# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SC-7
_database_code_depnum_ccdc_archive 'CCDC 1570976'
loop_
_audit_author_name
_audit_author_address
'Hua Wu'
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H35 Mn N8 O8'
_chemical_formula_weight         822.71

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4668(6)
_cell_length_b                   15.9308(8)
_cell_length_c                   23.1526(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.831(2)
_cell_angle_gamma                90
_cell_volume                     3824.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8732
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.411
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62040
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.556
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8732
_reflns_number_gt                7763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  SHELXL-2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+1.7785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8732
_refine_ls_number_parameters     532
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.82740(2) 0.15733(2) 0.22283(2) 0.03094(8) Uani 1 1 d . . . . .
C1 C 0.12143(15) -0.36272(10) 0.56740(7) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.11702(18) -0.29077(10) 0.60074(8) 0.0411(4) Uani 1 1 d . . . . .
H2 H 0.088233 -0.293890 0.636949 0.049 Uiso 1 1 calc R U . . .
C3 C 0.15505(18) -0.21472(10) 0.58055(7) 0.0398(4) Uani 1 1 d . . . . .
H3 H 0.152245 -0.166714 0.603199 0.048 Uiso 1 1 calc R U . . .
C4 C 0.19780(14) -0.20955(9) 0.52611(7) 0.0295(3) Uani 1 1 d . . . . .
C5 C 0.20316(15) -0.28156(9) 0.49254(7) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.232617 -0.278504 0.456477 0.038 Uiso 1 1 calc R U . . .
C6 C 0.16435(16) -0.35801(9) 0.51311(7) 0.0351(3) Uani 1 1 d . . . . .
H6 H 0.167016 -0.406171 0.490603 0.042 Uiso 1 1 calc R U . . .
C7 C 0.07790(19) 0.07294(10) 0.58147(8) 0.0419(4) Uani 1 1 d . . . . .
H7 H 0.057911 0.018077 0.590648 0.050 Uiso 1 1 calc R U . . .
C8 C 0.02701(18) 0.13865(10) 0.60948(8) 0.0416(4) Uani 1 1 d . . . . .
H8 H -0.027110 0.127786 0.637292 0.050 Uiso 1 1 calc R U . . .
C9 C 0.05582(15) 0.22096(9) 0.59656(6) 0.0303(3) Uani 1 1 d . . . . .
C10 C 0.13452(17) 0.23577(10) 0.55417(7) 0.0375(3) Uani 1 1 d . . . . .
H10 H 0.153025 0.290727 0.544584 0.045 Uiso 1 1 calc R U . . .
C11 C 0.18612(17) 0.16983(10) 0.52581(7) 0.0367(3) Uani 1 1 d . . . . .
H11 H 0.239047 0.180733 0.497516 0.044 Uiso 1 1 calc R U . . .
C12 C 0.15879(14) 0.08752(9) 0.53964(6) 0.0295(3) Uani 1 1 d . . . . .
C13 C 0.48569(17) -0.09795(10) 0.38203(7) 0.0385(4) Uani 1 1 d . . . . .
H13 H 0.456882 -0.151884 0.388600 0.046 Uiso 1 1 calc R U . . .
C14 C 0.43974(14) -0.02998(9) 0.41085(6) 0.0300(3) Uani 1 1 d . . . . .
C15 C 0.48564(15) 0.05033(10) 0.40130(7) 0.0334(3) Uani 1 1 d . . . . .
H15 H 0.456780 0.095996 0.420946 0.040 Uiso 1 1 calc R U . . .
C16 C 0.57382(16) 0.06228(10) 0.36276(7) 0.0342(3) Uani 1 1 d . . . . .
H16 H 0.603384 0.116109 0.356436 0.041 Uiso 1 1 calc R U . . .
C17 C 0.61884(15) -0.00532(10) 0.33332(6) 0.0322(3) Uani 1 1 d . . . . .
C18 C 0.57436(17) -0.08532(10) 0.34353(7) 0.0396(4) Uani 1 1 d . . . . .
H18 H 0.604422 -0.131009 0.324308 0.048 Uiso 1 1 calc R U . . .
C19 C 1.05713(17) 0.12817(11) 0.32931(7) 0.0412(4) Uani 1 1 d . . . . .
H19 H 1.010905 0.083989 0.342606 0.049 Uiso 1 1 calc R U . . .
C20 C 1.17447(18) 0.15419(11) 0.35463(8) 0.0437(4) Uani 1 1 d . . . . .
H20 H 1.222803 0.132076 0.387827 0.052 Uiso 1 1 calc R U . . .
C21 C 1.10935(17) 0.23071(12) 0.27801(7) 0.0407(4) Uani 1 1 d . . . . .
H21 H 1.107705 0.271715 0.249327 0.049 Uiso 1 1 calc R U . . .
C22 C 1.4167(2) 0.34024(15) 0.64107(11) 0.0625(6) Uani 1 1 d . . . . .
H22 H 1.330729 0.324071 0.638572 0.075 Uiso 1 1 calc R U . . .
C23 C 1.5156(2) 0.31388(15) 0.68085(10) 0.0568(5) Uani 1 1 d . . . . .
H23 H 1.508289 0.275867 0.710707 0.068 Uiso 1 1 calc R U . . .
C24 C 1.59468(18) 0.40015(13) 0.62509(8) 0.0471(4) Uani 1 1 d . . . . .
H24 H 1.652113 0.434083 0.608458 0.056 Uiso 1 1 calc R U . . .
C25 C 1.34646(16) 0.30977(11) 0.39051(8) 0.0396(4) Uani 1 1 d . . . . .
C26 C 1.25517(19) 0.36558(13) 0.40567(9) 0.0493(4) Uani 1 1 d . . . . .
H26 H 1.181681 0.376585 0.379396 0.059 Uiso 1 1 calc R U . . .
C27 C 1.27176(19) 0.40516(12) 0.45934(8) 0.0479(4) Uani 1 1 d . . . . .
H27 H 1.209387 0.442448 0.468726 0.057 Uiso 1 1 calc R U . . .
