# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_210907RAL_AK_360_100K
_database_code_depnum_ccdc_archive 'CCDC 2203153'
loop_
_audit_author_name
_audit_author_address
'Roger Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H32 B Mn N4 O3'
_chemical_formula_sum            'C29 H32 B Mn N4 O3'
_chemical_formula_weight         550.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.69641(18)
_cell_length_b                   24.7008(4)
_cell_length_c                   12.9887(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.9436(18)
_cell_angle_gamma                90
_cell_volume                     2779.70(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12100
_cell_measurement_theta_min      3.558
_cell_measurement_theta_max      76.447

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    4.15
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_oxdiff_exptl_absorpt_empirical_full_max 1.743
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            31855
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.579
_diffrn_reflns_theta_max         76.575
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5624
_reflns_number_gt                4502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1291639000
_diffrn_orient_matrix_UB_12      -0.0060900000
_diffrn_orient_matrix_UB_13      -0.0881619000
_diffrn_orient_matrix_UB_21      -0.1009296000
_diffrn_orient_matrix_UB_22      -0.0295294000
_diffrn_orient_matrix_UB_23      0.0740233000
_diffrn_orient_matrix_UB_31      -0.0689355000
_diffrn_orient_matrix_UB_32      0.0545938000
_diffrn_orient_matrix_UB_33      0.0303312000

_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       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0433P)²+1.2082P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5624
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.55768(4) 0.17121(2) 0.70072(3) 0.02031(11) Uani 1 1 d . . . . .
C2 C 0.3269(3) 0.16671(9) 0.50015(17) 0.0227(5) Uani 1 1 d . . . . .
H2 H 0.3666 0.1963 0.4670 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6134(3) 0.09014(9) 0.39076(17) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.4278(3) 0.12442(8) 0.53444(16) 0.0199(4) Uani 1 1 d . . . . .
C6 C 0.3599(3) 0.08072(9) 0.58397(17) 0.0229(5) Uani 1 1 d . . . . .
H6 H 0.4218 0.0519 0.6077 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1095(3) 0.12198(9) 0.56357(18) 0.0256(5) Uani 1 1 d . . . . .
H4 H 0.0048 0.1212 0.5735 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1709(3) 0.16566(9) 0.51405(18) 0.0259(5) Uani 1 1 d . . . . .
H3 H 0.1075 0.1941 0.4903 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4871(3) 0.06354(9) 0.33945(17) 0.0245(5) Uani 1 1 d . . . . .
H8 H 0.3928 0.0642 0.3682 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2042(3) 0.07942(9) 0.59832(17) 0.0238(5) Uani 1 1 d . . . . .
H5 H 0.1630 0.0500 0.6312 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7525(3) 0.08771(9) 0.34376(17) 0.0250(5) Uani 1 1 d . . . . .
H12 H 0.8400 0.1040 0.3764 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6362(3) 0.03557(9) 0.20114(18) 0.0299(5) Uani 1 1 d . . . . .
H10 H 0.6433 0.0178 0.1386 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4982(3) 0.03619(9) 0.24673(18) 0.0280(5) Uani 1 1 d . . . . .
H9 H 0.4125 0.0183 0.2153 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7634(3) 0.06159(10) 0.24941(18) 0.0287(5) Uani 1 1 d . . . . .
H11 H 0.8564 0.0617 0.2190 0.034 Uiso 1 1 calc R U . . .
B1 B 0.6017(3) 0.12000(10) 0.50060(19) 0.0208(5) Uani 1 1 d . . . . .
N5 N 0.7001(2) 0.08866(7) 0.58846(13) 0.0193(4) Uani 1 1 d . . . . .
C14 C 0.7848(2) 0.04175(9) 0.58375(17) 0.0211(4) Uani 1 1 d . . . . .
H14 H 0.7920 0.0201 0.5257 0.025 Uiso 1 1 calc R U . . .
N2 N 0.8136(2) 0.07519(7) 0.74175(14) 0.0209(4) Uani 1 1 d . . . . .
C20 C 0.7136(3) 0.10903(9) 0.68568(17) 0.0206(4) Uani 1 1 d . . . . .
C15 C 0.8553(3) 0.03296(9) 0.67865(17) 0.0234(5) Uani 1 1 d . . . . .
H15 H 0.9199 0.0041 0.6984 0.028 Uiso 1 1 calc R U . . .
N6 N 0.6709(2) 0.17890(7) 0.50103(14) 0.0202(4) Uani 1 1 d . . . . .
C17 C 0.7312(3) 0.20797(9) 0.42303(17) 0.0236(5) Uani 1 1 d . . . . .
H17 H 0.7389 0.1963 0.3556 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7765(3) 0.25608(9) 0.46216(17) 0.0250(5) Uani 1 1 d . . . . .
H18 H 0.8226 0.2837 0.4271 0.030 Uiso 1 1 calc R U . . .
N4 N 0.7422(2) 0.25729(7) 0.56493(14) 0.0220(4) Uani 1 1 d . . . . .
C19 C 0.6748(2) 0.20930(9) 0.58858(17) 0.0203(4) Uani 1 1 d . . . . .
O1 O 0.6753(2) 0.22191(7) 0.89443(12) 0.0299(4) Uani 1 1 d . . . . .
O2 O 0.3156(2) 0.25661(7) 0.68944(14) 0.0350(4) Uani 1 1 d . . . . .
O3 O 0.3762(2) 0.10387(7) 0.83577(13) 0.0327(4) Uani 1 1 d . . . . .
C21 C 0.4454(3) 0.12874(10) 0.78074(17) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.4079(3) 0.22325(10) 0.69054(18) 0.0268(5) Uani 1 1 d . . . . .
C22 C 0.6348(3) 0.20216(9) 0.81558(18) 0.0249(5) Uani 1 1 d . . . . .
C26 C 0.9161(3) 0.28145(10) 0.71729(19) 0.0305(5) Uani 1 1 d . . . . .
H26A H 0.8731 0.2535 0.7573 0.046 Uiso 1 1 calc R U . . .
H26B H 0.9525 0.3105 0.7621 0.046 Uiso 1 1 calc R U . . .
H26C H 1.0006 0.2670 0.6830 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6539(3) 0.32516(10) 0.6877(2) 0.0312(5) Uani 1 1 d . . . . .
H25A H 0.5734 0.3341 0.6352 0.047 Uiso 1 1 calc R U . . .
H25B H 0.6841 0.3571 0.7266 0.047 Uiso 1 1 calc R U . . .
H25C H 0.6169 0.2984 0.7332 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7928(3) 0.30269(9) 0.63716(18) 0.0263(5) Uani 1 1 d . . . . .
C27 C 0.8619(4) 0.34832(10) 0.5764(2) 0.0375(6) Uani 1 1 d . . . . .
H27A H 0.9517 0.3353 0.5462 0.056 Uiso 1 1 calc R U . . .
H27B H 0.8903 0.3779 0.6221 0.056 Uiso 1 1 calc R U . . .
H27C H 0.7870 0.3605 0.5228 0.056 Uiso 1 1 calc R U . . .
C29 C 1.0030(3) 0.03963(10) 0.87854(19) 0.0316(5) Uani 1 1 d . . . . .
H29A H 0.9512 0.0053 0.8753 0.047 Uiso 1 1 calc R U . . .
H29B H 1.0491 0.0456 0.9474 0.047 Uiso 1 1 calc R U . . .
H29C H 1.0817 0.0398 0.8311 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8865(3) 0.08453(10) 0.84950(17) 0.0248(5) Uani 1 1 d . . . . .
C31 C 0.7628(3) 0.08396(11) 0.92629(18) 0.0313(5) Uani 1 1 d . . . . .
H31A H 0.6909 0.1129 0.9103 0.047 Uiso 1 1 calc R U . . .
H31B H 0.8106 0.0887 0.9951 0.047 Uiso 1 1 calc R U . . .
H31C H 0.7091 0.0500 0.9217 0.047 Uiso 1 1 calc R U . . .
C30 C 0.9728(3) 0.13820(10) 0.85063(19) 0.0280(5) Uani 1 1 d . . . . .
H30A H 1.0570 0.1355 0.8077 0.042 Uiso 1 1 calc R U . . .
H30B H 1.0122 0.1466 0.9201 0.042 Uiso 1 1 calc R U . . .
H30C H 0.9037 0.1663 0.8248 0.042 Uiso 1 1 calc R 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 C22 1.757(2) . ?
Mn1 C21 1.819(2) . ?
Mn1 C23 1.827(3) . ?
Mn1 C20 2.069(2) . ?
Mn1 C19 2.074(2) . ?
Mn1 C1 2.618(2) . ?
C2 C3 1.384(3) . ?
C2 C1 1.412(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.403(3) . ?
C7 B1 1.617(3) . ?
C1 C6 1.412(3) . ?
C1 B1 1.615(3) . ?
C6 C5 1.383(3) . ?
C4 C3 1.387(3) . ?
C4 C5 1.387(3) . ?
C8 C9 1.391(3) . ?
C12 C11 1.395(3) . ?
C10 C11 1.382(4) . ?
C10 C9 1.384(4) . ?
B1 N5 1.570(3) . ?
B1 N6 1.574(3) . ?
N5 C20 1.355(3) . ?
N5 C14 1.377(3) . ?
C14 C15 1.346(3) . ?
N2 C20 1.370(3) . ?
N2 C15 1.394(3) . ?
N2 C28 1.504(3) . ?
N6 C19 1.361(3) . ?
N6 C17 1.381(3) . ?
C17 C18 1.338(3) . ?
C18 N4 1.393(3) . ?
N4 C19 1.369(3) . ?
N4 C24 1.503(3) . ?
O1 C22 1.161(3) . ?
O2 C23 1.150(3) . ?
O3 C21 1.151(3) . ?
C26 C24 1.522(3) . ?
C25 C24 1.528(3) . ?
C24 C27 1.528(3) . ?
C29 C28 1.527(3) . ?
C28 C30 1.523(3) . ?
C28 C31 1.529(3) . ?

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
C22 Mn1 C21 87.15(10) . . ?
C22 Mn1 C23 88.45(10) . . ?
C21 Mn1 C23 91.87(10) . . ?
C22 Mn1 C20 101.40(10) . . ?
C21 Mn1 C20 90.82(9) . . ?
C23 Mn1 C20 169.90(10) . . ?
C22 Mn1 C19 102.96(10) . . ?
C21 Mn1 C19 169.53(9) . . ?
C23 Mn1 C19 91.15(10) . . ?
C20 Mn1 C19 84.54(8) . . ?
C22 Mn1 C1 176.72(9) . . ?
C21 Mn1 C1 90.12(9) . . ?
C23 Mn1 C1 89.81(9) . . ?
C20 Mn1 C1 80.45(8) . . ?
C19 Mn1 C1 79.86(8) . . ?
C3 C2 C1 122.3(2) . . ?
C8 C7 C12 116.4(2) . . ?
C8 C7 B1 121.9(2) . . ?
C12 C7 B1 121.7(2) . . ?
C2 C1 C6 115.9(2) . . ?
C2 C1 B1 122.39(19) . . ?
C6 C1 B1 120.73(19) . . ?
C2 C1 Mn1 98.39(13) . . ?
C6 C1 Mn1 97.43(14) . . ?
B1 C1 Mn1 84.65(13) . . ?
C5 C6 C1 122.2(2) . . ?
C3 C4 C5 119.9(2) . . ?
C2 C3 C4 119.7(2) . . ?
C9 C8 C7 122.0(2) . . ?
C6 C5 C4 120.0(2) . . ?
C11 C12 C7 121.9(2) . . ?
C11 C10 C9 119.4(2) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C11 C12 120.1(2) . . ?
N5 B1 N6 105.60(18) . . ?
N5 B1 C1 107.45(17) . . ?
N6 B1 C1 107.65(18) . . ?
N5 B1 C7 110.17(18) . . ?
N6 B1 C7 111.81(18) . . ?
C1 B1 C7 113.74(19) . . ?
C20 N5 C14 110.49(18) . . ?
C20 N5 B1 119.50(18) . . ?
C14 N5 B1 129.98(18) . . ?
C15 C14 N5 107.35(19) . . ?
C20 N2 C15 109.24(18) . . ?
C20 N2 C28 126.76(18) . . ?
C15 N2 C28 123.51(19) . . ?
N5 C20 N2 105.60(18) . . ?
N5 C20 Mn1 111.02(15) . . ?
N2 C20 Mn1 142.56(16) . . ?
C14 C15 N2 107.26(19) . . ?
C19 N6 C17 110.03(18) . . ?
C19 N6 B1 119.66(17) . . ?
C17 N6 B1 130.31(18) . . ?
C18 C17 N6 107.5(2) . . ?
C17 C18 N4 107.62(19) . . ?
C19 N4 C18 109.12(18) . . ?
C19 N4 C24 127.86(18) . . ?
C18 N4 C24 122.60(18) . . ?
N6 C19 N4 105.69(18) . . ?
N6 C19 Mn1 111.00(14) . . ?
N4 C19 Mn1 142.78(16) . . ?
O3 C21 Mn1 176.2(2) . . ?
O2 C23 Mn1 176.5(2) . . ?
O1 C22 Mn1 174.9(2) . . ?
N4 C24 C26 108.70(19) . . ?
N4 C24 C27 109.55(19) . . ?
C26 C24 C27 108.8(2) . . ?
N4 C24 C25 109.85(19) . . ?
C26 C24 C25 111.6(2) . . ?
C27 C24 C25 108.3(2) . . ?
N2 C28 C30 108.09(18) . . ?
N2 C28 C29 109.62(18) . . ?
C30 C28 C29 108.3(2) . . ?
N2 C28 C31 109.99(19) . . ?
C30 C28 C31 112.1(2) . . ?
C29 C28 C31 108.7(2) . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_211028RAL_AK_378_100K
_database_code_depnum_ccdc_archive 'CCDC 2203154'
loop_
_audit_author_name
_audit_author_address
'Roger Lalancette'
;Rutgers University Newark
United States of America
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2022-10-24 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            'C47 H68 B K Mn N6 O9'
_chemical_formula_weight         965.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

_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+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   15.1465(8)
_cell_length_b                   16.0225(15)
_cell_length_c                   20.4295(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.789(4)
_cell_angle_gamma                90
_cell_volume                     4853.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14776
_cell_measurement_theta_min      3.507
_cell_measurement_theta_max      76.096

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28203
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.535
_diffrn_reflns_theta_max         76.380
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.691
_diffrn_reflns_point_group_measured_fraction_full 0.737
_reflns_number_total             7043
_reflns_number_gt                6323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.431
_reflns_Friedel_fraction_max     0.417
_reflns_Friedel_fraction_full    0.475

