#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:14:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179959 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/53/7025375.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_7025375
loop_
_publ_author_name
'Inglis, Ross'
'Dalgarno, Scott J.'
'Brechin, Euan K.'
_publ_section_title
;
 A new family of Mn6 SMMs using phosphinate ligands
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4826
_journal_paper_doi               10.1039/b927303d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C74 H98 Mn6 N6 O26 P2'
_chemical_formula_weight         1879.16
_chemical_name_common            RI2317
_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                98.28(4)
_cell_angle_beta                 97.92(5)
_cell_angle_gamma                109.20(3)
_cell_formula_units_Z            1
_cell_length_a                   12.258(17)
_cell_length_b                   13.083(18)
_cell_length_c                   13.767(19)
_cell_measurement_temperature    100(2)
_cell_volume                     2022(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Nonius X8 Apex 2'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48036
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9544
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0382
_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)+(0.0412P)²+1.5393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                7562
_reflns_number_total             9544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927303d.txt
_cod_data_source_block           RI2317.CIF
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025375
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
Mn1 Mn -0.11006(3) 0.39456(3) 0.17099(2) 0.01099(9) Uani 1 1 d .
P1 P 0.28444(5) 0.58157(5) 0.31241(5) 0.01639(14) Uani 1 1 d .
O1 O -0.19884(13) 0.24566(13) 0.16260(12) 0.0142(3) Uani 1 1 d .
N1 N -0.00273(16) 0.34731(15) 0.09565(13) 0.0112(4) Uani 1 1 d .
C1 C -0.1506(2) 0.16884(19) 0.17283(17) 0.0142(5) Uani 1 1 d .
Mn2 Mn -0.06496(3) 0.65542(3) 0.23468(2) 0.01143(9) Uani 1 1 d .
O2 O 0.05054(13) 0.41983(12) 0.03696(11) 0.0120(3) Uani 1 1 d .
N2 N -0.18101(16) 0.54107(15) 0.28892(14) 0.0123(4) Uani 1 1 d .
C2 C -0.0442(2) 0.17187(19) 0.14287(17) 0.0144(5) Uani 1 1 d .
Mn3 Mn 0.10215(3) 0.57559(3) 0.09848(2) 0.01024(8) Uani 1 1 d .
O3 O -0.12169(14) 0.76012(13) 0.29383(12) 0.0155(3) Uani 1 1 d .
N3 N 0.12608(16) 0.73748(16) 0.13709(14) 0.0125(4) Uani 1 1 d .
C3 C -0.0043(2) 0.0846(2) 0.15574(18) 0.0182(5) Uani 1 1 d .
H3 H 0.0671 0.0856 0.1356 0.022 Uiso 1 1 calc R
O4 O -0.22460(13) 0.43662(13) 0.22977(12) 0.0142(3) Uani 1 1 d .
C4 C -0.0646(2) -0.0022(2) 0.19642(19) 0.0221(5) Uani 1 1 d .
H4 H -0.0351 -0.0597 0.2047 0.026 Uiso 1 1 calc R
O5 O 0.20332(13) 0.60918(12) 0.00352(11) 0.0121(3) Uani 1 1 d .
C5 C -0.1694(2) -0.0042(2) 0.22518(19) 0.0219(5) Uani 1 1 d .
H5 H -0.2127 -0.0642 0.2523 0.026 Uiso 1 1 calc R
O6 O 0.03802(13) 0.76276(13) 0.17494(12) 0.0138(3) Uani 1 1 d .
C6 C -0.2109(2) 0.0800(2) 0.21479(18) 0.0195(5) Uani 1 1 d .
H6 H -0.2817 0.0781 0.2364 0.023 Uiso 1 1 calc R
O7 O -0.01652(13) 0.54280(12) 0.17405(11) 0.0114(3) Uani 1 1 d .
C7 C 0.02128(19) 0.25741(19) 0.09273(16) 0.0133(5) Uani 1 1 d .
O8 O 0.24303(14) 0.57683(14) 0.20305(12) 0.0175(4) Uani 1 1 d .
C8 C 0.1180(2) 0.2436(2) 0.04225(18) 0.0168(5) Uani 1 1 d .
H8A H 0.1176 0.2751 -0.0190 0.020 Uiso 1 1 calc R
H8B H 0.1047 0.1640 0.0223 0.020 Uiso 1 1 calc R
O9 O 0.19430(14) 0.56219(14) 0.37847(12) 0.0176(4) Uani 1 1 d .
C9 C 0.2367(2) 0.3019(2) 0.1132(2) 0.0251(6) Uani 1 1 d .