C28 C 1.38010(17) 0.38988(11) 0.49915(8) 0.0427(4) Uani 1 1 d . . . . .
C29 C 1.4687(2) 0.33194(14) 0.48516(10) 0.0577(5) Uani 1 1 d . . . . .
H29 H 1.539960 0.318950 0.512242 0.069 Uiso 1 1 calc R U . . .
C30 C 1.45282(19) 0.29268(14) 0.43106(9) 0.0530(5) Uani 1 1 d . . . . .
H30 H 1.514391 0.254525 0.422043 0.064 Uiso 1 1 calc R U . . .
C31 C 0.08088(15) -0.44240(10) 0.59319(8) 0.0367(3) Uani 1 1 d . . . . .
C32 C 0.00007(17) 0.29209(9) 0.62824(6) 0.0341(3) Uani 1 1 d . . . . .
C33 C 0.34477(14) -0.04177(9) 0.45226(6) 0.0290(3) Uani 1 1 d . . . . .
C34 C 0.23363(14) -0.12582(9) 0.50552(6) 0.0286(3) Uani 1 1 d . . . . .
C35 C 0.21448(14) 0.01494(9) 0.51222(6) 0.0286(3) Uani 1 1 d . . . . .
C36 C 1.32772(17) 0.26859(13) 0.33109(8) 0.0460(4) Uani 1 1 d . . . . .
H36A H 1.325848 0.311483 0.301248 0.055 Uiso 1 1 calc R U . . .
H36B H 1.400167 0.231805 0.327690 0.055 Uiso 1 1 calc R U . . .
C37 C 1.3992(2) 0.43980(13) 0.55566(9) 0.0570(5) Uani 1 1 d . . . . .
H37A H 1.446343 0.490699 0.549407 0.068 Uiso 1 1 calc R U . . .
H37B H 1.315339 0.456278 0.565137 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6139(3) 0.40254(17) 0.30430(11) 0.0698(6) Uani 1 1 d . . . . .
H39A H 0.581605 0.456443 0.313898 0.105 Uiso 1 1 calc R U . . .
H39B H 0.543956 0.368590 0.286158 0.105 Uiso 1 1 calc R U . . .
H39C H 0.653772 0.375470 0.339219 0.105 Uiso 1 1 calc R U . . .
C40 C 0.7384(4) 0.49824(16) 0.24802(16) 0.0939(10) Uani 1 1 d . . . . .
H40A H 0.686900 0.537429 0.266289 0.141 Uiso 1 1 calc R U . . .
H40B H 0.828106 0.509369 0.260409 0.141 Uiso 1 1 calc R U . . .
H40C H 0.720305 0.504026 0.206438 0.141 Uiso 1 1 calc R U . . .
C040 C 0.71434(16) 0.00950(10) 0.29072(7) 0.0353(3) Uani 1 1 d . . . . .
C41 C 0.7664(2) 0.34796(13) 0.24499(9) 0.0513(5) Uani 1 1 d D . . . .
N1 N 0.31648(13) -0.12044(8) 0.46665(6) 0.0317(3) Uani 1 1 d . . . . .
N2 N 0.18072(13) -0.06083(8) 0.52974(6) 0.0322(3) Uani 1 1 d . . . . .
N3 N 0.29525(13) 0.02793(8) 0.47301(6) 0.0315(3) Uani 1 1 d . . . . .
N4 N 1.01594(14) 0.17629(9) 0.28116(6) 0.0390(3) Uani 1 1 d . . . . .
N5 N 1.20767(14) 0.21982(9) 0.32139(6) 0.0384(3) Uani 1 1 d . . . . .
N6 N 1.46820(15) 0.39513(10) 0.60545(7) 0.0467(4) Uani 1 1 d . . . . .
N7 N 1.62800(15) 0.35153(10) 0.67055(7) 0.0438(3) Uani 1 1 d . . . . .
N10 N 0.70805(18) 0.41329(10) 0.26456(8) 0.0540(4) Uani 1 1 d . . . . .
O1 O 0.04540(18) 0.36373(8) 0.62376(7) 0.0633(4) Uani 1 1 d . . . . .
O2 O -0.08641(12) 0.27307(7) 0.65847(5) 0.0395(3) Uani 1 1 d . . . . .
O3 O 0.04345(16) -0.44316(8) 0.64041(7) 0.0588(4) Uani 1 1 d . . . . .
O4 O 0.09161(16) -0.51036(8) 0.56238(6) 0.0551(4) Uani 1 1 d . . . . .
O5 O 0.73881(16) -0.05027(8) 0.25907(7) 0.0590(4) Uani 1 1 d . . . . .
O6 O 0.76070(12) 0.08244(8) 0.29071(5) 0.0404(3) Uani 1 1 d . . . . .
O1W O 0.86007(16) 0.03667(8) 0.18453(7) 0.0571(4) Uani 1 1 d D . . . .
O7 O 0.74714(14) 0.27460(8) 0.25726(6) 0.0512(3) Uani 1 1 d . . . . .
H1WB H 0.9298(19) 0.0203(17) 0.1737(11) 0.077 Uiso 1 1 d D U . . .
H1WA H 0.841(2) -0.0032(14) 0.2075(10) 0.077 Uiso 1 1 d D U . . .
H41A H 0.834(2) 0.3624(17) 0.2190(10) 0.077 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.1517(11) 4_665 ?
Mn1 O6 2.1632(11) . ?
Mn1 O1W 2.1634(14) . ?
Mn1 O7 2.2392(13) . ?
Mn1 N4 2.2547(14) . ?
Mn1 N7 2.2699(15) 4_465 ?
C1 C2 1.386(2) . ?
C1 C6 1.393(2) . ?
C1 C31 1.489(2) . ?
C2 C3 1.377(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(2) . ?
C4 C34 1.4819(19) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.376(2) . ?
C7 C12 1.390(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(2) . ?
C9 C32 1.510(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(2) . ?
C11 H11 0.9300 . ?
C12 C35 1.477(2) . ?
C13 C18 1.386(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(2) . ?
