#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105926.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_4105926
loop_
_publ_author_name
'Ryan L. Shook'
'Sonja M. Peterson'
'John Greaves'
'Curtis Moore'
'Arnold L. Rheingold'
'A. S. Borovik'
_publ_section_title
;
 Catalytic Reduction of Dioxygen to Water with a Monomeric Manganese
 Complex at Room Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5810
_journal_page_last               5817
_journal_paper_doi               10.1021/ja106564a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C27.5 H47.5 K Mn N7 O4.5'
_chemical_formula_weight         642.26
_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                95.152(4)
_cell_angle_beta                 92.776(4)
_cell_angle_gamma                106.600(4)
_cell_formula_units_Z            8
_cell_length_a                   15.687(4)
_cell_length_b                   20.310(5)
_cell_length_c                   25.983(7)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.49
_cell_volume                     7877(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            122450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.8139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.146
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1500
_refine_ls_number_reflns         27559
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0918
_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)+(0.1796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.2771
_reflns_number_gt                15605
_reflns_number_total             27559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106564a_si_002.cif
_cod_data_source_block           boro114
_cod_original_cell_volume        7877(3)
_cod_original_formula_sum        'C27.50 H47.50 K Mn N7 O4.50'
_cod_database_code               4105926
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
C1 C 0.3963(5) 0.9664(3) 0.3324(2) 0.0460(16) Uani 1 1 d .
H1A H 0.4322 1.0156 0.3362 0.055 Uiso 1 1 calc R
H1B H 0.3331 0.9643 0.3247 0.055 Uiso 1 1 calc R
C2 C 0.4267(5) 0.9280(3) 0.2887(2) 0.0438(15) Uani 1 1 d .
C3 C 0.3940(5) 0.9207(3) 0.2378(2) 0.0494(17) Uani 1 1 d .
H3 H 0.3472 0.9392 0.2280 0.059 Uiso 1 1 calc R
C4 C 0.4309(5) 0.8860(3) 0.2014(2) 0.0543(19) Uani 1 1 d .
H4 H 0.4064 0.8781 0.1665 0.065 Uiso 1 1 calc R
C5 C 0.5005(5) 0.8630(3) 0.2138(2) 0.0542(18) Uani 1 1 d .
H5 H 0.5250 0.8401 0.1875 0.065 Uiso 1 1 calc R
C6 C 0.5381(5) 0.8721(3) 0.2658(2) 0.0478(17) Uani 1 1 d .
C7 C 0.6661(6) 0.8365(3) 0.2525(3) 0.067(2) Uani 1 1 d .
C8 C 0.7329(5) 0.8069(3) 0.2808(3) 0.063(2) Uani 1 1 d .
C9 C 0.6906(5) 0.7497(3) 0.3124(3) 0.066(2) Uani 1 1 d .
H9A H 0.7367 0.7320 0.3278 0.098 Uiso 1 1 calc R
H9B H 0.6474 0.7124 0.2900 0.098 Uiso 1 1 calc R
H9C H 0.6599 0.7674 0.3400 0.098 Uiso 1 1 calc R
C10 C 0.8018(5) 0.8661(4) 0.3157(3) 0.070(2) Uani 1 1 d .
H10A H 0.7711 0.8860 0.3421 0.104 Uiso 1 1 calc R
H10B H 0.8318 0.9020 0.2943 0.104 Uiso 1 1 calc R
H10C H 0.8461 0.8478 0.3325 0.104 Uiso 1 1 calc R
C11 C 0.7887(6) 0.7784(4) 0.2389(3) 0.084(3) Uani 1 1 d .
H11A H 0.8260 0.7541 0.2559 0.125 Uiso 1 1 calc R
H11B H 0.8268 0.8171 0.2230 0.125 Uiso 1 1 calc R
H11C H 0.7475 0.7464 0.2121 0.125 Uiso 1 1 calc R
C12 C 0.4070(5) 0.9866(3) 0.4270(2) 0.0514(17) Uani 1 1 d .
H12A H 0.4012 0.9626 0.4587 0.062 Uiso 1 1 calc R
H12B H 0.3563 1.0061 0.4231 0.062 Uiso 1 1 calc R
C13 C 0.4931(5) 1.0435(3) 0.4317(2) 0.0543(19) Uani 1 1 d .
H13A H 0.5029 1.0692 0.4668 0.065 Uiso 1 1 calc R
H13B H 0.4914 1.0763 0.4059 0.065 Uiso 1 1 calc R
C14 C 0.6504(5) 1.0546(3) 0.4331(2) 0.0502(17) Uani 1 1 d .
C15 C 0.8151(5) 1.0656(4) 0.4438(3) 0.066(2) Uani 1 1 d .
C16 C 0.8230(5) 1.0821(4) 0.5030(3) 0.071(2) Uani 1 1 d .
H16A H 0.8858 1.1034 0.5152 0.107 Uiso 1 1 calc R
H16B H 0.7997 1.0393 0.5190 0.107 Uiso 1 1 calc R
H16C H 0.7886 1.1140 0.5125 0.107 Uiso 1 1 calc R
C17 C 0.8508(7) 1.1299(5) 0.4185(4) 0.111(4) Uani 1 1 d .
H17A H 0.9105 1.1551 0.4344 0.166 Uiso 1 1 calc R
H17B H 0.8111 1.1592 0.4229 0.166 Uiso 1 1 calc R
H17C H 0.8542 1.1178 0.3814 0.166 Uiso 1 1 calc R
C18 C 0.8640(6) 1.0139(5) 0.4284(3) 0.094(3) Uani 1 1 d .
H18A H 0.8594 1.0047 0.3905 0.140 Uiso 1 1 calc R
H18B H 0.8375 0.9709 0.4434 0.140 Uiso 1 1 calc R
H18C H 0.9269 1.0326 0.4411 0.140 Uiso 1 1 calc R
C19 C 0.3318(5) 0.8716(3) 0.3817(2) 0.0561(19) Uani 1 1 d .
H19A H 0.3209 0.8444 0.3472 0.067 Uiso 1 1 calc R
H19B H 0.2762 0.8823 0.3904 0.067 Uiso 1 1 calc R
C20 C 0.3598(5) 0.8293(3) 0.4232(2) 0.0553(18) Uani 1 1 d .
H20A H 0.3517 0.8489 0.4583 0.066 Uiso 1 1 calc R
H20B H 0.3222 0.7807 0.4175 0.066 Uiso 1 1 calc R
C21 C 0.4812(5) 0.7905(3) 0.4494(2) 0.0418(15) Uani 1 1 d .
C22 C 0.6199(5) 0.7637(4) 0.4802(3) 0.0674(18) Uani 1 1 d U
C23 C 0.6072(11) 0.7626(9) 0.5359(6) 0.074(3) Uani 0.50 1 d PU
H23A H 0.6326 0.8092 0.5538 0.111 Uiso 0.50 1 calc PR
H23B H 0.6371 0.7312 0.5503 0.111 Uiso 0.50 1 calc PR
H23C H 0.5433 0.7464 0.5408 0.111 Uiso 0.50 1 calc PR
C24 C 0.5852(13) 0.6804(8) 0.4504(8) 0.089(4) Uani 0.50 1 d PU
H24A H 0.5206 0.6615 0.4519 0.134 Uiso 0.50 1 calc PR
H24B H 0.6157 0.6519 0.4682 0.134 Uiso 0.50 1 calc PR
H24C H 0.5996 0.6802 0.4141 0.134 Uiso 0.50 1 calc PR
C25 C 0.7120(6) 0.7771(5) 0.4631(3) 0.089(2) Uani 1 1 d U
H25A H 0.7143 0.7394 0.4375 0.133 Uiso 1 1 calc R
H25B H 0.7538 0.7800 0.4931 0.133 Uiso 1 1 calc R
H25C H 0.7285 0.8208 0.4476 0.133 Uiso 1 1 calc R
C23' C 0.6371(12) 0.8252(9) 0.5270(6) 0.080(3) Uani 0.50 1 d PU
H23D H 0.6400 0.8688 0.5128 0.121 Uiso 0.50 1 calc PR
H23E H 0.6936 0.8296 0.5469 0.121 Uiso 0.50 1 calc PR
H23F H 0.5882 0.8144 0.5499 0.121 Uiso 0.50 1 calc PR
C24' C 0.5747(12) 0.6947(9) 0.5009(7) 0.083(3) Uani 0.50 1 d PU
H24D H 0.5099 0.6867 0.4986 0.124 Uiso 0.50 1 calc PR
H24E H 0.5964 0.6964 0.5372 0.124 Uiso 0.50 1 calc PR
H24F H 0.5889 0.6570 0.4802 0.124 Uiso 0.50 1 calc PR
C1A C -0.0660(4) 0.5977(3) 0.6491(2) 0.0380(14) Uani 1 1 d .