H9A H 0.2508 0.3810 0.1311 0.038 Uiso 1 1 calc R
H9B H 0.2992 0.2912 0.0802 0.038 Uiso 1 1 calc R
H9C H 0.2366 0.2710 0.1739 0.038 Uiso 1 1 calc R
O10 O 0.06977(14) 0.69420(13) 0.37464(12) 0.0178(4) Uani 1 1 d D
C10 C -0.1446(2) 0.7642(2) 0.38630(17) 0.0164(5) Uani 1 1 d .
O11 O -0.00954(14) 0.39509(14) 0.31509(12) 0.0174(4) Uani 1 1 d D
C11 C -0.1943(2) 0.6687(2) 0.42526(17) 0.0162(5) Uani 1 1 d .
O12 O -0.22096(14) 0.60044(14) 0.10090(12) 0.0163(3) Uani 1 1 d D
C12 C -0.2134(2) 0.6823(2) 0.52388(18) 0.0224(5) Uani 1 1 d .
H12 H -0.2469 0.6188 0.5507 0.027 Uiso 1 1 calc R
O13 O -0.4104(2) 0.1895(2) 0.2507(2) 0.0656(8) Uani 1 1 d .
H13S H -0.3579 0.2129 0.2177 0.079 Uiso 1 1 calc R
C13 C -0.1847(3) 0.7857(2) 0.5825(2) 0.0309(7) Uani 1 1 d .
H13 H -0.1963 0.7931 0.6496 0.037 Uiso 1 1 calc R
C14 C -0.1390(3) 0.8782(2) 0.5432(2) 0.0320(7) Uani 1 1 d .
H14 H -0.1208 0.9495 0.5829 0.038 Uiso 1 1 calc R
C15 C -0.1195(2) 0.8680(2) 0.4465(2) 0.0248(6) Uani 1 1 d .
H15 H -0.0884 0.9327 0.4204 0.030 Uiso 1 1 calc R
C16 C -0.22948(19) 0.55695(19) 0.36555(17) 0.0136(5) Uani 1 1 d .
C17 C -0.3224(2) 0.4634(2) 0.39110(18) 0.0177(5) Uani 1 1 d .
H17A H -0.3000 0.4605 0.4623 0.021 Uiso 1 1 calc R
H17B H -0.3277 0.3929 0.3496 0.021 Uiso 1 1 calc R
C18 C -0.4431(2) 0.4764(3) 0.3733(2) 0.0348(7) Uani 1 1 d .
H18A H -0.4375 0.5471 0.4128 0.052 Uiso 1 1 calc R
H18B H -0.5011 0.4158 0.3936 0.052 Uiso 1 1 calc R
H18C H -0.4678 0.4745 0.3020 0.052 Uiso 1 1 calc R
C19 C 0.30424(19) 0.69869(19) 0.03042(17) 0.0130(5) Uani 1 1 d .
C20 C 0.3074(2) 0.8024(2) 0.07927(18) 0.0171(5) Uani 1 1 d .
C21 C 0.4122(2) 0.8934(2) 0.0944(2) 0.0232(6) Uani 1 1 d .
H21 H 0.4138 0.9644 0.1238 0.028 Uiso 1 1 calc R
C22 C 0.5131(2) 0.8828(2) 0.0679(2) 0.0253(6) Uani 1 1 d .
H22 H 0.5837 0.9454 0.0796 0.030 Uiso 1 1 calc R
C23 C 0.5098(2) 0.7798(2) 0.0242(2) 0.0260(6) Uani 1 1 d .
H23 H 0.5794 0.7711 0.0076 0.031 Uiso 1 1 calc R
C24 C 0.4066(2) 0.6894(2) 0.0043(2) 0.0209(5) Uani 1 1 d .
H24 H 0.4055 0.6196 -0.0277 0.025 Uiso 1 1 calc R
C25 C 0.2060(2) 0.81943(19) 0.11521(18) 0.0164(5) Uani 1 1 d .
C26 C 0.1974(2) 0.9323(2) 0.1297(2) 0.0226(5) Uani 1 1 d .
H26A H 0.1141 0.9250 0.1093 0.027 Uiso 1 1 calc R
H26B H 0.2433 0.9756 0.0860 0.027 Uiso 1 1 calc R
C27 C 0.2432(3) 0.9938(2) 0.2375(2) 0.0297(6) Uani 1 1 d .
