#------------------------------------------------------------------------------
#$Date: 2021-07-03 22:36:15 +0300 (Sat, 03 Jul 2021) $
#$Revision: 266942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518861.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_4518861
loop_
_publ_author_name
'Schlenker, Kevin'
'Christensen, Elizabeth G.'
'Zhanserkeev, Asylbek A.'
'McDonald, Gabriel R.'
'Yang, Emily L.'
'Lutz, Kevin T.'
'Steele, Ryan P.'
'VanderLinden, Ryan T.'
'Saouma, Caroline T.'
_publ_section_title
;
 Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a
 (PNP)Mn Catalyst
;
_journal_issue                   13
_journal_name_full               'ACS Catalysis'
_journal_page_first              8358
_journal_page_last               8369
_journal_paper_doi               10.1021/acscatal.1c01709
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C26 H42 K Mn N O4 P2, 1.5(C4 H8 O)'
_chemical_formula_sum            'C32 H54 K Mn N O5.5 P2'
_chemical_formula_weight         696.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                104.574(19)
_cell_angle_beta                 100.59(2)
_cell_angle_gamma                113.484(16)
_cell_formula_units_Z            4
_cell_length_a                   14.762(8)
_cell_length_b                   15.414(8)
_cell_length_c                   19.157(10)
_cell_measurement_reflns_used    7960
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.35
_cell_volume                     3666(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1488
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13087
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         1.616
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.745158
_exptl_absorpt_correction_T_min  0.467042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs-2012/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       'rhombohedral prism'
_exptl_crystal_F_000             1484
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         13087
_refine_ls_number_restraints     1663
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0831P)²+10.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8441
_reflns_number_total             13087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01709_si_002.cif
_cod_data_source_block           20190716cs_0m_5_sq
_cod_original_formula_sum        'C32 H54 K Mn N O5.50 P2'
_cod_database_code               4518861
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.24013(8) 0.83657(8) 0.35331(6) 0.0161(3) Uani 1 1 d . . . . .
O1 O 0.0695(5) 0.8795(5) 0.3702(3) 0.0317(14) Uani 1 1 d . . . . .
C1 C 0.1336(6) 0.8563(6) 0.3632(4) 0.0211(16) Uani 1 1 d . . . . .
K1 K 0.56270(16) 0.82408(16) 0.37387(11) 0.0377(5) Uani 1 1 d . . . . .
P1 P 0.25699(15) 0.91611(15) 0.26495(11) 0.0163(4) Uani 1 1 d D . . . .
N1 N 0.1653(4) 0.7116(4) 0.2545(3) 0.0145(12) Uani 1 1 d . . . . .
K2 K 0.4410(2) 0.6760(2) 0.13015(11) 0.0554(7) Uani 1 1 d . . . . .
N2 N 0.4403(6) 0.3942(6) 0.2468(4) 0.0285(8) Uani 1 1 d . . . . .
C2 C 0.3166(6) 0.9379(6) 0.4418(4) 0.0186(16) Uani 1 1 d . . . . .
O2 O 0.3614(4) 1.0029(4) 0.5012(3) 0.0297(13) Uani 1 1 d . . . . .
Mn2 Mn 0.47852(9) 0.38445(9) 0.14817(6) 0.0166(3) Uani 1 1 d . . . . .
P2 P 0.19396(16) 0.70660(15) 0.40165(11) 0.0195(5) Uani 1 1 d . . . . .
O3 O 0.3718(4) 0.8311(4) 0.3303(3) 0.0202(11) Uani 1 1 d . . . . .
C3 C 0.0879(6) 0.6114(6) 0.3231(5) 0.0222(16) Uani 1 1 d . . . . .
H3A H 0.082296 0.544868 0.321896 0.027 Uiso 1 1 calc R U . . .
H3B H 0.023374 0.612361 0.329898 0.027 Uiso 1 1 calc R U . . .
P3 P 0.64470(16) 0.48700(16) 0.23618(12) 0.0207(5) Uani 1 1 d D . . . .
O4 O 0.4479(4) 0.8160(4) 0.2417(3) 0.0279(12) Uani 1 1 d . . . . .
C4 C 0.0937(6) 0.6202(5) 0.2532(4) 0.0163(15) Uani 1 1 d . . . . .
P4 P 0.29774(15) 0.28761(16) 0.09941(11) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.1939(6) 0.7185(6) 0.1921(4) 0.0184(15) Uani 1 1 d . . . . .
C5 C 0.0360(6) 0.5403(6) 0.1803(5) 0.0251(17) Uani 1 1 d . . . . .
H5 H -0.020714 0.479112 0.175876 0.030 Uiso 1 1 calc R U . . .
O5 O 0.5445(5) 0.6768(5) 0.2634(3) 0.0365(15) Uani 1 1 d . . . . .
C7 C 0.1472(6) 0.6428(6) 0.1221(5) 0.0261(17) Uani 1 1 d . . . . .
H7 H 0.170115 0.650456 0.079811 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0623(7) 0.5518(7) 0.1165(5) 0.0293(18) Uani 1 1 d . . . . .
H6 H 0.023406 0.498469 0.068443 0.035 Uiso 1 1 calc R U . . .
O6 O 0.4843(4) 0.5271(4) 0.1728(3) 0.0237(12) Uani 1 1 d . . . . .
O7 O 0.5103(5) 0.3728(5) 0.0003(3) 0.0301(14) Uani 1 1 d . . . . .
O8 O 0.5211(4) 0.2128(4) 0.1284(3) 0.0286(13) Uani 1 1 d . . . . .
C34 C 0.1405(6) 0.9058(6) 0.1939(5) 0.0225(17) Uani 1 1 d . . . . .
C11 C 0.5358(7) 0.5902(6) 0.2397(5) 0.0263(18) Uani 1 1 d . . . . .
C10 C 0.3776(6) 0.8249(6) 0.2639(5) 0.0211(15) Uani 1 1 d . . . . .
C9 C 0.2854(6) 0.8198(6) 0.2080(5) 0.0203(15) Uani 1 1 d . . . . .
H9 H 0.299461 0.830669 0.160967 0.024 Uiso 1 1 calc R U . . .
C35 C 0.0399(6) 0.8104(7) 0.1833(5) 0.0280(19) Uani 1 1 d . . . . .
H35A H -0.020130 0.808217 0.149458 0.042 Uiso 1 1 calc R U . . .
H35B H 0.029925 0.813290 0.232843 0.042 Uiso 1 1 calc R U . . .
H35C H 0.046344 0.749425 0.160818 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3342(7) 0.3318(7) 0.3207(5) 0.0285(8) Uani 1 1 d . . . . .
H12 H 0.276789 0.279003 0.325298 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1527(7) 0.8934(7) 0.1146(4) 0.0294(19) Uani 1 1 d . . . . .
H36A H 0.092988 0.891579 0.080708 0.044 Uiso 1 1 calc R U . . .
H36B H 0.155703 0.829935 0.094003 0.044 Uiso 1 1 calc R U . . .
H36C H 0.217094 0.950580 0.118496 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3996(7) 0.4119(7) 0.3822(5) 0.0285(8) Uani 1 1 d . . . . .
H13 H 0.387723 0.415788 0.429713 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1244(7) 0.9963(7) 0.2229(6) 0.036(2) Uani 1 1 d . . . . .
H37A H 0.062082 0.988296 0.187500 0.054 Uiso 1 1 calc R U . . .
H37B H 0.185265 1.057468 0.227295 0.054 Uiso 1 1 calc R U . . .
H37C H 0.115337 1.002551 0.273073 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4856(7) 0.4905(8) 0.3787(5) 0.0285(8) Uani 1 1 d . . . . .
H14 H 0.529712 0.550530 0.421927 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5043(7) 0.4778(7) 0.3094(5) 0.0285(8) Uani 1 1 d . . . . .
C16 C 0.5920(7) 0.5558(7) 0.2949(5) 0.0274(18) Uani 1 1 d . . . . .
H16 H 0.645677 0.612615 0.342251 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3724(5) 1.0451(5) 0.2907(4) 0.0261(17) Uani 1 1 d D . . . .
C31 C 0.4725(5) 1.0443(6) 0.3278(5) 0.0263(18) Uani 1 1 d D . . . .
H31A H 0.530923 1.112971 0.346350 0.039 Uiso 1 1 calc R U . . .
H31B H 0.485688 0.998385 0.290268 0.039 Uiso 1 1 calc R U . . .
H31C H 0.465368 1.021084 0.370567 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3601(6) 1.1227(6) 0.3532(5) 0.0274(17) Uani 1 1 d D . . . .
H32A H 0.418977 1.190295 0.368036 0.041 Uiso 1 1 calc R U . . .
H32B H 0.358564 1.102463 0.397670 0.041 Uiso 1 1 calc R U . . .
