#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306383.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_4306383
loop_
_publ_author_name
'Remle Çelenligil-Çetin'
'Patrina Paraskevopoulou'
'Nikolia Lalioti'
'Yiannis Sanakis'
'Richard J. Staples'
'Nigam P. Rath'
'Pericles Stavropoulos'
_publ_section_title
;
Metalloradical Complexes of Manganese and Chromium Featuring an Oxidatively
Rearranged Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10998
_journal_page_last               11009
_journal_paper_doi               10.1021/ic801219u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C88 H103 Mn N4 O4 P'
_chemical_formula_weight         1366.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.768(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7305(12)
_cell_length_b                   24.248(3)
_cell_length_c                   29.792(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7661.1(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13480
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0670
_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)+(0.0832P)²+4.7994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                8821
_reflns_number_total             13480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801219u_si_003.cif
_cod_data_source_block           ps106t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7661.0(15)
_cod_database_code               4306383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Mn1 Mn 0.07207(5) 0.65586(2) 0.825200(18) 0.04030(16) Uani 1 1 d . . .
N1 N 0.0767(2) 0.63765(11) 0.74914(10) 0.0377(7) Uani 1 1 d . . .
N2 N 0.0047(3) 0.72960(12) 0.79232(10) 0.0429(7) Uani 1 1 d . . .
N3 N -0.0472(2) 0.58801(12) 0.81231(10) 0.0415(7) Uani 1 1 d . . .
N4 N 0.2624(3) 0.63948(14) 0.82368(11) 0.0498(8) Uani 1 1 d . . .
O1 O 0.0824(3) 0.68125(12) 0.89755(9) 0.0574(7) Uani 1 1 d . . .
C1 C 0.0880(3) 0.69194(14) 0.72827(12) 0.0382(8) Uani 1 1 d . . .
C2 C 0.1332(3) 0.69799(15) 0.68795(13) 0.0438(9) Uani 1 1 d . . .
H2A H 0.1619 0.6671 0.6741 0.053 Uiso 1 1 calc R . .
C3 C 0.1374(3) 0.74930(16) 0.66717(14) 0.0519(10) Uani 1 1 d . . .
H3A H 0.1698 0.7531 0.6401 0.062 Uiso 1 1 calc R . .
C4 C 0.0920(4) 0.79442(16) 0.68799(15) 0.0568(11) Uani 1 1 d . . .
H4A H 0.0914 0.8289 0.6742 0.068 Uiso 1 1 calc R . .
C5 C 0.0479(3) 0.78921(15) 0.72866(14) 0.0513(10) Uani 1 1 d . . .
H5A H 0.0176 0.8204 0.7416 0.062 Uiso 1 1 calc R . .
C6 C 0.0466(3) 0.73817(14) 0.75172(13) 0.0410(8) Uani 1 1 d . . .
C7 C -0.0428(3) 0.60978(13) 0.73394(12) 0.0362(8) Uani 1 1 d . . .
C8 C -0.0975(3) 0.60853(15) 0.68928(13) 0.0439(9) Uani 1 1 d . . .
H8A H -0.0593 0.6276 0.6680 0.053 Uiso 1 1 calc R . .
C9 C -0.2085(3) 0.57953(16) 0.67481(13) 0.0466(9) Uani 1 1 d . . .
H9A H -0.2448 0.5793 0.6444 0.056 Uiso 1 1 calc R . .
C10 C -0.2630(3) 0.55121(15) 0.70707(13) 0.0442(9) Uani 1 1 d . . .
H10A H -0.3361 0.5309 0.6981 0.053 Uiso 1 1 calc R . .
C11 C -0.2113(3) 0.55254(14) 0.75216(12) 0.0389(8) Uani 1 1 d . . .
H11A H -0.2500 0.5327 0.7729 0.047 Uiso 1 1 calc R . .
C12 C -0.1013(3) 0.58301(14) 0.76795(12) 0.0369(8) Uani 1 1 d . . .
C13 C 0.1892(3) 0.60299(14) 0.74978(12) 0.0396(8) Uani 1 1 d . . .
C14 C 0.2024(4) 0.56738(16) 0.71485(14) 0.0506(10) Uani 1 1 d . . .
H14A H 0.1355 0.5625 0.6914 0.061 Uiso 1 1 calc R . .
C15 C 0.3142(4) 0.53857(17) 0.71405(17) 0.0642(12) Uani 1 1 d . . .
H15A H 0.3219 0.5140 0.6907 0.077 Uiso 1 1 calc R . .
C16 C 0.4127(4) 0.54707(17) 0.74833(17) 0.0624(12) Uani 1 1 d . . .
H16A H 0.4895 0.5298 0.7471 0.075 Uiso 1 1 calc R . .
C17 C 0.4002(3) 0.58056(16) 0.78449(15) 0.0538(10) Uani 1 1 d . . .
H17A H 0.4683 0.5848 0.8076 0.065 Uiso 1 1 calc R . .
C18 C 0.2854(3) 0.60915(15) 0.78757(13) 0.0436(9) Uani 1 1 d . . .
C19 C -0.0199(3) 0.77402(15) 0.81971(13) 0.0471(9) Uani 1 1 d . . .
C20 C 0.0571(4) 0.81997(17) 0.82970(15) 0.0595(11) Uani 1 1 d . . .
H20A H 0.1269 0.8245 0.8150 0.071 Uiso 1 1 calc R . .
C21 C 0.0318(5) 0.85931(18) 0.86122(17) 0.0706(13) Uani 1 1 d . . .
H21A H 0.0853 0.8895 0.8671 0.085 Uiso 1 1 calc R . .
C22 C -0.0718(5) 0.8547(2) 0.88432(16) 0.0699(13) Uani 1 1 d . . .
C23 C -0.1472(4) 0.8094(2) 0.87400(15) 0.0654(12) Uani 1 1 d . . .
H23A H -0.2175 0.8050 0.8885 0.078 Uiso 1 1 calc R . .
C24 C -0.1232(4) 0.77026(18) 0.84326(13) 0.0551(10) Uani 1 1 d . . .
H24A H -0.1773 0.7402 0.8378 0.066 Uiso 1 1 calc R . .
C25 C -0.0939(7) 0.8990(3) 0.91937(19) 0.100(2) Uani 1 1 d . . .
C26 C 0.0116(9) 0.8992(4) 0.9574(3) 0.196(5) Uani 1 1 d . . .
H26A H 0.0887 0.9071 0.9461 0.295 Uiso 1 1 calc R . .
H26B H 0.0177 0.8637 0.9718 0.295 Uiso 1 1 calc R . .
H26C H -0.0031 0.9269 0.9790 0.295 Uiso 1 1 calc R . .
C27 C -0.2175(8) 0.8872(3) 0.9389(3) 0.148(3) Uani 1 1 d . . .
