#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123811.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_7123811
loop_
_publ_author_name
'Blay, Gonzalo'
'Fernandez, Isabel'
'Gimenez, Tomas'
'Lloret, F.'
'Munoz, M. C.'
'Pardo, Emilio'
'Pedro, Jose R.'
'Ruiz, Rafael'
_publ_section_title
;
 Alkane oxidation by a carboxylate-bridged dimanganese(III) complex
;
_journal_name_full               'Chemical Communications'
_journal_page_first              2102
_journal_page_last               2103
_journal_paper_doi               10.1039/B105132F
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C70 H63 Mn2 N5 O18 P2'
_chemical_formula_weight         1434.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.04(3)
_cell_angle_beta                 79.94(3)
_cell_angle_gamma                80.84(3)
_cell_formula_units_Z            2
_cell_length_a                   13.099(3)
_cell_length_b                   15.446(3)
_cell_length_c                   17.687(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     3348.0(14)
_computing_molecular_graphics    ZORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf CAD-4'
_diffrn_measurement_method       '? - 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11665
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   scan
_exptl_crystal_colour            red-brick
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.805
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0016(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1969P)²+15.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.3134
_reflns_number_gt                7556
_reflns_number_total             11665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Chem-Comm-2001-20-2102.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         717.04
_cod_original_formula_units_Z            4
_cod_original_cell_volume        3348.0(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35 H31.50 Mn N2.50 O9 P'
_cod_database_code               7123811
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
Mn2 Mn 0.43342(9) 0.11978(8) 0.31773(6) 0.0505(3) Uani 1 1 d . . .
O12 O 0.3962(6) 0.0692(6) 0.4366(4) 0.095(3) Uani 1 1 d . . .
N3 N 0.4551(5) 0.1315(6) 0.2073(4) 0.0627(19) Uani 1 1 d . . .
C11 C 0.4776(7) 0.2205(10) 0.1622(6) 0.103(5) Uani 1 1 d . . .
O7 O 0.4947(8) 0.2443(8) 0.0898(5) 0.147(4) Uani 1 1 d . . .
C12 C 0.4749(8) 0.2758(8) 0.2195(8) 0.082(3) Uani 1 1 d . . .
N4 N 0.4039(5) 0.0001(5) 0.3232(5) 0.071(2) Uani 1 1 d . . .
C13 C 0.3792(8) -0.0597(8) 0.3891(7) 0.080(3) Uani 1 1 d . . .
C14 C 0.3739(7) -0.0189(6) 0.4489(7) 0.074(3) Uani 1 1 d . . .
O10 O 0.3617(7) -0.1392(6) 0.4016(6) 0.132(4) Uani 1 1 d . . .
O15 O 0.6036(5) 0.0707(5) 0.3324(4) 0.0795(19) Uani 1 1 d . . .
O9 O 0.4606(6) 0.2440(5) 0.2894(6) 0.088(2) Uani 1 1 d . . .
O2 O 0.2614(4) 0.1850(3) 0.3144(4) 0.0637(15) Uani 1 1 d . . .
C20 C 0.4125(7) -0.0133(7) 0.2417(8) 0.076(3) Uani 1 1 d . . .
C15 C 0.4388(7) 0.0601(8) 0.1820(6) 0.071(3) Uani 1 1 d . . .
C19 C 0.3908(8) -0.0991(11) 0.2294(10) 0.123(5) Uani 1 1 d . . .
C16 C 0.4429(9) 0.0600(12) 0.1024(8) 0.115(5) Uani 1 1 d . . .
C18 C 0.3987(8) -0.0970(10) 0.1503(8) 0.089(3) Uani 1 1 d . . .
C17 C 0.4218(11) -0.0190(14) 0.0871(9) 0.128(6) Uani 1 1 d . . .
O8 O 0.4854(6) 0.3618(5) 0.1832(8) 0.153(5) Uani 1 1 d . . .
O11 O 0.3477(8) -0.0589(7) 0.5251(5) 0.123(3) Uani 1 1 d . . .
Mn1 Mn 0.15216(8) 0.41883(6) 0.17346(5) 0.0390(3) Uani 1 1 d . . .
O3 O 0.2319(4) 0.2979(3) 0.2056(3) 0.0452(11) Uani 1 1 d . . .