H32C H 0.294879 1.124184 0.333028 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3856(7) 1.0802(7) 0.2242(5) 0.035(2) Uani 1 1 d D . . . .
H33A H 0.446939 1.146855 0.242294 0.053 Uiso 1 1 calc R U . . .
H33B H 0.323467 1.084878 0.201210 0.053 Uiso 1 1 calc R U . . .
H33C H 0.394868 1.031356 0.186038 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3470(7) 0.3220(7) 0.2461(5) 0.0285(8) Uani 1 1 d . . . . .
C18 C 0.2739(6) 0.2531(7) 0.1779(5) 0.0252(17) Uani 1 1 d . . . . .
H18A H 0.204508 0.245546 0.179376 0.030 Uiso 1 1 calc R U . . .
H18B H 0.271985 0.186471 0.170627 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4994(6) 0.3803(6) 0.0594(4) 0.0205(16) Uani 1 1 d . . . . .
C20 C 0.4984(6) 0.2784(6) 0.1371(4) 0.0203(16) Uani 1 1 d . . . . .
C22 C 0.2935(6) 0.6581(6) 0.4183(5) 0.0241(17) Uani 1 1 d . . . . .
C23 C 0.4000(6) 0.7463(7) 0.4691(5) 0.0304(19) Uani 1 1 d . . . . .
H23A H 0.454478 0.726587 0.463593 0.046 Uiso 1 1 calc R U . . .
H23B H 0.401494 0.763649 0.522349 0.046 Uiso 1 1 calc R U . . .
H23C H 0.412262 0.805208 0.454110 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2635(8) 0.5733(7) 0.4499(5) 0.036(2) Uani 1 1 d . . . . .
H24A H 0.317364 0.551227 0.454278 0.054 Uiso 1 1 calc R U . . .
H24B H 0.196694 0.516118 0.415500 0.054 Uiso 1 1 calc R U . . .
H24C H 0.257159 0.597938 0.500207 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3023(7) 0.6138(6) 0.3389(5) 0.0277(18) Uani 1 1 d . . . . .
H25A H 0.359154 0.595795 0.344955 0.041 Uiso 1 1 calc R U . . .
H25B H 0.316740 0.664627 0.314630 0.041 Uiso 1 1 calc R U . . .
H25C H 0.236644 0.553156 0.306920 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1457(6) 0.7149(6) 0.4857(5) 0.0225(17) Uani 1 1 d . . . . .
C29 C 0.0824(7) 0.7727(7) 0.4846(5) 0.032(2) Uani 1 1 d . . . . .
H29A H 0.050311 0.769990 0.525029 0.047 Uiso 1 1 calc R U . . .
H29B H 0.027719 0.741602 0.435145 0.047 Uiso 1 1 calc R U . . .
H29C H 0.128378 0.843516 0.492925 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2350(7) 0.7745(7) 0.5612(5) 0.0290(19) Uani 1 1 d . . . . .
H28A H 0.206554 0.783061 0.603293 0.044 Uiso 1 1 calc R U . . .
H28B H 0.281084 0.841209 0.561345 0.044 Uiso 1 1 calc R U . . .
H28C H 0.274694 0.737315 0.567259 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0717(8) 0.6118(7) 0.4850(6) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.051667 0.620702 0.531306 0.059 Uiso 1 1 calc R U . . .
H27B H 0.106559 0.569224 0.483000 0.059 Uiso 1 1 calc R U . . .
H27C H 0.009244 0.579063 0.440260 0.059 Uiso 1 1 calc R U . . .
C41A C 0.7075(5) 0.4401(6) 0.3029(4) 0.0252(17) Uani 0.672(10) 1 d D . P A 1
C42A C 0.6217(11) 0.3515(11) 0.3127(9) 0.0261(16) Uani 0.672(10) 1 d D . P A 1
H42A H 0.653441 0.324104 0.344824 0.039 Uiso 0.672(10) 1 calc R U P A 1
H42B H 0.578102 0.298378 0.262695 0.039 Uiso 0.672(10) 1 calc R U P A 1
H42C H 0.578685 0.375394 0.336735 0.039 Uiso 0.672(10) 1 calc R U P A 1
C43A C 0.7687(9) 0.5225(9) 0.3836(6) 0.0261(16) Uani 0.672(10) 1 d D . P A 1
H43A H 0.801829 0.496340 0.416162 0.039 Uiso 0.672(10) 1 calc R U P A 1
H43B H 0.720644 0.540219 0.405506 0.039 Uiso 0.672(10) 1 calc R U P A 1
H43C H 0.822394 0.582944 0.380306 0.039 Uiso 0.672(10) 1 calc R U P A 1
C44A C 0.7810(9) 0.4037(11) 0.2741(8) 0.0261(16) Uani 0.672(10) 1 d D . P A 1
H44A H 0.803197 0.371542 0.306993 0.039 Uiso 0.672(10) 1 calc R U P A 1
H44B H 0.842274 0.461677 0.274933 0.039 Uiso 0.672(10) 1 calc R U P A 1
H44C H 0.744603 0.354436 0.221856 0.039 Uiso 0.672(10) 1 calc R U P A 1
C41B C 0.7075(5) 0.4401(6) 0.3029(4) 0.0252(17) Uani 0.328(10) 1 d D . P A 2
C42B C 0.628(2) 0.366(2) 0.3276(18) 0.0261(16) Uani 0.328(10) 1 d D . P A 2
H42D H 0.656932 0.324797 0.345207 0.039 Uiso 0.328(10) 1 calc R U P A 2
H42E H 0.564169 0.321410 0.284401 0.039 Uiso 0.328(10) 1 calc R U P A 2
H42F H 0.612852 0.403444 0.369063 0.039 Uiso 0.328(10) 1 calc R U P A 2
C43B C 0.8005(15) 0.5226(15) 0.3726(11) 0.0261(16) Uani 0.328(10) 1 d D . P A 2
H43D H 0.825705 0.490662 0.404243 0.039 Uiso 0.328(10) 1 calc R U P A 2
H43E H 0.778490 0.567524 0.402373 0.039 Uiso 0.328(10) 1 calc R U P A 2
H43F H 0.856681 0.562100 0.355611 0.039 Uiso 0.328(10) 1 calc R U P A 2
C44B C 0.7481(19) 0.3783(19) 0.2520(13) 0.0261(16) Uani 0.328(10) 1 d D . P A 2
H44D H 0.754820 0.328299 0.272722 0.039 Uiso 0.328(10) 1 calc R U P A 2
H44E H 0.816328 0.424320 0.251134 0.039 Uiso 0.328(10) 1 calc R U P A 2
H44F H 0.698822 0.343210 0.200106 0.039 Uiso 0.328(10) 1 calc R U P A 2
C45A C 0.7502(6) 0.5863(7) 0.2144(5) 0.044(2) Uani 0.672(10) 1 d D . P A 1
C46A C 0.7075(14) 0.6407(13) 0.1741(10) 0.0416(19) Uani 0.672(10) 1 d D . P A 1
H46A H 0.761509 0.685287 0.158080 0.062 Uiso 0.672(10) 1 calc R U P A 1
H46B H 0.685882 0.681341 0.208639 0.062 Uiso 0.672(10) 1 calc R U P A 1
H46C H 0.647292 0.590992 0.129231 0.062 Uiso 0.672(10) 1 calc R U P A 1
C47A C 0.8531(9) 0.6568(11) 0.2778(7) 0.0416(19) Uani 0.672(10) 1 d D . P A 1
H47A H 0.897596 0.708664 0.261063 0.062 Uiso 0.672(10) 1 calc R U P A 1
H47B H 0.888012 0.617752 0.290233 0.062 Uiso 0.672(10) 1 calc R U P A 1
H47C H 0.840040 0.689629 0.322967 0.062 Uiso 0.672(10) 1 calc R U P A 1
C48A C 0.7768(11) 0.5219(10) 0.1493(8) 0.0416(19) Uani 0.672(10) 1 d D . P A 1
H48A H 0.829332 0.568146 0.133245 0.062 Uiso 0.672(10) 1 calc R U P A 1
H48B H 0.713441 0.476849 0.105622 0.062 Uiso 0.672(10) 1 calc R U P A 1
H48C H 0.804068 0.481408 0.169190 0.062 Uiso 0.672(10) 1 calc R U P A 1
C45B C 0.7502(6) 0.5863(7) 0.2144(5) 0.044(2) Uani 0.328(10) 1 d D . P A 2
C46B C 0.698(3) 0.618(3) 0.1578(16) 0.0416(19) Uani 0.328(10) 1 d D . P A 2
H46D H 0.750484 0.677333 0.152181 0.062 Uiso 0.328(10) 1 calc R U P A 2
H46E H 0.647339 0.635867 0.175982 0.062 Uiso 0.328(10) 1 calc R U P A 2
H46F H 0.661706 0.562284 0.108402 0.062 Uiso 0.328(10) 1 calc R U P A 2
C47B C 0.801(2) 0.6852(15) 0.2911(10) 0.0416(19) Uani 0.328(10) 1 d D . P A 2
H47D H 0.854579 0.742317 0.284192 0.062 Uiso 0.328(10) 1 calc R U P A 2
H47E H 0.832591 0.671115 0.333672 0.062 Uiso 0.328(10) 1 calc R U P A 2
H47F H 0.746587 0.702307 0.302022 0.062 Uiso 0.328(10) 1 calc R U P A 2
C48B C 0.8388(17) 0.569(2) 0.2001(16) 0.0416(19) Uani 0.328(10) 1 d D . P A 2
H48D H 0.883161 0.623759 0.185391 0.062 Uiso 0.328(10) 1 calc R U P A 2
H48E H 0.811662 0.503941 0.159023 0.062 Uiso 0.328(10) 1 calc R U P A 2
H48F H 0.879810 0.569354 0.246551 0.062 Uiso 0.328(10) 1 calc R U P A 2
C49 C 0.2245(7) 0.3624(7) 0.0854(5) 0.0295(19) Uani 1 1 d . . . . .