H1A1 H -0.1157 0.5544 0.6420 0.046 Uiso 1 1 calc R
H1A2 H -0.0910 0.6371 0.6473 0.046 Uiso 1 1 calc R
C2A C -0.0215(4) 0.6013(3) 0.7024(2) 0.0324(13) Uani 1 1 d .
C3A C -0.0535(4) 0.6270(3) 0.7457(2) 0.0366(13) Uani 1 1 d .
H3A H -0.1016 0.6465 0.7427 0.044 Uiso 1 1 calc R
C4A C -0.0142(3) 0.6239(3) 0.7932(2) 0.0306(12) Uani 1 1 d .
H4A H -0.0345 0.6419 0.8237 0.037 Uiso 1 1 calc R
C5A C 0.0557(3) 0.5943(2) 0.79683(19) 0.0277(12) Uani 1 1 d .
H5A H 0.0829 0.5917 0.8298 0.033 Uiso 1 1 calc R
C6A C 0.0852(3) 0.5688(2) 0.75177(18) 0.0251(12) Uani 1 1 d .
C7A C 0.2039(3) 0.5333(3) 0.79140(18) 0.0288(12) Uani 1 1 d .
C8A C 0.2700(4) 0.4923(3) 0.7816(2) 0.0391(14) Uani 1 1 d .
C9A C 0.3239(5) 0.4894(4) 0.8318(2) 0.065(2) Uani 1 1 d .
H9A1 H 0.3567 0.5365 0.8466 0.098 Uiso 1 1 calc R
H9A2 H 0.3662 0.4632 0.8242 0.098 Uiso 1 1 calc R
H9A3 H 0.2833 0.4668 0.8566 0.098 Uiso 1 1 calc R
C10A C 0.3372(4) 0.5275(3) 0.7430(3) 0.0492(16) Uani 1 1 d .
H10D H 0.3043 0.5320 0.7111 0.074 Uiso 1 1 calc R
H10E H 0.3770 0.4993 0.7348 0.074 Uiso 1 1 calc R
H10F H 0.3726 0.5735 0.7588 0.074 Uiso 1 1 calc R
C11A C 0.2216(4) 0.4181(3) 0.7579(3) 0.0480(16) Uani 1 1 d .
H11D H 0.1776 0.3957 0.7812 0.072 Uiso 1 1 calc R
H11E H 0.2650 0.3922 0.7531 0.072 Uiso 1 1 calc R
H11F H 0.1912 0.4193 0.7243 0.072 Uiso 1 1 calc R
C12A C -0.0449(4) 0.5709(3) 0.5573(2) 0.0424(15) Uani 1 1 d .
H12C H -0.0929 0.5922 0.5497 0.051 Uiso 1 1 calc R
H12D H -0.0016 0.5815 0.5306 0.051 Uiso 1 1 calc R
C13A C -0.0832(4) 0.4954(3) 0.5558(2) 0.0396(14) Uani 1 1 d .
H13C H -0.1385 0.4848 0.5742 0.048 Uiso 1 1 calc R
H13D H -0.0984 0.4745 0.5194 0.048 Uiso 1 1 calc R
C14A C -0.0396(4) 0.3958(3) 0.5728(2) 0.0366(14) Uani 1 1 d .
C15A C 0.0158(4) 0.2953(3) 0.5884(2) 0.0441(15) Uani 1 1 d .
C16A C -0.0712(5) 0.2501(4) 0.6083(3) 0.068(2) Uani 1 1 d .
H16D H -0.0720 0.2629 0.6455 0.103 Uiso 1 1 calc R
H16E H -0.0736 0.2012 0.6022 0.103 Uiso 1 1 calc R
H16F H -0.1230 0.2575 0.5897 0.103 Uiso 1 1 calc R
C17A C 0.0213(5) 0.2706(4) 0.5295(2) 0.0579(18) Uani 1 1 d .
H17D H -0.0294 0.2764 0.5087 0.087 Uiso 1 1 calc R
H17E H 0.0196 0.2218 0.5259 0.087 Uiso 1 1 calc R
H17F H 0.0771 0.2984 0.5174 0.087 Uiso 1 1 calc R
C18A C 0.0976(5) 0.2876(4) 0.6196(3) 0.067(2) Uani 1 1 d .
H18D H 0.1521 0.3139 0.6052 0.101 Uiso 1 1 calc R
H18E H 0.0953 0.2387 0.6174 0.101 Uiso 1 1 calc R
H18F H 0.0975 0.3054 0.6559 0.101 Uiso 1 1 calc R
C19A C 0.0614(4) 0.6715(3) 0.6102(2) 0.0406(14) Uani 1 1 d .
H19C H 0.0769 0.6925 0.6466 0.049 Uiso 1 1 calc R
H19D H 0.0308 0.7001 0.5919 0.049 Uiso 1 1 calc R
C20A C 0.1452(4) 0.6707(3) 0.5848(2) 0.0475(16) Uani 1 1 d .
H20C H 0.1339 0.6664 0.5466 0.057 Uiso 1 1 calc R
H20D H 0.1927 0.7144 0.5957 0.057 Uiso 1 1 calc R
C21A C 0.2540(4) 0.6105(3) 0.5845(2) 0.0405(14) Uani 1 1 d .
C22A C 0.3673(5) 0.5422(4) 0.5836(3) 0.062(2) Uani 1 1 d .
C23A C 0.4412(5) 0.5968(5) 0.6162(3) 0.084(3) Uani 1 1 d .
H23G H 0.4423 0.6426 0.6066 0.126 Uiso 1 1 calc R
H23H H 0.4986 0.5885 0.6101 0.126 Uiso 1 1 calc R
H23I H 0.4306 0.5946 0.6529 0.126 Uiso 1 1 calc R
C24A C 0.3819(6) 0.5466(6) 0.5248(3) 0.108(4) Uani 1 1 d .
H24G H 0.3299 0.5155 0.5039 0.162 Uiso 1 1 calc R
H24H H 0.4353 0.5330 0.5168 0.162 Uiso 1 1 calc R
H24I H 0.3897 0.5941 0.5168 0.162 Uiso 1 1 calc R
C25A C 0.3604(5) 0.4704(5) 0.5990(4) 0.085(3) Uani 1 1 d .
H25D H 0.3552 0.4705 0.6365 0.127 Uiso 1 1 calc R
H25E H 0.4139 0.4576 0.5900 0.127 Uiso 1 1 calc R
H25F H 0.3075 0.4370 0.5805 0.127 Uiso 1 1 calc R
C1B C 0.3396(4) 1.0114(3) 0.8544(2) 0.0368(13) Uani 1 1 d .
H1B1 H 0.3801 1.0593 0.8598 0.044 Uiso 1 1 calc R
H1B2 H 0.2779 1.0136 0.8577 0.044 Uiso 1 1 calc R
C2B C 0.3469(4) 0.9796(3) 0.8009(2) 0.0346(13) Uani 1 1 d .
C3B C 0.2984(4) 0.9869(3) 0.7582(3) 0.0503(16) Uani 1 1 d .
