# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_2-2
_database_code_depnum_ccdc_archive 'CCDC 2277418'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 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         'C22 H26 I2 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C92 H92 B2 I4 Mn2 N8 O4'
_chemical_formula_weight         2012.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   14.0279(13)
_cell_length_b                   14.7648(14)
_cell_length_c                   22.5056(17)
_cell_angle_alpha                74.300(3)
_cell_angle_beta                 83.940(3)
_cell_angle_gamma                74.377(3)
_cell_volume                     4319.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10232
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      20.388

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.777
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11715
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         20.388
_diffrn_reflns_theta_full        20.388
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             7984
_reflns_number_gt                4905
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0479P)²+21.4609P] 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_number_reflns         7984
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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 -0.05795(17) 0.78768(14) 0.34594(9) 0.0445(6) Uani 1 1 d . . . . .
O1 O -0.0121(7) 0.7234(6) 0.4248(4) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.0579(12) 0.6382(10) 0.4375(6) 0.044(4) Uani 1 1 d . . . . .
C2 C 0.1248(13) 0.6217(10) 0.4827(6) 0.052(4) Uani 1 1 d . . . . .
H1 H 0.1184 0.6683 0.5046 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1999(12) 0.5389(12) 0.4961(6) 0.054(4) Uani 1 1 d . . . . .
H2 H 0.2448 0.5309 0.5258 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2092(13) 0.4676(10) 0.4660(7) 0.062(5) Uani 1 1 d . . . . .
I1 I 0.33203(9) 0.34574(7) 0.48043(5) 0.0688(4) Uani 1 1 d . . . . .
C5 C 0.1404(12) 0.4776(10) 0.4248(6) 0.051(4) Uani 1 1 d . . . . .
H3 H 0.1442 0.4274 0.4064 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0643(12) 0.5626(10) 0.4098(6) 0.048(4) Uani 1 1 d . . . . .
C7 C -0.0094(12) 0.5715(10) 0.3672(6) 0.049(4) Uani 1 1 d . . . . .
H4 H -0.0158 0.5143 0.3601 0.059 Uiso 1 1 calc R U . . .
N1 N -0.0671(9) 0.6512(8) 0.3380(5) 0.043(3) Uani 1 1 d . . . . .
C8 C -0.1450(11) 0.6448(10) 0.3019(7) 0.049(4) Uani 1 1 d . . . . .
H5 H -0.1333 0.5791 0.2974 0.059 Uiso 1 1 calc R U . . .
H6 H -0.1454 0.6886 0.2611 0.059 Uiso 1 1 calc R U . . .
C9 C -0.2432(14) 0.6723(11) 0.3358(7) 0.069(5) Uani 1 1 d . . . . .
H7 H -0.2379 0.6312 0.3776 0.082 Uiso 1 1 calc R U . . .
H8 H -0.2929 0.6568 0.3161 0.082 Uiso 1 1 calc R U . . .
C10 C -0.2817(12) 0.7792(10) 0.3397(7) 0.065(5) Uani 1 1 d . . . . .
H9 H -0.2848 0.8222 0.2985 0.078 Uiso 1 1 calc R U . . .
H10 H -0.3480 0.7891 0.3584 0.078 Uiso 1 1 calc R U . . .
N2 N -0.2149(9) 0.8029(8) 0.3772(5) 0.054(3) Uani 1 1 d . . . . .
H11 H -0.2159 0.7600 0.4188 0.065 Uiso 1 1 calc R U . . .
C11 C -0.2576(12) 0.9046(10) 0.3826(7) 0.066(5) Uani 1 1 d . . . . .
H12 H -0.3183 0.9078 0.4079 0.080 Uiso 1 1 calc R U . . .
H13 H -0.2736 0.9475 0.3420 0.080 Uiso 1 1 calc R U . . .
C12 C -0.1842(15) 0.9372(11) 0.4114(8) 0.073(5) Uani 1 1 d . . . . .
H14 H -0.2113 1.0043 0.4132 0.087 Uiso 1 1 calc R U . . .
H15 H -0.1722 0.8975 0.4532 0.087 Uiso 1 1 calc R U . . .
N3 N -0.0916(12) 0.9285(8) 0.3750(6) 0.061(4) Uani 1 1 d . . . . .
H16 H -0.1021 0.9819 0.3375 0.073 Uiso 1 1 calc R U . . .
C13 C -0.0142(16) 0.9401(11) 0.4089(9) 0.087(6) Uani 1 1 d . . . . .
H17 H -0.0025 0.8879 0.4464 0.104 Uiso 1 1 calc R U . . .
H18 H -0.0371 1.0010 0.4209 0.104 Uiso 1 1 calc R U . . .
C14 C 0.0842(15) 0.9394(11) 0.3712(9) 0.079(6) Uani 1 1 d . . . . .
H19 H 0.0714 0.9902 0.3331 0.095 Uiso 1 1 calc R U . . .
H20 H 0.1291 0.9554 0.3943 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1360(13) 0.8439(12) 0.3549(7) 0.079(6) Uani 1 1 d . . . . .
H21 H 0.2001 0.8477 0.3350 0.094 Uiso 1 1 calc R U . . .
H22 H 0.1463 0.7912 0.3922 0.094 Uiso 1 1 calc R U . . .
N4 N 0.0733(9) 0.8253(8) 0.3128(6) 0.055(4) Uani 1 1 d . . . . .
C16 C 0.0963(12) 0.8471(10) 0.2552(8) 0.059(5) Uani 1 1 d . . . . .
H23 H 0.1570 0.8624 0.2446 0.071 Uiso 1 1 calc R U . . .
C17 C 0.0394(12) 0.8505(9) 0.2050(7) 0.047(4) Uani 1 1 d . . . . .
C18 C 0.0830(13) 0.8586(10) 0.1462(8) 0.066(5) Uani 1 1 d . . . . .
H24 H 0.1488 0.8613 0.1397 0.080 Uiso 1 1 calc R U . . .
C19 C 0.0281(15) 0.8626(10) 0.0967(6) 0.062(5) Uani 1 1 d . . . . .
C20 C -0.0713(13) 0.8663(10) 0.1068(7) 0.057(4) Uani 1 1 d . . . . .
H25 H -0.1095 0.8741 0.0736 0.068 Uiso 1 1 calc R U . . .
C21 C -0.1141(12) 0.8589(8) 0.1631(6) 0.044(4) Uiso 1 1 d . . . . .
H26 H -0.1808 0.8591 0.1686 0.053 Uiso 1 1 calc R U . . .
C22 C -0.0603(12) 0.8509(9) 0.2140(6) 0.043(4) Uani 1 1 d . . . . .
O2 O -0.1083(7) 0.8480(6) 0.2679(4) 0.049(3) Uani 1 1 d . . . . .
I2 I 0.09813(11) 0.87044(10) 0.00868(5) 0.0985(5) Uani 1 1 d . . . . .
Mn2 Mn 0.49461(18) 0.26189(14) 0.18514(9) 0.0465(6) Uani 1 1 d . . . . .
O3 O 0.4409(8) 0.3199(6) 0.1086(4) 0.051(3) Uani 1 1 d . . . . .
C23 C 0.3473(15) 0.3235(9) 0.0943(7) 0.050(5) Uani 1 1 d . . . . .
C24 C 0.3348(14) 0.3303(11) 0.0322(7) 0.064(5) Uani 1 1 d . . . . .
H27 H 0.3883 0.3334 0.0042 0.077 Uiso 1 1 calc R U . . .
C25 C 0.2497(15) 0.3325(11) 0.0128(7) 0.058(5) Uani 1 1 d . . . . .
H28 H 0.2446 0.3331 -0.0282 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1645(13) 0.3340(10) 0.0534(8) 0.054(5) Uani 1 1 d . . . . .
I3 I 0.02845(11) 0.33061(10) 0.02557(5) 0.0999(5) Uani 1 1 d . . . . .
C27 C 0.1757(13) 0.3307(9) 0.1141(7) 0.052(4) Uani 1 1 d . . . . .
H29 H 0.1208 0.3341 0.1412 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2686(12) 0.3224(9) 0.1355(7) 0.040(4) Uani 1 1 d . . . . .
C29 C 0.2762(12) 0.3258(9) 0.1976(6) 0.046(4) Uani 1 1 d . . . . .
H30 H 0.2176 0.3429 0.2201 0.055 Uiso 1 1 calc R U . . .
N5 N 0.3569(10) 0.3074(7) 0.2243(4) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.3492(12) 0.3353(9) 0.2843(6) 0.053(4) Uani 1 1 d . . . . .
H31 H 0.3889 0.2826 0.3146 0.064 Uiso 1 1 calc R U . . .
H32 H 0.2809 0.3466 0.2997 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3846(15) 0.4258(10) 0.2754(7) 0.072(6) Uani 1 1 d . . . . .
H33 H 0.3455 0.4768 0.2438 0.086 Uiso 1 1 calc R U . . .
H34 H 0.3711 0.4464 0.3135 0.086 Uiso 1 1 calc R U . . .
C32 C 0.4923(15) 0.4177(10) 0.2574(7) 0.068(5) Uani 1 1 d . . . . .
H35 H 0.5074 0.4782 0.2570 0.082 Uiso 1 1 calc R U . . .
H36 H 0.5318 0.3667 0.2887 0.082 Uiso 1 1 calc R U . . .
N6 N 0.5221(11) 0.3964(8) 0.1963(5) 0.058(4) Uani 1 1 d . . . . .
H37 H 0.4848 0.4507 0.1650 0.069 Uiso 1 1 calc R U . . .
C33 C 0.6259(16) 0.3905(12) 0.1822(8) 0.081(6) Uani 1 1 d . . . . .
H38 H 0.6638 0.3489 0.2175 0.098 Uiso 1 1 calc R U . . .
H39 H 0.6371 0.4548 0.1746 0.098 Uiso 1 1 calc R U . . .
C34 C 0.6624(14) 0.3501(11) 0.1255(8) 0.087(6) Uani 1 1 d . . . . .
H40 H 0.6297 0.3946 0.0891 0.104 Uiso 1 1 calc R U . . .
H41 H 0.7332 0.3429 0.1189 0.104 Uiso 1 1 calc R U . . .
N7 N 0.6397(10) 0.2533(10) 0.1362(6) 0.064(4) Uani 1 1 d . . . . .
H42 H 0.666(8) 0.217(7) 0.168(4) 0.01(3) Uiso 1 1 d . . . . .
C35 C 0.6548(13) 0.2166(12) 0.0802(7) 0.076(5) Uani 1 1 d . . . . .
H43 H 0.7211 0.2172 0.0631 0.092 Uiso 1 1 calc R U . . .
H44 H 0.6083 0.2601 0.0496 0.092 Uiso 1 1 calc R U . . .
C36 C 0.6416(15) 0.1148(12) 0.0921(7) 0.083(6) Uani 1 1 d . . . . .
H45 H 0.6870 0.0723 0.1236 0.099 Uiso 1 1 calc R U . . .
H46 H 0.6607 0.0930 0.0546 0.099 Uiso 1 1 calc R U . . .
C37 C 0.5383(14) 0.1027(11) 0.1125(7) 0.067(5) Uani 1 1 d . . . . .
H47 H 0.4912 0.1480 0.0829 0.080 Uiso 1 1 calc R U . . .
H48 H 0.5357 0.0373 0.1135 0.080 Uiso 1 1 calc R U . . .
N8 N 0.5105(9) 0.1205(8) 0.1748(5) 0.053(3) Uani 1 1 d . . . . .
C38 C 0.5064(12) 0.0492(11) 0.2200(7) 0.059(5) Uani 1 1 d . . . . .
H49 H 0.5099 -0.0099 0.2116 0.071 Uiso 1 1 calc R U . . .
C39 C 0.4969(10) 0.0524(9) 0.2838(7) 0.045(4) Uani 1 1 d . . . . .
C40 C 0.4657(11) -0.0212(9) 0.3315(8) 0.060(5) Uani 1 1 d . . . . .
H50 H 0.4478 -0.0712 0.3213 0.073 Uiso 1 1 calc R U . . .
C41 C 0.4619(12) -0.0183(11) 0.3921(6) 0.060(5) Uani 1 1 d . . . . .
I4 I 0.40795(12) -0.12511(9) 0.45799(5) 0.0965(5) Uani 1 1 d . . . . .
C42 C 0.4923(13) 0.0515(11) 0.4076(7) 0.067(5) Uani 1 1 d . . . . .
H51 H 0.4917 0.0512 0.4490 0.080 Uiso 1 1 calc R U . . .
C43 C 0.5237(12) 0.1220(10) 0.3640(7) 0.057(5) Uani 1 1 d . . . . .
H52 H 0.5453 0.1685 0.3760 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5239(10) 0.1256(9) 0.3014(6) 0.041(4) Uani 1 1 d . . . . .
O4 O 0.5525(7) 0.1985(6) 0.2615(4) 0.051(3) Uani 1 1 d . . . . .
B1 B 0.9382(13) 0.2872(11) 0.2962(7) 0.041(5) Uani 1 1 d . . . . .
C45 C 0.9149(13) 0.2128(9) 0.2600(7) 0.047(4) Uani 1 1 d . . . . .
C46 C 0.9763(14) 0.1878(11) 0.2090(8) 0.074(5) Uani 1 1 d . . . . .
H53 H 1.0318 0.2122 0.1963 0.089 Uiso 1 1 calc R U . . .
C47 C 0.9529(18) 0.1267(13) 0.1782(8) 0.096(7) Uani 1 1 d . . . . .
H54 H 0.9944 0.1114 0.1454 0.115 Uiso 1 1 calc R U . . .
C48 C 0.875(2) 0.0891(12) 0.1930(11) 0.092(8) Uani 1 1 d . . . . .
H55 H 0.8608 0.0489 0.1714 0.111 Uiso 1 1 calc R U . . .
C49 C 0.8161(15) 0.1126(11) 0.2414(10) 0.078(6) Uani 1 1 d . . . . .
H56 H 0.7606 0.0882 0.2531 0.093 Uiso 1 1 calc R U . . .
C50 C 0.8367(13) 0.1717(10) 0.2737(6) 0.056(5) Uani 1 1 d . . . . .
H57 H 0.7946 0.1843 0.3069 0.067 Uiso 1 1 calc R U . . .
C51 C 0.8389(12) 0.3224(11) 0.3376(6) 0.050(4) Uani 1 1 d . . . . .
C52 C 0.8203(16) 0.2610(13) 0.3938(8) 0.080(6) Uani 1 1 d . . . . .
H58 H 0.8679 0.2034 0.4083 0.096 Uiso 1 1 calc R U . . .
C53 C 0.734(2) 0.2817(18) 0.4295(10) 0.101(8) Uani 1 1 d . . . . .
H59 H 0.7230 0.2366 0.4657 0.122 Uiso 1 1 calc R U . . .
C54 C 0.663(2) 0.370(2) 0.4111(11) 0.111(9) Uani 1 1 d . . . . .
H60 H 0.6062 0.3854 0.4356 0.133 Uiso 1 1 calc R U . . .
C55 C 0.6787(14) 0.4323(14) 0.3564(10) 0.080(6) Uani 1 1 d . . . . .
H61 H 0.6315 0.4906 0.3428 0.096 Uiso 1 1 calc R U . . .
C56 C 0.7672(14) 0.4095(11) 0.3195(7) 0.058(5) Uani 1 1 d . . . . .
H62 H 0.7770 0.4538 0.2826 0.070 Uiso 1 1 calc R U . . .
C57 C 0.9630(11) 0.3830(9) 0.2456(6) 0.043(4) Uani 1 1 d . . . . .
C58 C 0.9202(11) 0.4202(11) 0.1872(7) 0.061(5) Uani 1 1 d . . . . .
H63 H 0.8766 0.3898 0.1767 0.073 Uiso 1 1 calc R U . . .
C59 C 0.9413(14) 0.5012(12) 0.1445(6) 0.069(5) Uani 1 1 d . . . . .
H64 H 0.9125 0.5226 0.1062 0.083 Uiso 1 1 calc R U . . .
C60 C 1.0014(14) 0.5482(11) 0.1574(8) 0.073(5) Uani 1 1 d . . . . .
H65 H 1.0130 0.6031 0.1288 0.087 Uiso 1 1 calc R U . . .
C61 C 1.0469(13) 0.5152(10) 0.2139(7) 0.062(5) Uani 1 1 d . . . . .
H66 H 1.0894 0.5475 0.2236 0.074 Uiso 1 1 calc R U . . .
C62 C 1.0277(12) 0.4331(9) 0.2556(6) 0.052(4) Uani 1 1 d . . . . .
H67 H 1.0605 0.4102 0.2926 0.062 Uiso 1 1 calc R U . . .
C63 C 1.0355(12) 0.2367(10) 0.3376(6) 0.043(4) Uani 1 1 d . . . . .
C64 C 1.1220(14) 0.1746(11) 0.3208(7) 0.058(5) Uani 1 1 d . . . . .
H68 H 1.1219 0.1542 0.2851 0.070 Uiso 1 1 calc R U . . .
C65 C 1.2058(15) 0.1420(11) 0.3529(9) 0.076(6) Uani 1 1 d . . . . .
H69 H 1.2608 0.1009 0.3389 0.092 Uiso 1 1 calc R U . . .
C66 C 1.2106(16) 0.1684(14) 0.4049(9) 0.076(6) Uani 1 1 d . . . . .
H70 H 1.2690 0.1455 0.4264 0.092 Uiso 1 1 calc R U . . .
C67 C 1.1301(18) 0.2290(12) 0.4267(7) 0.074(6) Uani 1 1 d . . . . .
H71 H 1.1322 0.2475 0.4628 0.089 Uiso 1 1 calc R U . . .
C68 C 1.0444(13) 0.2616(10) 0.3917(7) 0.057(4) Uani 1 1 d . . . . .
H72 H 0.9896 0.3030 0.4058 0.069 Uiso 1 1 calc R U . . .
B2 B 0.4262(12) 0.7484(10) 0.1811(7) 0.038(4) Uani 1 1 d . . . . .
C69 C 0.4122(12) 0.7060(9) 0.2574(6) 0.044(4) Uani 1 1 d . . . . .
C70 C 0.4742(13) 0.7180(11) 0.2969(8) 0.072(5) Uani 1 1 d . . . . .
H73 H 0.5238 0.7494 0.2801 0.086 Uiso 1 1 calc R U . . .
C71 C 0.4653(16) 0.6843(14) 0.3621(8) 0.093(6) Uani 1 1 d . . . . .
H74 H 0.5091 0.6925 0.3873 0.112 Uiso 1 1 calc R U . . .
C72 C 0.3922(19) 0.6401(14) 0.3871(9) 0.100(7) Uani 1 1 d . . . . .
H75 H 0.3862 0.6163 0.4297 0.120 Uiso 1 1 calc R U . . .
C73 C 0.3280(16) 0.6308(11) 0.3496(8) 0.078(6) Uani 1 1 d . . . . .
H76 H 0.2760 0.6029 0.3665 0.094 Uiso 1 1 calc R U . . .
C74 C 0.3397(13) 0.6622(10) 0.2877(7) 0.064(5) Uani 1 1 d . . . . .
H77 H 0.2947 0.6534 0.2635 0.077 Uiso 1 1 calc R U . . .
C75 C 0.5429(12) 0.7471(9) 0.1639(6) 0.049(4) Uani 1 1 d . . . . .
C76 C 0.5723(13) 0.8210(10) 0.1192(6) 0.057(4) Uani 1 1 d . . . . .
H78 H 0.5249 0.8763 0.1005 0.068 Uiso 1 1 calc R U . . .
C77 C 0.6740(15) 0.8127(12) 0.1017(8) 0.071(5) Uani 1 1 d . . . . .
H79 H 0.6927 0.8628 0.0719 0.085 Uiso 1 1 calc R U . . .
C78 C 0.7446(14) 0.7316(15) 0.1281(8) 0.071(5) Uani 1 1 d . . . . .
H80 H 0.8113 0.7268 0.1173 0.085 Uiso 1 1 calc R U . . .
C79 C 0.7157(12) 0.6575(12) 0.1709(7) 0.057(4) Uani 1 1 d . . . . .
H81 H 0.7631 0.6011 0.1879 0.068 Uiso 1 1 calc R U . . .
C80 C 0.6186(12) 0.6649(10) 0.1890(6) 0.051(4) Uiso 1 1 d . . . . .
H82 H 0.6018 0.6139 0.2190 0.061 Uiso 1 1 calc R U . . .
C81 C 0.3562(11) 0.8606(10) 0.1607(7) 0.045(4) Uani 1 1 d . . . . .
C82 C 0.3301(12) 0.9015(10) 0.0995(8) 0.064(5) Uani 1 1 d . . . . .
H83 H 0.3472 0.8632 0.0715 0.077 Uiso 1 1 calc R U . . .
C83 C 0.2773(15) 1.0017(14) 0.0787(9) 0.091(6) Uani 1 1 d . . . . .
H84 H 0.2618 1.0293 0.0375 0.109 Uiso 1 1 calc R U . . .
C84 C 0.2509(16) 1.0547(14) 0.1213(12) 0.100(7) Uani 1 1 d . . . . .
H85 H 0.2144 1.1189 0.1092 0.120 Uiso 1 1 calc R U . . .
C85 C 0.2759(14) 1.0172(13) 0.1801(10) 0.085(6) Uani 1 1 d . . . . .
H86 H 0.2573 1.0554 0.2081 0.102 Uiso 1 1 calc R U . . .
C86 C 0.3299(12) 0.9206(12) 0.1996(8) 0.063(5) Uani 1 1 d . . . . .
H87 H 0.3484 0.8963 0.2405 0.076 Uiso 1 1 calc R U . . .
C87 C 0.3949(12) 0.6806(9) 0.1409(6) 0.043(4) Uani 1 1 d . . . . .
C88 C 0.2968(13) 0.6706(10) 0.1444(7) 0.059(4) Uani 1 1 d . . . . .
H88 H 0.2505 0.7007 0.1704 0.070 Uiso 1 1 calc R U . . .
C89 C 0.2669(19) 0.6176(14) 0.1107(9) 0.095(8) Uani 1 1 d . . . . .
H89 H 0.2018 0.6126 0.1140 0.114 Uiso 1 1 calc R U . . .
C90 C 0.336(2) 0.5721(14) 0.0718(10) 0.099(9) Uani 1 1 d . . . . .
H90 H 0.3184 0.5362 0.0486 0.119 Uiso 1 1 calc R U . . .
C91 C 0.4285(16) 0.5815(10) 0.0690(7) 0.065(5) Uani 1 1 d . . . . .
H91 H 0.4745 0.5513 0.0430 0.078 Uiso 1 1 calc R U . . .
C92 C 0.4602(11) 0.6330(9) 0.1021(6) 0.041(4) Uani 1 1 d . . . . .
H92 H 0.5261 0.6358 0.0984 0.049 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 O2 1.858(8) . ?
Mn1 O1 1.862(8) . ?
Mn1 N4 2.072(12) . ?
Mn1 N1 2.109(10) . ?
Mn1 N2 2.210(13) . ?
Mn1 N3 2.262(11) . ?
O1 C1 1.352(15) . ?
C1 C2 1.386(18) . ?
C1 C6 1.399(17) . ?
C2 C3 1.368(18) . ?
C2 H1 0.9300 . ?
C3 C4 1.368(19) . ?
C3 H2 0.9300 . ?
C4 C5 1.361(18) . ?
C4 I1 2.108(16) . ?
C5 C6 1.398(18) . ?
C5 H3 0.9300 . ?
C6 C7 1.438(18) . ?
C7 N1 1.285(15) . ?
C7 H4 0.9300 . ?
N1 C8 1.466(16) . ?
C8 C9 1.51(2) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?
C9 C10 1.548(19) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
C10 N2 1.488(17) . ?
C10 H9 0.9700 . ?
C10 H10 0.9700 . ?
N2 C11 1.492(16) . ?
N2 H11 0.9800 . ?
C11 C12 1.51(2) . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
C12 N3 1.456(19) . ?
C12 H14 0.9700 . ?
C12 H15 0.9700 . ?
N3 C13 1.462(19) . ?
N3 H16 0.9800 . ?
C13 C14 1.54(2) . ?
C13 H17 0.9700 . ?
C13 H18 0.9700 . ?
C14 C15 1.52(2) . ?
C14 H19 0.9700 . ?
C14 H20 0.9700 . ?
C15 N4 1.481(17) . ?
C15 H21 0.9700 . ?
C15 H22 0.9700 . ?
N4 C16 1.276(17) . ?
C16 C17 1.432(19) . ?
C16 H23 0.9300 . ?
C17 C18 1.386(19) . ?
C17 C22 1.392(19) . ?
C18 C19 1.40(2) . ?
C18 H24 0.9300 . ?
C19 C20 1.38(2) . ?
C19 I2 2.105(13) . ?
C20 C21 1.332(18) . ?
C20 H25 0.9300 . ?
C21 C22 1.398(17) . ?
C21 H26 0.9300 . ?
C22 O2 1.321(15) . ?
Mn2 O3 1.843(9) . ?
Mn2 O4 1.872(8) . ?
Mn2 N5 2.054(13) . ?
Mn2 N8 2.113(11) . ?
Mn2 N7 2.198(14) . ?
Mn2 N6 2.204(11) . ?
O3 C23 1.369(17) . ?
C23 C28 1.365(19) . ?
C23 C24 1.401(18) . ?
C24 C25 1.30(2) . ?
C24 H27 0.9300 . ?
C25 C26 1.43(2) . ?
C25 H28 0.9300 . ?
C26 C27 1.379(18) . ?
C26 I3 2.087(14) . ?
C27 C28 1.400(19) . ?
C27 H29 0.9300 . ?
C28 C29 1.427(18) . ?
C29 N5 1.267(16) . ?
C29 H30 0.9300 . ?
N5 C30 1.500(15) . ?
C30 C31 1.505(18) . ?
C30 H31 0.9700 . ?
C30 H32 0.9700 . ?
C31 C32 1.50(2) . ?
C31 H33 0.9700 . ?
C31 H34 0.9700 . ?
C32 N6 1.485(18) . ?
C32 H35 0.9700 . ?
C32 H36 0.9700 . ?
N6 C33 1.44(2) . ?
N6 H37 0.9800 . ?
C33 C34 1.54(2) . ?
C33 H38 0.9700 . ?
C33 H39 0.9700 . ?
C34 N7 1.498(18) . ?
C34 H40 0.9700 . ?
C34 H41 0.9700 . ?
N7 C35 1.477(18) . ?
N7 H42 0.83(9) . ?
C35 C36 1.51(2) . ?
C35 H43 0.9700 . ?
C35 H44 0.9700 . ?
C36 C37 1.52(2) . ?
C36 H45 0.9700 . ?
C36 H46 0.9700 . ?
C37 N8 1.489(17) . ?
C37 H47 0.9700 . ?
C37 H48 0.9700 . ?
N8 C38 1.260(16) . ?
C38 C39 1.440(18) . ?
C38 H49 0.9300 . ?
C39 C44 1.398(17) . ?
C39 C40 1.432(18) . ?
C40 C41 1.370(18) . ?
C40 H50 0.9300 . ?
C41 C42 1.351(18) . ?
C41 I4 2.098(13) . ?
C42 C43 1.358(18) . ?
C42 H51 0.9300 . ?
C43 C44 1.394(17) . ?
C43 H52 0.9300 . ?
C44 O4 1.327(14) . ?
B1 C63 1.62(2) . ?
B1 C51 1.64(2) . ?
B1 C45 1.65(2) . ?
B1 C57 1.651(19) . ?
C45 C50 1.362(19) . ?
C45 C46 1.43(2) . ?
C46 C47 1.40(2) . ?
C46 H53 0.9300 . ?
C47 C48 1.33(3) . ?
C47 H54 0.9300 . ?
C48 C49 1.36(3) . ?
C48 H55 0.9300 . ?
C49 C50 1.38(2) . ?
C49 H56 0.9300 . ?
C50 H57 0.9300 . ?
C51 C52 1.387(19) . ?
C51 C56 1.391(19) . ?
C52 C53 1.39(3) . ?
C52 H58 0.9300 . ?
C53 C54 1.40(3) . ?
C53 H59 0.9300 . ?
C54 C55 1.36(2) . ?
C54 H60 0.9300 . ?
C55 C56 1.43(2) . ?
C55 H61 0.9300 . ?
C56 H62 0.9300 . ?
C57 C62 1.384(17) . ?
C57 C58 1.411(17) . ?
C58 C59 1.396(18) . ?
C58 H63 0.9300 . ?
C59 C60 1.32(2) . ?
C59 H64 0.9300 . ?
C60 C61 1.39(2) . ?
C60 H65 0.9300 . ?
C61 C62 1.390(17) . ?
C61 H66 0.9300 . ?
C62 H67 0.9300 . ?
C63 C68 1.391(18) . ?
C63 C64 1.395(19) . ?
C64 C65 1.35(2) . ?
C64 H68 0.9300 . ?
C65 C66 1.34(2) . ?
C65 H69 0.9300 . ?
C66 C67 1.38(2) . ?
C66 H70 0.9300 . ?
C67 C68 1.41(2) . ?
C67 H71 0.9300 . ?
C68 H72 0.9300 . ?
B2 C75 1.64(2) . ?
B2 C81 1.65(2) . ?
B2 C69 1.67(2) . ?
B2 C87 1.681(19) . ?
C69 C74 1.374(19) . ?
C69 C70 1.381(19) . ?
C70 C71 1.42(2) . ?
C70 H73 0.9300 . ?
C71 C72 1.35(2) . ?
C71 H74 0.9300 . ?
C72 C73 1.35(2) . ?
C72 H75 0.9300 . ?
C73 C74 1.352(19) . ?
C73 H76 0.9300 . ?
C74 H77 0.9300 . ?
C75 C76 1.391(18) . ?
C75 C80 1.407(18) . ?
C76 C77 1.42(2) . ?
C76 H78 0.9300 . ?
C77 C78 1.37(2) . ?
C77 H79 0.9300 . ?
C78 C79 1.368(19) . ?
C78 H80 0.9300 . ?
C79 C80 1.365(19) . ?
C79 H81 0.9300 . ?
C80 H82 0.9300 . ?
C81 C86 1.364(19) . ?
C81 C82 1.391(18) . ?
C82 C83 1.44(2) . ?
C82 H83 0.9300 . ?
C83 C84 1.36(2) . ?
C83 H84 0.9300 . ?
C84 C85 1.33(2) . ?
C84 H85 0.9300 . ?
C85 C86 1.40(2) . ?
C85 H86 0.9300 . ?
C86 H87 0.9300 . ?
C87 C92 1.382(18) . ?
C87 C88 1.415(19) . ?
C88 C89 1.39(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.40(3) . ?
C89 H89 0.9300 . ?
C90 C91 1.33(2) . ?
C90 H90 0.9300 . ?
C91 C92 1.374(18) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 177.1(4) . . ?
O2 Mn1 N4 88.3(5) . . ?
O1 Mn1 N4 94.3(5) . . ?
O2 Mn1 N1 91.3(4) . . ?
O1 Mn1 N1 86.5(4) . . ?
N4 Mn1 N1 115.6(5) . . ?
O2 Mn1 N2 84.9(4) . . ?
O1 Mn1 N2 93.0(4) . . ?
N4 Mn1 N2 159.9(4) . . ?
N1 Mn1 N2 83.5(4) . . ?
O2 Mn1 N3 93.6(4) . . ?
O1 Mn1 N3 87.9(4) . . ?
N4 Mn1 N3 82.6(5) . . ?
N1 Mn1 N3 161.3(5) . . ?
N2 Mn1 N3 79.0(5) . . ?
C1 O1 Mn1 123.4(8) . . ?
O1 C1 C2 118.8(13) . . ?
O1 C1 C6 123.9(12) . . ?
C2 C1 C6 117.2(14) . . ?
C3 C2 C1 121.9(13) . . ?
C3 C2 H1 119.1 . . ?
C1 C2 H1 119.1 . . ?
C2 C3 C4 120.4(13) . . ?
C2 C3 H2 119.8 . . ?
C4 C3 H2 119.8 . . ?
C5 C4 C3 119.5(15) . . ?
C5 C4 I1 119.9(12) . . ?
C3 C4 I1 120.5(12) . . ?
C4 C5 C6 120.7(13) . . ?
C4 C5 H3 119.6 . . ?
C6 C5 H3 119.6 . . ?
C5 C6 C1 120.0(13) . . ?
C5 C6 C7 120.3(13) . . ?
C1 C6 C7 119.7(14) . . ?
N1 C7 C6 126.2(12) . . ?
N1 C7 H4 116.9 . . ?
C6 C7 H4 116.9 . . ?
C7 N1 C8 118.0(11) . . ?
C7 N1 Mn1 121.7(9) . . ?
C8 N1 Mn1 120.1(9) . . ?
N1 C8 C9 108.0(12) . . ?
N1 C8 H5 110.1 . . ?
C9 C8 H5 110.1 . . ?
N1 C8 H6 110.1 . . ?
C9 C8 H6 110.1 . . ?
H5 C8 H6 108.4 . . ?
C8 C9 C10 117.7(12) . . ?
C8 C9 H7 107.9 . . ?
C10 C9 H7 107.9 . . ?
C8 C9 H8 107.9 . . ?
C10 C9 H8 107.9 . . ?
H7 C9 H8 107.2 . . ?
N2 C10 C9 110.2(12) . . ?
N2 C10 H9 109.6 . . ?
C9 C10 H9 109.6 . . ?
N2 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
H9 C10 H10 108.1 . . ?
C10 N2 C11 108.4(12) . . ?
C10 N2 Mn1 118.1(9) . . ?
C11 N2 Mn1 108.3(9) . . ?
C10 N2 H11 107.2 . . ?
C11 N2 H11 107.2 . . ?
Mn1 N2 H11 107.2 . . ?
N2 C11 C12 110.1(13) . . ?
N2 C11 H12 109.6 . . ?
C12 C11 H12 109.6 . . ?
N2 C11 H13 109.6 . . ?
C12 C11 H13 109.6 . . ?
H12 C11 H13 108.2 . . ?
N3 C12 C11 109.9(13) . . ?
N3 C12 H14 109.7 . . ?
C11 C12 H14 109.7 . . ?
N3 C12 H15 109.7 . . ?
C11 C12 H15 109.7 . . ?
H14 C12 H15 108.2 . . ?
C12 N3 C13 110.1(14) . . ?
C12 N3 Mn1 108.1(9) . . ?
C13 N3 Mn1 115.6(10) . . ?
C12 N3 H16 107.6 . . ?
C13 N3 H16 107.6 . . ?
Mn1 N3 H16 107.6 . . ?
N3 C13 C14 113.0(15) . . ?
N3 C13 H17 109.0 . . ?
C14 C13 H17 109.0 . . ?
N3 C13 H18 109.0 . . ?
C14 C13 H18 109.0 . . ?
H17 C13 H18 107.8 . . ?
C15 C14 C13 115.5(13) . . ?
C15 C14 H19 108.4 . . ?
C13 C14 H19 108.4 . . ?
C15 C14 H20 108.4 . . ?
C13 C14 H20 108.4 . . ?
H19 C14 H20 107.5 . . ?
N4 C15 C14 108.7(13) . . ?
N4 C15 H21 109.9 . . ?
C14 C15 H21 109.9 . . ?
N4 C15 H22 109.9 . . ?
C14 C15 H22 109.9 . . ?
H21 C15 H22 108.3 . . ?
C16 N4 C15 117.0(14) . . ?
C16 N4 Mn1 122.2(11) . . ?
C15 N4 Mn1 120.0(11) . . ?
N4 C16 C17 127.5(16) . . ?
N4 C16 H23 116.2 . . ?
C17 C16 H23 116.2 . . ?
C18 C17 C22 119.5(15) . . ?
C18 C17 C16 119.6(16) . . ?
C22 C17 C16 120.8(14) . . ?
C17 C18 C19 120.2(16) . . ?
C17 C18 H24 119.9 . . ?
C19 C18 H24 119.9 . . ?
C20 C19 C18 118.6(13) . . ?
C20 C19 I2 122.3(13) . . ?
C18 C19 I2 119.0(14) . . ?
C21 C20 C19 121.6(15) . . ?
C21 C20 H25 119.2 . . ?
C19 C20 H25 119.2 . . ?
C20 C21 C22 121.1(16) . . ?
C20 C21 H26 119.5 . . ?
C22 C21 H26 119.5 . . ?
O2 C22 C17 123.2(14) . . ?
O2 C22 C21 118.0(15) . . ?
C17 C22 C21 118.8(14) . . ?
C22 O2 Mn1 127.7(10) . . ?
O3 Mn2 O4 177.5(4) . . ?
O3 Mn2 N5 88.4(4) . . ?
O4 Mn2 N5 93.5(4) . . ?
O3 Mn2 N8 92.7(4) . . ?
O4 Mn2 N8 85.2(4) . . ?
N5 Mn2 N8 108.6(4) . . ?
O3 Mn2 N7 86.2(5) . . ?
O4 Mn2 N7 92.3(5) . . ?
N5 Mn2 N7 165.3(5) . . ?
N8 Mn2 N7 85.4(5) . . ?
O3 Mn2 N6 94.1(4) . . ?
O4 Mn2 N6 87.6(4) . . ?
N5 Mn2 N6 85.5(5) . . ?
N8 Mn2 N6 164.5(5) . . ?
N7 Mn2 N6 81.2(5) . . ?
C23 O3 Mn2 124.8(8) . . ?
C28 C23 O3 124.7(13) . . ?
C28 C23 C24 120.1(16) . . ?
O3 C23 C24 115.3(16) . . ?
C25 C24 C23 121.3(17) . . ?
C25 C24 H27 119.3 . . ?
C23 C24 H27 119.3 . . ?
C24 C25 C26 121.0(14) . . ?
C24 C25 H28 119.5 . . ?
C26 C25 H28 119.5 . . ?
C27 C26 C25 117.8(13) . . ?
C27 C26 I3 119.7(14) . . ?
C25 C26 I3 122.4(12) . . ?
C26 C27 C28 120.9(14) . . ?
C26 C27 H29 119.6 . . ?
C28 C27 H29 119.6 . . ?
C23 C28 C27 118.8(14) . . ?
C23 C28 C29 121.4(15) . . ?
C27 C28 C29 119.3(15) . . ?
N5 C29 C28 124.9(15) . . ?
N5 C29 H30 117.6 . . ?
C28 C29 H30 117.6 . . ?
C29 N5 C30 116.0(13) . . ?
C29 N5 Mn2 124.3(10) . . ?
C30 N5 Mn2 119.1(9) . . ?
N5 C30 C31 110.2(10) . . ?
N5 C30 H31 109.6 . . ?
C31 C30 H31 109.6 . . ?
N5 C30 H32 109.6 . . ?
C31 C30 H32 109.6 . . ?
H31 C30 H32 108.1 . . ?
C32 C31 C30 116.4(14) . . ?
C32 C31 H33 108.2 . . ?
C30 C31 H33 108.2 . . ?
C32 C31 H34 108.2 . . ?
C30 C31 H34 108.2 . . ?
H33 C31 H34 107.3 . . ?
N6 C32 C31 114.5(13) . . ?
N6 C32 H35 108.6 . . ?
C31 C32 H35 108.6 . . ?
N6 C32 H36 108.6 . . ?
C31 C32 H36 108.6 . . ?
H35 C32 H36 107.6 . . ?
C33 N6 C32 111.2(13) . . ?
C33 N6 Mn2 107.0(10) . . ?
C32 N6 Mn2 115.8(8) . . ?
C33 N6 H37 107.5 . . ?
C32 N6 H37 107.5 . . ?
Mn2 N6 H37 107.5 . . ?
N6 C33 C34 111.9(14) . . ?
N6 C33 H38 109.2 . . ?
C34 C33 H38 109.2 . . ?
N6 C33 H39 109.2 . . ?
C34 C33 H39 109.2 . . ?
H38 C33 H39 107.9 . . ?
N7 C34 C33 108.9(13) . . ?
N7 C34 H40 109.9 . . ?
C33 C34 H40 109.9 . . ?
N7 C34 H41 109.9 . . ?
C33 C34 H41 109.9 . . ?
H40 C34 H41 108.3 . . ?
C35 N7 C34 113.1(13) . . ?
C35 N7 Mn2 117.4(10) . . ?
C34 N7 Mn2 107.7(11) . . ?
C35 N7 H42 118(7) . . ?
C34 N7 H42 109(6) . . ?
Mn2 N7 H42 89(7) . . ?
N7 C35 C36 113.3(12) . . ?
N7 C35 H43 108.9 . . ?
C36 C35 H43 108.9 . . ?
N7 C35 H44 108.9 . . ?
C36 C35 H44 108.9 . . ?
H43 C35 H44 107.7 . . ?
C35 C36 C37 116.1(15) . . ?
C35 C36 H45 108.3 . . ?
C37 C36 H45 108.3 . . ?
C35 C36 H46 108.3 . . ?
C37 C36 H46 108.3 . . ?
H45 C36 H46 107.4 . . ?
N8 C37 C36 111.0(13) . . ?
N8 C37 H47 109.4 . . ?
C36 C37 H47 109.4 . . ?
N8 C37 H48 109.4 . . ?
C36 C37 H48 109.4 . . ?
H47 C37 H48 108.0 . . ?
C38 N8 C37 118.7(12) . . ?
C38 N8 Mn2 122.6(10) . . ?
C37 N8 Mn2 118.3(9) . . ?
N8 C38 C39 124.8(13) . . ?
N8 C38 H49 117.6 . . ?
C39 C38 H49 117.6 . . ?
C44 C39 C40 117.7(13) . . ?
C44 C39 C38 120.2(13) . . ?
C40 C39 C38 122.0(13) . . ?
C41 C40 C39 120.4(13) . . ?
C41 C40 H50 119.8 . . ?
C39 C40 H50 119.8 . . ?
C42 C41 C40 120.2(13) . . ?
C42 C41 I4 122.4(11) . . ?
C40 C41 I4 117.4(12) . . ?
C41 C42 C43 121.4(14) . . ?
C41 C42 H51 119.3 . . ?
C43 C42 H51 119.3 . . ?
C42 C43 C44 120.8(13) . . ?
C42 C43 H52 119.6 . . ?
C44 C43 H52 119.6 . . ?
O4 C44 C43 117.3(12) . . ?
O4 C44 C39 123.3(13) . . ?
C43 C44 C39 119.4(12) . . ?
C44 O4 Mn2 123.5(8) . . ?
C63 B1 C51 112.4(12) . . ?
C63 B1 C45 111.7(12) . . ?
C51 B1 C45 107.6(12) . . ?
C63 B1 C57 105.9(11) . . ?
C51 B1 C57 109.3(11) . . ?
C45 B1 C57 110.0(11) . . ?
C50 C45 C46 113.8(14) . . ?
C50 C45 B1 124.8(16) . . ?
C46 C45 B1 121.4(15) . . ?
C47 C46 C45 119.9(18) . . ?
C47 C46 H53 120.0 . . ?
C45 C46 H53 120.0 . . ?
C48 C47 C46 124(2) . . ?
C48 C47 H54 118.0 . . ?
C46 C47 H54 118.0 . . ?
C47 C48 C49 116.3(19) . . ?
C47 C48 H55 121.8 . . ?
C49 C48 H55 121.8 . . ?
C48 C49 C50 121.9(19) . . ?
C48 C49 H56 119.0 . . ?
C50 C49 H56 119.0 . . ?
C45 C50 C49 124.0(17) . . ?
C45 C50 H57 118.0 . . ?
C49 C50 H57 118.0 . . ?
C52 C51 C56 116.0(16) . . ?
C52 C51 B1 119.3(16) . . ?
C56 C51 B1 124.6(13) . . ?
C51 C52 C53 123(2) . . ?
C51 C52 H58 118.5 . . ?
C53 C52 H58 118.5 . . ?
C52 C53 C54 120(2) . . ?
C52 C53 H59 119.8 . . ?
C54 C53 H59 119.8 . . ?
C55 C54 C53 118(2) . . ?
C55 C54 H60 120.9 . . ?
C53 C54 H60 120.9 . . ?
C54 C55 C56 121(2) . . ?
C54 C55 H61 119.6 . . ?
C56 C55 H61 119.6 . . ?
C51 C56 C55 121.4(16) . . ?
C51 C56 H62 119.3 . . ?
C55 C56 H62 119.3 . . ?
C62 C57 C58 113.8(12) . . ?
C62 C57 B1 124.0(12) . . ?
C58 C57 B1 122.1(12) . . ?
C59 C58 C57 122.0(14) . . ?
C59 C58 H63 119.0 . . ?
C57 C58 H63 119.0 . . ?
C60 C59 C58 121.5(15) . . ?
C60 C59 H64 119.3 . . ?
C58 C59 H64 119.3 . . ?
C59 C60 C61 119.7(14) . . ?
C59 C60 H65 120.1 . . ?
C61 C60 H65 120.1 . . ?
C60 C61 C62 118.6(14) . . ?
C60 C61 H66 120.7 . . ?
C62 C61 H66 120.7 . . ?
C57 C62 C61 124.3(14) . . ?
C57 C62 H67 117.8 . . ?
C61 C62 H67 117.8 . . ?
C68 C63 C64 112.6(13) . . ?
C68 C63 B1 121.4(15) . . ?
C64 C63 B1 125.6(15) . . ?
C65 C64 C63 124.2(16) . . ?
C65 C64 H68 117.9 . . ?
C63 C64 H68 117.9 . . ?
C66 C65 C64 120.8(18) . . ?
C66 C65 H69 119.6 . . ?
C64 C65 H69 119.6 . . ?
C65 C66 C67 120.7(17) . . ?
C65 C66 H70 119.7 . . ?
C67 C66 H70 119.7 . . ?
C66 C67 C68 116.6(16) . . ?
C66 C67 H71 121.7 . . ?
C68 C67 H71 121.7 . . ?
C63 C68 C67 124.9(16) . . ?
C63 C68 H72 117.5 . . ?
C67 C68 H72 117.5 . . ?
C75 B2 C81 110.2(11) . . ?
C75 B2 C69 108.9(11) . . ?
C81 B2 C69 108.4(11) . . ?
C75 B2 C87 107.3(12) . . ?
C81 B2 C87 109.2(11) . . ?
C69 B2 C87 112.8(11) . . ?
C74 C69 C70 113.2(14) . . ?
C74 C69 B2 126.5(13) . . ?
C70 C69 B2 120.2(14) . . ?
C69 C70 C71 122.7(17) . . ?
C69 C70 H73 118.7 . . ?
C71 C70 H73 118.7 . . ?
C72 C71 C70 119.2(18) . . ?
C72 C71 H74 120.4 . . ?
C70 C71 H74 120.4 . . ?
C73 C72 C71 119.3(19) . . ?
C73 C72 H75 120.3 . . ?
C71 C72 H75 120.3 . . ?
C74 C73 C72 119.9(18) . . ?
C74 C73 H76 120.1 . . ?
C72 C73 H76 120.1 . . ?
C73 C74 C69 125.6(16) . . ?
C73 C74 H77 117.2 . . ?
C69 C74 H77 117.2 . . ?
C76 C75 C80 116.3(15) . . ?
C76 C75 B2 122.5(14) . . ?
C80 C75 B2 120.8(12) . . ?
C75 C76 C77 120.6(15) . . ?
C75 C76 H78 119.7 . . ?
C77 C76 H78 119.7 . . ?
C78 C77 C76 120.6(16) . . ?
C78 C77 H79 119.7 . . ?
C76 C77 H79 119.7 . . ?
C77 C78 C79 119.0(17) . . ?
C77 C78 H80 120.5 . . ?
C79 C78 H80 120.5 . . ?
C80 C79 C78 121.2(16) . . ?
C80 C79 H81 119.4 . . ?
C78 C79 H81 119.4 . . ?
C79 C80 C75 122.3(14) . . ?
C79 C80 H82 118.9 . . ?
C75 C80 H82 118.9 . . ?
C86 C81 C82 116.6(14) . . ?
C86 C81 B2 123.4(14) . . ?
C82 C81 B2 119.6(13) . . ?
C81 C82 C83 121.5(15) . . ?
C81 C82 H83 119.3 . . ?
C83 C82 H83 119.3 . . ?
C84 C83 C82 117.6(17) . . ?
C84 C83 H84 121.2 . . ?
C82 C83 H84 121.2 . . ?
C85 C84 C83 122(2) . . ?
C85 C84 H85 119.1 . . ?
C83 C84 H85 119.1 . . ?
C84 C85 C86 120.2(18) . . ?
C84 C85 H86 119.9 . . ?
C86 C85 H86 119.9 . . ?
C81 C86 C85 122.1(16) . . ?
C81 C86 H87 118.9 . . ?
C85 C86 H87 118.9 . . ?
C92 C87 C88 115.7(13) . . ?
C92 C87 B2 123.7(14) . . ?
C88 C87 B2 120.6(14) . . ?
C89 C88 C87 122.6(17) . . ?
C89 C88 H88 118.7 . . ?
C87 C88 H88 118.7 . . ?
C88 C89 C90 119(2) . . ?
C88 C89 H89 120.5 . . ?
C90 C89 H89 120.5 . . ?
C91 C90 C89 118.0(19) . . ?
C91 C90 H90 121.0 . . ?
C89 C90 H90 121.0 . . ?
C90 C91 C92 124.3(19) . . ?
C90 C91 H91 117.9 . . ?
C92 C91 H91 117.9 . . ?
C91 C92 C87 120.5(15) . . ?
C91 C92 H92 119.8 . . ?
C87 C92 H92 119.8 . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_5-Br-3-OCH3
_database_code_depnum_ccdc_archive 'CCDC 2277420'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Br2 Mn N4 O4, C24 H20 B'
_chemical_formula_sum            'C48 H50 B Br2 Mn N4 O4'
_chemical_formula_weight         972.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.626(2)
_cell_length_b                   24.483(3)
_cell_length_c                   14.3986(17)
_cell_angle_alpha                90
_cell_angle_beta                 120.299(3)
_cell_angle_gamma                90
_cell_volume                     4451.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.023
_cell_measurement_theta_min      2.335
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.664
_exptl_transmission_factor_min   0.661
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15067
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_temperature      295.85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.759
_reflns_Friedel_fraction_max     0.759
_reflns_number_gt                4989
_reflns_number_total             6892
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1648 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+5.3841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C17(H17), C19(H19), C21(H21), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O -0.8535(4) -0.06766(19) 0.0057(4) 0.0428(13) Uani 1 1 d . . . . .
C1 C -0.9161(7) -0.1021(3) 0.0180(6) 0.0439(19) Uani 1 1 d . . . . .
C2 C -0.9960(7) -0.0794(3) 0.0335(6) 0.047(2) Uani 1 1 d . . . . .
O2 O -1.0038(5) -0.0240(2) 0.0293(5) 0.0578(16) Uani 1 1 d . . . . .
C3 C -1.1067(9) -0.0018(4) -0.0186(8) 0.079(3) Uani 1 1 d . . . . .
H3A H -1.134029 -0.006238 0.029135 0.118 Uiso 1 1 calc GR . . . .
H3B H -1.151921 -0.020465 -0.085024 0.118 Uiso 1 1 calc GR . . . .
H3C H -1.104279 0.036330 -0.032651 0.118 Uiso 1 1 calc GR . . . .
C4 C -1.0617(8) -0.1123(3) 0.0511(6) 0.056(2) Uani 1 1 d . . . . .
H4 H -1.116034 -0.097178 0.058537 0.067 Uiso 1 1 calc R . . . .
C5 C -1.0461(9) -0.1676(4) 0.0576(7) 0.062(3) Uani 1 1 d . . . . .
Br1 Br -1.13916(11) -0.21116(5) 0.08149(10) 0.1037(5) Uani 1 1 d . . . . .
C6 C -0.9687(9) -0.1908(3) 0.0449(7) 0.064(3) Uani 1 1 d . . . . .
H6 H -0.958998 -0.228492 0.051191 0.076 Uiso 1 1 calc R . . . .
C7 C -0.9040(7) -0.1586(3) 0.0227(6) 0.050(2) Uani 1 1 d . . . . .
C8 C -0.8229(8) -0.1831(3) 0.0066(7) 0.061(3) Uani 1 1 d . . . . .
H8 H -0.803059 -0.218796 0.030305 0.073 Uiso 1 1 calc R . . . .
C9 C -0.6854(8) -0.1883(4) -0.0347(8) 0.073(3) Uani 1 1 d . . . . .
H9A H -0.687909 -0.183113 -0.102737 0.088 Uiso 1 1 calc R . . . .
H9B H -0.688930 -0.227136 -0.023752 0.088 Uiso 1 1 calc R . . . .
N1 N -0.7769(6) -0.1599(3) -0.0371(5) 0.0533(18) Uani 1 1 d . . . . .
C10 C -0.5846(9) -0.1652(5) 0.0549(8) 0.093(4) Uani 1 1 d . . . . .
H10A H -0.526446 -0.188090 0.064095 0.111 Uiso 1 1 calc R . . . .
H10B H -0.587199 -0.167383 0.120793 0.111 Uiso 1 1 calc R . . . .
C11 C -0.5602(9) -0.1065(6) 0.0404(9) 0.088(4) Uani 1 1 d . . . . .
H11A H -0.489305 -0.097552 0.097745 0.105 Uiso 1 1 calc R . . . .
H11B H -0.560755 -0.103708 -0.027116 0.105 Uiso 1 1 calc R . . . .
N2 N -0.6342(7) -0.0663(4) 0.0404(6) 0.067(2) Uani 1 1 d . . . . .
H2 H -0.653(6) -0.072(3) 0.084(6) 0.03(2) Uiso 1 1 d . . . . .
C12 C -0.6063(10) -0.0099(5) 0.0342(8) 0.088(4) Uani 1 1 d . . . . .
H12A H -0.591406 -0.006206 -0.024031 0.106 Uiso 1 1 calc R . . . .
H12B H -0.542773 -0.000011 0.100704 0.106 Uiso 1 1 calc R . . . .
C13 C -0.6936(10) 0.0275(4) 0.0154(8) 0.082(3) Uani 1 1 d . . . . .
H13A H -0.705269 0.025899 0.075991 0.099 Uiso 1 1 calc R . . . .
H13B H -0.674875 0.064726 0.008842 0.099 Uiso 1 1 calc R . . . .
N3 N -0.7904(8) 0.0117(3) -0.0830(7) 0.066(2) Uani 1 1 d . . . . .
H3 H -0.782(8) 0.016(3) -0.129(7) 0.05(3) Uiso 1 1 d . . . . .
C14 C -0.8826(10) 0.0417(4) -0.0967(8) 0.074(3) Uani 1 1 d . . . . .
H14A H -0.868441 0.080558 -0.093807 0.089 Uiso 1 1 calc R . . . .
H14B H -0.893870 0.032985 -0.037503 0.089 Uiso 1 1 calc R . . . .
C15 C -0.9838(9) 0.0286(4) -0.2031(8) 0.074(3) Uani 1 1 d . . . . .
H15A H -1.038872 0.053570 -0.211118 0.089 Uiso 1 1 calc R . . . .
H15B H -0.970514 0.035875 -0.261444 0.089 Uiso 1 1 calc R . . . .
C16 C -1.0254(7) -0.0289(4) -0.2156(6) 0.060(2) Uani 1 1 d . . . . .
H16A H -1.033695 -0.038097 -0.154649 0.072 Uiso 1 1 calc R . . . .
H16B H -1.094364 -0.031445 -0.280299 0.072 Uiso 1 1 calc R . . . .
N4 N -0.9519(5) -0.0678(3) -0.2221(5) 0.0456(16) Uani 1 1 d . . . . .
C17 C -0.9803(7) -0.0908(3) -0.3117(6) 0.051(2) Uani 1 1 d . . . . .
H17 H -1.051306 -0.088284 -0.364644 0.061 Uiso 1 1 calc R . . . .
C18 C -0.9111(7) -0.1204(3) -0.3378(6) 0.0432(19) Uani 1 1 d . . . . .
C19 C -0.9557(8) -0.1502(3) -0.4345(7) 0.057(2) Uani 1 1 d . . . . .
H19 H -1.028690 -0.154392 -0.476440 0.069 Uiso 1 1 calc R . . . .
C20 C -0.8914(8) -0.1725(3) -0.4654(7) 0.060(2) Uani 1 1 d . . . . .
Br2 Br -0.94847(10) -0.21128(6) -0.59687(9) 0.1099(5) Uani 1 1 d . . . . .
C21 C -0.7826(8) -0.1670(3) -0.4060(7) 0.056(2) Uani 1 1 d . . . . .
H21 H -0.740408 -0.182965 -0.429778 0.068 Uiso 1 1 calc R . . . .
C22 C -0.7369(7) -0.1377(3) -0.3113(6) 0.053(2) Uani 1 1 d . . . . .
O3 O -0.6313(6) -0.1282(3) -0.2455(5) 0.0767(19) Uani 1 1 d . . . . .
C23 C -0.5617(9) -0.1539(4) -0.2682(10) 0.086(3) Uani 1 1 d . . . . .
H23A H -0.564526 -0.137017 -0.329858 0.129 Uiso 1 1 calc GR . . . .
H23B H -0.580506 -0.191721 -0.283225 0.129 Uiso 1 1 calc GR . . . .
H23C H -0.491235 -0.150838 -0.207621 0.129 Uiso 1 1 calc GR . . . .
C24 C -0.8016(7) -0.1143(3) -0.2740(6) 0.048(2) Uani 1 1 d . . . . .
O4 O -0.7536(5) -0.0864(2) -0.1834(4) 0.0548(15) Uani 1 1 d . . . . .
B1 B -0.8954(8) -0.3887(3) -0.0551(7) 0.046(2) Uani 1 1 d . . . . .
C25 C -1.0227(7) -0.3835(3) -0.1045(6) 0.046(2) Uani 1 1 d . . . . .
C26 C -1.0714(8) -0.3402(3) -0.0837(8) 0.064(3) Uani 1 1 d . . . . .
H26 H -1.028712 -0.313580 -0.034916 0.077 Uiso 1 1 calc R . . . .
C27 C -1.1800(9) -0.3348(4) -0.1321(9) 0.071(3) Uani 1 1 d . . . . .
H27 H -1.207246 -0.304816 -0.114437 0.085 Uiso 1 1 calc R . . . .
C28 C -1.2480(8) -0.3713(4) -0.2039(7) 0.066(3) Uani 1 1 d . . . . .
H28 H -1.320969 -0.367095 -0.236490 0.079 Uiso 1 1 calc R . . . .
C29 C -1.2029(8) -0.4153(4) -0.2264(6) 0.060(2) Uani 1 1 d . . . . .
H29 H -1.246728 -0.441467 -0.275744 0.072 Uiso 1 1 calc R . . . .
C30 C -1.0947(7) -0.4214(3) -0.1775(6) 0.048(2) Uani 1 1 d . . . . .
H30 H -1.068236 -0.452117 -0.193874 0.058 Uiso 1 1 calc R . . . .
C31 C -0.8646(7) -0.4539(3) -0.0403(7) 0.053(2) Uani 1 1 d . . . . .
C32 C -0.8292(8) -0.4822(4) 0.0564(9) 0.073(3) Uani 1 1 d . . . . .
H32 H -0.814272 -0.462689 0.117965 0.087 Uiso 1 1 calc R . . . .
C33 C -0.8158(9) -0.5386(5) 0.0629(13) 0.100(4) Uani 1 1 d . . . . .
H33 H -0.792391 -0.556471 0.128086 0.120 Uiso 1 1 calc R . . . .
C34 C -0.8377(11) -0.5680(5) -0.0285(18) 0.113(5) Uani 1 1 d . . . . .
H34 H -0.831021 -0.605856 -0.024424 0.136 Uiso 1 1 calc R . . . .
C35 C -0.8683(10) -0.5430(5) -0.1223(13) 0.103(4) Uani 1 1 d . . . . .
H35 H -0.879540 -0.562987 -0.182110 0.124 Uiso 1 1 calc R . . . .
C36 C -0.8834(8) -0.4859(3) -0.1295(8) 0.066(3) Uani 1 1 d . . . . .
H36 H -0.906544 -0.468841 -0.195340 0.079 Uiso 1 1 calc R . . . .
C37 C -0.8637(7) -0.3579(3) -0.1350(6) 0.050(2) Uani 1 1 d . . . . .
C38 C -0.7853(8) -0.3749(4) -0.1575(8) 0.066(3) Uani 1 1 d . . . . .
H38 H -0.755016 -0.409069 -0.132529 0.079 Uiso 1 1 calc R . . . .
C39 C -0.7503(10) -0.3448(5) -0.2134(8) 0.080(3) Uani 1 1 d . . . . .
H39 H -0.697545 -0.358492 -0.224873 0.096 Uiso 1 1 calc R . . . .
C40 C -0.7937(11) -0.2942(5) -0.2525(9) 0.085(3) Uani 1 1 d . . . . .
H40 H -0.772284 -0.273753 -0.292601 0.102 Uiso 1 1 calc R . . . .
C41 C -0.8678(10) -0.2749(4) -0.2317(7) 0.074(3) Uani 1 1 d . . . . .
H41 H -0.895444 -0.240135 -0.255175 0.089 Uiso 1 1 calc R . . . .
C42 C -0.9037(7) -0.3063(3) -0.1755(6) 0.057(2) Uani 1 1 d . . . . .
H42 H -0.956507 -0.292029 -0.164583 0.069 Uiso 1 1 calc R . . . .
Mn1 Mn -0.80193(10) -0.07773(4) -0.08714(9) 0.0445(3) Uani 1 1 d . . . . .
C43 C -0.8268(7) -0.3585(3) 0.0635(6) 0.049(2) Uani 1 1 d . . . . .
C44 C -0.7305(7) -0.3332(3) 0.0944(7) 0.054(2) Uani 1 1 d . . . . .
H44 H -0.706243 -0.331946 0.045903 0.065 Uiso 1 1 calc R . . . .
C45 C -0.6699(8) -0.3100(4) 0.1943(8) 0.073(3) Uani 1 1 d . . . . .
H45 H -0.605607 -0.293759 0.212139 0.088 Uiso 1 1 calc R . . . .
C46 C -0.7027(11) -0.3105(5) 0.2671(9) 0.096(4) Uani 1 1 d . . . . .
H46 H -0.661531 -0.294391 0.334159 0.115 Uiso 1 1 calc R . . . .
C47 C -0.7960(12) -0.3347(6) 0.2416(9) 0.111(5) Uani 1 1 d . . . . .
H47 H -0.819006 -0.335567 0.291154 0.133 Uiso 1 1 calc R . . . .
C48 C -0.8567(10) -0.3582(5) 0.1404(8) 0.084(3) Uani 1 1 d . . . . .
H48 H -0.920640 -0.374474 0.123703 0.100 Uiso 1 1 calc R . . . .