_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.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -2 11 0.0658
2 3 -13 0.0446
9 2 -6 0.0524
6 8 2 0.0277
-8 6 1 0.0436
4 9 2 0.0243
-6 -8 -2 0.0079
10 0 0 0.0561
5 6 7 0.0395
-9 -4 7 0.0238
4 -8 4 0.0674
-7 -8 2 0.0105
7 -6 -7 0.0614
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.7909 -1.9640 11.4283 0.8482 -0.2043 0.4887
2.0429 2.6682 -12.8120 -0.9727 0.2318 -0.0089
9.3972 1.9239 -5.5518 -0.4574 0.1050 0.8830
5.5589 8.1204 1.8829 -0.2448 -0.7048 0.6659
-8.0118 5.9473 0.8387 -0.2138 -0.5960 -0.7740
4.1533 9.0749 2.0121 -0.2795 -0.8012 0.5291
-5.9227 -7.8114 -1.8370 0.2339 0.6741 -0.7006
9.6664 0.0118 -0.2944 -0.0212 0.0878 0.9959
4.5590 6.0171 7.4340 0.2197 -0.7262 0.6515
-8.5024 -4.0135 6.5030 0.6155 0.0460 -0.7868
4.1860 -8.2767 4.4660 0.6726 0.5791 0.4608
-6.7795 -7.5214 2.1172 0.4835 0.5068 -0.7137
7.1836 -5.6264 -7.4124 -0.2374 0.7881 0.5680
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.015(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7043
_refine_ls_number_parameters     595
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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 0.49880(4) 0.76628(4) 0.23624(3) 0.01566(15) Uani 1 1 d . . . . .
K1 K 0.19661(5) 0.76163(6) 0.36865(4) 0.01901(19) Uani 1 1 d . . . . .
O4 O 0.1129(2) 0.6833(2) 0.25026(16) 0.0247(7) Uani 1 1 d . . . . .
C29 C 0.3876(3) 0.7667(3) 0.2532(2) 0.0190(8) Uani 1 1 d . . . . .
O6 O 0.0722(2) 0.69897(19) 0.44928(15) 0.0216(6) Uani 1 1 d . . . . .
O2 O 0.5489(2) 0.8803(2) 0.35162(16) 0.0273(7) Uani 1 1 d . . . . .
O5 O 0.3221(2) 0.6453(2) 0.44214(16) 0.0236(6) Uani 1 1 d . . . . .
C9 C 0.5828(3) 0.6050(3) 0.1000(2) 0.0205(8) Uani 1 1 d . . . . .
H9 H 0.628038 0.591040 0.075847 0.025 Uiso 1 1 calc R U . . .
C25 C 0.8470(3) 0.8029(3) 0.2965(2) 0.0263(9) Uani 1 1 d . . . . .
H25 H 0.882209 0.850549 0.312478 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3810(3) 0.5606(3) 0.2338(2) 0.0215(9) Uani 1 1 d . . . . .
H13A H 0.324797 0.536358 0.241901 0.032 Uiso 1 1 calc R U . . .
H13B H 0.391132 0.614978 0.256013 0.032 Uiso 1 1 calc R U . . .
H13C H 0.431437 0.523292 0.251637 0.032 Uiso 1 1 calc R U . . .
C46 C 0.3843(3) 0.9026(3) 0.4398(2) 0.0257(10) Uani 1 1 d . . . . .
H46A H 0.449642 0.910250 0.441814 0.031 Uiso 1 1 calc R U . . .
H46B H 0.370534 0.922075 0.482614 0.031 Uiso 1 1 calc R U . . .
N6 N 0.2327(2) 0.9461(2) 0.37562(18) 0.0206(7) Uani 1 1 d . . . . .
C37 C 0.2024(3) 0.9880(3) 0.4316(2) 0.0240(9) Uani 1 1 d . . . . .
H37A H 0.194574 1.048337 0.421592 0.029 Uiso 1 1 calc R U . . .
H37B H 0.249613 0.981928 0.472686 0.029 Uiso 1 1 calc R U . . .
O7 O 0.1297(2) 0.8683(2) 0.46347(16) 0.0235(7) Uani 1 1 d . . . . .
C17 C 0.7184(3) 0.7426(3) -0.0334(2) 0.0274(10) Uani 1 1 d . . . . .
H17 H 0.689663 0.751706 -0.078674 0.033 Uiso 1 1 calc R U . . .
C35 C 0.0576(3) 0.8365(3) 0.4905(3) 0.0288(10) Uani 1 1 d . . . . .
H35A H 0.000322 0.841832 0.457215 0.035 Uiso 1 1 calc R U . . .
H35B H 0.052009 0.868768 0.530740 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4068(3) 0.9671(3) 0.1447(2) 0.0193(8) Uani 1 1 d . . . . .
C3 C 0.5498(3) 0.9570(3) 0.0979(2) 0.0196(8) Uani 1 1 d . . . . .
H3 H 0.543809 1.008950 0.075031 0.024 Uiso 1 1 calc R U . . .
C20 C 0.8007(3) 0.7173(3) 0.0995(2) 0.0208(9) Uani 1 1 d . . . . .
H20 H 0.830501 0.708796 0.144665 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1837(3) 0.9310(3) 0.2514(2) 0.0232(9) Uani 1 1 d . . . . .
H39A H 0.160633 0.964037 0.210553 0.028 Uiso 1 1 calc R U . . .
H39B H 0.245350 0.911670 0.249923 0.028 Uiso 1 1 calc R U . . .
N1 N 0.5982(2) 0.8334(2) 0.13676(17) 0.0175(7) Uani 1 1 d . . . . .
C38 C 0.1861(3) 0.9845(3) 0.3126(2) 0.0232(9) Uani 1 1 d . . . . .
H38A H 0.216378 1.037879 0.306525 0.028 Uiso 1 1 calc R U . . .
H38B H 0.123424 0.997545 0.316196 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7205(3) 0.7419(3) 0.2172(2) 0.0176(8) Uani 1 1 d . . . . .
C45 C 0.4114(3) 0.7646(3) 0.4811(3) 0.0314(11) Uani 1 1 d . . . . .
H45A H 0.383324 0.764994 0.520830 0.038 Uiso 1 1 calc R U . . .
H45B H 0.474010 0.785392 0.494670 0.038 Uiso 1 1 calc R U . . .
O8 O 0.3614(2) 0.8168(2) 0.43007(16) 0.0266(7) Uani 1 1 d . . . . .
C11 C 0.3741(3) 0.5718(3) 0.1585(2) 0.0189(8) Uani 1 1 d . . . . .
C5 C 0.3915(3) 1.0463(3) 0.1019(3) 0.0282(10) Uani 1 1 d . . . . .
H5A H 0.389637 1.031961 0.055037 0.042 Uiso 1 1 calc R U . . .
H5B H 0.440805 1.085728 0.117368 0.042 Uiso 1 1 calc R U . . .
H5C H 0.334102 1.071993 0.106005 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4114(3) 0.6783(3) 0.4540(3) 0.0329(11) Uani 1 1 d . . . . .
H44A H 0.452362 0.645495 0.477778 0.039 Uiso 1 1 d R U . . .
C14 C 0.3009(3) 0.6352(3) 0.1290(2) 0.0233(9) Uani 1 1 d . . . . .
H14A H 0.320029 0.691250 0.145193 0.035 Uiso 1 1 calc R U . . .
H14B H 0.244511 0.620837 0.142846 0.035 Uiso 1 1 calc R U . . .
H14C H 0.291224 0.634112 0.080076 0.035 Uiso 1 1 calc R U . . .
N4 N 0.4630(2) 0.6017(2) 0.14523(17) 0.0174(7) Uani 1 1 d . . . . .
B1 B 0.6515(3) 0.7485(3) 0.1455(2) 0.0185(9) Uani 1 1 d . . . . .
C19 C 0.8486(3) 0.7066(3) 0.0489(3) 0.0288(10) Uani 1 1 d . . . . .
H19 H 0.910232 0.690628 0.059933 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8157(3) 0.6578(3) 0.3035(2) 0.0255(9) Uani 1 1 d . . . . .
H23 H 0.828754 0.605032 0.324461 0.031 Uiso 1 1 calc R U . . .
C42 C 0.2251(3) 0.5287(3) 0.4109(2) 0.0263(10) Uani 1 1 d . . . . .
H42A H 0.223599 0.471109 0.393151 0.032 Uiso 1 1 calc R U . . .
H42B H 0.217560 0.525344 0.457793 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8079(3) 0.7188(3) -0.0171(2) 0.0293(11) Uani 1 1 d . . . . .
H18 H 0.841205 0.710876 -0.051312 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5058(3) 0.6751(3) 0.1656(2) 0.0187(8) Uani 1 1 d . . . . .
C34 C 0.0753(3) 0.7465(3) 0.5085(2) 0.0274(10) Uani 1 1 d . . . . .
H34A H 0.135292 0.740618 0.538327 0.033 Uiso 1 1 calc R U . . .
H34B H 0.029263 0.725632 0.532601 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5411(3) 0.6911(3) 0.2995(2) 0.0212(9) Uani 1 1 d . . . . .
N2 N 0.4925(2) 0.9256(2) 0.13754(18) 0.0178(7) Uani 1 1 d . . . . .
O1 O 0.5670(2) 0.6451(2) 0.34368(16) 0.0263(7) Uani 1 1 d . . . . .
N5 N 0.1492(2) 0.5760(2) 0.37163(18) 0.0222(8) Uani 1 1 d . . . . .
C28 C 0.5310(3) 0.8386(3) 0.3031(2) 0.0226(9) Uani 1 1 d . . . . .
C7 C 0.3279(3) 0.9070(3) 0.1190(2) 0.0227(9) Uani 1 1 d . . . . .
H7A H 0.325832 0.894159 0.071764 0.034 Uiso 1 1 calc R U . . .
H7B H 0.271107 0.933296 0.123613 0.034 Uiso 1 1 calc R U . . .
H7C H 0.336621 0.855310 0.145138 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3158(3) 0.5666(3) 0.4097(2) 0.0259(10) Uani 1 1 d . . . . .
H43A H 0.364374 0.529342 0.432931 0.031 Uiso 1 1 calc R U . . .
H43B H 0.322914 0.573597 0.362925 0.031 Uiso 1 1 calc R U . . .
H24B H 0.439(4) 0.679(4) 0.409(3) 0.031 Uiso 1 1 d . U . . .
C6 C 0.4124(3) 0.9913(3) 0.2174(2) 0.0239(9) Uani 1 1 d . . . . .
H6A H 0.357617 1.021578 0.221573 0.036 Uiso 1 1 calc R U . . .
H6B H 0.465123 1.027022 0.232354 0.036 Uiso 1 1 calc R U . . .
H6C H 0.417962 0.940790 0.244983 0.036 Uiso 1 1 calc R U . . .
O9 O 0.1261(2) 0.8607(2) 0.25422(15) 0.0227(7) Uani 1 1 d . . . . .
C16 C 0.6705(3) 0.7530(3) 0.0181(2) 0.0244(10) Uani 1 1 d . . . . .
H16 H 0.608973 0.769343 0.006517 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3500(3) 0.4869(3) 0.1257(2) 0.0243(9) Uani 1 1 d . . . . .
H12A H 0.290725 0.469325 0.132930 0.036 Uiso 1 1 calc R U . . .
H12B H 0.395493 0.445687 0.145475 0.036 Uiso 1 1 calc R U . . .
H12C H 0.348195 0.491080 0.077561 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7429(3) 0.6659(3) 0.2494(2) 0.0215(9) Uani 1 1 d . . . . .
H22 H 0.707713 0.618036 0.234090 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0679(3) 0.5640(3) 0.3991(2) 0.0246(9) Uani 1 1 d . . . . .
H32A H 0.061141 0.503857 0.408211 0.030 Uiso 1 1 calc R U . . .
H32B H 0.014503 0.581481 0.365361 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8684(3) 0.7259(3) 0.3266(2) 0.0242(9) Uani 1 1 d . . . . .
H24 H 0.918708 0.720146 0.362681 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5236(3) 0.8494(3) 0.1632(2) 0.0176(8) Uani 1 1 d . . . . .
N3 N 0.5796(2) 0.6774(2) 0.13652(17) 0.0172(7) Uani 1 1 d . . . . .
O3 O 0.3204(2) 0.7655(2) 0.27359(16) 0.0249(7) Uani 1 1 d . . . . .
C15 C 0.7092(3) 0.7406(3) 0.0855(2) 0.0198(9) Uani 1 1 d . . . . .
C10 C 0.5110(3) 0.5581(3) 0.1047(2) 0.0204(8) Uani 1 1 d . . . . .
H10 H 0.495714 0.505291 0.084397 0.024 Uiso 1 1 calc R U . . .
C26 C 0.7745(3) 0.8105(3) 0.2432(2) 0.0219(9) Uani 1 1 d . . . . .
H26 H 0.760648 0.863885 0.223564 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6147(3) 0.9004(3) 0.0983(2) 0.0202(8) Uani 1 1 d . . . . .
H2 H 0.663660 0.905256 0.075987 0.024 Uiso 1 1 calc R U . . .
C40 C 0.1153(3) 0.8127(3) 0.1949(2) 0.0236(9) Uani 1 1 d . . . . .
H40A H 0.175162 0.795929 0.186926 0.028 Uiso 1 1 calc R U . . .
H40B H 0.084728 0.846452 0.156276 0.028 Uiso 1 1 calc R U . . .
C41 C 0.0604(3) 0.7366(3) 0.2014(2) 0.0274(10) Uani 1 1 d . . . . .
H41A H 0.003955 0.752666 0.215460 0.033 Uiso 1 1 calc R U . . .
H41B H 0.044465 0.707394 0.157914 0.033 Uiso 1 1 calc R U . . .
C36 C 0.1158(3) 0.9530(3) 0.4438(2) 0.0233(9) Uani 1 1 d . . . . .
H36A H 0.095571 0.985245 0.479413 0.028 Uiso 1 1 calc R U . . .
H36B H 0.068503 0.956922 0.402548 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1337(3) 0.5486(3) 0.3008(2) 0.0249(9) Uani 1 1 d . . . . .
H31A H 0.107611 0.491767 0.297539 0.030 Uiso 1 1 calc R U . . .
H31B H 0.192610 0.545324 0.287084 0.030 Uiso 1 1 calc R U . . .
C30 C 0.0724(3) 0.6044(3) 0.2527(2) 0.0274(10) Uani 1 1 d . . . . .
H30A H 0.060282 0.578926 0.207560 0.033 Uiso 1 1 calc R U . . .
H30B H 0.014196 0.610841 0.267032 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3309(3) 0.9528(3) 0.3826(2) 0.0239(9) Uani 1 1 d . . . . .
H47A H 0.348376 1.012202 0.389184 0.029 Uiso 1 1 calc R U . . .
H47B H 0.347182 0.933973 0.340481 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0702(3) 0.6123(3) 0.4623(2) 0.0238(9) Uani 1 1 d . . . . .
H33A H 0.016274 0.598764 0.480614 0.029 Uiso 1 1 calc R U . . .
H33B H 0.124381 0.596369 0.495972 0.029 Uiso 1 1 calc R 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 C28 1.782(5) . ?
Mn1 C27 1.787(5) . ?
Mn1 C29 1.788(4) . ?
Mn1 C8 2.072(4) . ?
Mn1 C1 2.090(4) . ?
K1 O8 2.703(3) . ?
K1 O4 2.789(3) . ?
K1 O9 2.847(3) . ?
K1 O5 2.859(3) . ?
K1 O7 2.916(3) . ?
K1 O6 2.922(3) . ?
K1 O3 2.963(3) . ?
K1 N6 3.005(4) . ?
K1 N5 3.063(4) . ?
O4 C30 1.410(6) . ?
O4 C41 1.426(5) . ?
C29 O3 1.175(5) . ?
O6 C33 1.416(5) . ?
O6 C34 1.422(5) . ?
O2 C28 1.180(6) . ?
O5 C43 1.419(6) . ?
O5 C44 1.426(6) . ?
C9 C10 1.342(6) . ?
C9 N3 1.384(6) . ?
C25 C26 1.385(6) . ?
C25 C24 1.388(7) . ?
C13 C11 1.531(6) . ?
C46 O8 1.422(6) . ?
C46 C47 1.510(6) . ?
N6 C47 1.468(6) . ?
N6 C38 1.470(5) . ?
N6 C37 1.477(5) . ?
C37 C36 1.495(6) . ?
O7 C35 1.416(5) . ?
O7 C36 1.420(5) . ?
C17 C18 1.382(7) . ?
C17 C16 1.404(6) . ?
C35 C34 1.499(7) . ?
C4 N2 1.492(5) . ?
C4 C6 1.520(6) . ?
C4 C5 1.532(6) . ?
C4 C7 1.541(6) . ?
C3 C2 1.337(6) . ?
C3 N2 1.396(5) . ?
C20 C19 1.390(6) . ?
C20 C15 1.408(6) . ?
C39 O9 1.433(5) . ?
C39 C38 1.509(6) . ?
N1 C1 1.372(5) . ?
N1 C2 1.382(5) . ?
N1 B1 1.575(6) . ?
C21 C22 1.393(6) . ?
C21 C26 1.408(6) . ?
C21 B1 1.619(6) . ?
C45 O8 1.427(6) . ?
C45 C44 1.490(7) . ?
C11 N4 1.505(5) . ?
C11 C12 1.528(6) . ?
C11 C14 1.534(6) . ?
N4 C8 1.365(6) . ?
N4 C10 1.395(5) . ?
B1 N3 1.561(6) . ?
B1 C15 1.649(6) . ?
C19 C18 1.377(7) . ?
C23 C24 1.377(7) . ?
C23 C22 1.398(6) . ?
C42 N5 1.470(6) . ?
C42 C43 1.506(6) . ?
C8 N3 1.369(5) . ?
C27 O1 1.169(6) . ?
N2 C1 1.373(5) . ?
N5 C32 1.468(5) . ?
N5 C31 1.484(6) . ?
O9 C40 1.417(5) . ?
C16 C15 1.397(6) . ?
C32 C33 1.499(6) . ?
C40 C41 1.496(7) . ?
C31 C30 1.501(7) . ?

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
C28 Mn1 C27 83.3(2) . . ?
C28 Mn1 C29 88.25(19) . . ?
C27 Mn1 C29 94.34(19) . . ?
C28 Mn1 C8 161.45(18) . . ?
C27 Mn1 C8 88.07(18) . . ?
C29 Mn1 C8 108.80(18) . . ?
C28 Mn1 C1 94.11(18) . . ?
C27 Mn1 C1 148.77(18) . . ?
C29 Mn1 C1 116.74(17) . . ?
C8 Mn1 C1 84.84(17) . . ?
O8 K1 O4 139.73(10) . . ?
O8 K1 O9 110.77(10) . . ?
O4 K1 O9 60.74(9) . . ?
O8 K1 O5 61.15(9) . . ?
O4 K1 O5 107.33(10) . . ?
O9 K1 O5 153.16(9) . . ?
O8 K1 O7 85.01(10) . . ?
O4 K1 O7 132.98(9) . . ?
O9 K1 O7 95.50(9) . . ?
O5 K1 O7 108.48(9) . . ?
O8 K1 O6 119.41(10) . . ?
O4 K1 O6 95.90(9) . . ?
O9 K1 O6 118.54(9) . . ?
O5 K1 O6 85.18(9) . . ?
O7 K1 O6 58.35(9) . . ?
O8 K1 O3 69.48(10) . . ?
O4 K1 O3 71.20(9) . . ?
O9 K1 O3 68.38(9) . . ?
O5 K1 O3 85.18(9) . . ?
O7 K1 O3 140.85(9) . . ?
O6 K1 O3 160.72(9) . . ?
O8 K1 N6 60.94(10) . . ?
O4 K1 N6 122.01(10) . . ?
O9 K1 N6 61.60(10) . . ?
O5 K1 N6 121.42(10) . . ?
O7 K1 N6 58.43(9) . . ?
O6 K1 N6 116.32(10) . . ?
O3 K1 N6 82.93(10) . . ?
O8 K1 N5 120.40(10) . . ?
O4 K1 N5 60.88(10) . . ?
O9 K1 N5 120.52(10) . . ?
O5 K1 N5 59.33(9) . . ?
O7 K1 N5 116.19(9) . . ?
O6 K1 N5 58.30(9) . . ?
O3 K1 N5 102.45(10) . . ?
N6 K1 N5 174.61(10) . . ?
C30 O4 C41 112.2(3) . . ?
C30 O4 K1 119.8(3) . . ?
C41 O4 K1 115.2(3) . . ?
O3 C29 Mn1 170.6(4) . . ?
C33 O6 C34 111.3(3) . . ?
C33 O6 K1 118.9(2) . . ?
C34 O6 K1 112.5(3) . . ?
C43 O5 C44 112.3(3) . . ?
C43 O5 K1 111.1(2) . . ?
C44 O5 K1 110.7(3) . . ?
C10 C9 N3 108.2(4) . . ?
C26 C25 C24 120.2(4) . . ?
O8 C46 C47 109.3(4) . . ?
C47 N6 C38 110.5(3) . . ?
C47 N6 C37 111.1(3) . . ?
C38 N6 C37 108.6(3) . . ?
C47 N6 K1 104.3(3) . . ?
C38 N6 K1 108.6(3) . . ?
C37 N6 K1 113.7(3) . . ?
N6 C37 C36 112.4(4) . . ?
C35 O7 C36 111.8(3) . . ?
C35 O7 K1 116.7(3) . . ?
C36 O7 K1 115.1(2) . . ?
C18 C17 C16 119.0(4) . . ?
O7 C35 C34 109.2(4) . . ?
N2 C4 C6 109.5(3) . . ?
N2 C4 C5 110.3(3) . . ?
C6 C4 C5 108.5(4) . . ?
N2 C4 C7 108.5(3) . . ?
C6 C4 C7 112.1(3) . . ?
C5 C4 C7 107.9(4) . . ?
C2 C3 N2 107.2(4) . . ?
C19 C20 C15 121.5(4) . . ?
O9 C39 C38 109.0(3) . . ?
C1 N1 C2 109.8(3) . . ?
C1 N1 B1 124.1(3) . . ?
C2 N1 B1 126.0(3) . . ?
N6 C38 C39 114.5(4) . . ?
C22 C21 C26 115.9(4) . . ?
C22 C21 B1 122.3(4) . . ?
C26 C21 B1 120.6(4) . . ?
O8 C45 C44 108.2(4) . . ?
C46 O8 C45 112.7(3) . . ?
C46 O8 K1 123.8(3) . . ?
C45 O8 K1 116.7(3) . . ?
N4 C11 C12 110.3(3) . . ?
N4 C11 C13 109.8(3) . . ?
C12 C11 C13 107.3(4) . . ?
N4 C11 C14 108.7(3) . . ?
C12 C11 C14 109.2(4) . . ?
C13 C11 C14 111.6(4) . . ?
O5 C44 C45 109.6(4) . . ?
C8 N4 C10 109.9(3) . . ?
C8 N4 C11 127.3(3) . . ?
C10 N4 C11 122.7(4) . . ?
N3 B1 N1 106.7(3) . . ?
N3 B1 C21 111.4(4) . . ?
N1 B1 C21 112.4(3) . . ?
N3 B1 C15 108.6(3) . . ?
N1 B1 C15 108.6(3) . . ?
C21 B1 C15 109.0(3) . . ?
C18 C19 C20 121.0(4) . . ?
C24 C23 C22 120.4(4) . . ?
N5 C42 C43 113.4(4) . . ?
C19 C18 C17 119.7(4) . . ?
N4 C8 N3 105.6(3) . . ?
N4 C8 Mn1 137.0(3) . . ?
N3 C8 Mn1 116.5(3) . . ?
O6 C34 C35 109.4(4) . . ?
O1 C27 Mn1 175.7(4) . . ?
C1 N2 C3 109.7(3) . . ?
C1 N2 C4 126.6(3) . . ?
C3 N2 C4 123.5(3) . . ?
C32 N5 C42 110.4(4) . . ?
C32 N5 C31 110.8(4) . . ?
C42 N5 C31 109.3(4) . . ?
C32 N5 K1 110.7(3) . . ?
C42 N5 K1 110.5(3) . . ?
C31 N5 K1 105.0(3) . . ?
O2 C28 Mn1 172.8(4) . . ?
O5 C43 C42 109.0(4) . . ?
C40 O9 C39 111.0(3) . . ?
C40 O9 K1 111.0(2) . . ?
C39 O9 K1 110.0(2) . . ?
C15 C16 C17 123.0(4) . . ?
C21 C22 C23 122.1(4) . . ?
N5 C32 C33 112.8(4) . . ?
C23 C24 C25 119.1(4) . . ?
N1 C1 N2 105.1(3) . . ?
N1 C1 Mn1 116.4(3) . . ?
N2 C1 Mn1 137.8(3) . . ?
C8 N3 C9 109.4(3) . . ?
C8 N3 B1 125.5(4) . . ?
C9 N3 B1 125.0(3) . . ?
C29 O3 K1 160.4(3) . . ?
C16 C15 C20 115.8(4) . . ?
C16 C15 B1 122.9(4) . . ?
C20 C15 B1 121.2(4) . . ?
C9 C10 N4 106.8(4) . . ?
C25 C26 C21 122.3(4) . . ?
C3 C2 N1 108.2(4) . . ?
O9 C40 C41 109.6(4) . . ?
O4 C41 C40 108.1(4) . . ?
O7 C36 C37 108.7(3) . . ?
N5 C31 C30 114.6(4) . . ?
O4 C30 C31 110.0(4) . . ?
N6 C47 C46 114.1(4) . . ?
O6 C33 C32 110.0(4) . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_220926RAL_AK_503_Na_120K
_database_code_depnum_ccdc_archive 'CCDC 2203155'
loop_
_audit_author_name
_audit_author_address
'Denis M. Spasyuk'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C18 H36 N2 Na O6, C29 H32 B Mn N4 O3'
_chemical_formula_sum            'C47 H68 B Mn N6 Na O9'
_chemical_formula_weight         949.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.5422(2)
_cell_length_b                   25.4388(4)
_cell_length_c                   28.3588(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9769.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120
_cell_measurement_reflns_used    16660
_cell_measurement_theta_min      3.128
_cell_measurement_theta_max      70.340

