#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:51:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178966 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/95/4119579.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_4119579
loop_
_publ_author_name
'Michael K. Coggins'
'Xianru Sun'
'Yeonju Kwak'
'Edward I. Solomon'
'Elena Rybak-Akimova'
'Julie A. Kovacs'
_publ_contact_author_address
;
Department of Chemistry
University of Washington
Seattle
Washington, 98195, USA
;
_publ_contact_author_email       kaminsky@chem.washington.edu
_publ_contact_author_fax         00(206)6858665
_publ_contact_author_name        'Werner Kaminsky'
_publ_contact_author_phone       00(206)5437585
_publ_section_title
;
 Characterization of Metastable Intermediates Formed in the Reaction
 between a Mn(II) Complex and Dioxygen, Including a Crystallographic
 Structure of a Binuclear Mn(III)-Peroxo Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5631
_journal_page_last               5640
_journal_paper_doi               10.1021/ja311166u
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C42 H58 Mn2 N8 O2 S2, 6(C3 H5 N), 2(C24 H20 B)'
_chemical_formula_sum            'C108 H128 B2 Mn2 N14 O2 S2'
_chemical_formula_weight         1849.86
_chemical_name_common            michael055a
_chemical_name_systematic
;
 michael055a
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-07-28T09:36:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.541(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2799(10)
_cell_length_b                   18.3957(14)
_cell_length_c                   18.5282(13)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     4851.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27190
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       needle
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0744P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                4321
_reflns_number_total             7909
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja311166u_si_002.cif
_cod_data_source_block           michael055a_0ma
_cod_database_code               4119579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8393(3) 0.5822(2) 0.7132(2) 0.0351(12) Uani 1 1 d . . .
C2 C 0.8941(4) 0.6111(3) 0.7814(3) 0.0530(16) Uani 1 1 d . . .
H2A H 0.8533 0.6116 0.8215 0.08 Uiso 1 1 calc R . .
H2B H 0.9159 0.6606 0.7726 0.08 Uiso 1 1 calc R . .
H2C H 0.9484 0.5796 0.7939 0.08 Uiso 1 1 calc R . .
C3 C 0.7451(4) 0.6229(2) 0.7014(3) 0.0459(14) Uani 1 1 d . . .
H3A H 0.7081 0.6022 0.6595 0.069 Uiso 1 1 calc R . .
H3B H 0.7569 0.6745 0.6926 0.069 Uiso 1 1 calc R . .
H3C H 0.7102 0.6179 0.7446 0.069 Uiso 1 1 calc R . .
C4 C 0.8202(3) 0.5020(2) 0.7202(2) 0.0307(12) Uani 1 1 d . . .
C5 C 0.7799(4) 0.4762(2) 0.7878(2) 0.0387(13) Uani 1 1 d . . .
H5A H 0.7394 0.434 0.7765 0.058 Uiso 1 1 calc R . .
H5B H 0.7429 0.5152 0.8075 0.058 Uiso 1 1 calc R . .
H5C H 0.831 0.4623 0.8236 0.058 Uiso 1 1 calc R . .
C6 C 0.8234(3) 0.3802(2) 0.6724(2) 0.0292(11) Uani 1 1 d . . .
H6A H 0.7684 0.3703 0.7002 0.035 Uiso 1 1 calc R . .
H6B H 0.8789 0.3556 0.6968 0.035 Uiso 1 1 calc R . .
C7 C 0.8055(3) 0.3525(2) 0.5958(2) 0.0291(11) Uani 1 1 d . . .
H7A H 0.8015 0.2988 0.5965 0.035 Uiso 1 1 calc R . .
H7B H 0.7446 0.3716 0.5747 0.035 Uiso 1 1 calc R . .
C8 C 0.9656(3) 0.3276(2) 0.5598(2) 0.0332(12) Uani 1 1 d . . .
H8A H 0.998 0.3279 0.5145 0.04 Uiso 1 1 calc R . .
H8B H 0.9441 0.2772 0.5676 0.04 Uiso 1 1 calc R . .
C9 C 1.0351(3) 0.3477(2) 0.6211(2) 0.0323(12) Uani 1 1 d . . .
C10 C 1.0978(4) 0.2961(3) 0.6481(2) 0.0401(13) Uani 1 1 d . . .
H10 H 1.0913 0.2468 0.6335 0.048 Uiso 1 1 calc R . .
C11 C 1.1700(4) 0.3176(3) 0.6965(3) 0.0437(14) Uani 1 1 d . . .