C14 C33 1.4840(19) . ?
C15 C16 1.382(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(2) . ?
C17 C040 1.516(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.352(3) . ?
C19 N4 1.373(2) . ?
C19 H19 0.9300 . ?
C20 N5 1.371(2) . ?
C20 H20 0.9300 . ?
C21 N4 1.316(2) . ?
C21 N5 1.348(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(3) . ?
C22 N6 1.363(3) . ?
C22 H22 0.9300 . ?
C23 N7 1.370(3) . ?
C23 H23 0.9300 . ?
C24 N7 1.315(2) . ?
C24 N6 1.342(2) . ?
C24 H24 0.9300 . ?
C25 C30 1.382(2) . ?
C25 C26 1.385(3) . ?
C25 C36 1.513(2) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(3) . ?
C28 C37 1.521(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O3 1.211(2) . ?
C31 O4 1.310(2) . ?
C32 O1 1.246(2) . ?
C32 O2 1.255(2) . ?
C33 N1 1.3403(19) . ?
C33 N3 1.3416(19) . ?
C34 N2 1.3333(19) . ?
C34 N1 1.3349(19) . ?
C35 N2 1.3361(19) . ?
C35 N3 1.3384(19) . ?
C36 N5 1.468(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 N6 1.459(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C39 N10 1.447(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N10 1.453(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C040 O5 1.249(2) . ?
C040 O6 1.259(2) . ?
C41 O7 1.226(2) . ?
C41 N10 1.318(3) . ?
C41 H41A 1.014(17) . ?
O1W H1WB 0.846(16) . ?
O1W H1WA 0.866(16) . ?

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
O2 Mn1 O6 174.02(5) 4_665 . ?
O2 Mn1 O1W 93.98(5) 4_665 . ?
O6 Mn1 O1W 83.83(5) . . ?
O2 Mn1 O7 91.70(5) 4_665 . ?
O6 Mn1 O7 91.58(5) . . ?
O1W Mn1 O7 167.19(6) . . ?
O2 Mn1 N4 86.01(5) 4_665 . ?
O6 Mn1 N4 88.94(5) . . ?
O1W Mn1 N4 100.97(6) . . ?
O7 Mn1 N4 90.87(5) . . ?
O2 Mn1 N7 96.00(5) 4_665 4_465 ?
O6 Mn1 N7 89.36(5) . 4_465 ?
O1W Mn1 N7 84.92(6) . 4_465 ?
O7 Mn1 N7 83.08(6) . 4_465 ?
N4 Mn1 N7 173.66(6) . 4_465 ?
C2 C1 C6 119.82(14) . . ?
C2 C1 C31 116.66(14) . . ?
C6 C1 C31 123.52(15) . . ?
C3 C2 C1 120.36(15) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.09(15) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.87(14) . . ?
C5 C4 C34 122.10(13) . . ?
C3 C4 C34 118.01(13) . . ?
C6 C5 C4 119.73(14) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.13(14) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 120.85(14) . . ?
C8 C7 H7 119.6 . . ?
C12 C7 H7 119.6 . . ?
C7 C8 C9 120.53(15) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.79(14) . . ?
C10 C9 C32 121.54(13) . . ?
C8 C9 C32 119.67(14) . . ?
C9 C10 C11 120.94(14) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 120.02(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 118.85(14) . . ?
C11 C12 C35 122.31(13) . . ?
C7 C12 C35 118.83(13) . . ?
C18 C13 C14 120.06(14) . . ?
C18 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.25(14) . . ?
C13 C14 C33 121.13(13) . . ?
C15 C14 C33 119.61(13) . . ?
C16 C15 C14 120.24(14) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.70(14) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.93(14) . . ?
C18 C17 C040 121.34(14) . . ?
C16 C17 C040 119.73(14) . . ?
C13 C18 C17 120.80(15) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 N4 110.31(16) . . ?
C20 C19 H19 124.8 . . ?
N4 C19 H19 124.8 . . ?
C19 C20 N5 105.98(15) . . ?
C19 C20 H20 127.0 . . ?
N5 C20 H20 127.0 . . ?
N4 C21 N5 111.80(15) . . ?
N4 C21 H21 124.1 . . ?
N5 C21 H21 124.1 . . ?
C23 C22 N6 106.34(19) . . ?
C23 C22 H22 126.8 . . ?
N6 C22 H22 126.8 . . ?
C22 C23 N7 109.92(19) . . ?
C22 C23 H23 125.0 . . ?
N7 C23 H23 125.0 . . ?
N7 C24 N6 112.19(18) . . ?
N7 C24 H24 123.9 . . ?
N6 C24 H24 123.9 . . ?
C30 C25 C26 118.30(17) . . ?
C30 C25 C36 121.66(17) . . ?
C26 C25 C36 120.03(16) . . ?
C27 C26 C25 120.92(16) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.67(18) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 118.59(17) . . ?
C29 C28 C37 122.59(16) . . ?
C27 C28 C37 118.79(17) . . ?
C28 C29 C30 120.78(17) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.66(18) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O3 C31 O4 123.08(15) . . ?
O3 C31 C1 121.04(15) . . ?
O4 C31 C1 115.86(14) . . ?
O1 C32 O2 125.43(15) . . ?
O1 C32 C9 118.06(15) . . ?
O2 C32 C9 116.48(13) . . ?
N1 C33 N3 125.15(13) . . ?
N1 C33 C14 117.97(13) . . ?
N3 C33 C14 116.87(13) . . ?
N2 C34 N1 125.37(13) . . ?
N2 C34 C4 115.21(13) . . ?
N1 C34 C4 119.39(13) . . ?
N2 C35 N3 124.28(13) . . ?
N2 C35 C12 116.15(12) . . ?
N3 C35 C12 119.56(13) . . ?
N5 C36 C25 111.76(15) . . ?
N5 C36 H36A 109.3 . . ?
C25 C36 H36A 109.3 . . ?
N5 C36 H36B 109.3 . . ?
C25 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
N6 C37 C28 114.69(16) . . ?