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             4040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.769
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46256
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         67.987
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8877
_reflns_number_gt                7081
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Linxtl  6.0.1'
_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)+(0.0639P)²+17.0271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8877
_refine_ls_number_parameters     861
_refine_ls_number_restraints     1840
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.129
_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
B1 B 0.6085(3) 0.11571(15) 0.39866(13) 0.0289(8) Uani 1 1 d . . . A 1
C1 C 0.8849(3) 0.22094(16) 0.33828(14) 0.0405(9) Uani 1 1 d . . . B 1
C2 C 0.8658(3) 0.11680(15) 0.33052(15) 0.0402(9) Uani 1 1 d . . . C 1
C3 C 0.8978(3) 0.15506(18) 0.40869(15) 0.0512(11) Uani 1 1 d . . . D 1
C4 C 0.6856(2) 0.15460(13) 0.32232(11) 0.0268(7) Uani 1 1 d . . . E 1
C5 C 0.5685(3) 0.13137(16) 0.26958(12) 0.0383(9) Uani 1 1 d . . . F 1
H5 H 0.533126 0.127654 0.240831 0.046 Uiso 1 1 calc R U . F 1
C6 C 0.5414(2) 0.11308(15) 0.31172(12) 0.0352(8) Uani 1 1 d . . . F 1
H6 H 0.483366 0.093370 0.318234 0.042 Uiso 1 1 calc R U . F 1
C7 C 0.7055(3) 0.18843(14) 0.23746(12) 0.0375(9) Uani 1 1 d . . . G 1
C8 C 0.6956(4) 0.24645(15) 0.25044(15) 0.0563(12) Uani 1 1 d . . . G 1
H8A H 0.625506 0.255513 0.253455 0.084 Uiso 1 1 calc R U . G 1
H8B H 0.725676 0.268066 0.225714 0.084 Uiso 1 1 calc R U . G 1
H8C H 0.729140 0.253011 0.280480 0.084 Uiso 1 1 calc R U . G 1
C9 C 0.8129(3) 0.17294(15) 0.23103(14) 0.0420(9) Uani 1 1 d . . . G 1
H9A H 0.849190 0.179692 0.260300 0.063 Uiso 1 1 calc R U . G 1
H9B H 0.841866 0.193653 0.205387 0.063 Uiso 1 1 calc R U . G 1
H9C H 0.816943 0.135468 0.223238 0.063 Uiso 1 1 calc R U . G 1
C10 C 0.6521(4) 0.17829(18) 0.19067(13) 0.0541(11) Uani 1 1 d . . . G 1
H10A H 0.655455 0.140752 0.183048 0.081 Uiso 1 1 calc R U . G 1
H10B H 0.683969 0.198601 0.165546 0.081 Uiso 1 1 calc R U . G 1
H10C H 0.582882 0.189018 0.193483 0.081 Uiso 1 1 calc R U . G 1
C11 C 0.4958(2) 0.10022(13) 0.41378(11) 0.0300(7) Uani 1 1 d . . . A 1
C12 C 0.4746(3) 0.05726(15) 0.44252(13) 0.0398(9) Uani 1 1 d . . . A 1
H12 H 0.527339 0.035713 0.453199 0.048 Uiso 1 1 calc R U . A 1
C13 C 0.3787(3) 0.04492(15) 0.45609(15) 0.0460(10) Uani 1 1 d . . . A 1
H13 H 0.366965 0.015521 0.475986 0.055 Uiso 1 1 calc R U . A 1
C14 C 0.3010(3) 0.07493(16) 0.44091(13) 0.0427(9) Uani 1 1 d . . . A 1
H14 H 0.235422 0.066175 0.449850 0.051 Uiso 1 1 calc R U . A 1
C15 C 0.3186(3) 0.11797(16) 0.41256(12) 0.0386(8) Uani 1 1 d . . . A 1
H15 H 0.265238 0.139046 0.401840 0.046 Uiso 1 1 calc R U . A 1
C16 C 0.4148(3) 0.13033(14) 0.39977(12) 0.0342(8) Uani 1 1 d . . . A 1
H16 H 0.425881 0.160478 0.380718 0.041 Uiso 1 1 calc R U . A 1
C17 C 0.6844(2) 0.06895(14) 0.41238(12) 0.0321(7) Uani 1 1 d . . . A 1
C18 C 0.7339(3) 0.06730(15) 0.45531(14) 0.0418(9) Uani 1 1 d . . . A 1
H18 H 0.730012 0.096868 0.475689 0.050 Uiso 1 1 calc R U . A 1
C19 C 0.7887(3) 0.02394(18) 0.46947(17) 0.0546(11) Uani 1 1 d . . . A 1
H19 H 0.821398 0.024090 0.499095 0.065 Uiso 1 1 calc R U . A 1
C20 C 0.7953(3) -0.01888(18) 0.44067(19) 0.0602(12) Uani 1 1 d . . . A 1
H20 H 0.832331 -0.048751 0.450282 0.072 Uiso 1 1 calc R U . A 1
C21 C 0.7485(4) -0.01865(17) 0.39779(17) 0.0622(13) Uani 1 1 d . . . A 1
H21 H 0.752862 -0.048359 0.377607 0.075 Uiso 1 1 calc R U . A 1
C22 C 0.6948(3) 0.02491(15) 0.38407(15) 0.0469(10) Uani 1 1 d . . . A 1
H22 H 0.663846 0.024671 0.354016 0.056 Uiso 1 1 calc R U . A 1
C23 C 0.7140(2) 0.19986(13) 0.41173(11) 0.0303(7) Uani 1 1 d . . . H 1
C24 C 0.5849(3) 0.19047(13) 0.46119(11) 0.0329(8) Uani 1 1 d . . . I 1
H24 H 0.528709 0.175726 0.476314 0.039 Uiso 1 1 calc R U . I 1
C25 C 0.6287(3) 0.23633(13) 0.47238(12) 0.0371(8) Uani 1 1 d . . . I 1
H25 H 0.609073 0.260037 0.496501 0.045 Uiso 1 1 calc R U . I 1
C26A C 0.758(3) 0.2947(15) 0.4468(15) 0.038(5) Uani 0.30(5) 1 d . U P H 1
C27A C 0.863(3) 0.2829(14) 0.4579(12) 0.040(5) Uani 0.30(5) 1 d . U P H 1
H27A H 0.867160 0.267572 0.489555 0.060 Uiso 0.30(5) 1 calc R U P H 1
H27B H 0.888809 0.257974 0.434751 0.060 Uiso 0.30(5) 1 calc R U P H 1
H27C H 0.901316 0.315486 0.456826 0.060 Uiso 0.30(5) 1 calc R U P H 1
C28A C 0.712(2) 0.3316(12) 0.4803(12) 0.034(5) Uani 0.30(5) 1 d . U P H 1
H28A H 0.710728 0.315721 0.511799 0.051 Uiso 0.30(5) 1 calc R U P H 1
H28B H 0.750933 0.364148 0.481322 0.051 Uiso 0.30(5) 1 calc R U P H 1
H28C H 0.644705 0.339553 0.470163 0.051 Uiso 0.30(5) 1 calc R U P H 1
C29A C 0.761(4) 0.3170(16) 0.3996(15) 0.038(5) Uani 0.30(5) 1 d . U P H 1
H29A H 0.791966 0.291715 0.378026 0.057 Uiso 0.30(5) 1 calc R U P H 1
H29B H 0.694139 0.324838 0.388951 0.057 Uiso 0.30(5) 1 calc R U P H 1
H29C H 0.800366 0.349434 0.400110 0.057 Uiso 0.30(5) 1 calc R U P H 1
C26B C 0.7783(14) 0.2886(6) 0.4395(5) 0.037(3) Uani 0.70(5) 1 d . U P H 2
C27B C 0.8862(14) 0.2713(8) 0.4486(7) 0.049(3) Uani 0.70(5) 1 d . U P H 2
H27D H 0.929791 0.301958 0.446744 0.074 Uiso 0.70(5) 1 calc R U P H 2
H27E H 0.891237 0.255446 0.479983 0.074 Uiso 0.70(5) 1 calc R U P H 2
H27F H 0.905946 0.245449 0.424713 0.074 Uiso 0.70(5) 1 calc R U P H 2
C28B C 0.750(2) 0.3268(7) 0.4788(5) 0.056(4) Uani 0.70(5) 1 d . U P H 2
H28D H 0.794228 0.357260 0.478099 0.085 Uiso 0.70(5) 1 calc R U P H 2
H28E H 0.681678 0.338587 0.474184 0.085 Uiso 0.70(5) 1 calc R U P H 2
H28F H 0.755589 0.309132 0.509406 0.085 Uiso 0.70(5) 1 calc R U P H 2
C29B C 0.7640(18) 0.3170(8) 0.3912(5) 0.041(3) Uani 0.70(5) 1 d . U P H 2
H29D H 0.809123 0.346988 0.389231 0.062 Uiso 0.70(5) 1 calc R U P H 2
H29E H 0.778153 0.292353 0.365483 0.062 Uiso 0.70(5) 1 calc R U P H 2
H29F H 0.695694 0.329356 0.388554 0.062 Uiso 0.70(5) 1 calc R U P H 2
Mn1 Mn 0.81098(4) 0.16926(2) 0.36261(2) 0.03277(16) Uani 1 1 d . . . . .
N1 N 0.61228(19) 0.12774(11) 0.34434(9) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.6357(2) 0.16877(10) 0.42401(9) 0.0279(6) Uani 1 1 d . . . . .
N3 N 0.6583(2) 0.15690(12) 0.27577(9) 0.0305(6) Uani 1 1 d . . . . .
N4 N 0.7081(2) 0.24233(11) 0.44197(10) 0.0358(7) Uani 1 1 d . . . . .
Na1 Na 0.80908(10) 0.39905(5) 0.15930(5) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.94156(19) 0.25206(12) 0.32402(11) 0.0551(8) Uani 1 1 d . . . . .
O2 O 0.9012(2) 0.08158(12) 0.31022(12) 0.0580(8) Uani 1 1 d . . . . .
O3 O 0.9578(2) 0.14440(15) 0.43660(12) 0.0771(11) Uani 1 1 d . . . . .
C50A C 0.9354(17) 0.4785(5) 0.0888(4) 0.0489(16) Uani 0.605(3) 1 d D U P J 1
H50A H 0.926584 0.501115 0.060756 0.059 Uiso 0.605(3) 1 calc R U P J 1
H50B H 1.006064 0.468626 0.089948 0.059 Uiso 0.605(3) 1 calc R U P J 1
C51A C 0.9163(7) 0.5101(3) 0.1290(2) 0.0582(15) Uani 0.605(3) 1 d D U P J 1
H51A H 0.851861 0.528010 0.125287 0.070 Uiso 0.605(3) 1 calc R U P J 1
H51B H 0.968150 0.537243 0.132073 0.070 Uiso 0.605(3) 1 calc R U P J 1
C52A C 0.8831(5) 0.5111(3) 0.2104(3) 0.0428(14) Uani 0.605(3) 1 d D U P J 1
H52A H 0.917052 0.544858 0.204059 0.051 Uiso 0.605(3) 1 calc R U P J 1
H52B H 0.910815 0.497525 0.240313 0.051 Uiso 0.605(3) 1 calc R U P J 1
C53A C 0.7760(5) 0.5248(3) 0.2205(3) 0.0403(16) Uani 0.605(3) 1 d D U P J 1
H53A H 0.770909 0.544564 0.250479 0.048 Uiso 0.605(3) 1 calc R U P J 1
H53B H 0.748850 0.546784 0.194841 0.048 Uiso 0.605(3) 1 calc R U P J 1
C54A C 0.7231(5) 0.4547(2) 0.2737(2) 0.0365(14) Uani 0.605(3) 1 d D U P J 1
H54A H 0.668814 0.470495 0.292270 0.044 Uiso 0.605(3) 1 calc R U P J 1
H54B H 0.786637 0.464136 0.288708 0.044 Uiso 0.605(3) 1 calc R U P J 1
C55A C 0.7117(5) 0.3959(2) 0.2719(2) 0.0388(14) Uani 0.605(3) 1 d D U P J 1
H55A H 0.712329 0.381724 0.304355 0.047 Uiso 0.605(3) 1 calc R U P J 1
H55B H 0.647075 0.387125 0.257524 0.047 Uiso 0.605(3) 1 calc R U P J 1
C56A C 0.8825(5) 0.3685(3) 0.2698(2) 0.0380(14) Uani 0.605(3) 1 d D U P J 1
H56A H 0.873676 0.354612 0.302192 0.046 Uiso 0.605(3) 1 calc R U P J 1
H56B H 0.914964 0.403282 0.271545 0.046 Uiso 0.605(3) 1 calc R U P J 1
C57A C 0.9422(7) 0.3304(4) 0.2395(3) 0.051(2) Uani 0.605(3) 1 d D U P J 1
H57A H 1.008334 0.325955 0.253914 0.062 Uiso 0.605(3) 1 calc R U P J 1
H57B H 0.909180 0.295687 0.239963 0.062 Uiso 0.605(3) 1 calc R U P J 1
C58A C 0.9839(7) 0.2986(3) 0.1698(3) 0.0598(17) Uani 0.605(3) 1 d D U P J 1
H58A H 0.940211 0.269461 0.179914 0.072 Uiso 0.605(3) 1 calc R U P J 1
H58B H 1.052424 0.289713 0.178904 0.072 Uiso 0.605(3) 1 calc R U P J 1
C59A C 0.9776(7) 0.3052(4) 0.1184(3) 0.0593(18) Uani 0.605(3) 1 d D U P J 1
H59A H 0.996975 0.271722 0.103222 0.071 Uiso 0.605(3) 1 calc R U P J 1
H59B H 1.026068 0.332248 0.108715 0.071 Uiso 0.605(3) 1 calc R U P J 1
C60A C 0.8069(7) 0.2771(4) 0.1038(5) 0.0596(19) Uani 0.605(3) 1 d D U P J 1
H60A H 0.825480 0.249428 0.080897 0.072 Uiso 0.605(3) 1 calc R U P J 1
H60B H 0.810373 0.261528 0.135716 0.072 Uiso 0.605(3) 1 calc R U P J 1
C61A C 0.7036(7) 0.2933(4) 0.0944(4) 0.0577(19) Uani 0.605(3) 1 d D U P J 1
H61A H 0.697713 0.309220 0.062658 0.069 Uiso 0.605(3) 1 calc R U P J 1
H61B H 0.658585 0.262713 0.096291 0.069 Uiso 0.605(3) 1 calc R U P J 1
C62A C 0.5983(7) 0.3606(4) 0.1010(4) 0.080(2) Uani 0.605(3) 1 d D U P J 1
H62A H 0.606219 0.350808 0.067474 0.097 Uiso 0.605(3) 1 calc R U P J 1
H62B H 0.533790 0.346470 0.111409 0.097 Uiso 0.605(3) 1 calc R U P J 1
C63A C 0.5923(6) 0.4101(3) 0.1027(3) 0.0662(18) Uani 0.605(3) 1 d D U P J 1
H63A H 0.522316 0.418374 0.109528 0.079 Uiso 0.605(3) 1 calc R U P J 1
H63B H 0.605411 0.422883 0.070336 0.079 Uiso 0.605(3) 1 calc R U P J 1
C64A C 0.5914(7) 0.4728(4) 0.1652(3) 0.0515(19) Uani 0.605(3) 1 d D U P J 1
H64A H 0.585323 0.507346 0.149480 0.062 Uiso 0.605(3) 1 calc R U P J 1
H64B H 0.523551 0.458343 0.166643 0.062 Uiso 0.605(3) 1 calc R U P J 1
C65A C 0.6148(5) 0.4849(3) 0.2122(2) 0.0466(14) Uani 0.605(3) 1 d D U P J 1
H65A H 0.572290 0.463748 0.233405 0.056 Uiso 0.605(3) 1 calc R U P J 1
H65B H 0.600071 0.522436 0.218090 0.056 Uiso 0.605(3) 1 calc R U P J 1
C66A C 0.8898(6) 0.3438(3) 0.0538(2) 0.0522(16) Uani 0.605(3) 1 d D U P J 1
H66A H 0.934697 0.321436 0.034878 0.063 Uiso 0.605(3) 1 calc R U P J 1
H66B H 0.824301 0.343130 0.038236 0.063 Uiso 0.605(3) 1 calc R U P J 1
C67A C 0.9249(9) 0.3947(4) 0.0528(4) 0.060(2) Uani 0.605(3) 1 d D U P J 1
H67A H 0.995940 0.393326 0.061064 0.072 Uiso 0.605(3) 1 calc R U P J 1
H67B H 0.920718 0.407108 0.019800 0.072 Uiso 0.605(3) 1 calc R U P J 1
N5A N 0.8799(6) 0.3205(3) 0.1006(2) 0.0509(17) Uani 0.605(3) 1 d D U P J 1
N6A N 0.7203(5) 0.4745(3) 0.2240(3) 0.0436(17) Uani 0.605(3) 1 d D U P J 1
O4A O 0.8821(4) 0.4326(2) 0.0808(2) 0.0447(13) Uani 0.605(3) 1 d D U P J 1
O5A O 0.9145(4) 0.4752(2) 0.17391(18) 0.0432(14) Uani 0.605(3) 1 d D U P J 1
O6A O 0.6437(4) 0.4388(2) 0.1302(2) 0.0500(14) Uani 0.605(3) 1 d D U P J 1
O7A O 0.7886(7) 0.3717(4) 0.2451(3) 0.0414(16) Uani 0.605(3) 1 d D U P J 1
O8A O 0.6805(5) 0.3304(3) 0.1295(2) 0.0637(18) Uani 0.605(3) 1 d D U P J 1
O9A O 0.9543(4) 0.3464(2) 0.1921(2) 0.0466(14) Uani 0.605(3) 1 d D U P J 1
C50B C 0.940(3) 0.4803(7) 0.0866(5) 0.049(2) Uani 0.395(3) 1 d D U P J 2
H50C H 0.878005 0.501233 0.085362 0.059 Uiso 0.395(3) 1 calc R U P J 2
H50D H 0.984741 0.489942 0.060584 0.059 Uiso 0.395(3) 1 calc R U P J 2
C51B C 0.9867(8) 0.4796(4) 0.1332(3) 0.0478(18) Uani 0.395(3) 1 d D U P J 2
H51C H 1.032631 0.509402 0.137912 0.057 Uiso 0.395(3) 1 calc R U P J 2
H51D H 1.020555 0.445932 0.139963 0.057 Uiso 0.395(3) 1 calc R U P J 2
C52B C 0.8755(8) 0.5236(4) 0.1870(4) 0.0443(18) Uani 0.395(3) 1 d D U P J 2
H52C H 0.847311 0.552873 0.168299 0.053 Uiso 0.395(3) 1 calc R U P J 2
H52D H 0.941374 0.534788 0.198360 0.053 Uiso 0.395(3) 1 calc R U P J 2
C53B C 0.8104(9) 0.5132(5) 0.2284(4) 0.043(2) Uani 0.395(3) 1 d D U P J 2
H53C H 0.850337 0.496185 0.253356 0.052 Uiso 0.395(3) 1 calc R U P J 2
H53D H 0.786982 0.547293 0.241008 0.052 Uiso 0.395(3) 1 calc R U P J 2
C54B C 0.6894(8) 0.4500(4) 0.2569(4) 0.0379(19) Uani 0.395(3) 1 d D U P J 2
H54C H 0.630821 0.430058 0.246059 0.045 Uiso 0.395(3) 1 calc R U P J 2
H54D H 0.667024 0.474370 0.281873 0.045 Uiso 0.395(3) 1 calc R U P J 2
C55B C 0.7591(8) 0.4125(4) 0.2781(3) 0.0394(18) Uani 0.395(3) 1 d D U P J 2
H55C H 0.819553 0.431202 0.288301 0.047 Uiso 0.395(3) 1 calc R U P J 2
H55D H 0.728759 0.395920 0.306171 0.047 Uiso 0.395(3) 1 calc R U P J 2
C56B C 0.8564(8) 0.3397(5) 0.2612(4) 0.052(2) Uani 0.395(3) 1 d D U P J 2
H56C H 0.837015 0.303143 0.253645 0.062 Uiso 0.395(3) 1 calc R U P J 2
H56D H 0.858219 0.342820 0.296034 0.062 Uiso 0.395(3) 1 calc R U P J 2
C57B C 0.9569(9) 0.3487(5) 0.2430(4) 0.042(3) Uani 0.395(3) 1 d D U P J 2
H57C H 0.990857 0.372706 0.265172 0.051 Uiso 0.395(3) 1 calc R U P J 2
H57D H 0.992418 0.314667 0.244169 0.051 Uiso 0.395(3) 1 calc R U P J 2
C58B C 1.0339(7) 0.3431(4) 0.1687(3) 0.0434(18) Uani 0.395(3) 1 d D U P J 2
H58C H 1.090966 0.329407 0.186708 0.052 Uiso 0.395(3) 1 calc R U P J 2
H58D H 1.058966 0.369614 0.146158 0.052 Uiso 0.395(3) 1 calc R U P J 2
C59B C 0.9885(9) 0.2989(4) 0.1416(5) 0.049(2) Uani 0.395(3) 1 d D U P J 2
H59C H 0.960378 0.272724 0.163664 0.058 Uiso 0.395(3) 1 calc R U P J 2
H59D H 1.039398 0.281312 0.122184 0.058 Uiso 0.395(3) 1 calc R U P J 2
C60B C 0.8390(10) 0.2777(6) 0.1031(8) 0.056(2) Uani 0.395(3) 1 d D U P J 2
H60C H 0.832154 0.257725 0.132924 0.068 Uiso 0.395(3) 1 calc R U P J 2
H60D H 0.866511 0.253525 0.079145 0.068 Uiso 0.395(3) 1 calc R U P J 2
C61B C 0.7397(10) 0.2950(6) 0.0876(6) 0.056(2) Uani 0.395(3) 1 d D U P J 2
H61C H 0.741596 0.302238 0.053307 0.067 Uiso 0.395(3) 1 calc R U P J 2
H61D H 0.692198 0.265952 0.092850 0.067 Uiso 0.395(3) 1 calc R U P J 2
C62B C 0.5892(9) 0.3459(5) 0.1239(5) 0.067(2) Uani 0.395(3) 1 d D U P J 2
H62C H 0.549265 0.337103 0.095804 0.081 Uiso 0.395(3) 1 calc R U P J 2
H62D H 0.571850 0.320955 0.149381 0.081 Uiso 0.395(3) 1 calc R U P J 2
C63B C 0.5703(10) 0.3916(5) 0.1368(6) 0.078(2) Uani 0.395(3) 1 d D U P J 2
H63C H 0.531220 0.406334 0.110446 0.093 Uiso 0.395(3) 1 calc R U P J 2
H63D H 0.522788 0.386885 0.163034 0.093 Uiso 0.395(3) 1 calc R U P J 2
C64B C 0.6043(12) 0.4837(4) 0.1545(5) 0.048(2) Uani 0.395(3) 1 d D U P J 2
H64C H 0.623660 0.501457 0.124870 0.057 Uiso 0.395(3) 1 calc R U P J 2
H64D H 0.533035 0.490280 0.159561 0.057 Uiso 0.395(3) 1 calc R U P J 2
C65B C 0.6534(8) 0.5045(4) 0.1892(4) 0.0443(18) Uani 0.395(3) 1 d D U P J 2
H65C H 0.602691 0.518951 0.210734 0.053 Uiso 0.395(3) 1 calc R U P J 2
H65D H 0.687589 0.535309 0.175387 0.053 Uiso 0.395(3) 1 calc R U P J 2
C66B C 0.9477(11) 0.3396(4) 0.0668(4) 0.061(2) Uani 0.395(3) 1 d D U P J 2
H66C H 1.016863 0.327213 0.064887 0.073 Uiso 0.395(3) 1 calc R U P J 2
H66D H 0.910948 0.321422 0.041421 0.073 Uiso 0.395(3) 1 calc R U P J 2
C67B C 0.9485(15) 0.3928(5) 0.0555(6) 0.059(2) Uani 0.395(3) 1 d D U P J 2
H67C H 1.015402 0.402041 0.044164 0.071 Uiso 0.395(3) 1 calc R U P J 2
H67D H 0.902173 0.398467 0.028925 0.071 Uiso 0.395(3) 1 calc R U P J 2
N5B N 0.9088(8) 0.3206(4) 0.1106(4) 0.049(2) Uani 0.395(3) 1 d D U P J 2
N6B N 0.7243(8) 0.4801(5) 0.2189(4) 0.042(2) Uani 0.395(3) 1 d D U P J 2
O4B O 0.9238(7) 0.4264(3) 0.0909(3) 0.052(2) Uani 0.395(3) 1 d D U P J 2
O5B O 0.8846(7) 0.4863(4) 0.1624(3) 0.052(2) Uani 0.395(3) 1 d D U P J 2
O6B O 0.6200(7) 0.4270(3) 0.1492(4) 0.064(2) Uani 0.395(3) 1 d D U P J 2
O7B O 0.7839(11) 0.3732(6) 0.2443(4) 0.043(2) Uani 0.395(3) 1 d D U P J 2
O8B O 0.7054(7) 0.3405(4) 0.1115(4) 0.060(2) Uani 0.395(3) 1 d D U P J 2
O9B O 0.9674(6) 0.3679(3) 0.2005(3) 0.0379(18) Uani 0.395(3) 1 d D U P J 2