H11 H 1.2152 0.2833 0.7156 0.052 Uiso 1 1 calc R . .
C12 C 1.1762(4) 0.3892(3) 0.7171(3) 0.0434(14) Uani 1 1 d . . .
H12 H 1.2264 0.4047 0.7502 0.052 Uiso 1 1 calc R . .
C13 C 1.1100(3) 0.4390(2) 0.6899(2) 0.0319(12) Uani 1 1 d . . .
C14 C 1.1150(4) 0.5161(2) 0.7131(2) 0.0388(13) Uani 1 1 d . . .
H14A H 1.099 0.5476 0.6713 0.058 Uiso 1 1 calc R . .
H14B H 1.1788 0.5272 0.7335 0.058 Uiso 1 1 calc R . .
H14C H 1.0705 0.5245 0.7499 0.058 Uiso 1 1 calc R . .
C15 C 0.8448(3) 0.3684(2) 0.4730(2) 0.0279(11) Uani 1 1 d . . .
H15A H 0.8149 0.3201 0.4657 0.033 Uiso 1 1 calc R . .
H15B H 0.8978 0.371 0.4417 0.033 Uiso 1 1 calc R . .
C16 C 0.7747(3) 0.4258(2) 0.4499(2) 0.0276(11) Uani 1 1 d . . .
C17 C 0.7085(3) 0.4113(3) 0.3937(2) 0.0366(12) Uani 1 1 d . . .
H17 H 0.7029 0.3642 0.373 0.044 Uiso 1 1 calc R . .
C18 C 0.6504(4) 0.4673(3) 0.3682(2) 0.0411(13) Uani 1 1 d . . .
H18 H 0.603 0.459 0.3301 0.049 Uiso 1 1 calc R . .
C19 C 0.6621(3) 0.5349(3) 0.3987(2) 0.0357(12) Uani 1 1 d . . .
H19 H 0.6238 0.5742 0.381 0.043 Uiso 1 1 calc R . .
C20 C 0.7301(3) 0.5459(2) 0.4555(2) 0.0286(11) Uani 1 1 d . . .
C21 C 0.7445(3) 0.6194(2) 0.4865(2) 0.0358(12) Uani 1 1 d . . .
H21A H 0.7288 0.6192 0.5371 0.054 Uiso 1 1 calc R . .
H21B H 0.7039 0.6541 0.4588 0.054 Uiso 1 1 calc R . .
H21C H 0.8103 0.6337 0.4844 0.054 Uiso 1 1 calc R . .
C22 C 0.5460(3) 0.3409(2) 0.6722(2) 0.0323(12) Uani 1 1 d . A .
C23 C 0.5620(3) 0.4083(3) 0.7047(3) 0.0382(13) Uani 1 1 d . . .
H23 H 0.5632 0.4113 0.7559 0.046 Uiso 1 1 calc R . .
C24 C 0.5762(4) 0.4704(3) 0.6666(3) 0.0477(15) Uani 1 1 d . . .
H24 H 0.5865 0.5151 0.6916 0.057 Uiso 1 1 calc R . .
C25 C 0.5759(3) 0.4686(3) 0.5924(3) 0.0436(14) Uani 1 1 d . . .
H25 H 0.586 0.5116 0.5658 0.052 Uiso 1 1 calc R . .
C26 C 0.5604(3) 0.4029(3) 0.5572(3) 0.0385(13) Uani 1 1 d . . .
H26 H 0.56 0.4006 0.506 0.046 Uiso 1 1 calc R . .
C27 C 0.5453(3) 0.3398(3) 0.5966(2) 0.0333(12) Uani 1 1 d . . .
H27 H 0.5343 0.2952 0.5715 0.04 Uiso 1 1 calc R . .
C28 C 0.4799(4) 0.2019(3) 0.6760(2) 0.0386(13) Uani 1 1 d . A .
C29 C 0.5016(4) 0.1280(3) 0.6796(3) 0.0456(14) Uani 1 1 d . . .
H29 H 0.5574 0.1138 0.7073 0.055 Uiso 1 1 calc R . .
C30 C 0.4474(5) 0.0747(3) 0.6456(3) 0.0596(17) Uani 1 1 d . . .
H30 H 0.4659 0.0252 0.6495 0.071 Uiso 1 1 calc R . .
C31 C 0.3652(5) 0.0943(4) 0.6055(3) 0.0620(18) Uani 1 1 d . . .