_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
O1 C1 1.322(9) . ?
O1 Mn1 1.853(5) . ?
C1 C2 1.409(11) . ?
C1 C7 1.391(10) . ?
C2 O2 1.361(9) . ?
C2 C4 1.371(11) . ?
O2 C3 1.410(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.368(12) . ?
C5 Br1 1.893(9) . ?
C5 C6 1.360(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(12) . ?
C7 C8 1.449(13) . ?
C8 H8 0.9300 . ?
C8 N1 1.263(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N1 1.494(12) . ?
C9 C10 1.496(15) . ?
N1 Mn1 2.106(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N2 1.464(14) . ?
N2 H2 0.81(7) . ?
N2 C12 1.455(13) . ?
N2 Mn1 2.219(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.482(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N3 1.462(13) . ?
N3 H3 0.74(8) . ?
N3 C14 1.459(14) . ?
N3 Mn1 2.194(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.509(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N4 1.475(10) . ?
N4 C17 1.270(9) . ?
N4 Mn1 2.085(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.440(11) . ?
C18 C19 1.407(11) . ?
C18 C24 1.395(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.343(12) . ?
C20 Br2 1.894(8) . ?
C20 C21 1.381(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(12) . ?
C22 O3 1.364(11) . ?
C22 C24 1.423(12) . ?
O3 C23 1.370(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O4 1.318(9) . ?
O4 Mn1 1.858(5) . ?
B1 C25 1.629(13) . ?
B1 C31 1.644(12) . ?
B1 C37 1.627(13) . ?
B1 C43 1.655(12) . ?
C25 C26 1.391(12) . ?
C25 C30 1.398(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.349(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.399(13) . ?
C31 C36 1.407(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.39(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.34(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.410(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.402(13) . ?
C37 C42 1.391(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.347(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(12) . ?
C43 C48 1.380(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.375(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.355(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.356(16) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(14) . ?
C48 H48 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Mn1 125.0(5) . . ?
O1 C1 C2 117.1(7) . . ?
O1 C1 C7 124.1(8) . . ?
C7 C1 C2 118.7(7) . . ?
O2 C2 C1 116.3(7) . . ?
O2 C2 C4 122.8(8) . . ?
C4 C2 C1 120.8(8) . . ?
C2 O2 C3 116.7(7) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 120.5 . . ?
C5 C4 C2 119.0(9) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 Br1 117.4(8) . . ?
C6 C5 C4 121.8(8) . . ?
C6 C5 Br1 120.8(7) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(8) . . ?
C7 C6 H6 119.9 . . ?
C1 C7 C8 119.9(8) . . ?
C6 C7 C1 119.5(9) . . ?
C6 C7 C8 120.6(8) . . ?
C7 C8 H8 117.4 . . ?
N1 C8 C7 125.2(8) . . ?
N1 C8 H8 117.4 . . ?
H9A C9 H9B 108.3 . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 109.0(8) . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C8 N1 C9 118.4(8) . . ?
C8 N1 Mn1 123.8(6) . . ?
C9 N1 Mn1 116.8(6) . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C9 C10 C11 115.8(9) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C11 C10 114.3(9) . . ?
N2 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C11 N2 H2 115(5) . . ?
C11 N2 Mn1 115.0(6) . . ?
C12 N2 C11 114.0(10) . . ?
C12 N2 H2 115(5) . . ?
C12 N2 Mn1 107.3(7) . . ?
Mn1 N2 H2 87(6) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 C13 110.7(9) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N3 C13 C12 109.7(9) . . ?
N3 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C13 N3 H3 108(7) . . ?
C13 N3 Mn1 108.3(7) . . ?
C14 N3 C13 112.0(9) . . ?
C14 N3 H3 111(7) . . ?
C14 N3 Mn1 116.5(6) . . ?
Mn1 N3 H3 100(6) . . ?
N3 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
N3 C14 C15 113.0(8) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 116.2(7) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N4 C16 C15 110.3(8) . . ?
N4 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
C16 N4 Mn1 118.3(5) . . ?
C17 N4 C16 118.4(7) . . ?
C17 N4 Mn1 123.1(6) . . ?
N4 C17 H17 117.4 . . ?
N4 C17 C18 125.1(8) . . ?
C18 C17 H17 117.4 . . ?
C19 C18 C17 118.9(8) . . ?
C24 C18 C17 119.9(7) . . ?
C24 C18 C19 120.8(8) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(9) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 Br2 120.4(8) . . ?
C19 C20 C21 122.4(8) . . ?
C21 C20 Br2 117.2(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(8) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C24 120.0(8) . . ?
O3 C22 C21 126.1(8) . . ?
O3 C22 C24 113.9(7) . . ?
C22 O3 C23 118.3(7) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 C22 118.0(7) . . ?
O4 C24 C18 124.6(7) . . ?
O4 C24 C22 117.3(8) . . ?
C24 O4 Mn1 125.8(5) . . ?
C25 B1 C31 108.1(6) . . ?
C25 B1 C43 112.3(7) . . ?
C31 B1 C43 108.5(6) . . ?
C37 B1 C25 109.0(6) . . ?
C37 B1 C31 112.6(7) . . ?
C37 B1 C43 106.4(6) . . ?
C26 C25 B1 124.1(7) . . ?
C26 C25 C30 113.2(8) . . ?
C30 C25 B1 122.6(7) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 C25 123.1(9) . . ?
C27 C26 H26 118.4 . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.6(10) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 121.9 . . ?
C27 C28 C29 116.2(10) . . ?
C29 C28 H28 121.9 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(9) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 H30 118.4 . . ?
C29 C30 C25 123.3(8) . . ?
C29 C30 H30 118.4 . . ?
C32 C31 B1 123.2(8) . . ?
C32 C31 C36 115.9(8) . . ?
C36 C31 B1 120.5(8) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.7(11) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(12) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(11) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(13) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 122.2(11) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 B1 125.7(8) . . ?
C42 C37 B1 120.5(8) . . ?
C42 C37 C38 113.2(8) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 C37 124.7(10) . . ?
C39 C38 H38 117.7 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(11) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.7(10) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.1(10) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 122.7(10) . . ?
C37 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
O1 Mn1 N1 86.8(3) . . ?
O1 Mn1 N2 93.9(3) . . ?
O1 Mn1 N3 84.3(3) . . ?
O1 Mn1 N4 92.1(2) . . ?
O1 Mn1 O4 178.2(3) . . ?
N1 Mn1 N2 84.8(3) . . ?
N1 Mn1 N3 161.1(3) . . ?
N3 Mn1 N2 79.3(4) . . ?
N4 Mn1 N1 110.5(3) . . ?
N4 Mn1 N2 163.9(3) . . ?
N4 Mn1 N3 86.5(3) . . ?
O4 Mn1 N1 94.6(3) . . ?
O4 Mn1 N2 87.4(3) . . ?
O4 Mn1 N3 94.6(3) . . ?
O4 Mn1 N4 86.3(2) . . ?
C44 C43 B1 121.2(8) . . ?
C48 C43 B1 123.9(8) . . ?
C48 C43 C44 114.8(8) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.2(9) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(10) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(10) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.1(11) . . ?
C48 C47 H47 120.5 . . ?
C43 C48 C47 123.3(11) . . ?
C43 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3-1
_database_code_depnum_ccdc_archive 'CCDC 2277422'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 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         'C24 H32 Mn N4 O4, C24 H20 B'
_chemical_formula_sum            'C48 H52 B Mn N4 O4'
_chemical_formula_weight         814.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   15.591(16)
_cell_length_b                   20.32(2)
_cell_length_c                   14.38(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.04(2)
_cell_angle_gamma                90
_cell_volume                     4280(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    8562
_cell_measurement_theta_min      2.509
_cell_measurement_theta_max      25.027

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.357
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7576
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_point_group_measured_fraction_full 0.669
_reflns_number_total             7576
_reflns_number_gt                4424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_max     0.358
_reflns_Friedel_fraction_full    0.358

_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0521P)²+7.0356P] 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 
;
 Flack x determined using 1007 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7576
_refine_ls_number_parameters     533
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_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
O1 O 1.0075(3) 0.8041(2) 0.7868(3) 0.0344(11) Uani 1 1 d . . . . .
C1 C 1.0501(4) 0.8415(3) 0.8661(4) 0.0272(13) Uani 1 1 d . . . . .
C2 C 1.1337(4) 0.8732(3) 0.8710(5) 0.0329(14) Uani 1 1 d . . . . .
H1 H 1.1580 0.8668 0.8195 0.039 Uiso 1 1 calc R U . . .
C3 C 1.1790(4) 0.9132(3) 0.9508(5) 0.0343(15) Uani 1 1 d . . . . .
H2 H 1.2339 0.9345 0.9531 0.041 Uiso 1 1 calc R U . . .
C4 C 1.1447(4) 0.9227(3) 1.0289(5) 0.0333(15) Uani 1 1 d . . . . .
O2 O 1.1942(3) 0.9653(2) 1.1030(4) 0.0426(12) Uani 1 1 d . . . . .
C5 C 1.1537(5) 0.9802(4) 1.1761(6) 0.052(2) Uani 1 1 d . . . . .
H3 H 1.0939 1.0008 1.1441 0.078 Uiso 1 1 calc R U . . .
H4 H 1.1934 1.0106 1.2251 0.078 Uiso 1 1 calc R U . . .
H5 H 1.1461 0.9396 1.2091 0.078 Uiso 1 1 calc R U . . .
C6 C 1.0667(4) 0.8892(3) 1.0285(5) 0.0326(14) Uani 1 1 d . . . . .
H6 H 1.0459 0.8932 1.0831 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0179(4) 0.8485(3) 0.9456(5) 0.0281(13) Uani 1 1 d . . . . .
C8 C 0.9382(4) 0.8128(3) 0.9511(5) 0.0301(14) Uani 1 1 d . . . . .
H7 H 0.9310 0.8092 1.0139 0.036 Uiso 1 1 calc R U . . .
N1 N 0.8768(3) 0.7858(2) 0.8756(4) 0.0291(12) Uani 1 1 d . . . . .
C9 C 0.8091(4) 0.7414(3) 0.8959(5) 0.0352(15) Uani 1 1 d . . . . .
H8 H 0.7473 0.7510 0.8484 0.042 Uiso 1 1 calc R U . . .
H9 H 0.8086 0.7498 0.9636 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8329(5) 0.6687(3) 0.8865(6) 0.0429(18) Uani 1 1 d . . . . .
H10 H 0.8964 0.6608 0.9311 0.051 Uiso 1 1 calc R U . . .
H11 H 0.7924 0.6409 0.9101 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8248(5) 0.6462(3) 0.7827(6) 0.0454(19) Uani 1 1 d . . . . .
H12 H 0.8364 0.5982 0.7840 0.054 Uiso 1 1 calc R U . . .
H13 H 0.7615 0.6539 0.7377 0.054 Uiso 1 1 calc R U . . .
N2 N 0.8889(4) 0.6804(3) 0.7423(5) 0.0390(14) Uani 1 1 d . . . . .
H14 H 0.938(5) 0.682(3) 0.769(5) 0.019(17) Uiso 1 1 d . . . . .
C12 C 0.8832(5) 0.6540(4) 0.6454(6) 0.0462(18) Uani 1 1 d . . . . .
H15 H 0.8193 0.6559 0.5993 0.055 Uiso 1 1 calc R U . . .
H16 H 0.9031 0.6074 0.6522 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9441(6) 0.6944(4) 0.6049(6) 0.054(2) Uani 1 1 d . . . . .
H17 H 1.0079 0.6922 0.6511 0.065 Uiso 1 1 calc R U . . .
H18 H 0.9423 0.6760 0.5404 0.065 Uiso 1 1 calc R U . . .
N3 N 0.9137(4) 0.7632(4) 0.5919(5) 0.0440(16) Uani 1 1 d . . . . .
H19 H 0.863(5) 0.772(3) 0.555(5) 0.017(16) Uiso 1 1 d . . . . .
C14 C 0.9804(5) 0.8074(5) 0.5677(6) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.9913 0.7901 0.5084 0.067 Uiso 1 1 calc R U . . .
H21 H 1.0393 0.8063 0.6234 0.067 Uiso 1 1 calc R U . . .
C15 C 0.9478(5) 0.8795(5) 0.5482(6) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.9924 0.9042 0.5265 0.070 Uiso 1 1 calc R U . . .
H23 H 0.8888 0.8801 0.4928 0.070 Uiso 1 1 calc R U . . .
C16 C 0.9356(5) 0.9160(4) 0.6358(5) 0.0456(19) Uani 1 1 d . . . . .
H24 H 0.9932 0.9138 0.6931 0.055 Uiso 1 1 calc R U . . .
H25 H 0.9222 0.9629 0.6181 0.055 Uiso 1 1 calc R U . . .
N4 N 0.8597(4) 0.8870(3) 0.6641(4) 0.0348(13) Uani 1 1 d . . . . .
C17 C 0.7818(5) 0.9164(3) 0.6308(5) 0.0351(15) Uani 1 1 d . . . . .
H26 H 0.7799 0.9583 0.6008 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6959(4) 0.8900(3) 0.6356(4) 0.0306(14) Uani 1 1 d . . . . .
C19 C 0.6177(5) 0.9330(3) 0.6085(5) 0.0376(16) Uani 1 1 d . . . . .
H27 H 0.6240 0.9775 0.5912 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5338(5) 0.9103(3) 0.6072(5) 0.0431(17) Uani 1 1 d . . . . .
O3 O 0.4537(3) 0.9485(3) 0.5771(4) 0.0566(15) Uani 1 1 d . . . . .
C21 C 0.4575(6) 1.0075(4) 0.5232(7) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.4978 1.0396 0.5682 0.097 Uiso 1 1 calc R U . . .
H29 H 0.3960 1.0261 0.4946 0.097 Uiso 1 1 calc R U . . .
H30 H 0.4812 0.9969 0.4700 0.097 Uiso 1 1 calc R U . . .
C22 C 0.5241(4) 0.8445(3) 0.6340(5) 0.0393(16) Uani 1 1 d . . . . .
H31 H 0.4670 0.8295 0.6358 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5986(4) 0.8013(3) 0.6579(5) 0.0350(15) Uani 1 1 d . . . . .
H32 H 0.5908 0.7569 0.6740 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6850(4) 0.8226(3) 0.6587(4) 0.0307(14) Uani 1 1 d . . . . .
O4 O 0.7530(3) 0.7783(2) 0.6750(3) 0.0335(11) Uani 1 1 d . . . . .
Mn1 Mn 0.88008(6) 0.79218(4) 0.72984(6) 0.0284(2) Uani 1 1 d . . . . .
B1 B 0.7930(5) 1.1760(4) 0.7120(5) 0.0331(17) Uani 1 1 d . . . . .
C25 C 0.8051(4) 1.2576(3) 0.7134(5) 0.0329(15) Uani 1 1 d . . . . .
C26 C 0.8571(4) 1.2917(3) 0.8000(6) 0.0398(16) Uani 1 1 d . . . . .
H33 H 0.8853 1.2665 0.8582 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8701(5) 1.3598(4) 0.8063(7) 0.052(2) Uani 1 1 d . . . . .
H34 H 0.9062 1.3791 0.8673 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8304(6) 1.3997(4) 0.7237(8) 0.060(2) Uani 1 1 d . . . . .
H35 H 0.8401 1.4459 0.7263 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7761(6) 1.3688(4) 0.6378(7) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.7467 1.3945 0.5806 0.065 Uiso 1 1 calc R U . . .
C30 C 0.7635(5) 1.2998(3) 0.6332(6) 0.0428(17) Uani 1 1 d . . . . .
H37 H 0.7250 1.2810 0.5728 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7545(4) 1.1461(3) 0.5978(5) 0.0319(14) Uani 1 1 d . . . . .
C32 C 0.8047(5) 1.1039(3) 0.5576(5) 0.0375(15) Uani 1 1 d . . . . .
H38 H 0.8646 1.0914 0.5981 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7695(7) 1.0794(4) 0.4586(6) 0.059(2) Uani 1 1 d . . . . .
H39 H 0.8048 1.0511 0.4332 0.071 Uiso 1 1 calc R U . . .
C34 C 0.6811(7) 1.0986(5) 0.4003(6) 0.067(3) Uani 1 1 d . . . . .
H40 H 0.6557 1.0823 0.3346 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6303(6) 1.1404(5) 0.4361(7) 0.070(3) Uani 1 1 d . . . . .
H41 H 0.5717 1.1544 0.3939 0.084 Uiso 1 1 calc R U . . .
C36 C 0.6644(5) 1.1625(5) 0.5339(6) 0.053(2) Uani 1 1 d . . . . .
H42 H 0.6268 1.1890 0.5587 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7183(4) 1.1553(3) 0.7686(5) 0.0330(14) Uani 1 1 d . . . . .
C38 C 0.6703(5) 1.0945(4) 0.7482(6) 0.0450(17) Uani 1 1 d . . . . .
H43 H 0.6788 1.0664 0.6992 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6115(6) 1.0742(4) 0.7969(6) 0.056(2) Uani 1 1 d . . . . .
H44 H 0.5812 1.0330 0.7804 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5967(6) 1.1133(5) 0.8692(7) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.5570 1.0991 0.9028 0.074 Uiso 1 1 calc R U . . .
C41 C 0.6417(5) 1.1742(5) 0.8915(6) 0.054(2) Uani 1 1 d . . . . .
H46 H 0.6321 1.2019 0.9402 0.065 Uiso 1 1 calc R U . . .
C42 C 0.7012(5) 1.1942(4) 0.8416(5) 0.0440(17) Uani 1 1 d . . . . .
H47 H 0.7309 1.2356 0.8579 0.053 Uiso 1 1 calc R U . . .
C43 C 0.8939(4) 1.1394(3) 0.7696(5) 0.0316(14) Uani 1 1 d . . . . .
C44 C 0.9783(5) 1.1707(4) 0.7841(6) 0.0443(18) Uani 1 1 d . . . . .
H48 H 0.9784 1.2150 0.7629 0.053 Uiso 1 1 calc R U . . .
C45 C 1.0630(5) 1.1382(4) 0.8295(6) 0.054(2) Uani 1 1 d . . . . .
H49 H 1.1184 1.1610 0.8382 0.065 Uiso 1 1 calc R U . . .
C46 C 1.0659(5) 1.0737(4) 0.8614(6) 0.051(2) Uani 1 1 d . . . . .
H50 H 1.1227 1.0526 0.8935 0.062 Uiso 1 1 calc R U . . .
C47 C 0.9841(5) 1.0402(4) 0.8456(5) 0.0415(17) Uani 1 1 d . . . . .
H51 H 0.9849 0.9953 0.8643 0.050 Uiso 1 1 calc R U . . .
C48 C 0.9000(5) 1.0732(3) 0.8018(5) 0.0412(17) Uani 1 1 d . . . . .
H52 H 0.8451 1.0498 0.7936 0.049 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
O1 C1 1.341(8) . ?
O1 Mn1 1.887(5) . ?
C1 C7 1.403(9) . ?
C1 C2 1.434(8) . ?
C2 C3 1.385(9) . ?
C2 H1 0.9500 . ?
C3 C4 1.412(10) . ?
C3 H2 0.9500 . ?
C4 O2 1.383(8) . ?
C4 C6 1.392(9) . ?
O2 C5 1.431(9) . ?
C5 H3 0.9800 . ?
C5 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C7 1.436(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.464(8) . ?
C8 N1 1.298(8) . ?
C8 H7 0.9500 . ?
N1 C9 1.490(8) . ?
N1 Mn1 2.117(7) . ?
C9 C10 1.542(10) . ?
C9 H8 0.9900 . ?
C9 H9 0.9900 . ?
C10 C11 1.523(11) . ?
C10 H10 0.9900 . ?
C10 H11 0.9900 . ?
C11 N2 1.489(10) . ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
N2 C12 1.467(10) . ?
N2 Mn1 2.278(6) . ?
N2 H14 0.73(7) . ?
C12 C13 1.514(11) . ?
C12 H15 0.9900 . ?
C12 H16 0.9900 . ?
C13 N3 1.467(11) . ?
C13 H17 0.9900 . ?
C13 H18 0.9900 . ?
N3 C14 1.502(10) . ?
N3 Mn1 2.295(7) . ?
N3 H19 0.81(7) . ?
C14 C15 1.545(13) . ?
C14 H20 0.9900 . ?
C14 H21 0.9900 . ?
C15 C16 1.527(12) . ?
C15 H22 0.9900 . ?
C15 H23 0.9900 . ?
C16 N4 1.498(8) . ?
C16 H24 0.9900 . ?
C16 H25 0.9900 . ?
N4 C17 1.290(9) . ?
N4 Mn1 2.120(6) . ?
C17 C18 1.465(9) . ?
C17 H26 0.9500 . ?
C18 C24 1.434(9) . ?
C18 C19 1.440(9) . ?
C19 C20 1.382(10) . ?
C19 H27 0.9500 . ?
C20 O3 1.405(8) . ?
C20 C22 1.415(10) . ?
O3 C21 1.440(11) . ?
C21 H28 0.9800 . ?
C21 H29 0.9800 . ?
C21 H30 0.9800 . ?
C22 C23 1.400(9) . ?
C22 H31 0.9500 . ?
C23 C24 1.411(9) . ?
C23 H32 0.9500 . ?
C24 O4 1.349(8) . ?
O4 Mn1 1.885(5) . ?
B1 C31 1.659(10) . ?
B1 C25 1.668(10) . ?
B1 C43 1.680(9) . ?
B1 C37 1.686(10) . ?
C25 C30 1.404(10) . ?
C25 C26 1.413(10) . ?
C26 C27 1.397(10) . ?
C26 H33 0.9500 . ?
C27 C28 1.394(13) . ?
C27 H34 0.9500 . ?
C28 C29 1.386(13) . ?
C28 H35 0.9500 . ?
C29 C30 1.413(11) . ?
C29 H36 0.9500 . ?
C30 H37 0.9500 . ?
C31 C32 1.410(9) . ?
C31 C36 1.430(10) . ?
C32 C33 1.428(10) . ?
C32 H38 0.9500 . ?
C33 C34 1.401(14) . ?
C33 H39 0.9500 . ?
C34 C35 1.377(14) . ?
C34 H40 0.9500 . ?
C35 C36 1.396(12) . ?
C35 H41 0.9500 . ?
C36 H42 0.9500 . ?
C37 C42 1.410(10) . ?
C37 C38 1.422(10) . ?
C38 C39 1.393(11) . ?
C38 H43 0.9500 . ?
C39 C40 1.389(13) . ?
C39 H44 0.9500 . ?
C40 C41 1.404(14) . ?
C40 H45 0.9500 . ?
C41 C42 1.413(11) . ?
C41 H46 0.9500 . ?
C42 H47 0.9500 . ?
C43 C44 1.411(10) . ?
C43 C48 1.415(9) . ?
C44 C45 1.420(10) . ?
C44 H48 0.9500 . ?
C45 C46 1.383(11) . ?
C45 H49 0.9500 . ?
C46 C47 1.393(11) . ?
C46 H50 0.9500 . ?
C47 C48 1.414(9) . ?
C47 H51 0.9500 . ?
C48 H52 0.9500 . ?

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
C1 O1 Mn1 125.6(4) . . ?
O1 C1 C7 122.6(5) . . ?
O1 C1 C2 118.2(6) . . ?
C7 C1 C2 119.1(5) . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H1 119.9 . . ?
C1 C2 H1 119.9 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H2 119.5 . . ?
C4 C3 H2 119.5 . . ?
O2 C4 C6 124.4(7) . . ?
O2 C4 C3 115.8(6) . . ?
C6 C4 C3 119.8(6) . . ?
C4 O2 C5 115.4(5) . . ?
O2 C5 H3 109.5 . . ?
O2 C5 H4 109.5 . . ?
H3 C5 H4 109.5 . . ?
O2 C5 H5 109.5 . . ?
H3 C5 H5 109.5 . . ?
H4 C5 H5 109.5 . . ?
C4 C6 C7 119.9(6) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C1 C7 C6 119.9(5) . . ?
C1 C7 C8 122.7(5) . . ?
C6 C7 C8 117.3(6) . . ?
N1 C8 C7 124.1(6) . . ?
N1 C8 H7 118.0 . . ?
C7 C8 H7 118.0 . . ?
C8 N1 C9 117.4(6) . . ?
C8 N1 Mn1 122.7(4) . . ?
C9 N1 Mn1 119.3(4) . . ?
N1 C9 C10 110.7(6) . . ?
N1 C9 H8 109.5 . . ?
C10 C9 H8 109.5 . . ?
N1 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
H8 C9 H9 108.1 . . ?
C11 C10 C9 115.6(6) . . ?
C11 C10 H10 108.4 . . ?
C9 C10 H10 108.4 . . ?
C11 C10 H11 108.4 . . ?
C9 C10 H11 108.4 . . ?
H10 C10 H11 107.5 . . ?
N2 C11 C10 113.6(6) . . ?
N2 C11 H12 108.8 . . ?
C10 C11 H12 108.8 . . ?
N2 C11 H13 108.8 . . ?
C10 C11 H13 108.8 . . ?
H12 C11 H13 107.7 . . ?
C12 N2 C11 111.7(6) . . ?
C12 N2 Mn1 107.9(5) . . ?
C11 N2 Mn1 117.7(4) . . ?
C12 N2 H14 103(5) . . ?
C11 N2 H14 122(5) . . ?
Mn1 N2 H14 92(5) . . ?
N2 C12 C13 108.9(6) . . ?
N2 C12 H15 109.9 . . ?
C13 C12 H15 109.9 . . ?
N2 C12 H16 109.9 . . ?
C13 C12 H16 109.9 . . ?
H15 C12 H16 108.3 . . ?
N3 C13 C12 110.4(6) . . ?
N3 C13 H17 109.6 . . ?
C12 C13 H17 109.6 . . ?
N3 C13 H18 109.6 . . ?
C12 C13 H18 109.6 . . ?
H17 C13 H18 108.1 . . ?
C13 N3 C14 112.4(7) . . ?
C13 N3 Mn1 107.1(5) . . ?
C14 N3 Mn1 115.3(5) . . ?
C13 N3 H19 120(4) . . ?
C14 N3 H19 109(4) . . ?
Mn1 N3 H19 92(4) . . ?
N3 C14 C15 113.5(6) . . ?
N3 C14 H20 108.9 . . ?
C15 C14 H20 108.9 . . ?
N3 C14 H21 108.9 . . ?
C15 C14 H21 108.9 . . ?
H20 C14 H21 107.7 . . ?
C16 C15 C14 115.9(6) . . ?
C16 C15 H22 108.3 . . ?
C14 C15 H22 108.3 . . ?
C16 C15 H23 108.3 . . ?
C14 C15 H23 108.3 . . ?
H22 C15 H23 107.4 . . ?
N4 C16 C15 111.5(6) . . ?
N4 C16 H24 109.3 . . ?
C15 C16 H24 109.3 . . ?
N4 C16 H25 109.3 . . ?
C15 C16 H25 109.3 . . ?
H24 C16 H25 108.0 . . ?
C17 N4 C16 116.6(5) . . ?
C17 N4 Mn1 124.3(5) . . ?
C16 N4 Mn1 117.8(4) . . ?
N4 C17 C18 125.0(6) . . ?
N4 C17 H26 117.5 . . ?
C18 C17 H26 117.5 . . ?
C24 C18 C19 119.0(6) . . ?
C24 C18 C17 122.9(6) . . ?
C19 C18 C17 117.9(6) . . ?
C20 C19 C18 120.7(6) . . ?
C20 C19 H27 119.6 . . ?
C18 C19 H27 119.6 . . ?
C19 C20 O3 123.9(7) . . ?
C19 C20 C22 120.1(6) . . ?
O3 C20 C22 116.0(6) . . ?
C20 O3 C21 115.4(6) . . ?
O3 C21 H28 109.5 . . ?
O3 C21 H29 109.5 . . ?
H28 C21 H29 109.5 . . ?
O3 C21 H30 109.5 . . ?
H28 C21 H30 109.5 . . ?
H29 C21 H30 109.5 . . ?
C23 C22 C20 120.1(6) . . ?
C23 C22 H31 119.9 . . ?
C20 C22 H31 119.9 . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H32 119.4 . . ?
C24 C23 H32 119.4 . . ?
O4 C24 C23 119.3(6) . . ?
O4 C24 C18 121.9(6) . . ?
C23 C24 C18 118.7(6) . . ?
C24 O4 Mn1 128.6(4) . . ?
O4 Mn1 O1 178.5(2) . . ?
O4 Mn1 N1 91.5(2) . . ?
O1 Mn1 N1 87.6(2) . . ?
O4 Mn1 N4 88.5(2) . . ?
O1 Mn1 N4 92.9(2) . . ?
N1 Mn1 N4 116.5(2) . . ?
O4 Mn1 N2 84.8(2) . . ?
O1 Mn1 N2 93.9(2) . . ?
N1 Mn1 N2 83.2(2) . . ?
N4 Mn1 N2 159.4(2) . . ?
O4 Mn1 N3 96.8(2) . . ?
O1 Mn1 N3 83.6(2) . . ?
N1 Mn1 N3 158.3(2) . . ?
N4 Mn1 N3 83.8(3) . . ?
N2 Mn1 N3 77.7(3) . . ?
C31 B1 C25 112.1(5) . . ?
C31 B1 C43 106.6(5) . . ?
C25 B1 C43 110.6(5) . . ?
C31 B1 C37 108.1(5) . . ?
C25 B1 C37 109.6(6) . . ?
C43 B1 C37 109.7(5) . . ?
C30 C25 C26 112.9(6) . . ?
C30 C25 B1 125.4(6) . . ?
C26 C25 B1 121.7(6) . . ?
C27 C26 C25 124.7(7) . . ?
C27 C26 H33 117.7 . . ?
C25 C26 H33 117.7 . . ?
C28 C27 C26 120.5(8) . . ?
C28 C27 H34 119.7 . . ?
C26 C27 H34 119.7 . . ?
C29 C28 C27 116.9(7) . . ?
C29 C28 H35 121.5 . . ?
C27 C28 H35 121.5 . . ?
C28 C29 C30 121.6(8) . . ?
C28 C29 H36 119.2 . . ?
C30 C29 H36 119.2 . . ?
C25 C30 C29 123.3(7) . . ?
C25 C30 H37 118.3 . . ?
C29 C30 H37 118.3 . . ?
C32 C31 C36 116.1(6) . . ?
C32 C31 B1 124.4(6) . . ?
C36 C31 B1 119.5(6) . . ?
C31 C32 C33 122.8(7) . . ?
C31 C32 H38 118.6 . . ?
C33 C32 H38 118.6 . . ?
C34 C33 C32 117.6(9) . . ?
C34 C33 H39 121.2 . . ?
C32 C33 H39 121.2 . . ?
C35 C34 C33 121.5(8) . . ?
C35 C34 H40 119.2 . . ?
C33 C34 H40 119.2 . . ?
C34 C35 C36 120.3(8) . . ?
C34 C35 H41 119.9 . . ?
C36 C35 H41 119.9 . . ?
C35 C36 C31 121.6(8) . . ?
C35 C36 H42 119.2 . . ?
C31 C36 H42 119.2 . . ?
C42 C37 C38 114.8(7) . . ?
C42 C37 B1 123.9(6) . . ?
C38 C37 B1 121.2(6) . . ?
C39 C38 C37 123.0(8) . . ?
C39 C38 H43 118.5 . . ?
C37 C38 H43 118.5 . . ?
C40 C39 C38 120.9(8) . . ?
C40 C39 H44 119.5 . . ?
C38 C39 H44 119.5 . . ?
C39 C40 C41 118.4(8) . . ?
C39 C40 H45 120.8 . . ?
C41 C40 H45 120.8 . . ?
C40 C41 C42 120.1(8) . . ?
C40 C41 H46 119.9 . . ?
C42 C41 H46 119.9 . . ?
C37 C42 C41 122.7(8) . . ?
C37 C42 H47 118.6 . . ?
C41 C42 H47 118.6 . . ?
C44 C43 C48 115.3(6) . . ?
C44 C43 B1 122.8(6) . . ?
C48 C43 B1 121.9(6) . . ?
C43 C44 C45 122.1(7) . . ?
C43 C44 H48 119.0 . . ?
C45 C44 H48 119.0 . . ?
C46 C45 C44 120.8(7) . . ?
C46 C45 H49 119.6 . . ?
C44 C45 H49 119.6 . . ?
C45 C46 C47 119.0(7) . . ?
C45 C46 H50 120.5 . . ?
C47 C46 H50 120.5 . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 H51 120.0 . . ?
C48 C47 H51 120.0 . . ?
C47 C48 C43 122.9(7) . . ?
C47 C48 H52 118.6 . . ?
C43 C48 H52 118.6 . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_naphth-120K
_database_code_depnum_ccdc_archive 'CCDC 2277419'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 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         'C30 H32 Mn N4 O2, C24 H20 B, C H4 O'
_chemical_formula_sum            'C55 H56 B Mn N4 O3'
_chemical_formula_weight         886.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.511(2)
_cell_length_b                   14.998(4)
_cell_length_c                   18.904(6)
_cell_angle_alpha                72.166(7)
_cell_angle_beta                 81.136(7)
_cell_angle_gamma                79.926(7)
_cell_volume                     2248.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8567
_cell_measurement_theta_min      2.277
_cell_measurement_theta_max      25.028