H27A H 0.1928 0.9552 0.2801 0.044 Uiso 1 1 calc R
H27B H 0.2423 1.0691 0.2429 0.044 Uiso 1 1 calc R
H27C H 0.3240 0.9970 0.2593 0.044 Uiso 1 1 calc R
C28 C 0.4018(2) 0.7111(2) 0.36552(19) 0.0229(6) Uani 1 1 d .
C29 C 0.4241(3) 0.7559(2) 0.4677(2) 0.0323(7) Uani 1 1 d .
H29 H 0.3771 0.7178 0.5098 0.039 Uiso 1 1 calc R
C30 C 0.5149(3) 0.8558(3) 0.5077(2) 0.0474(9) Uani 1 1 d .
H30 H 0.5310 0.8855 0.5775 0.057 Uiso 1 1 calc R
C31 C 0.5817(3) 0.9121(3) 0.4469(3) 0.0553(10) Uani 1 1 d .
H31 H 0.6444 0.9802 0.4751 0.066 Uiso 1 1 calc R
C32 C 0.5585(3) 0.8707(3) 0.3455(3) 0.0533(10) Uani 1 1 d .
H32 H 0.6034 0.9115 0.3037 0.064 Uiso 1 1 calc R
C33 C 0.4696(2) 0.7697(3) 0.3044(2) 0.0361(7) Uani 1 1 d .
H33 H 0.4550 0.7404 0.2347 0.043 Uiso 1 1 calc R
C34 C 0.1473(2) 0.8041(2) 0.4213(2) 0.0258(6) Uani 1 1 d .
H34A H 0.2140 0.8258 0.3873 0.039 Uiso 1 1 calc R
H34B H 0.1765 0.8065 0.4919 0.039 Uiso 1 1 calc R
H34C H 0.1045 0.8552 0.4168 0.039 Uiso 1 1 calc R
C35 C -0.0622(2) 0.3569(2) 0.39590(19) 0.0251(6) Uani 1 1 d .
H35A H -0.1382 0.2970 0.3689 0.038 Uiso 1 1 calc R
H35B H -0.0746 0.4180 0.4375 0.038 Uiso 1 1 calc R
H35C H -0.0100 0.3297 0.4367 0.038 Uiso 1 1 calc R
C36 C -0.3347(2) 0.5988(2) 0.1146(2) 0.0227(6) Uani 1 1 d .
H36A H -0.3680 0.5415 0.1519 0.034 Uiso 1 1 calc R
H36B H -0.3865 0.5828 0.0491 0.034 Uiso 1 1 calc R
H36C H -0.3278 0.6710 0.1521 0.034 Uiso 1 1 calc R
C37 C -0.5060(3) 0.2221(3) 0.2201(3) 0.0550(10) Uani 1 1 d .
H37A H -0.5474 0.2280 0.2754 0.083 Uiso 1 1 calc R
H37B H -0.5602 0.1670 0.1628 0.083 Uiso 1 1 calc R
H37C H -0.4769 0.2939 0.2007 0.083 Uiso 1 1 calc R
H1S H 0.3337 0.5024 0.3175 0.066 Uiso 1 1 d R
H12S H -0.2296 0.5428 0.0651 0.066 Uiso 1 1 d RD
H11S H 0.0530 0.4419 0.3360 0.066 Uiso 1 1 d RD
H10S H 0.1070 0.6534 0.3766 0.066 Uiso 1 1 d RD
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
O1 Mn1 O7 177.00(7) . .
O1 Mn1 O4 90.08(11) . .
O7 Mn1 O4 92.70(11) . .
O1 Mn1 N1 88.79(11) . .
O7 Mn1 N1 88.33(11) . .
O4 Mn1 N1 173.75(7) . .
O1 Mn1 O11 88.85(9) . .
O7 Mn1 O11 92.13(9) . .
O4 Mn1 O11 93.48(11) . .
N1 Mn1 O11 92.64(12) . .
O1 Mn1 O5 92.28(8) . 2_565
O7 Mn1 O5 86.39(8) . 2_565
O4 Mn1 O5 93.89(11) . 2_565
N1 Mn1 O5 80.02(11) . 2_565
O11 Mn1 O5 172.54(6) . 2_565
O1 Mn1 Mn2 151.69(7) . .
O7 Mn1 Mn2 31.14(7) . .
O4 Mn1 Mn2 61.63(6) . .
N1 Mn1 Mn2 119.43(7) . .
O11 Mn1 Mn2 91.75(7) . .
O5 Mn1 Mn2 90.75(7) 2_565 .
O8 P1 O9 118.11(13) . .
O8 P1 C28 109.42(13) . .
O9 P1 C28 109.03(14) . .