_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
B1 N1 1.571(5) . ?
B1 N2 1.573(5) . ?
B1 C17 1.620(5) . ?
B1 C11 1.633(5) . ?
C1 O1 1.174(4) . ?
C1 Mn1 1.791(4) . ?
C2 O2 1.168(5) . ?
C2 Mn1 1.778(4) . ?
C3 O3 1.166(5) . ?
C3 Mn1 1.795(4) . ?
C4 N1 1.358(4) . ?
C4 N3 1.372(4) . ?
C4 Mn1 2.080(3) . ?
C5 C6 1.334(5) . ?
C5 N3 1.390(5) . ?
C5 H5 0.9500 . ?
C6 N1 1.385(4) . ?
C6 H6 0.9500 . ?
C7 N3 1.494(4) . ?
C7 C9 1.518(5) . ?
C7 C8 1.527(5) . ?
C7 C10 1.533(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.393(5) . ?
C11 C16 1.396(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(5) . ?
C17 C18 1.390(5) . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N2 1.368(4) . ?
C23 N4 1.382(4) . ?
C23 Mn1 2.067(4) . ?
C24 C25 1.347(5) . ?
C24 N2 1.375(4) . ?
C24 H24 0.9500 . ?
C25 N4 1.386(5) . ?
C25 H25 0.9500 . ?
C26A C29A 1.45(4) . ?
C26A C28A 1.47(3) . ?
C26A C27A 1.48(4) . ?
C26A N4 1.50(4) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C26B N4 1.514(15) . ?
C26B C28B 1.529(13) . ?
C26B C27B 1.548(14) . ?
C26B C29B 1.560(17) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
Na1 O5A 2.442(6) . ?
Na1 O5B 2.445(9) . ?
Na1 O8B 2.456(9) . ?
Na1 O7B 2.523(13) . ?
Na1 O7A 2.547(8) . ?
Na1 O9A 2.556(6) . ?
Na1 O9B 2.566(8) . ?
Na1 O4B 2.581(8) . ?
Na1 O4A 2.581(6) . ?
Na1 O6A 2.592(5) . ?
Na1 O8A 2.607(6) . ?
Na1 O6B 2.673(10) . ?
C50A O4A 1.391(11) . ?
C50A C51A 1.418(13) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A O5A 1.552(8) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A O5A 1.445(8) . ?
C52A C53A 1.518(9) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A N6A 1.488(8) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A N6A 1.498(9) . ?
C54A C55A 1.504(8) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A O7A 1.428(8) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A O7A 1.454(10) . ?
C56A C57A 1.526(9) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A O9A 1.414(9) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A O9A 1.429(9) . ?
C58A C59A 1.468(10) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A N5A 1.469(10) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.483(10) . ?
C60A N5A 1.485(10) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A O8A 1.407(9) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.262(10) . ?
C62A O8A 1.575(10) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A O6A 1.276(8) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C65A 1.404(9) . ?
C64A O6A 1.495(9) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A N6A 1.491(9) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A C67A 1.380(10) . ?
C66A N5A 1.461(9) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C67A O4A 1.377(9) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C50B O4B 1.392(14) . ?
C50B C51B 1.467(19) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B O5B 1.621(12) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B O5B 1.186(11) . ?
C52B C53B 1.493(12) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B N6B 1.464(12) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B N6B 1.404(12) . ?
C54B C55B 1.470(11) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B O7B 1.426(13) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B O7B 1.385(12) . ?
C56B C57B 1.473(13) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B O9B 1.311(12) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B O9B 1.422(11) . ?
C58B C59B 1.491(13) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B N5B 1.498(13) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B N5B 1.459(13) . ?
C60B C61B 1.482(14) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B O8B 1.421(12) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.245(14) . ?
C62B O8B 1.618(13) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B O6B 1.179(12) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.298(13) . ?
C64B O6B 1.465(12) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B N6B 1.421(12) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B C67B 1.391(14) . ?
C66B N5B 1.432(12) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B O4B 1.361(13) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?