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.344
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14776
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7926
_reflns_number_gt                6377
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0377P)²+1.6921P] 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_number_reflns         7859
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
O1 O 0.56976(17) 0.35278(10) 0.31925(9) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.4740(2) 0.31761(15) 0.37979(12) 0.0168(5) Uani 1 1 d . . . . .
C2 C 0.3858(3) 0.38364(16) 0.41736(13) 0.0201(5) Uani 1 1 d . . . . .
H1 H 0.3984 0.4487 0.3982 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2838(3) 0.35406(16) 0.48038(13) 0.0219(5) Uani 1 1 d . . . . .
H2 H 0.2264 0.3992 0.5042 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2614(3) 0.25728(16) 0.51134(13) 0.0208(5) Uani 1 1 d . . . . .
C5 C 0.1568(3) 0.22612(18) 0.57770(14) 0.0279(6) Uani 1 1 d . . . . .
H3 H 0.1012 0.2707 0.6024 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1350(3) 0.13276(19) 0.60665(14) 0.0315(6) Uani 1 1 d . . . . .
H4 H 0.0618 0.1134 0.6499 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2213(3) 0.06627(18) 0.57194(14) 0.0292(6) Uani 1 1 d . . . . .
H5 H 0.2080 0.0015 0.5926 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3256(3) 0.09382(16) 0.50805(14) 0.0235(5) Uani 1 1 d . . . . .
H6 H 0.3848 0.0472 0.4862 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3463(3) 0.18994(16) 0.47441(13) 0.0188(5) Uani 1 1 d . . . . .
C10 C 0.4516(2) 0.22175(15) 0.40611(12) 0.0169(5) Uani 1 1 d . . . . .
C11 C 0.5138(3) 0.16056(15) 0.35913(13) 0.0183(5) Uani 1 1 d . . . . .
H7 H 0.4686 0.1037 0.3696 0.022 Uiso 1 1 calc R U . . .
N1 N 0.6270(2) 0.17703(12) 0.30350(10) 0.0175(4) Uani 1 1 d . . . . .
C12 C 0.6436(3) 0.12086(16) 0.24977(13) 0.0219(5) Uani 1 1 d . . . . .
H8 H 0.5903 0.0636 0.2730 0.026 Uiso 1 1 calc R U . . .
H9 H 0.7586 0.1005 0.2367 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5672(3) 0.18019(18) 0.17887(14) 0.0264(6) Uani 1 1 d . . . . .
H10 H 0.5680 0.1389 0.1467 0.032 Uiso 1 1 calc R U . . .
H11 H 0.4537 0.2022 0.1933 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6485(3) 0.26636(17) 0.13273(14) 0.0261(6) Uani 1 1 d . . . . .
H12 H 0.7611 0.2448 0.1164 0.031 Uiso 1 1 calc R U . . .
H13 H 0.5931 0.2981 0.0874 0.031 Uiso 1 1 calc R U . . .
N2 N 0.6467(2) 0.33607(13) 0.17498(11) 0.0203(4) Uani 1 1 d . . . . .
H14 H 0.543(3) 0.3555(17) 0.1867(14) 0.024(7) Uiso 1 1 d . . . . .
C15 C 0.7277(3) 0.41921(17) 0.12890(13) 0.0243(5) Uani 1 1 d . . . . .
H15 H 0.6624 0.4583 0.0885 0.029 Uiso 1 1 calc R U . . .
H16 H 0.8342 0.3974 0.1059 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7469(3) 0.47714(16) 0.17950(13) 0.0236(5) Uani 1 1 d . . . . .
H17 H 0.8061 0.5306 0.1509 0.028 Uiso 1 1 calc R U . . .
H18 H 0.6401 0.5032 0.1994 0.028 Uiso 1 1 calc R U . . .
N3 N 0.8374(2) 0.41472(13) 0.24246(11) 0.0192(4) Uani 1 1 d . . . . .
H19 H 0.941(3) 0.4019(17) 0.2236(14) 0.023(6) Uiso 1 1 d . . . . .
C17 C 0.8364(3) 0.46217(16) 0.30149(13) 0.0219(5) Uani 1 1 d . . . . .
H20 H 0.7238 0.4810 0.3197 0.026 Uiso 1 1 calc R U . . .
H21 H 0.8873 0.5205 0.2791 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9242(3) 0.39973(16) 0.36776(13) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.9235 0.4371 0.4029 0.027 Uiso 1 1 calc R U . . .
H23 H 1.0376 0.3832 0.3493 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8551(3) 0.30750(15) 0.41138(13) 0.0196(5) Uani 1 1 d . . . . .
H24 H 0.9135 0.2748 0.4557 0.023 Uiso 1 1 calc R U . . .
H25 H 0.7405 0.3223 0.4289 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9866(3) 0.17396(15) 0.37266(13) 0.0199(5) Uani 1 1 d . . . . .
H26 H 1.0343 0.1566 0.4181 0.024 Uiso 1 1 calc R U . . .
C21 C 1.0482(3) 0.11949(15) 0.32049(13) 0.0185(5) Uani 1 1 d . . . . .
C22 C 1.1571(3) 0.03185(15) 0.34306(14) 0.0209(5) Uani 1 1 d . . . . .
C23 C 1.1767(3) -0.01661(16) 0.41850(14) 0.0254(6) Uani 1 1 d . . . . .
H27 H 1.1144 0.0070 0.4567 0.030 Uiso 1 1 calc R U . . .
C24 C 1.2853(3) -0.09809(17) 0.43777(16) 0.0304(6) Uani 1 1 d . . . . .
H28 H 1.2985 -0.1288 0.4889 0.036 Uiso 1 1 calc R U . . .
C25 C 1.3758(3) -0.13562(17) 0.38265(17) 0.0335(7) Uani 1 1 d . . . . .
H29 H 1.4521 -0.1906 0.3963 0.040 Uiso 1 1 calc R U . . .
C26 C 1.3543(3) -0.09286(17) 0.30878(16) 0.0298(6) Uani 1 1 d . . . . .
H30 H 1.4134 -0.1200 0.2718 0.036 Uiso 1 1 calc R U . . .
C27 C 1.2452(3) -0.00867(16) 0.28686(14) 0.0234(5) Uani 1 1 d . . . . .
C28 C 1.2207(3) 0.03617(16) 0.21074(14) 0.0262(6) Uani 1 1 d . . . . .
H31 H 1.2804 0.0098 0.1734 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1136(3) 0.11617(16) 0.18979(14) 0.0241(5) Uani 1 1 d . . . . .
H32 H 1.0983 0.1439 0.1385 0.029 Uiso 1 1 calc R U . . .
C30 C 1.0243(3) 0.15858(15) 0.24476(13) 0.0189(5) Uani 1 1 d . . . . .
O2 O 0.92368(17) 0.23642(10) 0.21966(8) 0.0196(4) Uani 1 1 d . . . . .
Mn1 Mn 0.74681(4) 0.28777(2) 0.27469(2) 0.01565(10) Uani 1 1 d . . . . .
B1 B 1.2251(3) 0.67168(18) 0.18195(15) 0.0208(6) Uani 1 1 d . . . . .
C31 C 1.3528(3) 0.72457(16) 0.11197(13) 0.0225(5) Uani 1 1 d . . . . .
C32 C 1.4849(3) 0.67214(19) 0.08170(14) 0.0285(6) Uani 1 1 d . . . . .
H33 H 1.4988 0.6053 0.1016 0.034 Uiso 1 1 calc R U . . .
C33 C 1.5970(3) 0.7132(2) 0.02393(15) 0.0391(7) Uani 1 1 d . . . . .
H34 H 1.6850 0.6744 0.0061 0.047 Uiso 1 1 calc R U . . .
C34 C 1.5800(4) 0.8100(2) -0.00719(16) 0.0456(8) Uani 1 1 d . . . . .
H35 H 1.6556 0.8385 -0.0464 0.055 Uiso 1 1 calc R U . . .
C35 C 1.4515(4) 0.8643(2) 0.01961(18) 0.0460(8) Uani 1 1 d . . . . .
H36 H 1.4370 0.9309 -0.0020 0.055 Uiso 1 1 calc R U . . .
C36 C 1.3417(3) 0.82257(18) 0.07840(16) 0.0357(7) Uani 1 1 d . . . . .
H37 H 1.2558 0.8624 0.0964 0.043 Uiso 1 1 calc R U . . .
C37 C 1.0508(3) 0.74138(16) 0.18112(13) 0.0211(5) Uani 1 1 d . . . . .
C38 C 1.0381(3) 0.82313(18) 0.20506(15) 0.0304(6) Uani 1 1 d . . . . .
H38 H 1.1273 0.8332 0.2249 0.036 Uiso 1 1 calc R U . . .
C39 C 0.9006(3) 0.8896(2) 0.20089(16) 0.0362(7) Uani 1 1 d . . . . .
H39 H 0.8988 0.9445 0.2162 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7664(3) 0.8758(2) 0.17439(15) 0.0355(7) Uani 1 1 d . . . . .
H40 H 0.6725 0.9210 0.1712 0.043 Uiso 1 1 calc R U . . .
C41 C 0.7714(3) 0.7949(2) 0.15260(15) 0.0338(6) Uani 1 1 d . . . . .
H41 H 0.6794 0.7837 0.1356 0.041 Uiso 1 1 calc R U . . .
C42 C 0.9120(3) 0.72975(18) 0.15565(14) 0.0271(6) Uani 1 1 d . . . . .
H42 H 0.9130 0.6754 0.1397 0.032 Uiso 1 1 calc R U . . .
C43 C 1.2110(3) 0.56882(16) 0.16890(13) 0.0213(5) Uani 1 1 d . . . . .
C44 C 1.1720(3) 0.56341(17) 0.10037(14) 0.0275(6) Uani 1 1 d . . . . .
H43 H 1.1471 0.6206 0.0624 0.033 Uiso 1 1 calc R U . . .
C45 C 1.1684(3) 0.47770(17) 0.08597(14) 0.0276(6) Uani 1 1 d . . . . .
H44 H 1.1405 0.4778 0.0392 0.033 Uiso 1 1 calc R U . . .
C46 C 1.2057(3) 0.39206(17) 0.14011(14) 0.0244(5) Uani 1 1 d . . . . .
H45 H 1.2048 0.3336 0.1305 0.029 Uiso 1 1 calc R U . . .
C47 C 1.2438(3) 0.39424(16) 0.20803(14) 0.0218(5) Uani 1 1 d . . . . .
H46 H 1.2686 0.3367 0.2457 0.026 Uiso 1 1 calc R U . . .
C48 C 1.2464(3) 0.48116(15) 0.22197(13) 0.0195(5) Uani 1 1 d . . . . .
H47 H 1.2731 0.4804 0.2692 0.023 Uiso 1 1 calc R U . . .
C49 C 1.2906(3) 0.65370(15) 0.26358(14) 0.0215(5) Uani 1 1 d . . . . .
C50 C 1.4497(3) 0.65702(16) 0.27366(14) 0.0254(6) Uani 1 1 d . . . . .
H48 H 1.5268 0.6698 0.2311 0.030 Uiso 1 1 calc R U . . .
C51 C 1.4983(3) 0.64203(17) 0.34441(15) 0.0317(6) Uani 1 1 d . . . . .
H49 H 1.6068 0.6453 0.3486 0.038 Uiso 1 1 calc R U . . .
C52 C 1.3909(3) 0.62256(17) 0.40822(15) 0.0320(6) Uani 1 1 d . . . . .
H50 H 1.4243 0.6123 0.4561 0.038 Uiso 1 1 calc R U . . .
C53 C 1.2318(3) 0.61839(17) 0.40044(15) 0.0298(6) Uani 1 1 d . . . . .
H51 H 1.1555 0.6056 0.4433 0.036 Uiso 1 1 calc R U . . .
C54 C 1.1853(3) 0.63299(16) 0.33001(14) 0.0249(5) Uani 1 1 d . . . . .
H52 H 1.0768 0.6288 0.3264 0.030 Uiso 1 1 calc R U . . .
C55 C 0.9845(8) 0.1755(7) 0.0214(3) 0.174(4) Uani 1 1 d . . . . .
H53 H 0.8734 0.1944 0.0397 0.261 Uiso 1 1 calc R U . . .
H54 H 1.0110 0.2176 -0.0285 0.261 Uiso 1 1 calc R U . . .
H55 H 1.0569 0.1798 0.0555 0.261 Uiso 1 1 calc R U . . .
O3 O 1.0063(15) 0.0599(7) 0.0171(7) 0.347(8) Uani 1 1 d . . . . .
H56 H 1.0893 0.0294 0.0363 0.521 Uiso 1 1 calc R U . . .
N4 N 0.8711(2) 0.24502(12) 0.36245(10) 0.0177(4) Uani 1 1 d . . . . .


_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
O1 C1 1.321(3) . ?
O1 Mn1 1.8786(15) . ?
C1 C10 1.407(3) . ?
C1 C2 1.434(3) . ?
C2 C3 1.364(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.424(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.423(3) . ?
C4 C9 1.432(3) . ?
C5 C6 1.373(4) . ?
C5 H3 0.9500 . ?
C6 C7 1.400(4) . ?
C6 H4 0.9500 . ?
C7 C8 1.382(3) . ?
C7 H5 0.9500 . ?
C8 C9 1.417(3) . ?
C8 H6 0.9500 . ?
C9 C10 1.454(3) . ?
C10 C11 1.448(3) . ?
C11 N1 1.307(3) . ?
C11 H7 0.9500 . ?
N1 C12 1.483(3) . ?
N1 Mn1 1.9905(19) . ?
C12 C13 1.532(3) . ?
C12 H8 0.9900 . ?
C12 H9 0.9900 . ?
C13 C14 1.532(3) . ?
C13 H10 0.9900 . ?
C13 H11 0.9900 . ?
C14 N2 1.494(3) . ?
C14 H12 0.9900 . ?
C14 H13 0.9900 . ?
N2 C15 1.497(3) . ?
N2 Mn1 2.061(2) . ?
N2 H14 0.90(3) . ?
C15 C16 1.518(4) . ?
C15 H15 0.9900 . ?
C15 H16 0.9900 . ?
C16 N3 1.495(3) . ?
C16 H17 0.9900 . ?
C16 H18 0.9900 . ?
N3 C17 1.494(3) . ?
N3 Mn1 2.062(2) . ?
N3 H19 0.91(2) . ?
C17 C18 1.526(3) . ?
C17 H20 0.9900 . ?
C17 H21 0.9900 . ?
C18 C19 1.542(3) . ?
C18 H22 0.9900 . ?
C18 H23 0.9900 . ?
C19 N4 1.483(3) . ?
C19 H24 0.9900 . ?
C19 H25 0.9900 . ?
C20 N4 1.306(3) . ?
C20 C21 1.449(3) . ?
C20 H26 0.9500 . ?
C21 C30 1.403(3) . ?
C21 C22 1.456(3) . ?
C22 C23 1.409(3) . ?
C22 C27 1.432(3) . ?
C23 C24 1.384(3) . ?
C23 H27 0.9500 . ?
C24 C25 1.399(4) . ?
C24 H28 0.9500 . ?
C25 C26 1.373(4) . ?
C25 H29 0.9500 . ?
C26 C27 1.420(3) . ?
C26 H30 0.9500 . ?
C27 C28 1.420(4) . ?
C28 C29 1.365(3) . ?
C28 H31 0.9500 . ?
C29 C30 1.433(3) . ?
C29 H32 0.9500 . ?
C30 O2 1.326(3) . ?
O2 Mn1 1.8825(15) . ?
Mn1 N4 1.983(2) . ?
B1 C49 1.650(4) . ?
B1 C37 1.658(3) . ?
B1 C43 1.662(4) . ?
B1 C31 1.666(3) . ?
C31 C36 1.404(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.398(4) . ?
C32 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H34 0.9500 . ?
C34 C35 1.373(4) . ?
C34 H35 0.9500 . ?
C35 C36 1.399(4) . ?
C35 H36 0.9500 . ?
C36 H37 0.9500 . ?
C37 C42 1.399(3) . ?
C37 C38 1.414(3) . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.403(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.404(3) . ?
C43 C44 1.415(4) . ?
C44 C45 1.399(4) . ?
C44 H43 0.9500 . ?
C45 C46 1.396(3) . ?
C45 H44 0.9500 . ?
C46 C47 1.383(4) . ?
C46 H45 0.9500 . ?
C47 C48 1.411(3) . ?
C47 H46 0.9500 . ?
C48 H47 0.9500 . ?
C49 C50 1.408(3) . ?
C49 C54 1.410(3) . ?
C50 C51 1.401(4) . ?
C50 H48 0.9500 . ?
C51 C52 1.383(4) . ?
C51 H49 0.9500 . ?
C52 C53 1.398(4) . ?
C52 H50 0.9500 . ?
C53 C54 1.390(4) . ?
C53 H51 0.9500 . ?
C54 H52 0.9500 . ?
C55 O3 1.737(12) . ?
C55 H53 0.9800 . ?
C55 H54 0.9800 . ?
C55 H55 0.9800 . ?
O3 H56 0.8400 . ?

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
C1 O1 Mn1 127.53(13) . . ?
O1 C1 C10 123.48(19) . . ?
O1 C1 C2 116.37(19) . . ?
C10 C1 C2 120.1(2) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H2 119.2 . . ?
C4 C3 H2 119.2 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 C9 119.4(2) . . ?
C3 C4 C9 118.9(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H3 119.4 . . ?
C4 C5 H3 119.4 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H4 120.2 . . ?
C7 C6 H4 120.2 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H5 119.6 . . ?
C6 C7 H5 119.6 . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 H6 119.2 . . ?
C9 C8 H6 119.2 . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C10 123.0(2) . . ?
C4 C9 C10 119.5(2) . . ?
C1 C10 C11 119.14(19) . . ?
C1 C10 C9 119.0(2) . . ?
C11 C10 C9 121.2(2) . . ?
N1 C11 C10 125.4(2) . . ?
N1 C11 H7 117.3 . . ?
C10 C11 H7 117.3 . . ?
C11 N1 C12 117.03(19) . . ?
C11 N1 Mn1 124.34(15) . . ?
C12 N1 Mn1 117.41(14) . . ?
N1 C12 C13 110.06(18) . . ?
N1 C12 H8 109.6 . . ?
C13 C12 H8 109.6 . . ?
N1 C12 H9 109.6 . . ?
C13 C12 H9 109.6 . . ?
H8 C12 H9 108.2 . . ?
C14 C13 C12 115.4(2) . . ?
C14 C13 H10 108.4 . . ?
C12 C13 H10 108.4 . . ?
C14 C13 H11 108.4 . . ?
C12 C13 H11 108.4 . . ?
H10 C13 H11 107.5 . . ?
N2 C14 C13 112.90(19) . . ?
N2 C14 H12 109.0 . . ?
C13 C14 H12 109.0 . . ?
N2 C14 H13 109.0 . . ?
C13 C14 H13 109.0 . . ?
H12 C14 H13 107.8 . . ?
C14 N2 C15 111.86(18) . . ?
C14 N2 Mn1 117.45(14) . . ?
C15 N2 Mn1 106.18(15) . . ?
C14 N2 H14 105.9(17) . . ?
C15 N2 H14 109.5(16) . . ?
Mn1 N2 H14 105.7(16) . . ?
N2 C15 C16 108.39(19) . . ?
N2 C15 H15 110.0 . . ?
C16 C15 H15 110.0 . . ?
N2 C15 H16 110.0 . . ?
C16 C15 H16 110.0 . . ?
H15 C15 H16 108.4 . . ?
N3 C16 C15 108.70(18) . . ?
N3 C16 H17 109.9 . . ?
C15 C16 H17 109.9 . . ?
N3 C16 H18 109.9 . . ?
C15 C16 H18 109.9 . . ?
H17 C16 H18 108.3 . . ?
C17 N3 C16 111.62(17) . . ?
C17 N3 Mn1 117.30(14) . . ?
C16 N3 Mn1 105.92(14) . . ?
C17 N3 H19 108.1(16) . . ?
C16 N3 H19 107.8(15) . . ?
Mn1 N3 H19 105.6(15) . . ?
N3 C17 C18 113.22(18) . . ?
N3 C17 H20 108.9 . . ?
C18 C17 H20 108.9 . . ?
N3 C17 H21 108.9 . . ?
C18 C17 H21 108.9 . . ?
H20 C17 H21 107.7 . . ?
C17 C18 C19 115.6(2) . . ?
C17 C18 H22 108.4 . . ?
C19 C18 H22 108.4 . . ?
C17 C18 H23 108.4 . . ?
C19 C18 H23 108.4 . . ?
H22 C18 H23 107.4 . . ?
N4 C19 C18 109.77(18) . . ?
N4 C19 H24 109.7 . . ?
C18 C19 H24 109.7 . . ?
N4 C19 H25 109.7 . . ?
C18 C19 H25 109.7 . . ?
H24 C19 H25 108.2 . . ?
N4 C20 C21 125.4(2) . . ?
N4 C20 H26 117.3 . . ?
C21 C20 H26 117.3 . . ?
C30 C21 C20 119.65(19) . . ?
C30 C21 C22 119.1(2) . . ?
C20 C21 C22 120.5(2) . . ?
C23 C22 C27 118.2(2) . . ?
C23 C22 C21 122.7(2) . . ?
C27 C22 C21 119.1(2) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H27 119.5 . . ?
C22 C23 H27 119.5 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H28 119.7 . . ?
C25 C24 H28 119.7 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H29 120.0 . . ?
C24 C25 H29 120.0 . . ?
C25 C26 C27 121.0(2) . . ?
C25 C26 H30 119.5 . . ?
C27 C26 H30 119.5 . . ?
C28 C27 C26 121.7(2) . . ?
C28 C27 C22 119.2(2) . . ?
C26 C27 C22 119.1(2) . . ?
C29 C28 C27 121.7(2) . . ?
C29 C28 H31 119.1 . . ?
C27 C28 H31 119.1 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H32 119.8 . . ?
C30 C29 H32 119.8 . . ?
O2 C30 C21 123.1(2) . . ?
O2 C30 C29 116.5(2) . . ?
C21 C30 C29 120.4(2) . . ?
C30 O2 Mn1 127.08(14) . . ?
O1 Mn1 O2 172.77(7) . . ?
O1 Mn1 N4 96.00(7) . . ?
O2 Mn1 N4 88.82(7) . . ?
O1 Mn1 N1 88.24(7) . . ?
O2 Mn1 N1 96.62(7) . . ?
N4 Mn1 N1 96.19(8) . . ?
O1 Mn1 N2 89.74(7) . . ?
O2 Mn1 N2 85.00(7) . . ?
N4 Mn1 N2 172.28(8) . . ?
N1 Mn1 N2 89.13(8) . . ?
O1 Mn1 N3 84.64(7) . . ?
O2 Mn1 N3 90.03(7) . . ?
N4 Mn1 N3 89.51(8) . . ?
N1 Mn1 N3 171.31(7) . . ?
N2 Mn1 N3 85.87(8) . . ?
C49 B1 C37 107.45(19) . . ?
C49 B1 C43 109.94(19) . . ?
C37 B1 C43 112.8(2) . . ?
C49 B1 C31 111.2(2) . . ?
C37 B1 C31 108.96(18) . . ?
C43 B1 C31 106.57(18) . . ?
C36 C31 C32 114.0(2) . . ?
C36 C31 B1 124.7(2) . . ?
C32 C31 B1 121.3(2) . . ?
C33 C32 C31 123.5(2) . . ?
C33 C32 H33 118.3 . . ?
C31 C32 H33 118.3 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H34 120.0 . . ?
C32 C33 H34 120.0 . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 H35 120.6 . . ?
C33 C34 H35 120.6 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H36 119.6 . . ?
C36 C35 H36 119.6 . . ?
C35 C36 C31 123.0(3) . . ?
C35 C36 H37 118.5 . . ?
C31 C36 H37 118.5 . . ?
C42 C37 C38 114.9(2) . . ?
C42 C37 B1 126.1(2) . . ?
C38 C37 B1 118.9(2) . . ?
C39 C38 C37 123.0(3) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.0(2) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 122.8(2) . . ?
C37 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C48 C43 C44 114.9(2) . . ?
C48 C43 B1 123.4(2) . . ?
C44 C43 B1 121.6(2) . . ?
C45 C44 C43 123.0(2) . . ?
C45 C44 H43 118.5 . . ?
C43 C44 H43 118.5 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H44 119.9 . . ?
C44 C45 H44 119.9 . . ?
C47 C46 C45 118.5(2) . . ?
C47 C46 H45 120.7 . . ?
C45 C46 H45 120.7 . . ?
C46 C47 C48 120.6(2) . . ?
C46 C47 H46 119.7 . . ?
C48 C47 H46 119.7 . . ?
C43 C48 C47 122.7(2) . . ?
C43 C48 H47 118.7 . . ?
C47 C48 H47 118.7 . . ?
C50 C49 C54 114.9(2) . . ?
C50 C49 B1 124.7(2) . . ?
C54 C49 B1 120.4(2) . . ?
C51 C50 C49 122.2(2) . . ?
C51 C50 H48 118.9 . . ?
C49 C50 H48 118.9 . . ?
C52 C51 C50 121.1(2) . . ?
C52 C51 H49 119.4 . . ?
C50 C51 H49 119.4 . . ?
C51 C52 C53 118.3(2) . . ?
C51 C52 H50 120.9 . . ?
C53 C52 H50 120.9 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H51 120.0 . . ?
C52 C53 H51 120.0 . . ?
C53 C54 C49 123.4(2) . . ?
C53 C54 H52 118.3 . . ?
C49 C54 H52 118.3 . . ?
O3 C55 H53 109.5 . . ?
O3 C55 H54 109.5 . . ?
H53 C55 H54 109.5 . . ?
O3 C55 H55 109.5 . . ?
H53 C55 H55 109.5 . . ?
H54 C55 H55 109.5 . . ?
C55 O3 H56 109.5 . . ?
C20 N4 C19 116.94(19) . . ?
C20 N4 Mn1 123.76(16) . . ?
C19 N4 Mn1 118.17(13) . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_1-2
_database_code_depnum_ccdc_archive 'CCDC 2277421'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 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         'C30 H32 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H52 B Mn N4 O2'
_chemical_formula_weight         854.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.2963(12)
_cell_length_b                   20.0852(15)
_cell_length_c                   16.1396(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.275(2)
_cell_angle_gamma                90
_cell_volume                     4483.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3770
_cell_measurement_theta_min      2.423
_cell_measurement_theta_max      23.532