H27A H -0.2296 0.9152 0.9607 0.221 Uiso 1 1 calc R . .
H27B H -0.2116 0.8518 0.9535 0.221 Uiso 1 1 calc R . .
H27C H -0.2877 0.8874 0.9147 0.221 Uiso 1 1 calc R . .
C28 C -0.1158(9) 0.9546(3) 0.8959(3) 0.157(3) Uani 1 1 d . . .
H28A H -0.0421 0.9650 0.8833 0.235 Uiso 1 1 calc R . .
H28B H -0.1324 0.9819 0.9176 0.235 Uiso 1 1 calc R . .
H28C H -0.1867 0.9521 0.8721 0.235 Uiso 1 1 calc R . .
C29 C -0.1059(3) 0.56372(14) 0.84682(12) 0.0392(8) Uani 1 1 d . . .
C30 C -0.2236(3) 0.57978(16) 0.85658(12) 0.0455(9) Uani 1 1 d . . .
H30A H -0.2699 0.6061 0.8384 0.055 Uiso 1 1 calc R . .
C31 C -0.2728(3) 0.55745(16) 0.89268(12) 0.0470(9) Uani 1 1 d . . .
H31A H -0.3512 0.5695 0.8984 0.056 Uiso 1 1 calc R . .
C32 C -0.2088(3) 0.51733(15) 0.92104(12) 0.0433(8) Uani 1 1 d . . .
C33 C -0.0917(3) 0.50186(16) 0.91089(12) 0.0473(9) Uani 1 1 d . . .
H33A H -0.0454 0.4755 0.9290 0.057 Uiso 1 1 calc R . .
C34 C -0.0412(3) 0.52406(15) 0.87495(12) 0.0437(9) Uani 1 1 d . . .
H34A H 0.0376 0.5123 0.8695 0.052 Uiso 1 1 calc R . .
C35 C -0.2649(4) 0.49364(18) 0.96132(13) 0.0560(10) Uani 1 1 d . . .
C36 C -0.4025(4) 0.4772(2) 0.94676(17) 0.0877(17) Uani 1 1 d . . .
H36A H -0.4074 0.4488 0.9241 0.132 Uiso 1 1 calc R . .
H36B H -0.4498 0.5088 0.9344 0.132 Uiso 1 1 calc R . .
H36C H -0.4368 0.4638 0.9726 0.132 Uiso 1 1 calc R . .
C37 C -0.2631(6) 0.5387(3) 0.99730(17) 0.105(2) Uani 1 1 d . . .
H37A H -0.1776 0.5496 1.0077 0.158 Uiso 1 1 calc R . .
H37B H -0.3002 0.5248 1.0224 0.158 Uiso 1 1 calc R . .
H37C H -0.3105 0.5700 0.9843 0.158 Uiso 1 1 calc R . .
C38 C -0.1917(5) 0.4451(3) 0.9824(2) 0.104(2) Uani 1 1 d . . .
H38A H -0.1054 0.4555 0.9917 0.156 Uiso 1 1 calc R . .
H38B H -0.1957 0.4157 0.9606 0.156 Uiso 1 1 calc R . .
H38C H -0.2273 0.4328 1.0084 0.156 Uiso 1 1 calc R . .
C39 C 0.3585(3) 0.64922(17) 0.86053(14) 0.0511(10) Uani 1 1 d . . .
C40 C 0.3579(3) 0.62254(17) 0.90201(14) 0.0545(10) Uani 1 1 d . . .
H40A H 0.3045 0.5926 0.9034 0.065 Uiso 1 1 calc R . .
C41 C 0.4341(4) 0.63939(18) 0.94071(15) 0.0582(11) Uani 1 1 d . . .
H41A H 0.4295 0.6209 0.9678 0.070 Uiso 1 1 calc R . .
C42 C 0.5171(4) 0.68258(19) 0.94101(16) 0.0640(12) Uani 1 1 d . . .
C43 C 0.5268(4) 0.7057(2) 0.89872(19) 0.0799(15) Uani 1 1 d . . .
H43A H 0.5865 0.7331 0.8969 0.096 Uiso 1 1 calc R . .
C44 C 0.4500(4) 0.6890(2) 0.85938(16) 0.0706(13) Uani 1 1 d . . .
H44A H 0.4604 0.7049 0.8318 0.085 Uiso 1 1 calc R . .
C45 C 0.5898(5) 0.7073(2) 0.9847(2) 0.0876(16) Uani 1 1 d . . .
C46 C 0.5454(7) 0.7667(3) 0.9890(3) 0.160(4) Uani 1 1 d . . .
H46A H 0.5621 0.7876 0.9632 0.240 Uiso 1 1 calc R . .
H46B H 0.5898 0.7828 1.0163 0.240 Uiso 1 1 calc R . .
H46C H 0.4566 0.7670 0.9902 0.240 Uiso 1 1 calc R . .
C47 C 0.5600(6) 0.6776(3) 1.0274(2) 0.118(2) Uani 1 1 d . . .
H47A H 0.6063 0.6946 1.0540 0.177 Uiso 1 1 calc R . .
H47B H 0.5837 0.6395 1.0264 0.177 Uiso 1 1 calc R . .
H47C H 0.4713 0.6802 1.0286 0.177 Uiso 1 1 calc R . .
C48 C 0.7288(5) 0.7050(3) 0.9840(2) 0.123(2) Uani 1 1 d . . .
H48A H 0.7482 0.7243 0.9578 0.185 Uiso 1 1 calc R . .
H48B H 0.7548 0.6672 0.9828 0.185 Uiso 1 1 calc R . .
H48C H 0.7725 0.7220 1.0110 0.185 Uiso 1 1 calc R . .
C49 C 0.1576(4) 0.72720(19) 0.91754(14) 0.0651(12) Uani 1 1 d . . .
H49A H 0.1200 0.7620 0.9067 0.078 Uiso 1 1 calc R . .
H49B H 0.2426 0.7253 0.9103 0.078 Uiso 1 1 calc R . .
C50 C 0.1583(7) 0.7213(3) 0.9673(2) 0.116(2) Uani 1 1 d . . .
H50A H 0.2310 0.7001 0.9809 0.139 Uiso 1 1 calc R . .
H50B H 0.1616 0.7572 0.9818 0.139 Uiso 1 1 calc R . .
C51 C 0.0453(6) 0.6936(3) 0.97275(19) 0.107(2) Uani 1 1 d . . .
H51A H -0.0207 0.7199 0.9762 0.128 Uiso 1 1 calc R . .
H51B H 0.0585 0.6699 0.9992 0.128 Uiso 1 1 calc R . .
C52 C 0.0102(5) 0.6601(2) 0.93005(16) 0.0857(16) Uani 1 1 d . . .