N6 C37 H37A 108.6 . . ?
C28 C37 H37A 108.6 . . ?
N6 C37 H37B 108.6 . . ?
C28 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
N10 C39 H39A 109.5 . . ?
N10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 H40A 109.5 . . ?
N10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C040 O6 126.40(15) . . ?
O5 C040 C17 117.99(14) . . ?
O6 C040 C17 115.61(14) . . ?
O7 C41 N10 125.1(2) . . ?
O7 C41 H41A 120.2(16) . . ?
N10 C41 H41A 114.7(16) . . ?
C34 N1 C33 114.42(13) . . ?
C34 N2 C35 115.58(12) . . ?
C35 N3 C33 115.18(13) . . ?
C21 N4 C19 105.03(14) . . ?
C21 N4 Mn1 130.63(12) . . ?
C19 N4 Mn1 124.33(12) . . ?
C21 N5 C20 106.88(14) . . ?
C21 N5 C36 126.62(15) . . ?
C20 N5 C36 126.50(15) . . ?
C24 N6 C22 106.66(16) . . ?
C24 N6 C37 126.68(19) . . ?
C22 N6 C37 126.66(18) . . ?
C24 N7 C23 104.88(16) . . ?
C24 N7 Mn1 125.99(13) . 4_666 ?
C23 N7 Mn1 128.97(13) . 4_666 ?
C41 N10 C39 120.86(19) . . ?
C41 N10 C40 121.1(2) . . ?
C39 N10 C40 118.0(2) . . ?
C32 O2 Mn1 131.64(10) . 4_466 ?
C040 O6 Mn1 132.19(10) . . ?
Mn1 O1W H1WB 126.0(19) . . ?
Mn1 O1W H1WA 109.8(18) . . ?
H1WB O1W H1WA 103.4(19) . . ?
C41 O7 Mn1 129.14(14) . . ?

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
C6 C1 C2 C3 -0.1(3) . . . . ?
C31 C1 C2 C3 178.86(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C2 C3 C4 C34 178.06(16) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C34 C4 C5 C6 -177.83(14) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C31 C1 C6 C5 -178.62(15) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C7 C8 C9 C32 -179.38(17) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C32 C9 C10 C11 179.36(16) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
C10 C11 C12 C35 -177.96(15) . . . . ?
C8 C7 C12 C11 -1.0(3) . . . . ?
C8 C7 C12 C35 177.97(17) . . . . ?
C18 C13 C14 C15 -1.1(3) . . . . ?
C18 C13 C14 C33 179.98(16) . . . . ?
C13 C14 C15 C16 1.3(2) . . . . ?
C33 C14 C15 C16 -179.83(14) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C15 C16 C17 C040 179.27(15) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C040 C17 C18 C13 -179.14(16) . . . . ?
N4 C19 C20 N5 -0.3(2) . . . . ?
N6 C22 C23 N7 0.0(3) . . . . ?
C30 C25 C26 C27 1.9(3) . . . . ?
C36 C25 C26 C27 -178.69(18) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C29 -2.5(3) . . . . ?
C26 C27 C28 C37 175.3(2) . . . . ?
C27 C28 C29 C30 3.1(3) . . . . ?
C37 C28 C29 C30 -174.7(2) . . . . ?
C26 C25 C30 C29 -1.3(3) . . . . ?
C36 C25 C30 C29 179.3(2) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C2 C1 C31 O3 1.6(3) . . . . ?
C6 C1 C31 O3 -179.51(17) . . . . ?
C2 C1 C31 O4 -176.78(16) . . . . ?
C6 C1 C31 O4 2.1(2) . . . . ?
C10 C9 C32 O1 -13.5(2) . . . . ?
C8 C9 C32 O1 167.14(18) . . . . ?
C10 C9 C32 O2 168.46(16) . . . . ?
C8 C9 C32 O2 -10.9(2) . . . . ?
C13 C14 C33 N1 8.1(2) . . . . ?
C15 C14 C33 N1 -170.78(14) . . . . ?
C13 C14 C33 N3 -172.81(15) . . . . ?
C15 C14 C33 N3 8.3(2) . . . . ?
C5 C4 C34 N2 155.91(15) . . . . ?
C3 C4 C34 N2 -22.8(2) . . . . ?
C5 C4 C34 N1 -25.9(2) . . . . ?
C3 C4 C34 N1 155.41(15) . . . . ?
C11 C12 C35 N2 179.65(15) . . . . ?
C7 C12 C35 N2 0.8(2) . . . . ?
C11 C12 C35 N3 0.7(2) . . . . ?
C7 C12 C35 N3 -178.23(15) . . . . ?
C30 C25 C36 N5 120.3(2) . . . . ?
C26 C25 C36 N5 -59.1(2) . . . . ?
C29 C28 C37 N6 -33.0(3) . . . . ?
C27 C28 C37 N6 149.2(2) . . . . ?
C18 C17 C040 O5 9.6(3) . . . . ?
C16 C17 C040 O5 -170.08(17) . . . . ?
C18 C17 C040 O6 -170.96(16) . . . . ?
C16 C17 C040 O6 9.4(2) . . . . ?
N2 C34 N1 C33 -0.3(2) . . . . ?
C4 C34 N1 C33 -178.28(13) . . . . ?
N3 C33 N1 C34 -1.1(2) . . . . ?
C14 C33 N1 C34 177.89(13) . . . . ?
N1 C34 N2 C35 0.7(2) . . . . ?
C4 C34 N2 C35 178.77(13) . . . . ?
N3 C35 N2 C34 0.2(2) . . . . ?
C12 C35 N2 C34 -178.72(13) . . . . ?
N2 C35 N3 C33 -1.4(2) . . . . ?
C12 C35 N3 C33 177.47(13) . . . . ?
N1 C33 N3 C35 1.9(2) . . . . ?
C14 C33 N3 C35 -177.09(13) . . . . ?
N5 C21 N4 C19 0.1(2) . . . . ?
N5 C21 N4 Mn1 -178.79(12) . . . . ?
C20 C19 N4 C21 0.1(2) . . . . ?
