 1 1 d . . . . .
H212 H 1.3430 0.0203 0.7965 0.039 Uiso 1 1 calc R . . . .
C213 C 1.3687(3) -0.1171(3) 0.7994(2) 0.0370(9) Uani 1 1 d . . . . .
H213 H 1.3687 -0.1269 0.8521 0.044 Uiso 1 1 calc R . . . .
C214 C 1.3833(3) -0.1887(3) 0.7557(2) 0.0335(9) Uani 1 1 d . . . . .
H214 H 1.3932 -0.2482 0.7785 0.040 Uiso 1 1 calc R . . . .
C215 C 1.3838(3) -0.1756(2) 0.6773(2) 0.0248(7) Uani 1 1 d . . . . .
C216 C 1.3909(3) -0.2503(2) 0.6355(2) 0.0219(7) Uani 1 1 d . . . . .
H216 H 1.3960 -0.3061 0.6629 0.026 Uiso 1 1 calc R . . . .
C217 C 1.3841(4) -0.3263(3) 0.5267(2) 0.0350(9) Uani 1 1 d . . . . .
H21A H 1.3105 -0.3104 0.5193 0.042 Uiso 1 1 calc R . . . .
H21B H 1.4105 -0.3848 0.5580 0.042 Uiso 1 1 calc R . . . .
C218 C 1.4489(3) -0.3388(3) 0.4523(2) 0.0367(9) Uani 1 1 d . . . . .
H21C H 1.5240 -0.3727 0.4594 0.044 Uiso 1 1 calc R . . . .
H21D H 1.4302 -0.3753 0.4198 0.044 Uiso 1 1 calc R . . . .
C219 C 1.4350(3) -0.2299(3) 0.3462(2) 0.0303(8) Uani 1 1 d . . . . .
H219 H 1.4493 -0.2815 0.3168 0.036 Uiso 1 1 calc R . . . .
C220 C 1.4245(3) -0.1441(3) 0.3069(2) 0.0297(8) Uani 1 1 d . . . . .
C221 C 1.4034(3) -0.0621(3) 0.3441(2) 0.0252(7) Uani 1 1 d . . . . .
C222 C 1.3930(3) 0.0201(3) 0.3005(2) 0.0281(8) Uani 1 1 d . . . . .
C223 C 1.4049(3) 0.0194(3) 0.2235(2) 0.0377(9) Uani 1 1 d . . . . .
H223 H 1.3983 0.0747 0.1946 0.045 Uiso 1 1 calc R . . . .
C224 C 1.4266(4) -0.0630(4) 0.1875(2) 0.0468(12) Uani 1 1 d . . . . .
H224 H 1.4352 -0.0629 0.1345 0.056 Uiso 1 1 calc R . . . .
C225 C 1.4353(4) -0.1420(3) 0.2274(2) 0.0407(10) Uani 1 1 d . . . . .
H225 H 1.4487 -0.1967 0.2022 0.049 Uiso 1 1 calc R . . . .
C226 C 1.3215(3) 0.1457(3) 0.6944(2) 0.0352(9) Uani 1 1 d . . . . .
H22A H 1.3114 0.2006 0.6607 0.053 Uiso 1 1 calc GR . . . .
H22B H 1.3814 0.1317 0.7225 0.053 Uiso 1 1 calc GR . . . .
H22C H 1.2587 0.1586 0.7293 0.053 Uiso 1 1 calc GR . . . .
C227 C 1.3636(3) 0.1803(3) 0.3002(2) 0.0363(9) Uani 1 1 d . . . . .
H22D H 1.3099 0.1986 0.2654 0.055 Uiso 1 1 calc GR . . . .
H22E H 1.4309 0.1701 0.2721 0.055 Uiso 1 1 calc GR . . . .
H22F H 1.3448 0.2300 0.3353 0.055 Uiso 1 1 calc GR . . . .
Mn1 Mn 1.10995(4) 0.15134(3) 0.49877(3) 0.02127(11) Uani 1 1 d . . . . .
O11 O 1.1166(2) 0.05615(16) 0.57170(14) 0.0251(5) Uani 1 1 d . . . . .
O12 O 1.14172(19) 0.07329(15) 0.41882(13) 0.0230(5) Uani 1 1 d . . . . .
O13 O 1.28932(19) 0.11262(16) 0.49927(14) 0.0251(5) Uani 1 1 d . . . . .