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.341
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23439
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         23.532
_diffrn_reflns_theta_full        23.532
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6657
_reflns_number_gt                3770
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0283P)²+10.2403P] 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_number_reflns         6657
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.55524(6) 0.28295(4) 0.32378(5) 0.0511(3) Uani 1 1 d . . . . .
O1 O 0.6190(3) 0.25888(17) 0.4465(2) 0.0560(10) Uani 1 1 d . . . . .
C1 C 0.6171(3) 0.2933(3) 0.5160(3) 0.0500(14) Uani 1 1 d . . . . .
C2 C 0.6246(4) 0.2568(3) 0.5933(4) 0.0611(16) Uani 1 1 d . . . . .
H1 H 0.6302 0.2107 0.5937 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6237(4) 0.2885(3) 0.6670(4) 0.0612(16) Uani 1 1 d . . . . .
H2 H 0.6287 0.2634 0.7172 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6154(3) 0.3582(3) 0.6701(3) 0.0499(14) Uani 1 1 d . . . . .
C5 C 0.6102(4) 0.3906(3) 0.7461(4) 0.0648(17) Uani 1 1 d . . . . .
H3 H 0.6145 0.3655 0.7961 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5989(4) 0.4577(4) 0.7466(4) 0.0742(19) Uani 1 1 d . . . . .
H4 H 0.5940 0.4784 0.7960 0.089 Uiso 1 1 calc R U . . .
C7 C 0.5948(4) 0.4950(3) 0.6727(4) 0.0722(18) Uani 1 1 d . . . . .
H5 H 0.5886 0.5410 0.6736 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5997(4) 0.4654(3) 0.5986(4) 0.0569(15) Uani 1 1 d . . . . .
H6 H 0.5959 0.4918 0.5498 0.068 Uiso 1 1 calc R U . . .
C9 C 0.6102(3) 0.3962(3) 0.5943(3) 0.0449(13) Uani 1 1 d . . . . .
C10 C 0.6109(3) 0.3629(3) 0.5160(3) 0.0447(13) Uani 1 1 d . . . . .
C11 C 0.6186(4) 0.4004(3) 0.4437(4) 0.0556(15) Uani 1 1 d . . . . .
H7 H 0.6393 0.4444 0.4563 0.067 Uiso 1 1 calc R U . . .
N1 N 0.5993(3) 0.3783(2) 0.3629(3) 0.0531(12) Uani 1 1 d . . . . .
C12 C 0.6274(4) 0.4207(3) 0.3038(4) 0.0692(17) Uani 1 1 d . . . . .
H8 H 0.6400 0.4656 0.3282 0.083 Uiso 1 1 calc R U . . .
H9 H 0.5751 0.4225 0.2427 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7180(4) 0.3924(4) 0.2994(4) 0.081(2) Uani 1 1 d . . . . .
H10 H 0.7397 0.4237 0.2664 0.097 Uiso 1 1 calc R U . . .
H11 H 0.7685 0.3894 0.3614 0.097 Uiso 1 1 calc R U . . .
C14 C 0.7067(4) 0.3247(4) 0.2544(4) 0.082(2) Uani 1 1 d . . . . .
H12 H 0.6558 0.3272 0.1926 0.099 Uiso 1 1 calc R U . . .
H13 H 0.7663 0.3136 0.2501 0.099 Uiso 1 1 calc R U . . .
N2 N 0.6835(3) 0.2712(3) 0.3036(4) 0.0710(16) Uani 1 1 d . . . . .
H14 H 0.735(4) 0.267(3) 0.363(4) 0.09(2) Uiso 1 1 d . . . . .
C15 C 0.6743(5) 0.2056(4) 0.2578(5) 0.093(3) Uani 1 1 d . . . . .
H15 H 0.7373 0.1911 0.2638 0.112 Uiso 1 1 calc R U . . .
H16 H 0.6318 0.2097 0.1931 0.112 Uiso 1 1 calc R U . . .
C16 C 0.6341(5) 0.1551(4) 0.3010(5) 0.103(3) Uani 1 1 d . . . . .
H17 H 0.6268 0.1126 0.2703 0.124 Uiso 1 1 calc R U . . .
H18 H 0.6781 0.1493 0.3650 0.124 Uiso 1 1 calc R U . . .
N3 N 0.5406(4) 0.1779(3) 0.2932(4) 0.0783(19) Uani 1 1 d . . . . .
H19 H 0.504(4) 0.171(3) 0.245(4) 0.05(2) Uiso 1 1 d . . . . .
C17 C 0.4992(6) 0.1351(3) 0.3434(5) 0.094(2) Uani 1 1 d . . . . .
H20 H 0.5432 0.1350 0.4081 0.113 Uiso 1 1 calc R U . . .
H21 H 0.4943 0.0897 0.3212 0.113 Uiso 1 1 calc R U . . .
C18 C 0.4017(5) 0.1575(3) 0.3327(5) 0.092(2) Uani 1 1 d . . . . .
H22 H 0.3763 0.1246 0.3606 0.111 Uiso 1 1 calc R U . . .
H23 H 0.3587 0.1591 0.2679 0.111 Uiso 1 1 calc R U . . .
C19 C 0.4004(5) 0.2244(3) 0.3742(4) 0.0722(18) Uani 1 1 d . . . . .
H24 H 0.3376 0.2318 0.3738 0.087 Uiso 1 1 calc R U . . .
H25 H 0.4487 0.2253 0.4373 0.087 Uiso 1 1 calc R U . . .
N4 N 0.4208(3) 0.2775(2) 0.3215(3) 0.0498(11) Uani 1 1 d . . . . .
C20 C 0.3482(4) 0.3107(3) 0.2644(4) 0.0491(14) Uani 1 1 d . . . . .
H26 H 0.2904 0.3072 0.2702 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3484(3) 0.3525(2) 0.1926(3) 0.0399(12) Uani 1 1 d . . . . .
C22 C 0.2695(3) 0.3987(2) 0.1461(4) 0.0447(13) Uani 1 1 d . . . . .
C23 C 0.2014(4) 0.4147(3) 0.1790(4) 0.0627(16) Uani 1 1 d . . . . .
H27 H 0.2038 0.3945 0.2318 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1292(4) 0.4617(3) 0.1314(5) 0.0746(19) Uani 1 1 d . . . . .
H28 H 0.0829 0.4724 0.1523 0.090 Uiso 1 1 calc R U . . .
C25 C 0.1270(5) 0.4921(3) 0.0532(5) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.0791 0.5233 0.0223 0.097 Uiso 1 1 calc R U . . .
C26 C 0.1923(5) 0.4774(3) 0.0216(4) 0.0694(17) Uani 1 1 d . . . . .
H30 H 0.1892 0.4987 -0.0308 0.083 Uiso 1 1 calc R U . . .
C27 C 0.2653(4) 0.4307(2) 0.0656(4) 0.0522(14) Uani 1 1 d . . . . .
C28 C 0.3352(4) 0.4168(3) 0.0338(4) 0.0586(15) Uani 1 1 d . . . . .
H31 H 0.3305 0.4370 -0.0198 0.070 Uiso 1 1 calc R U . . .
C29 C 0.4084(4) 0.3752(3) 0.0784(4) 0.0535(14) Uani 1 1 d . . . . .
H32 H 0.4537 0.3670 0.0553 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4183(4) 0.3431(2) 0.1607(3) 0.0439(13) Uani 1 1 d . . . . .
O2 O 0.4939(2) 0.30368(17) 0.1998(2) 0.0516(9) Uani 1 1 d . . . . .
B1 B 0.0374(4) 0.3058(3) 0.4270(4) 0.0552(18) Uani 1 1 d . . . . .
C31 C -0.0216(4) 0.3349(3) 0.4854(4) 0.0566(15) Uani 1 1 d . . . . .
C32 C -0.0836(4) 0.2965(3) 0.5080(4) 0.0545(14) Uani 1 1 d . . . . .
H33 H -0.0907 0.2517 0.4920 0.065 Uiso 1 1 calc R U . . .
C33 C -0.1356(4) 0.3219(3) 0.5533(4) 0.0607(16) Uani 1 1 d . . . . .
H34 H -0.1768 0.2941 0.5662 0.073 Uiso 1 1 calc R U . . .
C34 C -0.1270(5) 0.3872(4) 0.5793(4) 0.0792(19) Uani 1 1 d . . . . .
H35 H -0.1626 0.4046 0.6087 0.095 Uiso 1 1 calc R U . . .
C35 C -0.0645(7) 0.4260(4) 0.5605(5) 0.109(3) Uani 1 1 d . . . . .
H36 H -0.0557 0.4702 0.5794 0.131 Uiso 1 1 calc R U . . .
C36 C -0.0140(6) 0.4009(3) 0.5141(5) 0.099(3) Uani 1 1 d . . . . .
H37 H 0.0268 0.4293 0.5015 0.119 Uiso 1 1 calc R U . . .
C37 C 0.1483(4) 0.3358(3) 0.4693(4) 0.0651(17) Uani 1 1 d . . . . .
C38 C 0.2014(6) 0.3498(5) 0.5606(5) 0.162(5) Uani 1 1 d . . . . .
H38 H 0.1718 0.3436 0.5998 0.195 Uiso 1 1 calc R U . . .
C39 C 0.2956(6) 0.3724(5) 0.5981(5) 0.158(5) Uani 1 1 d . . . . .
H39 H 0.3276 0.3800 0.6608 0.189 Uiso 1 1 calc R U . . .
C40 C 0.3409(5) 0.3834(4) 0.5448(6) 0.090(2) Uani 1 1 d . . . . .
H40 H 0.4044 0.3985 0.5690 0.108 Uiso 1 1 calc R U . . .
C41 C 0.2913(5) 0.3717(4) 0.4553(6) 0.099(3) Uani 1 1 d . . . . .
H41 H 0.3212 0.3795 0.4166 0.119 Uiso 1 1 calc R U . . .
C42 C 0.1967(4) 0.3484(3) 0.4177(5) 0.080(2) Uani 1 1 d . . . . .
H42 H 0.1656 0.3412 0.3548 0.096 Uiso 1 1 calc R U . . .
C43 C 0.0403(4) 0.2239(3) 0.4327(4) 0.0540(14) Uani 1 1 d . . . . .
C44 C 0.1212(4) 0.1863(4) 0.4883(4) 0.0727(18) Uani 1 1 d . . . . .
H43 H 0.1784 0.2082 0.5245 0.087 Uiso 1 1 calc R U . . .
C45 C 0.1186(6) 0.1176(4) 0.4911(5) 0.082(2) Uani 1 1 d . . . . .
H44 H 0.1742 0.0948 0.5291 0.099 Uiso 1 1 calc R U . . .
C46 C 0.0372(6) 0.0822(4) 0.4399(5) 0.081(2) Uani 1 1 d . . . . .
H45 H 0.0366 0.0360 0.4429 0.097 Uiso 1 1 calc R U . . .
C47 C -0.0435(5) 0.1169(3) 0.3840(4) 0.0690(17) Uani 1 1 d . . . . .
H46 H -0.0997 0.0941 0.3473 0.083 Uiso 1 1 calc R U . . .
C48 C -0.0418(4) 0.1857(3) 0.3818(4) 0.0609(16) Uani 1 1 d . . . . .
H47 H -0.0984 0.2078 0.3445 0.073 Uiso 1 1 calc R U . . .
C49 C -0.0184(4) 0.3303(3) 0.3193(4) 0.0551(15) Uani 1 1 d . . . . .
C50 C -0.0346(4) 0.2901(3) 0.2449(4) 0.0685(17) Uani 1 1 d . . . . .
H48 H -0.0156 0.2457 0.2557 0.082 Uiso 1 1 calc R U . . .
C51 C -0.0775(5) 0.3120(4) 0.1544(4) 0.080(2) Uani 1 1 d . . . . .
H49 H -0.0869 0.2823 0.1071 0.097 Uiso 1 1 calc R U . . .
C52 C -0.1056(5) 0.3761(4) 0.1347(5) 0.0760(19) Uani 1 1 d . . . . .
H50 H -0.1339 0.3910 0.0744 0.091 Uiso 1 1 calc R U . . .
C53 C -0.0915(5) 0.4188(3) 0.2060(5) 0.084(2) Uani 1 1 d . . . . .
H51 H -0.1103 0.4631 0.1941 0.100 Uiso 1 1 calc R U . . .
C54 C -0.0491(4) 0.3957(3) 0.2954(4) 0.0753(18) Uani 1 1 d . . . . .
H52 H -0.0407 0.4257 0.3421 0.090 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 O2 1.858(3) . ?
Mn1 O1 1.859(3) . ?
Mn1 N1 2.039(5) . ?
Mn1 N4 2.043(4) . ?
Mn1 N2 2.135(5) . ?
Mn1 N3 2.156(6) . ?
O1 C1 1.329(6) . ?
C1 C10 1.401(7) . ?
C1 C2 1.409(7) . ?
C2 C3 1.354(7) . ?
C2 H1 0.9300 . ?
C3 C4 1.409(7) . ?
C3 H2 0.9300 . ?
C4 C9 1.414(7) . ?
C4 C5 1.420(7) . ?
C5 C6 1.360(8) . ?
C5 H3 0.9300 . ?
C6 C7 1.386(8) . ?
C6 H4 0.9300 . ?
C7 C8 1.365(7) . ?
C7 H5 0.9300 . ?
C8 C9 1.405(7) . ?
C8 H6 0.9300 . ?
C9 C10 1.434(6) . ?
C10 C11 1.435(7) . ?
C11 N1 1.287(6) . ?
C11 H7 0.9300 . ?
N1 C12 1.474(6) . ?
C12 C13 1.526(8) . ?
C12 H8 0.9700 . ?
C12 H9 0.9700 . ?
C13 C14 1.517(8) . ?
C13 H10 0.9700 . ?
C13 H11 0.9700 . ?
C14 N2 1.466(8) . ?
C14 H12 0.9700 . ?
C14 H13 0.9700 . ?
N2 C15 1.487(8) . ?
N2 H14 0.95(6) . ?
C15 C16 1.502(9) . ?
C15 H15 0.9700 . ?
C15 H16 0.9700 . ?
C16 N3 1.455(8) . ?
C16 H17 0.9700 . ?
C16 H18 0.9700 . ?
N3 C17 1.495(9) . ?
N3 H19 0.75(5) . ?
C17 C18 1.496(9) . ?
C17 H20 0.9700 . ?
C17 H21 0.9700 . ?
C18 C19 1.504(8) . ?
C18 H22 0.9700 . ?
C18 H23 0.9700 . ?
C19 N4 1.479(6) . ?
C19 H24 0.9700 . ?
C19 H25 0.9700 . ?
N4 C20 1.286(6) . ?
C20 C21 1.431(7) . ?
C20 H26 0.9300 . ?
C21 C30 1.385(6) . ?
C21 C22 1.452(6) . ?
C22 C23 1.394(7) . ?
C22 C27 1.425(7) . ?
C23 C24 1.406(8) . ?
C23 H27 0.9300 . ?
C24 C25 1.391(8) . ?
C24 H28 0.9300 . ?
C25 C26 1.334(8) . ?
C25 H29 0.9300 . ?
C26 C27 1.399(7) . ?
C26 H30 0.9300 . ?
C27 C28 1.397(7) . ?
C28 C29 1.335(7) . ?
C28 H31 0.9300 . ?
C29 C30 1.425(7) . ?
C29 H32 0.9300 . ?
C30 O2 1.319(5) . ?
B1 C43 1.646(9) . ?
B1 C37 1.649(8) . ?
B1 C49 1.650(8) . ?
B1 C31 1.666(8) . ?
C31 C32 1.386(7) . ?
C31 C36 1.393(8) . ?
C32 C33 1.387(7) . ?
C32 H33 0.9300 . ?
C33 C34 1.365(8) . ?
C33 H34 0.9300 . ?
C34 C35 1.365(9) . ?
C34 H35 0.9300 . ?
C35 C36 1.380(9) . ?
C35 H36 0.9300 . ?
C36 H37 0.9300 . ?
C37 C42 1.355(7) . ?
C37 C38 1.374(8) . ?
C38 C39 1.380(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.334(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.335(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.400(7) . ?
C43 C44 1.400(7) . ?
C44 C45 1.380(9) . ?
C44 H43 0.9300 . ?
C45 C46 1.365(9) . ?
C45 H44 0.9300 . ?
C46 C47 1.368(8) . ?
C46 H45 0.9300 . ?
C47 C48 1.383(8) . ?
C47 H46 0.9300 . ?
C48 H47 0.9300 . ?
C49 C50 1.380(8) . ?
C49 C54 1.394(8) . ?
C50 C51 1.392(8) . ?
C50 H48 0.9300 . ?
C51 C52 1.352(8) . ?
C51 H49 0.9300 . ?
C52 C53 1.375(8) . ?
C52 H50 0.9300 . ?
C53 C54 1.385(8) . ?
C53 H51 0.9300 . ?
C54 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 177.43(15) . . ?
O2 Mn1 N1 94.10(16) . . ?
O1 Mn1 N1 87.73(16) . . ?
O2 Mn1 N4 87.18(16) . . ?
O1 Mn1 N4 94.10(16) . . ?
N1 Mn1 N4 104.62(16) . . ?
O2 Mn1 N2 86.27(18) . . ?
O1 Mn1 N2 92.04(19) . . ?
N1 Mn1 N2 87.0(2) . . ?
N4 Mn1 N2 167.04(19) . . ?
O2 Mn1 N3 91.0(2) . . ?
O1 Mn1 N3 86.9(2) . . ?
N1 Mn1 N3 168.0(2) . . ?
N4 Mn1 N3 86.5(2) . . ?
N2 Mn1 N3 82.5(2) . . ?
C1 O1 Mn1 125.0(3) . . ?
O1 C1 C10 123.1(5) . . ?
O1 C1 C2 117.0(5) . . ?
C10 C1 C2 120.0(5) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H1 119.8 . . ?
C1 C2 H1 119.8 . . ?
C2 C3 C4 122.2(5) . . ?
C2 C3 H2 118.9 . . ?
C4 C3 H2 118.9 . . ?
C3 C4 C9 118.6(5) . . ?
C3 C4 C5 121.7(5) . . ?
C9 C4 C5 119.7(5) . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H3 119.6 . . ?
C4 C5 H3 119.6 . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 H4 120.4 . . ?
C7 C6 H4 120.4 . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H5 119.4 . . ?
C6 C7 H5 119.4 . . ?
C7 C8 C9 121.6(6) . . ?
C7 C8 H6 119.2 . . ?
C9 C8 H6 119.2 . . ?
C8 C9 C4 117.2(5) . . ?
C8 C9 C10 123.3(5) . . ?
C4 C9 C10 119.4(5) . . ?
C1 C10 C9 119.4(5) . . ?
C1 C10 C11 119.7(5) . . ?
C9 C10 C11 120.4(5) . . ?
N1 C11 C10 125.4(5) . . ?
N1 C11 H7 117.3 . . ?
C10 C11 H7 117.3 . . ?
C11 N1 C12 116.9(5) . . ?
C11 N1 Mn1 122.8(4) . . ?
C12 N1 Mn1 119.4(3) . . ?
N1 C12 C13 109.6(5) . . ?
N1 C12 H8 109.7 . . ?
C13 C12 H8 109.7 . . ?
N1 C12 H9 109.7 . . ?
C13 C12 H9 109.7 . . ?
H8 C12 H9 108.2 . . ?
C14 C13 C12 115.8(5) . . ?
C14 C13 H10 108.3 . . ?
C12 C13 H10 108.3 . . ?
C14 C13 H11 108.3 . . ?
C12 C13 H11 108.3 . . ?
H10 C13 H11 107.4 . . ?
N2 C14 C13 113.8(5) . . ?
N2 C14 H12 108.8 . . ?
C13 C14 H12 108.8 . . ?
N2 C14 H13 108.8 . . ?
C13 C14 H13 108.8 . . ?
H12 C14 H13 107.7 . . ?
C14 N2 C15 112.0(6) . . ?
C14 N2 Mn1 116.9(4) . . ?
C15 N2 Mn1 106.0(4) . . ?
C14 N2 H14 109(4) . . ?
C15 N2 H14 107(4) . . ?
Mn1 N2 H14 106(4) . . ?
N2 C15 C16 109.8(6) . . ?
N2 C15 H15 109.7 . . ?
C16 C15 H15 109.7 . . ?
N2 C15 H16 109.7 . . ?
C16 C15 H16 109.7 . . ?
H15 C15 H16 108.2 . . ?
N3 C16 C15 109.3(6) . . ?
N3 C16 H17 109.8 . . ?
C15 C16 H17 109.8 . . ?
N3 C16 H18 109.8 . . ?
C15 C16 H18 109.8 . . ?
H17 C16 H18 108.3 . . ?
C16 N3 C17 113.6(6) . . ?
C16 N3 Mn1 106.6(5) . . ?
C17 N3 Mn1 117.7(4) . . ?
C16 N3 H19 107(4) . . ?
C17 N3 H19 99(4) . . ?
Mn1 N3 H19 112(4) . . ?
N3 C17 C18 113.3(5) . . ?
N3 C17 H20 108.9 . . ?
C18 C17 H20 108.9 . . ?
N3 C17 H21 108.9 . . ?
C18 C17 H21 108.9 . . ?
H20 C17 H21 107.7 . . ?
C17 C18 C19 114.8(6) . . ?
C17 C18 H22 108.6 . . ?
C19 C18 H22 108.6 . . ?
C17 C18 H23 108.6 . . ?
C19 C18 H23 108.6 . . ?
H22 C18 H23 107.5 . . ?
N4 C19 C18 110.0(5) . . ?
N4 C19 H24 109.7 . . ?
C18 C19 H24 109.7 . . ?
N4 C19 H25 109.7 . . ?
C18 C19 H25 109.7 . . ?
H24 C19 H25 108.2 . . ?
C20 N4 C19 117.1(5) . . ?
C20 N4 Mn1 122.7(3) . . ?
C19 N4 Mn1 119.1(4) . . ?
N4 C20 C21 125.8(5) . . ?
N4 C20 H26 117.1 . . ?
C21 C20 H26 117.1 . . ?
C30 C21 C20 119.4(4) . . ?
C30 C21 C22 119.8(4) . . ?
C20 C21 C22 120.4(4) . . ?
C23 C22 C27 119.5(5) . . ?
C23 C22 C21 122.7(5) . . ?
C27 C22 C21 117.7(4) . . ?
C22 C23 C24 119.2(6) . . ?
C22 C23 H27 120.4 . . ?
C24 C23 H27 120.4 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H28 120.0 . . ?
C23 C24 H28 120.0 . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 H29 119.4 . . ?
C24 C25 H29 119.4 . . ?
C25 C26 C27 121.3(6) . . ?
C25 C26 H30 119.3 . . ?
C27 C26 H30 119.3 . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 C22 120.0(5) . . ?
C26 C27 C22 118.7(6) . . ?
C29 C28 C27 121.7(5) . . ?
C29 C28 H31 119.2 . . ?
C27 C28 H31 119.2 . . ?
C28 C29 C30 121.0(5) . . ?
C28 C29 H32 119.5 . . ?
C30 C29 H32 119.5 . . ?
O2 C30 C21 124.2(4) . . ?
O2 C30 C29 116.2(5) . . ?
C21 C30 C29 119.6(5) . . ?
C30 O2 Mn1 125.9(3) . . ?
C43 B1 C37 110.2(5) . . ?
C43 B1 C49 110.3(5) . . ?
C37 B1 C49 107.8(4) . . ?
C43 B1 C31 109.1(4) . . ?
C37 B1 C31 110.3(5) . . ?
C49 B1 C31 109.2(5) . . ?
C32 C31 C36 114.3(5) . . ?
C32 C31 B1 123.4(5) . . ?
C36 C31 B1 122.3(5) . . ?
C31 C32 C33 123.0(6) . . ?
C31 C32 H33 118.5 . . ?
C33 C32 H33 118.5 . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H34 119.6 . . ?
C32 C33 H34 119.6 . . ?
C35 C34 C33 117.7(6) . . ?
C35 C34 H35 121.1 . . ?
C33 C34 H35 121.1 . . ?
C34 C35 C36 121.3(7) . . ?
C34 C35 H36 119.4 . . ?
C36 C35 H36 119.4 . . ?
C35 C36 C31 122.8(6) . . ?
C35 C36 H37 118.6 . . ?
C31 C36 H37 118.6 . . ?
C42 C37 C38 113.1(6) . . ?
C42 C37 B1 123.4(5) . . ?
C38 C37 B1 123.5(5) . . ?
C37 C38 C39 124.5(7) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
C40 C39 C38 120.3(7) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 117.2(7) . . ?
C39 C40 H40 121.4 . . ?
C41 C40 H40 121.4 . . ?
C40 C41 C42 122.4(6) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C41 122.4(6) . . ?
C37 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C48 C43 C44 114.0(6) . . ?
C48 C43 B1 121.3(5) . . ?
C44 C43 B1 124.7(5) . . ?
C45 C44 C43 122.0(7) . . ?
C45 C44 H43 119.0 . . ?
C43 C44 H43 119.0 . . ?
C46 C45 C44 122.2(7) . . ?
C46 C45 H44 118.9 . . ?
C44 C45 H44 118.9 . . ?
C45 C46 C47 117.8(7) . . ?
C45 C46 H45 121.1 . . ?
C47 C46 H45 121.1 . . ?
C46 C47 C48 120.3(7) . . ?
C46 C47 H46 119.8 . . ?
C48 C47 H46 119.8 . . ?
C47 C48 C43 123.7(6) . . ?
C47 C48 H47 118.2 . . ?
C43 C48 H47 118.2 . . ?
C50 C49 C54 113.3(5) . . ?
C50 C49 B1 124.2(5) . . ?
C54 C49 B1 122.4(6) . . ?
C49 C50 C51 123.9(6) . . ?
C49 C50 H48 118.1 . . ?
C51 C50 H48 118.1 . . ?
C52 C51 C50 120.5(6) . . ?
C52 C51 H49 119.7 . . ?
C50 C51 H49 119.7 . . ?
C51 C52 C53 118.4(6) . . ?
C51 C52 H50 120.8 . . ?
C53 C52 H50 120.8 . . ?
C52 C53 C54 120.0(6) . . ?
C52 C53 H51 120.0 . . ?
C54 C53 H51 120.0 . . ?
C53 C54 C49 123.8(6) . . ?
C53 C54 H52 118.1 . . ?
C49 C54 H52 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Mn1 O1 C1 42.4(4) . . . . ?
N4 Mn1 O1 C1 -62.1(4) . . . . ?
N2 Mn1 O1 C1 129.3(4) . . . . ?
N3 Mn1 O1 C1 -148.3(4) . . . . ?
Mn1 O1 C1 C10 -32.9(7) . . . . ?
Mn1 O1 C1 C2 149.0(4) . . . . ?
O1 C1 C2 C3 179.7(5) . . . . ?
C10 C1 C2 C3 1.5(8) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C9 -1.5(8) . . . . ?
C2 C3 C4 C5 177.1(5) . . . . ?
C3 C4 C5 C6 -177.8(6) . . . . ?
C9 C4 C5 C6 0.9(8) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
C5 C6 C7 C8 1.5(10) . . . . ?
C6 C7 C8 C9 -0.8(9) . . . . ?
C7 C8 C9 C4 0.1(8) . . . . ?
C7 C8 C9 C10 176.9(5) . . . . ?
C3 C4 C9 C8 178.5(5) . . . . ?
C5 C4 C9 C8 -0.1(7) . . . . ?
C3 C4 C9 C10 1.6(7) . . . . ?
C5 C4 C9 C10 -177.1(5) . . . . ?
O1 C1 C10 C9 -179.4(4) . . . . ?
C2 C1 C10 C9 -1.4(7) . . . . ?
O1 C1 C10 C11 -7.9(8) . . . . ?
C2 C1 C10 C11 170.2(5) . . . . ?
C8 C9 C10 C1 -176.9(5) . . . . ?
C4 C9 C10 C1 -0.2(7) . . . . ?
C8 C9 C10 C11 11.6(8) . . . . ?
C4 C9 C10 C11 -171.7(5) . . . . ?
C1 C10 C11 N1 24.5(8) . . . . ?
C9 C10 C11 N1 -164.1(5) . . . . ?
C10 C11 N1 C12 -169.9(5) . . . . ?
C10 C11 N1 Mn1 -1.0(7) . . . . ?
C11 N1 C12 C13 104.0(6) . . . . ?
Mn1 N1 C12 C13 -65.3(6) . . . . ?
N1 C12 C13 C14 64.8(7) . . . . ?
C12 C13 C14 N2 -64.0(7) . . . . ?
C13 C14 N2 C15 -179.2(5) . . . . ?
C13 C14 N2 Mn1 58.2(6) . . . . ?
C14 N2 C15 C16 -170.3(5) . . . . ?
Mn1 N2 C15 C16 -41.8(6) . . . . ?
N2 C15 C16 N3 58.3(7) . . . . ?
C15 C16 N3 C17 -173.4(6) . . . . ?
C15 C16 N3 Mn1 -42.1(7) . . . . ?
C16 N3 C17 C18 -178.1(6) . . . . ?
Mn1 N3 C17 C18 56.2(8) . . . . ?
N3 C17 C18 C19 -65.2(8) . . . . ?
C17 C18 C19 N4 69.1(7) . . . . ?
C18 C19 N4 C20 100.9(6) . . . . ?
C18 C19 N4 Mn1 -67.4(6) . . . . ?
C19 N4 C20 C21 -164.5(5) . . . . ?
Mn1 N4 C20 C21 3.4(7) . . . . ?
N4 C20 C21 C30 21.4(8) . . . . ?
N4 C20 C21 C22 -166.0(5) . . . . ?
C30 C21 C22 C23 -174.4(5) . . . . ?
C20 C21 C22 C23 13.1(7) . . . . ?
C30 C21 C22 C27 2.9(7) . . . . ?
C20 C21 C22 C27 -169.6(4) . . . . ?
C27 C22 C23 C24 0.6(8) . . . . ?
C21 C22 C23 C24 177.9(5) . . . . ?
C22 C23 C24 C25 -0.7(9) . . . . ?
C23 C24 C25 C26 0.3(10) . . . . ?
C24 C25 C26 C27 0.3(10) . . . . ?
C25 C26 C27 C28 -178.2(6) . . . . ?
C25 C26 C27 C22 -0.4(8) . . . . ?
C23 C22 C27 C28 177.8(5) . . . . ?
C21 C22 C27 C28 0.4(7) . . . . ?
C23 C22 C27 C26 -0.1(7) . . . . ?
C21 C22 C27 C26 -177.5(4) . . . . ?
C26 C27 C28 C29 176.0(5) . . . . ?
C22 C27 C28 C29 -1.8(8) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C20 C21 C30 O2 -9.3(7) . . . . ?
C22 C21 C30 O2 178.1(4) . . . . ?
C20 C21 C30 C29 167.9(5) . . . . ?
C22 C21 C30 C29 -4.7(7) . . . . ?
C28 C29 C30 O2 -179.2(5) . . . . ?
C28 C29 C30 C21 3.4(8) . . . . ?
C21 C30 O2 Mn1 -29.2(7) . . . . ?
C29 C30 O2 Mn1 153.5(3) . . . . ?
N1 Mn1 O2 C30 -64.2(4) . . . . ?
N4 Mn1 O2 C30 40.3(4) . . . . ?
N2 Mn1 O2 C30 -150.9(4) . . . . ?
N3 Mn1 O2 C30 126.7(4) . . . . ?
C43 B1 C31 C32 -19.1(7) . . . . ?
C37 B1 C31 C32 -140.2(5) . . . . ?
C49 B1 C31 C32 101.5(6) . . . . ?
C43 B1 C31 C36 162.2(6) . . . . ?
C37 B1 C31 C36 41.1(7) . . . . ?
C49 B1 C31 C36 -77.1(7) . . . . ?
C36 C31 C32 C33 1.5(8) . . . . ?
B1 C31 C32 C33 -177.2(5) . . . . ?
C31 C32 C33 C34 -0.8(9) . . . . ?
C32 C33 C34 C35 -1.1(10) . . . . ?
C33 C34 C35 C36 2.2(12) . . . . ?
C34 C35 C36 C31 -1.4(13) . . . . ?
C32 C31 C36 C35 -0.4(10) . . . . ?
B1 C31 C36 C35 178.3(7) . . . . ?
C43 B1 C37 C42 91.7(7) . . . . ?
C49 B1 C37 C42 -28.7(8) . . . . ?
C31 B1 C37 C42 -147.8(6) . . . . ?
C43 B1 C37 C38 -87.4(9) . . . . ?
C49 B1 C37 C38 152.2(8) . . . . ?
C31 B1 C37 C38 33.1(9) . . . . ?
C42 C37 C38 C39 -1.9(15) . . . . ?
B1 C37 C38 C39 177.2(9) . . . . ?
C37 C38 C39 C40 1.3(18) . . . . ?
C38 C39 C40 C41 0.1(15) . . . . ?
C39 C40 C41 C42 -0.7(13) . . . . ?
C38 C37 C42 C41 1.3(11) . . . . ?
B1 C37 C42 C41 -177.8(6) . . . . ?
C40 C41 C42 C37 -0.1(12) . . . . ?
C37 B1 C43 C48 -164.1(5) . . . . ?
C49 B1 C43 C48 -45.2(6) . . . . ?
C31 B1 C43 C48 74.7(6) . . . . ?
C37 B1 C43 C44 17.5(7) . . . . ?
C49 B1 C43 C44 136.3(5) . . . . ?
C31 B1 C43 C44 -103.8(6) . . . . ?
C48 C43 C44 C45 0.4(8) . . . . ?
B1 C43 C44 C45 179.0(5) . . . . ?
C43 C44 C45 C46 0.0(10) . . . . ?
C44 C45 C46 C47 0.5(10) . . . . ?
C45 C46 C47 C48 -1.4(9) . . . . ?
C46 C47 C48 C43 1.9(9) . . . . ?
C44 C43 C48 C47 -1.4(8) . . . . ?
B1 C43 C48 C47 180.0(5) . . . . ?
C43 B1 C49 C50 -17.6(7) . . . . ?
C37 B1 C49 C50 102.7(6) . . . . ?
C31 B1 C49 C50 -137.5(5) . . . . ?
C43 B1 C49 C54 166.3(5) . . . . ?
C37 B1 C49 C54 -73.4(7) . . . . ?
C31 B1 C49 C54 46.4(7) . . . . ?
C54 C49 C50 C51 -0.3(8) . . . . ?
B1 C49 C50 C51 -176.7(5) . . . . ?
C49 C50 C51 C52 0.6(10) . . . . ?
C50 C51 C52 C53 -0.5(10) . . . . ?
C51 C52 C53 C54 0.1(10) . . . . ?
C52 C53 C54 C49 0.2(10) . . . . ?
C50 C49 C54 C53 -0.1(9) . . . . ?
B1 C49 C54 C53 176.4(6) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_5-tBu
_database_code_depnum_ccdc_archive 'CCDC 2277423'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 Mn N4 O2, C24 H20 B [+ solvent]'
_chemical_formula_sum            'C54 H64 B Mn N4 O2 [+ solvent]'
_chemical_formula_weight         866.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.808(4)
_cell_length_b                   19.266(4)
_cell_length_c                   22.892(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.491(4)
_cell_angle_gamma                90
_cell_volume                     10315(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23911
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.032
_cell_measurement_theta_min      2.034
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31519
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      297.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6446
_reflns_number_total             9102
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.1174
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1675P)²+88.7302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3259