H31 H 0.3272 0.0585 0.5805 0.074 Uiso 1 1 calc R . .
C32 C 0.3389(4) 0.1674(3) 0.6023(3) 0.0556(16) Uani 1 1 d . . .
H32 H 0.2817 0.1814 0.5765 0.067 Uiso 1 1 calc R . .
C33 C 0.3958(4) 0.2188(3) 0.6365(3) 0.0449(14) Uani 1 1 d . . .
H33 H 0.377 0.2683 0.6331 0.054 Uiso 1 1 calc R . .
C34 C 0.4783(8) 0.2693(6) 0.7904(6) 0.025(3) Uani 0.66 1 d PD A 1
C35 C 0.4852(7) 0.2140(6) 0.8431(5) 0.025(2) Uani 0.66 1 d PD A 1
H35 H 0.5287 0.1756 0.838 0.03 Uiso 0.66 1 calc PR A 1
C36 C 0.4310(5) 0.2132(5) 0.9022(4) 0.028(2) Uani 0.66 1 d PD A 1
H36 H 0.4374 0.1745 0.9362 0.033 Uiso 0.66 1 calc PR A 1
C37 C 0.3681(5) 0.2686(4) 0.9116(4) 0.0286(19) Uani 0.66 1 d PD A 1
H37 H 0.3318 0.2687 0.9524 0.034 Uiso 0.66 1 calc PR A 1
C38 C 0.3582(5) 0.3241(4) 0.8612(3) 0.0270(19) Uani 0.66 1 d PD A 1
H38 H 0.315 0.3625 0.867 0.032 Uiso 0.66 1 calc PR A 1
C39 C 0.4122(7) 0.3232(5) 0.8019(4) 0.025(2) Uani 0.66 1 d PD A 1
H39 H 0.4036 0.3612 0.7674 0.03 Uiso 0.66 1 calc PR A 1
C55 C 0.4847(15) 0.2900(10) 0.7966(12) 0.039(9) Uani 0.34 1 d PDU A 2
C56 C 0.4872(15) 0.2395(10) 0.8536(11) 0.051(9) Uani 0.34 1 d PDU A 2
H56 H 0.5248 0.1972 0.8504 0.061 Uiso 0.34 1 calc PR A 2
C57 C 0.4372(14) 0.2484(11) 0.9146(10) 0.075(9) Uani 0.34 1 d PDU A 2
H57 H 0.4403 0.2133 0.9523 0.09 Uiso 0.34 1 calc PR A 2
C58 C 0.3835(13) 0.3099(12) 0.9180(11) 0.089(9) Uani 0.34 1 d PDU A 2
H58 H 0.349 0.3167 0.9593 0.107 Uiso 0.34 1 calc PR A 2
C59 C 0.3769(14) 0.3621(11) 0.8649(11) 0.094(10) Uani 0.34 1 d PDU A 2
H59 H 0.339 0.4041 0.8689 0.113 Uiso 0.34 1 calc PR A 2
C60 C 0.4284(14) 0.3509(10) 0.8043(10) 0.052(8) Uani 0.34 1 d PDU A 2
H60 H 0.4247 0.3865 0.767 0.062 Uiso 0.34 1 calc PR A 2
C40 C 0.6495(3) 0.2450(2) 0.7431(2) 0.0348(12) Uani 1 1 d . A .
C41 C 0.7056(4) 0.2056(2) 0.6981(3) 0.0398(13) Uani 1 1 d . . .
H41 H 0.6767 0.1871 0.6539 0.048 Uiso 1 1 calc R . .
C42 C 0.7986(4) 0.1921(3) 0.7136(3) 0.0463(14) Uani 1 1 d . . .
H42 H 0.8327 0.1644 0.6812 0.056 Uiso 1 1 calc R . .
C43 C 0.8429(4) 0.2189(3) 0.7765(3) 0.0437(14) Uani 1 1 d . . .
H43 H 0.9076 0.2091 0.7883 0.052 Uiso 1 1 calc R . .
C44 C 0.7927(4) 0.2606(3) 0.8232(3) 0.0426(14) Uani 1 1 d . . .
H44 H 0.823 0.2805 0.8662 0.051 Uiso 1 1 calc R . .
C45 C 0.6977(4) 0.2725(2) 0.8056(3) 0.0369(13) Uani 1 1 d . . .
H45 H 0.6639 0.3008 0.8377 0.044 Uiso 1 1 calc R . .