H13A H 1.3226 0.0855 0.4590 0.038 Uiso 1 1 d GR . . . .
H13B H 1.3128 0.0753 0.5370 0.038 Uiso 1 1 d GR . . . .
O14 O 0.9380(2) 0.19627(18) 0.48631(16) 0.0311(6) Uani 1 1 d . . . . .
H14A H 0.8997 0.2331 0.5214 0.047 Uiso 1 1 d GR . . . .
H14B H 0.9240 0.1476 0.4895 0.047 Uiso 1 1 d GR . . . .
O15 O 1.1636(2) -0.05844(17) 0.33503(14) 0.0288(6) Uani 1 1 d . . . . .
O16 O 1.1356(2) -0.09749(17) 0.64638(15) 0.0306(6) Uani 1 1 d . . . . .
N11 N 1.0706(2) 0.2454(2) 0.57528(18) 0.0266(6) Uani 1 1 d . . . . .
N12 N 1.1077(2) 0.25703(19) 0.43029(17) 0.0247(6) Uani 1 1 d . . . . .
C110 C 1.0991(3) 0.0609(2) 0.6452(2) 0.0224(7) Uani 1 1 d . . . . .
C111 C 1.1099(3) -0.0220(2) 0.6882(2) 0.0249(7) Uani 1 1 d . . . . .
C112 C 1.0956(3) -0.0222(3) 0.7649(2) 0.0322(8) Uani 1 1 d . . . . .
H112 H 1.1052 -0.0787 0.7929 0.039 Uiso 1 1 calc R . . . .
C113 C 1.0672(4) 0.0600(3) 0.8025(2) 0.0374(9) Uani 1 1 d . . . . .
H113 H 1.0576 0.0588 0.8556 0.045 Uiso 1 1 calc R . . . .
C114 C 1.0533(3) 0.1414(3) 0.7632(2) 0.0336(9) Uani 1 1 d . . . . .
H114 H 1.0321 0.1973 0.7889 0.040 Uiso 1 1 calc R . . . .
C115 C 1.0703(3) 0.1434(3) 0.6838(2) 0.0248(7) Uani 1 1 d . . . . .
C116 C 1.0559(3) 0.2308(2) 0.6463(2) 0.0268(7) Uani 1 1 d . . . . .
H116 H 1.0332 0.2833 0.6765 0.032 Uiso 1 1 calc R . . . .
C117 C 1.0463(4) 0.3408(3) 0.5428(2) 0.0375(10) Uani 1 1 d . . . . .
H11A H 1.0623 0.3774 0.5771 0.045 Uiso 1 1 calc R . . . .
H11B H 0.9713 0.3730 0.5352 0.045 Uiso 1 1 calc R . . . .
C118 C 1.1110(4) 0.3334(3) 0.4697(2) 0.0358(9) Uani 1 1 d . . . . .
H11C H 1.0826 0.3929 0.4398 0.043 Uiso 1 1 calc R . . . .
H11D H 1.1838 0.3194 0.4780 0.043 Uiso 1 1 calc R . . . .
C119 C 1.1055(3) 0.2617(2) 0.3593(2) 0.0268(8) Uani 1 1 d . . . . .
H119 H 1.0989 0.3188 0.3334 0.032 Uiso 1 1 calc R . . . .
C120 C 1.1121(3) 0.1874(2) 0.3155(2) 0.0242(7) Uani 1 1 d . . . . .
C121 C 1.1319(3) 0.0968(2) 0.34765(19) 0.0206(7) Uani 1 1 d . . . . .
C122 C 1.1434(3) 0.0264(2) 0.2992(2) 0.0238(7) Uani 1 1 d . . . . .
C123 C 1.1351(3) 0.0453(3) 0.2238(2) 0.0330(8) Uani 1 1 d . . . . .
H123 H 1.1432 -0.0028 0.1924 0.040 Uiso 1 1 calc R . . . .
C124 C 1.1148(4) 0.1357(3) 0.1933(2) 0.0386(10) Uani 1 1 d . . . . .
H124 H 1.1079 0.1490 0.1413 0.046 Uiso 1 1 calc R . . . .
C125 C 1.1048(3) 0.2048(3) 0.2383(2) 0.0329(8) Uani 1 1 d . . . . .
H125 H 1.0927 0.2653 0.2169 0.039 Uiso 1 1 calc R . . . .