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
N1 B1 N2 105.8(3) . . ?
N1 B1 C17 111.0(3) . . ?
N2 B1 C17 111.8(3) . . ?
N1 B1 C11 109.6(3) . . ?
N2 B1 C11 107.8(3) . . ?
C17 B1 C11 110.7(3) . . ?
O1 C1 Mn1 173.2(3) . . ?
O2 C2 Mn1 178.5(3) . . ?
O3 C3 Mn1 175.9(4) . . ?
N1 C4 N3 105.4(3) . . ?
N1 C4 Mn1 115.7(2) . . ?
N3 C4 Mn1 137.8(2) . . ?
C6 C5 N3 106.9(3) . . ?
C6 C5 H5 126.6 . . ?
N3 C5 H5 126.6 . . ?
C5 C6 N1 108.3(3) . . ?
C5 C6 H6 125.9 . . ?
N1 C6 H6 125.9 . . ?
N3 C7 C9 111.0(3) . . ?
N3 C7 C8 107.8(3) . . ?
C9 C7 C8 111.3(4) . . ?
N3 C7 C10 109.7(3) . . ?
C9 C7 C10 107.7(3) . . ?
C8 C7 C10 109.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 115.8(3) . . ?
C12 C11 B1 122.4(3) . . ?
C16 C11 B1 121.8(3) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 122.6(3) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
C22 C17 C18 115.7(4) . . ?
C22 C17 B1 121.3(3) . . ?
C18 C17 B1 122.6(3) . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 122.6(4) . . ?
C21 C22 H22 118.7 . . ?
C17 C22 H22 118.7 . . ?
N2 C23 N4 104.4(3) . . ?
N2 C23 Mn1 116.5(2) . . ?
N4 C23 Mn1 138.6(2) . . ?
C25 C24 N2 107.9(3) . . ?
C25 C24 H24 126.1 . . ?
N2 C24 H24 126.1 . . ?
C24 C25 N4 106.9(3) . . ?
C24 C25 H25 126.5 . . ?
N4 C25 H25 126.5 . . ?
C29A C26A C28A 111(3) . . ?
C29A C26A C27A 104(3) . . ?
C28A C26A C27A 113(3) . . ?
C29A C26A N4 106(3) . . ?
C28A C26A N4 116(2) . . ?
C27A C26A N4 106(3) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
N4 C26B C28B 107.6(9) . . ?
N4 C26B C27B 111.4(11) . . ?
C28B C26B C27B 107.3(9) . . ?
N4 C26B C29B 108.8(12) . . ?
C28B C26B C29B 108.3(12) . . ?
C27B C26B C29B 113.2(12) . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C2 Mn1 C1 96.92(17) . . ?
C2 Mn1 C3 87.0(2) . . ?
C1 Mn1 C3 93.55(17) . . ?
C2 Mn1 C23 153.28(15) . . ?
C1 Mn1 C23 109.78(16) . . ?
C3 Mn1 C23 90.09(18) . . ?
C2 Mn1 C4 85.70(15) . . ?
C1 Mn1 C4 112.09(15) . . ?
C3 Mn1 C4 154.00(16) . . ?
C23 Mn1 C4 85.36(13) . . ?
C4 N1 C6 109.6(3) . . ?
C4 N1 B1 125.0(3) . . ?
C6 N1 B1 125.4(3) . . ?
C23 N2 C24 110.6(3) . . ?
C23 N2 B1 124.2(3) . . ?
C24 N2 B1 125.3(3) . . ?
C4 N3 C5 109.8(3) . . ?
C4 N3 C7 127.4(3) . . ?
C5 N3 C7 122.2(3) . . ?
C23 N4 C25 110.2(3) . . ?
C23 N4 C26A 136.5(16) . . ?
C25 N4 C26A 112.9(15) . . ?
O5B Na1 O8B 144.0(3) . . ?
O5B Na1 O7B 105.0(4) . . ?
O8B Na1 O7B 107.0(5) . . ?
O5A Na1 O7A 96.8(3) . . ?
O5A Na1 O9A 84.52(19) . . ?
O7A Na1 O9A 65.9(2) . . ?
O5B Na1 O9B 85.1(3) . . ?
O8B Na1 O9B 122.8(3) . . ?
O7B Na1 O9B 66.3(3) . . ?
O5B Na1 O4B 62.0(3) . . ?
O8B Na1 O4B 95.3(3) . . ?
O7B Na1 O4B 150.5(4) . . ?
O9B Na1 O4B 85.5(3) . . ?
O5A Na1 O4A 70.12(18) . . ?
O7A Na1 O4A 163.0(3) . . ?
O9A Na1 O4A 101.11(18) . . ?
O5A Na1 O6A 104.44(18) . . ?
O7A Na1 O6A 108.5(2) . . ?
O9A Na1 O6A 170.22(19) . . ?
O4A Na1 O6A 85.86(18) . . ?
O5A Na1 O8A 167.7(2) . . ?
O7A Na1 O8A 93.1(3) . . ?
O9A Na1 O8A 106.3(2) . . ?
O4A Na1 O8A 101.4(2) . . ?
O6A Na1 O8A 65.25(19) . . ?
O5B Na1 O6B 99.4(3) . . ?
O8B Na1 O6B 63.5(3) . . ?
O7B Na1 O6B 92.4(4) . . ?
O9B Na1 O6B 158.6(3) . . ?
O4B Na1 O6B 115.1(3) . . ?
O4A C50A C51A 120.8(12) . . ?
O4A C50A H50A 107.1 . . ?
C51A C50A H50A 107.1 . . ?
O4A C50A H50B 107.1 . . ?
C51A C50A H50B 107.1 . . ?
H50A C50A H50B 106.8 . . ?
C50A C51A O5A 109.8(7) . . ?
C50A C51A H51A 109.7 . . ?
O5A C51A H51A 109.7 . . ?
C50A C51A H51B 109.7 . . ?
O5A C51A H51B 109.7 . . ?
H51A C51A H51B 108.2 . . ?
O5A C52A C53A 124.1(6) . . ?
O5A C52A H52A 106.3 . . ?
C53A C52A H52A 106.3 . . ?
O5A C52A H52B 106.3 . . ?
C53A C52A H52B 106.3 . . ?
H52A C52A H52B 106.4 . . ?
N6A C53A C52A 107.5(6) . . ?
N6A C53A H53A 110.2 . . ?
C52A C53A H53A 110.2 . . ?
N6A C53A H53B 110.2 . . ?
C52A C53A H53B 110.2 . . ?
H53A C53A H53B 108.5 . . ?
N6A C54A C55A 107.5(6) . . ?
N6A C54A H54A 110.2 . . ?
C55A C54A H54A 110.2 . . ?
N6A C54A H54B 110.2 . . ?
C55A C54A H54B 110.2 . . ?
H54A C54A H54B 108.5 . . ?
O7A C55A C54A 111.8(7) . . ?
O7A C55A H55A 109.3 . . ?
C54A C55A H55A 109.3 . . ?
O7A C55A H55B 109.3 . . ?
C54A C55A H55B 109.3 . . ?
H55A C55A H55B 107.9 . . ?
O7A C56A C57A 103.2(6) . . ?
O7A C56A H56A 111.1 . . ?
C57A C56A H56A 111.1 . . ?
O7A C56A H56B 111.1 . . ?
C57A C56A H56B 111.1 . . ?
H56A C56A H56B 109.1 . . ?
O9A C57A C56A 114.5(7) . . ?
O9A C57A H57A 108.6 . . ?
C56A C57A H57A 108.6 . . ?
O9A C57A H57B 108.6 . . ?
C56A C57A H57B 108.6 . . ?
H57A C57A H57B 107.6 . . ?
O9A C58A C59A 109.0(6) . . ?
O9A C58A H58A 109.9 . . ?
C59A C58A H58A 109.9 . . ?
O9A C58A H58B 109.9 . . ?
C59A C58A H58B 109.9 . . ?
H58A C58A H58B 108.3 . . ?
C58A C59A N5A 115.0(7) . . ?
C58A C59A H59A 108.5 . . ?
N5A C59A H59A 108.5 . . ?
C58A C59A H59B 108.5 . . ?
N5A C59A H59B 108.5 . . ?
H59A C59A H59B 107.5 . . ?
C61A C60A N5A 114.3(7) . . ?
C61A C60A H60A 108.7 . . ?
N5A C60A H60A 108.7 . . ?
C61A C60A H60B 108.7 . . ?
N5A C60A H60B 108.7 . . ?
H60A C60A H60B 107.6 . . ?
O8A C61A C60A 105.6(8) . . ?
O8A C61A H61A 110.6 . . ?
C60A C61A H61A 110.6 . . ?
O8A C61A H61B 110.6 . . ?
C60A C61A H61B 110.6 . . ?
H61A C61A H61B 108.7 . . ?
C63A C62A O8A 120.9(7) . . ?
C63A C62A H62A 107.1 . . ?
O8A C62A H62A 107.1 . . ?
C63A C62A H62B 107.1 . . ?
O8A C62A H62B 107.1 . . ?
H62A C62A H62B 106.8 . . ?
C62A C63A O6A 124.0(8) . . ?
C62A C63A H63A 106.3 . . ?
O6A C63A H63A 106.3 . . ?
C62A C63A H63B 106.3 . . ?
O6A C63A H63B 106.3 . . ?
H63A C63A H63B 106.4 . . ?
C65A C64A O6A 130.6(7) . . ?
C65A C64A H64A 104.6 . . ?
O6A C64A H64A 104.6 . . ?
C65A C64A H64B 104.6 . . ?
O6A C64A H64B 104.6 . . ?
H64A C64A H64B 105.7 . . ?
C64A C65A N6A 112.9(7) . . ?
C64A C65A H65A 109.0 . . ?
N6A C65A H65A 109.0 . . ?
C64A C65A H65B 109.0 . . ?
N6A C65A H65B 109.0 . . ?
H65A C65A H65B 107.8 . . ?
C67A C66A N5A 115.4(7) . . ?
C67A C66A H66A 108.4 . . ?
N5A C66A H66A 108.4 . . ?
C67A C66A H66B 108.4 . . ?
N5A C66A H66B 108.4 . . ?
H66A C66A H66B 107.5 . . ?
O4A C67A C66A 120.0(9) . . ?
O4A C67A H67A 107.3 . . ?
C66A C67A H67A 107.3 . . ?
O4A C67A H67B 107.3 . . ?
C66A C67A H67B 107.3 . . ?
H67A C67A H67B 106.9 . . ?
C66A N5A C59A 109.7(7) . . ?
C66A N5A C60A 114.6(7) . . ?
C59A N5A C60A 112.5(7) . . ?
C66A N5A Na1 106.6(4) . . ?
C59A N5A Na1 107.3(5) . . ?
C60A N5A Na1 105.7(6) . . ?
C53A N6A C65A 108.7(6) . . ?
C53A N6A C54A 109.8(6) . . ?
C65A N6A C54A 107.1(6) . . ?
C53A N6A Na1 108.4(5) . . ?
C65A N6A Na1 111.8(5) . . ?
C54A N6A Na1 111.1(4) . . ?
C67A O4A C50A 117.6(10) . . ?
C67A O4A Na1 115.3(6) . . ?
C50A O4A Na1 109.6(5) . . ?
C52A O5A C51A 103.4(5) . . ?
C52A O5A Na1 116.8(4) . . ?
C51A O5A Na1 108.8(4) . . ?
C63A O6A C64A 118.6(7) . . ?
C63A O6A Na1 116.3(5) . . ?
C64A O6A Na1 115.1(4) . . ?
C55A O7A C56A 114.0(7) . . ?
C55A O7A Na1 117.9(5) . . ?
C56A O7A Na1 112.4(6) . . ?
C61A O8A C62A 97.0(7) . . ?
C61A O8A Na1 122.0(5) . . ?
C62A O8A Na1 108.1(5) . . ?
C57A O9A C58A 102.1(6) . . ?
C57A O9A Na1 114.1(5) . . ?
C58A O9A Na1 120.0(5) . . ?
O4B C50B C51B 88.6(12) . . ?
O4B C50B H50C 113.9 . . ?
C51B C50B H50C 113.9 . . ?
O4B C50B H50D 113.9 . . ?
C51B C50B H50D 113.9 . . ?
H50C C50B H50D 111.1 . . ?
C50B C51B O5B 95.0(14) . . ?
C50B C51B H51C 112.7 . . ?
O5B C51B H51C 112.7 . . ?
C50B C51B H51D 112.7 . . ?
O5B C51B H51D 112.7 . . ?
H51C C51B H51D 110.2 . . ?
O5B C52B C53B 112.4(10) . . ?
O5B C52B H52C 109.1 . . ?
C53B C52B H52C 109.1 . . ?
O5B C52B H52D 109.1 . . ?
C53B C52B H52D 109.1 . . ?
H52C C52B H52D 107.8 . . ?
N6B C53B C52B 115.3(10) . . ?
N6B C53B H53C 108.4 . . ?
C52B C53B H53C 108.4 . . ?
N6B C53B H53D 108.4 . . ?
C52B C53B H53D 108.4 . . ?
H53C C53B H53D 107.5 . . ?
N6B C54B C55B 116.9(9) . . ?
N6B C54B H54C 108.1 . . ?
C55B C54B H54C 108.1 . . ?
N6B C54B H54D 108.1 . . ?
C55B C54B H54D 108.1 . . ?
H54C C54B H54D 107.3 . . ?
O7B C55B C54B 109.3(9) . . ?
O7B C55B H55C 109.8 . . ?
C54B C55B H55C 109.8 . . ?
O7B C55B H55D 109.8 . . ?
C54B C55B H55D 109.8 . . ?
H55C C55B H55D 108.3 . . ?
O7B C56B C57B 116.0(11) . . ?
O7B C56B H56C 108.3 . . ?
C57B C56B H56C 108.3 . . ?
O7B C56B H56D 108.3 . . ?
C57B C56B H56D 108.3 . . ?
H56C C56B H56D 107.4 . . ?
O9B C57B C56B 118.7(11) . . ?
O9B C57B H57C 107.6 . . ?
C56B C57B H57C 107.6 . . ?
O9B C57B H57D 107.6 . . ?
C56B C57B H57D 107.6 . . ?
H57C C57B H57D 107.1 . . ?
O9B C58B C59B 113.6(9) . . ?
O9B C58B H58C 108.9 . . ?
C59B C58B H58C 108.9 . . ?
O9B C58B H58D 108.9 . . ?
C59B C58B H58D 108.9 . . ?
H58C C58B H58D 107.7 . . ?
C58B C59B N5B 108.8(9) . . ?
C58B C59B H59C 109.9 . . ?
N5B C59B H59C 109.9 . . ?
C58B C59B H59D 109.9 . . ?
N5B C59B H59D 109.9 . . ?
H59C C59B H59D 108.3 . . ?
N5B C60B C61B 114.2(11) . . ?
N5B C60B H60C 108.7 . . ?
C61B C60B H60C 108.7 . . ?
N5B C60B H60D 108.7 . . ?
C61B C60B H60D 108.7 . . ?
H60C C60B H60D 107.6 . . ?
O8B C61B C60B 113.4(11) . . ?
O8B C61B H61C 108.9 . . ?
C60B C61B H61C 108.9 . . ?
O8B C61B H61D 108.9 . . ?
C60B C61B H61D 108.9 . . ?
H61C C61B H61D 107.7 . . ?
C63B C62B O8B 110.1(11) . . ?
C63B C62B H62C 109.6 . . ?
O8B C62B H62C 109.6 . . ?
C63B C62B H62D 109.6 . . ?
O8B C62B H62D 109.6 . . ?
H62C C62B H62D 108.1 . . ?
O6B C63B C62B 133.1(14) . . ?
O6B C63B H63C 103.9 . . ?
C62B C63B H63C 103.9 . . ?
O6B C63B H63D 103.9 . . ?
C62B C63B H63D 103.9 . . ?
H63C C63B H63D 105.4 . . ?
C65B C64B O6B 113.9(10) . . ?
C65B C64B H64C 108.8 . . ?
O6B C64B H64C 108.8 . . ?
C65B C64B H64D 108.8 . . ?
O6B C64B H64D 108.8 . . ?
H64C C64B H64D 107.7 . . ?
C64B C65B N6B 128.0(10) . . ?
C64B C65B H65C 105.3 . . ?
N6B C65B H65C 105.3 . . ?
C64B C65B H65D 105.3 . . ?
N6B C65B H65D 105.3 . . ?
H65C C65B H65D 106.0 . . ?
C67B C66B N5B 122.1(11) . . ?
C67B C66B H66C 106.8 . . ?
N5B C66B H66C 106.8 . . ?
C67B C66B H66D 106.8 . . ?
N5B C66B H66D 106.8 . . ?
H66C C66B H66D 106.6 . . ?
O4B C67B C66B 116.0(13) . . ?
O4B C67B H67C 108.3 . . ?
C66B C67B H67C 108.3 . . ?
O4B C67B H67D 108.3 . . ?
C66B C67B H67D 108.3 . . ?
H67C C67B H67D 107.4 . . ?
C66B N5B C60B 111.4(12) . . ?
C66B N5B C59B 111.6(10) . . ?
C60B N5B C59B 106.1(10) . . ?
C66B N5B Na1 111.6(7) . . ?
C60B N5B Na1 107.1(9) . . ?
C59B N5B Na1 108.8(7) . . ?
C54B N6B C65B 117.9(10) . . ?
C54B N6B C53B 116.1(10) . . ?
C65B N6B C53B 113.3(10) . . ?
C54B N6B Na1 101.1(7) . . ?
C65B N6B Na1 103.5(7) . . ?
C53B N6B Na1 101.6(7) . . ?
C67B O4B C50B 121.1(12) . . ?
C67B O4B Na1 122.2(8) . . ?
C50B O4B Na1 115.0(12) . . ?
C52B O5B C51B 118.3(9) . . ?
C52B O5B Na1 134.9(7) . . ?
C51B O5B Na1 104.1(6) . . ?
C63B O6B C64B 134.5(12) . . ?
C63B O6B Na1 112.1(9) . . ?
C64B O6B Na1 113.0(8) . . ?
C56B O7B C55B 111.4(11) . . ?
C56B O7B Na1 113.3(8) . . ?
C55B O7B Na1 119.4(9) . . ?
C61B O8B C62B 119.4(9) . . ?
C61B O8B Na1 124.8(7) . . ?
C62B O8B Na1 112.6(6) . . ?
C57B O9B C58B 119.1(9) . . ?
C57B O9B Na1 116.3(7) . . ?
C58B O9B Na1 112.2(6) . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.059



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_220808RAL_AK_492_Li_100K_a
_database_code_depnum_ccdc_archive 'CCDC 2203156'
loop_
_audit_author_name
_audit_author_address
'Denis M. Spasyuk'
;Canadian Light Source
Canada
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H52 Li2 O12, 2(C29 H33 B Mn N3 O4), 2(C29 H32 B Mn N4 O3), 2(C12 H23 Li O6)'
_chemical_formula_sum            'C41 H57 B Li Mn N3.50 O9.50'
_chemical_formula_weight         823.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9034(2)
_cell_length_b                   14.60290(10)
_cell_length_c                   22.1759(3)
_cell_angle_alpha                71.4020(10)
_cell_angle_beta                 88.9850(10)
_cell_angle_gamma                89.7190(10)
_cell_volume                     4266.59(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    16890
_cell_measurement_theta_min      3.5730
_cell_measurement_theta_max      60.8400