H3B H 0.2525 1.0088 0.7615 0.060 Uiso 1 1 calc R
C4B C 0.3161(5) 0.9624(3) 0.7103(2) 0.0535(18) Uani 1 1 d .
H4B H 0.2834 0.9681 0.6801 0.064 Uiso 1 1 calc R
C5B C 0.3816(4) 0.9296(3) 0.7059(2) 0.0454(16) Uani 1 1 d .
H5B H 0.3944 0.9128 0.6727 0.055 Uiso 1 1 calc R
C6B C 0.4289(4) 0.9212(3) 0.7503(2) 0.0329(13) Uani 1 1 d .
C7B C 0.5200(4) 0.8569(3) 0.7097(2) 0.0445(16) Uani 1 1 d .
C8B C 0.6043(5) 0.8349(3) 0.7184(2) 0.0513(18) Uani 1 1 d .
C9B C 0.5825(6) 0.7754(4) 0.7522(3) 0.077(2) Uani 1 1 d .
H9B1 H 0.5534 0.7882 0.7824 0.116 Uiso 1 1 calc R
H9B2 H 0.6377 0.7658 0.7637 0.116 Uiso 1 1 calc R
H9B3 H 0.5424 0.7341 0.7321 0.116 Uiso 1 1 calc R
C10B C 0.6814(5) 0.8939(4) 0.7442(3) 0.0619(19) Uani 1 1 d .
H10G H 0.6926 0.9327 0.7230 0.093 Uiso 1 1 calc R
H10H H 0.7350 0.8785 0.7475 0.093 Uiso 1 1 calc R
H10I H 0.6665 0.9088 0.7786 0.093 Uiso 1 1 calc R
C11B C 0.6310(7) 0.8099(6) 0.6648(3) 0.109(4) Uani 1 1 d .
H11G H 0.5821 0.7710 0.6481 0.163 Uiso 1 1 calc R
H11H H 0.6847 0.7950 0.6698 0.163 Uiso 1 1 calc R
H11I H 0.6428 0.8478 0.6429 0.163 Uiso 1 1 calc R
C12B C 0.3895(4) 1.0120(3) 0.9458(2) 0.0368(14) Uani 1 1 d .
H12E H 0.3925 0.9815 0.9731 0.044 Uiso 1 1 calc R
H12F H 0.3441 1.0358 0.9542 0.044 Uiso 1 1 calc R
C13B C 0.4778(4) 1.0640(3) 0.9446(2) 0.0360(13) Uani 1 1 d .
H13E H 0.4712 1.1030 0.9260 0.043 Uiso 1 1 calc R
H13F H 0.5035 1.0824 0.9803 0.043 Uiso 1 1 calc R
C14B C 0.6255(4) 1.0691(3) 0.9209(2) 0.0366(13) Uani 1 1 d .
C15B C 0.7792(4) 1.0686(3) 0.9023(2) 0.0443(15) Uani 1 1 d .
C16B C 0.8139(4) 1.0760(4) 0.9585(3) 0.063(2) Uani 1 1 d .
H16G H 0.7903 1.1090 0.9787 0.094 Uiso 1 1 calc R
H16H H 0.8793 1.0928 0.9612 0.094 Uiso 1 1 calc R
H16I H 0.7948 1.0309 0.9720 0.094 Uiso 1 1 calc R
C17B C 0.8152(4) 1.0161(3) 0.8701(3) 0.063(2) Uani 1 1 d .
H17G H 0.7978 0.9716 0.8846 0.094 Uiso 1 1 calc R
H17H H 0.8804 1.0333 0.8713 0.094 Uiso 1 1 calc R
H17I H 0.7903 1.0100 0.8341 0.094 Uiso 1 1 calc R
C18B C 0.8099(5) 1.1385(3) 0.8801(3) 0.068(2) Uani 1 1 d .
H18G H 0.7927 1.1321 0.8428 0.102 Uiso 1 1 calc R
H18H H 0.8749 1.1572 0.8860 0.102 Uiso 1 1 calc R
H18I H 0.7817 1.1708 0.8974 0.102 Uiso 1 1 calc R
C19B C 0.2884(4) 0.9047(3) 0.8966(2) 0.0380(14) Uani 1 1 d .
H19E H 0.2641 0.8846 0.8609 0.046 Uiso 1 1 calc R
H19F H 0.2397 0.9153 0.9155 0.046 Uiso 1 1 calc R
C20B C 0.3234(4) 0.8535(3) 0.9238(2) 0.0391(14) Uani 1 1 d .
H20E H 0.3317 0.8672 0.9616 0.047 Uiso 1 1 calc R
H20F H 0.2804 0.8068 0.9172 0.047 Uiso 1 1 calc R
C21B C 0.4388(4) 0.8006(3) 0.9168(2) 0.0351(13) Uani 1 1 d .
C22B C 0.5656(4) 0.7497(3) 0.9133(2) 0.0404(14) Uani 1 1 d .
C23B C 0.5206(5) 0.6807(3) 0.8805(2) 0.0507(17) Uani 1 1 d .
H23J H 0.4575 0.6649 0.8873 0.076 Uiso 1 1 calc R
H23K H 0.5500 0.6463 0.8896 0.076 Uiso 1 1 calc R
H23L H 0.5256 0.6869 0.8437 0.076 Uiso 1 1 calc R
C24B C 0.5708(5) 0.7376(4) 0.9714(2) 0.0595(19) Uani 1 1 d .
H24J H 0.5857 0.7822 0.9929 0.089 Uiso 1 1 calc R
H24K H 0.6170 0.7150 0.9780 0.089 Uiso 1 1 calc R
H24L H 0.5131 0.7082 0.9799 0.089 Uiso 1 1 calc R
C25B C 0.6625(5) 0.7798(4) 0.8986(3) 0.0610(19) Uani 1 1 d .
H25G H 0.6618 0.7893 0.8623 0.091 Uiso 1 1 calc R
H25H H 0.6958 0.7463 0.9033 0.091 Uiso 1 1 calc R
H25I H 0.6914 0.8228 0.9209 0.091 Uiso 1 1 calc R
C1C C -0.0010(4) 0.4153(3) 0.83303(19) 0.0337(13) Uani 1 1 d .
H1C1 H 0.0205 0.3743 0.8262 0.040 Uiso 1 1 calc R
H1C2 H 0.0516 0.4567 0.8381 0.040 Uiso 1 1 calc R
C2C C -0.0588(4) 0.4202(3) 0.7877(2) 0.0315(13) Uani 1 1 d .
C3C C -0.0510(4) 0.3943(3) 0.7374(2) 0.0377(14) Uani 1 1 d .
H3C H -0.0085 0.3701 0.7304 0.045 Uiso 1 1 calc R
C4C C -0.1056(4) 0.4045(3) 0.6984(2) 0.0485(17) Uani 1 1 d .
H4C H -0.1008 0.3875 0.6638 0.058 Uiso 1 1 calc R
C5C C -0.1674(4) 0.4388(3) 0.7086(2) 0.0456(16) Uani 1 1 d .
H5C H -0.2054 0.4449 0.6810 0.055 Uiso 1 1 calc R
C6C C -0.1753(4) 0.4653(3) 0.7601(2) 0.0332(13) Uani 1 1 d .
C7C C -0.2774(4) 0.5274(3) 0.7430(2) 0.0450(16) Uani 1 1 d .
C8C C -0.3427(4) 0.5626(4) 0.7689(2) 0.0497(16) Uani 1 1 d .
C9C C -0.4067(5) 0.5780(5) 0.7264(3) 0.079(3) Uani 1 1 d .
H9C1 H -0.4389 0.5349 0.7051 0.118 Uiso 1 1 calc R
H9C2 H -0.3717 0.6107 0.7044 0.118 Uiso 1 1 calc R
H9C3 H -0.4497 0.5980 0.7431 0.118 Uiso 1 1 calc R
C10C C -0.3991(4) 0.5192(4) 0.8068(2) 0.0534(17) Uani 1 1 d .