C46 C 0.4364(8) 0.5840(5) 1.0399(6) 0.064(3) Uani 0.66 1 d PD B 1
H46A H 0.4007 0.5764 1.0823 0.097 Uiso 0.66 1 calc PR B 1
H46B H 0.5037 0.5793 1.0541 0.097 Uiso 0.66 1 calc PR B 1
H46C H 0.4178 0.5476 1.0029 0.097 Uiso 0.66 1 calc PR B 1
C47 C 0.4169(7) 0.6575(4) 1.0103(4) 0.044(2) Uani 0.66 1 d PD B 1
H47A H 0.4508 0.6937 1.042 0.052 Uiso 0.66 1 calc PR B 1
H47B H 0.4411 0.6609 0.9618 0.052 Uiso 0.66 1 calc PR B 1
C48 C 0.3185(10) 0.6748(6) 1.0043(9) 0.050(6) Uani 0.66 1 d PD B 1
N5 N 0.2398(7) 0.6886(5) 1.0019(5) 0.058(3) Uani 0.66 1 d PD B 1
C49 C 0.2048(7) 0.5070(4) 0.9271(5) 0.098(3) Uani 0.83 1 d PD C 1
H49A H 0.1683 0.4858 0.8852 0.147 Uiso 0.83 1 calc PR C 1
H49B H 0.2509 0.4714 0.9471 0.147 Uiso 0.83 1 calc PR C 1
H49C H 0.2375 0.5506 0.9119 0.147 Uiso 0.83 1 calc PR C 1
C50 C 0.1387(7) 0.5276(5) 0.9849(5) 0.088(3) Uani 0.83 1 d PD C 1
H50A H 0.1048 0.4837 0.9994 0.106 Uiso 0.83 1 calc PR C 1
H50B H 0.1762 0.5463 1.0282 0.106 Uiso 0.83 1 calc PR C 1
C51 C 0.0717(6) 0.5819(5) 0.9593(5) 0.082(3) Uani 0.83 1 d PD C 1
N6 N 0.0169(6) 0.6245(4) 0.9382(4) 0.097(2) Uani 0.83 1 d PD C 1
C52 C 0.8775(4) 0.7987(3) 0.5551(4) 0.084(2) Uani 1 1 d DU . .
H52A H 0.8207 0.8183 0.5743 0.126 Uiso 1 1 d R . .
H52B H 0.8655 0.7489 0.5379 0.126 Uiso 1 1 d R . .
H52C H 0.8949 0.829 0.5148 0.126 Uiso 1 1 d R . .
C53 C 0.9519(6) 0.7989(4) 0.6100(5) 0.127(3) Uani 1 1 d DU . .
H53A H 1.0061 0.7733 0.5915 0.153 Uiso 1 1 calc R . .
H53B H 0.932 0.7705 0.6516 0.153 Uiso 1 1 calc R . .
C54 C 0.9829(5) 0.8682(4) 0.6358(4) 0.082(2) Uani 1 1 d DU . .
N7 N 1.0063(4) 0.9240(3) 0.6542(3) 0.099(2) Uani 1 1 d D . .