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1746
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.987
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_T_max  1.0454
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172499
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_theta_min         3.179
_diffrn_reflns_theta_max         71.187
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16062
_reflns_number_gt                14409
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (HÃ1/4bschle, 2011)'
_computing_publication_material  'Linxtl  6.0.1'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1391P)²+9.1936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16062
_refine_ls_number_parameters     1269
_refine_ls_number_restraints     1691
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2446
_refine_ls_wR_factor_gt          0.2386
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_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
B1 B 0.4885(4) 0.0259(3) 0.6883(2) 0.0293(9) Uani 1 1 d . . . . .
B2 B -0.0125(4) 0.5101(3) 0.8000(2) 0.0357(10) Uani 1 1 d . . . . .
C1 C 0.5304(3) -0.1078(3) 0.79345(19) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.4245(3) -0.1541(3) 0.7328(2) 0.0321(9) Uani 1 1 d . . . . .
H2 H 0.384722 -0.152410 0.698044 0.039 Uiso 1 1 calc R U . . .
C3 C 0.4362(3) -0.2300(3) 0.7863(2) 0.0344(9) Uani 1 1 d . . . . .
H3 H 0.405434 -0.291098 0.796366 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5320(4) -0.2640(3) 0.8884(2) 0.0375(10) Uani 1 1 d . . . . .
C5 C 0.4873(5) -0.3651(3) 0.9034(3) 0.0527(13) Uani 1 1 d . . . . .
H5A H 0.417036 -0.360083 0.904872 0.079 Uiso 1 1 calc R U . . .
H5B H 0.510003 -0.406761 0.944630 0.079 Uiso 1 1 calc R U . . .
H5C H 0.506372 -0.392913 0.870153 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6401(4) -0.2738(3) 0.8906(2) 0.0430(11) Uani 1 1 d . . . . .
H6A H 0.662602 -0.300002 0.857284 0.064 Uiso 1 1 calc R U . . .
H6B H 0.658698 -0.317578 0.932303 0.064 Uiso 1 1 calc R U . . .
H6C H 0.669307 -0.210230 0.883648 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4922(4) -0.2184(4) 0.9371(2) 0.0489(12) Uani 1 1 d . . . . .
H7A H 0.512765 -0.150816 0.925156 0.073 Uiso 1 1 calc R U . . .
H7B H 0.516589 -0.253887 0.979375 0.073 Uiso 1 1 calc R U . . .
H7C H 0.421752 -0.221537 0.938081 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5121(3) 0.0852(3) 0.78537(19) 0.0279(8) Uani 1 1 d . . . . .
C9 C 0.4074(3) 0.1746(3) 0.71415(19) 0.0300(8) Uani 1 1 d . . . . .
H9 H 0.370672 0.197959 0.676629 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4086(3) 0.2117(3) 0.76185(19) 0.0298(8) Uani 1 1 d . . . . .
H10 H 0.372441 0.265459 0.764910 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4885(4) 0.1715(3) 0.8692(2) 0.0390(10) Uani 1 1 d . . . . .
C12 C 0.4206(5) 0.2502(4) 0.8761(2) 0.0523(13) Uani 1 1 d . . . . .
H12A H 0.438785 0.312310 0.844933 0.079 Uiso 1 1 calc R U . . .
H12B H 0.425014 0.254554 0.919138 0.079 Uiso 1 1 calc R U . . .
H12C H 0.354437 0.234208 0.868606 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5919(4) 0.2023(4) 0.8727(3) 0.0506(12) Uani 1 1 d . . . . .
H13A H 0.635146 0.148235 0.874753 0.076 Uiso 1 1 calc R U . . .
H13B H 0.599506 0.221535 0.910886 0.076 Uiso 1 1 calc R U . . .
H13C H 0.607864 0.257056 0.834856 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4646(4) 0.0786(4) 0.9225(2) 0.0481(12) Uani 1 1 d . . . . .
H14A H 0.395219 0.066605 0.923597 0.072 Uiso 1 1 calc R U . . .
H14B H 0.484047 0.084870 0.963253 0.072 Uiso 1 1 calc R U . . .
H14C H 0.499210 0.024573 0.914914 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5934(3) 0.0452(3) 0.65457(19) 0.0298(8) Uani 1 1 d . . . . .
C16 C 0.6482(3) -0.0281(3) 0.6432(2) 0.0330(9) Uani 1 1 d . . . . .
H16 H 0.624115 -0.092290 0.657833 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7360(3) -0.0110(3) 0.6115(2) 0.0386(10) Uani 1 1 d . . . . .
H17 H 0.771874 -0.063500 0.606100 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7719(4) 0.0812(4) 0.5877(2) 0.0418(10) Uani 1 1 d . . . . .
H18 H 0.832075 0.093042 0.565707 0.050 Uiso 1 1 calc R U . . .
C19 C 0.7190(4) 0.1562(4) 0.5964(2) 0.0458(11) Uani 1 1 d . . . . .
H19 H 0.742683 0.220456 0.579904 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6318(4) 0.1385(3) 0.6289(2) 0.0382(10) Uani 1 1 d . . . . .
H20 H 0.596571 0.191495 0.634107 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4032(3) 0.0400(3) 0.63559(19) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.4257(4) 0.0491(4) 0.5716(2) 0.0410(10) Uani 1 1 d . . . . .
H22 H 0.491075 0.047226 0.558872 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3536(4) 0.0609(4) 0.5268(2) 0.0511(12) Uani 1 1 d . . . . .
H23 H 0.370588 0.066606 0.484115 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2584(4) 0.0645(4) 0.5435(2) 0.0467(11) Uani 1 1 d . . . . .
H24 H 0.209767 0.072901 0.512632 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2341(4) 0.0555(3) 0.6064(2) 0.0409(10) Uani 1 1 d . . . . .
H25 H 0.168735 0.057867 0.618947 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3061(3) 0.0431(3) 0.6501(2) 0.0343(9) Uani 1 1 d . . . . .
H26 H 0.288137 0.036387 0.692797 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7025(3) 0.0965(3) 0.7794(2) 0.0386(10) Uani 1 1 d . . . . .
C28 C 0.6626(3) -0.0388(3) 0.8892(2) 0.0355(9) Uani 1 1 d . . . . .
C29 C 0.7236(3) -0.0753(3) 0.7846(2) 0.0347(9) Uani 1 1 d . . . . .
C30 C 0.0274(3) 0.4416(3) 0.7080(2) 0.0318(8) Uani 1 1 d . . . . .
H30 H -0.020588 0.485784 0.680111 0.038 Uiso 1 1 calc R U . . .
C31 C -0.0764(4) 0.3512(3) 0.7821(2) 0.0424(11) Uani 1 1 d . . . . .
H31 H -0.114927 0.329298 0.819773 0.051 Uiso 1 1 calc R U . . .
C32 C -0.0647(3) 0.3059(3) 0.7385(2) 0.0393(10) Uani 1 1 d . . . . .
H32 H -0.093866 0.246906 0.739152 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0273(5) 0.3334(4) 0.6356(2) 0.0556(13) Uani 1 1 d D . . . .
C34A C -0.0299(12) 0.2446(9) 0.6326(13) 0.063(4) Uani 0.597(10) 1 d D U P A 1
H34A H -0.011032 0.187585 0.667747 0.094 Uiso 0.597(10) 1 calc R U P A 1
H34B H -0.016188 0.233473 0.592008 0.094 Uiso 0.597(10) 1 calc R U P A 1
H34C H -0.098929 0.256347 0.636213 0.094 Uiso 0.597(10) 1 calc R U P A 1
C35A C 0.1345(7) 0.3134(8) 0.6357(8) 0.071(3) Uani 0.597(10) 1 d D U P A 1
H35A H 0.168828 0.373118 0.612668 0.106 Uiso 0.597(10) 1 calc R U P A 1
H35B H 0.147264 0.264536 0.614876 0.106 Uiso 0.597(10) 1 calc R U P A 1
H35C H 0.156674 0.289649 0.679694 0.106 Uiso 0.597(10) 1 calc R U P A 1
C36A C -0.0010(10) 0.4217(7) 0.5786(5) 0.067(3) Uani 0.597(10) 1 d D U P A 1
H36A H -0.070650 0.431814 0.579836 0.100 Uiso 0.597(10) 1 calc R U P A 1
H36B H 0.017207 0.410160 0.538789 0.100 Uiso 0.597(10) 1 calc R U P A 1
H36C H 0.032478 0.479251 0.581183 0.100 Uiso 0.597(10) 1 calc R U P A 1
C34B C -0.0453(18) 0.2623(16) 0.6270(19) 0.053(4) Uani 0.403(10) 1 d D U P A 2
H34D H -0.039837 0.201134 0.661730 0.079 Uiso 0.403(10) 1 calc R U P A 2
H34E H -0.032944 0.251129 0.586225 0.079 Uiso 0.403(10) 1 calc R U P A 2
H34F H -0.110244 0.288498 0.627340 0.079 Uiso 0.403(10) 1 calc R U P A 2
C35B C 0.1290(13) 0.2778(14) 0.6557(9) 0.059(4) Uani 0.403(10) 1 d D U P A 2
H35D H 0.178993 0.324825 0.655748 0.088 Uiso 0.403(10) 1 calc R U P A 2
H35E H 0.146825 0.244367 0.625241 0.088 Uiso 0.403(10) 1 calc R U P A 2
H35F H 0.122456 0.230572 0.698412 0.088 Uiso 0.403(10) 1 calc R U P A 2
C36B C 0.0480(11) 0.4121(11) 0.5730(7) 0.042(3) Uani 0.403(10) 1 d D U P A 2
H36D H -0.004432 0.414754 0.543553 0.062 Uiso 0.403(10) 1 calc R U P A 2
H36E H 0.108591 0.397838 0.554538 0.062 Uiso 0.403(10) 1 calc R U P A 2
H36F H 0.053283 0.474428 0.580519 0.062 Uiso 0.403(10) 1 calc R U P A 2
C37 C 0.0371(3) 0.6409(3) 0.69418(19) 0.0307(8) Uani 1 1 d . . . . .
C38 C -0.0713(3) 0.6903(3) 0.7547(2) 0.0344(9) Uani 1 1 d . . . . .
H38 H -0.113257 0.689287 0.789131 0.041 Uiso 1 1 calc R U . . .
C39 C -0.0534(3) 0.7666(3) 0.7025(2) 0.0344(9) Uani 1 1 d . . . . .
H39 H -0.081174 0.829092 0.693001 0.041 Uiso 1 1 calc R U . . .
C40 C 0.0493(4) 0.8010(3) 0.6016(2) 0.0409(10) Uani 1 1 d . . . . .
C41 C 0.0060(4) 0.9021(4) 0.5881(3) 0.0532(13) Uani 1 1 d . . . . .
H41A H -0.064324 0.897847 0.588157 0.080 Uiso 1 1 calc R U . . .
H41B H 0.028934 0.943858 0.546341 0.080 Uiso 1 1 calc R U . . .
H41C H 0.025714 0.929391 0.620985 0.080 Uiso 1 1 calc R U . . .
C42 C 0.1577(4) 0.8100(3) 0.6012(2) 0.0434(11) Uani 1 1 d . . . . .
H42A H 0.176957 0.832024 0.636601 0.065 Uiso 1 1 calc R U . . .
H42B H 0.179412 0.856764 0.560900 0.065 Uiso 1 1 calc R U . . .
H42C H 0.186931 0.746921 0.605915 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0149(5) 0.7595(5) 0.5505(2) 0.0663(18) Uani 1 1 d . . . . .
H43A H 0.038555 0.693135 0.559808 0.100 Uiso 1 1 calc R U . . .
H43B H 0.039756 0.799183 0.508770 0.100 Uiso 1 1 calc R U . . .
H43C H -0.055554 0.759451 0.550199 0.100 Uiso 1 1 calc R U . . .
C44 C 0.0898(4) 0.4955(3) 0.8367(2) 0.0394(10) Uani 1 1 d . . . . .
C45 C 0.1280(4) 0.4035(4) 0.8660(2) 0.0472(11) Uani 1 1 d . . . . .
H45 H 0.094668 0.348425 0.863132 0.057 Uiso 1 1 calc R U . . .
C46 C 0.2135(5) 0.3907(5) 0.8992(3) 0.0572(14) Uani 1 1 d . . . . .
H46 H 0.237948 0.327359 0.918358 0.069 Uiso 1 1 calc R U . . .
C47 C 0.2631(4) 0.4691(5) 0.9045(3) 0.0561(13) Uani 1 1 d . . . . .
H47 H 0.322184 0.460270 0.926463 0.067 Uiso 1 1 calc R U . . .
C48 C 0.2254(4) 0.5619(5) 0.8772(3) 0.0564(13) Uani 1 1 d . . . . .
H48 H 0.258292 0.616673 0.880984 0.068 Uiso 1 1 calc R U . . .
C49 C 0.1402(4) 0.5731(4) 0.8448(2) 0.0485(12) Uani 1 1 d . . . . .
H49 H 0.114613 0.636295 0.827244 0.058 Uiso 1 1 calc R U . . .
C50 C -0.1025(4) 0.4992(3) 0.8504(2) 0.0399(10) Uani 1 1 d . . . . .
C51 C -0.1971(4) 0.4841(3) 0.8369(3) 0.0474(11) Uani 1 1 d . . . . .
H51 H -0.210413 0.479766 0.796035 0.057 Uiso 1 1 calc R U . . .
C52 C -0.2731(4) 0.4750(4) 0.8796(3) 0.0536(12) Uani 1 1 d . . . . .
H52 H -0.336425 0.462884 0.868564 0.064 Uiso 1 1 calc R U . . .
C54 C -0.1640(5) 0.5020(4) 0.9535(3) 0.0540(13) Uani 1 1 d . . . . .
H54 H -0.151534 0.510132 0.993441 0.065 Uiso 1 1 calc R U . . .
C55 C -0.0887(4) 0.5087(3) 0.9105(2) 0.0451(11) Uani 1 1 d . . . . .
H55 H -0.025582 0.520219 0.922196 0.054 Uiso 1 1 calc R U . . .
C56 C 0.2301(4) 0.6137(3) 0.7029(2) 0.0406(10) Uani 1 1 d . . . . .
C59 C -0.0341(4) 1.0417(4) 0.7995(3) 0.0492(12) Uani 1 1 d . . . . .
H59 H -0.040579 1.087738 0.758360 0.059 Uiso 1 1 calc R U . . .
C60 C -0.0794(4) 1.0475(4) 0.8603(3) 0.0517(12) Uani 1 1 d . . . . .
H60A H -0.103336 1.113947 0.853364 0.062 Uiso 1 1 calc R U . . .
H60B H -0.135223 1.003099 0.871847 0.062 Uiso 1 1 calc R U . . .
C61 C 0.0454(5) 1.0973(5) 0.9194(4) 0.074(2) Uani 1 1 d . . . . .
H61 H 0.028219 1.132721 0.947240 0.089 Uiso 1 1 calc R U . . .
C62 C 0.1332(5) 1.1151(5) 0.8817(4) 0.081(2) Uani 1 1 d . . . . .
H62 H 0.156921 1.176806 0.857014 0.098 Uiso 1 1 calc R U . . .
C63 C 0.2399(4) 1.0301(5) 0.8356(3) 0.0602(14) Uani 1 1 d . . . . .
H63A H 0.297173 1.069561 0.836540 0.072 Uiso 1 1 calc R U . . .
H63B H 0.206076 1.060494 0.795202 0.072 Uiso 1 1 calc R U . . .
C64 C 0.2694(4) 0.9290(5) 0.8407(3) 0.0621(14) Uani 1 1 d . . . . .
H64A H 0.304020 0.929619 0.801147 0.075 Uiso 1 1 calc R U . . .
H64B H 0.313939 0.904268 0.876547 0.075 Uiso 1 1 calc R U . . .
C65 C 0.1433(5) 0.8599(4) 0.7939(3) 0.0643(15) Uani 1 1 d . . . . .
H65A H 0.106022 0.799082 0.804765 0.077 Uiso 1 1 calc R U . . .
H65B H 0.193738 0.857643 0.762308 0.077 Uiso 1 1 calc R U . . .
C66 C 0.0771(5) 0.9441(4) 0.7645(3) 0.0550(13) Uani 1 1 d . . . . .
H66A H 0.114940 1.003430 0.743768 0.066 Uiso 1 1 calc R U . . .
H66B H 0.036443 0.930590 0.732137 0.066 Uiso 1 1 calc R U . . .
C67 C -0.2549(5) 0.4840(3) 0.9395(3) 0.0539(13) Uani 1 1 d . . . . .
H67 H -0.305632 0.477506 0.969872 0.065 Uiso 1 1 calc R U . . .
C68 C 0.2135(4) 0.8562(5) 1.0213(3) 0.0575(14) Uani 1 1 d . . . . .
H68A H 0.213770 0.821795 1.067118 0.086 Uiso 1 1 calc R U . . .
H68B H 0.219378 0.925781 1.013849 0.086 Uiso 1 1 calc R U . . .
H68C H 0.267818 0.834203 1.000663 0.086 Uiso 1 1 calc R U . . .
C69 C 0.1165(4) 0.7364(4) 1.0026(3) 0.0501(12) Uani 1 1 d . . . . .
H69A H 0.130715 0.696328 1.046796 0.060 Uiso 1 1 calc R U . . .
H69B H 0.161758 0.718139 0.973411 0.060 Uiso 1 1 calc R U . . .
C70 C 0.0156(4) 0.7207(4) 0.9871(2) 0.0521(13) Uani 1 1 d . . . . .
H70A H 0.006900 0.653077 0.987906 0.062 Uiso 1 1 calc R U . . .
H70B H -0.029146 0.732980 1.018907 0.062 Uiso 1 1 calc R U . . .
C71 C -0.1016(4) 0.7786(4) 0.9098(3) 0.0550(14) Uani 1 1 d . . . . .
H71A H -0.118843 0.710762 0.917785 0.083 Uiso 1 1 calc R U . . .
H71B H -0.110332 0.814710 0.864698 0.083 Uiso 1 1 calc R U . . .
H71C H -0.142974 0.806173 0.935853 0.083 Uiso 1 1 calc R U . . .
Li1 Li 0.0789(5) 0.9088(5) 0.9058(3) 0.0348(15) Uani 1 1 d . . . . .
Li2 Li 0.6049(6) 0.5921(6) 0.6022(4) 0.0456(18) Uani 1 1 d . . . . .
Mn1 Mn 0.62783(5) -0.00902(4) 0.80677(3) 0.02855(17) Uani 1 1 d . . . . .
Mn2 Mn 0.13769(5) 0.54288(5) 0.68272(4) 0.03658(19) Uani 1 1 d . . . . .
N1 N 0.4812(2) -0.0791(2) 0.73778(15) 0.0269(7) Uani 1 1 d . . . . .
N2 N 0.4691(2) 0.0960(2) 0.72879(15) 0.0271(7) Uani 1 1 d . . . . .
N3 N 0.5016(3) -0.2019(2) 0.82365(16) 0.0322(7) Uani 1 1 d . . . . .
N4 N 0.4731(3) 0.1565(2) 0.80634(16) 0.0292(7) Uani 1 1 d . . . . .
N5 N -0.0223(3) 0.4354(2) 0.76278(17) 0.0333(8) Uani 1 1 d . . . . .
N6 N -0.0170(3) 0.6132(2) 0.74886(17) 0.0314(7) Uani 1 1 d . . . . .
N7 N -0.0019(3) 0.3619(2) 0.69209(17) 0.0342(8) Uani 1 1 d . . . . .
O9 O 0.0134(3) 0.7367(2) 0.66528(16) 0.0466(8) Uani 1 1 d . . . . .
O10 O 0.0193(3) 0.9560(2) 0.81463(16) 0.0476(8) Uani 1 1 d . . . . .
O11 O -0.0130(3) 1.0227(3) 0.91176(17) 0.0469(8) Uani 1 1 d . . . . .
O12 O 0.1785(3) 1.0244(3) 0.8876(2) 0.0607(10) Uani 1 1 d . . . . .
O13 O 0.1885(3) 0.8664(3) 0.85039(18) 0.0582(10) Uani 1 1 d . . . . .
O1 O 0.7514(3) 0.1646(3) 0.7605(2) 0.0543(9) Uani 1 1 d . . . . .
O2 O 0.7874(3) -0.1157(3) 0.76948(16) 0.0480(8) Uani 1 1 d . . . . .
O3 O 0.6963(3) -0.0570(2) 0.93940(15) 0.0463(8) Uani 1 1 d . . . . .
O4 O 0.2918(3) 0.6554(3) 0.71713(18) 0.0511(9) Uani 1 1 d . . . . .
O7 O -0.0038(3) 0.7849(2) 0.92589(15) 0.0437(8) Uani 1 1 d . . . . .
O8 O 0.1269(3) 0.8372(2) 0.99569(16) 0.0434(7) Uani 1 1 d . . . . .
C57A C 0.1642(11) 0.5819(12) 0.5953(6) 0.051(3) Uani 0.59(2) 1 d D U P A 1
O5A O 0.1916(8) 0.6061(9) 0.5423(5) 0.065(3) Uani 0.59(2) 1 d D U P A 1
C57B C 0.1900(16) 0.5576(17) 0.6085(8) 0.049(3) Uani 0.41(2) 1 d D U P A 2
O5B O 0.2315(13) 0.5687(11) 0.5602(6) 0.059(3) Uani 0.41(2) 1 d D U P A 2
C58A C 0.2118(8) 0.4375(8) 0.7249(6) 0.050(2) Uani 0.597(10) 1 d D U P A 1
O6A O 0.2588(5) 0.3710(5) 0.7536(5) 0.069(2) Uani 0.597(10) 1 d D U P A 1
C58B C 0.2247(12) 0.4554(12) 0.6941(10) 0.053(3) Uani 0.403(10) 1 d D U P A 2
O6B O 0.2887(8) 0.4005(8) 0.7055(7) 0.068(3) Uani 0.403(10) 1 d D U P A 2
O9A O 0.4619(5) 0.6413(6) 0.5896(4) 0.0644(16) Uani 0.595(6) 1 d D U P B 1
O10A O 0.6002(6) 0.6211(7) 0.5106(4) 0.0602(19) Uani 0.595(6) 1 d D U P B 1
C50A C 0.435(2) 0.739(2) 0.5782(17) 0.064(3) Uani 0.595(6) 1 d D U P B 1
H50A H 0.468412 0.779388 0.539837 0.096 Uiso 0.595(6) 1 calc R U P B 1
H50B H 0.452570 0.758781 0.614654 0.096 Uiso 0.595(6) 1 calc R U P B 1
H50C H 0.365344 0.745029 0.572194 0.096 Uiso 0.595(6) 1 calc R U P B 1
C51A C 0.4380(8) 0.6042(9) 0.5401(5) 0.0701(19) Uani 0.595(6) 1 d D U P B 1
H51A H 0.371268 0.622370 0.526413 0.084 Uiso 0.595(6) 1 calc R U P B 1
H51B H 0.442663 0.532865 0.555233 0.084 Uiso 0.595(6) 1 calc R U P B 1
C52A C 0.5082(8) 0.6465(10) 0.4846(5) 0.0657(18) Uani 0.595(6) 1 d D U P B 1
H52A H 0.496991 0.618633 0.450059 0.079 Uiso 0.595(6) 1 calc R U P B 1
H52B H 0.501339 0.717609 0.467319 0.079 Uiso 0.595(6) 1 calc R U P B 1
C53A C 0.6739(8) 0.6567(9) 0.4639(5) 0.063(2) Uani 0.595(6) 1 d D U P B 1
H53A H 0.675069 0.618995 0.434459 0.094 Uiso 0.595(6) 1 calc R U P B 1
H53B H 0.736243 0.651123 0.484794 0.094 Uiso 0.595(6) 1 calc R U P B 1
H53C H 0.661382 0.724732 0.440305 0.094 Uiso 0.595(6) 1 calc R U P B 1
O9B O 0.4993(8) 0.6941(9) 0.5575(5) 0.0676(19) Uani 0.405(6) 1 d D U P B 2
O10B O 0.6154(9) 0.5994(11) 0.5024(7) 0.060(2) Uani 0.405(6) 1 d D U P B 2
C50B C 0.426(3) 0.740(4) 0.582(3) 0.066(4) Uani 0.405(6) 1 d D U P B 2
H50D H 0.429487 0.810357 0.560513 0.099 Uiso 0.405(6) 1 calc R U P B 2
H50E H 0.433499 0.726190 0.627560 0.099 Uiso 0.405(6) 1 calc R U P B 2
H50F H 0.362843 0.716741 0.573657 0.099 Uiso 0.405(6) 1 calc R U P B 2
C51B C 0.4657(11) 0.6760(14) 0.5006(7) 0.070(2) Uani 0.405(6) 1 d D U P B 2
H51C H 0.422464 0.728155 0.476117 0.084 Uiso 0.405(6) 1 calc R U P B 2
H51D H 0.431414 0.613408 0.511456 0.084 Uiso 0.405(6) 1 calc R U P B 2
C52B C 0.5589(13) 0.6741(12) 0.4633(7) 0.065(2) Uani 0.405(6) 1 d D U P B 2
H52C H 0.544855 0.661553 0.422973 0.079 Uiso 0.405(6) 1 calc R U P B 2
H52D H 0.592935 0.736709 0.453056 0.079 Uiso 0.405(6) 1 calc R U P B 2
C53B C 0.7096(11) 0.5983(14) 0.4747(8) 0.067(3) Uani 0.405(6) 1 d D U P B 2
H53D H 0.703508 0.600695 0.430247 0.100 Uiso 0.405(6) 1 calc R U P B 2
H53E H 0.743288 0.539026 0.498462 0.100 Uiso 0.405(6) 1 calc R U P B 2
H53F H 0.746296 0.654560 0.476421 0.100 Uiso 0.405(6) 1 calc R U P B 2
C1A C 0.4073(12) 0.6179(12) 0.3197(8) 0.051(3) Uani 0.510(5) 1 d D U P C 1
H1A1 H 0.386492 0.610943 0.278907 0.061 Uiso 0.510(5) 1 calc R U P C 1
H1A2 H 0.439838 0.681138 0.310549 0.061 Uiso 0.510(5) 1 calc R U P C 1
C2A C 0.3230(8) 0.6128(8) 0.3623(6) 0.049(2) Uani 0.510(5) 1 d D U P C 1
H2A1 H 0.342514 0.630135 0.399954 0.059 Uiso 0.510(5) 1 calc R U P C 1
H2A2 H 0.273509 0.659521 0.339591 0.059 Uiso 0.510(5) 1 calc R U P C 1
O14A O 0.4725(5) 0.5409(5) 0.3508(3) 0.0494(17) Uani 0.510(5) 1 d D U P C 1
O15A O 0.2843(6) 0.5189(5) 0.3819(4) 0.0457(16) Uani 0.510(5) 1 d D U P C 1
C3A C 0.2283(8) 0.4957(7) 0.3361(6) 0.051(2) Uani 0.510(5) 1 d D U P C 1
H3A1 H 0.267870 0.498642 0.297953 0.062 Uiso 0.510(5) 1 calc R U P C 1
H3A2 H 0.173832 0.541303 0.322896 0.062 Uiso 0.510(5) 1 calc R U P C 1
C4A C 0.5359(8) 0.5130(8) 0.3063(5) 0.053(2) Uani 0.510(5) 1 d D U P C 1
H4A1 H 0.588973 0.472806 0.330097 0.063 Uiso 0.510(5) 1 calc R U P C 1
H4A2 H 0.564437 0.571779 0.275581 0.063 Uiso 0.510(5) 1 calc R U P C 1
C5A C 0.4843(8) 0.4584(8) 0.2711(5) 0.053(2) Uani 0.510(5) 1 d D U P C 1
H5A1 H 0.441577 0.501924 0.239242 0.063 Uiso 0.510(5) 1 calc R U P C 1
H5A2 H 0.530611 0.428318 0.248653 0.063 Uiso 0.510(5) 1 calc R U P C 1
O16A O 0.4286(5) 0.3852(5) 0.3171(3) 0.0472(16) Uani 0.510(5) 1 d D U P C 1
C6A C 0.3618(16) 0.3319(15) 0.2935(9) 0.053(3) Uani 0.510(5) 1 d D U P C 1
H6A1 H 0.395669 0.288941 0.273535 0.063 Uiso 0.510(5) 1 calc R U P C 1
H6A2 H 0.319290 0.375931 0.261798 0.063 Uiso 0.510(5) 1 calc R U P C 1
C7A C 0.3057(11) 0.2748(9) 0.3505(6) 0.055(2) Uani 0.510(5) 1 d D U P C 1
H7A1 H 0.249864 0.245477 0.336489 0.067 Uiso 0.510(5) 1 calc R U P C 1
H7A2 H 0.346553 0.221494 0.376416 0.067 Uiso 0.510(5) 1 calc R U P C 1
O17A O 0.2712(5) 0.3300(5) 0.3901(4) 0.0525(17) Uani 0.510(5) 1 d D U P C 1
C8A C 0.1913(11) 0.3928(10) 0.3687(10) 0.055(3) Uani 0.510(5) 1 d D U P C 1
H8A1 H 0.148885 0.391480 0.405275 0.066 Uiso 0.510(5) 1 calc R U P C 1
H8A2 H 0.153587 0.370948 0.338379 0.066 Uiso 0.510(5) 1 calc R U P C 1
C1B C 0.2953(9) 0.5789(9) 0.3941(7) 0.059(3) Uani 0.490(5) 1 d D . P C 2
H1B1 H 0.280588 0.648761 0.376864 0.071 Uiso 0.490(5) 1 calc R U P C 2
H1B2 H 0.291679 0.559874 0.441090 0.071 Uiso 0.490(5) 1 calc R U P C 2
C2B C 0.2235(10) 0.5243(7) 0.3718(6) 0.053(3) Uani 0.490(5) 1 d D . P C 2
H2B1 H 0.159016 0.532561 0.389046 0.064 Uiso 0.490(5) 1 calc R U P C 2
H2B2 H 0.221132 0.548021 0.324797 0.064 Uiso 0.490(5) 1 calc R U P C 2
O14B O 0.3913(6) 0.5622(5) 0.3746(3) 0.052(2) Uani 0.490(5) 1 d D . P C 2
O15B O 0.2502(5) 0.4262(4) 0.3932(3) 0.0402(16) Uani 0.490(5) 1 d D . P C 2
C3B C 0.2030(10) 0.3716(11) 0.3589(8) 0.050(3) Uani 0.490(5) 1 d D . P C 2
H3B1 H 0.207288 0.405554 0.312471 0.060 Uiso 0.490(5) 1 calc R U P C 2
H3B2 H 0.134354 0.361677 0.371770 0.060 Uiso 0.490(5) 1 calc R U P C 2
C4B C 0.416(2) 0.6165(12) 0.3084(8) 0.075(6) Uani 0.490(5) 1 d D . P C 2
H4B1 H 0.457956 0.672027 0.306861 0.090 Uiso 0.490(5) 1 calc R U P C 2
H4B2 H 0.357325 0.641503 0.284374 0.090 Uiso 0.490(5) 1 calc R U P C 2
C5B C 0.4674(10) 0.5515(9) 0.2799(6) 0.065(3) Uani 0.490(5) 1 d D . P C 2
H5B1 H 0.479873 0.584330 0.234001 0.078 Uiso 0.490(5) 1 calc R U P C 2
H5B2 H 0.529687 0.531186 0.301039 0.078 Uiso 0.490(5) 1 calc R U P C 2
O16B O 0.4060(5) 0.4696(5) 0.2891(3) 0.0433(17) Uani 0.490(5) 1 d D . P C 2
C6B C 0.4442(9) 0.3939(7) 0.2691(5) 0.049(2) Uani 0.490(5) 1 d D . P C 2
H6B1 H 0.506429 0.371556 0.289758 0.059 Uiso 0.490(5) 1 calc R U P C 2
H6B2 H 0.454330 0.415502 0.222382 0.059 Uiso 0.490(5) 1 calc R U P C 2
C7B C 0.3721(17) 0.3160(13) 0.2887(8) 0.056(4) Uani 0.490(5) 1 d D . P C 2
H7B1 H 0.311305 0.337944 0.266008 0.067 Uiso 0.490(5) 1 calc R U P C 2
H7B2 H 0.395559 0.258909 0.277963 0.067 Uiso 0.490(5) 1 calc R U P C 2
O17B O 0.3554(7) 0.2904(5) 0.3577(3) 0.0468(18) Uani 0.490(5) 1 d D . P C 2
C8B C 0.2558(9) 0.2751(8) 0.3757(6) 0.054(3) Uani 0.490(5) 1 d D . P C 2
H8B1 H 0.249863 0.241447 0.422109 0.065 Uiso 0.490(5) 1 calc R U P C 2
H8B2 H 0.226236 0.233655 0.353403 0.065 Uiso 0.490(5) 1 calc R U P C 2


