#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000438.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_7000438
loop_
_publ_author_name
'Wang, Mei'
'Ma, Chengbing'
'Wen, Huimin'
'Chen, Changneng'
_publ_section_title
;
 Synthesis and characterization of a series of manganese phosphonate
 complexes with various valences and nuclearity
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              994
_journal_page_last               1003
_journal_paper_doi               10.1039/b814794a
_journal_year                    2009
_chemical_formula_sum            'C34 H40 Mn N4 O8 P2'
_chemical_formula_weight         749.58
_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                102.498(2)
_cell_angle_beta                 95.578(3)
_cell_angle_gamma                116.083(4)
_cell_formula_units_Z            2
_cell_length_a                   10.714(4)
_cell_length_b                   11.028(5)
_cell_length_c                   17.550(7)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.14
_cell_volume                     1774.0(13)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14058
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  .982
_exptl_absorpt_correction_T_min  .886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             782
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_gt           0.0531
_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)+(0.0536P)²+0.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                5451
_reflns_number_total             8047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814794a.txt
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1774.1(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000438
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0901
#END Tags that were not found in dictionaries
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 0.02862(4) 0.20725(4) 0.25338(2) 0.02710(12) Uani 1 1 d . . .
P1 P -0.05423(7) 0.29591(8) 0.43237(4) 0.02809(17) Uani 1 1 d . . .
P2 P -0.22793(7) 0.28469(8) 0.18768(4) 0.02912(17) Uani 1 1 d . . .
N1 N -0.0353(2) -0.0270(2) 0.22398(13) 0.0321(5) Uani 1 1 d . . .
N2 N 0.1109(2) 0.1469(3) 0.14008(13) 0.0322(5) Uani 1 1 d . . .
N3 N 0.2466(2) 0.2626(3) 0.32989(14) 0.0340(5) Uani 1 1 d . . .
N4 N 0.1889(2) 0.4412(3) 0.26755(14) 0.0351(6) Uani 1 1 d . . .
O1 O -0.0468(2) 0.1992(2) 0.36010(11) 0.0360(5) Uani 1 1 d . . .
O2 O 0.10239(19) 0.3998(2) 0.48199(11) 0.0396(5) Uani 1 1 d . . .
H2A H 0.1035 0.4673 0.5134 0.059 Uiso 1 1 calc R . .
O3 O -0.1298(2) 0.3784(2) 0.41461(11) 0.0334(4) Uani 1 1 d . . .
O4 O -0.1418(2) 0.2077(2) 0.18894(11) 0.0371(5) Uani 1 1 d . . .
O5 O -0.2216(2) 0.3493(2) 0.12048(11) 0.0413(5) Uani 1 1 d . . .
O6 O -0.1736(2) 0.4101(2) 0.26811(11) 0.0390(5) Uani 1 1 d . . .
H6A H -0.1665 0.3807 0.3066 0.058 Uiso 1 1 calc R . .
O7 O -0.4132(3) 0.3263(4) 0.00955(17) 0.0838(10) Uani 1 1 d . . .
H7A H -0.3410 0.3441 0.0406 0.126 Uiso 1 1 calc R . .
O8 O -0.2585(4) 0.4617(5) -0.0448(2) 0.1430(19) Uani 1 1 d . . .
C1 C 0.1764(3) 0.2303(4) 0.09653(17) 0.0402(7) Uani 1 1 d . . .
H1A H 0.1917 0.3228 0.1108 0.048 Uiso 1 1 calc R . .
C2 C 0.2231(3) 0.1837(4) 0.02982(19) 0.0529(10) Uani 1 1 d . . .
H2B H 0.2683 0.2451 0.0006 0.063 Uiso 1 1 calc R . .
C3 C 0.2028(3) 0.0508(4) 0.00790(18) 0.0524(10) Uani 1 1 d . . .
H3B H 0.2343 0.0204 -0.0362 0.063 Uiso 1 1 calc R . .
C4 C 0.1339(3) -0.0422(4) 0.05175(17) 0.0421(8) Uani 1 1 d . . .
C5 C 0.1062(4) -0.1866(4) 0.0325(2) 0.0554(10) Uani 1 1 d . . .
H5B H 0.1394 -0.2209 -0.0097 0.066 Uiso 1 1 calc R . .
C6 C 0.0337(4) -0.2727(4) 0.0738(2) 0.0575(10) Uani 1 1 d . . .
H6B H 0.0161 -0.3660 0.0594 0.069 Uiso 1 1 calc R . .