H52A H 0.0295 0.6215 0.9360 0.103 Uiso 1 1 calc R . .
H52B H -0.0793 0.6636 0.9189 0.103 Uiso 1 1 calc R . .
P1 P 0.95896(8) 0.36807(4) 0.76029(3) 0.0376(2) Uani 1 1 d . . .
C53 C 0.9918(3) 0.38834(15) 0.70539(12) 0.0427(8) Uani 1 1 d . . .
C54 C 1.0495(4) 0.35170(18) 0.67903(14) 0.0604(11) Uani 1 1 d . . .
H54A H 1.0644 0.3155 0.6886 0.072 Uiso 1 1 calc R . .
C55 C 1.0845(5) 0.3690(2) 0.63872(17) 0.0802(15) Uani 1 1 d . . .
H55A H 1.1237 0.3447 0.6212 0.096 Uiso 1 1 calc R . .
C56 C 1.0613(5) 0.4228(2) 0.62440(16) 0.0768(14) Uani 1 1 d . . .
H56A H 1.0848 0.4344 0.5971 0.092 Uiso 1 1 calc R . .
C57 C 1.0041(4) 0.4589(2) 0.64989(15) 0.0653(12) Uani 1 1 d . . .
H57A H 0.9887 0.4949 0.6398 0.078 Uiso 1 1 calc R . .
C58 C 0.9692(4) 0.44239(16) 0.69037(13) 0.0520(10) Uani 1 1 d . . .
H58A H 0.9305 0.4672 0.7077 0.062 Uiso 1 1 calc R . .
C59 C 0.8128(3) 0.39838(14) 0.77034(12) 0.0391(8) Uani 1 1 d . . .
C60 C 0.7107(3) 0.40179(14) 0.73544(13) 0.0447(9) Uani 1 1 d . . .
H60A H 0.7198 0.3919 0.7060 0.054 Uiso 1 1 calc R . .
C61 C 0.5959(3) 0.42007(15) 0.74505(15) 0.0521(10) Uani 1 1 d . . .
H61A H 0.5277 0.4230 0.7219 0.063 Uiso 1 1 calc R . .
C62 C 0.5820(4) 0.43396(15) 0.78869(16) 0.0566(11) Uani 1 1 d . . .
H62A H 0.5039 0.4455 0.7950 0.068 Uiso 1 1 calc R . .
C63 C 0.6822(4) 0.43092(17) 0.82286(15) 0.0586(11) Uani 1 1 d . . .
H63A H 0.6721 0.4407 0.8523 0.070 Uiso 1 1 calc R . .
C64 C 0.7987(4) 0.41342(15) 0.81399(13) 0.0482(9) Uani 1 1 d . . .
H64A H 0.8670 0.4118 0.8373 0.058 Uiso 1 1 calc R . .
C65 C 0.9455(3) 0.29462(14) 0.76379(12) 0.0384(8) Uani 1 1 d . . .
C66 C 0.8270(3) 0.27047(15) 0.75876(13) 0.0473(9) Uani 1 1 d . . .
H66A H 0.7551 0.2924 0.7547 0.057 Uiso 1 1 calc R . .
C67 C 0.8160(4) 0.21330(16) 0.75974(15) 0.0555(10) Uani 1 1 d . . .
H67A H 0.7367 0.1969 0.7562 0.067 Uiso 1 1 calc R . .
C68 C 0.9226(4) 0.18115(16) 0.76589(14) 0.0540(10) Uani 1 1 d . . .
H68A H 0.9150 0.1430 0.7666 0.065 Uiso 1 1 calc R . .
C69 C 1.0410(4) 0.20493(16) 0.77105(14) 0.0525(10) Uani 1 1 d . . .
H69A H 1.1125 0.1827 0.7752 0.063 Uiso 1 1 calc R . .
C70 C 1.0533(3) 0.26168(15) 0.77007(13) 0.0460(9) Uani 1 1 d . . .
H70A H 1.1329 0.2778 0.7736 0.055 Uiso 1 1 calc R . .
C71 C 1.0847(3) 0.39227(15) 0.80266(12) 0.0403(8) Uani 1 1 d . . .
C72 C 1.1555(3) 0.43803(16) 0.79461(13) 0.0465(9) Uani 1 1 d . . .
H72A H 1.1424 0.4551 0.7663 0.056 Uiso 1 1 calc R . .
C73 C 1.2457(3) 0.45823(18) 0.82883(15) 0.0557(10) Uani 1 1 d . . .
H73A H 1.2938 0.4887 0.8234 0.067 Uiso 1 1 calc R . .
C74 C 1.2644(4) 0.43362(18) 0.87044(15) 0.0571(11) Uani 1 1 d . . .
H74A H 1.3254 0.4475 0.8932 0.069 Uiso 1 1 calc R . .
C75 C 1.1945(4) 0.3888(2) 0.87912(14) 0.0628(11) Uani 1 1 d . . .
H75A H 1.2076 0.3724 0.9077 0.075 Uiso 1 1 calc R . .
C76 C 1.1043(4) 0.36782(17) 0.84533(13) 0.0535(10) Uani 1 1 d . . .
H76A H 1.0567 0.3373 0.8512 0.064 Uiso 1 1 calc R . .
O1S O 0.6427(6) 0.8058(2) 0.6037(2) 0.160(2) Uani 1 1 d . . .
C1S C 0.5833(8) 0.7558(4) 0.6023(3) 0.141(3) Uani 1 1 d . . .
H1SA H 0.5197 0.7533 0.5755 0.169 Uiso 1 1 calc R . .
H1SB H 0.5424 0.7511 0.6289 0.169 Uiso 1 1 calc R . .
C2S C 0.6798(9) 0.7134(3) 0.6011(3) 0.154(3) Uani 1 1 d . . .
H2SA H 0.6695 0.6957 0.5715 0.185 Uiso 1 1 calc R . .
H2SB H 0.6736 0.6854 0.6240 0.185 Uiso 1 1 calc R . .
C3S C 0.8028(8) 0.7419(4) 0.6103(4) 0.183(5) Uani 1 1 d . . .
H3SA H 0.8500 0.7297 0.6390 0.219 Uiso 1 1 calc R . .
H3SB H 0.8523 0.7347 0.5863 0.219 Uiso 1 1 calc R . .
C4S C 0.7730(8) 0.7990(4) 0.6122(4) 0.179(4) Uani 1 1 d . . .
H4SA H 0.8059 0.8137 0.6419 0.215 Uiso 1 1 calc R . .
H4SB H 0.8115 0.8190 0.5897 0.215 Uiso 1 1 calc R . .
O2S O 0.1344(18) 0.1400(9) 0.8924(6) 0.397(11) Uani 1 1 d D . .
