#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304152.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_4304152
loop_
_publ_author_name
'Yun-Sheng Ma'
'Yi-Zhi Li'
'You Song'
'Li-Min Zheng'
_publ_section_title
;
Tetranuclear Clusters Containing a CrIII-Doped MnIII4O2 Core: Syntheses,
Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4536
_journal_page_last               4544
_journal_paper_doi               10.1021/ic701626k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C62 H44 Cr Mn3 N6 O18 P2, 4(C H4 O), H2 O, H2 O'
_chemical_formula_sum            'C66 H64 Cr Mn3 N6 O24 P2'
_chemical_formula_weight         1603.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.586(3)
_cell_angle_beta                 110.370(3)
_cell_angle_gamma                96.781(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7960(18)
_cell_length_b                   14.295(2)
_cell_length_c                   14.649(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1890.6(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10241
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.8415
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             823
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                5125
_reflns_number_total             7238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701626k-file005.cif
_cod_data_source_block           50325am
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               4304152
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.51022(6) 0.43481(5) 0.40040(5) 0.03177(15) Uani 0.75 1 d P . .
Mn2 Mn 0.32019(6) 0.30797(5) 0.47336(5) 0.03181(15) Uani 0.75 1 d P . .
Cr1 Cr 0.51022(6) 0.43481(5) 0.40040(5) 0.03177(15) Uani 0.25 1 d P . .
Cr2 Cr 0.32019(6) 0.30797(5) 0.47336(5) 0.03181(15) Uani 0.25 1 d P . .
C1 C 0.4573(4) 0.4892(3) 0.1852(3) 0.0371(9) Uani 1 1 d . . .
C2 C 0.4222(5) 0.4635(4) 0.0776(4) 0.0534(12) Uani 1 1 d . . .
H2 H 0.4903 0.4618 0.0524 0.064 Uiso 1 1 calc R . .
C3 C 0.2845(5) 0.4400(4) 0.0057(4) 0.0605(13) Uani 1 1 d . . .
H3 H 0.2605 0.4230 -0.0671 0.073 Uiso 1 1 calc R . .
C4 C 0.1829(5) 0.4427(4) 0.0459(4) 0.0557(12) Uani 1 1 d . . .
H4 H 0.0916 0.4299 -0.0001 0.067 Uiso 1 1 calc R . .
C5 C 0.2179(4) 0.4639(4) 0.1517(4) 0.0511(11) Uani 1 1 d . . .
H5 H 0.1507 0.4639 0.1778 0.061 Uiso 1 1 calc R . .
C6 C 0.0901(5) 0.4095(4) 0.4091(4) 0.0507(11) Uani 1 1 d . . .
H6 H 0.1585 0.4674 0.4267 0.061 Uiso 1 1 calc R . .
C7 C -0.0533(5) 0.4073(4) 0.3656(4) 0.0536(11) Uani 1 1 d . . .
H7 H -0.0774 0.4643 0.3555 0.064 Uiso 1 1 calc R . .
C8 C -0.1526(5) 0.3226(4) 0.3396(4) 0.0544(12) Uani 1 1 d . . .
H8 H -0.2447 0.3218 0.3125 0.065 Uiso 1 1 calc R . .
C9 C -0.1159(4) 0.2347(4) 0.3536(4) 0.0507(11) Uani 1 1 d . . .
C10 C -0.2148(5) 0.1399(4) 0.3256(4) 0.0566(12) Uani 1 1 d . . .
H10 H -0.3083 0.1352 0.2984 0.068 Uiso 1 1 calc R . .
C11 C -0.1742(5) 0.0589(4) 0.3381(4) 0.0531(11) Uani 1 1 d . . .
H11 H -0.2400 -0.0012 0.3194 0.064 Uiso 1 1 calc R . .
C12 C -0.0281(5) 0.0631(3) 0.3807(3) 0.0442(10) Uani 1 1 d . . .
C13 C 0.0208(5) -0.0210(4) 0.3918(4) 0.0498(11) Uani 1 1 d . . .