C7 C -0.0173(3) -0.2227(3) 0.14019(19) 0.0435(8) Uani 1 1 d . . .
C8 C -0.0968(4) -0.3096(4) 0.1842(2) 0.0558(10) Uani 1 1 d . . .
H8A H -0.1180 -0.4039 0.1713 0.067 Uiso 1 1 calc R . .
C9 C -0.1427(4) -0.2553(4) 0.2459(2) 0.0569(9) Uani 1 1 d . . .
H9A H -0.1949 -0.3117 0.2757 0.068 Uiso 1 1 calc R . .
C10 C -0.1099(3) -0.1132(3) 0.26383(19) 0.0453(8) Uani 1 1 d . . .
H10A H -0.1422 -0.0773 0.3059 0.054 Uiso 1 1 calc R . .
C11 C 0.0101(3) -0.0811(3) 0.16231(16) 0.0326(6) Uani 1 1 d . . .
C12 C 0.0887(3) 0.0115(3) 0.11752(16) 0.0322(6) Uani 1 1 d . . .
C13 C 0.2749(3) 0.1762(4) 0.36119(19) 0.0454(8) Uani 1 1 d . . .
H13A H 0.2022 0.0846 0.3518 0.055 Uiso 1 1 calc R . .
C14 C 0.4074(4) 0.2143(4) 0.4077(2) 0.0536(9) Uani 1 1 d . . .
H14A H 0.4221 0.1494 0.4281 0.064 Uiso 1 1 calc R . .
C15 C 0.5142(3) 0.3482(4) 0.42229(19) 0.0507(9) Uani 1 1 d . . .
H15A H 0.6030 0.3756 0.4530 0.061 Uiso 1 1 calc R . .
C16 C 0.4906(3) 0.4445(3) 0.39128(17) 0.0399(7) Uani 1 1 d . . .
C17 C 0.5970(3) 0.5851(4) 0.4026(2) 0.0534(9) Uani 1 1 d . . .
H17A H 0.6877 0.6165 0.4325 0.064 Uiso 1 1 calc R . .
C18 C 0.5699(3) 0.6739(4) 0.3711(2) 0.0548(10) Uani 1 1 d . . .
H18A H 0.6417 0.7657 0.3798 0.066 Uiso 1 1 calc R . .
C19 C 0.4315(3) 0.6294(3) 0.32413(19) 0.0420(7) Uani 1 1 d . . .
C20 C 0.3979(4) 0.7172(4) 0.2890(2) 0.0503(9) Uani 1 1 d . . .
H20A H 0.4663 0.8100 0.2967 0.060 Uiso 1 1 calc R . .
C21 C 0.2653(4) 0.6667(4) 0.2437(2) 0.0491(8) Uani 1 1 d . . .
H21A H 0.2430 0.7235 0.2191 0.059 Uiso 1 1 calc R . .
C22 C 0.1630(3) 0.5276(3) 0.23480(19) 0.0424(7) Uani 1 1 d . . .
H22A H 0.0723 0.4942 0.2043 0.051 Uiso 1 1 calc R . .
C23 C 0.3225(3) 0.4912(3) 0.31164(16) 0.0329(6) Uani 1 1 d . . .
C24 C 0.3526(3) 0.3961(3) 0.34496(16) 0.0323(6) Uani 1 1 d . . .
C25 C -0.1435(3) 0.1916(3) 0.49668(17) 0.0391(7) Uani 1 1 d . . .
C26 C -0.1451(5) 0.2849(4) 0.5736(2) 0.0735(13) Uani 1 1 d . . .
H26A H -0.1927 0.2276 0.6064 0.110 Uiso 1 1 calc R . .
H26B H -0.1946 0.3350 0.5613 0.110 Uiso 1 1 calc R . .
H26C H -0.0491 0.3511 0.6019 0.110 Uiso 1 1 calc R . .
C27 C -0.2981(4) 0.0859(4) 0.4513(2) 0.0691(12) Uani 1 1 d . . .
H27A H -0.3466 0.0301 0.4845 0.104 Uiso 1 1 calc R . .
H27B H -0.2976 0.0254 0.4031 0.104 Uiso 1 1 calc R . .
H27C H -0.3465 0.1365 0.4381 0.104 Uiso 1 1 calc R . .
C28 C -0.0688(5) 0.1082(5) 0.5147(3) 0.0766(13) Uani 1 1 d . . .
H28A H -0.1157 0.0530 0.5486 0.115 Uiso 1 1 calc R . .