_refine_ls_wR_factor_ref         0.3479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C34, C33, C32, C31, C36, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C12(H12A,
 H12B), C14(H14A,H14B), C13(H13A,H13B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C54(H54), C42(H42), C10(H10), C7(H7), C11(H11), C20(H20), C6(H6),
 C23(H23), C24(H24), C38(H38), C40(H40), C39(H39), C50(H50), C47(H47), C45(H45),
  C41(H41), C53(H53), C51(H51), C52(H52), C32(H32), C31(H31), C36(H36),
 C35(H35), C33(H33), C43(H43), C48(H48), C44(H44)
3.d Fitted hexagon refined as free rotating group:
 C32(C31,C36,C35,C34,C33)
3.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C28(H28A,H28B,H28C),
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.21249(4) 0.33623(5) 0.75057(4) 0.0399(3) Uani 1 1 d . . . . .
O1 O 0.23907(18) 0.3152(2) 0.83499(19) 0.0440(10) Uani 1 1 d . . . . .
O2 O 0.18860(18) 0.3573(2) 0.6659(2) 0.0475(11) Uani 1 1 d . . . . .
N4 N 0.2654(2) 0.4249(3) 0.7641(2) 0.0439(12) Uani 1 1 d . . . . .
N3 N 0.2553(2) 0.2473(3) 0.7373(2) 0.0449(12) Uani 1 1 d . . . . .
N2 N 0.1364(2) 0.2666(3) 0.7305(3) 0.0484(13) Uani 1 1 d . . . . .
H2 H 0.141859 0.238489 0.767739 0.058 Uiso 1 1 calc R U . . .
C49 C 0.5263(3) 0.0554(3) 0.7068(3) 0.0428(14) Uani 1 1 d . . . . .
N1 N 0.1499(2) 0.4092(3) 0.7673(3) 0.0518(14) Uani 1 1 d . . . . .
H1 H 0.134779 0.437983 0.730097 0.062 Uiso 1 1 calc R U . . .
C37 C 0.5535(3) 0.6187(3) 0.7924(3) 0.0422(14) Uani 1 1 d . . . . .
C8 C 0.2930(3) 0.2974(3) 0.8656(3) 0.0401(13) Uani 1 1 d . . . . .
C25 C 0.2979(3) 0.4092(4) 0.5678(3) 0.0488(16) Uani 1 1 d . . . . .
C26 C 0.3093(3) 0.4313(4) 0.6279(3) 0.0483(15) Uani 1 1 d . . . . .
H26 H 0.341581 0.458322 0.646005 0.058 Uiso 1 1 calc R U . . .
C22 C 0.2247(3) 0.3745(3) 0.6360(3) 0.0428(14) Uani 1 1 d . . . . .
C21 C 0.2740(3) 0.4147(3) 0.6631(3) 0.0447(14) Uani 1 1 d . . . . .
C5 C 0.4093(3) 0.2642(4) 0.9341(3) 0.0485(15) Uani 1 1 d . . . . .
C54 C 0.5760(3) 0.0713(4) 0.6953(3) 0.0573(18) Uani 1 1 d . . . . .
H54 H 0.597900 0.108266 0.716700 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1022(3) 0.3672(4) 0.7725(4) 0.063(2) Uani 1 1 d . . . . .
H16A H 0.069272 0.396748 0.767623 0.076 Uiso 1 1 calc R U . . .
H16B H 0.113012 0.345881 0.813165 0.076 Uiso 1 1 calc R U . . .
C42 C 0.6104(3) 0.5995(4) 0.8044(3) 0.0556(17) Uani 1 1 d . . . . .
H42 H 0.618101 0.560924 0.784014 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3838(3) 0.2416(3) 0.8739(3) 0.0473(15) Uani 1 1 d . . . . .
H10 H 0.405160 0.215174 0.855555 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3184(3) 0.3166(4) 0.9277(3) 0.0519(16) Uani 1 1 d . . . . .
H7 H 0.296706 0.340128 0.947668 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3024(3) 0.2269(4) 0.7782(3) 0.0522(16) Uani 1 1 d . . . . .
H11 H 0.322067 0.190460 0.767823 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2869(3) 0.4450(3) 0.7238(3) 0.0475(15) Uani 1 1 d . . . . .
H20 H 0.312670 0.481699 0.734109 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3266(3) 0.2573(3) 0.8393(3) 0.0451(14) Uani 1 1 d . . . . .
C46 C 0.4479(3) 0.1521(4) 0.7056(3) 0.0508(16) Uani 1 1 d . . . . .
C6 C 0.3747(3) 0.3015(4) 0.9599(3) 0.0553(17) Uani 1 1 d . . . . .
H6 H 0.390273 0.316797 1.000672 0.066 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.1040(5) 0.750000 0.039(2) Uani 1 2 d S T P . .
C15 C 0.0870(3) 0.3121(4) 0.7235(4) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.055289 0.284716 0.726747 0.077 Uiso 1 1 calc R U . . .
H15B H 0.075084 0.333586 0.682847 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2125(3) 0.3545(4) 0.5746(3) 0.0580(18) Uani 1 1 d . . . . .
H23 H 0.178987 0.330165 0.554764 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1725(3) 0.4570(4) 0.8210(4) 0.0594(18) Uani 1 1 d . . . . .
H17A H 0.186854 0.429707 0.858623 0.071 Uiso 1 1 calc R U . . .
H17B H 0.141264 0.485357 0.824282 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2741(3) 0.4678(4) 0.8193(3) 0.0516(16) Uani 1 1 d . . . . .
H19A H 0.303688 0.501812 0.822336 0.062 Uiso 1 1 calc R U . . .
H19B H 0.286678 0.438731 0.855965 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2300(3) 0.2037(4) 0.6819(3) 0.0525(17) Uani 1 1 d . . . . .
H12A H 0.257348 0.168661 0.679689 0.063 Uiso 1 1 calc R U . . .
H12B H 0.220848 0.232153 0.644944 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2499(3) 0.3707(5) 0.5421(3) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.241557 0.354515 0.501813 0.073 Uiso 1 1 calc R U . . .
C38 C 0.5467(3) 0.6797(4) 0.8232(3) 0.0548(17) Uani 1 1 d . . . . .
H38 H 0.509783 0.696100 0.816200 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3388(3) 0.4262(5) 0.5322(3) 0.064(2) Uani 1 1 d . . . . .
B2 B 0.500000 0.5689(6) 0.750000 0.047(2) Uani 1 2 d S T P . .
C40 C 0.6466(4) 0.6940(5) 0.8750(4) 0.073(2) Uani 1 1 d . . . . .
H40 H 0.676703 0.718385 0.902615 0.087 Uiso 1 1 calc R U . . .
C14 C 0.1264(3) 0.2178(4) 0.6782(3) 0.0549(17) Uani 1 1 d . . . . .
H14A H 0.118752 0.244192 0.640238 0.066 Uiso 1 1 calc R U . . .
H14B H 0.092684 0.190352 0.674625 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5912(4) 0.7160(4) 0.8626(4) 0.066(2) Uani 1 1 d . . . . .
H39 H 0.584048 0.756109 0.881431 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1764(3) 0.1690(4) 0.6848(3) 0.0572(18) Uani 1 1 d . . . . .
H13A H 0.185497 0.144810 0.724119 0.069 Uiso 1 1 calc R U . . .
H13B H 0.164450 0.134391 0.652220 0.069 Uiso 1 1 calc R U . . .
C50 C 0.4970(3) -0.0015(4) 0.6738(4) 0.0589(18) Uani 1 1 d . . . . .
H50 H 0.463248 -0.014753 0.679973 0.071 Uiso 1 1 calc R U . . .
C47 C 0.4134(3) 0.1316(5) 0.6475(4) 0.072(2) Uani 1 1 d . . . . .
H47 H 0.420504 0.089790 0.631064 0.086 Uiso 1 1 calc R U . . .
C45 C 0.4326(4) 0.2162(4) 0.7261(4) 0.072(2) Uani 1 1 d . . . . .
H45 H 0.454136 0.232879 0.764993 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2198(3) 0.5044(4) 0.8165(4) 0.0606(19) Uani 1 1 d . . . . .
H18A H 0.205834 0.529975 0.777908 0.073 Uiso 1 1 calc R U . . .
H18B H 0.228486 0.537811 0.850091 0.073 Uiso 1 1 calc R U . . .
C41 C 0.6569(3) 0.6357(5) 0.8461(4) 0.068(2) Uani 1 1 d . . . . .
H41 H 0.694134 0.620193 0.853832 0.082 Uiso 1 1 calc R U . . .
C53 C 0.5954(4) 0.0344(5) 0.6527(4) 0.073(2) Uani 1 1 d . . . . .
H53 H 0.628849 0.047594 0.645741 0.087 Uiso 1 1 calc R U . . .
C4 C 0.4725(3) 0.2475(5) 0.9695(4) 0.069(2) Uani 1 1 d . . . . .
C51 C 0.5146(4) -0.0393(5) 0.6326(4) 0.077(2) Uani 1 1 d . . . . .
H51 H 0.492919 -0.076971 0.612331 0.093 Uiso 1 1 calc R U . . .
C52 C 0.5633(4) -0.0223(5) 0.6212(4) 0.079(3) Uani 1 1 d . . . . .
H52 H 0.575085 -0.047779 0.593106 0.094 Uiso 1 1 calc R U . . .
C32 C 0.4541(3) 0.5099(4) 0.8921(3) 0.099(3) Uani 1 1 d G . . . .
H32 H 0.455165 0.527391 0.930334 0.119 Uiso 1 1 calc R U . . .
C31 C 0.4291(3) 0.4458(4) 0.8721(3) 0.111(4) Uani 1 1 d G . . . .
H31 H 0.413309 0.420399 0.896926 0.134 Uiso 1 1 calc R U . . .
C36 C 0.4275(3) 0.4198(3) 0.8149(4) 0.108(4) Uani 1 1 d G . . . .
H36 H 0.410768 0.376878 0.801549 0.130 Uiso 1 1 calc R U . . .
C35 C 0.4511(3) 0.4578(3) 0.7778(3) 0.084(3) Uani 1 1 d G . . . .
H35 H 0.450082 0.440350 0.739581 0.100 Uiso 1 1 calc R U . . .
C34 C 0.4762(2) 0.5219(2) 0.7978(2) 0.0568(18) Uani 1 1 d G . . . .
C33 C 0.4777(2) 0.5480(2) 0.8550(2) 0.073(2) Uani 1 1 d G . . . .
H33 H 0.494480 0.590864 0.868364 0.088 Uiso 1 1 calc R U . . .
C43 C 0.3537(5) 0.2332(8) 0.6337(8) 0.118(5) Uani 1 1 d . . . . .
H43 H 0.322437 0.259192 0.610117 0.141 Uiso 1 1 calc R U . . .
C48 C 0.3674(4) 0.1737(8) 0.6128(6) 0.115(5) Uani 1 1 d . . . . .
H48 H 0.345526 0.159161 0.573287 0.138 Uiso 1 1 calc R U . . .
C44 C 0.3868(5) 0.2544(6) 0.6901(7) 0.108(4) Uani 1 1 d . . . . .
H44 H 0.378420 0.296290 0.705271 0.130 Uiso 1 1 calc R U . . .
C30 C 0.4000(4) 0.4267(8) 0.5744(5) 0.121(5) Uani 1 1 d . . . . .
H30A H 0.403894 0.457531 0.608514 0.182 Uiso 1 1 calc R U . . .
H30B H 0.424085 0.442248 0.551794 0.182 Uiso 1 1 calc R U . . .
H30C H 0.411005 0.380678 0.589795 0.182 Uiso 1 1 calc R U . . .
C2 C 0.5062(4) 0.2429(9) 0.9267(5) 0.126(5) Uani 1 1 d . . . . .
H2A H 0.498195 0.282601 0.899856 0.189 Uiso 1 1 calc R U . . .
H2B H 0.495887 0.201379 0.902378 0.189 Uiso 1 1 calc R U . . .
H2C H 0.546225 0.241769 0.950406 0.189 Uiso 1 1 calc R U . . .
C3 C 0.4991(5) 0.3089(8) 1.0138(5) 0.123(5) Uani 1 1 d . . . . .
H3A H 0.538648 0.299186 1.036016 0.185 Uiso 1 1 calc R U . . .
H3B H 0.478967 0.314728 1.042743 0.185 Uiso 1 1 calc R U . . .
H3C H 0.496231 0.350700 0.990147 0.185 Uiso 1 1 calc R U . . .
C28 C 0.3348(6) 0.3740(10) 0.4832(6) 0.154(7) Uani 1 1 d . . . . .
H28A H 0.347967 0.329865 0.502049 0.231 Uiso 1 1 calc R U . . .
H28B H 0.358001 0.388413 0.459239 0.231 Uiso 1 1 calc R U . . .
H28C H 0.295703 0.369888 0.456614 0.231 Uiso 1 1 calc R U . . .
C1 C 0.4752(6) 0.1823(8) 1.0069(8) 0.167(8) Uani 1 1 d . . . . .
H1A H 0.462812 0.143421 0.979391 0.250 Uiso 1 1 calc R U . . .
H1B H 0.450806 0.187140 1.031488 0.250 Uiso 1 1 calc R U . . .
H1C H 0.513870 0.174721 1.033560 0.250 Uiso 1 1 calc R U . . .
C29 C 0.3243(9) 0.4973(9) 0.5041(9) 0.187(9) Uani 1 1 d . . . . .
H29A H 0.283532 0.502402 0.487230 0.280 Uiso 1 1 calc R U . . .
H29B H 0.340467 0.503028 0.471673 0.280 Uiso 1 1 calc R U . . .
H29C H 0.339732 0.531898 0.535427 0.280 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 O1 1.867(4) . ?
Mn1 O2 1.872(4) . ?
Mn1 N4 2.113(5) . ?
Mn1 N3 2.092(5) . ?
Mn1 N2 2.235(5) . ?
Mn1 N1 2.220(6) . ?
O1 C8 1.330(7) . ?
O2 C22 1.339(7) . ?
N4 C20 1.271(8) . ?
N4 C19 1.464(8) . ?
N3 C11 1.291(9) . ?
N3 C12 1.475(8) . ?
N2 H2 0.9800 . ?
N2 C15 1.473(9) . ?
N2 C14 1.476(8) . ?
C49 C54 1.378(9) . ?
C49 B1 1.645(8) . ?
C49 C50 1.391(10) . ?
N1 H1 0.9800 . ?
N1 C16 1.471(9) . ?
N1 C17 1.489(9) . ?
C37 C42 1.396(9) . ?
C37 C38 1.409(9) . ?
C37 B2 1.663(9) . ?
C8 C7 1.400(9) . ?
C8 C9 1.411(9) . ?
C25 C26 1.376(9) . ?
C25 C24 1.359(10) . ?
C25 C27 1.534(9) . ?
C26 H26 0.9300 . ?
C26 C21 1.409(9) . ?
C22 C21 1.406(9) . ?
C22 C23 1.388(9) . ?
C21 C20 1.441(9) . ?
C5 C10 1.381(9) . ?
C5 C6 1.395(10) . ?
C5 C4 1.539(10) . ?
C54 H54 0.9300 . ?
C54 C53 1.415(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.499(11) . ?
C42 H42 0.9300 . ?
C42 C41 1.412(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.408(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(10) . ?
C11 H11 0.9300 . ?
C11 C9 1.450(9) . ?
C20 H20 0.9300 . ?
C46 B1 1.640(9) . ?
C46 C47 1.378(11) . ?
C46 C45 1.417(11) . ?
C6 H6 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C24 1.405(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.517(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.502(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(10) . ?
C24 H24 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.364(11) . ?
C27 C30 1.503(12) . ?
C27 C28 1.486(14) . ?
C27 C29 1.505(17) . ?
B2 C34 1.673(7) . ?
B2 C34 1.673(9) 2_656 ?
C40 H40 0.9300 . ?
C40 C39 1.373(12) . ?
C40 C41 1.370(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.523(10) . ?
C39 H39 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C51 1.372(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.409(14) . ?
C45 H45 0.9300 . ?
C45 C44 1.373(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C41 H41 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.403(13) . ?
C4 C2 1.486(13) . ?
C4 C3 1.555(14) . ?
C4 C1 1.510(15) . ?
C51 H51 0.9300 . ?
C51 C52 1.359(13) . ?
C52 H52 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C31 H31 0.9300 . ?
C31 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C43 H43 0.9300 . ?
C43 C48 1.33(2) . ?
C43 C44 1.340(19) . ?
C48 H48 0.9300 . ?
C44 H44 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
O1 Mn1 O2 177.91(19) . . ?
O1 Mn1 N4 92.1(2) . . ?
O1 Mn1 N3 87.2(2) . . ?
O1 Mn1 N2 93.7(2) . . ?
O1 Mn1 N1 89.1(2) . . ?
O2 Mn1 N4 86.7(2) . . ?
O2 Mn1 N3 91.6(2) . . ?
O2 Mn1 N2 87.9(2) . . ?
O2 Mn1 N1 92.4(2) . . ?
N4 Mn1 N2 163.0(2) . . ?
N4 Mn1 N1 84.2(2) . . ?
N3 Mn1 N4 111.3(2) . . ?
N3 Mn1 N2 85.0(2) . . ?
N3 Mn1 N1 164.2(2) . . ?
N1 Mn1 N2 79.9(2) . . ?
C8 O1 Mn1 123.1(4) . . ?
C22 O2 Mn1 123.3(4) . . ?
C20 N4 Mn1 122.0(4) . . ?
C20 N4 C19 118.6(5) . . ?
C19 N4 Mn1 119.2(4) . . ?
C11 N3 Mn1 121.6(4) . . ?
C11 N3 C12 118.3(6) . . ?
C12 N3 Mn1 120.0(4) . . ?
Mn1 N2 H2 106.9 . . ?
C15 N2 Mn1 106.3(4) . . ?
C15 N2 H2 106.9 . . ?
C15 N2 C14 112.5(6) . . ?
C14 N2 Mn1 116.8(4) . . ?
C14 N2 H2 106.9 . . ?
C54 C49 B1 123.2(6) . . ?
C54 C49 C50 114.2(6) . . ?
C50 C49 B1 122.3(6) . . ?
Mn1 N1 H1 107.2 . . ?
C16 N1 Mn1 107.1(4) . . ?
C16 N1 H1 107.2 . . ?
C16 N1 C17 111.3(6) . . ?
C17 N1 Mn1 116.3(4) . . ?
C17 N1 H1 107.2 . . ?
C42 C37 C38 113.9(6) . . ?
C42 C37 B2 121.3(6) . . ?
C38 C37 B2 124.6(6) . . ?
O1 C8 C7 119.9(5) . . ?
O1 C8 C9 123.4(5) . . ?
C7 C8 C9 116.6(6) . . ?
C26 C25 C27 120.9(6) . . ?
C24 C25 C26 117.3(6) . . ?
C24 C25 C27 121.8(6) . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C21 122.8(6) . . ?
C21 C26 H26 118.6 . . ?
O2 C22 C21 122.8(6) . . ?
O2 C22 C23 119.5(6) . . ?
C23 C22 C21 117.7(6) . . ?
C26 C21 C20 118.7(6) . . ?
C22 C21 C26 119.1(6) . . ?
C22 C21 C20 122.0(6) . . ?
C10 C5 C6 116.3(6) . . ?
C10 C5 C4 120.4(6) . . ?
C6 C5 C4 123.2(6) . . ?
C49 C54 H54 118.2 . . ?
C49 C54 C53 123.6(8) . . ?
C53 C54 H54 118.2 . . ?
N1 C16 H16A 109.7 . . ?
N1 C16 H16B 109.7 . . ?
N1 C16 C15 109.7(6) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C37 C42 H42 118.4 . . ?
C37 C42 C41 123.1(7) . . ?
C41 C42 H42 118.4 . . ?
C5 C10 H10 118.9 . . ?
C5 C10 C9 122.2(6) . . ?
C9 C10 H10 118.9 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
N3 C11 H11 117.9 . . ?
N3 C11 C9 124.1(6) . . ?
C9 C11 H11 117.9 . . ?
N4 C20 C21 124.5(6) . . ?
N4 C20 H20 117.8 . . ?
C21 C20 H20 117.8 . . ?
C8 C9 C11 121.3(6) . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 C11 118.1(6) . . ?
C47 C46 B1 122.9(7) . . ?
C47 C46 C45 114.9(7) . . ?
C45 C46 B1 122.0(7) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.8(6) . . ?
C7 C6 H6 118.6 . . ?
C49 B1 C49 110.7(7) 2_656 . ?
C46 B1 C49 107.8(3) . 2_656 ?
C46 B1 C49 109.7(3) . . ?
C46 B1 C49 109.7(3) 2_656 2_656 ?
C46 B1 C49 107.8(3) 2_656 . ?
C46 B1 C46 111.1(8) . 2_656 ?
N2 C15 C16 110.4(6) . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(6) . . ?
C24 C23 H23 119.5 . . ?
N1 C17 H17A 108.8 . . ?
N1 C17 H17B 108.8 . . ?
N1 C17 C18 113.7(6) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 C18 110.9(6) . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
N3 C12 H12A 109.7 . . ?
N3 C12 H12B 109.7 . . ?
N3 C12 C13 110.1(5) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C25 C24 C23 122.1(7) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C37 C38 H38 118.2 . . ?
C39 C38 C37 123.5(7) . . ?
C39 C38 H38 118.2 . . ?
C30 C27 C25 111.4(6) . . ?
C30 C27 C29 108.3(12) . . ?
C28 C27 C25 111.5(8) . . ?
C28 C27 C30 106.8(9) . . ?
C28 C27 C29 110.3(11) . . ?
C29 C27 C25 108.5(8) . . ?
C37 B2 C37 109.5(7) 2_656 . ?
C37 B2 C34 107.9(3) 2_656 . ?
C37 B2 C34 108.5(5) 2_656 2_656 ?
C37 B2 C34 108.5(3) . . ?
C37 B2 C34 107.9(5) . 2_656 ?
C34 B2 C34 114.5(8) 2_656 . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C41 C40 C39 119.3(8) . . ?
N2 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
N2 C14 C13 113.7(6) . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C38 C39 C40 120.8(8) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C12 C13 C14 114.9(6) . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C49 C50 H50 117.9 . . ?
C51 C50 C49 124.3(8) . . ?
C51 C50 H50 117.9 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(11) . . ?
C48 C47 H47 119.9 . . ?
C46 C45 H45 119.1 . . ?
C44 C45 C46 121.8(10) . . ?
C44 C45 H45 119.1 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 C17 114.7(6) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.3(8) . . ?
C40 C41 H41 120.3 . . ?
C54 C53 H53 120.7 . . ?
C52 C53 C54 118.7(8) . . ?
C52 C53 H53 120.7 . . ?
C5 C4 C3 108.7(8) . . ?
C2 C4 C5 111.3(7) . . ?
C2 C4 C3 105.4(9) . . ?
C2 C4 C1 113.2(11) . . ?
C1 C4 C5 108.5(8) . . ?
C1 C4 C3 109.5(10) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(8) . . ?
C52 C51 H51 119.6 . . ?
C53 C52 H52 120.7 . . ?
C51 C52 C53 118.5(8) . . ?
C51 C52 H52 120.7 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C36 C31 C32 120.0 . . ?
C36 C31 H31 120.0 . . ?
C31 C36 H36 120.0 . . ?
C31 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 B2 118.8(4) . . ?
C35 C34 C33 120.0 . . ?
C33 C34 B2 121.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C48 C43 H43 121.3 . . ?
C48 C43 C44 117.4(10) . . ?
C44 C43 H43 121.3 . . ?
C47 C48 H48 118.3 . . ?
C43 C48 C47 123.4(12) . . ?
C43 C48 H48 118.3 . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.2(12) . . ?
C43 C44 H44 118.9 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C8 C7 146.6(5) . . . . ?
Mn1 O1 C8 C9 -35.7(8) . . . . ?
Mn1 O2 C22 C21 -36.7(8) . . . . ?
Mn1 O2 C22 C23 146.1(5) . . . . ?
Mn1 N4 C20 C21 5.9(10) . . . . ?
Mn1 N4 C19 C18 -68.0(7) . . . . ?
Mn1 N3 C11 C9 7.7(10) . . . . ?
Mn1 N3 C12 C13 -67.4(7) . . . . ?
Mn1 N2 C15 C16 -42.7(7) . . . . ?
Mn1 N2 C14 C13 57.9(7) . . . . ?
Mn1 N1 C16 C15 -42.7(7) . . . . ?
Mn1 N1 C17 C18 60.0(7) . . . . ?
O1 C8 C7 C6 -177.4(6) . . . . ?
O1 C8 C9 C10 178.7(6) . . . . ?
O1 C8 C9 C11 -6.0(10) . . . . ?
O2 C22 C21 C26 -179.0(6) . . . . ?
O2 C22 C21 C20 -4.9(10) . . . . ?
O2 C22 C23 C24 -178.9(7) . . . . ?
N4 Mn1 O1 C8 -64.9(5) . . . . ?
N4 Mn1 O2 C22 45.8(5) . . . . ?
N4 C19 C18 C17 67.5(8) . . . . ?
N3 Mn1 O1 C8 46.4(5) . . . . ?
N3 Mn1 O2 C22 -65.5(5) . . . . ?
N3 C11 C9 C8 18.9(11) . . . . ?
N3 C11 C9 C10 -165.7(7) . . . . ?
N3 C12 C13 C14 68.5(8) . . . . ?
N2 Mn1 O1 C8 131.2(5) . . . . ?
N2 Mn1 O2 C22 -150.4(5) . . . . ?
N2 C14 C13 C12 -66.7(8) . . . . ?
C49 C54 C53 C52 -1.3(13) . . . . ?
C49 C50 C51 C52 -0.4(14) . . . . ?
N1 Mn1 O1 C8 -149.0(5) . . . . ?
N1 Mn1 O2 C22 129.8(5) . . . . ?
N1 C16 C15 N2 59.7(8) . . . . ?
N1 C17 C18 C19 -65.9(9) . . . . ?
C37 C42 C41 C40 -2.2(12) . . . . ?
C37 C38 C39 C40 -0.4(12) . . . . ?
C37 B2 C34 C35 -152.1(4) . . . . ?
C37 B2 C34 C35 89.3(6) 2_656 . . . ?
C37 B2 C34 C33 32.2(6) . . . . ?
C37 B2 C34 C33 -86.4(5) 2_656 . . . ?
C8 C7 C6 C5 -2.5(11) . . . . ?
C25 C26 C21 C22 -0.7(11) . . . . ?
C25 C26 C21 C20 -175.0(7) . . . . ?
C26 C25 C24 C23 1.0(12) . . . . ?
C26 C25 C27 C30 34.6(12) . . . . ?
C26 C25 C27 C28 153.7(10) . . . . ?
C26 C25 C27 C29 -84.6(12) . . . . ?
C26 C21 C20 N4 -166.6(7) . . . . ?
C22 C21 C20 N4 19.3(11) . . . . ?
C22 C23 C24 C25 -3.4(12) . . . . ?
C21 C22 C23 C24 3.6(11) . . . . ?
C5 C10 C9 C8 0.1(10) . . . . ?
C5 C10 C9 C11 -175.4(6) . . . . ?
C54 C49 B1 C49 -140.8(7) . . . 2_656 ?
C54 C49 B1 C46 100.3(7) . . . . ?
C54 C49 B1 C46 -20.8(8) . . . 2_656 ?
C54 C49 C50 C51 -0.4(11) . . . . ?
C54 C53 C52 C51 0.4(13) . . . . ?
C16 N1 C17 C18 -177.0(6) . . . . ?
C42 C37 C38 C39 -1.8(10) . . . . ?
C42 C37 B2 C37 -144.1(6) . . . 2_656 ?
C42 C37 B2 C34 -26.2(9) . . . 2_656 ?
C42 C37 B2 C34 98.3(6) . . . . ?
C10 C5 C6 C7 -1.1(11) . . . . ?
C10 C5 C4 C2 30.9(12) . . . . ?
C10 C5 C4 C3 146.6(8) . . . . ?
C10 C5 C4 C1 -94.4(11) . . . . ?
C7 C8 C9 C10 -3.5(9) . . . . ?
C7 C8 C9 C11 171.8(6) . . . . ?
C11 N3 C12 C13 109.0(7) . . . . ?
C20 N4 C19 C18 107.2(7) . . . . ?
C9 C8 C7 C6 4.7(10) . . . . ?
C46 C47 C48 C43 -1.7(17) . . . . ?
C46 C45 C44 C43 0.4(16) . . . . ?
C6 C5 C10 C9 2.3(10) . . . . ?
C6 C5 C4 C2 -149.6(10) . . . . ?
C6 C5 C4 C3 -33.9(11) . . . . ?
C6 C5 C4 C1 85.1(12) . . . . ?
B1 C49 C54 C53 -172.5(7) . . . . ?
B1 C49 C50 C51 173.4(7) . . . . ?
B1 C46 C47 C48 176.7(7) . . . . ?
B1 C46 C45 C44 -176.1(8) . . . . ?
C15 N2 C14 C13 -178.8(6) . . . . ?
C23 C22 C21 C26 -1.7(10) . . . . ?
C23 C22 C21 C20 172.4(7) . . . . ?
C17 N1 C16 C15 -170.9(6) . . . . ?
C19 N4 C20 C21 -169.1(6) . . . . ?
C12 N3 C11 C9 -168.6(6) . . . . ?
C24 C25 C26 C21 1.1(11) . . . . ?
C24 C25 C27 C30 -144.0(10) . . . . ?
C24 C25 C27 C28 -24.9(13) . . . . ?
C24 C25 C27 C29 96.8(13) . . . . ?
C38 C37 C42 C41 3.1(10) . . . . ?
C38 C37 B2 C37 41.1(5) . . . 2_656 ?
C38 C37 B2 C34 159.0(7) . . . 2_656 ?
C38 C37 B2 C34 -76.4(8) . . . . ?
C27 C25 C26 C21 -177.6(7) . . . . ?
C27 C25 C24 C23 179.6(7) . . . . ?
B2 C37 C42 C41 -172.2(6) . . . . ?
B2 C37 C38 C39 173.3(6) . . . . ?
B2 C34 C33 C32 175.6(4) . . . . ?
C14 N2 C15 C16 -171.7(6) . . . . ?
C39 C40 C41 C42 -0.2(12) . . . . ?
C50 C49 C54 C53 1.3(11) . . . . ?
C50 C49 B1 C49 45.9(5) . . . 2_656 ?
C50 C49 B1 C46 165.9(6) . . . 2_656 ?
C50 C49 B1 C46 -73.0(8) . . . . ?
C50 C51 C52 C53 0.4(14) . . . . ?
C47 C46 B1 C49 -90.6(7) . . . 2_656 ?
C47 C46 B1 C49 30.1(8) . . . . ?
C47 C46 B1 C46 149.2(7) . . . 2_656 ?
C47 C46 C45 C44 -0.2(12) . . . . ?
C45 C46 B1 C49 85.1(8) . . . 2_656 ?
C45 C46 B1 C49 -154.3(6) . . . . ?
C45 C46 B1 C46 -35.2(5) . . . 2_656 ?
C45 C46 C47 C48 0.8(12) . . . . ?
C41 C40 C39 C38 1.4(12) . . . . ?
C4 C5 C10 C9 -178.2(7) . . . . ?
C4 C5 C6 C7 179.4(7) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 B2 -175.7(4) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 B2 C34 C35 -31.6(5) 2_656 . . . ?
C34 B2 C34 C33 152.7(7) 2_656 . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C48 C43 C44 C45 -1.2(18) . . . . ?
C44 C43 C48 C47 1.9(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.170 0.330 0.000 699.6 135.4 ?
2 -0.262 0.238 0.500 699.6 135.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_naphth-295K_0m
_database_code_depnum_ccdc_archive 'CCDC 2277424'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 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         'C30 H32 Mn N4 O2, C24 H20 B, C H4 O'
_chemical_formula_sum            'C55 H56 B Mn N4 O3'
_chemical_formula_weight         886.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   8.672(6)
_cell_length_b                   15.232(10)
_cell_length_c                   19.247(12)
_cell_angle_alpha                71.870(16)
_cell_angle_beta                 80.247(16)
_cell_angle_gamma                79.254(16)
_cell_volume                     2357(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8572
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      25.027