C2 C 0.2229(5) 0.2609(5) 0.2808(4) 0.0465(16) Uani 1 1 d . . .
C1 C 0.1534(5) 0.3191(5) 0.3335(4) 0.0443(16) Uani 1 1 d . . .
O1 O 0.1373(5) 0.2905(4) 0.4049(3) 0.0741(18) Uani 1 1 d . . .
N1 N 0.1196(4) 0.4009(4) 0.2867(3) 0.0364(12) Uani 1 1 d . . .
O6 O 0.1530(4) 0.4630(4) 0.0591(3) 0.0530(13) Uani 1 1 d . . .
C4 C 0.0967(6) 0.5391(5) 0.0354(4) 0.0489(17) Uani 1 1 d . . .
O5 O 0.0877(5) 0.5795(4) -0.0342(3) 0.0717(17) Uani 1 1 d . . .
O4 O -0.0200(5) 0.6522(4) 0.0877(3) 0.0647(15) Uani 1 1 d . . .
C3 C 0.0398(5) 0.5825(5) 0.1013(4) 0.0434(16) Uani 1 1 d . . .
N2 N 0.0654(4) 0.5312(4) 0.1723(3) 0.0391(12) Uani 1 1 d . . .
O14 O 0.3117(4) 0.4767(3) 0.1469(3) 0.0564(13) Uani 1 1 d . . .
O13 O 0.0023(5) 0.3553(4) 0.1760(3) 0.0633(15) Uani 1 1 d . . .
C10 C 0.0189(5) 0.5421(4) 0.2478(4) 0.0393(14) Uani 1 1 d . . .
C9 C -0.0511(6) 0.6161(5) 0.2625(4) 0.0469(16) Uani 1 1 d . . .
C5 C 0.0478(5) 0.4693(5) 0.3122(4) 0.0396(14) Uani 1 1 d . . .
C6 C 0.0079(5) 0.4683(5) 0.3896(4) 0.0460(16) Uani 1 1 d . . .
C8 C -0.0897(6) 0.6141(5) 0.3422(5) 0.0522(18) Uani 1 1 d . . .
C7 C -0.0597(6) 0.5411(6) 0.4042(5) 0.058(2) Uani 1 1 d . . .
P1 P 0.02767(13) -0.07764(11) 0.18307(10) 0.0359(4) Uani 1 1 d . . .
C21 C 0.0558(5) 0.0384(4) 0.1457(4) 0.0378(14) Uani 1 1 d . . .
C22 C -0.0164(6) 0.1059(5) 0.1067(4) 0.0487(17) Uani 1 1 d . . .
C23 C 0.0103(7) 0.1927(5) 0.0734(5) 0.0564(19) Uani 1 1 d . . .
C24 C 0.1060(7) 0.2149(5) 0.0798(5) 0.058(2) Uani 1 1 d . . .
C25 C 0.1764(7) 0.1496(6) 0.1202(6) 0.066(2) Uani 1 1 d . . .
C26 C 0.1507(7) 0.0608(5) 0.1522(6) 0.061(2) Uani 1 1 d . . .
C27 C 0.0311(5) -0.1218(5) 0.2882(4) 0.0427(15) Uani 1 1 d . . .
C28 C -0.0507(8) -0.1636(7) 0.3361(5) 0.069(2) Uani 1 1 d . . .
C29 C -0.0465(9) -0.2014(8) 0.4172(5) 0.086(3) Uani 1 1 d . . .
C31 C 0.1202(7) -0.1548(7) 0.4035(5) 0.070(2) Uani 1 1 d . . .
C30 C 0.0380(7) -0.1953(6) 0.4501(5) 0.067(2) Uani 1 1 d . . .
C32 C 0.1156(6) -0.1178(7) 0.3220(5) 0.068(2) Uani 1 1 d . . .
C33 C 0.1258(5) -0.1438(4) 0.1331(4) 0.0405(15) Uani 1 1 d . . .
C34 C 0.1686(6) -0.1050(5) 0.0550(4) 0.0515(18) Uani 1 1 d . . .
C35 C 0.2420(7) -0.1566(7) 0.0135(5) 0.066(2) Uani 1 1 d . . .