H10J H -0.3616 0.5195 0.8382 0.080 Uiso 1 1 calc R
H10K H -0.4243 0.4716 0.7906 0.080 Uiso 1 1 calc R
H10L H -0.4475 0.5386 0.8160 0.080 Uiso 1 1 calc R
C11C C -0.2868(4) 0.6322(4) 0.7977(3) 0.0587(18) Uani 1 1 d .
H11J H -0.3265 0.6588 0.8098 0.088 Uiso 1 1 calc R
H11K H -0.2464 0.6582 0.7741 0.088 Uiso 1 1 calc R
H11L H -0.2519 0.6240 0.8274 0.088 Uiso 1 1 calc R
C12C C -0.1130(4) 0.3386(3) 0.8791(2) 0.0338(13) Uani 1 1 d .
H12G H -0.0801 0.3053 0.8871 0.041 Uiso 1 1 calc R
H12H H -0.1438 0.3239 0.8440 0.041 Uiso 1 1 calc R
C13C C -0.1812(4) 0.3396(3) 0.9189(2) 0.0323(13) Uani 1 1 d .
H13G H -0.2334 0.2980 0.9116 0.039 Uiso 1 1 calc R
H13H H -0.1544 0.3398 0.9542 0.039 Uiso 1 1 calc R
C14C C -0.2671(3) 0.4093(2) 0.9498(2) 0.0298(12) Uani 1 1 d .
C15C C -0.3334(4) 0.5010(3) 0.9860(2) 0.0441(15) Uani 1 1 d .
C16C C -0.3561(4) 0.5616(3) 0.9647(2) 0.0483(16) Uani 1 1 d .
H16J H -0.3028 0.5917 0.9516 0.072 Uiso 1 1 calc R
H16K H -0.3770 0.5878 0.9923 0.072 Uiso 1 1 calc R
H16L H -0.4031 0.5445 0.9364 0.072 Uiso 1 1 calc R
C17C C -0.2462(5) 0.5355(4) 1.0241(3) 0.069(2) Uani 1 1 d .
H17J H -0.2244 0.4992 1.0375 0.103 Uiso 1 1 calc R
H17K H -0.2606 0.5638 1.0530 0.103 Uiso 1 1 calc R
H17L H -0.2000 0.5647 1.0051 0.103 Uiso 1 1 calc R
C18C C -0.4021(5) 0.4618(4) 1.0169(3) 0.070(2) Uani 1 1 d .
H18J H -0.4550 0.4362 0.9941 0.106 Uiso 1 1 calc R
H18K H -0.4183 0.4937 1.0425 0.106 Uiso 1 1 calc R
H18L H -0.3789 0.4293 1.0348 0.106 Uiso 1 1 calc R
C19C C 0.0109(4) 0.4287(3) 0.92781(19) 0.0301(12) Uani 1 1 d .
H19G H 0.0574 0.4044 0.9258 0.036 Uiso 1 1 calc R
H19H H -0.0233 0.4150 0.9581 0.036 Uiso 1 1 calc R
C20C C 0.0548(4) 0.5075(3) 0.9339(2) 0.0357(13) Uani 1 1 d .
H20G H 0.0823 0.5233 0.9697 0.043 Uiso 1 1 calc R
H20H H 0.1019 0.5198 0.9095 0.043 Uiso 1 1 calc R
C21C C 0.0116(4) 0.6100(3) 0.93750(19) 0.0335(13) Uani 1 1 d .
C22C C -0.0358(4) 0.7182(3) 0.9456(2) 0.0390(14) Uani 1 1 d .
C23C C 0.0380(5) 0.7628(3) 0.9176(3) 0.0570(18) Uani 1 1 d .
H23M H 0.0953 0.7567 0.9294 0.086 Uiso 1 1 calc R
H23N H 0.0401 0.8114 0.9251 0.086 Uiso 1 1 calc R
H23O H 0.0265 0.7492 0.8802 0.086 Uiso 1 1 calc R
C24C C -0.0155(5) 0.7347(3) 1.0037(2) 0.0562(18) Uani 1 1 d .
H24M H -0.0623 0.7040 1.0213 0.084 Uiso 1 1 calc R
H24N H -0.0135 0.7828 1.0138 0.084 Uiso 1 1 calc R
H24O H 0.0422 0.7280 1.0135 0.084 Uiso 1 1 calc R
C25C C -0.1272(5) 0.7304(3) 0.9300(3) 0.062(2) Uani 1 1 d .
H25J H -0.1393 0.7218 0.8922 0.092 Uiso 1 1 calc R
H25K H -0.1248 0.7783 0.9415 0.092 Uiso 1 1 calc R
H25L H -0.1749 0.6988 0.9465 0.092 Uiso 1 1 calc R
C1S C 0.2450(7) 0.7408(5) 0.7946(4) 0.092(2) Uani 1 1 d U
C2S C 0.2263(7) 0.7597(5) 0.7560(4) 0.101(2) Uani 1 1 d U
C3S C 0.1436(6) 0.7843(5) 0.7668(4) 0.100(3) Uani 1 1 d U
H3S1 H 0.1386 0.7902 0.8042 0.150 Uiso 1 1 calc R
H3S2 H 0.0898 0.7497 0.7502 0.150 Uiso 1 1 calc R
H3S3 H 0.1498 0.8284 0.7527 0.150 Uiso 1 1 calc R
C4S C 0.2645(6) 0.7511(5) 0.7090(3) 0.102(3) Uani 1 1 d U
H4S1 H 0.3266 0.7802 0.7118 0.153 Uiso 1 1 calc R
H4S2 H 0.2308 0.7645 0.6810 0.153 Uiso 1 1 calc R
H4S3 H 0.2626 0.7026 0.7013 0.153 Uiso 1 1 calc R
C5S C 0.3401(7) 0.7160(5) 0.7930(4) 0.104(3) Uani 1 1 d .
H5S1 H 0.3470 0.6991 0.7573 0.156 Uiso 1 1 calc R
H5S2 H 0.3364 0.6792 0.8154 0.156 Uiso 1 1 calc R
H5S3 H 0.3916 0.7557 0.8053 0.156 Uiso 1 1 calc R
K1 K 0.39881(13) 0.78381(8) 0.57647(5) 0.0672(5) Uani 1 1 d .
K2 K 0.27927(10) 0.65748(10) 0.45981(7) 0.0785(6) Uani 1 1 d .
K3 K 0.24253(9) 0.65233(7) 0.91920(5) 0.0504(4) Uani 1 1 d .
K4 K 0.38882(10) 0.75908(6) 1.03917(5) 0.0488(4) Uani 1 1 d .
Mn1 Mn 0.52441(7) 0.91443(4) 0.38556(3) 0.0425(3) Uani 1 1 d .
Mn1A Mn 0.07634(5) 0.53745(4) 0.62786(3) 0.0298(2) Uani 1 1 d .
Mn1B Mn 0.47200(5) 0.94083(4) 0.87383(3) 0.0281(2) Uani 1 1 d .
Mn1C Mn -0.12301(5) 0.47767(4) 0.88126(3) 0.0260(2) Uani 1 1 d .
N1 N 0.4055(4) 0.9367(2) 0.38091(18) 0.0481(13) Uani 1 1 d .
N2 N 0.4959(4) 0.9032(2) 0.30273(18) 0.0453(13) Uani 1 1 d .
N3 N 0.5678(4) 1.0112(2) 0.42219(17) 0.0442(13) Uani 1 1 d .
N4 N 0.4526(4) 0.8327(3) 0.41890(19) 0.0470(13) Uani 1 1 d .
N5 N 0.6064(4) 0.8511(3) 0.28430(19) 0.0488(13) Uani 1 1 d .
N6 N 0.7183(4) 1.0295(3) 0.4256(2) 0.0609(16) Uani 1 1 d .
H6N1 H 0.7063 0.9882 0.4084 0.073 Uiso 1 1 calc R
N7 N 0.5662(4) 0.7893(3) 0.4449(2) 0.0644(17) Uani 1 1 d .