C126 C 1.1410(3) -0.1822(3) 0.6859(2) 0.0332(9) Uani 1 1 d . . . . .
H12A H 1.1645 -0.2323 0.6507 0.050 Uiso 1 1 calc GR . . . .
H12B H 1.0717 -0.1727 0.7103 0.050 Uiso 1 1 calc GR . . . .
H12C H 1.1903 -0.1994 0.7239 0.050 Uiso 1 1 calc GR . . . .
C127 C 1.1801(3) -0.1340(3) 0.2897(2) 0.0335(9) Uani 1 1 d . . . . .
H12D H 1.2391 -0.1431 0.2519 0.050 Uiso 1 1 calc GR . . . .
H12E H 1.1172 -0.1195 0.2648 0.050 Uiso 1 1 calc GR . . . .
H12F H 1.1951 -0.1913 0.3212 0.050 Uiso 1 1 calc GR . . . .
P1 P 0.82067(8) 0.52674(7) 0.15858(5) 0.02571(19) Uani 1 1 d . . . . .
C41 C 0.9542(3) 0.4532(3) 0.1304(2) 0.0284(8) Uani 1 1 d . . . . .
C42 C 0.9824(4) 0.3829(3) 0.0798(2) 0.0437(11) Uani 1 1 d . . . . .
H42 H 0.9302 0.3725 0.0590 0.052 Uiso 1 1 calc R . . . .
C43 C 1.0871(5) 0.3284(4) 0.0601(3) 0.0579(15) Uani 1 1 d . . . . .
H43 H 1.1061 0.2801 0.0261 0.070 Uiso 1 1 calc R . . . .
C44 C 1.1618(4) 0.3426(4) 0.0882(3) 0.0571(15) Uani 1 1 d . . . . .
H44 H 1.2327 0.3061 0.0717 0.068 Uiso 1 1 calc R . . . .
C45 C 1.1394(5) 0.4068(5) 0.1388(4) 0.0720(18) Uani 1 1 d . . . . .
H45 H 1.1938 0.4135 0.1597 0.086 Uiso 1 1 calc R . . . .
C46 C 1.0331(4) 0.4648(3) 0.1610(3) 0.0434(11) Uani 1 1 d . . . . .
H46 H 1.0161 0.5111 0.1964 0.052 Uiso 1 1 calc R . . . .
C51 C 0.8012(3) 0.5193(3) 0.2592(2) 0.0273(7) Uani 1 1 d . . . . .
C52 C 0.8458(3) 0.4318(3) 0.2965(2) 0.0338(9) Uani 1 1 d . . . . .
H52 H 0.8858 0.3775 0.2690 0.041 Uiso 1 1 calc R . . . .
C53 C 0.8314(4) 0.4250(3) 0.3738(2) 0.0413(10) Uani 1 1 d . . . . .
H53 H 0.8608 0.3657 0.3993 0.050 Uiso 1 1 calc R . . . .
C54 C 0.7746(4) 0.5042(3) 0.4139(2) 0.0429(11) Uani 1 1 d . . . . .
H54 H 0.7657 0.4991 0.4669 0.051 Uiso 1 1 calc R . . . .
C55 C 0.7304(4) 0.5909(3) 0.3771(3) 0.0466(11) Uani 1 1 d . . . . .
H55 H 0.6913 0.6451 0.4050 0.056 Uiso 1 1 calc R . . . .
C56 C 0.7433(4) 0.5985(3) 0.2997(2) 0.0395(10) Uani 1 1 d . . . . .
H56 H 0.7125 0.6577 0.2743 0.047 Uiso 1 1 calc R . . . .
C61 C 0.7901(3) 0.6469(3) 0.1294(2) 0.0330(9) Uani 1 1 d . . . . .
C62 C 0.8601(4) 0.6860(3) 0.1326(3) 0.0450(11) Uani 1 1 d . . . . .
H62 H 0.9264 0.6489 0.1499 0.054 Uiso 1 1 calc R . . . .
C63 C 0.8341(5) 0.7790(4) 0.1108(3) 0.0567(15) Uani 1 1 d . . . . .
H63 H 0.8829 0.8054 0.1121 0.068 Uiso 1 1 calc R . . . .
C64 C 0.7372(5) 0.8329(3) 0.0873(3) 0.0605(16) Uani 1 1 d . . . . .
