#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304155.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_4304155
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
' C40 H50 Cr Mn3 N4 O16 P2, 5(H2 O), H2 O, H2 O'
_chemical_formula_sum            'C40 H64 Cr Mn3 N4 O23 P2'
_chemical_formula_weight         1247.71
_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                100.85(3)
_cell_angle_beta                 99.55(3)
_cell_angle_gamma                116.71(3)
_cell_formula_units_Z            1
_cell_length_a                   11.302(2)
_cell_length_b                   11.759(2)
_cell_length_c                   12.199(2)
_cell_measurement_temperature    291(2)
_cell_volume                     1363.1(7)
_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      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12695
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             645
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0547
_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)+(0.0600P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                4506
_reflns_number_total             5342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701626k-file008.cif
_cod_data_source_block           50307b
_cod_original_cell_volume        1363.1(5)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               4304155
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
C1 C 0.0999(4) 0.6940(4) 0.0347(3) 0.0450(9) Uani 1 1 d . . .
H1 H 0.1883 0.7213 0.0268 0.054 Uiso 1 1 calc R . .
C2 C -0.0124(5) 0.6176(5) -0.0634(4) 0.0545(11) Uani 1 1 d . . .
H2 H -0.0003 0.5958 -0.1365 0.065 Uiso 1 1 calc R . .
C3 C -0.1417(4) 0.5753(4) -0.0495(4) 0.0536(11) Uani 1 1 d . . .
H3 H -0.2192 0.5207 -0.1132 0.064 Uiso 1 1 calc R . .
C4 C -0.1570(4) 0.6114(5) 0.0539(4) 0.0512(11) Uani 1 1 d . . .
H4 H -0.2452 0.5843 0.0619 0.061 Uiso 1 1 calc R . .
C5 C -0.0429(4) 0.6895(4) 0.1508(3) 0.0394(9) Uani 1 1 d . . .
C6 C -0.0510(4) 0.7314(4) 0.2685(3) 0.0480(10) Uani 1 1 d . . .
C7 C -0.1674(4) 0.7068(5) 0.3011(4) 0.0513(11) Uani 1 1 d . . .
H7 H -0.2530 0.6547 0.2454 0.062 Uiso 1 1 calc R . .
C8 C -0.1621(4) 0.7572(5) 0.4150(4) 0.0514(11) Uani 1 1 d . . .
H8 H -0.2418 0.7400 0.4372 0.062 Uiso 1 1 calc R . .
C9 C -0.0353(5) 0.8326(5) 0.4923(4) 0.0516(11) Uani 1 1 d . . .
H9 H -0.0278 0.8677 0.5697 0.062 Uiso 1 1 calc R . .
C10 C 0.0831(4) 0.8590(4) 0.4599(3) 0.0421(9) Uani 1 1 d . . .
H10 H 0.1690 0.9123 0.5151 0.051 Uiso 1 1 calc R . .
C11 C 0.6168(5) 0.9007(5) 0.1757(4) 0.0602(12) Uani 1 1 d . . .
H11 H 0.5825 0.8048 0.1456 0.072 Uiso 1 1 calc R . .
C12 C 0.5910(4) 0.9464(4) 0.0774(4) 0.0521(11) Uani 1 1 d . . .
H12A H 0.6187 1.0402 0.1048 0.063 Uiso 1 1 calc R . .
H12B H 0.4928 0.8974 0.0376 0.063 Uiso 1 1 calc R . .
C13 C 0.6708(5) 0.9274(5) -0.0088(4) 0.0568(11) Uani 1 1 d . . .
H13A H 0.6386 0.8331 -0.0409 0.068 Uiso 1 1 calc R . .
H13B H 0.6537 0.9615 -0.0726 0.068 Uiso 1 1 calc R . .
C14 C 0.8225(5) 0.9996(6) 0.0518(5) 0.0643(13) Uani 1 1 d . . .
H14A H 0.8730 0.9913 -0.0034 0.077 Uiso 1 1 calc R . .
H14B H 0.8549 1.0935 0.0858 0.077 Uiso 1 1 calc R . .
C15 C 0.8453(5) 0.9414(5) 0.1418(4) 0.0576(12) Uani 1 1 d . . .