C5S C 0.0683(14) 0.0936(8) 0.9029(7) 0.276(9) Uani 1 1 d D . .
H5SA H 0.0154 0.0788 0.8764 0.331 Uiso 1 1 calc R . .
H5SB H 0.0172 0.1013 0.9264 0.331 Uiso 1 1 calc R . .
C6S C 0.171(2) 0.0573(6) 0.9189(5) 0.278(9) Uani 1 1 d D . .
H6SA H 0.1604 0.0416 0.9481 0.333 Uiso 1 1 calc R . .
H6SB H 0.1752 0.0275 0.8975 0.333 Uiso 1 1 calc R . .
C7S C 0.2801(12) 0.0898(11) 0.9230(7) 0.353(17) Uani 1 1 d D . .
H7SA H 0.3371 0.0808 0.9506 0.423 Uiso 1 1 calc R . .
H7SB H 0.3238 0.0847 0.8971 0.423 Uiso 1 1 calc R . .
C8S C 0.236(3) 0.1428(9) 0.9246(8) 0.58(4) Uani 1 1 d D . .
H8SA H 0.2126 0.1515 0.9540 0.695 Uiso 1 1 calc R . .
H8SB H 0.2962 0.1697 0.9171 0.695 Uiso 1 1 calc R . .
O3S O 0.1282(18) 0.3864(6) 0.4601(6) 0.383(9) Uani 1 1 d . . .
C9S C 0.1079(15) 0.3929(5) 0.5076(4) 0.253(7) Uani 1 1 d . . .
H9SA H 0.0192 0.3884 0.5098 0.304 Uiso 1 1 calc R . .
H9SB H 0.1552 0.3651 0.5265 0.304 Uiso 1 1 calc R . .
C10S C 0.1454(11) 0.4417(3) 0.5214(3) 0.176(5) Uani 1 1 d . . .
H10B H 0.2225 0.4393 0.5430 0.211 Uiso 1 1 calc R . .
H10C H 0.0816 0.4597 0.5360 0.211 Uiso 1 1 calc R . .
C11S C 0.1653(17) 0.4703(5) 0.4849(5) 0.268(8) Uani 1 1 d . . .
H11B H 0.1107 0.5024 0.4814 0.322 Uiso 1 1 calc R . .
H11C H 0.2520 0.4829 0.4889 0.322 Uiso 1 1 calc R . .
C12S C 0.143(2) 0.4396(9) 0.4487(4) 0.339(13) Uani 1 1 d . . .
H12A H 0.2119 0.4427 0.4314 0.407 Uiso 1 1 calc R . .
H12B H 0.0666 0.4524 0.4297 0.407 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Mn1 N4 114.92(12) . . ?
N3 Mn1 N2 115.19(11) . . ?
N4 Mn1 N2 114.68(12) . . ?
N3 Mn1 O1 109.57(11) . . ?
N4 Mn1 O1 99.73(11) . . ?
N2 Mn1 O1 100.23(11) . . ?
N3 Mn1 N1 76.91(10) . . ?
N4 Mn1 N1 77.03(11) . . ?
N2 Mn1 N1 76.39(10) . . ?
O1 Mn1 N1 173.52(10) . . ?
C7 N1 C13 114.9(3) . . ?
C7 N1 C1 114.1(3) . . ?
C13 N1 C1 113.5(2) . . ?
C7 N1 Mn1 104.06(19) . . ?
C13 N1 Mn1 103.7(2) . . ?
C1 N1 Mn1 105.0(2) . . ?
C6 N2 C19 121.0(3) . . ?
C6 N2 Mn1 113.8(2) . . ?
C19 N2 Mn1 117.5(2) . . ?
C12 N3 C29 119.8(3) . . ?
C12 N3 Mn1 114.0(2) . . ?
C29 N3 Mn1 121.6(2) . . ?
C18 N4 C39 120.7(3) . . ?
C18 N4 Mn1 114.6(2) . . ?
C39 N4 Mn1 123.6(3) . . ?
C52 O1 C49 108.9(3) . . ?
C52 O1 Mn1 127.3(3) . . ?
C49 O1 Mn1 123.5(2) . . ?
C2 C1 C6 121.5(3) . . ?
C2 C1 N1 122.0(3) . . ?
C6 C1 N1 116.4(3) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
N2 C6 C5 126.1(3) . . ?
N2 C6 C1 118.8(3) . . ?
C5 C6 C1 115.0(3) . . ?
C8 C7 C12 120.7(3) . . ?
C8 C7 N1 122.5(3) . . ?
C12 C7 N1 116.8(3) . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 H9A 121.0 . . ?
C8 C9 H9A 121.0 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 122.1(3) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
N3 C12 C11 125.4(3) . . ?
N3 C12 C7 118.6(3) . . ?
C11 C12 C7 116.0(3) . . ?
C14 C13 C18 121.4(3) . . ?
C14 C13 N1 121.9(3) . . ?
C18 C13 N1 116.7(3) . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
N4 C18 C13 119.3(3) . . ?
N4 C18 C17 125.2(4) . . ?
C13 C18 C17 115.4(4) . . ?
C20 C19 N2 125.6(3) . . ?
C20 C19 C24 115.7(4) . . ?
N2 C19 C24 118.3(3) . . ?
C19 C20 C21 121.4(4) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C20 C21 C22 121.9(4) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C23 C22 C21 116.1(4) . . ?
C23 C22 C25 124.4(5) . . ?
C21 C22 C25 119.6(5) . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23A 118.6 . . ?
C22 C23 H23A 118.6 . . ?
C23 C24 C19 122.2(4) . . ?
C23 C24 H24A 118.9 . . ?
C19 C24 H24A 118.9 . . ?
C26 C25 C28 113.4(7) . . ?
C26 C25 C22 110.1(5) . . ?
C28 C25 C22 109.7(5) . . ?
C26 C25 C27 108.1(7) . . ?
C28 C25 C27 104.7(6) . . ?
C22 C25 C27 110.7(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 116.9(3) . . ?
C34 C29 N3 119.3(3) . . ?
C30 C29 N3 123.6(3) . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 122.2(3) . . ?
C30 C31 H31A 118.9 . . ?
C32 C31 H31A 118.9 . . ?
C33 C32 C31 115.7(3) . . ?
C33 C32 C35 123.1(3) . . ?
C31 C32 C35 121.2(3) . . ?
C34 C33 C32 122.6(3) . . ?
C34 C33 H33A 118.7 . . ?
C32 C33 H33A 118.7 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 H34A 119.4 . . ?
C29 C34 H34A 119.4 . . ?
C38 C35 C36 109.6(4) . . ?
C38 C35 C37 108.6(4) . . ?
C36 C35 C37 107.1(4) . . ?