H28B H 0.0287 0.1721 0.5414 0.115 Uiso 1 1 calc R . .
H28C H -0.0723 0.0468 0.4656 0.115 Uiso 1 1 calc R . .
C29 C -0.4112(3) 0.1640(3) 0.18643(16) 0.0351(7) Uani 1 1 d . . .
C30 C -0.4741(3) 0.0467(4) 0.10669(19) 0.0536(9) Uani 1 1 d . . .
H30A H -0.5710 -0.0178 0.1051 0.080 Uiso 1 1 calc R . .
H30B H -0.4194 -0.0029 0.1017 0.080 Uiso 1 1 calc R . .
H30C H -0.4713 0.0874 0.0633 0.080 Uiso 1 1 calc R . .
C31 C -0.4153(3) 0.1000(4) 0.2559(2) 0.0516(9) Uani 1 1 d . . .
H31A H -0.5123 0.0366 0.2551 0.077 Uiso 1 1 calc R . .
H31B H -0.3746 0.1740 0.3056 0.077 Uiso 1 1 calc R . .
H31C H -0.3617 0.0493 0.2507 0.077 Uiso 1 1 calc R . .
C32 C -0.4978(3) 0.2445(4) 0.1937(2) 0.0565(10) Uani 1 1 d . . .
H32A H -0.5946 0.1811 0.1931 0.085 Uiso 1 1 calc R . .
H32B H -0.4957 0.2833 0.1496 0.085 Uiso 1 1 calc R . .
H32C H -0.4573 0.3195 0.2430 0.085 Uiso 1 1 calc R . .
C33 C -0.3788(4) 0.3919(5) -0.0426(2) 0.0586(10) Uani 1 1 d . . .
C34 C -0.5006(5) 0.3702(6) -0.1022(2) 0.0791(14) Uani 1 1 d . . .
H34A H -0.4655 0.4135 -0.1429 0.119 Uiso 1 1 calc R . .
H34B H -0.5527 0.4122 -0.0761 0.119 Uiso 1 1 calc R . .
H34C H -0.5622 0.2710 -0.1261 0.119 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'
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'
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
O4 Mn1 O1 96.50(8) . . ?
O4 Mn1 N1 102.92(8) . . ?
O1 Mn1 N1 90.08(8) . . ?
O4 Mn1 N4 95.68(9) . . ?
O1 Mn1 N4 107.76(8) . . ?
N1 Mn1 N4 152.61(9) . . ?
O4 Mn1 N3 166.72(9) . . ?
O1 Mn1 N3 86.04(8) . . ?
N1 Mn1 N3 90.08(9) . . ?
N4 Mn1 N3 71.18(9) . . ?
O4 Mn1 N2 93.79(8) . . ?
O1 Mn1 N2 160.77(8) . . ?
N1 Mn1 N2 71.76(9) . . ?
N4 Mn1 N2 87.26(9) . . ?
N3 Mn1 N2 87.66(8) . . ?
O1 P1 O3 115.18(11) . . ?
O1 P1 O2 107.96(11) . . ?
O3 P1 O2 110.23(12) . . ?
O1 P1 C25 108.56(14) . . ?
O3 P1 C25 108.80(13) . . ?
O2 P1 C25 105.68(13) . . ?
O5 P2 O4 114.85(12) . . ?
O5 P2 O6 106.36(12) . . ?
O4 P2 O6 110.16(11) . . ?
O5 P2 C29 110.71(13) . . ?
O4 P2 C29 108.44(14) . . ?
O6 P2 C29 105.96(12) . . ?
C10 N1 C11 117.6(3) . . ?
C10 N1 Mn1 125.1(2) . . ?
C11 N1 Mn1 117.29(19) . . ?
C1 N2 C12 117.6(3) . . ?
C1 N2 Mn1 126.9(2) . . ?
C12 N2 Mn1 115.48(18) . . ?
C13 N3 C24 117.4(3) . . ?
C13 N3 Mn1 125.8(2) . . ?
C24 N3 Mn1 116.79(19) . . ?
C22 N4 C23 117.7(3) . . ?
C22 N4 Mn1 125.9(2) . . ?
C23 N4 Mn1 116.31(19) . . ?
P1 O1 Mn1 139.76(13) . . ?
P1 O2 H2A 109.5 . . ?
P2 O4 Mn1 143.92(12) . . ?
P2 O6 H6A 109.5 . . ?
C33 O7 H7A 109.5 . . ?