H15A H 0.9436 0.9814 0.1786 0.069 Uiso 1 1 calc R . .
H15B H 0.8075 0.8462 0.1086 0.069 Uiso 1 1 calc R . .
C16 C 0.7724(4) 0.9679(5) 0.2328(4) 0.0511(11) Uani 1 1 d . . .
H16A H 0.7893 0.9332 0.2962 0.061 Uiso 1 1 calc R . .
H16B H 0.8099 1.0632 0.2648 0.061 Uiso 1 1 calc R . .
C17 C 0.2325(4) 0.6151(3) 0.3967(3) 0.0373(8) Uani 1 1 d . . .
C18 C 0.1497(5) 0.4798(4) 0.4106(4) 0.0584(12) Uani 1 1 d . . .
H18A H 0.0723 0.4752 0.4364 0.088 Uiso 1 1 calc R . .
H18B H 0.2068 0.4648 0.4670 0.088 Uiso 1 1 calc R . .
H18C H 0.1169 0.4129 0.3372 0.088 Uiso 1 1 calc R . .
C19 C 0.2976(3) 1.1284(3) 0.3127(3) 0.0307(7) Uani 1 1 d . . .
C20 C 0.2517(4) 1.2209(4) 0.2720(4) 0.0476(10) Uani 1 1 d . . .
H20A H 0.1646 1.1687 0.2128 0.071 Uiso 1 1 calc R . .
H20B H 0.3196 1.2789 0.2409 0.071 Uiso 1 1 calc R . .
H20C H 0.2419 1.2733 0.3367 0.071 Uiso 1 1 calc R . .
Cr1 Cr 0.51313(5) 1.12022(5) 0.48090(4) 0.02930(15) Uani 0.25 1 d P . .
Cr2 Cr 0.24424(6) 0.83936(5) 0.29043(5) 0.03787(17) Uani 0.25 1 d P . .
Mn1 Mn 0.51313(5) 1.12022(5) 0.48090(4) 0.02930(15) Uani 0.75 1 d P . .
Mn2 Mn 0.24424(6) 0.83936(5) 0.29043(5) 0.03787(17) Uani 0.75 1 d P . .
N1 N 0.0855(3) 0.7306(3) 0.1426(3) 0.0337(6) Uani 1 1 d . . .
N2 N 0.0754(3) 0.8083(3) 0.3497(3) 0.0348(7) Uani 1 1 d . . .
O1 O 0.1918(3) 0.6435(2) 0.3125(2) 0.0420(6) Uani 1 1 d . . .
O2 O 0.3404(3) 0.6933(3) 0.4828(2) 0.0453(7) Uani 1 1 d . . .
O3 O 0.3975(3) 1.1830(3) 0.4022(2) 0.0434(7) Uani 1 1 d . . .
O4 O 0.2331(3) 1.0098(2) 0.2564(2) 0.0430(7) Uani 1 1 d . . .
O5 O 0.5525(3) 0.8535(3) 0.3689(2) 0.0432(6) Uani 1 1 d . . .
O6 O 0.5769(3) 1.0687(3) 0.3361(2) 0.0408(6) Uani 1 1 d . . .
O7 O 0.3747(2) 0.8476(3) 0.20974(19) 0.0370(6) Uani 1 1 d . . .
O8 O 0.3727(3) 0.9344(3) 0.4335(2) 0.0441(7) Uani 1 1 d . . .
O1W O 0.4671(4) 0.5793(3) 0.2923(3) 0.0638(9) Uani 1 1 d . . .
H1WD H 0.4832 0.5392 0.2361 0.077 Uiso 1 1 d R . .
H1WA H 0.5208 0.6630 0.3108 0.077 Uiso 1 1 d R . .
O2W O 0.5000 0.5000 0.5000 0.0730(15) Uani 1 2 d S . .
H2WA H 0.5513 0.4734 0.5323 0.109 Uiso 0.50 1 d PR . .
H2WB H 0.5289 0.5808 0.5369 0.109 Uiso 0.50 1 d PR . .
O3W O 0.5116(7) 0.4666(7) 0.0989(6) 0.083(3) Uani 0.50 1 d P . .
H3WA H 0.5645 0.4360 0.0845 0.125 Uiso 0.50 1 d PR . .