C20 C19 N4 Mn1 179.10(12) . . . . ?
N4 C21 N5 C20 -0.3(2) . . . . ?
N4 C21 N5 C36 179.46(16) . . . . ?
C19 C20 N5 C21 0.3(2) . . . . ?
C19 C20 N5 C36 -179.40(17) . . . . ?
C25 C36 N5 C21 121.73(19) . . . . ?
C25 C36 N5 C20 -58.6(2) . . . . ?
N7 C24 N6 C22 0.6(2) . . . . ?
N7 C24 N6 C37 -179.39(17) . . . . ?
C23 C22 N6 C24 -0.4(2) . . . . ?
C23 C22 N6 C37 179.65(19) . . . . ?
C28 C37 N6 C24 96.4(2) . . . . ?
C28 C37 N6 C22 -83.6(3) . . . . ?
N6 C24 N7 C23 -0.6(2) . . . . ?
N6 C24 N7 Mn1 -176.40(12) . . . 4_666 ?
C22 C23 N7 C24 0.4(3) . . . . ?
C22 C23 N7 Mn1 175.98(15) . . . 4_666 ?
O7 C41 N10 C39 0.8(3) . . . . ?
O7 C41 N10 C40 179.3(2) . . . . ?
O1 C32 O2 Mn1 -10.3(3) . . . 4_466 ?
C9 C32 O2 Mn1 167.57(10) . . . 4_466 ?
O5 C040 O6 Mn1 30.0(3) . . . . ?
C17 C040 O6 Mn1 -149.43(12) . . . . ?
N10 C41 O7 Mn1 175.13(15) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.055

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SC-8
_database_code_depnum_ccdc_archive 'CCDC 1570977'
loop_
_audit_author_name
_audit_author_address
'Hua Wu'
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H36 Mn N10 O7'
_chemical_formula_weight         955.84

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.618(8)
_cell_length_b                   15.931(5)
_cell_length_c                   23.064(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.685(6)
_cell_angle_gamma                90
_cell_volume                     9412(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10689
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.344
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41398
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.740
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10689
_reflns_number_gt                5696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  SHELXL-2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+2.1990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10689
_refine_ls_number_parameters     637
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.28870(2) 0.12011(3) 0.68666(2) 0.04587(17) Uani 1 1 d . . . . .
N1 N 0.23005(11) 0.13171(17) 0.75686(13) 0.0576(7) Uani 1 1 d . . . . .
N2 N 0.18990(11) 0.18063(17) 0.83411(13) 0.0547(7) Uani 1 1 d . . . . .
N3 N -0.08333(11) 0.37929(18) 1.06266(13) 0.0574(7) Uani 1 1 d . . . . .
N4 N -0.15672(11) 0.38480(19) 1.11131(14) 0.0623(8) Uani 1 1 d . . . . .
N5 N 0.26601(11) 0.61355(17) 1.13246(14) 0.0609(8) Uani 1 1 d . . . . .
N6 N 0.28668(11) 0.73764(18) 1.16802(14) 0.0627(8) Uani 1 1 d . . . . .
N7 N 0.13299(10) 0.38211(17) 1.02223(13) 0.0561(7) Uani 1 1 d . . . . .
O1 O 0.22514(9) 0.09059(15) 0.62792(11) 0.0601(6) Uani 1 1 d . . . . .
O2 O 0.2320(2) -0.0497(3) 0.6225(2) 0.0661(14) Uani 0.6 1 d . . P . .
O2' O 0.2149(3) -0.0429(6) 0.6429(4) 0.065(3) Uiso 0.4 1 d . . P . .
O3 O -0.07651(11) 0.41617(14) 0.24890(12) 0.0721(8) Uani 1 1 d . . . . .
O4 O -0.15155(9) 0.34807(15) 0.24759(12) 0.0710(7) Uani 1 1 d . . . . .
O5 O -0.1096(3) -0.3902(4) 0.2477(3) 0.073(2) Uani 0.6 1 d . . P . .
O5' O -0.1262(5) -0.3875(8) 0.2650(5) 0.070(4) Uiso 0.4 1 d . . P . .
O6 O -0.05036(13) -0.45132(15) 0.30097(14) 0.0905(10) Uani 1 1 d . . . . .
H6 H -0.058751 -0.491630 0.280813 0.136 Uiso 1 1 calc R U . . .
O1W O 0.29940(11) -0.01442(16) 0.70747(13) 0.0758(9) Uani 1 1 d D . . . .
C1 C 0.07871(12) 0.38377(19) 1.03293(14) 0.0495(8) Uani 1 1 d . . . . .
C2 C 0.04865(14) 0.3148(2) 1.01740(17) 0.0649(10) Uani 1 1 d . . . . .
H2 H 0.064628 0.268197 1.000970 0.078 Uiso 1 1 calc R U . . .
C3 C -0.00439(14) 0.3140(2) 1.02588(17) 0.0652(10) Uani 1 1 d . . . . .
H3 H -0.024087 0.267795 1.014328 0.078 Uiso 1 1 calc R U . . .
C4 C -0.02831(13) 0.3815(2) 1.05141(15) 0.0534(8) Uani 1 1 d . . . . .
C5 C 0.00110(13) 0.4497(2) 1.06712(16) 0.0569(9) Uani 1 1 d . . . . .
H5 H -0.014913 0.495906 1.084030 0.068 Uiso 1 1 calc R U . . .
C6 C 0.05419(13) 0.4508(2) 1.05816(15) 0.0552(9) Uani 1 1 d . . . . .
H6A H 0.073628 0.497478 1.069358 0.066 Uiso 1 1 calc R U . . .
C7 C 0.15003(12) 0.3338(2) 0.97370(15) 0.0493(8) Uani 1 1 d . . . . .
C8 C 0.13333(16) 0.3533(2) 0.91895(17) 0.0696(11) Uani 1 1 d . . . . .
H8 H 0.112859 0.400712 0.912758 0.083 Uiso 1 1 calc R U . . .