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15521
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8333
_reflns_number_gt                5542
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0480P)²+0.7023P] 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_number_reflns         8333
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
O1 O 0.5777(2) 0.26104(12) 0.77893(10) 0.0437(5) Uani 1 1 d . . . . .
C1 C 0.4781(3) 0.33843(19) 0.75459(16) 0.0404(7) Uani 1 1 d . . . . .
C2 C 0.3894(3) 0.3805(2) 0.80901(18) 0.0529(8) Uani 1 1 d . . . . .
H1 H 0.4034 0.3535 0.8584 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2844(4) 0.4601(2) 0.78836(19) 0.0585(9) Uani 1 1 d . . . . .
H2 H 0.2271 0.4860 0.8244 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2602(3) 0.50452(19) 0.71358(19) 0.0490(8) Uani 1 1 d . . . . .
C5 C 0.1527(4) 0.5888(2) 0.6918(2) 0.0668(10) Uani 1 1 d . . . . .
H3 H 0.0958 0.6157 0.7274 0.080 Uiso 1 1 calc R U . . .
C6 C 0.1324(4) 0.6306(2) 0.6192(3) 0.0744(11) Uani 1 1 d . . . . .
H4 H 0.0596 0.6843 0.6062 0.089 Uiso 1 1 calc R U . . .
C7 C 0.2202(4) 0.5930(2) 0.5643(2) 0.0687(10) Uani 1 1 d . . . . .
H5 H 0.2072 0.6227 0.5151 0.082 Uiso 1 1 calc R U . . .
C8 C 0.3262(4) 0.5118(2) 0.58335(19) 0.0568(9) Uani 1 1 d . . . . .
H6 H 0.3856 0.4883 0.5464 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3458(3) 0.46398(18) 0.65768(17) 0.0431(7) Uani 1 1 d . . . . .
C10 C 0.4542(3) 0.37686(18) 0.67985(16) 0.0385(7) Uani 1 1 d . . . . .
C11 C 0.5158(3) 0.32285(19) 0.62832(16) 0.0430(7) Uani 1 1 d . . . . .
H7 H 0.4695 0.3397 0.5850 0.052 Uiso 1 1 calc R U . . .
N1 N 0.6307(2) 0.25262(14) 0.63748(12) 0.0384(6) Uani 1 1 d . . . . .
C12 C 0.6478(3) 0.19099(19) 0.58871(15) 0.0429(7) Uani 1 1 d . . . . .
H8 H 0.7585 0.1769 0.5711 0.052 Uiso 1 1 calc R U . . .
H9 H 0.5912 0.2229 0.5464 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5808(4) 0.0995(2) 0.63194(17) 0.0529(8) Uani 1 1 d . . . . .
H10 H 0.4711 0.1152 0.6502 0.063 Uiso 1 1 calc R U . . .
H11 H 0.5829 0.0635 0.5980 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6673(4) 0.0378(2) 0.69677(17) 0.0520(8) Uani 1 1 d . . . . .
H12 H 0.6188 -0.0186 0.7185 0.062 Uiso 1 1 calc R U . . .
H13 H 0.7761 0.0196 0.6786 0.062 Uiso 1 1 calc R U . . .
N2 N 0.6660(3) 0.08397(16) 0.75567(14) 0.0435(6) Uani 1 1 d . . . . .
H14 H 0.565(4) 0.096(2) 0.7752(16) 0.061(9) Uiso 1 1 d . . . . .
C15 C 0.7544(4) 0.0217(2) 0.81790(18) 0.0558(9) Uani 1 1 d . . . . .
H15 H 0.8574 -0.0043 0.7986 0.067 Uiso 1 1 calc R U . . .
H16 H 0.6966 -0.0295 0.8458 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7735(4) 0.0786(2) 0.86791(17) 0.0581(9) Uani 1 1 d . . . . .
H17 H 0.6708 0.0994 0.8911 0.070 Uiso 1 1 calc R U . . .
H18 H 0.8372 0.0403 0.9063 0.070 Uiso 1 1 calc R U . . .
N3 N 0.8524(3) 0.16143(17) 0.82258(14) 0.0478(7) Uani 1 1 d . . . . .
H19 H 0.949(3) 0.1442(18) 0.8106(15) 0.042(8) Uiso 1 1 d . . . . .
C17 C 0.8510(4) 0.2296(2) 0.86450(17) 0.0590(9) Uani 1 1 d . . . . .
H20 H 0.9046 0.1980 0.9078 0.071 Uiso 1 1 calc R U . . .
H21 H 0.7423 0.2505 0.8811 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9306(4) 0.3155(2) 0.81955(18) 0.0597(9) Uani 1 1 d . . . . .
H22 H 0.9281 0.3547 0.8510 0.072 Uiso 1 1 calc R U . . .
H23 H 1.0407 0.2945 0.8052 0.072 Uiso 1 1 calc R U . . .
C19 C 0.8555(4) 0.3748(2) 0.75015(17) 0.0495(8) Uani 1 1 d . . . . .
H24 H 0.7444 0.3946 0.7634 0.059 Uiso 1 1 calc R U . . .
H25 H 0.9065 0.4301 0.7278 0.059 Uiso 1 1 calc R U . . .
N4 N 0.8719(2) 0.32033(14) 0.69603(12) 0.0389(6) Uani 1 1 d . . . . .
C20 C 0.9844(3) 0.33715(18) 0.64084(16) 0.0421(7) Uani 1 1 d . . . . .
H26 H 1.0280 0.3917 0.6313 0.050 Uiso 1 1 calc R U . . .
C21 C 1.0470(3) 0.27781(18) 0.59316(15) 0.0370(7) Uani 1 1 d . . . . .
C22 C 1.1519(3) 0.31046(19) 0.52547(15) 0.0410(7) Uani 1 1 d . . . . .
C23 C 1.1726(4) 0.4056(2) 0.49313(17) 0.0527(8) Uani 1 1 d . . . . .
H27 H 1.1155 0.4502 0.5150 0.063 Uiso 1 1 calc R U . . .
C24 C 1.2757(4) 0.4337(2) 0.42980(18) 0.0647(10) Uani 1 1 d . . . . .
H28 H 1.2877 0.4964 0.4103 0.078 Uiso 1 1 calc R U . . .
C25 C 1.3619(4) 0.3689(3) 0.39477(19) 0.0716(11) Uani 1 1 d . . . . .
H29 H 1.4330 0.3881 0.3530 0.086 Uiso 1 1 calc R U . . .
C26 C 1.3408(4) 0.2767(3) 0.42249(18) 0.0629(10) Uani 1 1 d . . . . .
H30 H 1.3956 0.2342 0.3981 0.076 Uiso 1 1 calc R U . . .
C27 C 1.2368(3) 0.2449(2) 0.48783(16) 0.0457(7) Uani 1 1 d . . . . .
C28 C 1.2151(3) 0.1490(2) 0.51781(17) 0.0515(8) Uani 1 1 d . . . . .
H31 H 1.2717 0.1060 0.4943 0.062 Uiso 1 1 calc R U . . .
C29 C 1.1139(3) 0.11875(19) 0.57979(16) 0.0462(8) Uani 1 1 d . . . . .
H32 H 1.1015 0.0560 0.5974 0.055 Uiso 1 1 calc R U . . .
C30 C 1.0263(3) 0.18287(18) 0.61808(15) 0.0384(7) Uani 1 1 d . . . . .
O2 O 0.9304(2) 0.14709(12) 0.67840(10) 0.0421(5) Uani 1 1 d . . . . .
Mn1 Mn 0.75403(5) 0.21031(3) 0.72396(2) 0.03661(14) Uani 1 1 d . . . . .
B1 B 0.2740(4) -0.1716(2) 0.8171(2) 0.0457(9) Uani 1 1 d . . . . .
C31 C 0.1491(3) -0.2254(2) 0.88708(17) 0.0490(8) Uani 1 1 d . . . . .
C32 C 0.0203(4) -0.1760(3) 0.92071(19) 0.0676(10) Uani 1 1 d . . . . .
H33 H 0.0059 -0.1111 0.9038 0.081 Uiso 1 1 calc R U . . .
C33 C -0.0868(5) -0.2192(4) 0.9780(2) 0.0904(13) Uani 1 1 d . . . . .
H34 H -0.1708 -0.1829 0.9976 0.108 Uiso 1 1 calc R U . . .
C34 C -0.0701(6) -0.3138(5) 1.0056(2) 0.1076(18) Uani 1 1 d . . . . .
H35 H -0.1413 -0.3424 1.0442 0.129 Uiso 1 1 calc R U . . .
C35 C 0.0533(6) -0.3660(3) 0.9758(3) 0.1108(18) Uani 1 1 d . . . . .
H36 H 0.0672 -0.4307 0.9944 0.133 Uiso 1 1 calc R U . . .
C36 C 0.1596(4) -0.3220(2) 0.9168(2) 0.0841(13) Uani 1 1 d . . . . .
H37 H 0.2409 -0.3593 0.8967 0.101 Uiso 1 1 calc R U . . .
C37 C 0.4485(3) -0.2397(2) 0.81749(16) 0.0475(8) Uani 1 1 d . . . . .
C38 C 0.4682(4) -0.3187(2) 0.7920(2) 0.0703(11) Uani 1 1 d . . . . .
H38 H 0.3855 -0.3282 0.7712 0.084 Uiso 1 1 calc R U . . .
C39 C 0.6058(5) -0.3835(3) 0.7963(2) 0.0888(14) Uani 1 1 d . . . . .
H39 H 0.6117 -0.4359 0.7803 0.107 Uiso 1 1 calc R U . . .
C40 C 0.7328(5) -0.3702(4) 0.8242(2) 0.0924(15) Uani 1 1 d . . . . .
H40 H 0.8244 -0.4134 0.8274 0.111 Uiso 1 1 calc R U . . .
C41 C 0.7227(4) -0.2919(3) 0.8473(2) 0.0861(13) Uani 1 1 d . . . . .
H41 H 0.8090 -0.2813 0.8649 0.103 Uiso 1 1 calc R U . . .
C42 C 0.5820(4) -0.2280(3) 0.84426(19) 0.0656(10) Uani 1 1 d . . . . .
H42 H 0.5774 -0.1761 0.8606 0.079 Uiso 1 1 calc R U . . .
C43 C 0.2093(4) -0.15458(19) 0.73692(17) 0.0468(8) Uani 1 1 d . . . . .
C44 C 0.0541(4) -0.1601(2) 0.7276(2) 0.0598(9) Uani 1 1 d . . . . .
H43 H -0.0198 -0.1737 0.7691 0.072 Uiso 1 1 calc R U . . .
C45 C 0.0062(5) -0.1458(2) 0.6582(2) 0.0730(11) Uani 1 1 d . . . . .
H44 H -0.0975 -0.1507 0.6549 0.088 Uiso 1 1 calc R U . . .
C46 C 0.1112(6) -0.1245(2) 0.5946(2) 0.0774(12) Uani 1 1 d . . . . .
H45 H 0.0790 -0.1146 0.5488 0.093 Uiso 1 1 calc R U . . .
C47 C 0.2653(5) -0.1182(2) 0.6009(2) 0.0704(11) Uani 1 1 d . . . . .
H46 H 0.3381 -0.1047 0.5590 0.085 Uiso 1 1 calc R U . . .
C48 C 0.3118(4) -0.1321(2) 0.67019(18) 0.0587(9) Uani 1 1 d . . . . .
H47 H 0.4155 -0.1263 0.6726 0.070 Uiso 1 1 calc R U . . .
C49 C 0.2848(3) -0.0693(2) 0.82995(16) 0.0472(8) Uani 1 1 d . . . . .
C50 C 0.3211(4) -0.0632(2) 0.89768(19) 0.0667(10) Uani 1 1 d . . . . .
H48 H 0.3434 -0.1183 0.9348 0.080 Uiso 1 1 calc R U . . .
C51 C 0.3249(4) 0.0220(3) 0.9113(2) 0.0696(10) Uani 1 1 d . . . . .
H49 H 0.3490 0.0221 0.9566 0.083 Uiso 1 1 calc R U . . .
C52 C 0.2928(4) 0.1056(2) 0.8573(2) 0.0586(9) Uani 1 1 d . . . . .
H50 H 0.2949 0.1622 0.8657 0.070 Uiso 1 1 calc R U . . .
C53 C 0.2574(3) 0.1029(2) 0.79052(19) 0.0518(8) Uani 1 1 d . . . . .
H51 H 0.2358 0.1585 0.7538 0.062 Uiso 1 1 calc R U . . .
C54 C 0.2536(3) 0.01732(19) 0.77736(17) 0.0458(8) Uani 1 1 d . . . . .
H52 H 0.2294 0.0184 0.7318 0.055 Uiso 1 1 calc R U . . .
O3 O 0.4666(18) 0.6719(16) 0.0276(6) 0.61(2) Uani 1 1 d . . . . .
H53 H 0.3747 0.6765 0.0469 0.917 Uiso 1 1 calc R U . . .
C55 C 0.522(3) 0.5632(14) 0.0162(10) 0.47(3) Uani 1 1 d . . . . .
H54 H 0.6339 0.5452 0.0191 0.703 Uiso 1 1 calc R U . . .
H55 H 0.4995 0.5640 -0.0311 0.703 Uiso 1 1 calc R U . . .
H56 H 0.4655 0.5193 0.0542 0.703 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
O1 C1 1.330(3) . ?
O1 Mn1 1.8908(18) . ?
C1 C10 1.409(4) . ?
C1 C2 1.435(4) . ?
C2 C3 1.367(4) . ?
C2 H1 0.9300 . ?
C3 C4 1.420(4) . ?
C3 H2 0.9300 . ?
C4 C5 1.430(4) . ?
C4 C9 1.436(4) . ?
C5 C6 1.369(5) . ?
C5 H3 0.9300 . ?
C6 C7 1.402(5) . ?
C6 H4 0.9300 . ?
C7 C8 1.385(4) . ?
C7 H5 0.9300 . ?
C8 C9 1.412(4) . ?
C8 H6 0.9300 . ?
C9 C10 1.465(4) . ?
C10 C11 1.453(4) . ?
C11 N1 1.309(3) . ?
C11 H7 0.9300 . ?
N1 C12 1.495(3) . ?
N1 Mn1 2.002(3) . ?
C12 C13 1.545(4) . ?
C12 H8 0.9700 . ?
C12 H9 0.9700 . ?
C13 C14 1.525(4) . ?
C13 H10 0.9700 . ?
C13 H11 0.9700 . ?
C14 N2 1.507(4) . ?
C14 H12 0.9700 . ?
C14 H13 0.9700 . ?
N2 C15 1.502(4) . ?
N2 Mn1 2.078(3) . ?
N2 H14 0.90(3) . ?
C15 C16 1.528(5) . ?
C15 H15 0.9700 . ?
C15 H16 0.9700 . ?
C16 N3 1.501(4) . ?
C16 H17 0.9700 . ?
C16 H18 0.9700 . ?
N3 C17 1.498(4) . ?
N3 Mn1 2.078(3) . ?
N3 H19 0.85(3) . ?
C17 C18 1.538(5) . ?
C17 H20 0.9700 . ?
C17 H21 0.9700 . ?
C18 C19 1.533(4) . ?
C18 H22 0.9700 . ?
C18 H23 0.9700 . ?
C19 N4 1.496(4) . ?
C19 H24 0.9700 . ?
C19 H25 0.9700 . ?
N4 C20 1.311(3) . ?
N4 Mn1 2.008(2) . ?
C20 C21 1.455(4) . ?
C20 H26 0.9300 . ?
C21 C30 1.410(4) . ?
C21 C22 1.462(4) . ?
C22 C23 1.421(4) . ?
C22 C27 1.435(4) . ?
C23 C24 1.385(4) . ?
C23 H27 0.9300 . ?
C24 C25 1.398(5) . ?
C24 H28 0.9300 . ?
C25 C26 1.374(5) . ?
C25 H29 0.9300 . ?
C26 C27 1.425(4) . ?
C26 H30 0.9300 . ?
C27 C28 1.429(4) . ?
C28 C29 1.364(4) . ?
C28 H31 0.9300 . ?
C29 C30 1.434(4) . ?
C29 H32 0.9300 . ?
C30 O2 1.336(3) . ?
O2 Mn1 1.8863(18) . ?
B1 C43 1.659(5) . ?
B1 C37 1.667(4) . ?
B1 C49 1.673(5) . ?
B1 C31 1.676(5) . ?
C31 C36 1.395(4) . ?
C31 C32 1.406(4) . ?
C32 C33 1.393(5) . ?
C32 H33 0.9300 . ?
C33 C34 1.361(6) . ?
C33 H34 0.9300 . ?
C34 C35 1.366(6) . ?
C34 H35 0.9300 . ?
C35 C36 1.411(6) . ?
C35 H36 0.9300 . ?
C36 H37 0.9300 . ?
C37 C42 1.405(4) . ?
C37 C38 1.408(4) . ?
C38 C39 1.397(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.408(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.408(4) . ?
C43 C48 1.418(4) . ?
C44 C45 1.407(5) . ?
C44 H43 0.9300 . ?
C45 C46 1.384(5) . ?
C45 H44 0.9300 . ?
C46 C47 1.385(6) . ?
C46 H45 0.9300 . ?
C47 C48 1.400(5) . ?
C47 H46 0.9300 . ?
C48 H47 0.9300 . ?
C49 C54 1.403(4) . ?
C49 C50 1.426(5) . ?
C50 C51 1.408(5) . ?
C50 H48 0.9300 . ?
C51 C52 1.386(5) . ?
C51 H49 0.9300 . ?
C52 C53 1.385(5) . ?
C52 H50 0.9300 . ?
C53 C54 1.410(4) . ?
C53 H51 0.9300 . ?
C54 H52 0.9300 . ?
O3 C55 1.71(3) . ?
O3 H53 0.8200 . ?
C55 H54 0.9600 . ?
C55 H55 0.9600 . ?
C55 H56 0.9600 . ?