C36 C 0.2699(7) -0.2472(6) 0.0509(6) 0.065(2) Uani 1 1 d . . .
C37 C 0.2272(7) -0.2866(6) 0.1276(6) 0.065(2) Uani 1 1 d . . .
C38 C 0.1539(6) -0.2347(5) 0.1704(5) 0.0526(18) Uani 1 1 d . . .
C39 C -0.0986(5) -0.0870(4) 0.1619(4) 0.0369(14) Uani 1 1 d . . .
C40 C -0.1866(6) -0.0369(5) 0.1930(5) 0.0502(17) Uani 1 1 d . . .
C41 C -0.2839(6) -0.0441(6) 0.1765(6) 0.063(2) Uani 1 1 d . . .
C42 C -0.2968(7) -0.1023(6) 0.1336(6) 0.065(2) Uani 1 1 d . . .
C43 C -0.2085(7) -0.1524(6) 0.1040(5) 0.063(2) Uani 1 1 d . . .
C44 C -0.1103(6) -0.1449(5) 0.1177(4) 0.0457(16) Uani 1 1 d . . .
P2 P 0.58442(13) 0.57137(12) 0.32341(10) 0.0381(4) Uani 1 1 d . . .
C45 C 0.6161(5) 0.6092(5) 0.2165(4) 0.0400(14) Uani 1 1 d . . .
C46 C 0.7116(6) 0.5829(6) 0.1791(4) 0.0540(18) Uani 1 1 d . . .
C47 C 0.7331(7) 0.6095(7) 0.0965(5) 0.067(2) Uani 1 1 d . . .
C48 C 0.6578(7) 0.6636(6) 0.0518(4) 0.061(2) Uani 1 1 d . . .
C49 C 0.5643(7) 0.6924(8) 0.0886(5) 0.078(3) Uani 1 1 d . . .
C50 C 0.5424(7) 0.6668(7) 0.1719(5) 0.073(3) Uani 1 1 d . . .
C51 C 0.6408(5) 0.4551(5) 0.3596(4) 0.0419(15) Uani 1 1 d . . .
C52 C 0.7489(6) 0.4358(5) 0.3573(4) 0.0527(18) Uani 1 1 d . . .
C53 C 0.7934(7) 0.3461(6) 0.3794(5) 0.060(2) Uani 1 1 d . . .
C54 C 0.7318(7) 0.2760(5) 0.4075(5) 0.062(2) Uani 1 1 d . . .
C55 C 0.6225(8) 0.2957(6) 0.4122(5) 0.067(2) Uani 1 1 d . . .
C56 C 0.5783(7) 0.3843(5) 0.3873(5) 0.0557(19) Uani 1 1 d . . .
C57 C 0.6293(5) 0.6433(5) 0.3709(4) 0.0445(16) Uani 1 1 d . . .
C58 C 0.6238(7) 0.7368(6) 0.3349(5) 0.059(2) Uani 1 1 d . . .
C59 C 0.6451(7) 0.7950(6) 0.3765(6) 0.067(2) Uani 1 1 d . . .
C60 C 0.6705(8) 0.7595(7) 0.4529(6) 0.073(3) Uani 1 1 d . . .
C61 C 0.6780(7) 0.6670(7) 0.4880(5) 0.066(2) Uani 1 1 d . . .
C62 C 0.6560(6) 0.6066(6) 0.4479(4) 0.0533(18) Uani 1 1 d . . .
C63 C 0.4454(5) 0.5796(5) 0.3460(4) 0.0402(15) Uani 1 1 d . . .
C64 C 0.3898(6) 0.5364(6) 0.3100(5) 0.0564(19) Uani 1 1 d . . .
C65 C 0.2824(7) 0.5422(7) 0.3237(6) 0.066(2) Uani 1 1 d . . .
C67 C 0.2848(7) 0.6355(7) 0.4125(5) 0.069(2) Uani 1 1 d . . .
C66 C 0.2287(7) 0.5919(7) 0.3751(6) 0.071(2) Uani 1 1 d . . .
C68 C 0.3923(6) 0.6291(6) 0.3963(5) 0.0539(18) Uani 1 1 d . . .
C69 C 0.7320(9) 0.2514(11) 0.1892(8) 0.101(4) Uani 1 1 d . . .