H7N1 H 0.5915 0.8059 0.4175 0.077 Uiso 1 1 calc R
N1A N 0.0004(3) 0.5999(2) 0.60906(17) 0.0355(11) Uani 1 1 d .
N2A N 0.0449(3) 0.5719(2) 0.70462(15) 0.0252(9) Uani 1 1 d .
N3A N -0.0188(3) 0.4664(2) 0.58042(16) 0.0354(11) Uani 1 1 d .
N4A N 0.1741(3) 0.6109(2) 0.60025(19) 0.0394(12) Uani 1 1 d .
N5A N 0.1518(3) 0.5364(2) 0.74984(16) 0.0282(10) Uani 1 1 d .
N6A N 0.0185(3) 0.3676(2) 0.59489(17) 0.0381(12) Uani 1 1 d .
H6N2 H 0.0628 0.3957 0.6154 0.046 Uiso 1 1 calc R
N7A N 0.2802(3) 0.5539(3) 0.5949(2) 0.0487(13) Uani 1 1 d .
H7N2 H 0.2422 0.5215 0.6095 0.058 Uiso 1 1 calc R
N1B N 0.3635(3) 0.9702(2) 0.89480(17) 0.0367(11) Uani 1 1 d .
N2B N 0.4119(3) 0.9462(2) 0.79757(16) 0.0304(10) Uani 1 1 d .
N3B N 0.5370(3) 1.0294(2) 0.91737(16) 0.0307(10) Uani 1 1 d .
N4B N 0.4093(3) 0.8535(2) 0.90331(18) 0.0325(11) Uani 1 1 d .
N5B N 0.4986(3) 0.8920(2) 0.75122(17) 0.0395(12) Uani 1 1 d .
N6B N 0.6810(3) 1.0406(2) 0.89707(18) 0.0402(12) Uani 1 1 d .
H6N3 H 0.6576 1.0020 0.8766 0.048 Uiso 1 1 calc R
N7B N 0.5209(3) 0.8013(2) 0.90387(19) 0.0395(12) Uani 1 1 d .
H7N3 H 0.5504 0.8365 0.8881 0.047 Uiso 1 1 calc R
N1C N -0.0486(3) 0.4098(2) 0.88047(15) 0.0274(10) Uani 1 1 d .
N2C N -0.1212(3) 0.4538(2) 0.79894(15) 0.0291(10) Uani 1 1 d .
N3C N -0.2088(3) 0.4016(2) 0.91524(17) 0.0320(10) Uani 1 1 d .
N4C N -0.0151(3) 0.5405(2) 0.92278(15) 0.0315(10) Uani 1 1 d .
N5C N -0.2344(3) 0.5002(2) 0.77703(17) 0.0374(11) Uani 1 1 d .
N6C N -0.3025(3) 0.4642(3) 0.9453(2) 0.0486(14) Uani 1 1 d .
H6N4 H -0.3061 0.4776 0.9142 0.058 Uiso 1 1 calc R
N7C N -0.0495(3) 0.6441(2) 0.93056(17) 0.0370(12) Uani 1 1 d .
H7N4 H -0.1022 0.6200 0.9158 0.044 Uiso 1 1 calc R
O1 O 0.6305(3) 0.89579(19) 0.38431(15) 0.0491(11) Uani 1 1 d .
H1 H 0.6237 0.8576 0.3667 0.074 Uiso 1 1 calc R
O2 O 0.6729(4) 0.8478(3) 0.20653(19) 0.0901(18) Uani 1 1 d .
O3 O 0.6631(3) 1.1185(2) 0.45079(18) 0.0657(14) Uani 1 1 d .
O4 O 0.4316(3) 0.7550(2) 0.47979(15) 0.0486(11) Uani 1 1 d .
O1A O 0.1406(2) 0.48236(18) 0.65000(13) 0.0319(8) Uani 1 1 d .
H1A3 H 0.1807 0.5052 0.6727 0.048 Uiso 1 1 calc R
O2A O 0.2044(3) 0.5600(2) 0.83628(14) 0.0414(10) Uani 1 1 d .
O3A O -0.1086(3) 0.3600(2) 0.54687(16) 0.0505(11) Uani 1 1 d .
O4A O 0.3021(3) 0.6571(2) 0.56190(17) 0.0575(13) Uani 1 1 d .
O1B O 0.5683(2) 0.91741(16) 0.85028(13) 0.0312(8) Uani 1 1 d .
H1B3 H 0.5509 0.8826 0.8281 0.047 Uiso 1 1 calc R
O2B O 0.4767(3) 0.8409(2) 0.66574(16) 0.0659(14) Uani 1 1 d .
O3B O 0.6508(3) 1.1283(2) 0.94433(16) 0.0501(11) Uani 1 1 d .
O4B O 0.3921(3) 0.75106(18) 0.93953(15) 0.0400(10) Uani 1 1 d .
O1C O -0.1882(2) 0.53835(17) 0.87675(13) 0.0319(8) Uani 1 1 d .
H1C H -0.2371 0.5185 0.8597 0.048 Uiso 1 1 calc R
O2C O -0.2662(3) 0.5318(3) 0.69621(16) 0.0648(13) Uani 1 1 d .
O3C O -0.2923(2) 0.36904(17) 0.98394(14) 0.0322(9) Uani 1 1 d .
O4C O 0.0886(2) 0.64195(18) 0.95663(14) 0.0386(9) Uani 1 1 d .
O1S O 0.2174(4) 0.7380(3) 0.8434(2) 0.0899(16) Uani 1 1 d U
O2S O 0.5209(5) 0.7670(5) 1.1001(3) 0.061(3) Uani 0.50 1 d P
O3S O 0.3141(8) 0.6630(9) 0.3721(4) 0.147(7) Uani 0.50 1 d P
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'
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'
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
N1 C1 C2 110.7(5) . .
N2 C2 C3 120.9(6) . .
N2 C2 C1 114.0(5) . .
C3 C2 C1 125.0(6) . .
C2 C3 C4 118.4(6) . .
C5 C4 C3 121.9(6) . .
C4 C5 C6 121.1(6) . .
N5 C6 N2 115.8(5) . .
N5 C6 C5 128.0(6) . .
N2 C6 C5 116.1(6) . .
O2 C7 N5 126.9(7) . .
O2 C7 C8 120.9(8) . .
N5 C7 C8 112.0(6) . .
C9 C8 C7 114.1(7) . .
C9 C8 C10 110.0(6) . .
C7 C8 C10 109.3(5) . .
C9 C8 C11 108.5(6) . .
C7 C8 C11 108.7(6) . .
C10 C8 C11 105.8(6) . .
N1 C12 C13 109.2(5) . .
C12 C13 N3 108.0(5) . .
C12 C13 K1 147.9(4) . 2_676
N3 C13 K1 101.2(4) . 2_676
O3 C14 N6 121.1(7) . .
O3 C14 N3 121.1(6) . .
N6 C14 N3 117.7(5) . .
C17 C15 C18 110.2(8) . .
C17 C15 N6 111.6(6) . .
C18 C15 N6 104.8(6) . .
C17 C15 C16 110.6(7) . .
C18 C15 C16 110.4(6) . .
N6 C15 C16 109.1(6) . .
N1 C19 C20 108.1(5) . .
N4 C20 C19 108.6(5) . .
O4 C21 N7 122.0(5) . .
O4 C21 N4 122.3(6) . .
N7 C21 N4 115.7(6) . .
N7 C22 C23 123.3(9) . .
N7 C22 C25 109.9(6) . .
C23 C22 C25 118.7(9) . .
N7 C22 C24' 116.9(9) . .
C23 C22 C24' 60.6(10) . .
C25 C22 C24' 119.7(9) . .
N7 C22 C23' 98.1(8) . .
C23 C22 C23' 48.2(9) . .
C25 C22 C23' 99.7(9) . .
C24' C22 C23' 108.6(11) . .
N7 C22 C24 94.5(8) . .
C23 C22 C24 108.9(11) . .