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
C1 O1 Mn1 127.12(17) . . ?
O1 C1 C10 122.9(2) . . ?
O1 C1 C2 116.6(3) . . ?
C10 C1 C2 120.5(2) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H1 119.9 . . ?
C1 C2 H1 119.9 . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H2 119.0 . . ?
C4 C3 H2 119.0 . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 C9 119.4(2) . . ?
C5 C4 C9 118.5(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H3 119.5 . . ?
C4 C5 H3 119.5 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H4 119.7 . . ?
C7 C6 H4 119.7 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H5 120.0 . . ?
C6 C7 H5 120.0 . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H6 119.3 . . ?
C9 C8 H6 119.3 . . ?
C8 C9 C4 118.4(3) . . ?
C8 C9 C10 122.8(3) . . ?
C4 C9 C10 118.7(3) . . ?
C1 C10 C11 119.8(2) . . ?
C1 C10 C9 119.1(2) . . ?
C11 C10 C9 120.4(3) . . ?
N1 C11 C10 125.8(3) . . ?
N1 C11 H7 117.1 . . ?
C10 C11 H7 117.1 . . ?
C11 N1 C12 117.0(2) . . ?
C11 N1 Mn1 123.3(2) . . ?
C12 N1 Mn1 118.56(16) . . ?
N1 C12 C13 109.8(2) . . ?
N1 C12 H8 109.7 . . ?
C13 C12 H8 109.7 . . ?
N1 C12 H9 109.7 . . ?
C13 C12 H9 109.7 . . ?
H8 C12 H9 108.2 . . ?
C14 C13 C12 115.6(3) . . ?
C14 C13 H10 108.4 . . ?
C12 C13 H10 108.4 . . ?
C14 C13 H11 108.4 . . ?
C12 C13 H11 108.4 . . ?
H10 C13 H11 107.4 . . ?
N2 C14 C13 113.8(2) . . ?
N2 C14 H12 108.8 . . ?
C13 C14 H12 108.8 . . ?
N2 C14 H13 108.8 . . ?
C13 C14 H13 108.8 . . ?
H12 C14 H13 107.7 . . ?
C15 N2 C14 112.2(2) . . ?
C15 N2 Mn1 105.98(19) . . ?
C14 N2 Mn1 117.45(17) . . ?
C15 N2 H14 106.6(19) . . ?
C14 N2 H14 109(2) . . ?
Mn1 N2 H14 105.1(19) . . ?
N2 C15 C16 109.1(2) . . ?
N2 C15 H15 109.9 . . ?
C16 C15 H15 109.9 . . ?
N2 C15 H16 109.9 . . ?
C16 C15 H16 109.9 . . ?
H15 C15 H16 108.3 . . ?
N3 C16 C15 109.0(2) . . ?
N3 C16 H17 109.9 . . ?
C15 C16 H17 109.9 . . ?
N3 C16 H18 109.9 . . ?
C15 C16 H18 109.9 . . ?
H17 C16 H18 108.3 . . ?
C17 N3 C16 112.4(2) . . ?
C17 N3 Mn1 117.85(18) . . ?
C16 N3 Mn1 106.1(2) . . ?
C17 N3 H19 105.0(19) . . ?
C16 N3 H19 110.2(18) . . ?
Mn1 N3 H19 104.9(19) . . ?
N3 C17 C18 113.8(3) . . ?
N3 C17 H20 108.8 . . ?
C18 C17 H20 108.8 . . ?
N3 C17 H21 108.8 . . ?
C18 C17 H21 108.8 . . ?
H20 C17 H21 107.7 . . ?
C19 C18 C17 115.0(3) . . ?
C19 C18 H22 108.5 . . ?
C17 C18 H22 108.5 . . ?
C19 C18 H23 108.5 . . ?
C17 C18 H23 108.5 . . ?
H22 C18 H23 107.5 . . ?
N4 C19 C18 110.7(2) . . ?
N4 C19 H24 109.5 . . ?
C18 C19 H24 109.5 . . ?
N4 C19 H25 109.5 . . ?
C18 C19 H25 109.5 . . ?
H24 C19 H25 108.1 . . ?
C20 N4 C19 116.7(2) . . ?
C20 N4 Mn1 124.25(19) . . ?
C19 N4 Mn1 117.70(17) . . ?
N4 C20 C21 125.6(3) . . ?
N4 C20 H26 117.2 . . ?
C21 C20 H26 117.2 . . ?
C30 C21 C20 119.3(2) . . ?
C30 C21 C22 118.9(2) . . ?
C20 C21 C22 121.1(2) . . ?
C23 C22 C27 117.2(3) . . ?
C23 C22 C21 123.2(2) . . ?
C27 C22 C21 119.5(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H27 119.2 . . ?
C22 C23 H27 119.2 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H28 119.6 . . ?
C25 C24 H28 119.6 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H29 120.2 . . ?
C24 C25 H29 120.2 . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H30 119.3 . . ?
C27 C26 H30 119.3 . . ?
C26 C27 C28 122.0(3) . . ?
C26 C27 C22 119.4(3) . . ?
C28 C27 C22 118.6(2) . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H31 119.0 . . ?
C27 C28 H31 119.0 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H32 119.7 . . ?
C30 C29 H32 119.7 . . ?
O2 C30 C21 123.1(2) . . ?
O2 C30 C29 116.5(2) . . ?
C21 C30 C29 120.3(2) . . ?
C30 O2 Mn1 127.85(16) . . ?
O2 Mn1 O1 173.39(8) . . ?
O2 Mn1 N1 95.63(9) . . ?
O1 Mn1 N1 88.70(9) . . ?
O2 Mn1 N4 88.06(9) . . ?
O1 Mn1 N4 96.38(9) . . ?
N1 Mn1 N4 97.08(10) . . ?
O2 Mn1 N3 90.12(10) . . ?
O1 Mn1 N3 85.09(10) . . ?
N1 Mn1 N3 171.94(9) . . ?
N4 Mn1 N3 88.72(10) . . ?
O2 Mn1 N2 84.85(10) . . ?
O1 Mn1 N2 90.24(10) . . ?
N1 Mn1 N2 88.95(10) . . ?
N4 Mn1 N2 171.12(9) . . ?
N3 Mn1 N2 85.96(10) . . ?
C43 B1 C37 107.8(2) . . ?
C43 B1 C49 110.4(2) . . ?
C37 B1 C49 112.4(3) . . ?
C43 B1 C31 110.9(3) . . ?
C37 B1 C31 108.6(2) . . ?
C49 B1 C31 106.7(2) . . ?
C36 C31 C32 113.4(3) . . ?
C36 C31 B1 124.2(3) . . ?
C32 C31 B1 122.4(3) . . ?
C33 C32 C31 123.4(4) . . ?
C33 C32 H33 118.3 . . ?
C31 C32 H33 118.3 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H34 119.6 . . ?
C32 C33 H34 119.6 . . ?
C33 C34 C35 118.8(4) . . ?
C33 C34 H35 120.6 . . ?
C35 C34 H35 120.6 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H36 119.9 . . ?
C36 C35 H36 119.9 . . ?
C31 C36 C35 123.4(4) . . ?
C31 C36 H37 118.3 . . ?
C35 C36 H37 118.3 . . ?
C42 C37 C38 114.6(3) . . ?
C42 C37 B1 125.7(3) . . ?
C38 C37 B1 119.6(3) . . ?
C39 C38 C37 123.2(4) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.3(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 122.6(4) . . ?
C37 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C48 114.1(3) . . ?
C44 C43 B1 125.2(3) . . ?
C48 C43 B1 120.7(3) . . ?
C45 C44 C43 122.7(3) . . ?
C45 C44 H43 118.6 . . ?
C43 C44 H43 118.6 . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H44 119.5 . . ?
C44 C45 H44 119.5 . . ?
C45 C46 C47 118.5(4) . . ?
C45 C46 H45 120.8 . . ?
C47 C46 H45 120.8 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H46 119.9 . . ?
C48 C47 H46 119.9 . . ?
C47 C48 C43 123.5(4) . . ?
C47 C48 H47 118.2 . . ?
C43 C48 H47 118.2 . . ?
C54 C49 C50 114.1(3) . . ?
C54 C49 B1 123.9(3) . . ?
C50 C49 B1 122.0(3) . . ?
C51 C50 C49 123.4(3) . . ?
C51 C50 H48 118.3 . . ?
C49 C50 H48 118.3 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H49 120.0 . . ?
C50 C51 H49 120.0 . . ?
C53 C52 C51 118.5(3) . . ?
C53 C52 H50 120.7 . . ?
C51 C52 H50 120.7 . . ?
C52 C53 C54 121.1(3) . . ?
C52 C53 H51 119.5 . . ?
C54 C53 H51 119.5 . . ?
C49 C54 C53 122.9(3) . . ?
C49 C54 H52 118.6 . . ?
C53 C54 H52 118.6 . . ?
C55 O3 H53 109.5 . . ?
O3 C55 H54 109.5 . . ?
O3 C55 H55 109.5 . . ?
H54 C55 H55 109.5 . . ?
O3 C55 H56 109.5 . . ?
H54 C55 H56 109.5 . . ?
H55 C55 H56 109.5 . . ?