C62 C 0.360(9) 0.656(7) 1.009(10) 0.38(11) Uiso 0.17 1 d PD D 3
H62A H 0.3779 0.6623 1.0604 0.566 Uiso 0.17 1 calc PR D 3
H62B H 0.2911 0.655 1.0007 0.566 Uiso 0.17 1 calc PR D 3
H62C H 0.3843 0.6967 0.9817 0.566 Uiso 0.17 1 calc PR D 3
C63 C 0.399(4) 0.587(4) 0.984(4) 0.14(3) Uiso 0.17 1 d PD D 3
H63A H 0.4578 0.5981 0.961 0.163 Uiso 0.17 1 calc PR D 3
H63B H 0.4146 0.5559 1.026 0.163 Uiso 0.17 1 calc PR D 3
C64 C 0.337(3) 0.549(2) 0.933(3) 0.102(15) Uiso 0.17 1 d PD D 3
N8 N 0.299(4) 0.513(3) 0.888(3) 0.156(18) Uiso 0.17 1 d PD D 3
C65 C 0.387(6) 0.602(6) 1.016(8) 0.25(7) Uiso 0.17 1 d PD E 4
H65A H 0.3462 0.5662 1.0356 0.368 Uiso 0.17 1 calc PR E 4
H65B H 0.4404 0.6126 1.0511 0.368 Uiso 0.17 1 calc PR E 4
H65C H 0.411 0.5834 0.9711 0.368 Uiso 0.17 1 calc PR E 4
C66 C 0.334(4) 0.670(4) 0.999(7) 0.10(4) Uiso 0.17 1 d PD E 4
H66A H 0.3416 0.7017 1.0424 0.121 Uiso 0.17 1 calc PR E 4
H66B H 0.3623 0.6949 0.9592 0.121 Uiso 0.17 1 calc PR E 4
C67 C 0.236(3) 0.659(3) 0.980(3) 0.09(2) Uiso 0.17 1 d PD E 4
N9 N 0.156(3) 0.662(2) 0.976(2) 0.106(13) Uiso 0.17 1 d PD E 4
C68 C 0.152(7) 0.389(5) 1.001(5) 0.31(3) Uiso 0.17 1 d PD . -5
H68A H 0.2175 0.3745 1.0106 0.469 Uiso 0.17 1 calc PR . -5
H68B H 0.1352 0.3889 0.9486 0.469 Uiso 0.17 1 calc PR . -5
H68C H 0.1113 0.3545 1.0243 0.469 Uiso 0.17 1 calc PR . -5
C69 C 0.138(7) 0.462(5) 1.030(5) 0.31(3) Uiso 0.17 1 d PD F -5
H69A H 0.1344 0.4592 1.083 0.375 Uiso 0.17 1 calc PR F -5
H69B H 0.1935 0.4927 1.0211 0.375 Uiso 0.17 1 calc PR F -5
C70 C 0.055(7) 0.498(5) 0.998(9) 0.31(3) Uiso 0.17 1 d PD F -5
N10 N -0.022(8) 0.503(7) 0.975(6) 0.31(3) Uiso 0.17 1 d PD F -5
N1 N 0.7856(3) 0.49082(18) 0.48221(17) 0.0263(9) Uani 1 1 d . . .
N2 N 0.8818(2) 0.37530(17) 0.54967(17) 0.0232(9) Uani 1 1 d . . .
N3 N 0.8403(3) 0.45939(18) 0.66845(18) 0.0263(9) Uani 1 1 d . . .
N4 N 1.0396(3) 0.41843(18) 0.64099(18) 0.0278(9) Uani 1 1 d . . .
O1 O 0.9904(2) 0.53199(15) 0.52113(15) 0.0345(8) Uani 1 1 d . . .
B1 B 0.5391(4) 0.2656(3) 0.7210(3) 0.0366(15) Uani 1 1 d . . .
S1 S 0.90895(9) 0.59952(6) 0.63608(6) 0.0336(3) Uani 1 1 d . . .
Mn1 Mn 0.91273(5) 0.48846(3) 0.58239(3) 0.0260(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C4 C1 C2 110.7(4) . .
C4 C1 C3 109.0(4) . .
C2 C1 C3 109.5(4) . .
C4 C1 S1 110.5(3) . .
C2 C1 S1 108.1(3) . .
C3 C1 S1 109.1(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N3 C4 C5 123.5(4) . .
N3 C4 C1 118.7(4) . .
C5 C4 C1 117.8(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N3 C6 C7 107.6(3) . .
N3 C6 H6A 110.2 . .
C7 C6 H6A 110.2 . .
N3 C6 H6B 110.2 . .
C7 C6 H6B 110.2 . .
H6A C6 H6B 108.5 . .
N2 C7 C6 111.5(3) . .
N2 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
N2 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108 . .
N2 C8 C9 115.4(4) . .
N2 C8 H8A 108.4 . .
C9 C8 H8A 108.4 . .
N2 C8 H8B 108.4 . .
C9 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
N4 C9 C10 123.5(4) . .
N4 C9 C8 117.4(4) . .
C10 C9 C8 118.7(4) . .
C11 C10 C9 118.3(5) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 119.1(5) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C12 C13 120.5(5) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
N4 C13 C12 120.6(4) . .
N4 C13 C14 118.6(4) . .
C12 C13 C14 120.8(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 C16 113.3(3) . .
N2 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
N2 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
N1 C16 C17 123.9(4) . .
N1 C16 C15 116.9(4) . .
C17 C16 C15 119.0(4) . .
C16 C17 C18 118.3(4) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
C19 C18 C17 118.9(4) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C20 120.0(4) . .
C18 C19 H19 120 . .
C20 C19 H19 120 . .