O8 P1 H1S 107.1 . .
O9 P1 H1S 106.8 . .
C28 P1 H1S 105.7 . .
C1 O1 Mn1 123.23(17) . .
C7 N1 O2 117.14(19) . .
C7 N1 Mn1 128.33(16) . .
O2 N1 Mn1 114.50(15) . .
O1 C1 C6 117.5(2) . .
O1 C1 C2 123.6(2) . .
C6 C1 C2 118.8(2) . .
O3 Mn2 O7 176.56(7) . .
O3 Mn2 O6 91.51(12) . .
O7 Mn2 O6 91.40(12) . .
O3 Mn2 N2 88.38(13) . .
O7 Mn2 N2 88.60(13) . .
O6 Mn2 N2 176.16(7) . .
O3 Mn2 O10 89.35(11) . .
O7 Mn2 O10 92.33(10) . .
O6 Mn2 O10 93.18(11) . .
N2 Mn2 O10 90.66(12) . .
O3 Mn2 O12 89.64(11) . .
O7 Mn2 O12 88.30(10) . .
O6 Mn2 O12 94.36(11) . .
N2 Mn2 O12 81.80(11) . .
O10 Mn2 O12 172.42(6) . .
O3 Mn2 Mn1 145.56(7) . .
O7 Mn2 Mn1 31.14(6) . .
O6 Mn2 Mn1 121.30(8) . .
N2 Mn2 Mn1 58.15(9) . .
O10 Mn2 Mn1 98.20(6) . .
O12 Mn2 Mn1 78.54(6) . .
N1 O2 Mn3 114.98(15) . .
N1 O2 Mn3 109.21(14) . 2_565
Mn3 O2 Mn3 95.71(9) . 2_565
C16 N2 O4 116.94(19) . .
C16 N2 Mn2 127.65(18) . .
O4 N2 Mn2 114.83(15) . .
C3 C2 C1 118.0(2) . .
C3 C2 C7 119.0(2) . .
C1 C2 C7 122.9(2) . .
O7 Mn3 O5 170.37(6) . .
O7 Mn3 O2 89.64(8) . .
O5 Mn3 O2 89.23(9) . .
O7 Mn3 N3 89.20(8) . .
O5 Mn3 N3 89.70(8) . .
O2 Mn3 N3 166.69(7) . .
O7 Mn3 O8 99.46(13) . .
O5 Mn3 O8 90.18(13) . .
O2 Mn3 O8 96.13(9) . .
N3 Mn3 O8 97.14(9) . .
O7 Mn3 O2 86.40(13) . 2_565
O5 Mn3 O2 83.97(12) . 2_565
O2 Mn3 O2 84.29(9) . 2_565
N3 Mn3 O2 82.40(8) . 2_565
O8 Mn3 O2 174.13(6) . 2_565
C10 O3 Mn2 122.44(15) . .
C25 N3 O6 115.5(2) . .
C25 N3 Mn3 126.60(17) . .
O6 N3 Mn3 116.89(13) . .
C4 C3 C2 122.5(2) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
N2 O4 Mn1 114.09(14) . .
C3 C4 C5 118.8(2) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C19 O5 Mn3 119.06(16) . .
C19 O5 Mn1 107.62(14) . 2_565
Mn3 O5 Mn1 117.70(12) . 2_565
C6 C5 C4 120.5(2) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
N3 O6 Mn2 118.13(15) . .
C5 C6 C1 121.3(2) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
Mn3 O7 Mn2 120.58(10) . .
Mn3 O7 Mn1 120.68(9) . .
Mn2 O7 Mn1 117.73(12) . .
N1 C7 C2 119.1(2) . .
N1 C7 C8 120.2(2) . .
C2 C7 C8 120.7(2) . .
P1 O8 Mn3 143.72(11) . .
C7 C8 C9 110.0(2) . .
C7 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C34 O10 Mn2 123.25(15) . .
C34 O10 H10S 108.4 . .
Mn2 O10 H10S 115.1 . .
O3 C10 C15 118.2(2) . .
O3 C10 C11 123.1(2) . .
C15 C10 C11 118.7(2) . .
C35 O11 Mn1 123.82(17) . .
C35 O11 H11S 110.3 . .
Mn1 O11 H11S 119.0 . .
C12 C11 C10 118.5(2) . .
C12 C11 C16 119.1(2) . .
C10 C11 C16 122.3(2) . .
C36 O12 Mn2 121.17(17) . .
C36 O12 H12S 107.6 . .
Mn2 O12 H12S 113.7 . .