C50 C 0.1050(7) 0.3017(8) 0.0513(6) 0.041(2) Uani 1 1 d . . . . .
H50A H 0.075095 0.348547 0.056599 0.061 Uiso 1 1 calc R U . . .
H50B H 0.078217 0.255792 0.078213 0.061 Uiso 1 1 calc R U . . .
H50C H 0.085676 0.262152 -0.002801 0.061 Uiso 1 1 calc R U . . .
C51 C 0.2666(7) 0.4227(7) 0.0348(5) 0.033(2) Uani 1 1 d . . . . .
H51A H 0.236362 0.468713 0.033197 0.050 Uiso 1 1 calc R U . . .
H51B H 0.247276 0.375406 -0.016847 0.050 Uiso 1 1 calc R U . . .
H51C H 0.342668 0.462173 0.056141 0.050 Uiso 1 1 calc R U . . .
C52 C 0.2493(7) 0.4391(7) 0.1639(5) 0.034(2) Uani 1 1 d . . . . .
H52A H 0.222158 0.486296 0.157939 0.051 Uiso 1 1 calc R U . . .
H52B H 0.325020 0.477020 0.188772 0.051 Uiso 1 1 calc R U . . .
H52C H 0.216714 0.403069 0.195191 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2331(7) 0.1653(7) 0.0146(5) 0.0294(19) Uani 1 1 d . . . . .
C54 C 0.1249(7) 0.0906(8) 0.0138(6) 0.041(2) Uani 1 1 d . . . . .
H54A H 0.097588 0.026208 -0.028500 0.061 Uiso 1 1 calc R U . . .
H54B H 0.077031 0.119537 0.007386 0.061 Uiso 1 1 calc R U . . .
H54C H 0.131536 0.078735 0.061961 0.061 Uiso 1 1 calc R U . . .
C55 C 0.2208(7) 0.1856(7) -0.0603(5) 0.031(2) Uani 1 1 d . . . . .
H55A H 0.200730 0.123419 -0.102794 0.047 Uiso 1 1 calc R U . . .
H55B H 0.287043 0.239182 -0.057755 0.047 Uiso 1 1 calc R U . . .
H55C H 0.166669 0.206985 -0.068149 0.047 Uiso 1 1 calc R U . . .
C56 C 0.2997(6) 0.1131(6) 0.0162(5) 0.0288(19) Uani 1 1 d . . . . .
H56A H 0.261494 0.045178 -0.023277 0.043 Uiso 1 1 calc R U . . .
H56B H 0.317204 0.107500 0.066203 0.043 Uiso 1 1 calc R U . . .
H56C H 0.363847 0.152526 0.006696 0.043 Uiso 1 1 calc R U . . .
O57A O 0.6357(12) 0.8774(12) 0.1734(9) 0.062(3) Uani 0.508(7) 1 d D U P B 1
C58A C 0.6168(17) 0.9600(14) 0.1719(12) 0.063(5) Uani 0.508(7) 1 d D U P B 1
H58A H 0.546171 0.945823 0.174431 0.075 Uiso 0.508(7) 1 calc R U P B 1
H58B H 0.623206 0.974047 0.124896 0.075 Uiso 0.508(7) 1 calc R U P B 1
C59A C 0.7000(17) 1.0493(16) 0.2420(12) 0.068(5) Uani 0.508(7) 1 d D U P B 1
H59A H 0.675919 1.099141 0.261660 0.082 Uiso 0.508(7) 1 calc R U P B 1
H59B H 0.765851 1.083723 0.231579 0.082 Uiso 0.508(7) 1 calc R U P B 1
C60A C 0.712(2) 0.994(2) 0.2965(15) 0.061(5) Uani 0.508(7) 1 d D U P B 1
H60A H 0.777428 1.035273 0.339616 0.073 Uiso 0.508(7) 1 calc R U P B 1
H60B H 0.651977 0.972974 0.316368 0.073 Uiso 0.508(7) 1 calc R U P B 1
C61A C 0.7123(19) 0.904(2) 0.2436(11) 0.068(4) Uani 0.508(7) 1 d D U P B 1
H61A H 0.781772 0.921827 0.237321 0.082 Uiso 0.508(7) 1 calc R U P B 1
H61B H 0.692946 0.847093 0.262782 0.082 Uiso 0.508(7) 1 calc R U P B 1
O57B O 0.7425(13) 0.9472(15) 0.3428(12) 0.088(5) Uani 0.492(7) 1 d D U P B 2
C58B C 0.836(2) 0.942(3) 0.3421(15) 0.118(8) Uani 0.492(7) 1 d D U P B 2
H58C H 0.833317 0.880259 0.349855 0.142 Uiso 0.492(7) 1 calc R U P B 2
H58D H 0.896927 1.002525 0.381514 0.142 Uiso 0.492(7) 1 calc R U P B 2
C59B C 0.837(2) 0.939(3) 0.2620(15) 0.108(8) Uani 0.492(7) 1 d D U P B 2
H59C H 0.848514 0.881410 0.236590 0.130 Uiso 0.492(7) 1 calc R U P B 2
H59D H 0.896164 1.002330 0.265376 0.130 Uiso 0.492(7) 1 calc R U P B 2
C60B C 0.734(2) 0.928(3) 0.2143(19) 0.104(8) Uani 0.492(7) 1 d D U P B 2
H60C H 0.741313 0.959167 0.175301 0.125 Uiso 0.492(7) 1 calc R U P B 2
H60D H 0.676495 0.857217 0.192578 0.125 Uiso 0.492(7) 1 calc R U P B 2
C61B C 0.733(4) 0.992(3) 0.2870(19) 0.094(6) Uani 0.492(7) 1 d D U P B 2
H61C H 0.790988 1.061484 0.304745 0.113 Uiso 0.492(7) 1 calc R U P B 2
H61D H 0.666433 0.995893 0.278289 0.113 Uiso 0.492(7) 1 calc R U P B 2
O62A O 0.3612(6) 0.7667(5) 0.0456(4) 0.0512(17) Uani 0.508(7) 1 d D U P B 1
C63A C 0.2828(14) 0.6831(14) -0.0259(10) 0.054(4) Uani 0.508(7) 1 d D U P B 1
H63A H 0.240070 0.623745 -0.014196 0.065 Uiso 0.508(7) 1 calc R U P B 1
H63B H 0.318475 0.662067 -0.060588 0.065 Uiso 0.508(7) 1 calc R U P B 1
C64A C 0.2136(16) 0.7199(14) -0.0638(12) 0.055(5) Uani 0.508(7) 1 d D U P B 1
H64A H 0.152510 0.707350 -0.045789 0.066 Uiso 0.508(7) 1 calc R U P B 1
H64B H 0.189332 0.687026 -0.119934 0.066 Uiso 0.508(7) 1 calc R U P B 1
C65A C 0.2868(18) 0.8325(17) -0.0383(17) 0.061(6) Uani 0.508(7) 1 d D U P B 1
H65A H 0.253549 0.873247 -0.017988 0.073 Uiso 0.508(7) 1 calc R U P B 1
H65B H 0.308209 0.850341 -0.080910 0.073 Uiso 0.508(7) 1 calc R U P B 1
C66A C 0.3807(16) 0.8496(17) 0.0245(12) 0.054(4) Uani 0.508(7) 1 d D U P B 1
H66A H 0.441683 0.865229 0.006080 0.065 Uiso 0.508(7) 1 calc R U P B 1
H66B H 0.398426 0.908948 0.069663 0.065 Uiso 0.508(7) 1 calc R U P B 1
O62B O 0.3612(6) 0.7667(5) 0.0456(4) 0.0512(17) Uani 0.492(7) 1 d D . P B 2
C63B C 0.3122(18) 0.7584(16) -0.0234(12) 0.047(4) Uani 0.492(7) 1 d D U P B 2
H63C H 0.236186 0.715021 -0.036991 0.057 Uiso 0.492(7) 1 calc R U P B 2
H63D H 0.337502 0.727396 -0.061880 0.057 Uiso 0.492(7) 1 calc R U P B 2