H64 H 0.7186 0.8970 0.0734 0.073 Uiso 1 1 calc R . . . .
C65 C 0.6667(5) 0.7946(4) 0.0838(3) 0.0658(16) Uani 1 1 d . . . . .
H65 H 0.6003 0.8320 0.0668 0.079 Uiso 1 1 calc R . . . .
C66 C 0.6931(4) 0.7012(3) 0.1052(3) 0.0520(12) Uani 1 1 d . . . . .
H66 H 0.6446 0.6748 0.1032 0.062 Uiso 1 1 calc R . . . .
C71 C 0.7369(3) 0.4902(3) 0.1172(2) 0.0337(9) Uani 1 1 d . . . . .
C72 C 0.7391(4) 0.4935(3) 0.0397(3) 0.0445(11) Uani 1 1 d . . . . .
H72 H 0.7843 0.5158 0.0094 0.053 Uiso 1 1 calc R . . . .
C73 C 0.6760(4) 0.4645(4) 0.0066(3) 0.0553(13) Uani 1 1 d . . . . .
H73 H 0.6778 0.4663 -0.0463 0.066 Uiso 1 1 calc R . . . .
C74 C 0.6100(4) 0.4326(4) 0.0517(3) 0.0566(14) Uani 1 1 d . . . . .
H74 H 0.5666 0.4121 0.0294 0.068 Uiso 1 1 calc R . . . .
C75 C 0.6064(4) 0.4304(4) 0.1290(3) 0.0510(13) Uani 1 1 d . . . . .
H75 H 0.5610 0.4083 0.1593 0.061 Uiso 1 1 calc R . . . .
C76 C 0.6695(4) 0.4606(3) 0.1624(3) 0.0420(10) Uani 1 1 d . . . . .
H76 H 0.6662 0.4608 0.2153 0.050 Uiso 1 1 calc R . . . .
O5S O 0.8863(6) 0.2398(4) 0.9707(3) 0.130(2) Uani 1 1 d . . . . .
O3S O 1.3189(6) -0.2206(4) 1.0466(3) 0.119(2) Uani 1 1 d . . . . .
O4S O 0.9642(5) -0.0664(4) 0.9826(3) 0.1149(19) Uani 1 1 d . . . . .
O2S O 1.5184(5) -0.2405(3) 0.9588(3) 0.1008(18) Uani 1 1 d . . . . .
O1S O 1.4492(4) -0.0471(3) 0.9702(3) 0.0752(12) Uani 1 1 d . . . . .
O6S O 1.2501(4) -0.0270(4) 0.0367(4) 0.127(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C31 Re1 C32 85.62(14) . .
C31 Re1 C33 95.21(15) . .
C31 Re1 C34 90.64(15) . .
C31 Re1 C35 175.46(15) . .
C31 Re1 C36 89.33(14) . .
C31 Re1 C37 86.85(14) . .
C32 Re1 C36 145.46(14) . .
C33 Re1 C32 71.11(14) . .
C33 Re1 C34 72.28(15) . .
C33 Re1 C36 143.43(14) . .
C34 Re1 C32 142.67(15) . .
C34 Re1 C36 71.40(15) . .
C35 Re1 C32 93.03(14) . .
C35 Re1 C33 88.45(15) . .
C35 Re1 C34 93.05(15) . .
C35 Re1 C36 89.33(14) . .
C37 Re1 C32 72.75(14) . .
C37 Re1 C33 143.51(14) . .
C37 Re1 C34 144.20(15) . .
C37 Re1 C35 88.61(14) . .
C37 Re1 C36 72.87(14) . .
N31 C31 Re1 175.6(3) . .
N32 C32 Re1 176.1(3) . .
N33 C33 Re1 178.2(4) . .
N34 C34 Re1 177.9(4) . .
N35 C35 Re1 179.3(4) . .
N36 C36 Re1 179.8(4) . .
N37 C37 Re1 179.4(4) . .
O21 Mn2 O23 91.62(10) . .
O21 Mn2 O24 92.63(11) . .
O21 Mn2 N21 92.17(12) . .
O21 Mn2 N22 174.30(12) . .
O22 Mn2 O21 93.45(11) . .
O22 Mn2 O23 91.17(10) . .
O22 Mn2 O24 93.60(11) . .
O22 Mn2 N21 174.35(12) . .
O22 Mn2 N22 91.26(12) . .