C13 C12 C11 121.5(2) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C37 O13 H13S 109.5 . .
C12 C13 C14 119.6(3) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C15 120.5(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 121.1(2) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
N2 C16 C11 119.2(2) . .
N2 C16 C17 120.9(2) . .
C11 C16 C17 119.9(2) . .
C16 C17 C18 111.5(2) . .
C16 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
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 . .
O5 C19 C24 118.8(2) . .
O5 C19 C20 122.1(2) . .
C24 C19 C20 118.9(2) . .
C21 C20 C19 118.5(2) . .
C21 C20 C25 118.4(2) . .
C19 C20 C25 123.1(2) . .
C22 C21 C20 121.7(3) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C23 C22 C21 118.9(2) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C24 C23 C22 120.7(2) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C19 121.1(3) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
N3 C25 C20 119.8(2) . .
N3 C25 C26 120.3(2) . .
C20 C25 C26 119.9(2) . .
C25 C26 C27 111.9(2) . .
C25 C26 H26A 109.2 . .
C27 C26 H26A 109.2 . .
C25 C26 H26B 109.2 . .
C27 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C33 C28 C29 119.2(3) . .
C33 C28 P1 120.2(2) . .
C29 C28 P1 120.5(2) . .
C30 C29 C28 119.9(3) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.3(3) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.5(3) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C31 C32 C33 120.1(3) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C28 120.0(3) . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
O10 C34 H34A 109.5 . .
O10 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O10 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O11 C35 H35A 109.5 . .
O11 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O11 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O12 C36 H36A 109.5 . .
O12 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O12 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O13 C37 H37A 109.5 . .
O13 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O13 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.870(3) .
Mn1 O7 1.892(3) .
Mn1 O4 1.903(3) .
Mn1 N1 1.979(3) .
Mn1 O11 2.184(3) .
Mn1 O5 2.501(4) 2_565
Mn1 Mn2 3.238(5) .
P1 O8 1.507(3) .
P1 O9 1.507(2) .
P1 C28 1.796(3) .
P1 H1S 1.3646 .
O1 C1 1.337(3) .
N1 C7 1.300(3) .
N1 O2 1.392(3) .
C1 C6 1.406(3) .
C1 C2 1.411(4) .
Mn2 O3 1.867(2) .
Mn2 O7 1.892(2) .
Mn2 O6 1.922(2) .
Mn2 N2 2.008(3) .
Mn2 O10 2.233(3) .
Mn2 O12 2.304(3) .
O2 Mn3 1.944(3) .
O2 Mn3 2.475(3) 2_565
N2 C16 1.304(3) .
N2 O4 1.377(3) .
C2 C3 1.406(3) .
C2 C7 1.469(3) .
Mn3 O7 1.876(2) .
Mn3 O5 1.922(3) .
Mn3 N3 2.020(3) .
Mn3 O8 2.084(3) .
Mn3 O2 2.475(3) 2_565
O3 C10 1.338(3) .
N3 C25 1.298(3) .
N3 O6 1.373(3) .
C3 C4 1.377(4) .
C3 H3 0.9500 .
C4 C5 1.389(4) .
C4 H4 0.9500 .
O5 C19 1.355(3) .
O5 Mn1 2.501(4) 2_565
C5 C6 1.373(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.501(4) .
C8 C9 1.522(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O10 C34 1.432(3) .
O10 H10S 0.8086 .
C10 C15 1.399(4) .
C10 C11 1.415(4) .
O11 C35 1.432(3) .
O11 H11S 0.7906 .
C11 C12 1.405(4) .
C11 C16 1.464(4) .
O12 C36 1.426(3) .
O12 H12S 0.8054 .
C12 C13 1.378(4) .
C12 H12 0.9500 .
O13 C37 1.406(4) .
O13 H13S 0.8400 .
C13 C14 1.378(4) .
C13 H13 0.9500 .
C14 C15 1.380(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.496(3) .
C17 C18 1.535(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.390(4) .
C19 C20 1.410(4) .
C20 C21 1.400(4) .
C20 C25 1.470(4) .
C21 C22 1.381(4) .
C21 H21 0.9500 .
C22 C23 1.380(4) .
C22 H22 0.9500 .
C23 C24 1.379(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.502(4) .
C26 C27 1.515(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C33 1.395(4) .
C28 C29 1.396(4) .
C29 C30 1.385(4) .
C29 H29 0.9500 .
C30 C31 1.371(5) .
C30 H30 0.9500 .
C31 C32 1.376(5) .
C31 H31 0.9500 .
C32 C33 1.386(5) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