C64B C 0.3349(18) 0.8658(15) -0.0211(15) 0.051(5) Uani 0.492(7) 1 d D U P B 2
H64C H 0.321901 0.867839 -0.073116 0.061 Uiso 0.492(7) 1 calc R U P B 2
H64D H 0.291188 0.888903 0.003680 0.061 Uiso 0.492(7) 1 calc R U P B 2
C65B C 0.4495(16) 0.9307(15) 0.0252(11) 0.053(4) Uani 0.492(7) 1 d D U P B 2
H65C H 0.464786 0.999324 0.057476 0.063 Uiso 0.492(7) 1 calc R U P B 2
H65D H 0.495003 0.936320 -0.007252 0.063 Uiso 0.492(7) 1 calc R U P B 2
C66B C 0.4585(14) 0.8655(13) 0.0728(11) 0.049(4) Uani 0.492(7) 1 d D U P B 2
H66C H 0.518263 0.852509 0.069328 0.059 Uiso 0.492(7) 1 calc R U P B 2
H66D H 0.471838 0.903183 0.126853 0.059 Uiso 0.492(7) 1 calc R U P B 2
O67A O 0.7242(6) 0.8120(6) 0.4609(5) 0.064(2) Uani 0.508(7) 1 d D U P B 1
C68A C 0.8123(14) 0.8849(18) 0.4463(15) 0.068(5) Uani 0.508(7) 1 d D U P B 1
H68A H 0.811999 0.951081 0.458601 0.082 Uiso 0.508(7) 1 calc R U P B 1
H68B H 0.806362 0.859964 0.391882 0.082 Uiso 0.508(7) 1 calc R U P B 1
C69A C 0.9117(17) 0.897(2) 0.4951(15) 0.073(6) Uani 0.508(7) 1 d D U P B 1
H69A H 0.967285 0.968148 0.517160 0.088 Uiso 0.508(7) 1 calc R U P B 1
H69B H 0.937259 0.852763 0.467527 0.088 Uiso 0.508(7) 1 calc R U P B 1
C70A C 0.8679(18) 0.860(2) 0.5544(15) 0.080(7) Uani 0.508(7) 1 d D U P B 1
H70A H 0.865385 0.916359 0.591722 0.096 Uiso 0.508(7) 1 calc R U P B 1
H70B H 0.913216 0.838674 0.582040 0.096 Uiso 0.508(7) 1 calc R U P B 1
C71A C 0.7582(18) 0.772(2) 0.5139(17) 0.070(6) Uani 0.508(7) 1 d D U P B 1
H71A H 0.759089 0.707799 0.488235 0.083 Uiso 0.508(7) 1 calc R U P B 1
H71B H 0.716084 0.761367 0.548553 0.083 Uiso 0.508(7) 1 calc R U P B 1
O67B O 0.7242(6) 0.8120(6) 0.4609(5) 0.064(2) Uani 0.492(7) 1 d D . P B 2
C68B C 0.8087(13) 0.9062(15) 0.5189(14) 0.067(5) Uani 0.492(7) 1 d D U P B 2
H68C H 0.790071 0.925141 0.565507 0.081 Uiso 0.492(7) 1 calc R U P B 2
H68D H 0.827969 0.962810 0.499668 0.081 Uiso 0.492(7) 1 calc R U P B 2
C69B C 0.8973(17) 0.876(2) 0.5335(16) 0.054(5) Uani 0.492(7) 1 d D U P B 2
H69C H 0.917124 0.856796 0.487562 0.065 Uiso 0.492(7) 1 calc R U P B 2
H69D H 0.959720 0.928877 0.576788 0.065 Uiso 0.492(7) 1 calc R U P B 2
C70B C 0.8323(15) 0.786(2) 0.5524(14) 0.062(6) Uani 0.492(7) 1 d D U P B 2
H70C H 0.840929 0.806535 0.607523 0.074 Uiso 0.492(7) 1 calc R U P B 2
H70D H 0.854216 0.732429 0.538981 0.074 Uiso 0.492(7) 1 calc R U P B 2
C71B C 0.7170(16) 0.745(2) 0.5050(18) 0.067(6) Uani 0.492(7) 1 d D U P B 2
H71C H 0.686389 0.673632 0.470947 0.080 Uiso 0.492(7) 1 calc R U P B 2
H71D H 0.674269 0.750813 0.538458 0.080 Uiso 0.492(7) 1 calc R U P B 2
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'
K K 0.2009 0.2494 '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'
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'
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
C1 Mn1 C2 88.0(4) . . ?
C1 Mn1 N1 98.8(3) . . ?
C2 Mn1 N1 172.2(3) . . ?
C1 Mn1 O3 169.4(3) . . ?
C2 Mn1 O3 92.5(3) . . ?
N1 Mn1 O3 81.5(2) . . ?
C1 Mn1 P1 90.4(2) . . ?
C2 Mn1 P1 103.6(2) . . ?
N1 Mn1 P1 80.27(17) . . ?
O3 Mn1 P1 79.24(15) . . ?
C1 Mn1 P2 93.1(3) . . ?
C2 Mn1 P2 96.8(2) . . ?
N1 Mn1 P2 79.16(17) . . ?
O3 Mn1 P2 97.33(15) . . ?
P1 Mn1 P2 159.42(9) . . ?
O1 C1 Mn1 172.9(7) . . ?
O5 K1 O4 71.17(18) . . ?
O5 K1 O2 164.4(2) . 2_676 ?
O4 K1 O2 117.07(18) . 2_676 ?
O5 K1 O67A 87.9(2) . . ?
O4 K1 O67A 153.4(2) . . ?
O2 K1 O67A 80.0(2) 2_676 . ?
O5 K1 O67B 87.9(2) . . ?
O4 K1 O67B 153.4(2) . . ?
O2 K1 O67B 80.0(2) 2_676 . ?
O5 K1 O3 104.41(19) . . ?
O4 K1 O3 46.90(16) . . ?
O2 K1 O3 90.10(17) 2_676 . ?
O67A K1 O3 159.2(2) . . ?
O67B K1 O3 159.2(2) . . ?
O5 K1 O57B 86.0(4) . . ?
O4 K1 O57B 86.8(4) . . ?
O2 K1 O57B 81.5(4) 2_676 . ?
O67B K1 O57B 75.2(5) . . ?
O3 K1 O57B 121.6(4) . . ?
O5 K1 C60A 88.7(4) . . ?
O4 K1 C60A 66.9(5) . . ?
O2 K1 C60A 83.2(5) 2_676 . ?
O67A K1 C60A 97.3(5) . . ?
O3 K1 C60A 99.6(4) . . ?
C9 P1 C30 107.7(3) . . ?
C9 P1 C34 102.8(4) . . ?
C30 P1 C34 108.7(3) . . ?
C9 P1 Mn1 89.4(3) . . ?
C30 P1 Mn1 120.0(2) . . ?
C34 P1 Mn1 123.0(3) . . ?
C8 N1 C4 120.2(7) . . ?
C8 N1 Mn1 118.8(5) . . ?
C4 N1 Mn1 120.7(5) . . ?
O4 K2 O5 71.01(18) . . ?
O4 K2 O7 147.5(2) . 2_665 ?
O5 K2 O7 122.4(2) . 2_665 ?
O4 K2 O62A 81.9(2) . . ?
O5 K2 O62A 151.7(2) . . ?
O7 K2 O62A 77.49(19) 2_665 . ?
O4 K2 O62B 81.9(2) . . ?
O5 K2 O62B 151.7(2) . . ?
O7 K2 O62B 77.49(19) 2_665 . ?
O4 K2 O6 114.48(18) . . ?
O5 K2 O6 46.57(17) . . ?
O7 K2 O6 90.83(17) 2_665 . ?
O62A K2 O6 161.5(2) . . ?
O62B K2 O6 161.5(2) . . ?
O4 K2 O57A 68.3(3) . . ?
O5 K2 O57A 82.6(3) . . ?
O7 K2 O57A 83.4(3) 2_665 . ?
O62A K2 O57A 80.0(3) . . ?
O6 K2 O57A 113.2(3) . . ?
O4 K2 C51 133.2(2) . . ?
O5 K2 C51 102.5(2) . . ?
O7 K2 C51 76.2(2) 2_665 . ?
O62A K2 C51 101.9(2) . . ?
O62B K2 C51 101.9(2) . . ?
O6 K2 C51 60.96(19) . . ?
O57A K2 C51 158.5(3) . . ?
O4 K2 C63A 101.8(3) . . ?