H3WB H 0.4306 0.4144 0.0531 0.125 Uiso 0.50 1 d PR . .
O5W O 0.7478(8) 0.2422(8) 0.2617(7) 0.086(3) Uani 0.50 1 d P . .
H5WA H 0.7657 0.2294 0.3273 0.130 Uiso 0.50 1 d PR . .
H5WC H 0.8227 0.2939 0.2494 0.130 Uiso 0.50 1 d PR . .
P1 P 0.52896(10) 0.92269(11) 0.28038(9) 0.0414(2) Uani 1 1 d . . .
O4W O 0.6357(3) 0.3224(3) 0.2620(2) 0.0463(7) Uiso 1 1 d . . .
H4WD H 0.5983 0.3485 0.2139 0.056 Uiso 1 1 d R . .
H4WB H 0.5754 0.2646 0.2849 0.056 Uiso 1 1 d 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'
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
N1 C1 C2 122.3(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 114.5(3) . . ?
C4 C5 C6 124.2(4) . . ?
C7 C6 N2 119.6(4) . . ?
C7 C6 C5 126.8(4) . . ?
N2 C6 C5 113.5(4) . . ?
C6 C7 C8 121.8(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 H8 121.7 . . ?
C7 C8 H8 121.7 . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
N2 C10 C9 120.3(4) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C16 110.0(4) . . ?
C12 C11 P1 113.6(4) . . ?
C16 C11 P1 111.1(3) . . ?
C12 C11 H11 107.3 . . ?
C16 C11 H11 107.3 . . ?
P1 C11 H11 107.3 . . ?
C11 C12 C13 111.5(4) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.1(4) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 108.3(4) . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 C16 107.8(4) . . ?
C14 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C11 C16 C15 110.1(4) . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O1 C17 O2 126.3(4) . . ?
O1 C17 C18 120.4(3) . . ?
O2 C17 C18 113.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 O3 126.9(3) . . ?
O4 C19 C20 117.9(3) . . ?
O3 C19 C20 115.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 Cr1 O8 85.10(11) 2_676 . ?
O8 Cr1 O2 95.49(12) 2_676 2_676 ?
O8 Cr1 O2 175.36(12) . 2_676 ?
O8 Cr1 O3 176.59(11) 2_676 . ?
O8 Cr1 O3 96.52(12) . . ?
O2 Cr1 O3 83.13(12) 2_676 . ?
O8 Cr1 O6 87.30(12) 2_676 . ?
O8 Cr1 O6 85.93(11) . . ?
O2 Cr1 O6 89.50(12) 2_676 . ?
O3 Cr1 O6 95.80(12) . . ?
O8 Cr1 O5 86.30(11) 2_676 2_676 ?
O8 Cr1 O5 88.13(12) . 2_676 ?
O2 Cr1 O5 96.50(12) 2_676 2_676 ?
O3 Cr1 O5 90.75(12) . 2_676 ?
O6 Cr1 O5 171.61(11) . 2_676 ?
O8 Cr1 Cr1 42.58(8) 2_676 2_676 ?
O8 Cr1 Cr1 42.52(9) . 2_676 ?
O2 Cr1 Cr1 137.89(9) 2_676 2_676 ?
O3 Cr1 Cr1 138.96(9) . 2_676 ?
O6 Cr1 Cr1 85.40(8) . 2_676 ?
O5 Cr1 Cr1 86.22(9) 2_676 2_676 ?
O8 Cr1 Mn1 42.58(8) 2_676 2_676 ?
O8 Cr1 Mn1 42.52(9) . 2_676 ?
O2 Cr1 Mn1 137.89(9) 2_676 2_676 ?
O3 Cr1 Mn1 138.96(9) . 2_676 ?
O6 Cr1 Mn1 85.40(8) . 2_676 ?
O5 Cr1 Mn1 86.22(9) 2_676 2_676 ?
Cr1 Cr1 Mn1 0.000(19) 2_676 2_676 ?
O8 Cr2 O7 94.77(12) . . ?
O8 Cr2 N1 173.30(13) . . ?
O7 Cr2 N1 91.88(11) . . ?
O8 Cr2 N2 95.69(13) . . ?