C38 C35 C32 112.3(3) . . ?
C36 C35 C32 110.7(3) . . ?
C37 C35 C32 108.4(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 116.4(4) . . ?
C44 C39 N4 122.5(4) . . ?
C40 C39 N4 120.8(3) . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C42 122.4(4) . . ?
C40 C41 H41A 118.8 . . ?
C42 C41 H41A 118.8 . . ?
C41 C42 C43 116.0(4) . . ?
C41 C42 C45 123.3(5) . . ?
C43 C42 C45 120.6(5) . . ?
C44 C43 C42 121.9(4) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C39 C44 C43 121.1(4) . . ?
C39 C44 H44A 119.5 . . ?
C43 C44 H44A 119.5 . . ?
C48 C45 C46 111.2(6) . . ?
C48 C45 C42 110.7(5) . . ?
C46 C45 C42 108.3(4) . . ?
C48 C45 C47 109.1(5) . . ?
C46 C45 C47 105.4(6) . . ?
C42 C45 C47 112.1(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 104.7(4) . . ?
O1 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
O1 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C51 C50 C49 106.5(5) . . ?
C51 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C52 105.5(5) . . ?
C50 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.8 . . ?
O1 C52 C51 106.7(4) . . ?
O1 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
O1 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C65 P1 C53 110.76(17) . . ?
C65 P1 C59 108.45(15) . . ?
C53 P1 C59 109.74(16) . . ?
C65 P1 C71 109.99(17) . . ?
C53 P1 C71 108.65(17) . . ?
C59 P1 C71 109.24(16) . . ?
C54 C53 C58 119.3(4) . . ?
C54 C53 P1 120.4(3) . . ?
C58 C53 P1 120.1(3) . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 119.8(4) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C56 C57 C58 120.4(4) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C57 C58 C53 119.9(4) . . ?
C57 C58 H58A 120.1 . . ?
C53 C58 H58A 120.1 . . ?
C64 C59 C60 120.0(3) . . ?
C64 C59 P1 119.3(3) . . ?
C60 C59 P1 120.4(3) . . ?
C61 C60 C59 119.3(4) . . ?
C61 C60 H60A 120.3 . . ?
C59 C60 H60A 120.3 . . ?
C62 C61 C60 120.3(4) . . ?
C62 C61 H61A 119.8 . . ?
C60 C61 H61A 119.8 . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62A 119.8 . . ?
C61 C62 H62A 119.8 . . ?
C62 C63 C64 120.4(4) . . ?
C62 C63 H63A 119.8 . . ?
C64 C63 H63A 119.8 . . ?
C59 C64 C63 119.6(4) . . ?
C59 C64 H64A 120.2 . . ?
C63 C64 H64A 120.2 . . ?
C66 C65 C70 120.0(3) . . ?
C66 C65 P1 119.6(3) . . ?
C70 C65 P1 120.3(3) . . ?
C65 C66 C67 119.8(3) . . ?
C65 C66 H66A 120.1 . . ?
C67 C66 H66A 120.1 . . ?
C68 C67 C66 119.8(3) . . ?
C68 C67 H67A 120.1 . . ?
C66 C67 H67A 120.1 . . ?
C67 C68 C69 120.7(4) . . ?
C67 C68 H68A 119.6 . . ?
C69 C68 H68A 119.6 . . ?
C68 C69 C70 120.1(3) . . ?
C68 C69 H69A 119.9 . . ?
C70 C69 H69A 119.9 . . ?
C69 C70 C65 119.5(3) . . ?
C69 C70 H70A 120.3 . . ?
C65 C70 H70A 120.3 . . ?
C72 C71 C76 119.3(3) . . ?
C72 C71 P1 120.8(3) . . ?
C76 C71 P1 119.7(3) . . ?
C73 C72 C71 119.7(4) . . ?
C73 C72 H72A 120.1 . . ?
C71 C72 H72A 120.1 . . ?
C74 C73 C72 120.3(4) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C73 C74 C75 120.7(4) . . ?
C73 C74 H74A 119.6 . . ?
C75 C74 H74A 119.6 . . ?
C74 C75 C76 119.8(4) . . ?
C74 C75 H75A 120.1 . . ?
C76 C75 H75A 120.1 . . ?
C75 C76 C71 120.1(4) . . ?
C75 C76 H76A 120.0 . . ?
C71 C76 H76A 120.0 . . ?
C1S O1S C4S 110.5(6) . . ?
O1S C1S C2S 107.2(7) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C3S 106.3(7) . . ?
C1S C2S H2SA 110.5 . . ?
C3S C2S H2SA 110.5 . . ?
C1S C2S H2SB 110.5 . . ?
C3S C2S H2SB 110.5 . . ?
H2SA C2S H2SB 108.7 . . ?
C4S C3S C2S 105.2(7) . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S C3S 109.5(7) . . ?
O1S C4S H4SA 109.8 . . ?
C3S C4S H4SA 109.8 . . ?
O1S C4S H4SB 109.8 . . ?
C3S C4S H4SB 109.8 . . ?
H4SA C4S H4SB 108.2 . . ?
C8S O2S C5S 105.3(19) . . ?
O2S C5S C6S 100.4(14) . . ?
O2S C5S H5SA 111.7 . . ?
C6S C5S H5SA 111.7 . . ?
O2S C5S H5SB 111.7 . . ?
C6S C5S H5SB 111.7 . . ?
H5SA C5S H5SB 109.5 . . ?
C7S C6S C5S 105.9(13) . . ?
C7S C6S H6SA 110.5 . . ?
C5S C6S H6SA 110.5 . . ?
C7S C6S H6SB 110.5 . . ?
C5S C6S H6SB 110.5 . . ?
H6SA C6S H6SB 108.7 . . ?
C8S C7S C6S 103.7(16) . . ?
C8S C7S H7SA 111.0 . . ?
C6S C7S H7SA 111.0 . . ?
C8S C7S H7SB 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
H7SA C7S H7SB 109.0 . . ?
O2S C8S C7S 100.2(16) . . ?
O2S C8S H8SA 111.7 . . ?
C7S C8S H8SA 111.7 . . ?
O2S C8S H8SB 111.7 . . ?
C7S C8S H8SB 111.7 . . ?
H8SA C8S H8SB 109.5 . . ?
C12S O3S C9S 100.3(12) . . ?
C10S C9S O3S 108.4(10) . . ?
C10S C9S H9SA 110.0 . . ?
O3S C9S H9SA 110.0 . . ?
C10S C9S H9SB 110.0 . . ?
O3S C9S H9SB 110.0 . . ?
H9SA C9S H9SB 108.4 . . ?
C9S C10S C11S 107.4(10) . . ?
C9S C10S H10B 110.2 . . ?
C11S C10S H10B 110.2 . . ?