O5 K2 C63A 171.0(4) . . ?
O7 K2 C63A 66.5(4) 2_665 . ?
O62A K2 C63A 24.2(3) . . ?
O6 K2 C63A 137.4(3) . . ?
O57A K2 C63A 100.0(4) . . ?
C51 K2 C63A 78.3(3) . . ?
O4 K2 C10 15.43(17) . . ?
O5 K2 C10 78.02(19) . . ?
O7 K2 C10 153.27(18) 2_665 . ?
O62A K2 C10 77.8(2) . . ?
O62B K2 C10 77.8(2) . . ?
O6 K2 C10 115.61(18) . . ?
O57A K2 C10 82.5(3) . . ?
C51 K2 C10 119.0(2) . . ?
C63A K2 C10 93.7(4) . . ?
C15 N2 C17 121.7(7) . . ?
C15 N2 Mn2 117.8(6) . . ?
C17 N2 Mn2 120.1(6) . . ?
O2 C2 Mn1 175.9(7) . . ?
C2 O2 K1 165.6(5) . 2_676 ?
C20 Mn2 C19 86.9(3) . . ?
C20 Mn2 N2 98.6(3) . . ?
C19 Mn2 N2 172.9(3) . . ?
C20 Mn2 O6 169.3(3) . . ?
C19 Mn2 O6 93.7(3) . . ?
N2 Mn2 O6 81.7(3) . . ?
C20 Mn2 P3 90.4(3) . . ?
C19 Mn2 P3 103.6(3) . . ?
N2 Mn2 P3 80.9(2) . . ?
O6 Mn2 P3 79.13(16) . . ?
C20 Mn2 P4 93.2(3) . . ?
C19 Mn2 P4 96.4(3) . . ?
N2 Mn2 P4 79.0(2) . . ?
O6 Mn2 P4 97.31(16) . . ?
P3 Mn2 P4 159.88(9) . . ?
C3 P2 C26 106.4(4) . . ?
C3 P2 C22 106.7(4) . . ?
C26 P2 C22 106.5(4) . . ?
C3 P2 Mn1 98.8(2) . . ?
C26 P2 Mn1 121.7(3) . . ?
C22 P2 Mn1 115.1(3) . . ?
C10 O3 Mn1 117.6(5) . . ?
C10 O3 K1 91.1(4) . . ?
Mn1 O3 K1 151.3(2) . . ?
C4 C3 P2 114.5(6) . . ?
C4 C3 H3A 108.6 . . ?
P2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
P2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C16 P3 C41B 103.5(4) . . ?
C16 P3 C41A 103.5(4) . . ?
C16 P3 C45B 105.7(4) . . ?
C41B P3 C45B 109.1(4) . . ?
C16 P3 C45A 105.7(4) . . ?
C41A P3 C45A 109.1(4) . . ?
C16 P3 Mn2 89.4(3) . . ?
C41B P3 Mn2 122.2(3) . . ?
C41A P3 Mn2 122.2(3) . . ?
C45B P3 Mn2 121.1(3) . . ?
C45A P3 Mn2 121.1(3) . . ?
C10 O4 K2 130.8(5) . . ?
C10 O4 K1 97.8(5) . . ?
K2 O4 K1 108.6(2) . . ?
N1 C4 C3 117.2(7) . . ?
N1 C4 C5 117.0(7) . . ?
C3 C4 C5 125.6(7) . . ?
C18 P4 C53 106.0(4) . . ?
C18 P4 C49 105.5(4) . . ?
C53 P4 C49 108.0(4) . . ?
C18 P4 Mn2 99.4(3) . . ?
C53 P4 Mn2 121.4(3) . . ?
C49 P4 Mn2 114.7(3) . . ?
N1 C8 C7 124.7(7) . . ?
N1 C8 C9 112.6(7) . . ?
C7 C8 C9 122.7(7) . . ?
C6 C5 C4 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C11 O5 K1 148.8(5) . . ?
C11 O5 K2 98.3(5) . . ?
K1 O5 K2 109.0(2) . . ?
C8 C7 C6 115.9(7) . . ?
C8 C7 H7 122.1 . . ?
C6 C7 H7 122.1 . . ?
C5 C6 C7 120.6(8) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C11 O6 Mn2 117.0(5) . . ?
C11 O6 K2 90.4(4) . . ?
Mn2 O6 K2 152.5(3) . . ?
C19 O7 K2 164.8(5) . 2_665 ?
C37 C34 C36 110.3(7) . . ?
C37 C34 C35 107.7(7) . . ?
C36 C34 C35 106.2(7) . . ?
C37 C34 P1 110.2(6) . . ?
C36 C34 P1 112.2(5) . . ?
C35 C34 P1 110.0(5) . . ?
O5 C11 O6 124.6(7) . . ?
O5 C11 C16 118.6(8) . . ?
O6 C11 C16 116.8(7) . . ?
O4 C10 O3 124.2(7) . . ?
O4 C10 C9 119.7(7) . . ?
O3 C10 C9 115.9(7) . . ?
O4 C10 K2 33.8(4) . . ?
O3 C10 K2 134.5(5) . . ?
C9 C10 K2 97.4(5) . . ?
C8 C9 C10 105.8(6) . . ?
C8 C9 P1 105.6(5) . . ?
C10 C9 P1 104.1(5) . . ?
C8 C9 H9 113.5 . . ?
C10 C9 H9 113.5 . . ?
P1 C9 H9 113.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C12 C17 122.1(9) . . ?
C13 C12 H12 118.9 . . ?
C17 C12 H12 118.9 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 C13 C14 121.2(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C14 C13 117.3(9) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
N2 C15 C14 121.9(9) . . ?
N2 C15 C16 113.6(7) . . ?
C14 C15 C16 124.4(9) . . ?
C15 C16 C11 103.6(6) . . ?
C15 C16 P3 106.7(6) . . ?
C11 C16 P3 103.9(5) . . ?
C15 C16 H16 113.9 . . ?
C11 C16 H16 113.9 . . ?
P3 C16 H16 113.9 . . ?
C33 C30 C31 108.1(7) . . ?
C33 C30 C32 110.6(6) . . ?
C31 C30 C32 105.9(6) . . ?
C33 C30 P1 114.8(6) . . ?
C31 C30 P1 109.6(5) . . ?
C32 C30 P1 107.5(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C17 N2 119.3(7) . . ?
C18 C17 C12 126.0(8) . . ?
N2 C17 C12 114.6(8) . . ?
C17 C18 P4 113.4(6) . . ?
C17 C18 H18A 108.9 . . ?
P4 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
P4 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O7 C19 Mn2 176.8(8) . . ?
O8 C20 Mn2 173.1(7) . . ?
C24 C22 C23 110.4(7) . . ?
C24 C22 C25 106.6(7) . . ?
C23 C22 C25 108.3(7) . . ?
C24 C22 P2 115.2(6) . . ?
C23 C22 P2 109.9(5) . . ?
C25 C22 P2 106.1(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C29 105.2(7) . . ?
C27 C26 C28 110.3(7) . . ?
C29 C26 C28 105.9(7) . . ?
C27 C26 P2 113.2(6) . . ?
C29 C26 P2 109.6(5) . . ?
C28 C26 P2 112.2(6) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C42A C41A C44A 108.2(9) . . ?
C42A C41A C43A 106.0(8) . . ?
C44A C41A C43A 108.5(8) . . ?
C42A C41A P3 108.7(8) . . ?
C44A C41A P3 113.3(6) . . ?
C43A C41A P3 111.7(6) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42B C41B C43B 110.2(14) . . ?
C42B C41B C44B 106.5(14) . . ?
C43B C41B C44B 108.1(12) . . ?
C42B C41B P3 112.1(16) . . ?
C43B C41B P3 115.9(10) . . ?
C44B C41B P3 103.4(11) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46A C45A C47A 113.4(10) . . ?
C46A C45A C48A 102.3(10) . . ?
C47A C45A C48A 105.8(9) . . ?
C46A C45A P3 111.5(9) . . ?
C47A C45A P3 117.7(7) . . ?
C48A C45A P3 104.4(7) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C48B C45B C46B 116.2(17) . . ?
C48B C45B C47B 105.7(13) . . ?
C46B C45B C47B 102.0(15) . . ?
C48B C45B P3 119.0(11) . . ?
C46B C45B P3 108.1(16) . . ?
C47B C45B P3 103.5(10) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C52 C49 C50 107.0(7) . . ?
C52 C49 C51 107.9(8) . . ?
C50 C49 C51 108.6(7) . . ?
C52 C49 P4 107.3(5) . . ?
C50 C49 P4 116.8(7) . . ?
C51 C49 P4 109.0(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 K2 115.6(6) . . ?
C49 C51 H51A 109.5 . . ?
K2 C51 H51A 65.6 . . ?
C49 C51 H51B 109.5 . . ?