_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
B1 N1 1.578(5) . ?
B1 N2 1.581(6) . ?
B1 C15 1.612(7) . ?
B1 C21 1.647(6) . ?
B2 N5 1.571(6) . ?
B2 N6 1.571(5) . ?
B2 C44 1.629(7) . ?
B2 C50 1.638(7) . ?
C1 N1 1.366(5) . ?
C1 N3 1.381(5) . ?
C1 Mn1 2.075(4) . ?
C2 C3 1.352(6) . ?
C2 N1 1.385(5) . ?
C2 H2 0.9500 . ?
C3 N3 1.389(6) . ?
C3 H3 0.9500 . ?
C4 N3 1.499(5) . ?
C4 C6 1.510(7) . ?
C4 C7 1.534(7) . ?
C4 C5 1.538(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.363(5) . ?
C8 N4 1.374(5) . ?
C8 Mn1 2.073(4) . ?
C9 C10 1.334(6) . ?
C9 N2 1.385(5) . ?
C9 H9 0.9500 . ?
C10 N4 1.394(5) . ?
C10 H10 0.9500 . ?
C11 N4 1.497(5) . ?
C11 C13 1.520(8) . ?
C11 C14 1.521(7) . ?
C11 C12 1.527(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.395(6) . ?
C15 C20 1.402(6) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.386(7) . ?
C21 C22 1.411(6) . ?
C22 C23 1.395(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O1 1.165(6) . ?
C27 Mn1 1.793(5) . ?
C28 O3 1.166(5) . ?
C28 Mn1 1.812(5) . ?
C29 O2 1.166(6) . ?
C29 Mn1 1.794(5) . ?
C30 N5 1.364(6) . ?
C30 N7 1.384(5) . ?
C30 Mn2 2.078(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.342(7) . ?
C31 N5 1.386(6) . ?
C31 H31 0.9500 . ?
C32 N7 1.388(6) . ?
C32 H32 0.9500 . ?
C33 N7 1.492(6) . ?
C33 C34B 1.51(2) . ?
C33 C36B 1.516(14) . ?
C33 C35A 1.517(9) . ?
C33 C34A 1.545(10) . ?
C33 C36A 1.545(8) . ?
C33 C35B 1.62(2) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 N6 1.363(6) . ?
C37 O9 1.382(5) . ?
C37 Mn2 2.065(4) . ?
C38 C39 1.345(6) . ?
C38 N6 1.391(6) . ?
C38 H38 0.9500 . ?
C39 O9 1.391(6) . ?
C39 H39 0.9500 . ?
C40 O9 1.503(6) . ?
C40 C42 1.513(7) . ?
C40 C43 1.530(7) . ?
C40 C41 1.532(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.397(7) . ?
C44 C45 1.399(7) . ?
C45 C46 1.390(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.399(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(8) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.388(8) . ?
C50 C55 1.400(7) . ?
C51 C52 1.385(8) . ?
C51 H51 0.9500 . ?
C52 C67 1.404(9) . ?
C52 H52 0.9500 . ?
C54 C67 1.353(9) . ?
C54 C55 1.385(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 O4 1.159(6) . ?
C56 Mn2 1.802(5) . ?
C59 O10 1.400(6) . ?
C59 C60 1.504(8) . ?
C59 H59 0.9500 . ?
C60 O11 1.434(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O11 1.417(7) . ?
C61 C62 1.444(10) . ?
C61 H61 0.9500 . ?
C62 O12 1.433(8) . ?
C62 H62 0.9500 . ?
C63 O12 1.403(8) . ?
C63 C64 1.500(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O13 1.422(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 O13 1.441(8) . ?
C65 C66 1.511(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O10 1.415(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67 0.9500 . ?
C68 O8 1.406(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O8 1.438(6) . ?
C69 C70 1.487(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O7 1.412(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O7 1.423(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
Li1 O8 2.056(8) . ?
Li1 O7 2.070(8) . ?
Li1 O10 2.101(8) . ?
Li1 O12 2.120(8) . ?
Li1 O11 2.128(8) . ?
Li1 O13 2.150(9) . ?
Li2 O10A 1.941(13) . ?
Li2 O16A 1.968(12) 2_666 ?
Li2 O15B 2.031(11) 2_666 ?
Li2 O9A 2.104(11) . ?
Li2 O17A 2.107(11) 2_666 ?
Li2 O9B 2.109(13) . ?
Li2 O14B 2.145(11) 2_666 ?
Li2 O14A 2.169(11) 2_666 ?
Li2 O15A 2.180(11) 2_666 ?
Li2 O10B 2.184(17) . ?
Li2 O17B 2.245(12) 2_666 ?
Li2 O16B 2.291(11) 2_666 ?
Mn2 C58B 1.718(12) . ?
Mn2 C57B 1.737(14) . ?
Mn2 C58A 1.845(10) . ?
Mn2 C57A 1.869(12) . ?
C57A O5A 1.171(10) . ?
C57B O5B 1.174(13) . ?
C58A O6A 1.178(10) . ?
C58B O6B 1.170(13) . ?
O9A C50A 1.41(2) . ?
O9A C51A 1.415(12) . ?
O10A C52A 1.412(12) . ?
O10A C53A 1.421(12) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A C52A 1.526(16) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
O9B C50B 1.41(2) . ?
O9B C51B 1.454(16) . ?
O10B C52B 1.405(15) . ?
O10B C53B 1.440(15) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B C52B 1.530(19) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C1A O14A 1.442(15) . ?
C1A C2A 1.480(17) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A O15A 1.405(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
O14A C4A 1.463(12) . ?
O15A C3A 1.416(12) . ?
C3A C8A 1.532(18) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.478(15) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A O16A 1.438(11) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
O16A C6A 1.423(17) . ?
C6A C7A 1.48(2) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A O17A 1.443(14) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
O17A C8A 1.425(14) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C1B O14B 1.438(14) . ?
C1B C2B 1.467(16) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B O15B 1.408(11) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
O14B C4B 1.465(15) . ?
O15B C3B 1.433(13) . ?
C3B C8B 1.526(18) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.471(19) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B O16B 1.432(12) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
O16B C6B 1.415(11) . ?
C6B C7B 1.47(2) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B O17B 1.468(17) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
O17B C8B 1.433(13) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?