C25 C22 C24 93.8(9) . .
C24' C22 C24 48.5(9) . .
C23' C22 C24 157.1(11) . .
N1A C1A C2A 110.0(4) . .
N2A C2A C3A 123.2(5) . .
N2A C2A C1A 115.2(5) . .
C3A C2A C1A 121.3(5) . .
C4A C3A C2A 118.2(5) . .
C3A C4A C5A 120.1(5) . .
C6A C5A C4A 119.3(5) . .
N2A C6A N5A 114.7(4) . .
N2A C6A C5A 120.0(5) . .
N5A C6A C5A 125.3(5) . .
O2A C7A N5A 127.6(5) . .
O2A C7A C8A 117.1(4) . .
N5A C7A C8A 115.4(4) . .
C7A C8A C9A 111.5(5) . .
C7A C8A C11A 110.8(5) . .
C9A C8A C11A 108.8(5) . .
C7A C8A C10A 109.6(5) . .
C9A C8A C10A 107.8(5) . .
C11A C8A C10A 108.3(5) . .
C13A C12A N1A 109.9(5) . .
N3A C13A C12A 109.6(4) . .
O3A C14A N6A 122.0(6) . .
O3A C14A N3A 121.8(5) . .
N6A C14A N3A 116.3(5) . .
N6A C15A C18A 108.0(5) . .
N6A C15A C16A 110.3(5) . .
C18A C15A C16A 110.1(6) . .
N6A C15A C17A 110.6(5) . .
C18A C15A C17A 108.1(5) . .
C16A C15A C17A 109.7(5) . .
N1A C19A C20A 110.5(5) . .
N4A C20A C19A 108.9(5) . .
O4A C21A N4A 123.8(6) . .
O4A C21A N7A 121.1(5) . .
N4A C21A N7A 115.1(5) . .
O4A C21A K2 41.1(3) . .
N4A C21A K2 111.6(4) . .
N7A C21A K2 116.0(4) . .
N7A C22A C23A 108.8(6) . .
N7A C22A C25A 104.9(6) . .
C23A C22A C25A 111.2(6) . .
N7A C22A C24A 109.9(6) . .
C23A C22A C24A 110.0(7) . .
C25A C22A C24A 111.8(7) . .
N1B C1B C2B 110.9(4) . .
C3B C2B N2B 121.9(5) . .
C3B C2B C1B 123.3(6) . .
N2B C2B C1B 114.6(4) . .
C2B C3B C4B 119.3(6) . .
C3B C4B C5B 119.9(6) . .
C4B C5B C6B 119.7(6) . .
N2B C6B N5B 114.1(4) . .
N2B C6B C5B 120.3(5) . .
N5B C6B C5B 125.5(5) . .
O2B C7B N5B 126.1(6) . .
O2B C7B C8B 118.9(5) . .
N5B C7B C8B 115.0(5) . .
C10B C8B C7B 111.8(5) . .
C10B C8B C9B 110.3(6) . .
C7B C8B C9B 107.6(6) . .
C10B C8B C11B 108.7(7) . .
C7B C8B C11B 108.5(6) . .
C9B C8B C11B 109.9(6) . .
N1B C12B C13B 109.9(4) . .
N3B C13B C12B 108.0(4) . .
O3B C14B N6B 122.2(5) . .
O3B C14B N3B 121.9(5) . .
N6B C14B N3B 115.9(5) . .
N6B C15B C16B 110.5(5) . .
N6B C15B C18B 111.2(5) . .
C16B C15B C18B 110.3(6) . .
N6B C15B C17B 106.3(5) . .
C16B C15B C17B 109.9(6) . .
C18B C15B C17B 108.6(6) . .
N1B C19B C20B 109.2(4) . .
N4B C20B C19B 107.8(4) . .
O4B C21B N7B 120.3(5) . .
O4B C21B N4B 123.3(5) . .
N7B C21B N4B 116.4(5) . .
O4B C21B K4 39.7(3) . .
N7B C21B K4 116.0(3) . .
N4B C21B K4 112.9(3) . .
N7B C22B C23B 111.7(5) . .
N7B C22B C25B 105.8(5) . .
C23B C22B C25B 110.4(5) . .
N7B C22B C24B 112.2(5) . .
C23B C22B C24B 109.4(5) . .
C25B C22B C24B 107.2(5) . .
N1C C1C C2C 111.8(4) . .
N2C C2C C3C 121.8(5) . .
N2C C2C C1C 114.5(4) . .
C3C C2C C1C 123.7(5) . .
C4C C3C C2C 118.4(5) . .
C3C C4C C5C 120.8(5) . .
C4C C5C C6C 120.6(5) . .
N2C C6C N5C 114.0(5) . .
N2C C6C C5C 118.0(5) . .
N5C C6C C5C 127.9(5) . .
O2C C7C N5C 128.3(6) . .
O2C C7C C8C 119.1(5) . .
N5C C7C C8C 112.4(5) . .
C10C C8C C11C 109.6(6) . .
C10C C8C C7C 113.1(5) . .
C11C C8C C7C 107.7(5) . .
C10C C8C C9C 108.6(5) . .
C11C C8C C9C 107.8(6) . .
C7C C8C C9C 110.0(5) . .
N1C C12C C13C 109.4(4) . .
N3C C13C C12C 107.7(4) . .
O3C C14C N3C 123.9(5) . .
O3C C14C N6C 119.9(5) . .
N3C C14C N6C 116.2(5) . .
O3C C14C K4 39.6(2) . 2_567
N3C C14C K4 102.8(3) . 2_567
N6C C14C K4 125.5(4) . 2_567
N6C C15C C18C 118.4(6) . .
N6C C15C C16C 108.4(5) . .
C18C C15C C16C 113.5(5) . .
N6C C15C C17C 103.5(5) . .
C18C C15C C17C 107.2(6) . .
C16C C15C C17C 104.4(5) . .
N1C C19C C20C 108.6(4) . .
N4C C20C C19C 107.8(4) . .
O4C C21C N7C 120.2(5) . .
O4C C21C N4C 122.9(5) . .
N7C C21C N4C 116.9(5) . .
N7C C22C C23C 111.8(5) . .
N7C C22C C24C 110.2(5) . .
C23C C22C C24C 110.3(5) . .
N7C C22C C25C 104.7(5) . .
C23C C22C C25C 110.6(5) . .
C24C C22C C25C 109.2(5) . .
C2S C1S O1S 138.1(13) . .
C2S C1S C5S 112.9(11) . .
O1S C1S C5S 108.7(7) . .
C1S C2S C4S 125.1(13) . .
C1S C2S C3S 104.7(11) . .
C4S C2S C3S 129.5(10) . .
O4A K1 O2B 122.34(16) . .
O4A K1 O3 120.67(15) . 2_676
O2B K1 O3 99.39(14) . 2_676
O4A K1 O4 81.31(14) . .
O2B K1 O4 142.16(17) . .
O3 K1 O4 90.19(15) 2_676 .
O4A K1 C13 166.80(14) . 2_676
O2B K1 C13 70.55(15) . 2_676
O3 K1 C13 49.70(16) 2_676 2_676
O4 K1 C13 89.27(14) . 2_676
O4A K1 K2 44.03(10) . .
O2B K1 K2 165.58(12) . .
O3 K1 K2 93.50(10) 2_676 .
O4 K1 K2 43.35(10) . .
C13 K1 K2 123.38(11) 2_676 .
O3S K2 O3A 102.4(4) . 2_566
O3S K2 O4 84.4(3) . .
O3A K2 O4 141.07(16) 2_566 .
O3S K2 O4A 159.6(4) . .
O3A K2 O4A 97.95(14) 2_566 .
O4 K2 O4A 79.84(13) . .
O3S K2 C21A 163.7(5) . .
O3A K2 C21A 86.34(14) 2_566 .
O4 K2 C21A 97.42(14) . .
O4A K2 C21A 17.88(13) . .
O3S K2 K1 126.8(3) . .