O24 Mn2 O23 173.41(9) . .
N21 Mn2 O23 89.14(11) . .
N21 Mn2 O24 85.66(11) . .
N22 Mn2 O23 85.07(11) . .
N22 Mn2 O24 90.28(11) . .
N22 Mn2 N21 83.15(13) . .
C221 O21 Mn2 129.1(2) . .
C210 O22 Mn2 129.0(2) . .
Mn2 O23 H23A 109.5 . .
Mn2 O23 H23B 109.8 . .
H23A O23 H23B 109.1 . .
Mn2 O24 H24A 109.8 . .
Mn2 O24 H24B 109.9 . .
H24A O24 H24B 108.5 . .
C222 O25 C227 117.1(3) . .
C211 O26 C226 117.7(3) . .
C218 N21 Mn2 112.9(2) . .
C219 N21 Mn2 125.8(3) . .
C219 N21 C218 121.2(3) . .
C216 N22 Mn2 125.7(2) . .
C216 N22 C217 122.0(3) . .
C217 N22 Mn2 112.3(2) . .
O22 C210 C211 117.8(3) . .
O22 C210 C215 124.4(3) . .
C215 C210 C211 117.8(3) . .
O26 C211 C210 113.7(3) . .
O26 C211 C212 125.1(3) . .
C212 C211 C210 121.2(3) . .
C211 C212 H212 119.8 . .
C211 C212 C213 120.4(3) . .
C213 C212 H212 119.8 . .
C212 C213 H213 120.1 . .
C214 C213 C212 119.7(4) . .
C214 C213 H213 120.1 . .
C213 C214 H214 119.5 . .
C213 C214 C215 121.0(4) . .
C215 C214 H214 119.5 . .
C210 C215 C214 119.8(3) . .
C210 C215 C216 121.6(3) . .
C214 C215 C216 118.4(3) . .
N22 C216 C215 126.4(3) . .
N22 C216 H216 116.8 . .
C215 C216 H216 116.8 . .
N22 C217 H21A 110.1 . .
N22 C217 H21B 110.1 . .
N22 C217 C218 108.0(3) . .
H21A C217 H21B 108.4 . .
C218 C217 H21A 110.1 . .
C218 C217 H21B 110.1 . .
N21 C218 C217 107.3(3) . .
N21 C218 H21C 110.2 . .
N21 C218 H21D 110.2 . .
C217 C218 H21C 110.2 . .
C217 C218 H21D 110.2 . .
H21C C218 H21D 108.5 . .
N21 C219 H219 117.0 . .
N21 C219 C220 126.1(3) . .
C220 C219 H219 117.0 . .
C221 C220 C219 122.5(3) . .
C221 C220 C225 119.5(4) . .
C225 C220 C219 118.0(4) . .
O21 C221 C220 124.3(3) . .
O21 C221 C222 117.2(3) . .
C220 C221 C222 118.5(3) . .
O25 C222 C221 114.3(3) . .
O25 C222 C223 125.3(4) . .
C223 C222 C221 120.4(4) . .
C222 C223 H223 119.9 . .
C222 C223 C224 120.3(4) . .
C224 C223 H223 119.9 . .
C223 C224 H224 119.6 . .
C225 C224 C223 120.8(4) . .
C225 C224 H224 119.6 . .
C220 C225 H225 119.8 . .
C224 C225 C220 120.5(4) . .
C224 C225 H225 119.8 . .
O26 C226 H22A 109.5 . .
O26 C226 H22B 109.5 . .
O26 C226 H22C 109.5 . .
H22A C226 H22B 109.5 . .
H22A C226 H22C 109.5 . .
H22B C226 H22C 109.5 . .
O25 C227 H22D 109.5 . .
O25 C227 H22E 109.5 . .
O25 C227 H22F 109.5 . .
H22D C227 H22E 109.5 . .
H22D C227 H22F 109.5 . .
H22E C227 H22F 109.5 . .
O11 Mn1 O13 91.52(10) . .
O11 Mn1 O14 94.14(11) . .
O11 Mn1 N11 92.23(12) . .
O11 Mn1 N12 173.90(12) . .
O12 Mn1 O11 93.71(10) . .
O12 Mn1 O13 89.17(10) . .
O12 Mn1 O14 88.41(10) . .
O12 Mn1 N11 173.76(12) . .
O12 Mn1 N12 91.61(11) . .