K2 C51 H51B 133.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
K2 C51 H51C 45.0 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C55 107.3(8) . . ?
C56 C53 C54 107.3(7) . . ?
C55 C53 C54 108.8(7) . . ?
C56 C53 P4 109.6(6) . . ?
C55 C53 P4 110.9(6) . . ?
C54 C53 P4 112.7(7) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58A O57A C61A 110.7(17) . . ?
C58A O57A K2 115.1(11) . . ?
C61A O57A K2 113.5(13) . . ?
O57A C58A C59A 105.0(17) . . ?
O57A C58A H58A 110.8 . . ?
C59A C58A H58A 110.8 . . ?
O57A C58A H58B 110.8 . . ?
C59A C58A H58B 110.8 . . ?
H58A C58A H58B 108.8 . . ?
C58A C59A C60A 100.0(19) . . ?
C58A C59A H59A 111.8 . . ?
C60A C59A H59A 111.8 . . ?
C58A C59A H59B 111.8 . . ?
C60A C59A H59B 111.8 . . ?
H59A C59A H59B 109.5 . . ?
C61A C60A C59A 100(2) . . ?
C61A C60A K1 86.4(14) . . ?
C59A C60A K1 141.3(18) . . ?
C61A C60A H60A 111.8 . . ?
C59A C60A H60A 111.8 . . ?
K1 C60A H60A 100.6 . . ?
C61A C60A H60B 111.8 . . ?
C59A C60A H60B 111.8 . . ?
K1 C60A H60B 33.9 . . ?
H60A C60A H60B 109.5 . . ?
O57A C61A C60A 104(2) . . ?
O57A C61A H61A 111.0 . . ?
C60A C61A H61A 111.0 . . ?
O57A C61A H61B 111.0 . . ?
C60A C61A H61B 111.0 . . ?
H61A C61A H61B 109.0 . . ?
C58B O57B C61B 101(3) . . ?
C58B O57B K1 132(2) . . ?
C61B O57B K1 120(2) . . ?
O57B C58B C59B 102(2) . . ?
O57B C58B H58C 111.4 . . ?
C59B C58B H58C 111.4 . . ?
O57B C58B H58D 111.4 . . ?
C59B C58B H58D 111.4 . . ?
H58C C58B H58D 109.2 . . ?
C58B C59B C60B 111(2) . . ?
C58B C59B H59C 109.5 . . ?
C60B C59B H59C 109.5 . . ?
C58B C59B H59D 109.5 . . ?
C60B C59B H59D 109.5 . . ?
H59C C59B H59D 108.1 . . ?
C61B C60B C59B 87(3) . . ?
C61B C60B H60C 114.2 . . ?
C59B C60B H60C 114.2 . . ?
C61B C60B H60D 114.2 . . ?
C59B C60B H60D 114.2 . . ?
H60C C60B H60D 111.4 . . ?
O57B C61B C60B 108(3) . . ?
O57B C61B H61C 110.0 . . ?
C60B C61B H61C 110.0 . . ?
O57B C61B H61D 110.0 . . ?
C60B C61B H61D 110.0 . . ?
H61C C61B H61D 108.4 . . ?
C66A O62A C63A 101.1(12) . . ?
C66A O62A K2 147.0(10) . . ?
C63A O62A K2 106.0(8) . . ?
O62A C63A C64A 109.0(15) . . ?
O62A C63A K2 49.8(6) . . ?
C64A C63A K2 154.4(13) . . ?
O62A C63A H63A 109.9 . . ?
C64A C63A H63A 109.9 . . ?
K2 C63A H63A 72.0 . . ?
O62A C63A H63B 109.9 . . ?
C64A C63A H63B 109.9 . . ?
K2 C63A H63B 92.9 . . ?
H63A C63A H63B 108.3 . . ?
C63A C64A C65A 101.9(17) . . ?
C63A C64A H64A 111.4 . . ?
C65A C64A H64A 111.4 . . ?
C63A C64A H64B 111.4 . . ?
C65A C64A H64B 111.4 . . ?
H64A C64A H64B 109.3 . . ?
C64A C65A C66A 103.6(17) . . ?
C64A C65A H65A 111.0 . . ?
C66A C65A H65A 111.0 . . ?
C64A C65A H65B 111.0 . . ?
C66A C65A H65B 111.0 . . ?
H65A C65A H65B 109.0 . . ?
O62A C66A C65A 112.4(17) . . ?
O62A C66A H66A 109.1 . . ?
C65A C66A H66A 109.1 . . ?
O62A C66A H66B 109.1 . . ?
C65A C66A H66B 109.1 . . ?
H66A C66A H66B 107.9 . . ?
C63B O62B C66B 103.6(12) . . ?
C63B O62B K2 146.0(10) . . ?
C66B O62B K2 96.8(8) . . ?
O62B C63B C64B 107.7(17) . . ?
O62B C63B H63C 110.2 . . ?
C64B C63B H63C 110.2 . . ?
O62B C63B H63D 110.2 . . ?
C64B C63B H63D 110.2 . . ?
H63C C63B H63D 108.5 . . ?
C65B C64B C63B 104.0(17) . . ?
C65B C64B H64C 111.0 . . ?
C63B C64B H64C 111.0 . . ?
C65B C64B H64D 111.0 . . ?
C63B C64B H64D 111.0 . . ?
H64C C64B H64D 109.0 . . ?
C64B C65B C66B 98.4(15) . . ?
C64B C65B H65C 112.1 . . ?
C66B C65B H65C 112.1 . . ?
C64B C65B H65D 112.1 . . ?
C66B C65B H65D 112.1 . . ?
H65C C65B H65D 109.7 . . ?
O62B C66B C65B 111.5(14) . . ?
O62B C66B H66C 109.3 . . ?
C65B C66B H66C 109.3 . . ?
O62B C66B H66D 109.3 . . ?
C65B C66B H66D 109.3 . . ?
H66C C66B H66D 108.0 . . ?
C71A O67A C68A 111.7(13) . . ?
C71A O67A K1 148.3(11) . . ?
C68A O67A K1 99.9(8) . . ?
O67A C68A C69A 108.6(16) . . ?
O67A C68A H68A 110.0 . . ?
C69A C68A H68A 110.0 . . ?
O67A C68A H68B 110.0 . . ?
C69A C68A H68B 110.0 . . ?
H68A C68A H68B 108.4 . . ?
C68A C69A C70A 96.7(19) . . ?
C68A C69A H69A 112.4 . . ?
C70A C69A H69A 112.4 . . ?
C68A C69A H69B 112.4 . . ?
C70A C69A H69B 112.4 . . ?
H69A C69A H69B 110.0 . . ?
C69A C70A C71A 109(2) . . ?
C69A C70A H70A 110.0 . . ?
C71A C70A H70A 110.0 . . ?
C69A C70A H70B 110.0 . . ?
C71A C70A H70B 110.0 . . ?
H70A C70A H70B 108.3 . . ?
O67A C71A C70A 97.2(17) . . ?
O67A C71A H71A 112.3 . . ?
C70A C71A H71A 112.3 . . ?
O67A C71A H71B 112.3 . . ?
C70A C71A H71B 112.3 . . ?
H71A C71A H71B 109.9 . . ?
C68B O67B C71B 98.2(16) . . ?
C68B O67B K1 117.3(9) . . ?
C71B O67B K1 127.3(9) . . ?
O67B C68B C69B 101.1(16) . . ?
O67B C68B H68C 111.5 . . ?
C69B C68B H68C 111.5 . . ?
O67B C68B H68D 111.5 . . ?
C69B C68B H68D 111.5 . . ?
H68C C68B H68D 109.4 . . ?
C70B C69B C68B 93.5(18) . . ?
C70B C69B H69C 113.0 . . ?
C68B C69B H69C 113.0 . . ?
C70B C69B H69D 113.0 . . ?
C68B C69B H69D 113.0 . . ?
H69C C69B H69D 110.4 . . ?
C69B C70B C71B 106.7(17) . . ?
C69B C70B H70C 110.4 . . ?
C71B C70B H70C 110.4 . . ?
C69B C70B H70D 110.4 . . ?
C71B C70B H70D 110.4 . . ?
H70C C70B H70D 108.6 . . ?
O67B C71B C70B 103.3(15) . . ?
O67B C71B H71C 111.1 . . ?
C70B C71B H71C 111.1 . . ?
O67B C71B H71D 111.1 . . ?
C70B C71B H71D 111.1 . . ?
H71C C71B H71D 109.1 . . ?
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 C1 1.750(8) . ?
Mn1 C2 1.774(8) . ?
Mn1 N1 2.052(6) . ?
Mn1 O3 2.099(5) . ?
Mn1 P1 2.321(2) . ?
Mn1 P2 2.327(2) . ?
O1 C1 1.154(9) . ?
K1 O5 2.567(6) . ?