N1 C20 C19 121.4(4) . .
N1 C20 C21 118.8(4) . .
C19 C20 C21 119.8(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 115.7(4) . .
C23 C22 B1 121.6(4) . .
C27 C22 B1 122.4(4) . .
C24 C23 C22 123.3(5) . .
C24 C23 H23 118.4 . .
C22 C23 H23 118.4 . .
C23 C24 C25 120.5(5) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C26 118.6(5) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C25 C26 C27 120.4(4) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C22 121.4(5) . .
C26 C27 H27 119.3 . .
C22 C27 H27 119.3 . .
C33 C28 C29 115.0(5) . .
C33 C28 B1 119.9(5) . .
C29 C28 B1 124.7(5) . .
C30 C29 C28 124.1(5) . .
C30 C29 H29 118 . .
C28 C29 H29 118 . .
C29 C30 C31 118.9(6) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
C30 C31 C32 119.1(6) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C33 C32 C31 119.9(6) . .
C33 C32 H32 120 . .
C31 C32 H32 120 . .
C32 C33 C28 123.0(5) . .
C32 C33 H33 118.5 . .
C28 C33 H33 118.5 . .
C39 C34 C35 114.7(8) . .
C39 C34 B1 124.5(7) . .
C35 C34 B1 120.7(8) . .
C36 C35 C34 122.7(8) . .
C36 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
C37 C36 C35 120.1(7) . .
C37 C36 H36 120 . .
C35 C36 H36 120 . .
C36 C37 C38 119.5(6) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C37 C38 C39 119.5(7) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C38 C39 C34 123.5(7) . .
C38 C39 H39 118.2 . .
C34 C39 H39 118.2 . .
C60 C55 C56 115.8(16) . .
C60 C55 B1 126.7(16) . .
C56 C55 B1 117.0(14) . .
C57 C56 C55 123.2(17) . .
C57 C56 H56 118.4 . .
C55 C56 H56 118.4 . .
C58 C57 C56 117.4(17) . .
C58 C57 H57 121.3 . .
C56 C57 H57 121.3 . .
C57 C58 C59 123.4(17) . .
C57 C58 H58 118.3 . .
C59 C58 H58 118.3 . .
C58 C59 C60 117.3(18) . .
C58 C59 H59 121.3 . .
C60 C59 H59 121.3 . .
C55 C60 C59 122.9(17) . .
C55 C60 H60 118.6 . .
C59 C60 H60 118.6 . .
C45 C40 C41 114.4(5) . .
C45 C40 B1 121.6(4) . .
C41 C40 B1 123.6(5) . .
C42 C41 C40 124.3(5) . .
C42 C41 H41 117.9 . .
C40 C41 H41 117.9 . .
C41 C42 C43 119.4(5) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
C42 C43 C44 119.9(5) . .
C42 C43 H43 120 . .
C44 C43 H43 120 . .
C45 C44 C43 118.8(5) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
C44 C45 C40 123.1(5) . .
C44 C45 H45 118.4 . .
C40 C45 H45 118.4 . .
C48 C47 C46 112.8(10) . .
C48 C47 H47A 109 . .
C46 C47 H47A 109 . .
C48 C47 H47B 109 . .
C46 C47 H47B 109 . .
H47A C47 H47B 107.8 . .
N5 C48 C47 177.8(16) . .
C51 C50 C49 111.8(7) . .
C51 C50 H50A 109.3 . .
C49 C50 H50A 109.3 . .
C51 C50 H50B 109.3 . .
C49 C50 H50B 109.3 . .
H50A C50 H50B 107.9 . .
N6 C51 C50 178.7(11) . .
C53 C52 C68 119(3) . 2_656
C53 C52 H52A 109.6 . .
C68 C52 H52A 74.7 2_656 .
C53 C52 H52B 109.8 . .
C68 C52 H52B 126 2_656 .
H52A C52 H52B 109.5 . .
C53 C52 H52C 109 . .
C68 C52 H52C 34.9 2_656 .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C52 C53 C54 116.2(6) . .
C52 C53 H53A 108.2 . .
C54 C53 H53A 108.2 . .
C52 C53 H53B 108.2 . .
C54 C53 H53B 108.2 . .
H53A C53 H53B 107.4 . .
N7 C54 C53 177.8(8) . .
C63 C62 H62A 109.5 . .
C63 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C63 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 C62 114(3) . .
C64 C63 H63A 108.8 . .