O3A K2 K1 112.29(12) 2_566 .
O4 K2 K1 43.56(10) . .
O4A K2 K1 42.17(11) . .
C21A K2 K1 59.57(11) . .
O4C K3 O4B 128.83(12) . .
O4C K3 O2A 104.12(12) . .
O4B K3 O2A 125.00(13) . .
O4C K3 O3C 83.94(12) . 2_567
O4B K3 O3C 78.60(12) . 2_567
O2A K3 O3C 126.20(13) . 2_567
O4C K3 O1S 94.32(16) . .
O4B K3 O1S 81.52(14) . .
O2A K3 O1S 80.69(15) . .
O3C K3 O1S 152.73(14) 2_567 .
O4C K3 K4 96.88(9) . .
O4B K3 K4 41.65(9) . .
O2A K3 K4 154.98(10) . .
O3C K3 K4 42.37(8) 2_567 .
O1S K3 K4 111.45(12) . .
O2S K4 O3B 107.3(2) . 2_677
O2S K4 O4B 123.9(2) . .
O3B K4 O4B 99.81(14) 2_677 .
O2S K4 O3C 111.0(3) . 2_567
O3B K4 O3C 132.77(14) 2_677 2_567
O4B K4 O3C 80.90(12) . 2_567
O2S K4 C21B 114.9(2) . .
O3B K4 C21B 88.54(14) 2_677 .
O4B K4 C21B 18.37(12) . .
O3C K4 C21B 99.20(12) 2_567 .
O2S K4 C14C 98.9(3) . 2_567
O3B K4 C14C 130.93(14) 2_677 2_567
O4B K4 C14C 98.73(12) . 2_567
O3C K4 C14C 17.97(11) 2_567 2_567
C21B K4 C14C 116.94(13) . 2_567
O2S K4 K3 143.8(2) . .
O3B K4 K3 108.25(11) 2_677 .
O4B K4 K3 42.16(9) . .
O3C K4 K3 44.39(8) 2_567 .
C21B K4 K3 59.64(10) . .
C14C K4 K3 61.73(9) 2_567 .
O1 Mn1 N4 100.3(2) . .
O1 Mn1 N3 98.5(2) . .
N4 Mn1 N3 123.4(2) . .
O1 Mn1 N1 175.44(19) . .
N4 Mn1 N1 82.7(2) . .
N3 Mn1 N1 82.5(2) . .
O1 Mn1 N2 96.33(19) . .
N4 Mn1 N2 112.61(19) . .
N3 Mn1 N2 117.57(18) . .
N1 Mn1 N2 79.3(2) . .
O1A Mn1A N4A 99.91(17) . .
O1A Mn1A N3A 99.51(18) . .
N4A Mn1A N3A 122.15(19) . .
O1A Mn1A N1A 175.20(17) . .
N4A Mn1A N1A 82.89(18) . .
N3A Mn1A N1A 82.10(18) . .
O1A Mn1A N2A 95.97(16) . .
N4A Mn1A N2A 111.65(17) . .
N3A Mn1A N2A 119.70(16) . .
N1A Mn1A N2A 79.35(16) . .
O1B Mn1B N4B 99.89(16) . .
O1B Mn1B N3B 98.63(17) . .
N4B Mn1B N3B 123.69(18) . .
O1B Mn1B N1B 175.52(17) . .
N4B Mn1B N1B 83.34(18) . .
N3B Mn1B N1B 81.98(18) . .
O1B Mn1B N2B 95.78(17) . .
N4B Mn1B N2B 111.69(17) . .
N3B Mn1B N2B 118.64(16) . .
N1B Mn1B N2B 80.09(18) . .
O1C Mn1C N4C 98.69(17) . .
O1C Mn1C N3C 100.68(17) . .
N4C Mn1C N3C 119.61(18) . .
O1C Mn1C N1C 175.67(16) . .
N4C Mn1C N1C 82.81(17) . .
N3C Mn1C N1C 81.97(17) . .
O1C Mn1C N2C 95.88(16) . .
N4C Mn1C N2C 120.53(17) . .
N3C Mn1C N2C 113.53(17) . .
N1C Mn1C N2C 79.89(16) . .
C1 N1 C19 109.6(5) . .
C1 N1 C12 111.6(5) . .
C19 N1 C12 110.9(5) . .
C1 N1 Mn1 109.1(4) . .
C19 N1 Mn1 108.8(4) . .
C12 N1 Mn1 106.7(4) . .
C2 N2 C6 121.4(5) . .
C2 N2 Mn1 112.3(4) . .
C6 N2 Mn1 126.3(4) . .
C14 N3 C13 114.9(5) . .
C14 N3 Mn1 131.3(4) . .
C13 N3 Mn1 113.2(4) . .
C21 N4 C20 113.4(5) . .
C21 N4 Mn1 129.4(4) . .
C20 N4 Mn1 114.8(4) . .
C6 N5 C7 121.0(6) . .
C14 N6 C15 125.9(5) . .
C21 N7 C22 127.2(6) . .
C12A N1A C19A 113.5(4) . .
C12A N1A C1A 111.0(4) . .
C19A N1A C1A 110.0(4) . .
C12A N1A Mn1A 106.3(3) . .
C19A N1A Mn1A 107.6(3) . .
C1A N1A Mn1A 108.1(3) . .
C2A N2A C6A 119.2(4) . .
C2A N2A Mn1A 112.2(3) . .
C6A N2A Mn1A 128.5(3) . .
C14A N3A C13A 114.9(4) . .
C14A N3A Mn1A 131.4(4) . .
C13A N3A Mn1A 113.1(3) . .
C21A N4A C20A 113.3(5) . .
C21A N4A Mn1A 131.7(4) . .
C20A N4A Mn1A 113.7(4) . .
C7A N5A C6A 123.5(4) . .
C14A N6A C15A 126.5(5) . .
C21A N7A C22A 125.9(6) . .
C12B N1B C1B 111.5(4) . .
C12B N1B C19B 113.2(4) . .
C1B N1B C19B 109.8(4) . .
C12B N1B Mn1B 106.7(3) . .
C1B N1B Mn1B 108.6(3) . .
C19B N1B Mn1B 106.9(3) . .
C6B N2B C2B 118.9(4) . .
C6B N2B Mn1B 129.5(4) . .
C2B N2B Mn1B 111.6(3) . .
C14B N3B C13B 113.6(4) . .
C14B N3B Mn1B 131.5(4) . .
C13B N3B Mn1B 114.1(3) . .
C21B N4B C20B 113.4(4) . .
C21B N4B Mn1B 131.1(4) . .
C20B N4B Mn1B 114.1(3) . .
C7B N5B C6B 124.0(5) . .
C14B N6B C15B 124.9(5) . .
C21B N7B C22B 126.3(5) . .
C19C N1C C1C 113.3(4) . .
C19C N1C C12C 112.0(4) . .
C1C N1C C12C 109.8(4) . .
C19C N1C Mn1C 106.8(3) . .
C1C N1C Mn1C 107.8(3) . .
C12C N1C Mn1C 106.9(3) . .
C6C N2C C2C 120.3(4) . .
C6C N2C Mn1C 128.2(4) . .
C2C N2C Mn1C 111.5(3) . .
C14C N3C C13C 113.2(4) . .
C14C N3C Mn1C 127.1(3) . .
C13C N3C Mn1C 115.1(3) . .
C21C N4C C20C 112.9(4) . .
C21C N4C Mn1C 132.8(4) . .
C20C N4C Mn1C 113.8(3) . .
C7C N5C C6C 119.9(5) . .
C14C N6C C15C 126.6(5) . .
C21C N7C C22C 125.6(5) . .
C14 O3 K1 134.3(4) . 2_676
C21 O4 K2 129.9(4) . .
C21 O4 K1 132.0(3) . .
K2 O4 K1 93.09(15) . .
C7A O2A K3 160.7(4) . .
C14A O3A K2 140.2(4) . 2_566
C21A O4A K1 142.2(4) . .