C9S C10S H10C 110.2 . . ?
C11S C10S H10C 110.2 . . ?
H10B C10S H10C 108.5 . . ?
C12S C11S C10S 110.2(12) . . ?
C12S C11S H11B 109.6 . . ?
C10S C11S H11B 109.6 . . ?
C12S C11S H11C 109.6 . . ?
C10S C11S H11C 109.6 . . ?
H11B C11S H11C 108.1 . . ?
C11S C12S O3S 110.7(13) . . ?
C11S C12S H12A 109.5 . . ?
O3S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
O3S C12S H12B 109.5 . . ?
H12A C12S H12B 108.1 . . ?
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 N3 2.084(3) . ?
Mn1 N4 2.088(3) . ?
Mn1 N2 2.113(3) . ?
Mn1 O1 2.228(3) . ?
Mn1 N1 2.316(3) . ?
N1 C7 1.459(4) . ?
N1 C13 1.468(4) . ?
N1 C1 1.469(4) . ?
N2 C6 1.369(4) . ?
N2 C19 1.400(5) . ?
N3 C12 1.365(4) . ?
N3 C29 1.413(4) . ?
N4 C18 1.356(5) . ?
N4 C39 1.406(5) . ?
O1 C52 1.425(5) . ?
O1 C49 1.449(5) . ?
C1 C2 1.370(5) . ?
C1 C6 1.427(5) . ?
C2 C3 1.393(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.417(5) . ?
C5 H5A 0.9300 . ?
C7 C8 1.370(5) . ?
C7 C12 1.427(5) . ?
C8 C9 1.394(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.381(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.374(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.411(5) . ?
C11 H11A 0.9300 . ?
C13 C14 1.376(5) . ?
C13 C18 1.415(5) . ?
C14 C15 1.392(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.368(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.372(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.429(5) . ?
C17 H17A 0.9300 . ?
C19 C20 1.392(6) . ?
C19 C24 1.403(5) . ?
C20 C21 1.394(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.398(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.371(7) . ?
C22 C25 1.541(7) . ?
C23 C24 1.370(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.474(9) . ?
C25 C28 1.520(9) . ?
C25 C27 1.554(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.390(5) . ?
C29 C30 1.394(5) . ?
C30 C31 1.379(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.398(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.388(5) . ?
C32 C35 1.534(5) . ?
C33 C34 1.381(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C38 1.499(7) . ?
C35 C36 1.527(6) . ?
C35 C37 1.529(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.382(6) . ?
C39 C40 1.396(5) . ?
C40 C41 1.370(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.374(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.398(7) . ?
C42 C45 1.535(7) . ?
C43 C44 1.386(7) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C48 1.495(8) . ?
C45 C46 1.528(8) . ?
C45 C47 1.538(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.490(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.416(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.509(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
P1 C65 1.791(3) . ?
P1 C53 1.794(4) . ?
P1 C59 1.798(3) . ?
P1 C71 1.800(4) . ?
C53 C54 1.392(5) . ?
C53 C58 1.394(5) . ?
C54 C55 1.378(6) . ?
C54 H54A 0.9300 . ?
C55 C56 1.382(7) . ?
C55 H55A 0.9300 . ?
C56 C57 1.365(6) . ?
C56 H56A 0.9300 . ?
C57 C58 1.376(5) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C64 1.381(5) . ?
C59 C60 1.393(5) . ?
C60 C61 1.379(5) . ?
C60 H60A 0.9300 . ?
C61 C62 1.373(6) . ?
C61 H61A 0.9300 . ?
C62 C63 1.366(6) . ?
C62 H62A 0.9300 . ?
C63 C64 1.383(5) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C66 1.387(5) . ?
C65 C70 1.395(5) . ?
C66 C67 1.392(5) . ?
C66 H66A 0.9300 . ?
C67 C68 1.373(5) . ?
C67 H67A 0.9300 . ?
C68 C69 1.382(5) . ?
C68 H68A 0.9300 . ?
C69 C70 1.383(5) . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 C72 1.386(5) . ?
C71 C76 1.389(5) . ?
C72 C73 1.384(5) . ?
C72 H72A 0.9300 . ?
C73 C74 1.363(6) . ?
C73 H73A 0.9300 . ?
C74 C75 1.368(6) . ?
C74 H74A 0.9300 . ?
C75 C76 1.383(5) . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
O1S C1S 1.368(9) . ?
O1S C4S 1.392(9) . ?
C1S C2S 1.465(10) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C2S C3S 1.478(11) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C3S C4S 1.426(10) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
O2S C8S 1.336(17) . ?
O2S C5S 1.393(15) . ?
C5S C6S 1.430(14) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C6S C7S 1.403(15) . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?
C7S C8S 1.375(18) . ?
C7S H7SA 0.9700 . ?
C7S H7SB 0.9700 . ?
C8S H8SA 0.9700 . ?
C8S H8SB 0.9700 . ?
O3S C12S 1.348(17) . ?
O3S C9S 1.474(14) . ?
C9S C10S 1.297(11) . ?
C9S H9SA 0.9700 . ?
C9S H9SB 0.9700 . ?
C10S C11S 1.331(11) . ?
C10S H10B 0.9700 . ?
C10S H10C 0.9700 . ?
C11S C12S 1.302(16) . ?
C11S H11B 0.9700 . ?
C11S H11C 0.9700 . ?
C12S H12A 0.9700 . ?
C12S H12B 0.9700 . ?
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
N3 Mn1 N1 C7 25.35(19) . . . . ?
N4 Mn1 N1 C7 145.2(2) . . . . ?
N2 Mn1 N1 C7 -95.0(2) . . . . ?
O1 Mn1 N1 C7 -154.2(8) . . . . ?
N3 Mn1 N1 C13 -95.1(2) . . . . ?
N4 Mn1 N1 C13 24.7(2) . . . . ?
N2 Mn1 N1 C13 144.5(2) . . . . ?
O1 Mn1 N1 C13 85.3(9) . . . . ?
N3 Mn1 N1 C1 145.6(2) . . . . ?
N4 Mn1 N1 C1 -94.6(2) . . . . ?
N2 Mn1 N1 C1 25.18(18) . . . . ?
O1 Mn1 N1 C1 -33.9(9) . . . . ?
N3 Mn1 N2 C6 -94.2(2) . . . . ?
N4 Mn1 N2 C6 42.6(3) . . . . ?
O1 Mn1 N2 C6 148.3(2) . . . . ?
N1 Mn1 N2 C6 -26.0(2) . . . . ?
N3 Mn1 N2 C19 116.1(3) . . . . ?
N4 Mn1 N2 C19 -107.1(3) . . . . ?
O1 Mn1 N2 C19 -1.4(3) . . . . ?