N5 N 0.7333(11) 0.1791(8) 0.2040(11) 0.167(7) Uani 1 1 d . . .
C70 C 0.7288(11) 0.3587(10) 0.1715(10) 0.123(5) Uani 1 1 d . . .
O16 O 0.4100(9) 0.5693(6) -0.0079(6) 0.139(4) Uani 1 1 d . . .
O17 O 0.0177(19) 0.138(2) 0.343(2) 0.60(4) Uani 1 1 d . . .
O18 O 0.1038(13) -0.0431(17) 0.5937(18) 0.381(19) 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'
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
N3 Mn2 O9 85.8(4) . .
N3 Mn2 N4 82.6(4) . .
O9 Mn2 N4 168.1(4) . .
N3 Mn2 O12 161.8(4) . .
O9 Mn2 O12 112.2(4) . .
N4 Mn2 O12 79.3(4) . .
N3 Mn2 O15 93.8(3) . .
O9 Mn2 O15 91.0(3) . .
N4 Mn2 O15 92.4(3) . .
O12 Mn2 O15 88.7(3) . .
N3 Mn2 O2 92.3(3) . .
O9 Mn2 O2 83.0(3) . .
N4 Mn2 O2 94.8(3) . .
O12 Mn2 O2 87.6(2) . .
O15 Mn2 O2 171.2(2) . .
N3 Mn2 C12 61.0(4) . .
O9 Mn2 C12 24.9(4) . .
N4 Mn2 C12 143.4(4) . .
O12 Mn2 C12 136.9(4) . .
O15 Mn2 C12 93.5(3) . .
O2 Mn2 C12 83.8(3) . .
C14 O12 Mn2 106.5(6) . .
C15 N3 C11 129.7(9) . .
C15 N3 Mn2 118.1(6) . .
C11 N3 Mn2 111.8(7) . .
O7 C11 N3 123.9(15) . .
O7 C11 C12 128.3(14) . .
N3 C11 C12 107.9(7) . .
O9 C12 O8 125.5(14) . .
O9 C12 C11 122.0(11) . .
O8 C12 C11 112.4(12) . .
O9 C12 Mn2 42.8(6) . .
O8 C12 Mn2 167.2(11) . .
C11 C12 Mn2 79.3(6) . .
C13 N4 C20 125.1(10) . .
C13 N4 Mn2 123.4(8) . .
C20 N4 Mn2 111.5(6) . .
O10 C13 N4 130.4(13) . .
O10 C13 C14 122.9(11) . .
N4 C13 C14 106.8(10) . .
O11 C14 C13 124.1(9) . .
O11 C14 O12 112.0(11) . .
C13 C14 O12 123.9(9) . .
C12 O9 Mn2 112.3(8) . .
C2 O2 Mn2 132.0(5) . .
C15 C20 C19 124.1(12) . .
C15 C20 N4 113.7(8) . .
C19 C20 N4 122.1(12) . .
C20 C15 N3 114.0(8) . .
C20 C15 C16 120.4(12) . .
N3 C15 C16 125.6(12) . .
C18 C19 C20 113.5(15) . .
C17 C16 C15 118.1(15) . .
C19 C18 C17 122.9(13) . .
C16 C17 C18 120.9(12) . .
N1 Mn1 N2 82.0(2) . .
N1 Mn1 O6 164.2(2) . .
N2 Mn1 O6 82.8(2) . .
N1 Mn1 O3 82.7(2) . .
N2 Mn1 O3 164.7(2) . .
O6 Mn1 O3 112.5(2) . .
N1 Mn1 O13 88.9(2) . .
N2 Mn1 O13 87.6(2) . .
O6 Mn1 O13 86.4(2) . .
O3 Mn1 O13 91.8(2) . .
N1 Mn1 O14 101.7(2) . .
N2 Mn1 O14 97.2(2) . .
O6 Mn1 O14 84.3(2) . .
O3 Mn1 O14 86.2(2) . .
O13 Mn1 O14 168.9(2) . .
C2 O3 Mn1 114.7(4) . .
O2 C2 O3 126.4(7) . .
O2 C2 C1 118.0(6) . .
O3 C2 C1 115.6(6) . .
O1 C1 N1 129.0(7) . .