H13 H -0.0399 -0.0847 0.3707 0.060 Uiso 1 1 calc R . .
C14 C 0.1627(5) -0.0061(4) 0.4355(4) 0.0520(11) Uani 1 1 d . . .
H14 H 0.1981 -0.0589 0.4474 0.062 Uiso 1 1 calc R . .
C15 C 0.2512(5) 0.0876(3) 0.4610(3) 0.0427(10) Uani 1 1 d . . .
H15 H 0.3454 0.0951 0.4874 0.051 Uiso 1 1 calc R . .
C16 C 0.0663(4) 0.1554(3) 0.4080(3) 0.0362(9) Uani 1 1 d . . .
C17 C 0.0236(4) 0.2398(3) 0.3952(3) 0.0362(9) Uani 1 1 d . . .
C18 C 0.2874(4) 0.2423(3) 0.2370(3) 0.0401(9) Uani 1 1 d . . .
C19 C 0.1978(5) 0.1918(4) 0.1174(3) 0.0493(11) Uani 1 1 d . . .
C20 C 0.0543(6) 0.1528(4) 0.0824(4) 0.0634(13) Uani 1 1 d . . .
H20 H 0.0181 0.1585 0.1326 0.076 Uiso 1 1 calc R . .
C21 C -0.0321(6) 0.1056(4) -0.0280(4) 0.0696(15) Uani 1 1 d . . .
H21 H -0.1265 0.0797 -0.0523 0.084 Uiso 1 1 calc R . .
C22 C 0.0248(6) 0.0977(4) -0.1014(4) 0.0620(13) Uani 1 1 d . . .
H22 H -0.0322 0.0665 -0.1753 0.074 Uiso 1 1 calc R . .
C23 C 0.1657(6) 0.1360(4) -0.0655(4) 0.0624(14) Uani 1 1 d . . .
H23 H 0.2025 0.1284 -0.1157 0.075 Uiso 1 1 calc R . .
C24 C 0.2528(6) 0.1856(4) 0.0448(4) 0.0619(13) Uani 1 1 d . . .
H24 H 0.3466 0.2140 0.0687 0.074 Uiso 1 1 calc R . .
C25 C 0.6079(4) 0.3077(3) 0.5235(3) 0.0394(9) Uani 1 1 d . . .
C26 C 0.7248(4) 0.2925(3) 0.6015(3) 0.0367(8) Uani 1 1 d . . .
C27 C 0.8595(4) 0.3247(4) 0.6090(4) 0.0532(12) Uani 1 1 d . . .
H27 H 0.8741 0.3519 0.5637 0.064 Uiso 1 1 calc R . .
C28 C 0.9691(5) 0.3139(4) 0.6872(4) 0.0512(11) Uani 1 1 d . . .
H28 H 1.0580 0.3350 0.6939 0.061 Uiso 1 1 calc R . .
C29 C 0.9494(5) 0.2734(4) 0.7538(4) 0.0585(13) Uani 1 1 d . . .
H29 H 1.0235 0.2639 0.8023 0.070 Uiso 1 1 calc R . .
C30 C 0.8186(5) 0.2465(4) 0.7492(4) 0.0589(13) Uani 1 1 d . . .
H30 H 0.8066 0.2224 0.7974 0.071 Uiso 1 1 calc R . .
C31 C 0.7024(5) 0.2555(4) 0.6712(4) 0.0499(11) Uani 1 1 d . . .
H31 H 0.6146 0.2371 0.6673 0.060 Uiso 1 1 calc R . .
C32 C 0.5887(5) 0.7593(3) 0.1937(4) 0.0510(11) Uani 1 1 d . . .
H32A H 0.5123 0.7336 0.2056 0.076 Uiso 1 1 calc R . .
H32B H 0.5905 0.7060 0.1313 0.076 Uiso 1 1 calc R . .
H32C H 0.5790 0.8203 0.1819 0.076 Uiso 1 1 calc R . .
C33 C 0.8706(4) 0.3850(4) 0.0902(4) 0.0517(11) Uani 1 1 d . . .