N1 Mn1 N2 C19 -175.7(3) . . . . ?
N4 Mn1 N3 C12 -94.4(2) . . . . ?
N2 Mn1 N3 C12 42.3(3) . . . . ?
O1 Mn1 N3 C12 154.3(2) . . . . ?
N1 Mn1 N3 C12 -25.6(2) . . . . ?
N4 Mn1 N3 C29 109.8(3) . . . . ?
N2 Mn1 N3 C29 -113.5(3) . . . . ?
O1 Mn1 N3 C29 -1.5(3) . . . . ?
N1 Mn1 N3 C29 178.6(3) . . . . ?
N3 Mn1 N4 C18 46.3(3) . . . . ?
N2 Mn1 N4 C18 -90.5(3) . . . . ?
O1 Mn1 N4 C18 163.4(2) . . . . ?
N1 Mn1 N4 C18 -22.4(2) . . . . ?
N3 Mn1 N4 C39 -121.9(3) . . . . ?
N2 Mn1 N4 C39 101.2(3) . . . . ?
O1 Mn1 N4 C39 -4.9(3) . . . . ?
N1 Mn1 N4 C39 169.4(3) . . . . ?
N3 Mn1 O1 C52 -6.7(4) . . . . ?
N4 Mn1 O1 C52 -127.6(4) . . . . ?
N2 Mn1 O1 C52 114.9(4) . . . . ?
N1 Mn1 O1 C52 172.8(8) . . . . ?
N3 Mn1 O1 C49 180.0(3) . . . . ?
N4 Mn1 O1 C49 59.0(3) . . . . ?
N2 Mn1 O1 C49 -58.5(3) . . . . ?
N1 Mn1 O1 C49 -0.5(10) . . . . ?
C7 N1 C1 C2 -88.0(4) . . . . ?
C13 N1 C1 C2 46.2(4) . . . . ?
Mn1 N1 C1 C2 158.7(3) . . . . ?
C7 N1 C1 C6 90.7(4) . . . . ?
C13 N1 C1 C6 -135.2(3) . . . . ?
Mn1 N1 C1 C6 -22.6(3) . . . . ?
C6 C1 C2 C3 -2.0(5) . . . . ?
N1 C1 C2 C3 176.6(3) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C19 N2 C6 C5 -12.4(5) . . . . ?
Mn1 N2 C6 C5 -161.0(3) . . . . ?
C19 N2 C6 C1 170.9(3) . . . . ?
Mn1 N2 C6 C1 22.3(4) . . . . ?
C4 C5 C6 N2 179.8(4) . . . . ?
C4 C5 C6 C1 -3.4(5) . . . . ?
C2 C1 C6 N2 -178.7(3) . . . . ?
N1 C1 C6 N2 2.6(5) . . . . ?
C2 C1 C6 C5 4.2(5) . . . . ?
N1 C1 C6 C5 -174.4(3) . . . . ?
C13 N1 C7 C8 -90.2(4) . . . . ?
C1 N1 C7 C8 43.3(4) . . . . ?
Mn1 N1 C7 C8 157.1(3) . . . . ?
C13 N1 C7 C12 89.3(3) . . . . ?
C1 N1 C7 C12 -137.2(3) . . . . ?
Mn1 N1 C7 C12 -23.3(3) . . . . ?
C12 C7 C8 C9 -2.7(5) . . . . ?
N1 C7 C8 C9 176.8(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C29 N3 C12 C11 -3.4(5) . . . . ?
Mn1 N3 C12 C11 -159.7(3) . . . . ?
C29 N3 C12 C7 177.5(3) . . . . ?
Mn1 N3 C12 C7 21.2(4) . . . . ?
C10 C11 C12 N3 177.4(3) . . . . ?
C10 C11 C12 C7 -3.5(5) . . . . ?
C8 C7 C12 N3 -176.3(3) . . . . ?
N1 C7 C12 N3 4.2(4) . . . . ?
C8 C7 C12 C11 4.5(5) . . . . ?
N1 C7 C12 C11 -175.0(3) . . . . ?
C7 N1 C13 C14 43.3(4) . . . . ?
C1 N1 C13 C14 -90.5(4) . . . . ?
Mn1 N1 C13 C14 156.2(3) . . . . ?
C7 N1 C13 C18 -138.5(3) . . . . ?
C1 N1 C13 C18 87.7(4) . . . . ?
Mn1 N1 C13 C18 -25.7(3) . . . . ?
C18 C13 C14 C15 -4.0(5) . . . . ?
N1 C13 C14 C15 174.1(3) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 C17 4.1(6) . . . . ?
C15 C16 C17 C18 -1.6(6) . . . . ?
C39 N4 C18 C13 -176.0(3) . . . . ?
Mn1 N4 C18 C13 15.3(4) . . . . ?
C39 N4 C18 C17 5.9(5) . . . . ?
Mn1 N4 C18 C17 -162.8(3) . . . . ?
C14 C13 C18 N4 -172.1(3) . . . . ?
N1 C13 C18 N4 9.8(4) . . . . ?
C14 C13 C18 C17 6.2(5) . . . . ?
N1 C13 C18 C17 -172.0(3) . . . . ?
C16 C17 C18 N4 174.6(4) . . . . ?
C16 C17 C18 C13 -3.5(5) . . . . ?
C6 N2 C19 C20 -44.6(5) . . . . ?
Mn1 N2 C19 C20 102.8(4) . . . . ?
C6 N2 C19 C24 142.5(4) . . . . ?
Mn1 N2 C19 C24 -70.1(4) . . . . ?
N2 C19 C20 C21 -173.0(4) . . . . ?
C24 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C20 C21 C22 C25 179.0(4) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C25 C22 C23 C24 -178.7(4) . . . . ?
C22 C23 C24 C19 -0.6(7) . . . . ?
C20 C19 C24 C23 0.2(6) . . . . ?
N2 C19 C24 C23 173.8(4) . . . . ?
C23 C22 C25 C26 115.9(8) . . . . ?
C21 C22 C25 C26 -63.3(8) . . . . ?
C23 C22 C25 C28 -118.7(7) . . . . ?
C21 C22 C25 C28 62.0(7) . . . . ?
C23 C22 C25 C27 -3.6(7) . . . . ?
C21 C22 C25 C27 177.1(5) . . . . ?
C12 N3 C29 C34 120.0(4) . . . . ?
Mn1 N3 C29 C34 -85.5(4) . . . . ?
C12 N3 C29 C30 -64.4(5) . . . . ?
Mn1 N3 C29 C30 90.1(4) . . . . ?
C34 C29 C30 C31 0.3(5) . . . . ?
N3 C29 C30 C31 -175.4(3) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C30 C31 C32 C35 179.3(4) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C35 C32 C33 C34 -179.0(4) . . . . ?