O1 C1 C2 121.5(6) . .
N1 C1 C2 109.6(5) . .
C1 N1 C5 126.0(5) . .
C1 N1 Mn1 117.0(4) . .
C5 N1 Mn1 116.1(4) . .
C4 O6 Mn1 115.0(4) . .
O5 C4 O6 125.5(7) . .
O5 C4 C3 118.9(7) . .
O6 C4 C3 115.6(6) . .
O4 C3 N2 127.7(7) . .
O4 C3 C4 122.6(6) . .
N2 C3 C4 109.7(6) . .
C3 N2 C10 126.3(6) . .
C3 N2 Mn1 116.7(5) . .
C10 N2 Mn1 115.6(4) . .
C5 C10 N2 113.9(6) . .
C5 C10 C9 119.6(6) . .
N2 C10 C9 126.5(6) . .
C8 C9 C10 118.0(7) . .
C6 C5 C10 121.4(6) . .
C6 C5 N1 126.5(6) . .
C10 C5 N1 112.1(5) . .
C7 C6 C5 119.1(7) . .
C7 C8 C9 120.8(7) . .
C6 C7 C8 121.1(7) . .
C33 P1 C27 108.3(3) . .
C33 P1 C21 107.0(3) . .
C27 P1 C21 112.7(3) . .
C33 P1 C39 109.8(3) . .
C27 P1 C39 108.9(3) . .
C21 P1 C39 110.1(3) . .
C26 C21 C22 119.5(6) . .
C26 C21 P1 120.1(5) . .
C22 C21 P1 120.4(5) . .
C23 C22 C21 119.1(7) . .
C22 C23 C24 121.2(7) . .
C23 C24 C25 120.1(7) . .
C26 C25 C24 118.9(8) . .
C21 C26 C25 121.1(7) . .
C32 C27 C28 118.6(7) . .
C32 C27 P1 121.6(6) . .
C28 C27 P1 119.8(6) . .
C27 C28 C29 120.1(8) . .
C30 C29 C28 120.5(8) . .
C30 C31 C32 118.8(8) . .
C29 C30 C31 120.2(8) . .
C27 C32 C31 121.8(8) . .
C38 C33 C34 120.6(6) . .
C38 C33 P1 119.9(5) . .
C34 C33 P1 119.5(5) . .
C33 C34 C35 120.5(7) . .
C36 C35 C34 118.8(8) . .
C37 C36 C35 121.2(7) . .
C36 C37 C38 120.4(8) . .
C33 C38 C37 118.5(7) . .
C44 C39 C40 120.1(6) . .
C44 C39 P1 120.9(5) . .
C40 C39 P1 118.9(5) . .
C41 C40 C39 118.8(7) . .
C40 C41 C42 121.6(8) . .
C41 C42 C43 118.6(8) . .
C44 C43 C42 121.1(8) . .
C43 C44 C39 119.6(7) . .
C63 P2 C57 107.6(3) . .
C63 P2 C51 110.3(3) . .
C57 P2 C51 110.3(3) . .
C63 P2 C45 107.5(3) . .
C57 P2 C45 111.3(3) . .
C51 P2 C45 109.8(3) . .
C46 C45 C50 119.9(7) . .
C46 C45 P2 121.0(5) . .
C50 C45 P2 119.1(6) . .
C45 C46 C47 120.3(7) . .
C46 C47 C48 119.8(8) . .
C49 C48 C47 120.2(7) . .
C48 C49 C50 120.4(8) . .
C45 C50 C49 119.3(8) . .
C56 C51 C52 119.7(7) . .
C56 C51 P2 120.9(6) . .
C52 C51 P2 119.3(5) . .
C53 C52 C51 119.7(7) . .
C54 C53 C52 120.6(8) . .
C53 C54 C55 119.6(7) . .
C56 C55 C54 119.9(8) . .
C55 C56 C51 120.3(8) . .
C58 C57 C62 121.0(7) . .
C58 C57 P2 119.2(6) . .
C62 C57 P2 119.3(6) . .
C57 C58 C59 119.6(8) . .
C60 C59 C58 119.9(8) . .
C61 C60 C59 120.6(8) . .
C60 C61 C62 120.9(8) . .
C57 C62 C61 118.1(8) . .