H33A H 0.8761 0.3765 0.0238 0.078 Uiso 1 1 calc R . .
H33B H 0.9260 0.3472 0.1211 0.078 Uiso 1 1 calc R . .
H33C H 0.9036 0.4580 0.1402 0.078 Uiso 1 1 calc R . .
N1 N 0.3541(3) 0.4854(3) 0.2195(3) 0.0393(8) Uani 1 1 d . . .
N2 N 0.1225(3) 0.3287(3) 0.4236(3) 0.0396(8) Uani 1 1 d . . .
N3 N 0.2063(3) 0.1673(3) 0.4493(2) 0.0350(7) Uani 1 1 d . . .
O1 O 0.2454(3) 0.2209(2) 0.2976(2) 0.0419(7) Uani 1 1 d . . .
O2 O 0.4033(3) 0.3049(2) 0.2665(2) 0.0472(7) Uani 1 1 d . . .
O3 O 0.6328(3) 0.3583(2) 0.4752(2) 0.0437(7) Uani 1 1 d . . .
O4 O 0.4881(3) 0.2631(2) 0.5078(2) 0.0413(6) Uani 1 1 d . . .
O5 O 0.6378(3) 0.4548(2) 0.3391(2) 0.0353(6) Uani 1 1 d . . .
O6 O 0.6616(3) 0.6397(2) 0.3665(2) 0.0411(6) Uani 1 1 d . . .
O7 O 0.7192(3) 0.5140(3) 0.2224(3) 0.0509(8) Uani 1 1 d . . .
O8 O 0.3959(2) 0.42867(19) 0.4750(2) 0.0297(5) Uani 1 1 d . . .
O9 O 0.3843(3) 0.5070(2) 0.3220(2) 0.0388(6) Uani 1 1 d . . .
O10 O 0.7170(3) 0.7869(2) 0.2887(3) 0.0565(9) Uani 1 1 d . . .
H10B H 0.6949 0.7820 0.3375 0.085 Uiso 1 1 d R . .
O11 O 0.7273(3) 0.3440(3) 0.0683(3) 0.0627(9) Uani 1 1 d . . .
H11B H 0.7221 0.3641 0.1288 0.094 Uiso 1 1 d R . .
O1W O 0.6001(6) 0.1244(5) -0.0038(5) 0.0550(16) Uani 0.50 1 d P . .
H1WB H 0.6389 0.0773 0.0025 0.082 Uiso 0.50 1 d PR . .
H1WC H 0.6388 0.1802 0.0553 0.082 Uiso 0.50 1 d PR . .
O2W O 0.4886(6) 0.0085(5) 0.3574(5) 0.0620(19) Uani 0.50 1 d P . .
H2B H 0.4209 -0.0164 0.3779 0.093 Uiso 0.50 1 d PR . .
H2C H 0.5434 0.0781 0.4112 0.093 Uiso 0.50 1 d PR . .
P1 P 0.63465(10) 0.52778(9) 0.28572(8) 0.0365(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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
O8 Mn1 O5 173.83(12) . . ?
O8 Mn1 O8 81.71(11) . 2_666 ?
O5 Mn1 O8 92.18(11) . 2_666 ?
O8 Mn1 O2 98.49(11) . . ?
O5 Mn1 O2 87.68(12) . . ?
O8 Mn1 O2 173.70(12) 2_666 . ?
O8 Mn1 O9 89.42(10) . . ?
O5 Mn1 O9 91.17(11) . . ?
O8 Mn1 O9 88.16(11) 2_666 . ?
O2 Mn1 O9 85.54(12) . . ?
O8 Mn1 O3 90.60(10) . . ?
O5 Mn1 O3 88.98(11) . . ?
O8 Mn1 O3 93.49(11) 2_666 . ?
O2 Mn1 O3 92.81(13) . . ?
O9 Mn1 O3 178.33(12) . . ?
O8 Mn1 Mn1 41.13(7) . 2_666 ?