C62 C63 H63A 108.8 . .
C64 C63 H63B 108.8 . .
C62 C63 H63B 108.8 . .
H63A C63 H63B 107.6 . .
N8 C64 C63 170(6) . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 C65 115(3) . .
C67 C66 H66A 108.6 . .
C65 C66 H66A 108.6 . .
C67 C66 H66B 108.6 . .
C65 C66 H66B 108.6 . .
H66A C66 H66B 107.6 . .
N9 C67 C66 165(7) . .
C69 C68 C52 158(7) . 2_646
C69 C68 H68A 109.5 . .
C52 C68 H68A 91.6 2_646 .
C69 C68 H68B 109.5 . .
C52 C68 H68B 57.2 2_646 .
H68A C68 H68B 109.5 . .
C69 C68 H68C 109.5 . .
C52 C68 H68C 65.4 2_646 .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 C68 113(3) . .
C70 C69 H69A 109 . .
C68 C69 H69A 109 . .
C70 C69 H69B 109 . .
C68 C69 H69B 109 . .
H69A C69 H69B 107.8 . .
N10 C70 C69 158(8) . .
C16 N1 C20 117.4(4) . .
C16 N1 Mn1 111.6(3) . .
C20 N1 Mn1 131.0(3) . .
C15 N2 C8 107.1(3) . .
C15 N2 C7 107.6(3) . .
C8 N2 C7 112.2(3) . .
C15 N2 Mn1 113.1(2) . .
C8 N2 Mn1 112.5(3) . .
C7 N2 Mn1 104.2(2) . .
C4 N3 C6 121.1(4) . .
C4 N3 Mn1 125.3(3) . .
C6 N3 Mn1 113.0(2) . .
C9 N4 C13 117.9(4) . .
C9 N4 Mn1 112.0(3) . .
C13 N4 Mn1 130.1(3) . .
O1 O1 Mn1 97.5(3) 3_766 .
O1 O1 Mn1 47.08(19) 3_766 3_766
Mn1 O1 Mn1 144.53(14) . 3_766
C34 B1 C28 98.5(6) . .
C34 B1 C40 112.3(5) . .
C28 B1 C40 114.2(4) . .
C34 B1 C22 117.3(5) . .
C28 B1 C22 111.7(4) . .
C40 B1 C22 103.4(4) . .
C34 B1 C55 13.6(9) . .
C28 B1 C55 110.8(8) . .
C40 B1 C55 110.2(8) . .
C22 B1 C55 106.0(7) . .
C1 S1 Mn1 102.60(14) . .
O1 Mn1 N3 165.47(13) . .
O1 Mn1 N2 111.11(13) . .
N3 Mn1 N2 82.21(13) . .
O1 Mn1 S1 85.12(9) . .
N3 Mn1 S1 82.10(10) . .
N2 Mn1 S1 163.30(10) . .
O1 Mn1 N4 92.45(13) . .
N3 Mn1 N4 85.25(13) . .
N2 Mn1 N4 75.27(12) . .
S1 Mn1 N4 109.03(9) . .
O1 Mn1 O1 35.47(14) . 3_766
N3 Mn1 O1 155.93(12) . 3_766
N2 Mn1 O1 75.86(11) . 3_766
S1 Mn1 O1 120.55(8) . 3_766
N4 Mn1 O1 79.74(11) . 3_766
O1 Mn1 N1 88.39(12) . .
N3 Mn1 N1 101.66(13) . .
N2 Mn1 N1 72.14(12) . .
S1 Mn1 N1 105.61(9) . .
N4 Mn1 N1 145.30(12) . .
O1 Mn1 N1 81.08(11) 3_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.507(6) .
C1 C2 1.528(6) .
C1 C3 1.541(7) .
C1 S1 1.833(5) .
C2 H2A 0.98 .
C2 H2B 0.98 .
C2 H2C 0.98 .
C3 H3A 0.98 .
C3 H3B 0.98 .
C3 H3C 0.98 .
C4 N3 1.289(5) .
C4 C5 1.497(6) .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 N3 1.479(5) .
C6 C7 1.509(6) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C7 N2 1.498(5) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 N2 1.483(5) .
C8 C9 1.496(6) .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 N4 1.352(5) .
C9 C10 1.371(6) .
C10 C11 1.371(7) .
C10 H10 0.95 .
C11 C12 1.372(6) .
C11 H11 0.95 .
C12 C13 1.383(6) .
C12 H12 0.95 .