N2 C1 C2 122.3(3) . . ?
N2 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2B 119.9 . . ?
C1 C2 H2B 119.9 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3B 120.0 . . ?
C4 C3 H3B 120.0 . . ?
C3 C4 C12 116.7(3) . . ?
C3 C4 C5 124.0(3) . . ?
C12 C4 C5 119.3(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5B 119.2 . . ?
C4 C5 H5B 119.2 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6B 119.6 . . ?
C7 C6 H6B 119.6 . . ?
C8 C7 C11 117.3(3) . . ?
C8 C7 C6 123.0(3) . . ?
C11 C7 C6 119.7(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N1 C10 C9 123.5(3) . . ?
N1 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N1 C11 C7 122.9(3) . . ?
N1 C11 C12 117.9(3) . . ?
C7 C11 C12 119.3(3) . . ?
N2 C12 C4 123.2(3) . . ?
N2 C12 C11 117.4(2) . . ?
C4 C12 C11 119.4(3) . . ?
N3 C13 C14 124.0(3) . . ?
N3 C13 H13A 118.0 . . ?
C14 C13 H13A 118.0 . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C17 123.5(3) . . ?
C15 C16 C24 117.2(3) . . ?
C17 C16 C24 119.3(3) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C23 117.2(3) . . ?
C20 C19 C18 123.4(3) . . ?
C23 C19 C18 119.5(3) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N4 C22 C21 123.4(3) . . ?
N4 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N4 C23 C19 122.8(3) . . ?
N4 C23 C24 117.9(3) . . ?
C19 C23 C24 119.3(3) . . ?
N3 C24 C16 122.7(3) . . ?
N3 C24 C23 117.8(2) . . ?
C16 C24 C23 119.5(3) . . ?
C26 C25 C28 110.5(3) . . ?
C26 C25 C27 109.2(3) . . ?
C28 C25 C27 108.2(3) . . ?
C26 C25 P1 111.1(2) . . ?
C28 C25 P1 109.3(2) . . ?
C27 C25 P1 108.5(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 109.8(3) . . ?
C31 C29 C32 110.0(3) . . ?
C30 C29 C32 109.3(3) . . ?
C31 C29 P2 109.8(2) . . ?
C30 C29 P2 108.5(2) . . ?
C32 C29 P2 109.3(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 O7 122.5(4) . . ?
O8 C33 C34 122.6(4) . . ?
O7 C33 C34 114.9(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 O4 2.055(2) . ?
Mn1 O1 2.115(2) . ?
Mn1 N1 2.282(3) . ?
Mn1 N4 2.326(3) . ?
Mn1 N3 2.327(2) . ?
Mn1 N2 2.336(2) . ?
P1 O1 1.504(2) . ?
P1 O3 1.517(2) . ?
P1 O2 1.575(2) . ?
P1 C25 1.821(3) . ?
P2 O5 1.497(2) . ?
P2 O4 1.505(2) . ?
P2 O6 1.591(2) . ?
P2 C29 1.819(3) . ?
N1 C10 1.326(4) . ?
N1 C11 1.357(3) . ?
N2 C1 1.328(4) . ?
N2 C12 1.363(4) . ?
N3 C13 1.322(4) . ?
N3 C24 1.353(4) . ?
N4 C22 1.323(4) . ?
N4 C23 1.364(4) . ?
O2 H2A 0.8200 . ?
O6 H6A 0.8200 . ?
O7 C33 1.270(4) . ?
O7 H7A 0.8200 . ?
O8 C33 1.185(5) . ?
C1 C2 1.402(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.343(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.406(5) . ?
C3 H3B 0.9300 . ?
C4 C12 1.408(4) . ?
C4 C5 1.439(5) . ?
C5 C6 1.337(5) . ?
C5 H5B 0.9300 . ?
C6 C7 1.440(5) . ?
C6 H6B 0.9300 . ?
C7 C8 1.404(5) . ?
C7 C11 1.410(4) . ?
C8 C9 1.362(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.400(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.446(4) . ?
C13 C14 1.400(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.359(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.396(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.418(5) . ?
C16 C24 1.420(4) . ?
C17 C18 1.343(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.437(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.403(5) . ?
C19 C23 1.406(4) . ?
C20 C21 1.361(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.402(4) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.439(4) . ?
C25 C26 1.517(4) . ?
C25 C28 1.520(5) . ?
C25 C27 1.543(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.531(4) . ?
C29 C30 1.534(4) . ?
C29 C32 1.538(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.486(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