O5 Mn1 Mn1 132.75(9) . 2_666 ?
O8 Mn1 Mn1 40.58(7) 2_666 2_666 ?
O2 Mn1 Mn1 139.26(9) . 2_666 ?
O9 Mn1 Mn1 88.40(8) . 2_666 ?
O3 Mn1 Mn1 92.72(9) . 2_666 ?
O8 Mn1 Cr1 41.13(7) . 2_666 ?
O5 Mn1 Cr1 132.75(9) . 2_666 ?
O8 Mn1 Cr1 40.58(7) 2_666 2_666 ?
O2 Mn1 Cr1 139.26(9) . 2_666 ?
O9 Mn1 Cr1 88.40(8) . 2_666 ?
O3 Mn1 Cr1 92.72(9) . 2_666 ?
Mn1 Mn1 Cr1 0.00(2) 2_666 2_666 ?
O8 Mn2 O4 96.39(11) . . ?
O8 Mn2 N3 170.56(12) . . ?
O4 Mn2 N3 90.71(12) . . ?
O8 Mn2 N2 92.41(12) . . ?
O4 Mn2 N2 170.20(13) . . ?
N3 Mn2 N2 80.08(13) . . ?
O8 Mn2 O6 101.63(11) . 2_666 ?
O4 Mn2 O6 92.56(12) . 2_666 ?
N3 Mn2 O6 84.19(11) . 2_666 ?
N2 Mn2 O6 89.85(12) . 2_666 ?
O8 Mn2 O1 92.90(10) . . ?
O4 Mn2 O1 94.96(12) . . ?
N3 Mn2 O1 80.27(11) . . ?
N2 Mn2 O1 80.28(12) . . ?
O6 Mn2 O1 162.80(10) 2_666 . ?
C2 C1 N1 118.8(4) . . ?
C2 C1 P1 123.4(3) . . ?
N1 C1 P1 117.9(3) . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 N1 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
N1 C5 H5 120.5 . . ?
N2 C6 C7 119.2(5) . . ?
N2 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C17 C9 C8 118.1(4) . . ?
C17 C9 C10 118.1(4) . . ?
C8 C9 C10 123.8(4) . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C16 C12 C13 119.0(4) . . ?
C16 C12 C11 117.0(4) . . ?
C13 C12 C11 123.9(4) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N3 C15 C14 122.5(4) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N3 C16 C17 117.0(3) . . ?
N3 C16 C12 121.5(4) . . ?
C17 C16 C12 121.5(4) . . ?
N2 C17 C16 118.5(3) . . ?
N2 C17 C9 120.5(4) . . ?
C16 C17 C9 121.0(4) . . ?
O1 C18 O2 125.8(4) . . ?
O1 C18 C19 119.3(4) . . ?
O2 C18 C19 114.9(4) . . ?
C24 C19 C20 121.2(4) . . ?
C24 C19 C18 121.0(4) . . ?
C20 C19 C18 117.8(4) . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 119.1(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.8(5) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
O3 C25 O4 125.3(4) . . ?
O3 C25 C26 118.6(4) . . ?
O4 C25 C26 116.0(4) . . ?
C31 C26 C27 121.7(4) . . ?
C31 C26 C25 119.3(4) . . ?
C27 C26 C25 118.8(4) . . ?
C28 C27 C26 117.6(5) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C29 C28 C27 122.0(5) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 118.0(4) . . ?
C26 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
O10 C32 H32A 109.5 . . ?
O10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 H33A 109.5 . . ?
O11 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O11 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O9 N1 C1 120.2(3) . . ?
O9 N1 C5 117.3(3) . . ?
C1 N1 C5 122.4(4) . . ?
C6 N2 C17 122.1(4) . . ?
C6 N2 Mn2 126.4(3) . . ?
C17 N2 Mn2 111.2(3) . . ?
C15 N3 C16 118.8(3) . . ?
C15 N3 Mn2 128.0(3) . . ?
C16 N3 Mn2 113.0(3) . . ?
C18 O1 Mn2 128.2(3) . . ?