C68 C63 C64 119.3(7) . .
C68 C63 P2 121.4(5) . .
C64 C63 P2 119.2(5) . .
C65 C64 C63 121.7(8) . .
C64 C65 C66 118.9(8) . .
C68 C67 C66 119.6(8) . .
C65 C66 C67 119.7(8) . .
C63 C68 C67 120.7(7) . .
N5 C69 C70 177.4(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn2 N3 1.883(6) .
Mn2 O9 1.911(7) .
Mn2 N4 1.920(8) .
Mn2 O12 2.019(7) .
Mn2 O15 2.272(6) .
Mn2 O2 2.321(5) .
Mn2 C12 2.601(12) .
O12 C14 1.384(12) .
N3 C15 1.363(13) .
N3 C11 1.421(14) .
C11 O7 1.215(12) .
C11 C12 1.497(18) .
C12 O9 1.182(13) .
C12 O8 1.314(13) .
N4 C13 1.286(12) .
N4 C20 1.498(13) .
C13 O10 1.234(13) .
C13 C14 1.368(16) .
C14 O11 1.317(12) .
O2 C2 1.221(8) .
C20 C15 1.348(15) .
C20 C19 1.481(18) .
C15 C16 1.400(14) .
C19 C18 1.376(18) .
C16 C17 1.40(2) .
C18 C17 1.42(2) .
Mn1 N1 1.919(5) .
Mn1 N2 1.914(5) .
Mn1 O6 1.935(5) .
Mn1 O3 1.968(4) .
Mn1 O13 2.318(6) .
Mn1 O14 2.323(5) .
O3 C2 1.278(8) .
C2 C1 1.561(10) .
C1 O1 1.203(8) .
C1 N1 1.348(8) .
N1 C5 1.421(8) .
O6 C4 1.283(9) .
C4 O5 1.224(8) .
C4 C3 1.535(11) .
O4 C3 1.215(8) .
C3 N2 1.342(8) .
N2 C10 1.413(8) .
C10 C5 1.404(9) .
C10 C9 1.404(10) .
C9 C8 1.405(10) .
C5 C6 1.374(9) .
C6 C7 1.374(11) .
C8 C7 1.385(12) .
P1 C33 1.787(7) .
P1 C27 1.791(7) .
P1 C21 1.795(6) .
P1 C39 1.795(7) .
C21 C26 1.373(10) .
C21 C22 1.397(9) .
C22 C23 1.373(10) .
C23 C24 1.382(12) .
C24 C25 1.375(12) .
C25 C26 1.393(11) .
C27 C32 1.363(11) .
C27 C28 1.367(11) .
C28 C29 1.389(12) .
C29 C30 1.365(13) .
C31 C30 1.354(13) .
C31 C32 1.396(11) .
C33 C38 1.386(10) .
C33 C34 1.390(10) .
C34 C35 1.396(11) .
C35 C36 1.382(13) .
C36 C37 1.373(13) .
C37 C38 1.411(11) .
C39 C44 1.389(10) .
C39 C40 1.405(9) .
C40 C41 1.384(11) .
C41 C42 1.380(13) .
C42 C43 1.395(13) .
C43 C44 1.378(11) .
P2 C63 1.787(7) .
P2 C57 1.792(7) .
P2 C51 1.804(7) .
P2 C45 1.803(6) .
C45 C46 1.369(10) .
C45 C50 1.389(10) .
C46 C47 1.386(11) .
C47 C48 1.386(12) .
C48 C49 1.356(13) .
C49 C50 1.399(11) .
C51 C56 1.392(10) .
C51 C52 1.395(10) .
C52 C53 1.385(11) .
C53 C54 1.376(12) .
C54 C55 1.408(13) .
C55 C56 1.373(12) .
C57 C58 1.395(11) .
C57 C62 1.396(10) .
C58 C59 1.402(12) .
C59 C60 1.380(14) .
C60 C61 1.377(14) .
C61 C62 1.414(11) .
C63 C68 1.368(10) .
C63 C64 1.395(10) .
C64 C65 1.378(11) .
C65 C66 1.386(14) .
C67 C68 1.380(11) .
C67 C66 1.421(13) .
C69 N5 1.068(16) .
C69 C70 1.59(2) .