O14 Mn1 O13 173.97(10) . .
N11 Mn1 O13 92.58(11) . .
N11 Mn1 O14 89.26(11) . .
N12 Mn1 O13 85.56(11) . .
N12 Mn1 O14 88.99(11) . .
N12 Mn1 N11 82.56(13) . .
C110 O11 Mn1 129.0(2) . .
C121 O12 Mn1 128.4(2) . .
Mn1 O13 H13A 109.8 . .
Mn1 O13 H13B 109.6 . .
H13A O13 H13B 108.9 . .
Mn1 O14 H14A 110.4 . .
Mn1 O14 H14B 109.8 . .
H14A O14 H14B 108.5 . .
C122 O15 C127 116.9(3) . .
C111 O16 C126 116.8(3) . .
C116 N11 Mn1 125.8(2) . .
C116 N11 C117 120.8(3) . .
C117 N11 Mn1 113.1(2) . .
C118 N12 Mn1 112.4(2) . .
C119 N12 Mn1 126.0(2) . .
C119 N12 C118 121.6(3) . .
O11 C110 C111 117.9(3) . .
O11 C110 C115 124.2(3) . .
C115 C110 C111 117.9(3) . .
O16 C111 C110 113.8(3) . .
O16 C111 C112 125.5(3) . .
C112 C111 C110 120.7(3) . .
C111 C112 H112 119.6 . .
C111 C112 C113 120.8(4) . .
C113 C112 H112 119.6 . .
C112 C113 H113 119.9 . .
C114 C113 C112 120.2(4) . .
C114 C113 H113 119.9 . .
C113 C114 H114 119.8 . .
C113 C114 C115 120.4(4) . .
C115 C114 H114 119.8 . .
C110 C115 C114 120.0(3) . .
C110 C115 C116 122.6(3) . .
C114 C115 C116 117.4(3) . .
N11 C116 C115 126.1(3) . .
N11 C116 H116 117.0 . .
C115 C116 H116 117.0 . .
N11 C117 H11A 110.1 . .
N11 C117 H11B 110.1 . .
N11 C117 C118 108.2(3) . .
H11A C117 H11B 108.4 . .
C118 C117 H11A 110.1 . .
C118 C117 H11B 110.1 . .
N12 C118 C117 107.3(3) . .
N12 C118 H11C 110.3 . .
N12 C118 H11D 110.3 . .
C117 C118 H11C 110.3 . .
C117 C118 H11D 110.3 . .
H11C C118 H11D 108.5 . .
N12 C119 H119 117.4 . .
N12 C119 C120 125.3(3) . .
C120 C119 H119 117.4 . .
C121 C120 C119 121.8(3) . .
C125 C120 C119 118.3(3) . .
C125 C120 C121 119.8(3) . .
O12 C121 C120 124.4(3) . .
O12 C121 C122 117.9(3) . .
C120 C121 C122 117.8(3) . .
O15 C122 C121 113.4(3) . .
O15 C122 C123 125.3(3) . .
C123 C122 C121 121.3(3) . .
C122 C123 H123 120.0 . .
C122 C123 C124 120.0(3) . .
C124 C123 H123 120.0 . .
C123 C124 H124 119.9 . .
C125 C124 C123 120.1(4) . .
C125 C124 H124 119.9 . .
C120 C125 H125 119.5 . .
C124 C125 C120 121.0(4) . .
C124 C125 H125 119.5 . .
O16 C126 H12A 109.5 . .
O16 C126 H12B 109.5 . .
O16 C126 H12C 109.5 . .
H12A C126 H12B 109.5 . .
H12A C126 H12C 109.5 . .
H12B C126 H12C 109.5 . .
O15 C127 H12D 109.5 . .
O15 C127 H12E 109.5 . .
O15 C127 H12F 109.5 . .
H12D C127 H12E 109.5 . .
H12D C127 H12F 109.5 . .
H12E C127 H12F 109.5 . .
C41 P1 C51 108.13(18) . .
C41 P1 C61 111.12(19) . .
C51 P1 C61 108.19(17) . .
C71 P1 C41 109.67(19) . .
C71 P1 C51 111.34(19) . .
C71 P1 C61 108.4(2) . .
C42 C41 P1 122.3(3) . .
C46 C41 P1 119.3(3) . .
C46 C41 C42 118.4(4) . .
C41 C42 H42 120.2 . .