C13 N4 1.353(5) .
C13 C14 1.482(6) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 N2 1.482(5) .
C15 C16 1.493(6) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 N1 1.341(5) .
C16 C17 1.376(6) .
C17 C18 1.382(6) .
C17 H17 0.95 .
C18 C19 1.371(6) .
C18 H18 0.95 .
C19 C20 1.389(6) .
C19 H19 0.95 .
C20 N1 1.356(5) .
C20 C21 1.478(6) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 C23 1.389(6) .
C22 C27 1.401(6) .
C22 B1 1.662(7) .
C23 C24 1.367(6) .
C23 H23 0.95 .
C24 C25 1.375(7) .
C24 H24 0.95 .
C25 C26 1.382(6) .
C25 H25 0.95 .
C26 C27 1.396(6) .
C26 H26 0.95 .
C27 H27 0.95 .
C28 C33 1.391(7) .
C28 C29 1.394(6) .
C28 B1 1.634(8) .
C29 C30 1.372(7) .
C29 H29 0.95 .
C30 C31 1.387(8) .
C30 H30 0.95 .
C31 C32 1.395(8) .
C31 H31 0.95 .
C32 C33 1.369(7) .
C32 H32 0.95 .
C33 H33 0.95 .
C34 C39 1.397(10) .
C34 C35 1.408(9) .
C34 B1 1.609(11) .
C35 C36 1.390(9) .
C35 H35 0.95 .
C36 C37 1.380(10) .
C36 H36 0.95 .
C37 C38 1.383(9) .
C37 H37 0.95 .
C38 C39 1.390(9) .
C38 H38 0.95 .
C39 H39 0.95 .
C55 C60 1.394(16) .
C55 C56 1.405(16) .
C55 B1 1.71(2) .
C56 C57 1.392(16) .
C56 H56 0.95 .
C57 C58 1.371(18) .
C57 H57 0.95 .
C58 C59 1.374(17) .
C58 H58 0.95 .
C59 C60 1.404(16) .
C59 H59 0.95 .
C60 H60 0.95 .
C40 C45 1.395(6) .
C40 C41 1.401(6) .
C40 B1 1.641(7) .
C41 C42 1.360(7) .
C41 H41 0.95 .
C42 C43 1.373(7) .
C42 H42 0.95 .
C43 C44 1.395(7) .
C43 H43 0.95 .
C44 C45 1.387(6) .
C44 H44 0.95 .
C45 H45 0.95 .
C46 C47 1.477(11) .
C46 H46A 0.98 .
C46 H46B 0.98 .
C46 H46C 0.98 .
C47 C48 1.436(14) .
C47 H47A 0.99 .
C47 H47B 0.99 .
C48 N5 1.151(12) .
C49 C50 1.531(10) .
C49 H49A 0.98 .
C49 H49B 0.98 .
C49 H49C 0.98 .
C50 C51 1.437(10) .
C50 H50A 0.99 .
C50 H50B 0.99 .
C51 N6 1.154(8) .
C52 C53 1.412(8) .
C52 C68 1.98(9) 2_656
C52 H52A 0.98 .
C52 H52B 0.98 .
C52 H52C 0.98 .
C53 C54 1.419(8) .
C53 H53A 0.99 .
C53 H53B 0.99 .
C54 N7 1.124(7) .
C62 C63 1.470(18) .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
C63 C64 1.430(17) .
C63 H63A 0.99 .
C63 H63B 0.99 .
C64 N8 1.151(16) .
C65 C66 1.469(18) .
C65 H65A 0.98 .
C65 H65B 0.98 .
C65 H65C 0.98 .
C66 C67 1.430(18) .
C66 H66A 0.99 .
C66 H66B 0.99 .
C67 N9 1.149(17) .
C68 C69 1.474(18) .
C68 C52 1.98(9) 2_646
C68 H68A 0.98 .
C68 H68B 0.98 .
C68 H68C 0.98 .
C69 C70 1.439(19) .
C69 H69A 0.99 .
C69 H69B 0.99 .
C70 N10 1.155(17) .
N1 Mn1 2.492(3) .
N2 Mn1 2.203(3) .
N3 Mn1 2.040(3) .
N4 Mn1 2.410(3) .
O1 O1 1.452(5) 3_766
O1 Mn1 1.832(3) .
O1 Mn1 2.481(3) 3_766
S1 Mn1 2.2747(12) .
Mn1 O1 2.481(3) 3_766