K1 O4 2.720(6) . ?
K1 O2 2.741(6) 2_676 ?
K1 O67A 2.747(7) . ?
K1 O67B 2.747(7) . ?
K1 O3 2.842(5) . ?
K1 O57B 2.852(17) . ?
K1 C60A 3.52(3) . ?
P1 C9 1.849(8) . ?
P1 C30 1.896(7) . ?
P1 C34 1.910(7) . ?
N1 C8 1.353(10) . ?
N1 C4 1.375(8) . ?
K2 O4 2.580(6) . ?
K2 O5 2.718(6) . ?
K2 O7 2.733(6) 2_665 ?
K2 O62A 2.778(7) . ?
K2 O62B 2.778(7) . ?
K2 O6 2.874(5) . ?
K2 O57A 3.050(16) . ?
K2 C51 3.446(10) . ?
K2 C63A 3.494(17) . ?
K2 C10 3.513(8) . ?
N2 C15 1.352(12) . ?
N2 C17 1.378(11) . ?
N2 Mn2 2.056(7) . ?
C2 O2 1.166(9) . ?
Mn2 C20 1.742(8) . ?
Mn2 C19 1.774(7) . ?
Mn2 O6 2.093(6) . ?
Mn2 P3 2.325(3) . ?
Mn2 P4 2.330(3) . ?
P2 C3 1.750(8) . ?
P2 C26 1.873(9) . ?
P2 C22 1.910(8) . ?
O3 C10 1.274(9) . ?
C3 C4 1.393(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
P3 C16 1.838(9) . ?
P3 C41B 1.892(7) . ?
P3 C41A 1.892(7) . ?
P3 C45B 1.898(7) . ?
P3 C45A 1.898(7) . ?
O4 C10 1.234(9) . ?
C4 C5 1.433(11) . ?
P4 C18 1.764(8) . ?
P4 C53 1.887(9) . ?
P4 C49 1.901(8) . ?
C8 C7 1.366(11) . ?
C8 C9 1.512(11) . ?
C5 C6 1.380(12) . ?
C5 H5 0.9500 . ?
O5 C11 1.242(10) . ?
C7 C6 1.422(11) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
O6 C11 1.260(10) . ?
O7 C19 1.156(9) . ?
O8 C20 1.170(9) . ?
C34 C37 1.495(11) . ?
C34 C36 1.536(11) . ?
C34 C35 1.552(11) . ?
C11 C16 1.549(10) . ?
C10 C9 1.530(10) . ?
C9 H9 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C12 C13 1.321(12) . ?
C12 C17 1.454(11) . ?
C12 H12 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C13 C14 1.390(11) . ?
C13 H13 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C14 C15 1.386(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.502(12) . ?
C16 H16 1.0000 . ?
C30 C33 1.520(10) . ?
C30 C31 1.524(9) . ?
C30 C32 1.558(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C17 C18 1.368(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C22 C24 1.517(11) . ?
C22 C23 1.528(12) . ?
C22 C25 1.555(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.524(11) . ?
C26 C29 1.527(11) . ?
C26 C28 1.529(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C41A C42A 1.530(11) . ?
C41A C44A 1.532(12) . ?
C41A C43A 1.552(12) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C41B C42B 1.520(14) . ?
C41B C43B 1.538(15) . ?
C41B C44B 1.555(15) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45A C46A 1.506(12) . ?
C45A C47A 1.518(12) . ?
C45A C48A 1.601(13) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C45B C48B 1.490(15) . ?
C45B C46B 1.511(14) . ?
C45B C47B 1.613(16) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C52 1.533(12) . ?
C49 C50 1.539(12) . ?
C49 C51 1.550(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.498(12) . ?
C53 C55 1.539(12) . ?
C53 C54 1.546(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O57A C58A 1.414(16) . ?
O57A C61A 1.432(17) . ?
C58A C59A 1.523(18) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.536(18) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.501(18) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
O57B C58B 1.410(18) . ?
O57B C61B 1.426(19) . ?
C58B C59B 1.529(19) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.543(19) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.502(19) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
O62A C66A 1.37(2) . ?
O62A C63A 1.489(15) . ?
C63A C64A 1.512(17) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C65A 1.518(18) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A C66A 1.541(18) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
O62B C63B 1.33(2) . ?
O62B C66B 1.495(15) . ?
C63B C64B 1.539(17) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.518(18) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B C66B 1.543(16) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
O67A C71A 1.431(17) . ?
O67A C68A 1.469(16) . ?
C68A C69A 1.501(18) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C69A C70A 1.524(18) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C70A C71A 1.528(19) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
O67B C68B 1.461(16) . ?
O67B C71B 1.472(17) . ?
C68B C69B 1.554(18) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C69B C70B 1.523(18) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C70B C71B 1.554(17) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 P2 C3 C4 155.5(6) . . . . ?
C22 P2 C3 C4 -91.1(6) . . . . ?
Mn1 P2 C3 C4 28.6(6) . . . . ?
C8 N1 C4 C3 163.5(7) . . . . ?
Mn1 N1 C4 C3 -10.9(9) . . . . ?
C8 N1 C4 C5 -12.9(10) . . . . ?
Mn1 N1 C4 C5 172.6(5) . . . . ?
P2 C3 C4 N1 -15.3(9) . . . . ?
P2 C3 C4 C5 160.8(6) . . . . ?
C4 N1 C8 C7 8.7(11) . . . . ?
Mn1 N1 C8 C7 -176.8(6) . . . . ?
C4 N1 C8 C9 -170.5(6) . . . . ?
Mn1 N1 C8 C9 4.0(8) . . . . ?
N1 C4 C5 C6 8.7(11) . . . . ?
C3 C4 C5 C6 -167.4(8) . . . . ?
N1 C8 C7 C6 0.6(11) . . . . ?
C9 C8 C7 C6 179.7(7) . . . . ?
C4 C5 C6 C7 0.2(12) . . . . ?
C8 C7 C6 C5 -4.9(11) . . . . ?
K1 O5 C11 O6 146.3(8) . . . . ?
K2 O5 C11 O6 -4.7(9) . . . . ?
K1 O5 C11 C16 -33.9(15) . . . . ?
K2 O5 C11 C16 175.0(6) . . . . ?
Mn2 O6 C11 O5 -178.2(7) . . . . ?
K2 O6 C11 O5 4.4(9) . . . . ?
Mn2 O6 C11 C16 2.0(9) . . . . ?
K2 O6 C11 C16 -175.3(7) . . . . ?
K2 O4 C10 O3 120.6(7) . . . . ?
K1 O4 C10 O3 -2.3(8) . . . . ?
K2 O4 C10 C9 -54.1(9) . . . . ?
K1 O4 C10 C9 -177.0(6) . . . . ?
K1 O4 C10 K2 -122.9(6) . . . . ?
Mn1 O3 C10 O4 -176.2(6) . . . . ?
K1 O3 C10 O4 2.2(8) . . . . ?
Mn1 O3 C10 C9 -1.4(8) . . . . ?
K1 O3 C10 C9 177.0(6) . . . . ?
Mn1 O3 C10 K2 -134.0(5) . . . . ?
K1 O3 C10 K2 44.3(6) . . . . ?
N1 C8 C9 C10 65.1(8) . . . . ?
C7 C8 C9 C10 -114.0(8) . . . . ?
N1 C8 C9 P1 -44.9(7) . . . . ?
C7 C8 C9 P1 135.9(7) . . . . ?
O4 C10 C9 C8 107.2(8) . . . . ?
O3 C10 C9 C8 -67.9(8) . . . . ?
K2 C10 C9 C8 80.2(5) . . . . ?
O4 C10 C9 P1 -141.7(6) . . . . ?
O3 C10 C9 P1 43.2(8) . . . . ?
K2 C10 C9 P1 -168.7(3) . . . . ?
C30 P1 C9 C8 177.4(5) . . . . ?
C34 P1 C9 C8 -67.8(5) . . . . ?
Mn1 P1 C9 C8 56.0(5) . . . . ?
C30 P1 C9 C10 66.1(5) . . . . ?
C34 P1 C9 C10 -179.1(5) . . . . ?
Mn1 P1 C9 C10 -55.3(5) . . . . ?
C17 C12 C13 C14 -1.0(11) . . . . ?
C12 C13 C14 C15 -5.0(11) . . . . ?
C17 N2 C15 C14 7.1(11) . . . . ?
Mn2 N2 C15 C14 -179.2(6) . . . . ?
C17 N2 C15 C16 -169.7(6) . . . . ?
Mn2 N2 C15 C16 4.0(8) . . . . ?
C13 C14 C15 N2 2.1(11) . . . . ?
C13 C14 C15 C16 178.5(7) . . . . ?
N2 C15 C16 C11 64.9(8) . . . . ?
C14 C15 C16 C11 -111.8(8) . . . . ?