C43 C42 C41 119.6(5) . .
C43 C42 H42 120.2 . .
C42 C43 H43 119.5 . .
C44 C43 C42 121.1(5) . .
C44 C43 H43 119.5 . .
C43 C44 H44 119.0 . .
C45 C44 C43 121.9(5) . .
C45 C44 H44 119.0 . .
C44 C45 H45 120.4 . .
C44 C45 C46 119.3(6) . .
C46 C45 H45 120.4 . .
C41 C46 C45 119.6(5) . .
C41 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C52 C51 P1 119.0(3) . .
C56 C51 P1 121.1(3) . .
C56 C51 C52 120.0(4) . .
C51 C52 H52 120.2 . .
C53 C52 C51 119.6(4) . .
C53 C52 H52 120.2 . .
C52 C53 H53 119.9 . .
C54 C53 C52 120.2(4) . .
C54 C53 H53 119.9 . .
C53 C54 H54 119.8 . .
C53 C54 C55 120.4(4) . .
C55 C54 H54 119.8 . .
C54 C55 H55 120.0 . .
C54 C55 C56 119.9(4) . .
C56 C55 H55 120.0 . .
C51 C56 H56 120.0 . .
C55 C56 C51 119.9(4) . .
C55 C56 H56 120.0 . .
C62 C61 P1 121.6(3) . .
C62 C61 C66 119.8(4) . .
C66 C61 P1 118.6(4) . .
C61 C62 H62 119.8 . .
C61 C62 C63 120.4(5) . .
C63 C62 H62 119.8 . .
C62 C63 H63 120.2 . .
C64 C63 C62 119.5(5) . .
C64 C63 H63 120.2 . .
C63 C64 H64 119.7 . .
C63 C64 C65 120.5(5) . .
C65 C64 H64 119.7 . .
C64 C65 H65 120.1 . .
C64 C65 C66 119.9(5) . .
C66 C65 H65 120.1 . .
C61 C66 C65 119.8(5) . .
C61 C66 H66 120.1 . .
C65 C66 H66 120.1 . .
C72 C71 P1 119.5(3) . .
C76 C71 P1 119.7(3) . .
C76 C71 C72 120.8(4) . .
C71 C72 H72 119.8 . .
C73 C72 C71 120.5(4) . .
C73 C72 H72 119.8 . .
C72 C73 H73 120.5 . .
C72 C73 C74 119.0(5) . .
C74 C73 H73 120.5 . .
C73 C74 H74 119.6 . .
C73 C74 C75 120.8(4) . .
C75 C74 H74 119.6 . .
C74 C75 H75 119.9 . .
C74 C75 C76 120.1(5) . .
C76 C75 H75 119.9 . .
C71 C76 C75 118.8(5) . .
C71 C76 H76 120.6 . .
C75 C76 H76 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C31 2.099(4) .
Re1 C32 2.108(4) .
Re1 C33 2.105(4) .
Re1 C34 2.108(4) .
Re1 C35 2.102(4) .
Re1 C36 2.108(4) .
Re1 C37 2.101(4) .
N31 C31 1.147(5) .
N32 C32 1.144(5) .
N33 C33 1.154(5) .
N34 C34 1.140(5) .
N35 C35 1.154(5) .
N36 C36 1.148(5) .
N37 C37 1.147(5) .
Mn2 O21 1.878(3) .
Mn2 O22 1.877(2) .
Mn2 O23 2.334(3) .
Mn2 O24 2.279(3) .
Mn2 N21 1.985(3) .
Mn2 N22 1.974(3) .
O21 C221 1.320(4) .
O22 C210 1.324(4) .
O23 H23A 0.8580 .
O23 H23B 0.8589 .
O24 H24A 0.8664 .
O24 H24B 0.8671 .
O25 C222 1.359(5) .
O25 C227 1.435(5) .
O26 C211 1.367(4) .
O26 C226 1.425(4) .
N21 C218 1.494(5) .
N21 C219 1.283(5) .
N22 C216 1.290(5) .
N22 C217 1.483(4) .
C210 C211 1.416(5) .
C210 C215 1.408(5) .
C211 C212 1.375(5) .
C212 H212 0.9500 .
C212 C213 1.395(6) .
C213 H213 0.9500 .
C213 C214 1.368(6) .
C214 H214 0.9500 .
C214 C215 1.410(5) .