C9 C 0.14668(16) 0.3028(2) 0.87246(17) 0.0711(11) Uani 1 1 d . . . . .
H9 H 0.134670 0.315720 0.835319 0.085 Uiso 1 1 calc R U . . .
C10 C 0.17760(12) 0.2337(2) 0.88138(15) 0.0496(8) Uani 1 1 d . . . . .
C11 C 0.19567(15) 0.2159(2) 0.93589(17) 0.0660(10) Uani 1 1 d . . . . .
H11 H 0.217370 0.169826 0.941952 0.079 Uiso 1 1 calc R U . . .
C12 C 0.18186(15) 0.2659(2) 0.98198(17) 0.0661(10) Uani 1 1 d . . . . .
H12 H 0.194300 0.253324 1.019018 0.079 Uiso 1 1 calc R U . . .
C13 C 0.16874(12) 0.43474(19) 1.05137(15) 0.0500(8) Uani 1 1 d . . . . .
C14 C 0.16488(14) 0.4507(2) 1.11005(16) 0.0660(10) Uani 1 1 d . . . . .
H14 H 0.139808 0.422801 1.131585 0.079 Uiso 1 1 calc R U . . .
C15 C 0.19730(15) 0.5069(3) 1.13682(17) 0.0702(11) Uani 1 1 d . . . . .
H15 H 0.194117 0.516922 1.176340 0.084 Uiso 1 1 calc R U . . .
C16 C 0.23460(13) 0.5486(2) 1.10585(17) 0.0576(9) Uani 1 1 d . . . . .
C17 C 0.24226(14) 0.5286(2) 1.04874(17) 0.0644(10) Uani 1 1 d . . . . .
H17 H 0.269427 0.553135 1.028434 0.077 Uiso 1 1 calc R U . . .
C18 C 0.20951(14) 0.4718(2) 1.02157(16) 0.0596(9) Uani 1 1 d . . . . .
H18 H 0.214790 0.458165 0.982875 0.071 Uiso 1 1 calc R U . . .
C19 C 0.16374(17) 0.1113(2) 0.8159(2) 0.0804(13) Uani 1 1 d . . . . .
H19 H 0.133978 0.088713 0.832510 0.097 Uiso 1 1 calc R U . . .
C20 C 0.18868(15) 0.0813(2) 0.76944(19) 0.0706(11) Uani 1 1 d . . . . .
H20 H 0.179173 0.033310 0.748916 0.085 Uiso 1 1 calc R U . . .
C21 C 0.22914(15) 0.1901(2) 0.79696(17) 0.0682(10) Uani 1 1 d . . . . .
H21 H 0.253304 0.233544 0.799313 0.082 Uiso 1 1 calc R U . . .
C22 C -0.10652(13) 0.3997(2) 1.11272(17) 0.0558(9) Uani 1 1 d . . . . .
H22 H -0.088872 0.421851 1.144690 0.067 Uiso 1 1 calc R U . . .
C23 C -0.16642(16) 0.3538(3) 1.0570(2) 0.0834(13) Uani 1 1 d . . . . .
H23 H -0.199130 0.337937 1.042895 0.100 Uiso 1 1 calc R U . . .
C24 C -0.12187(15) 0.3495(3) 1.02670(18) 0.0799(12) Uani 1 1 d . . . . .
H24 H -0.118089 0.330198 0.988931 0.096 Uiso 1 1 calc R U . . .
C25 C 0.24877(14) 0.6886(2) 1.15183(18) 0.0674(11) Uani 1 1 d . . . . .
H25 H 0.213697 0.703433 1.153374 0.081 Uiso 1 1 calc R U . . .
C26 C 0.33117(14) 0.6925(2) 1.15918(19) 0.0717(11) Uani 1 1 d . . . . .
H26 H 0.364816 0.710969 1.167760 0.086 Uiso 1 1 calc R U . . .
C27 C 0.31913(15) 0.6173(2) 1.1363(2) 0.0744(12) Uani 1 1 d . . . . .
H27 H 0.342510 0.575823 1.125131 0.089 Uiso 1 1 calc R U . . .
C28 C 0.16556(11) 0.0185(2) 0.56698(14) 0.0481(8) Uani 1 1 d . . . . .
C29 C 0.14361(13) 0.0909(2) 0.54549(16) 0.0578(9) Uani 1 1 d . . . . .
H29 H 0.155089 0.142539 0.559501 0.069 Uiso 1 1 calc R U . . .
C30 C 0.10497(13) 0.0884(2) 0.50363(16) 0.0594(10) Uani 1 1 d . . . . .
H30 H 0.090758 0.138204 0.489473 0.071 Uiso 1 1 calc R U . . .
C31 C 0.08707(12) 0.01204(18) 0.48242(15) 0.0505(8) Uani 1 1 d . . . . .
C32 C 0.10977(14) -0.0609(2) 0.50369(17) 0.0642(11) Uani 1 1 d . . . . .
H32 H 0.098892 -0.112782 0.489486 0.077 Uiso 1 1 calc R U . . .
C33 C 0.14837(14) -0.0571(2) 0.54577(16) 0.0629(10) Uani 1 1 d . . . . .
H33 H 0.162961 -0.106500 0.559986 0.075 Uiso 1 1 calc R U . . .
C34 C 0.20911(12) 0.0206(2) 0.61273(15) 0.0531(8) Uani 1 1 d . . . . .
C35 C -0.01261(13) 0.07053(19) 0.37734(15) 0.0552(9) Uani 1 1 d . . . . .
N9 N 0.02636(11) 0.07944(16) 0.41582(13) 0.0570(8) Uani 1 1 d . . . . .
C37 C 0.04570(13) 0.00735(18) 0.43674(15) 0.0531(9) Uani 1 1 d . . . . .
N10 N 0.03047(11) -0.06976(16) 0.42020(13) 0.0630(9) Uani 1 1 d . . . . .
C39 C -0.00855(14) -0.07148(19) 0.38109(16) 0.0591(10) Uani 1 1 d . . . . .
N8 N -0.03202(11) -0.00290(16) 0.35936(14) 0.0629(9) Uani 1 1 d . . . . .