C32 C33 C34 C29 0.2(6) . . . . ?
C30 C29 C34 C33 -0.1(5) . . . . ?
N3 C29 C34 C33 175.8(3) . . . . ?
C33 C32 C35 C38 -11.0(6) . . . . ?
C31 C32 C35 C38 170.6(4) . . . . ?
C33 C32 C35 C36 -133.9(4) . . . . ?
C31 C32 C35 C36 47.7(5) . . . . ?
C33 C32 C35 C37 109.0(5) . . . . ?
C31 C32 C35 C37 -69.4(5) . . . . ?
C18 N4 C39 C44 79.6(5) . . . . ?
Mn1 N4 C39 C44 -112.8(4) . . . . ?
C18 N4 C39 C40 -107.0(4) . . . . ?
Mn1 N4 C39 C40 60.6(5) . . . . ?
C44 C39 C40 C41 7.5(6) . . . . ?
N4 C39 C40 C41 -166.4(4) . . . . ?
C39 C40 C41 C42 -1.3(6) . . . . ?
C40 C41 C42 C43 -5.0(6) . . . . ?
C40 C41 C42 C45 171.3(4) . . . . ?
C41 C42 C43 C44 5.0(7) . . . . ?
C45 C42 C43 C44 -171.3(5) . . . . ?
C40 C39 C44 C43 -7.4(7) . . . . ?
N4 C39 C44 C43 166.3(4) . . . . ?
C42 C43 C44 C39 1.2(8) . . . . ?
C41 C42 C45 C48 122.8(6) . . . . ?
C43 C42 C45 C48 -61.1(7) . . . . ?
C41 C42 C45 C46 -115.1(6) . . . . ?
C43 C42 C45 C46 60.9(7) . . . . ?
C41 C42 C45 C47 0.8(7) . . . . ?
C43 C42 C45 C47 176.8(5) . . . . ?
C52 O1 C49 C50 17.5(5) . . . . ?
Mn1 O1 C49 C50 -168.1(4) . . . . ?
O1 C49 C50 C51 -27.6(7) . . . . ?
C49 C50 C51 C52 26.5(8) . . . . ?
C49 O1 C52 C51 -1.7(6) . . . . ?
Mn1 O1 C52 C51 -175.8(4) . . . . ?
C50 C51 C52 O1 -15.7(7) . . . . ?
C65 P1 C53 C54 -24.4(4) . . . . ?
C59 P1 C53 C54 -144.2(3) . . . . ?
C71 P1 C53 C54 96.5(3) . . . . ?
C65 P1 C53 C58 160.8(3) . . . . ?
C59 P1 C53 C58 41.1(3) . . . . ?
C71 P1 C53 C58 -78.3(3) . . . . ?
C58 C53 C54 C55 0.5(6) . . . . ?
P1 C53 C54 C55 -174.3(4) . . . . ?
C53 C54 C55 C56 -0.5(8) . . . . ?
C54 C55 C56 C57 0.1(8) . . . . ?
C55 C56 C57 C58 0.2(8) . . . . ?
C56 C57 C58 C53 -0.2(7) . . . . ?
C54 C53 C58 C57 -0.2(6) . . . . ?
P1 C53 C58 C57 174.7(3) . . . . ?
C65 P1 C59 C64 92.2(3) . . . . ?
C53 P1 C59 C64 -146.7(3) . . . . ?
C71 P1 C59 C64 -27.7(3) . . . . ?
C65 P1 C59 C60 -81.6(3) . . . . ?
C53 P1 C59 C60 39.5(3) . . . . ?
C71 P1 C59 C60 158.5(3) . . . . ?
C64 C59 C60 C61 -0.3(5) . . . . ?
P1 C59 C60 C61 173.5(3) . . . . ?
C59 C60 C61 C62 -1.0(5) . . . . ?
C60 C61 C62 C63 1.4(6) . . . . ?
C61 C62 C63 C64 -0.5(6) . . . . ?
C60 C59 C64 C63 1.1(5) . . . . ?
P1 C59 C64 C63 -172.7(3) . . . . ?
C62 C63 C64 C59 -0.7(6) . . . . ?
C53 P1 C65 C66 -100.4(3) . . . . ?
C59 P1 C65 C66 20.1(3) . . . . ?
C71 P1 C65 C66 139.5(3) . . . . ?
C53 P1 C65 C70 77.6(3) . . . . ?
C59 P1 C65 C70 -162.0(3) . . . . ?
C71 P1 C65 C70 -42.6(3) . . . . ?
C70 C65 C66 C67 -0.4(6) . . . . ?
P1 C65 C66 C67 177.6(3) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C66 C67 C68 C69 -0.1(6) . . . . ?
C67 C68 C69 C70 0.0(6) . . . . ?
C68 C69 C70 C65 -0.1(6) . . . . ?
C66 C65 C70 C69 0.2(6) . . . . ?
P1 C65 C70 C69 -177.7(3) . . . . ?
C65 P1 C71 C72 147.7(3) . . . . ?
C53 P1 C71 C72 26.3(3) . . . . ?
C59 P1 C71 C72 -93.4(3) . . . . ?
C65 P1 C71 C76 -37.8(3) . . . . ?
C53 P1 C71 C76 -159.2(3) . . . . ?
C59 P1 C71 C76 81.1(3) . . . . ?
C76 C71 C72 C73 0.9(5) . . . . ?
P1 C71 C72 C73 175.4(3) . . . . ?
C71 C72 C73 C74 -0.5(6) . . . . ?
C72 C73 C74 C75 -0.1(6) . . . . ?
C73 C74 C75 C76 0.4(6) . . . . ?
C74 C75 C76 C71 0.0(6) . . . . ?
C72 C71 C76 C75 -0.6(6) . . . . ?
P1 C71 C76 C75 -175.2(3) . . . . ?
C4S O1S C1S C2S -11.3(11) . . . . ?
O1S C1S C2S C3S 10.1(11) . . . . ?
C1S C2S C3S C4S -5.3(12) . . . . ?
C1S O1S C4S C3S 8.0(13) . . . . ?
C2S C3S C4S O1S -1.3(13) . . . . ?
C8S O2S C5S C6S -37(3) . . . . ?
O2S C5S C6S C7S 10(2) . . . . ?
C5S C6S C7S C8S 19(3) . . . . ?
C5S O2S C8S C7S 50(3) . . . . ?
C6S C7S C8S O2S -42(3) . . . . ?
C12S O3S C9S C10S -17(2) . . . . ?
O3S C9S C10S C11S 11(2) . . . . ?
C9S C10S C11S C12S -1(2) . . . . ?
C10S C11S C12S O3S -11(3) . . . . ?
C9S O3S C12S C11S 16(3) . . . . ?