C18 O2 Mn1 129.3(3) . . ?
C25 O3 Mn1 129.0(3) . . ?
C25 O4 Mn2 129.2(3) . . ?
P1 O5 Mn1 122.56(15) . . ?
P1 O6 Cr2 127.36(16) . 2_666 ?
P1 O6 Mn2 127.36(16) . 2_666 ?
Mn2 O8 Mn1 122.45(13) . . ?
Mn2 O8 Cr1 127.46(13) . 2_666 ?
Mn1 O8 Cr1 98.29(11) . 2_666 ?
Mn2 O8 Mn1 127.46(13) . 2_666 ?
Mn1 O8 Mn1 98.29(11) . 2_666 ?
N1 O9 Mn1 121.4(2) . . ?
C32 O10 H10B 107.0 . . ?
C33 O11 H11B 107.7 . . ?
H1WB O1W H1WC 109.5 . . ?
H2B O2W H2C 109.5 . . ?
O7 P1 O5 113.83(17) . . ?
O7 P1 O6 115.15(18) . . ?
O5 P1 O6 110.47(16) . . ?
O7 P1 C1 104.98(18) . . ?
O5 P1 C1 105.60(16) . . ?
O6 P1 C1 105.87(18) . . ?
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
Mn1 O8 1.926(2) . ?
Mn1 O5 1.934(2) . ?
Mn1 O8 1.947(3) 2_666 ?
Mn1 O2 1.966(3) . ?
Mn1 O9 2.085(3) . ?
Mn1 O3 2.089(3) . ?
Mn1 Mn1 2.9294(12) 2_666 ?
Mn1 Cr1 2.9294(12) 2_666 ?
Mn2 O8 1.808(2) . ?
Mn2 O4 1.957(3) . ?
Mn2 N3 2.066(3) . ?
Mn2 N2 2.098(3) . ?
Mn2 O6 2.110(3) 2_666 ?
Mn2 O1 2.188(3) . ?
C1 C2 1.374(6) . ?
C1 N1 1.376(5) . ?
C1 P1 1.824(4) . ?
C2 C3 1.402(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.377(5) . ?
C5 H5 0.9300 . ?
C6 N2 1.314(6) . ?
C6 C7 1.446(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.352(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.425(7) . ?
C8 H8 0.9300 . ?
C9 C17 1.395(6) . ?
C9 C10 1.446(6) . ?
C10 C11 1.336(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.466(6) . ?
C11 H11 0.9300 . ?
C12 C16 1.397(6) . ?
C12 C13 1.409(6) . ?
C13 C14 1.394(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.335(5) . ?
C15 H15 0.9300 . ?
C16 N3 1.380(5) . ?
C16 C17 1.393(6) . ?
C17 N2 1.382(5) . ?
C18 O1 1.239(5) . ?
C18 O2 1.276(5) . ?
C18 C19 1.500(6) . ?
C19 C24 1.368(7) . ?
C19 C20 1.417(7) . ?
C20 C21 1.392(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O3 1.248(5) . ?
C25 O4 1.274(5) . ?
C25 C26 1.480(5) . ?
C26 C31 1.385(6) . ?
C26 C27 1.427(6) . ?
C27 C28 1.402(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.430(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O10 1.462(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O11 1.463(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N1 O9 1.323(4) . ?
O5 P1 1.514(3) . ?
O6 P1 1.517(3) . ?
O6 Cr2 2.110(3) 2_666 ?
O6 Mn2 2.110(3) 2_666 ?
O7 P1 1.493(3) . ?
O8 Cr1 1.947(3) 2_666 ?
O8 Mn1 1.947(3) 2_666 ?
O10 H10B 0.8500 . ?
O11 H11B 0.8501 . ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8501 . ?
O2W H2B 0.9600 . ?
O2W H2C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10B O6 0.85 2.24 2.832(4) 126.8 .
O11 H11B O7 0.85 2.09 2.676(4) 125.9 .
O1W H1WC O11 0.85 2.33 2.897(7) 124.1 .