O7 Cr2 N2 169.50(11) . . ?
N1 Cr2 N2 77.65(12) . . ?
O8 Cr2 O4 94.96(12) . . ?
O7 Cr2 O4 96.26(12) . . ?
N1 Cr2 O4 85.14(12) . . ?
N2 Cr2 O4 83.73(12) . . ?
O8 Cr2 O1 95.12(12) . . ?
O7 Cr2 O1 95.63(12) . . ?
N1 Cr2 O1 83.37(12) . . ?
N2 Cr2 O1 82.55(12) . . ?
O4 Cr2 O1 163.70(10) . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Cr2 118.1(3) . . ?
C1 N1 Cr2 124.6(3) . . ?
C10 N2 C6 119.6(3) . . ?
C10 N2 Cr2 124.1(2) . . ?
C6 N2 Cr2 116.3(3) . . ?
C17 O1 Cr2 129.6(2) . . ?
C17 O2 Mn1 133.2(3) . 2_676 ?
C17 O2 Cr1 133.2(3) . 2_676 ?
C19 O3 Cr1 132.6(2) . . ?
C19 O4 Cr2 131.1(2) . . ?
P1 O5 Mn1 117.63(15) . 2_676 ?
P1 O5 Cr1 117.63(15) . 2_676 ?
P1 O6 Cr1 118.68(15) . . ?
P1 O7 Cr2 118.04(13) . . ?
Cr2 O8 Mn1 126.68(15) . 2_676 ?
Cr2 O8 Cr1 126.68(15) . 2_676 ?
Cr2 O8 Cr1 126.23(16) . . ?
Mn1 O8 Cr1 94.90(11) 2_676 . ?
Cr1 O8 Cr1 94.90(11) 2_676 . ?
H1WD O1W H1WA 110.3 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H5WA O5W H5WC 109.5 . . ?
O6 P1 O5 112.83(15) . . ?
O6 P1 O7 110.42(16) . . ?
O5 P1 O7 110.07(17) . . ?
O6 P1 C11 112.2(2) . . ?
O5 P1 C11 106.5(2) . . ?
O7 P1 C11 104.47(17) . . ?
H4WD O4W H4WB 111.0 . . ?
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
C1 N1 1.366(5) . ?
C1 C2 1.384(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.317(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.336(5) . ?
C5 C6 1.459(6) . ?
C6 C7 1.359(6) . ?
C6 N2 1.368(5) . ?
C7 C8 1.384(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.350(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.336(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.442(7) . ?
C11 C16 1.529(6) . ?
C11 P1 1.792(5) . ?
C11 H11 0.9800 . ?
C12 C13 1.542(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.497(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.445(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.554(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O1 1.221(5) . ?
C17 O2 1.280(4) . ?
C17 C18 1.499(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O4 1.228(4) . ?
C19 O3 1.247(4) . ?
C19 C20 1.524(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Cr1 O8 1.929(3) 2_676 ?
Cr1 O8 1.931(3) . ?
Cr1 O2 1.968(3) 2_676 ?
Cr1 O3 1.973(2) . ?
Cr1 O6 2.102(3) . ?
Cr1 O5 2.109(3) 2_676 ?
Cr1 Cr1 2.8437(12) 2_676 ?
Cr1 Mn1 2.8437(12) 2_676 ?
Cr2 O8 1.835(3) . ?
Cr2 O7 1.882(2) . ?
Cr2 N1 2.025(3) . ?
Cr2 N2 2.056(3) . ?
Cr2 O4 2.174(3) . ?
Cr2 O1 2.188(3) . ?
O2 Mn1 1.968(3) 2_676 ?
O2 Cr1 1.968(3) 2_676 ?
O5 P1 1.526(3) . ?
O5 Mn1 2.109(3) 2_676 ?
O5 Cr1 2.109(3) 2_676 ?
O6 P1 1.519(3) . ?
O7 P1 1.547(3) . ?
O8 Mn1 1.929(3) 2_676 ?
O8 Cr1 1.929(3) 2_676 ?
O1W H1WD 0.8500 . ?
O1W H1WA 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WC 0.8500 . ?
O4W H4WD 0.8475 . ?
O4W H4WB 0.8500 . ?