C41 C -0.03624(13) 0.14611(19) 0.35094(15) 0.0532(9) Uani 1 1 d . . . . .
C42 C -0.00800(13) 0.21986(19) 0.34443(15) 0.0554(9) Uani 1 1 d . . . . .
H42 H 0.025981 0.223321 0.358858 0.066 Uiso 1 1 calc R U . . .
C43 C -0.03001(13) 0.28753(18) 0.31683(15) 0.0527(9) Uani 1 1 d . . . . .
H43 H -0.010600 0.336351 0.312201 0.063 Uiso 1 1 calc R U . . .
C44 C -0.08082(12) 0.28412(18) 0.29573(14) 0.0459(8) Uani 1 1 d . . . . .
C45 C -0.10958(13) 0.2116(2) 0.30415(17) 0.0631(10) Uani 1 1 d . . . . .
H45 H -0.144292 0.209572 0.291950 0.076 Uiso 1 1 calc R U . . .
C46 C -0.08737(14) 0.1427(2) 0.33033(18) 0.0669(11) Uani 1 1 d . . . . .
H46 H -0.106611 0.093538 0.334268 0.080 Uiso 1 1 calc R U . . .
C47 C -0.02694(15) -0.1536(2) 0.35897(17) 0.0639(11) Uani 1 1 d . . . . .
C48 C 0.00039(16) -0.2260(2) 0.37040(19) 0.0784(14) Uani 1 1 d . . . . .
H48 H 0.030071 -0.223996 0.393964 0.094 Uiso 1 1 calc R U . . .
C49 C -0.01571(18) -0.3020(2) 0.34729(19) 0.0835(14) Uani 1 1 d . . . . .
H49 H 0.003709 -0.350295 0.354473 0.100 Uiso 1 1 calc R U . . .
C50 C -0.06028(15) -0.3063(2) 0.31379(17) 0.0661(11) Uani 1 1 d . . . . .
C51 C -0.08853(18) -0.2338(2) 0.3034(2) 0.0961(17) Uani 1 1 d . . . . .
H51 H -0.118879 -0.236343 0.280888 0.115 Uiso 1 1 calc R U . . .
C52 C -0.07244(17) -0.1581(2) 0.3257(2) 0.0913(16) Uani 1 1 d . . . . .
H52 H -0.091955 -0.109925 0.318559 0.110 Uiso 1 1 calc R U . . .
C53 C -0.10480(14) 0.35563(19) 0.26208(14) 0.0515(9) Uani 1 1 d . . . . .
C54 C -0.07826(17) -0.3866(2) 0.28622(18) 0.0707(12) Uani 1 1 d . . . . .
H1WA H 0.3311(8) -0.028(3) 0.702(2) 0.106 Uiso 1 1 d D U . . .
H1WB H 0.2820(13) -0.044(3) 0.6833(17) 0.106 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O4 2.127(2) 8_556 ?
Mn1 O1 2.158(2) . ?
Mn1 O1W 2.213(3) . ?
Mn1 N1 2.230(3) . ?
Mn1 N4 2.245(3) 8 ?
Mn1 N6 2.307(3) 6_565 ?
N1 C21 1.312(4) . ?
N1 C20 1.364(5) . ?
N2 C21 1.337(5) . ?
N2 C19 1.356(4) . ?
N2 C10 1.418(4) . ?
N3 C22 1.345(5) . ?
N3 C24 1.367(5) . ?
N3 C4 1.437(4) . ?
N4 C22 1.308(4) . ?
N4 C23 1.367(5) . ?
N5 C25 1.353(4) . ?
N5 C27 1.364(5) . ?
N5 C16 1.443(4) . ?
N6 C25 1.298(4) . ?
N6 C26 1.365(4) . ?
N7 C13 1.407(4) . ?
N7 C1 1.415(4) . ?
N7 C7 1.431(4) . ?
O1 C34 1.238(4) . ?
O2 O2' 0.657(9) . ?
O2 C34 1.282(6) . ?
O2' C34 1.236(10) . ?
O3 C53 1.246(4) . ?
O4 C53 1.245(4) . ?
O5 O5' 0.588(16) . ?
O5 C54 1.192(7) . ?
O5' C54 1.317(13) . ?
O6 C54 1.297(4) . ?
O6 H6 0.8200 . ?
O1W H1WA 0.853(18) . ?
O1W H1WB 0.853(18) . ?
C1 C6 1.372(4) . ?
C1 C2 1.387(4) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.364(5) . ?
C7 C12 1.367(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(5) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.382(5) . ?
C13 C18 1.389(5) . ?
C14 C15 1.363(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(5) . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.342(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.347(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.343(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.369(4) . ?
C28 C29 1.374(4) . ?
C28 C34 1.527(4) . ?
C29 C30 1.375(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(4) . ?
C31 C37 1.487(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 N8 1.335(4) . ?
C35 N9 1.335(4) . ?
C35 C41 1.476(4) . ?
N9 C37 1.339(4) . ?
C37 N10 1.343(4) . ?
N10 C39 1.339(4) . ?
C39 N8 1.341(4) . ?
C39 C47 1.480(4) . ?
C41 C42 1.389(4) . ?
C41 C46 1.389(4) . ?
C42 C43 1.370(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(4) . ?
C44 C53 1.505(4) . ?
C45 C46 1.373(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.373(5) . ?
C47 C52 1.390(5) . ?
C48 C49 1.383(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.373(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.383(5) . ?
C50 C54 1.499(5) . ?
C51 C52 1.372(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?

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
O4 Mn1 O1 177.00(10) 8_556 . ?
O4 Mn1 O1W 90.08(9) 8_556 . ?
O1 Mn1 O1W 90.90(9) . . ?
O4 Mn1 N1 89.22(11) 8_556 . ?
O1 Mn1 N1 87.94(10) . . ?
O1W Mn1 N1 90.32(12) . . ?
O4 Mn1 N4 94.00(11) 8_556 8 ?
O1 Mn1 N4 88.78(10) . 8 ?