C215 C216 1.421(5) .
C216 H216 0.9500 .
C217 H21A 0.9900 .
C217 H21B 0.9900 .
C217 C218 1.507(6) .
C218 H21C 0.9900 .
C218 H21D 0.9900 .
C219 H219 0.9500 .
C219 C220 1.428(6) .
C220 C221 1.416(5) .
C220 C225 1.422(6) .
C221 C222 1.417(5) .
C222 C223 1.379(6) .
C223 H223 0.9500 .
C223 C224 1.406(6) .
C224 H224 0.9500 .
C224 C225 1.348(7) .
C225 H225 0.9500 .
C226 H22A 0.9800 .
C226 H22B 0.9800 .
C226 H22C 0.9800 .
C227 H22D 0.9800 .
C227 H22E 0.9800 .
C227 H22F 0.9800 .
Mn1 O11 1.883(2) .
Mn1 O12 1.872(2) .
Mn1 O13 2.356(3) .
Mn1 O14 2.272(3) .
Mn1 N11 1.978(3) .
Mn1 N12 1.974(3) .
O11 C110 1.322(4) .
O12 C121 1.311(4) .
O13 H13A 0.8582 .
O13 H13B 0.8591 .
O14 H14A 0.8660 .
O14 H14B 0.8664 .
O15 C122 1.363(4) .
O15 C127 1.432(4) .
O16 C111 1.363(4) .
O16 C126 1.433(4) .
N11 C116 1.286(5) .
N11 C117 1.477(5) .
N12 C118 1.476(5) .
N12 C119 1.280(5) .
C110 C111 1.420(5) .
C110 C115 1.413(5) .
C111 C112 1.373(5) .
C112 H112 0.9500 .
C112 C113 1.400(6) .
C113 H113 0.9500 .
C113 C114 1.359(6) .
C114 H114 0.9500 .
C114 C115 1.422(5) .
C115 C116 1.425(5) .
C116 H116 0.9500 .
C117 H11A 0.9900 .
C117 H11B 0.9900 .
C117 C118 1.492(6) .
C118 H11C 0.9900 .
C118 H11D 0.9900 .
C119 H119 0.9500 .
C119 C120 1.439(5) .
C120 C121 1.419(5) .
C120 C125 1.404(5) .
C121 C122 1.421(5) .
C122 C123 1.375(5) .
C123 H123 0.9500 .
C123 C124 1.405(6) .
C124 H124 0.9500 .
C124 C125 1.370(6) .
C125 H125 0.9500 .
C126 H12A 0.9800 .
C126 H12B 0.9800 .
C126 H12C 0.9800 .
C127 H12D 0.9800 .
C127 H12E 0.9800 .
C127 H12F 0.9800 .
P1 C41 1.791(4) .
P1 C51 1.801(4) .
P1 C61 1.802(4) .
P1 C71 1.786(4) .
C41 C42 1.396(5) .
C41 C46 1.395(6) .
C42 H42 0.9500 .
C42 C43 1.386(7) .
C43 H43 0.9500 .
C43 C44 1.339(8) .
C44 H44 0.9500 .
C44 C45 1.338(9) .
C45 H45 0.9500 .
C45 C46 1.423(7) .
C46 H46 0.9500 .
C51 C52 1.400(5) .
C51 C56 1.388(5) .
C52 H52 0.9500 .
C52 C53 1.384(6) .
C53 H53 0.9500 .
C53 C54 1.381(6) .
C54 H54 0.9500 .
C54 C55 1.387(7) .
C55 H55 0.9500 .
C55 C56 1.387(6) .
C56 H56 0.9500 .
C61 C62 1.382(6) .
C61 C66 1.383(6) .
C62 H62 0.9500 .
C62 C63 1.387(6) .
C63 H63 0.9500 .
C63 C64 1.375(8) .
C64 H64 0.9500 .
C64 C65 1.382(9) .
C65 H65 0.9500 .
C65 C66 1.388(7) .
C66 H66 0.9500 .
C71 C72 1.391(6) .
C71 C76 1.382(6) .
C72 H72 0.9500 .
C72 C73 1.380(7) .
C73 H73 0.9500 .
C73 C74 1.386(8) .
C74 H74 0.9500 .
C74 C75 1.388(8) .
C75 H75 0.9500 .
C75 C76 1.395(6) .
C76 H76 0.9500 .