N2 C15 C16 P3 -44.4(7) . . . . ?
C14 C15 C16 P3 138.9(7) . . . . ?
O5 C11 C16 C15 109.7(9) . . . . ?
O6 C11 C16 C15 -70.5(9) . . . . ?
O5 C11 C16 P3 -138.9(7) . . . . ?
O6 C11 C16 P3 40.8(9) . . . . ?
C41B P3 C16 C15 -68.3(6) . . . . ?
C41A P3 C16 C15 -68.3(6) . . . . ?
C45B P3 C16 C15 177.0(5) . . . . ?
C45A P3 C16 C15 177.0(5) . . . . ?
Mn2 P3 C16 C15 54.7(5) . . . . ?
C41B P3 C16 C11 -177.4(5) . . . . ?
C41A P3 C16 C11 -177.4(5) . . . . ?
C45B P3 C16 C11 67.9(6) . . . . ?
C45A P3 C16 C11 67.9(6) . . . . ?
Mn2 P3 C16 C11 -54.4(5) . . . . ?
C9 P1 C30 C33 69.2(7) . . . . ?
C34 P1 C30 C33 -41.6(7) . . . . ?
Mn1 P1 C30 C33 169.1(5) . . . . ?
C9 P1 C30 C31 -52.7(6) . . . . ?
C34 P1 C30 C31 -163.5(6) . . . . ?
Mn1 P1 C30 C31 47.2(6) . . . . ?
C9 P1 C30 C32 -167.4(5) . . . . ?
C34 P1 C30 C32 81.9(5) . . . . ?
Mn1 P1 C30 C32 -67.5(5) . . . . ?
C15 N2 C17 C18 163.7(8) . . . . ?
Mn2 N2 C17 C18 -9.9(9) . . . . ?
C15 N2 C17 C12 -12.3(10) . . . . ?
Mn2 N2 C17 C12 174.1(5) . . . . ?
C13 C12 C17 C18 -166.3(8) . . . . ?
C13 C12 C17 N2 9.4(11) . . . . ?
N2 C17 C18 P4 -15.2(9) . . . . ?
C12 C17 C18 P4 160.4(7) . . . . ?
C53 P4 C18 C17 154.3(6) . . . . ?
C49 P4 C18 C17 -91.3(7) . . . . ?
Mn2 P4 C18 C17 27.7(6) . . . . ?
C3 P2 C26 C27 39.5(7) . . . . ?
C22 P2 C26 C27 -74.1(6) . . . . ?
Mn1 P2 C26 C27 151.2(5) . . . . ?
C3 P2 C26 C29 -77.6(6) . . . . ?
C22 P2 C26 C29 168.8(6) . . . . ?
Mn1 P2 C26 C29 34.0(7) . . . . ?
C3 P2 C26 C28 165.1(5) . . . . ?
C22 P2 C26 C28 51.5(6) . . . . ?
Mn1 P2 C26 C28 -83.3(6) . . . . ?
C16 P3 C41A C42A 74.4(9) . . . . ?
C45A P3 C41A C42A -173.4(8) . . . . ?
Mn2 P3 C41A C42A -23.6(9) . . . . ?
C16 P3 C41A C44A -165.2(8) . . . . ?
C45A P3 C41A C44A -53.0(9) . . . . ?
Mn2 P3 C41A C44A 96.8(7) . . . . ?
C16 P3 C41A C43A -42.3(7) . . . . ?
C45A P3 C41A C43A 70.0(8) . . . . ?
Mn2 P3 C41A C43A -140.2(6) . . . . ?
C16 P3 C41B C42B 63.5(15) . . . . ?
C45B P3 C41B C42B 175.8(14) . . . . ?
Mn2 P3 C41B C42B -34.4(15) . . . . ?
C16 P3 C41B C43B -64.2(12) . . . . ?
C45B P3 C41B C43B 48.1(13) . . . . ?
Mn2 P3 C41B C43B -162.1(11) . . . . ?
C16 P3 C41B C44B 177.8(11) . . . . ?
C45B P3 C41B C44B -69.9(12) . . . . ?
Mn2 P3 C41B C44B 79.9(11) . . . . ?
C16 P3 C45A C46A -58.3(10) . . . . ?
C41A P3 C45A C46A -169.1(9) . . . . ?
Mn2 P3 C45A C46A 40.7(11) . . . . ?
C16 P3 C45A C47A 75.1(9) . . . . ?
C41A P3 C45A C47A -35.7(10) . . . . ?
Mn2 P3 C45A C47A 174.1(8) . . . . ?
C16 P3 C45A C48A -168.1(6) . . . . ?
C41A P3 C45A C48A 81.1(7) . . . . ?
Mn2 P3 C45A C48A -69.0(7) . . . . ?
C16 P3 C45B C48B 152.2(14) . . . . ?
C41B P3 C45B C48B 41.4(14) . . . . ?
Mn2 P3 C45B C48B -108.7(13) . . . . ?
C16 P3 C45B C46B -72.3(15) . . . . ?
C41B P3 C45B C46B 176.9(15) . . . . ?
Mn2 P3 C45B C46B 26.7(16) . . . . ?
C16 P3 C45B C47B 35.3(11) . . . . ?
C41B P3 C45B C47B -75.4(11) . . . . ?
Mn2 P3 C45B C47B 134.4(10) . . . . ?
C52 C49 C51 K2 15.5(8) . . . . ?
C50 C49 C51 K2 131.1(6) . . . . ?
P4 C49 C51 K2 -100.6(5) . . . . ?
C18 P4 C53 C56 -77.9(6) . . . . ?
C49 P4 C53 C56 169.5(6) . . . . ?
Mn2 P4 C53 C56 34.1(7) . . . . ?
C18 P4 C53 C55 163.8(6) . . . . ?
C49 P4 C53 C55 51.2(7) . . . . ?
Mn2 P4 C53 C55 -84.3(6) . . . . ?
C18 P4 C53 C54 41.5(7) . . . . ?
C49 P4 C53 C54 -71.1(6) . . . . ?
Mn2 P4 C53 C54 153.4(5) . . . . ?
C61A O57A C58A C59A 9(2) . . . . ?
K2 O57A C58A C59A 139.2(14) . . . . ?
O57A C58A C59A C60A -33(2) . . . . ?
C58A C59A C60A C61A 44(2) . . . . ?
C58A C59A C60A K1 -53(3) . . . . ?
C58A O57A C61A C60A 20(2) . . . . ?
K2 O57A C61A C60A -111.4(16) . . . . ?
C59A C60A C61A O57A -39(2) . . . . ?
K1 C60A C61A O57A 102.1(15) . . . . ?
C61B O57B C58B C59B -25(4) . . . . ?
K1 O57B C58B C59B 125(3) . . . . ?
O57B C58B C59B C60B -8(4) . . . . ?
C58B C59B C60B C61B 35(4) . . . . ?
C58B O57B C61B C60B 56(4) . . . . ?
K1 O57B C61B C60B -99(3) . . . . ?
C59B C60B C61B O57B -54(4) . . . . ?
C66A O62A C63A C64A -35.8(19) . . . . ?
K2 O62A C63A C64A 163.2(13) . . . . ?
C66A O62A C63A K2 161.0(12) . . . . ?
O62A C63A C64A C65A 30(2) . . . . ?
K2 C63A C64A C65A 60(4) . . . . ?
C63A C64A C65A C66A -12(3) . . . . ?
C63A O62A C66A C65A 28(2) . . . . ?
K2 O62A C66A C65A 172.6(16) . . . . ?
C64A C65A C66A O62A -10(3) . . . . ?
C66B O62B C63B C64B -34(2) . . . . ?
K2 O62B C63B C64B -159.4(13) . . . . ?
O62B C63B C64B C65B 41(2) . . . . ?
C63B C64B C65B C66B -26(2) . . . . ?
C63B O62B C66B C65B 16.6(19) . . . . ?
K2 O62B C66B C65B 169.2(14) . . . . ?
C64B C65B C66B O62B 8(2) . . . . ?
C71A O67A C68A C69A -2(3) . . . . ?
K1 O67A C68A C69A 175.0(19) . . . . ?
O67A C68A C69A C70A -22(3) . . . . ?
C68A C69A C70A C71A 39(3) . . . . ?
C68A O67A C71A C70A 25(3) . . . . ?
K1 O67A C71A C70A -149.9(19) . . . . ?
C69A C70A C71A O67A -41(3) . . . . ?
C71B O67B C68B C69B 60(2) . . . . ?
K1 O67B C68B C69B -160.6(12) . . . . ?
O67B C68B C69B C70B -56(2) . . . . ?
C68B C69B C70B C71B 31(3) . . . . ?
C68B O67B C71B C70B -37(3) . . . . ?
K1 O67B C71B C70B -170.4(14) . . . . ?
C69B C70B C71B O67B 2(3) . . . . ?