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
N1 B1 N2 105.0(3) . . ?
N1 B1 C15 111.2(3) . . ?
N2 B1 C15 110.8(3) . . ?
N1 B1 C21 108.9(3) . . ?
N2 B1 C21 109.3(3) . . ?
C15 B1 C21 111.3(3) . . ?
N5 B2 N6 106.4(3) . . ?
N5 B2 C44 110.4(4) . . ?
N6 B2 C44 110.2(4) . . ?
N5 B2 C50 110.5(4) . . ?
N6 B2 C50 108.6(4) . . ?
C44 B2 C50 110.7(4) . . ?
N1 C1 N3 105.1(3) . . ?
N1 C1 Mn1 116.2(3) . . ?
N3 C1 Mn1 138.5(3) . . ?
C3 C2 N1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N3 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
N3 C3 H3 126.4 . . ?
N3 C4 C6 110.4(4) . . ?
N3 C4 C7 107.9(4) . . ?
C6 C4 C7 112.3(4) . . ?
N3 C4 C5 109.4(4) . . ?
C6 C4 C5 108.7(4) . . ?
C7 C4 C5 108.0(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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 N4 105.0(3) . . ?
N2 C8 Mn1 115.9(3) . . ?
N4 C8 Mn1 137.8(3) . . ?
C10 C9 N2 108.2(3) . . ?
C10 C9 H9 125.9 . . ?
N2 C9 H9 125.9 . . ?
C9 C10 N4 106.8(4) . . ?
C9 C10 H10 126.6 . . ?
N4 C10 H10 126.6 . . ?
N4 C11 C13 109.5(4) . . ?
N4 C11 C14 109.3(4) . . ?
C13 C11 C14 111.3(4) . . ?
N4 C11 C12 109.5(3) . . ?
C13 C11 C12 109.4(4) . . ?
C14 C11 C12 107.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 115.2(4) . . ?
C16 C15 B1 122.5(4) . . ?
C20 C15 B1 122.1(4) . . ?
C17 C16 C15 122.7(4) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C15 C20 H20 118.8 . . ?
C26 C21 C22 115.6(4) . . ?
C26 C21 B1 123.5(4) . . ?
C22 C21 B1 120.9(4) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 124.1(4) . . ?
C25 C26 H26 118.0 . . ?
C21 C26 H26 118.0 . . ?
O1 C27 Mn1 178.6(5) . . ?
O3 C28 Mn1 171.7(4) . . ?
O2 C29 Mn1 177.9(4) . . ?
N5 C30 N7 104.8(4) . . ?
N5 C30 Mn2 116.2(3) . . ?
N7 C30 Mn2 137.5(3) . . ?
N5 C30 H30 93.8 . . ?
N7 C30 H30 93.8 . . ?
Mn2 C30 H30 93.8 . . ?
C32 C31 N5 108.2(4) . . ?
C32 C31 H31 125.9 . . ?
N5 C31 H31 125.9 . . ?
C31 C32 N7 106.9(4) . . ?
C31 C32 H32 126.6 . . ?
N7 C32 H32 126.6 . . ?
N7 C33 C34B 108.7(16) . . ?
N7 C33 C36B 118.7(7) . . ?
C34B C33 C36B 110.8(15) . . ?
N7 C33 C35A 110.8(7) . . ?
N7 C33 C34A 111.4(12) . . ?
C35A C33 C34A 110.3(7) . . ?
N7 C33 C36A 103.5(6) . . ?
C35A C33 C36A 111.9(6) . . ?
C34A C33 C36A 108.7(6) . . ?
N7 C33 C35B 104.0(7) . . ?
C34B C33 C35B 108.7(12) . . ?
C36B C33 C35B 105.3(9) . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N6 C37 O9 104.6(4) . . ?
N6 C37 Mn2 116.7(3) . . ?
O9 C37 Mn2 138.1(3) . . ?
C39 C38 N6 107.5(4) . . ?
C39 C38 H38 126.2 . . ?
N6 C38 H38 126.2 . . ?
C38 C39 O9 107.0(4) . . ?
C38 C39 H39 126.5 . . ?
O9 C39 H39 126.5 . . ?
O9 C40 C42 110.5(4) . . ?
O9 C40 C43 108.4(4) . . ?
C42 C40 C43 112.1(5) . . ?
O9 C40 C41 109.5(4) . . ?
C42 C40 C41 108.2(4) . . ?
C43 C40 C41 108.1(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 116.3(5) . . ?
C49 C44 B2 122.0(4) . . ?
C45 C44 B2 121.6(4) . . ?
C46 C45 C44 121.7(5) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.3(5) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 119.3(6) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C44 122.8(5) . . ?
C48 C49 H49 118.6 . . ?
C44 C49 H49 118.6 . . ?
C51 C50 C55 115.1(5) . . ?
C51 C50 B2 123.8(4) . . ?
C55 C50 B2 121.0(5) . . ?
C52 C51 C50 123.7(5) . . ?
C52 C51 H51 118.1 . . ?
C50 C51 H51 118.1 . . ?
C51 C52 C67 118.7(6) . . ?
C51 C52 H52 120.6 . . ?
C67 C52 H52 120.6 . . ?
C67 C54 C55 121.2(6) . . ?
C67 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C50 122.2(6) . . ?
C54 C55 H55 118.9 . . ?
C50 C55 H55 118.9 . . ?
O4 C56 Mn2 176.9(4) . . ?
O10 C59 C60 107.4(4) . . ?
O10 C59 H59 126.3 . . ?
C60 C59 H59 126.3 . . ?
O11 C60 C59 112.2(4) . . ?
O11 C60 H60A 109.2 . . ?
C59 C60 H60A 109.2 . . ?
O11 C60 H60B 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
O11 C61 C62 114.7(5) . . ?
O11 C61 H61 122.6 . . ?
C62 C61 H61 122.6 . . ?
O12 C62 C61 108.7(6) . . ?
O12 C62 H62 125.6 . . ?
C61 C62 H62 125.6 . . ?
O12 C63 C64 107.5(5) . . ?
O12 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
O12 C63 H63B 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
O13 C64 C63 111.6(5) . . ?
O13 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
O13 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
O13 C65 C66 112.4(4) . . ?
O13 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
O13 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
O10 C66 C65 106.7(4) . . ?
O10 C66 H66A 110.4 . . ?
C65 C66 H66A 110.4 . . ?
O10 C66 H66B 110.4 . . ?
C65 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?
C54 C67 C52 119.0(5) . . ?
C54 C67 H67 120.5 . . ?
C52 C67 H67 120.5 . . ?
O8 C68 H68A 109.5 . . ?
O8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O8 C69 C70 107.5(4) . . ?
O8 C69 H69A 110.2 . . ?
C70 C69 H69A 110.2 . . ?
O8 C69 H69B 110.2 . . ?
C70 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?
O7 C70 C69 108.2(4) . . ?
O7 C70 H70A 110.1 . . ?
C69 C70 H70A 110.1 . . ?
O7 C70 H70B 110.1 . . ?
C69 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
O7 C71 H71A 109.5 . . ?
O7 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O7 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O8 Li1 O7 80.8(3) . . ?
O8 Li1 O10 169.0(4) . . ?
O7 Li1 O10 88.6(3) . . ?
O8 Li1 O12 95.2(3) . . ?
O7 Li1 O12 173.0(4) . . ?
O10 Li1 O12 95.1(3) . . ?
O8 Li1 O11 107.9(4) . . ?
O7 Li1 O11 107.6(4) . . ?
O10 Li1 O11 78.0(3) . . ?
O12 Li1 O11 79.1(3) . . ?
O8 Li1 O13 99.6(3) . . ?
O7 Li1 O13 96.8(3) . . ?
O10 Li1 O13 78.6(3) . . ?
O12 Li1 O13 78.1(3) . . ?
O11 Li1 O13 145.5(4) . . ?
O10A Li2 O16A 153.6(6) . 2_666 ?
O10A Li2 O15B 94.8(5) . 2_666 ?
O16A Li2 O15B 103.3(5) 2_666 2_666 ?
O10A Li2 O9A 82.0(4) . . ?
O16A Li2 O9A 76.3(4) 2_666 . ?
O10A Li2 O17A 100.5(5) . 2_666 ?
O16A Li2 O17A 81.7(4) 2_666 2_666 ?
O9A Li2 O17A 128.1(5) . 2_666 ?
O15B Li2 O9B 141.4(6) 2_666 . ?
O10A Li2 O14B 96.5(5) . 2_666 ?
O16A Li2 O14B 104.8(5) 2_666 2_666 ?
O9A Li2 O14B 110.0(5) . 2_666 ?
O17A Li2 O14B 120.9(5) 2_666 2_666 ?
O10A Li2 O14A 109.9(6) . 2_666 ?
O16A Li2 O14A 80.8(4) 2_666 2_666 ?
O9A Li2 O14A 79.3(4) . 2_666 ?
O17A Li2 O14A 142.1(5) 2_666 2_666 ?
O10A Li2 O15A 96.2(5) . 2_666 ?
O16A Li2 O15A 109.9(5) 2_666 2_666 ?
O9A Li2 O15A 153.3(5) . 2_666 ?
O17A Li2 O15A 78.5(4) 2_666 2_666 ?
O14A Li2 O15A 76.4(4) 2_666 2_666 ?
O15B Li2 O10B 88.0(5) 2_666 . ?
O9B Li2 O10B 76.0(5) . . ?
O14B Li2 O10B 87.1(6) 2_666 . ?
O10A Li2 O17B 119.2(5) . 2_666 ?
O16A Li2 O17B 47.6(3) 2_666 2_666 ?
O15B Li2 O17B 80.2(4) 2_666 2_666 ?
O9A Li2 O17B 91.4(5) . 2_666 ?
O17A Li2 O17B 42.0(3) 2_666 2_666 ?
O9B Li2 O17B 81.5(5) . 2_666 ?
O14B Li2 O17B 140.9(5) 2_666 2_666 ?
O14A Li2 O17B 128.1(5) 2_666 2_666 ?
O15A Li2 O17B 112.2(5) 2_666 2_666 ?
O10B Li2 O17B 126.3(6) . 2_666 ?
O10A Li2 O16B 168.5(6) . 2_666 ?
O16A Li2 O16B 32.6(3) 2_666 2_666 ?
O9A Li2 O16B 95.5(4) . 2_666 ?
O17A Li2 O16B 89.8(4) 2_666 2_666 ?
O14A Li2 O16B 58.6(3) 2_666 2_666 ?
O15A Li2 O16B 80.9(4) 2_666 2_666 ?
C27 Mn1 C29 87.9(2) . . ?
C27 Mn1 C28 94.7(2) . . ?
C29 Mn1 C28 95.23(19) . . ?
C27 Mn1 C8 86.27(18) . . ?
C29 Mn1 C8 152.24(17) . . ?
C28 Mn1 C8 112.28(18) . . ?
C27 Mn1 C1 153.25(18) . . ?
C29 Mn1 C1 89.10(18) . . ?
C28 Mn1 C1 112.06(18) . . ?
C8 Mn1 C1 84.07(16) . . ?
C58B Mn2 C57B 73.6(11) . . ?
C58B Mn2 C56 85.2(7) . . ?
C57B Mn2 C56 92.2(8) . . ?
C56 Mn2 C58A 85.4(4) . . ?
C56 Mn2 C57A 96.8(5) . . ?
C58A Mn2 C57A 110.7(6) . . ?
C58B Mn2 C37 165.0(7) . . ?
C57B Mn2 C37 120.4(8) . . ?
C56 Mn2 C37 88.73(19) . . ?
C58A Mn2 C37 144.5(4) . . ?
C57A Mn2 C37 104.7(5) . . ?
C58B Mn2 C30 92.7(7) . . ?
C57B Mn2 C30 114.5(8) . . ?
C56 Mn2 C30 151.5(2) . . ?
C58A Mn2 C30 82.6(4) . . ?
C57A Mn2 C30 111.6(5) . . ?
C37 Mn2 C30 86.17(17) . . ?
C1 N1 C2 110.3(3) . . ?
C1 N1 B1 123.2(3) . . ?
C2 N1 B1 126.5(3) . . ?
C8 N2 C9 109.9(3) . . ?
C8 N2 B1 123.0(3) . . ?
C9 N2 B1 127.0(3) . . ?
C1 N3 C3 109.8(3) . . ?
C1 N3 C4 125.7(3) . . ?
C3 N3 C4 124.4(3) . . ?
C8 N4 C10 110.0(3) . . ?
C8 N4 C11 127.2(3) . . ?
C10 N4 C11 122.7(3) . . ?
C30 N5 C31 110.0(4) . . ?
C30 N5 B2 123.9(3) . . ?
C31 N5 B2 126.0(4) . . ?
C37 N6 C38 110.6(3) . . ?
C37 N6 B2 124.0(4) . . ?
C38 N6 B2 125.2(4) . . ?
C30 N7 C32 110.0(4) . . ?
C30 N7 C33 128.3(4) . . ?
C32 N7 C33 121.6(4) . . ?
C37 O9 C39 110.3(3) . . ?
C37 O9 C40 126.5(4) . . ?
C39 O9 C40 123.1(4) . . ?
C59 O10 C66 115.4(4) . . ?
C59 O10 Li1 116.3(4) . . ?
C66 O10 Li1 116.3(4) . . ?
C61 O11 C60 117.8(5) . . ?
C61 O11 Li1 107.9(4) . . ?
C60 O11 Li1 110.2(4) . . ?
C63 O12 C62 111.9(5) . . ?
C63 O12 Li1 112.3(4) . . ?
C62 O12 Li1 112.9(4) . . ?
C64 O13 C65 116.3(4) . . ?
C64 O13 Li1 110.5(4) . . ?
C65 O13 Li1 107.0(4) . . ?
C70 O7 C71 111.2(4) . . ?
C70 O7 Li1 111.1(4) . . ?
C71 O7 Li1 127.0(4) . . ?
C68 O8 C69 111.9(4) . . ?
C68 O8 Li1 125.4(4) . . ?
C69 O8 Li1 104.8(3) . . ?
O5A C57A Mn2 172.3(12) . . ?
O5B C57B Mn2 175.1(19) . . ?
O6A C58A Mn2 177.9(11) . . ?
O6B C58B Mn2 173.2(17) . . ?
C50A O9A C51A 114.0(13) . . ?
C50A O9A Li2 123.7(15) . . ?
C51A O9A Li2 98.1(6) . . ?
C52A O10A C53A 111.2(9) . . ?
C52A O10A Li2 114.6(8) . . ?
C53A O10A Li2 129.3(8) . . ?
O9A C50A H50A 109.5 . . ?
O9A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
O9A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
O9A C51A C52A 108.2(9) . . ?
O9A C51A Li2 50.6(5) . . ?
C52A C51A Li2 79.1(6) . . ?
O9A C51A H51A 110.1 . . ?
C52A C51A H51A 110.1 . . ?
Li2 C51A H51A 160.6 . . ?
O9A C51A H51B 110.1 . . ?
C52A C51A H51B 110.1 . . ?
Li2 C51A H51B 83.1 . . ?
H51A C51A H51B 108.4 . . ?
O10A C52A C51A 104.8(9) . . ?
O10A C52A H52A 110.8 . . ?
C51A C52A H52A 110.8 . . ?
O10A C52A H52B 110.8 . . ?
C51A C52A H52B 110.8 . . ?
H52A C52A H52B 108.9 . . ?
O10A C53A H53A 109.5 . . ?
O10A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
O10A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C50B O9B C51B 109.2(18) . . ?
C50B O9B Li2 132(2) . . ?
C51B O9B Li2 110.3(9) . . ?
C52B O10B C53B 111.0(14) . . ?
C52B O10B Li2 112.1(10) . . ?
C53B O10B Li2 118.3(11) . . ?
O9B C50B H50D 109.5 . . ?
O9B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
O9B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
O9B C51B C52B 103.1(12) . . ?
O9B C51B H51C 111.1 . . ?
C52B C51B H51C 111.1 . . ?
O9B C51B H51D 111.1 . . ?
C52B C51B H51D 111.1 . . ?
H51C C51B H51D 109.1 . . ?
O10B C52B C51B 106.5(13) . . ?
O10B C52B H52C 110.4 . . ?
C51B C52B H52C 110.4 . . ?
O10B C52B H52D 110.4 . . ?
C51B C52B H52D 110.4 . . ?
H52C C52B H52D 108.6 . . ?
O10B C53B H53D 109.5 . . ?
O10B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
O10B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
O14A C1A C2A 108.5(11) . . ?
O14A C1A H1A1 110.0 . . ?
C2A C1A H1A1 110.0 . . ?
O14A C1A H1A2 110.0 . . ?
C2A C1A H1A2 110.0 . . ?
H1A1 C1A H1A2 108.4 . . ?
O15A C2A C1A 110.0(11) . . ?
O15A C2A H2A1 109.7 . . ?
C1A C2A H2A1 109.7 . . ?
O15A C2A H2A2 109.7 . . ?
C1A C2A H2A2 109.7 . . ?
H2A1 C2A H2A2 108.2 . . ?
C1A O14A C4A 113.1(9) . . ?
C1A O14A Li2 111.1(9) . 2_666 ?
C4A O14A Li2 102.3(6) . 2_666 ?
C2A O15A C3A 115.2(8) . . ?
C2A O15A Li2 112.5(6) . 2_666 ?
C3A O15A Li2 100.3(6) . 2_666 ?
O15A C3A C8A 105.8(10) . . ?
O15A C3A H3A1 110.6 . . ?
C8A C3A H3A1 110.6 . . ?
O15A C3A H3A2 110.6 . . ?
C8A C3A H3A2 110.6 . . ?
H3A1 C3A H3A2 108.7 . . ?
O14A C4A C5A 112.2(9) . . ?
O14A C4A H4A1 109.2 . . ?
C5A C4A H4A1 109.2 . . ?
O14A C4A H4A2 109.2 . . ?
C5A C4A H4A2 109.2 . . ?
H4A1 C4A H4A2 107.9 . . ?
O16A C5A C4A 107.0(8) . . ?
O16A C5A H5A1 110.3 . . ?
C4A C5A H5A1 110.3 . . ?
O16A C5A H5A2 110.3 . . ?
C4A C5A H5A2 110.3 . . ?
H5A1 C5A H5A2 108.6 . . ?
C6A O16A C5A 117.3(10) . . ?
C6A O16A Li2 117.3(9) . 2_666 ?
C5A O16A Li2 117.3(6) . 2_666 ?
O16A C6A C7A 104.6(14) . . ?
O16A C6A H6A1 110.8 . . ?
C7A C6A H6A1 110.8 . . ?
O16A C6A H6A2 110.8 . . ?
C7A C6A H6A2 110.8 . . ?
H6A1 C6A H6A2 108.9 . . ?
O17A C7A C6A 114.2(12) . . ?
O17A C7A H7A1 108.7 . . ?
C6A C7A H7A1 108.7 . . ?
O17A C7A H7A2 108.7 . . ?
C6A C7A H7A2 108.7 . . ?
H7A1 C7A H7A2 107.6 . . ?
C8A O17A C7A 118.1(11) . . ?
C8A O17A Li2 111.3(7) . 2_666 ?
C7A O17A Li2 102.0(8) . 2_666 ?
O17A C8A C3A 109.2(11) . . ?
O17A C8A H8A1 109.8 . . ?
C3A C8A H8A1 109.8 . . ?
O17A C8A H8A2 109.8 . . ?
C3A C8A H8A2 109.8 . . ?
H8A1 C8A H8A2 108.3 . . ?
O14B C1B C2B 111.8(10) . . ?
O14B C1B H1B1 109.3 . . ?
C2B C1B H1B1 109.3 . . ?
O14B C1B H1B2 109.3 . . ?
C2B C1B H1B2 109.3 . . ?
H1B1 C1B H1B2 107.9 . . ?
O15B C2B C1B 108.0(10) . . ?
O15B C2B H2B1 110.1 . . ?
C1B C2B H2B1 110.1 . . ?
O15B C2B H2B2 110.1 . . ?
C1B C2B H2B2 110.1 . . ?
H2B1 C2B H2B2 108.4 . . ?
C1B O14B C4B 114.6(13) . . ?
C2B O15B C3B 112.1(9) . . ?
O15B C3B C8B 105.7(11) . . ?
O15B C3B H3B1 110.6 . . ?
C8B C3B H3B1 110.6 . . ?
O15B C3B H3B2 110.6 . . ?
C8B C3B H3B2 110.6 . . ?
H3B1 C3B H3B2 108.7 . . ?
O14B C4B C5B 108.6(12) . . ?
O14B C4B H4B1 110.0 . . ?
C5B C4B H4B1 110.0 . . ?
O14B C4B H4B2 110.0 . . ?
C5B C4B H4B2 110.0 . . ?
H4B1 C4B H4B2 108.4 . . ?
O16B C5B C4B 106.3(12) . . ?
O16B C5B H5B1 110.5 . . ?
C4B C5B H5B1 110.5 . . ?
O16B C5B H5B2 110.5 . . ?
C4B C5B H5B2 110.5 . . ?
H5B1 C5B H5B2 108.7 . . ?
C6B O16B C5B 115.9(8) . . ?
O16B C6B C7B 105.4(11) . . ?
O16B C6B H6B1 110.7 . . ?
C7B C6B H6B1 110.7 . . ?
O16B C6B H6B2 110.7 . . ?
C7B C6B H6B2 110.7 . . ?
H6B1 C6B H6B2 108.8 . . ?
O17B C7B C6B 108.7(12) . . ?
O17B C7B H7B1 110.0 . . ?
C6B C7B H7B1 110.0 . . ?
O17B C7B H7B2 110.0 . . ?
C6B C7B H7B2 110.0 . . ?
H7B1 C7B H7B2 108.3 . . ?
C8B O17B C7B 113.1(11) . . ?
O17B C8B C3B 110.1(10) . . ?
O17B C8B H8B1 109.6 . . ?
C3B C8B H8B1 109.6 . . ?
O17B C8B H8B2 109.6 . . ?
C3B C8B H8B2 109.6 . . ?
H8B1 C8B H8B2 108.2 . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.086



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