O1W Mn1 N4 93.29(12) . 8 ?
N1 Mn1 N4 175.15(11) . 8 ?
O4 Mn1 N6 84.45(10) 8_556 6_565 ?
O1 Mn1 N6 94.70(10) . 6_565 ?
O1W Mn1 N6 173.90(10) . 6_565 ?
N1 Mn1 N6 92.30(11) . 6_565 ?
N4 Mn1 N6 84.42(11) 8 6_565 ?
C21 N1 C20 104.3(3) . . ?
C21 N1 Mn1 126.0(2) . . ?
C20 N1 Mn1 129.6(2) . . ?
C21 N2 C19 105.4(3) . . ?
C21 N2 C10 126.9(3) . . ?
C19 N2 C10 127.6(3) . . ?
C22 N3 C24 106.4(3) . . ?
C22 N3 C4 126.4(3) . . ?
C24 N3 C4 127.0(3) . . ?
C22 N4 C23 104.8(3) . . ?
C22 N4 Mn1 127.5(3) . 8_456 ?
C23 N4 Mn1 126.1(3) . 8_456 ?
C25 N5 C27 105.6(3) . . ?
C25 N5 C16 126.3(3) . . ?
C27 N5 C16 127.6(3) . . ?
C25 N6 C26 105.3(3) . . ?
C25 N6 Mn1 131.3(2) . 6_566 ?
C26 N6 Mn1 121.9(2) . 6_566 ?
C13 N7 C1 122.7(3) . . ?
C13 N7 C7 119.4(3) . . ?
C1 N7 C7 117.1(3) . . ?
C34 O1 Mn1 128.3(2) . . ?
O2' O2 C34 71.0(11) . . ?
O2 O2' C34 78.9(12) . . ?
C53 O4 Mn1 146.8(3) . 8_455 ?
O5' O5 C54 88.6(18) . . ?
O5 O5' C54 64.8(16) . . ?
C54 O6 H6 109.5 . . ?
Mn1 O1W H1WA 110(3) . . ?
Mn1 O1W H1WB 110(3) . . ?
H1WA O1W H1WB 105(3) . . ?
C6 C1 C2 118.1(3) . . ?
C6 C1 N7 123.0(3) . . ?
C2 C1 N7 118.9(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 N3 120.7(3) . . ?
C3 C4 N3 120.1(3) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 N7 120.4(3) . . ?
C12 C7 N7 120.2(3) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 N2 120.5(3) . . ?
C9 C10 N2 119.8(3) . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 N7 121.6(3) . . ?
C18 C13 N7 120.4(3) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 N5 119.3(3) . . ?
C15 C16 N5 121.0(3) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 N2 107.4(3) . . ?
C20 C19 H19 126.3 . . ?
N2 C19 H19 126.3 . . ?
C19 C20 N1 109.8(3) . . ?
C19 C20 H20 125.1 . . ?
N1 C20 H20 125.1 . . ?
N1 C21 N2 113.1(3) . . ?
N1 C21 H21 123.5 . . ?
N2 C21 H21 123.5 . . ?
N4 C22 N3 112.3(3) . . ?
N4 C22 H22 123.9 . . ?
N3 C22 H22 123.9 . . ?
C24 C23 N4 110.3(3) . . ?
C24 C23 H23 124.8 . . ?
N4 C23 H23 124.8 . . ?
C23 C24 N3 106.2(4) . . ?
C23 C24 H24 126.9 . . ?
N3 C24 H24 126.9 . . ?
N6 C25 N5 112.4(3) . . ?
N6 C25 H25 123.8 . . ?
N5 C25 H25 123.8 . . ?
C27 C26 N6 109.9(3) . . ?
C27 C26 H26 125.0 . . ?
N6 C26 H26 125.0 . . ?
C26 C27 N5 106.8(3) . . ?
C26 C27 H27 126.6 . . ?
N5 C27 H27 126.6 . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 C34 119.7(3) . . ?
C29 C28 C34 121.6(3) . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 118.4(3) . . ?
C32 C31 C37 120.0(3) . . ?
C30 C31 C37 121.6(3) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C28 C33 C32 121.1(3) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
O2' C34 O1 122.7(5) . . ?
O2' C34 O2 30.2(4) . . ?
O1 C34 O2 125.9(3) . . ?
O2' C34 C28 117.0(5) . . ?
O1 C34 C28 116.9(3) . . ?
O2 C34 C28 115.6(3) . . ?
N8 C35 N9 124.9(3) . . ?
N8 C35 C41 115.9(2) . . ?
N9 C35 C41 119.2(3) . . ?
C35 N9 C37 114.8(3) . . ?
N9 C37 N10 125.3(3) . . ?
N9 C37 C31 118.0(3) . . ?
N10 C37 C31 116.7(3) . . ?
C39 N10 C37 115.0(3) . . ?
N10 C39 N8 124.3(3) . . ?
N10 C39 C47 118.9(3) . . ?
N8 C39 C47 116.9(3) . . ?
C35 N8 C39 115.7(2) . . ?
C42 C41 C46 119.1(3) . . ?
C42 C41 C35 121.5(3) . . ?
C46 C41 C35 119.3(3) . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 118.8(3) . . ?
C45 C44 C53 119.3(3) . . ?
C43 C44 C53 121.8(3) . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C48 C47 C52 119.0(3) . . ?
C48 C47 C39 121.2(3) . . ?
C52 C47 C39 119.8(3) . . ?
C47 C48 C49 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 119.1(3) . . ?
C49 C50 C54 122.0(3) . . ?
C51 C50 C54 118.8(3) . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C47 119.9(4) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
O4 C53 O3 124.7(3) . . ?
O4 C53 C44 116.8(3) . . ?
O3 C53 C44 118.5(3) . . ?
O5 C54 O6 121.5(4) . . ?
O5 C54 O5' 26.5(7) . . ?
O6 C54 O5' 126.7(7) . . ?
O5 C54 C50 123.9(4) . . ?
O6 C54 C50 113.7(3) . . ?
O5' C54 C50 116.6(7) . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.056