C21A O4A K2 121.0(4) . .
K1 O4A K2 93.80(14) . .
C7B O2B K1 167.4(4) . .
C14B O3B K4 144.0(4) . 2_677
C21B O4B K4 121.9(3) . .
C21B O4B K3 137.1(4) . .
K4 O4B K3 96.19(13) . .
C14C O3C K4 122.4(3) . 2_567
C14C O3C K3 140.8(3) . 2_567
K4 O3C K3 93.24(12) 2_567 2_567
C21C O4C K3 130.1(3) . .
C1S O1S K3 129.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.462(7) .
C1 C2 1.494(8) .
C2 N2 1.369(8) .
C2 C3 1.375(8) .
C3 C4 1.375(9) .
C4 C5 1.341(10) .
C5 C6 1.421(9) .
C6 N5 1.346(8) .
C6 N2 1.398(8) .
C7 O2 1.239(8) .
C7 N5 1.356(9) .
C7 C8 1.538(10) .
C8 C9 1.498(10) .
C8 C10 1.549(9) .
C8 C11 1.599(10) .
C12 N1 1.492(7) .
C12 C13 1.497(9) .
C13 N3 1.517(8) .
C13 K1 3.463(7) 2_676
C14 O3 1.293(7) .
C14 N6 1.319(8) .
C14 N3 1.343(8) .
C15 C17 1.492(10) .
C15 C18 1.505(11) .
C15 N6 1.517(9) .
C15 C16 1.534(9) .
C19 N1 1.491(8) .
C19 C20 1.559(8) .
C20 N4 1.447(8) .
C21 O4 1.260(7) .
C21 N7 1.351(8) .
C21 N4 1.367(7) .
C22 N7 1.442(8) .
C22 C23 1.474(16) .
C22 C25 1.488(10) .
C22 C24' 1.538(17) .
C22 C23' 1.617(17) .
C22 C24 1.720(18) .
C1A N1A 1.502(7) .
C1A C2A 1.507(7) .
C2A N2A 1.342(7) .
C2A C3A 1.375(7) .
C3A C4A 1.366(7) .
C4A C5A 1.397(7) .
C5A C6A 1.391(7) .
C6A N2A 1.366(6) .
C6A N5A 1.386(7) .
C7A O2A 1.240(6) .
C7A N5A 1.339(6) .
C7A C8A 1.521(8) .
C8A C9A 1.534(8) .
C8A C11A 1.536(8) .
C8A C10A 1.559(8) .
C12A C13A 1.474(8) .
C12A N1A 1.478(7) .
C13A N3A 1.457(7) .
C14A O3A 1.243(6) .
C14A N6A 1.340(7) .
C14A N3A 1.370(7) .
C15A N6A 1.450(7) .
C15A C18A 1.537(8) .
C15A C16A 1.553(9) .
C15A C17A 1.581(8) .
C19A N1A 1.492(7) .
C19A C20A 1.503(8) .
C20A N4A 1.492(7) .
C21A O4A 1.243(7) .
C21A N4A 1.339(7) .
C21A N7A 1.372(8) .
C21A K2 3.469(6) .
C22A N7A 1.489(8) .
C22A C23A 1.513(11) .
C22A C25A 1.522(11) .
C22A C24A 1.563(10) .
C1B N1B 1.499(7) .
C1B C2B 1.503(8) .
C2B C3B 1.358(8) .
C2B N2B 1.379(7) .
C3B C4B 1.370(9) .
C4B C5B 1.380(9) .
C5B C6B 1.390(7) .
C6B N2B 1.355(7) .
C6B N5B 1.385(7) .
C7B O2B 1.268(7) .
C7B N5B 1.348(7) .
C7B C8B 1.526(9) .
C8B C10B 1.516(10) .
C8B C9B 1.526(9) .
C8B C11B 1.555(9) .
C12B N1B 1.481(7) .
C12B C13B 1.486(8) .
C13B N3B 1.485(6) .
C14B O3B 1.244(6) .
C14B N6B 1.324(7) .
C14B N3B 1.386(7) .
C15B N6B 1.476(7) .
C15B C16B 1.513(9) .
C15B C18B 1.537(9) .
C15B C17B 1.546(8) .
C19B N1B 1.510(7) .
C19B C20B 1.518(8) .
C20B N4B 1.473(7) .
C21B O4B 1.274(6) .
C21B N7B 1.343(7) .
C21B N4B 1.352(7) .
C21B K4 3.431(6) .
C22B N7B 1.449(7) .
C22B C23B 1.532(8) .
C22B C25B 1.549(9) .
C22B C24B 1.553(8) .
C1C N1C 1.468(6) .
C1C C2C 1.480(7) .
C2C N2C 1.371(7) .
C2C C3C 1.389(7) .
C3C C4C 1.363(8) .
C4C C5C 1.369(9) .
C5C C6C 1.420(8) .
C6C N2C 1.365(7) .
C6C N5C 1.385(7) .
C7C O2C 1.245(7) .
C7C N5C 1.336(7) .
C7C C8C 1.554(9) .
C8C C10C 1.524(9) .
C8C C11C 1.537(9) .
C8C C9C 1.569(8) .
C12C N1C 1.504(6) .
C12C C13C 1.527(7) .
C13C N3C 1.453(6) .
C14C O3C 1.261(6) .
C14C N3C 1.344(7) .
C14C N6C 1.392(7) .
C14C K4 3.453(5) 2_567
C15C N6C 1.422(7) .
C15C C18C 1.466(9) .
C15C C16C 1.517(8) .
C15C C17C 1.594(9) .
C19C N1C 1.460(6) .
C19C C20C 1.541(7) .
C20C N4C 1.470(7) .
C21C O4C 1.251(6) .
C21C N7C 1.348(7) .
C21C N4C 1.365(6) .
C22C N7C 1.472(6) .
C22C C23C 1.513(9) .
C22C C24C 1.514(8) .
C22C C25C 1.565(8) .
C1S C2S 1.159(12) .
C1S O1S 1.361(11) .
C1S C5S 1.706(13) .
C2S C4S 1.406(13) .
C2S C3S 1.545(14) .
K1 O4A 2.570(5) .
K1 O2B 2.579(4) .
K1 O3 2.582(5) 2_676
K1 O4 2.636(4) .
K1 C13 3.463(7) 2_676
K1 K2 3.820(2) .
K2 O3S 2.375(11) .
K2 O3A 2.594(4) 2_566
K2 O4 2.626(4) .
K2 O4A 2.661(5) .
K3 O4C 2.606(4) .
K3 O4B 2.609(4) .
K3 O2A 2.650(4) .
K3 O3C 2.708(4) 2_567
K3 O1S 2.827(6) .
K3 K4 3.8645(19) .
K4 O2S 2.504(7) .
K4 O3B 2.541(4) 2_677
K4 O4B 2.583(4) .
K4 O3C 2.609(4) 2_567
K4 C14C 3.453(5) 2_567
Mn1 O1 1.810(5) .
Mn1 N4 2.015(5) .
Mn1 N3 2.018(5) .
Mn1 N1 2.042(6) .
Mn1 N2 2.155(5) .
Mn1A O1A 1.818(3) .
Mn1A N4A 2.021(5) .
Mn1A N3A 2.025(4) .
Mn1A N1A 2.045(5) .
Mn1A N2A 2.180(4) .
Mn1B O1B 1.826(4) .
Mn1B N4B 2.006(4) .
Mn1B N3B 2.008(4) .
Mn1B N1B 2.039(5) .
Mn1B N2B 2.178(4) .
Mn1C O1C 1.820(3) .
Mn1C N4C 2.000(4) .
Mn1C N3C 2.036(4) .
Mn1C N1C 2.044(4) .
Mn1C N2C 2.154(4) .
O3 K1 2.582(5) 2_676
O3A K2 2.594(4) 2_566
O3B K4 2.541(4) 2_677
O3C K4 2.609(4) 2_567
O3C K3 2.708(4) 2_567