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_3-2
_database_code_depnum_ccdc_archive 'CCDC 2277425'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 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         'C24 H32 Mn N4 O4, C24 H20 B'
_chemical_formula_sum            'C48 H52 B Mn N4 O4'
_chemical_formula_weight         814.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   15.3899(14)
_cell_length_b                   20.2558(18)
_cell_length_c                   14.4012(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.091(3)
_cell_angle_gamma                90
_cell_volume                     4216.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7856
_cell_measurement_theta_min      2.512
_cell_measurement_theta_max      25.026

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14072
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_point_group_measured_fraction_full 0.754
_reflns_number_total             7450
_reflns_number_gt                4713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.507
_reflns_Friedel_fraction_max     0.508
_reflns_Friedel_fraction_full    0.508

_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0358P)²+1.2749P] 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 
;
 Flack x determined using 1351 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4713
_refine_ls_number_parameters     533
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.39388(4) 0.20374(3) 0.08680(4) 0.04601(16) Uani 1 1 d . . . . .
O1 O 0.2668(2) 0.19145(15) 0.0301(2) 0.0539(8) Uani 1 1 d . . . . .
C1 C 0.2239(2) 0.15533(19) -0.0501(3) 0.0442(10) Uani 1 1 d . . . . .
C2 C 0.1409(3) 0.1241(2) -0.0570(3) 0.0534(11) Uani 1 1 d . . . . .
H1 H 0.1166 0.1297 -0.0066 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0950(3) 0.0856(2) -0.1365(3) 0.0565(11) Uani 1 1 d . . . . .
H2 H 0.0405 0.0646 -0.1388 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1286(3) 0.0770(2) -0.2149(3) 0.0522(11) Uani 1 1 d . . . . .
C5 C 0.2074(3) 0.10996(19) -0.2118(3) 0.0486(10) Uani 1 1 d . . . . .
H3 H 0.2288 0.1065 -0.2646 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2561(3) 0.14893(18) -0.1298(3) 0.0427(9) Uani 1 1 d . . . . .
C7 C 0.3352(3) 0.18577(19) -0.1326(3) 0.0470(10) Uani 1 1 d . . . . .
H4 H 0.3424 0.1909 -0.1937 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3960(2) 0.21184(16) -0.0577(3) 0.0452(8) Uani 1 1 d . . . . .
C8 C 0.4637(3) 0.2566(2) -0.0761(4) 0.0573(12) Uani 1 1 d . . . . .
H5 H 0.4653 0.2489 -0.1420 0.069 Uiso 1 1 calc R U . . .
H6 H 0.5248 0.2477 -0.0289 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4386(3) 0.3269(3) -0.0671(4) 0.0685(14) Uani 1 1 d . . . . .
H7 H 0.3752 0.3339 -0.1102 0.082 Uiso 1 1 calc R U . . .
H8 H 0.4778 0.3549 -0.0906 0.082 Uiso 1 1 calc R U . . .
C10 C 0.4472(4) 0.3486(2) 0.0357(5) 0.0765(16) Uani 1 1 d . . . . .
H9 H 0.5103 0.3413 0.0793 0.092 Uiso 1 1 calc R U . . .
H10 H 0.4351 0.3956 0.0348 0.092 Uiso 1 1 calc R U . . .
N2 N 0.3838(3) 0.31401(19) 0.0761(4) 0.0640(11) Uani 1 1 d . . . . .
H11 H 0.334(3) 0.321(2) 0.036(4) 0.050(13) Uiso 1 1 d . . . . .
C11 C 0.3918(5) 0.3390(3) 0.1744(5) 0.0924(19) Uani 1 1 d . . . . .
H12 H 0.3730 0.3849 0.1699 0.111 Uiso 1 1 calc R U . . .
H13 H 0.4555 0.3360 0.2186 0.111 Uiso 1 1 calc R U . . .
C12 C 0.3308(5) 0.2982(3) 0.2134(5) 0.096(2) Uani 1 1 d . . . . .
H14 H 0.3323 0.3156 0.2767 0.116 Uiso 1 1 calc R U . . .
H15 H 0.2675 0.3004 0.1679 0.116 Uiso 1 1 calc R U . . .
N3 N 0.3621(4) 0.2296(3) 0.2251(4) 0.0778(14) Uani 1 1 d . . . . .
H16 H 0.417(4) 0.225(2) 0.273(4) 0.064(15) Uiso 1 1 d . . . . .
C13 C 0.2966(4) 0.1849(4) 0.2485(4) 0.101(2) Uani 1 1 d . . . . .
H17 H 0.2377 0.1863 0.1947 0.121 Uiso 1 1 calc R U . . .
H18 H 0.2867 0.2006 0.3076 0.121 Uiso 1 1 calc R U . . .
C14 C 0.3299(4) 0.1140(4) 0.2645(4) 0.105(2) Uani 1 1 d . . . . .
H19 H 0.2870 0.0891 0.2869 0.127 Uiso 1 1 calc R U . . .
H20 H 0.3894 0.1134 0.3174 0.127 Uiso 1 1 calc R U . . .
C15 C 0.3399(3) 0.0786(3) 0.1754(4) 0.0755(15) Uani 1 1 d . . . . .
H21 H 0.3534 0.0323 0.1907 0.091 Uiso 1 1 calc R U . . .
H22 H 0.2825 0.0817 0.1197 0.091 Uiso 1 1 calc R U . . .
N4 N 0.4156(2) 0.10913(18) 0.1495(3) 0.0539(9) Uani 1 1 d . . . . .
C16 C 0.4935(3) 0.0810(2) 0.1811(3) 0.0581(11) Uani 1 1 d . . . . .
H23 H 0.4957 0.0394 0.2089 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5797(3) 0.1076(2) 0.1782(3) 0.0504(10) Uani 1 1 d . . . . .
C18 C 0.6570(3) 0.0665(2) 0.2054(3) 0.0609(12) Uani 1 1 d . . . . .
H24 H 0.6511 0.0227 0.2213 0.073 Uiso 1 1 calc R U . . .
C19 C 0.7411(3) 0.0899(3) 0.2089(4) 0.0680(13) Uani 1 1 d . . . . .
C20 C 0.7495(3) 0.1548(2) 0.1847(4) 0.0648(13) Uani 1 1 d . . . . .
H25 H 0.8063 0.1703 0.1847 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6753(3) 0.1966(2) 0.1607(3) 0.0572(11) Uani 1 1 d . . . . .
H26 H 0.6826 0.2404 0.1456 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5893(3) 0.1744(2) 0.1585(3) 0.0454(10) Uani 1 1 d . . . . .
O2 O 0.52066(19) 0.21792(14) 0.1425(2) 0.0527(8) Uani 1 1 d . . . . .
O3 O 0.0786(2) 0.03585(15) -0.2893(3) 0.0703(9) Uani 1 1 d . . . . .
C23 C 0.1179(4) 0.0212(3) -0.3632(5) 0.0920(18) Uani 1 1 d . . . . .
H27 H 0.1230 0.0610 -0.3970 0.138 Uiso 1 1 calc R U . . .
H28 H 0.0790 -0.0097 -0.4097 0.138 Uiso 1 1 calc R U . . .
H29 H 0.1782 0.0022 -0.3326 0.138 Uiso 1 1 calc R U . . .
O4 O 0.8216(3) 0.0529(2) 0.2385(3) 0.1051(14) Uani 1 1 d . . . . .
C24 C 0.8208(5) -0.0059(4) 0.2873(7) 0.138(3) Uani 1 1 d . . . . .
H30 H 0.8004 0.0022 0.3422 0.207 Uiso 1 1 calc R U . . .
H31 H 0.8821 -0.0242 0.3110 0.207 Uiso 1 1 calc R U . . .
H32 H 0.7794 -0.0365 0.2426 0.207 Uiso 1 1 calc R U . . .
B1 B 0.4821(4) -0.1757(3) 0.1047(4) 0.0517(13) Uani 1 1 d . . . . .
C25 C 0.5217(3) -0.1454(2) 0.2171(3) 0.0598(12) Uani 1 1 d . . . . .
C26 C 0.4710(4) -0.1048(2) 0.2577(3) 0.0644(13) Uani 1 1 d . . . . .
H33 H 0.4110 -0.0933 0.2187 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5056(6) -0.0808(3) 0.3536(5) 0.094(2) Uani 1 1 d . . . . .
H34 H 0.4692 -0.0534 0.3770 0.113 Uiso 1 1 calc R U . . .
C28 C 0.5940(7) -0.0974(4) 0.4149(5) 0.114(3) Uani 1 1 d . . . . .
H35 H 0.6175 -0.0817 0.4795 0.136 Uiso 1 1 calc R U . . .
C29 C 0.6458(5) -0.1374(5) 0.3778(5) 0.124(3) Uani 1 1 d . . . . .
H36 H 0.7052 -0.1495 0.4179 0.149 Uiso 1 1 calc R U . . .
C30 C 0.6113(4) -0.1602(3) 0.2815(4) 0.0924(19) Uani 1 1 d . . . . .
H37 H 0.6491 -0.1863 0.2583 0.111 Uiso 1 1 calc R U . . .
C31 C 0.5550(3) -0.1563(2) 0.0472(3) 0.0531(11) Uani 1 1 d . . . . .
C32 C 0.5712(3) -0.1955(3) -0.0248(3) 0.0660(13) Uani 1 1 d . . . . .
H38 H 0.5410 -0.2360 -0.0402 0.079 Uiso 1 1 calc R U . . .
C33 C 0.6304(4) -0.1770(3) -0.0745(4) 0.0855(18) Uani 1 1 d . . . . .
H39 H 0.6409 -0.2055 -0.1201 0.103 Uiso 1 1 calc R U . . .
C34 C 0.6734(4) -0.1165(4) -0.0565(5) 0.095(2) Uani 1 1 d . . . . .
H40 H 0.7107 -0.1028 -0.0917 0.114 Uiso 1 1 calc R U . . .
C35 C 0.6601(4) -0.0771(3) 0.0142(5) 0.0946(19) Uani 1 1 d . . . . .
H41 H 0.6902 -0.0366 0.0288 0.113 Uiso 1 1 calc R U . . .
C36 C 0.6025(4) -0.0966(3) 0.0642(4) 0.0782(15) Uani 1 1 d . . . . .
H42 H 0.5950 -0.0683 0.1118 0.094 Uiso 1 1 calc R U . . .
C37 C 0.4707(3) -0.2563(2) 0.1044(4) 0.0560(12) Uani 1 1 d . . . . .
C38 C 0.5134(4) -0.2972(3) 0.1852(4) 0.0750(15) Uani 1 1 d . . . . .
H43 H 0.5510 -0.2785 0.2443 0.090 Uiso 1 1 calc R U . . .
C39 C 0.5011(5) -0.3662(3) 0.1793(6) 0.099(2) Uani 1 1 d . . . . .
H44 H 0.5295 -0.3921 0.2348 0.118 Uiso 1 1 calc R U . . .
C40 C 0.4483(6) -0.3952(3) 0.0940(8) 0.107(2) Uani 1 1 d . . . . .
H45 H 0.4406 -0.4407 0.0907 0.128 Uiso 1 1 calc R U . . .
C41 C 0.4073(4) -0.3578(3) 0.0140(6) 0.0935(19) Uani 1 1 d . . . . .
H46 H 0.3714 -0.3775 -0.0450 0.112 Uiso 1 1 calc R U . . .
C42 C 0.4184(3) -0.2897(2) 0.0190(4) 0.0700(14) Uani 1 1 d . . . . .
H47 H 0.3892 -0.2651 -0.0377 0.084 Uiso 1 1 calc R U . . .
C43 C 0.3812(3) -0.1407(2) 0.0469(3) 0.0528(11) Uani 1 1 d . . . . .
C44 C 0.3732(3) -0.0759(2) 0.0116(3) 0.0627(12) Uani 1 1 d . . . . .
H48 H 0.4271 -0.0529 0.0173 0.075 Uiso 1 1 calc R U . . .
C45 C 0.2890(4) -0.0440(3) -0.0316(4) 0.0725(14) Uani 1 1 d . . . . .
H49 H 0.2875 -0.0004 -0.0525 0.087 Uiso 1 1 calc R U . . .
C46 C 0.2085(4) -0.0769(3) -0.0432(4) 0.0879(18) Uani 1 1 d . . . . .
H50 H 0.1516 -0.0566 -0.0738 0.105 Uiso 1 1 calc R U . . .
C47 C 0.2131(4) -0.1398(3) -0.0092(5) 0.0903(19) Uani 1 1 d . . . . .
H51 H 0.1588 -0.1624 -0.0157 0.108 Uiso 1 1 calc R U . . .
C48 C 0.2971(3) -0.1707(3) 0.0347(4) 0.0699(15) Uani 1 1 d . . . . .
H52 H 0.2973 -0.2138 0.0571 0.084 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 O2 1.859(3) . ?
Mn1 O1 1.860(3) . ?
Mn1 N4 2.096(4) . ?
Mn1 N1 2.099(4) . ?
Mn1 N2 2.241(4) . ?
Mn1 N3 2.269(4) . ?
O1 C1 1.334(5) . ?
C1 C2 1.399(5) . ?
C1 C6 1.403(5) . ?
C2 C3 1.366(6) . ?
C2 H1 0.9300 . ?
C3 C4 1.405(6) . ?
C3 H2 0.9300 . ?
C4 O3 1.367(5) . ?
C4 C5 1.371(6) . ?
C5 C6 1.403(6) . ?
C5 H3 0.9300 . ?
C6 C7 1.440(5) . ?
C7 N1 1.275(5) . ?
C7 H4 0.9300 . ?
N1 C8 1.471(5) . ?
C8 C9 1.492(7) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?
C9 C10 1.505(7) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
C10 N2 1.473(7) . ?
C10 H9 0.9700 . ?
C10 H10 0.9700 . ?
N2 C11 1.468(7) . ?
N2 H11 0.80(5) . ?
C11 C12 1.497(8) . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
C12 N3 1.463(8) . ?
C12 H14 0.9700 . ?
C12 H15 0.9700 . ?
N3 C13 1.477(8) . ?
N3 H16 0.90(5) . ?
C13 C14 1.514(9) . ?
C13 H17 0.9700 . ?
C13 H18 0.9700 . ?
C14 C15 1.525(8) . ?
C14 H19 0.9700 . ?
C14 H20 0.9700 . ?
C15 N4 1.474(5) . ?
C15 H21 0.9700 . ?
C15 H22 0.9700 . ?
N4 C16 1.263(5) . ?
C16 C17 1.446(6) . ?
C16 H23 0.9300 . ?
C17 C18 1.393(6) . ?
C17 C22 1.400(6) . ?
C18 C19 1.363(7) . ?
C18 H24 0.9300 . ?
C19 C20 1.376(7) . ?
C19 O4 1.384(6) . ?
C20 C21 1.366(6) . ?
C20 H25 0.9300 . ?
C21 C22 1.388(6) . ?
C21 H26 0.9300 . ?
C22 O2 1.333(5) . ?
O3 C23 1.424(6) . ?
C23 H27 0.9600 . ?
C23 H28 0.9600 . ?
C23 H29 0.9600 . ?
O4 C24 1.385(9) . ?
C24 H30 0.9600 . ?
C24 H31 0.9600 . ?
C24 H32 0.9600 . ?
B1 C25 1.640(7) . ?
B1 C37 1.643(7) . ?
B1 C43 1.649(7) . ?
B1 C31 1.654(7) . ?
C25 C26 1.393(6) . ?
C25 C30 1.405(7) . ?
C26 C27 1.386(7) . ?
C26 H33 0.9300 . ?
C27 C28 1.385(10) . ?
C27 H34 0.9300 . ?
C28 C29 1.369(10) . ?
C28 H35 0.9300 . ?
C29 C30 1.383(9) . ?
C29 H36 0.9300 . ?
C30 H37 0.9300 . ?
C31 C36 1.391(6) . ?
C31 C32 1.394(6) . ?
C32 C33 1.390(7) . ?
C32 H38 0.9300 . ?
C33 C34 1.373(9) . ?
C33 H39 0.9300 . ?
C34 C35 1.363(9) . ?
C34 H40 0.9300 . ?
C35 C36 1.377(7) . ?
C35 H41 0.9300 . ?
C36 H42 0.9300 . ?
C37 C42 1.392(7) . ?
C37 C38 1.396(7) . ?
C38 C39 1.409(8) . ?
C38 H43 0.9300 . ?
C39 C40 1.352(10) . ?
C39 H44 0.9300 . ?
C40 C41 1.341(10) . ?
C40 H45 0.9300 . ?
C41 C42 1.388(7) . ?
C41 H46 0.9300 . ?
C42 H47 0.9300 . ?
C43 C48 1.385(6) . ?
C43 C44 1.397(6) . ?
C44 C45 1.389(7) . ?
C44 H48 0.9300 . ?
C45 C46 1.366(8) . ?
C45 H49 0.9300 . ?
C46 C47 1.358(8) . ?
C46 H50 0.9300 . ?
C47 C48 1.379(7) . ?
C47 H51 0.9300 . ?
C48 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 178.75(15) . . ?
O2 Mn1 N4 88.11(13) . . ?
O1 Mn1 N4 93.14(13) . . ?
O2 Mn1 N1 92.52(14) . . ?
O1 Mn1 N1 87.00(13) . . ?
N4 Mn1 N1 116.37(14) . . ?
O2 Mn1 N2 85.01(15) . . ?
O1 Mn1 N2 93.78(16) . . ?
N4 Mn1 N2 159.75(17) . . ?
N1 Mn1 N2 83.00(17) . . ?
O2 Mn1 N3 95.52(16) . . ?
O1 Mn1 N3 84.56(16) . . ?
N4 Mn1 N3 83.29(18) . . ?
N1 Mn1 N3 159.04(17) . . ?
N2 Mn1 N3 78.5(2) . . ?
C1 O1 Mn1 125.8(2) . . ?
O1 C1 C2 118.4(4) . . ?
O1 C1 C6 123.4(3) . . ?
C2 C1 C6 118.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H1 119.5 . . ?
C1 C2 H1 119.5 . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H2 119.4 . . ?
C4 C3 H2 119.4 . . ?
O3 C4 C5 125.2(4) . . ?
O3 C4 C3 116.2(4) . . ?
C5 C4 C3 118.6(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H3 119.6 . . ?
C6 C5 H3 119.6 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 C7 120.9(4) . . ?
C5 C6 C7 118.7(4) . . ?
N1 C7 C6 125.0(4) . . ?
N1 C7 H4 117.5 . . ?
C6 C7 H4 117.5 . . ?
C7 N1 C8 117.5(4) . . ?
C7 N1 Mn1 123.3(3) . . ?
C8 N1 Mn1 118.7(3) . . ?
N1 C8 C9 110.6(4) . . ?
N1 C8 H5 109.5 . . ?
C9 C8 H5 109.5 . . ?
N1 C8 H6 109.5 . . ?
C9 C8 H6 109.5 . . ?
H5 C8 H6 108.1 . . ?
C8 C9 C10 115.3(4) . . ?
C8 C9 H7 108.5 . . ?
C10 C9 H7 108.5 . . ?
C8 C9 H8 108.5 . . ?
C10 C9 H8 108.5 . . ?
H7 C9 H8 107.5 . . ?
N2 C10 C9 113.7(4) . . ?
N2 C10 H9 108.8 . . ?
C9 C10 H9 108.8 . . ?
N2 C10 H10 108.8 . . ?
C9 C10 H10 108.8 . . ?
H9 C10 H10 107.7 . . ?
C11 N2 C10 111.7(4) . . ?
C11 N2 Mn1 107.2(4) . . ?
C10 N2 Mn1 117.5(3) . . ?
C11 N2 H11 113(3) . . ?
C10 N2 H11 103(3) . . ?
Mn1 N2 H11 104(3) . . ?
N2 C11 C12 108.4(5) . . ?
N2 C11 H12 110.0 . . ?
C12 C11 H12 110.0 . . ?
N2 C11 H13 110.0 . . ?
C12 C11 H13 110.0 . . ?
H12 C11 H13 108.4 . . ?
N3 C12 C11 110.1(5) . . ?
N3 C12 H14 109.6 . . ?
C11 C12 H14 109.6 . . ?
N3 C12 H15 109.6 . . ?
C11 C12 H15 109.6 . . ?
H14 C12 H15 108.2 . . ?
C12 N3 C13 112.7(5) . . ?
C12 N3 Mn1 106.2(4) . . ?
C13 N3 Mn1 115.4(4) . . ?
C12 N3 H16 112(3) . . ?
C13 N3 H16 107(3) . . ?
Mn1 N3 H16 103(3) . . ?
N3 C13 C14 113.2(5) . . ?
N3 C13 H17 108.9 . . ?
C14 C13 H17 108.9 . . ?
N3 C13 H18 108.9 . . ?
C14 C13 H18 108.9 . . ?
H17 C13 H18 107.8 . . ?
C13 C14 C15 116.4(5) . . ?
C13 C14 H19 108.2 . . ?
C15 C14 H19 108.2 . . ?
C13 C14 H20 108.2 . . ?
C15 C14 H20 108.2 . . ?
H19 C14 H20 107.3 . . ?
N4 C15 C14 109.5(4) . . ?
N4 C15 H21 109.8 . . ?
C14 C15 H21 109.8 . . ?
N4 C15 H22 109.8 . . ?
C14 C15 H22 109.8 . . ?
H21 C15 H22 108.2 . . ?
C16 N4 C15 117.0(4) . . ?
C16 N4 Mn1 124.0(3) . . ?
C15 N4 Mn1 118.0(3) . . ?
N4 C16 C17 126.1(4) . . ?
N4 C16 H23 117.0 . . ?
C17 C16 H23 117.0 . . ?
C18 C17 C22 119.7(4) . . ?
C18 C17 C16 118.2(4) . . ?
C22 C17 C16 121.8(4) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H24 119.6 . . ?
C17 C18 H24 119.6 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 O4 124.2(5) . . ?
C20 C19 O4 116.4(5) . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H25 119.5 . . ?
C19 C20 H25 119.5 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H26 119.6 . . ?
C22 C21 H26 119.6 . . ?
O2 C22 C21 118.9(4) . . ?
O2 C22 C17 122.8(4) . . ?
C21 C22 C17 118.3(4) . . ?
C22 O2 Mn1 128.6(3) . . ?
C4 O3 C23 116.3(4) . . ?
O3 C23 H27 109.5 . . ?
O3 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
O3 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C19 O4 C24 117.3(5) . . ?
O4 C24 H30 109.5 . . ?
O4 C24 H31 109.5 . . ?
H30 C24 H31 109.5 . . ?
O4 C24 H32 109.5 . . ?
H30 C24 H32 109.5 . . ?
H31 C24 H32 109.5 . . ?
C25 B1 C37 112.1(4) . . ?
C25 B1 C43 107.6(4) . . ?
C37 B1 C43 110.2(4) . . ?
C25 B1 C31 108.7(4) . . ?
C37 B1 C31 109.0(4) . . ?
C43 B1 C31 109.2(4) . . ?
C26 C25 C30 114.4(5) . . ?
C26 C25 B1 124.3(4) . . ?
C30 C25 B1 121.3(5) . . ?
C27 C26 C25 123.1(6) . . ?
C27 C26 H33 118.5 . . ?
C25 C26 H33 118.5 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H34 119.7 . . ?
C26 C27 H34 119.7 . . ?
C29 C28 C27 118.1(6) . . ?
C29 C28 H35 121.0 . . ?
C27 C28 H35 121.0 . . ?
C28 C29 C30 121.0(7) . . ?
C28 C29 H36 119.5 . . ?
C30 C29 H36 119.5 . . ?
C29 C30 C25 122.8(7) . . ?
C29 C30 H37 118.6 . . ?
C25 C30 H37 118.6 . . ?
C36 C31 C32 114.2(4) . . ?
C36 C31 B1 121.6(4) . . ?
C32 C31 B1 124.2(4) . . ?
C33 C32 C31 123.0(5) . . ?
C33 C32 H38 118.5 . . ?
C31 C32 H38 118.5 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H39 119.9 . . ?
C32 C33 H39 119.9 . . ?
C35 C34 C33 118.5(5) . . ?
C35 C34 H40 120.8 . . ?
C33 C34 H40 120.8 . . ?
C34 C35 C36 120.7(6) . . ?
C34 C35 H41 119.6 . . ?
C36 C35 H41 119.6 . . ?
C35 C36 C31 123.4(5) . . ?
C35 C36 H42 118.3 . . ?
C31 C36 H42 118.3 . . ?
C42 C37 C38 114.4(5) . . ?
C42 C37 B1 120.9(4) . . ?
C38 C37 B1 124.7(5) . . ?
C37 C38 C39 121.6(6) . . ?
C37 C38 H43 119.2 . . ?
C39 C38 H43 119.2 . . ?
C40 C39 C38 120.7(6) . . ?
C40 C39 H44 119.6 . . ?
C38 C39 H44 119.6 . . ?
C41 C40 C39 119.6(6) . . ?
C41 C40 H45 120.2 . . ?
C39 C40 H45 120.2 . . ?
C40 C41 C42 120.2(7) . . ?
C40 C41 H46 119.9 . . ?
C42 C41 H46 119.9 . . ?
C41 C42 C37 123.5(6) . . ?
C41 C42 H47 118.3 . . ?
C37 C42 H47 118.3 . . ?
C48 C43 C44 113.9(4) . . ?
C48 C43 B1 123.5(4) . . ?
C44 C43 B1 122.5(4) . . ?
C45 C44 C43 123.5(5) . . ?
C45 C44 H48 118.2 . . ?
C43 C44 H48 118.2 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H49 120.2 . . ?
C44 C45 H49 120.2 . . ?
C47 C46 C45 118.7(5) . . ?
C47 C46 H50 120.7 . . ?
C45 C46 H50 120.7 . . ?
C46 C47 C48 121.1(6) . . ?
C46 C47 H51 119.4 . . ?
C48 C47 H51 119.4 . . ?
C47 C48 C43 123.1(5) . . ?
C47 C48 H52 118.4 . . ?
C43 C48 H52 118.4 . . ?

_refine_diff_density_max         0.135
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_2-1
_database_code_depnum_ccdc_archive 'CCDC 2277426'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 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         'C22 H26 I2 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C92 H92 B2 I4 Mn2 N8 O4'
_chemical_formula_weight         2012.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   13.946(5)
_cell_length_b                   14.707(5)
_cell_length_c                   22.533(9)
_cell_angle_alpha                74.237(11)
_cell_angle_beta                 83.462(12)
_cell_angle_gamma                74.089(11)
_cell_volume                     4274(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    112(2)
_cell_measurement_reflns_used    10224
_cell_measurement_theta_min      2.254
_cell_measurement_theta_max      22.986

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      112(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12663
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         22.986
_diffrn_reflns_theta_full        22.986
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.894
_reflns_number_total             11873
_reflns_number_gt                7124
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0385P)²+123.7592P] 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         11873
_refine_ls_number_parameters     994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2473
_refine_ls_wR_factor_gt          0.2226
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.05975(17) 0.21141(16) 0.65334(11) 0.0294(6) Uani 1 1 d . . . . .
O1 O 0.0116(8) 0.2758(7) 0.5752(5) 0.036(3) Uani 1 1 d . . . . .
C1 C -0.0592(13) 0.3628(12) 0.5620(7) 0.037(4) Uani 1 1 d . . . . .
C2 C -0.1275(12) 0.3782(11) 0.5172(7) 0.035(4) Uani 1 1 d . . . . .
H1 H -0.1220 0.3298 0.4955 0.042 Uiso 1 1 calc R U . . .
C3 C -0.2029(12) 0.4635(11) 0.5042(8) 0.035(4) Uani 1 1 d . . . . .
H2 H -0.2496 0.4723 0.4743 0.042 Uiso 1 1 calc R U . . .
C4 C -0.2113(11) 0.5348(10) 0.5337(8) 0.037(4) Uani 1 1 d . . . . .
I1 I -0.33637(8) 0.65844(8) 0.52097(6) 0.0446(4) Uani 1 1 d . . . . .
C5 C -0.1410(12) 0.5246(12) 0.5758(8) 0.035(4) Uani 1 1 d . . . . .
H3 H -0.1440 0.5756 0.5947 0.042 Uiso 1 1 calc R U . . .
C6 C -0.0644(10) 0.4356(10) 0.5898(7) 0.027(4) Uani 1 1 d . . . . .
C7 C 0.0120(11) 0.4303(11) 0.6318(8) 0.034(4) Uani 1 1 d . . . . .
H4 H 0.0195 0.4897 0.6374 0.041 Uiso 1 1 calc R U . . .
N1 N 0.0687(9) 0.3500(9) 0.6609(6) 0.028(3) Uani 1 1 d . . . . .
C8 C 0.1503(10) 0.3548(11) 0.6959(7) 0.032(4) Uani 1 1 d . . . . .
H5 H 0.1502 0.3102 0.7376 0.039 Uiso 1 1 calc R U . . .
H6 H 0.1387 0.4220 0.7006 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2531(12) 0.3258(13) 0.6623(9) 0.048(5) Uani 1 1 d . . . . .
H7 H 0.3043 0.3379 0.6841 0.057 Uiso 1 1 calc R U . . .
H8 H 0.2509 0.3688 0.6200 0.057 Uiso 1 1 calc R U . . .
C10 C 0.2861(10) 0.2171(12) 0.6582(8) 0.039(4) Uani 1 1 d . . . . .
H9 H 0.3548 0.2037 0.6398 0.046 Uiso 1 1 calc R U . . .
H10 H 0.2871 0.1737 0.7004 0.046 Uiso 1 1 calc R U . . .
N2 N 0.2194(8) 0.1934(9) 0.6208(6) 0.031(3) Uani 1 1 d . . . . .
H11 H 0.2207 0.2373 0.5783 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2620(12) 0.0917(12) 0.6154(9) 0.045(5) Uani 1 1 d . . . . .
H12 H 0.2778 0.0477 0.6568 0.055 Uiso 1 1 calc R U . . .
H13 H 0.3248 0.0879 0.5897 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1903(14) 0.0591(13) 0.5870(9) 0.056(6) Uani 1 1 d . . . . .
H14 H 0.2182 -0.0101 0.5863 0.067 Uiso 1 1 calc R U . . .
H15 H 0.1804 0.0985 0.5438 0.067 Uiso 1 1 calc R U . . .
N3 N 0.0913(11) 0.0701(9) 0.6225(7) 0.042(4) Uani 1 1 d . . . . .
H16 H 0.1012 0.0157 0.6609 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0129(15) 0.0590(12) 0.5911(10) 0.057(6) Uani 1 1 d . . . . .
H17 H 0.0364 -0.0028 0.5781 0.069 Uiso 1 1 calc R U . . .
H18 H -0.0006 0.1132 0.5533 0.069 Uiso 1 1 calc R U . . .
C14 C -0.0838(15) 0.0580(13) 0.6289(11) 0.060(6) Uani 1 1 d . . . . .
H19 H -0.0703 0.0052 0.6673 0.072 Uiso 1 1 calc R U . . .
H20 H -0.1305 0.0429 0.6053 0.072 Uiso 1 1 calc R U . . .
C15 C -0.1348(13) 0.1565(13) 0.6462(8) 0.046(5) Uiso 1 1 d . . . . .
H21 H -0.1439 0.2107 0.6082 0.055 Uiso 1 1 calc R U . . .
H22 H -0.2015 0.1542 0.6660 0.055 Uiso 1 1 calc R U . . .
N4 N -0.0746(9) 0.1746(9) 0.6879(6) 0.032(3) Uiso 1 1 d . . . . .
C16 C -0.0969(11) 0.1530(12) 0.7453(9) 0.042(5) Uani 1 1 d . . . . .
H23 H -0.1588 0.1364 0.7568 0.051 Uiso 1 1 calc R U . . .
C17 C -0.0396(11) 0.1508(11) 0.7949(8) 0.034(4) Uani 1 1 d . . . . .
C18 C -0.0827(11) 0.1414(12) 0.8555(8) 0.037(4) Uani 1 1 d . . . . .
H24 H -0.1504 0.1387 0.8627 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0281(13) 0.1360(12) 0.9044(8) 0.044(5) Uani 1 1 d . . . . .
I2 I -0.09951(10) 0.12962(11) 0.99201(7) 0.0634(4) Uani 1 1 d . . . . .
C20 C 0.0705(12) 0.1352(12) 0.8943(8) 0.037(4) Uani 1 1 d . . . . .
H25 H 0.1087 0.1302 0.9280 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1151(12) 0.1416(11) 0.8368(8) 0.036(4) Uani 1 1 d . . . . .
H26 H 0.1839 0.1406 0.8313 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0620(12) 0.1494(10) 0.7852(7) 0.028(4) Uani 1 1 d . . . . .
O2 O 0.1100(7) 0.1507(7) 0.7306(5) 0.030(2) Uani 1 1 d . . . . .
Mn2 Mn 0.50884(17) 0.73504(16) 0.81379(11) 0.0296(6) Uani 1 1 d . . . . .
O3 O 0.4507(8) 0.7973(7) 0.7373(5) 0.032(3) Uani 1 1 d . . . . .
C23 C 0.4796(11) 0.8712(11) 0.6959(7) 0.031(4) Uani 1 1 d . . . . .
C24 C 0.4802(12) 0.8746(11) 0.6343(8) 0.037(4) Uani 1 1 d . . . . .
H27 H 0.4561 0.8283 0.6220 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5163(14) 0.9464(12) 0.5891(9) 0.050(5) Uani 1 1 d . . . . .
H28 H 0.5204 0.9464 0.5468 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5450(14) 1.0149(12) 0.6071(9) 0.051(5) Uani 1 1 d . . . . .
I3 I 0.60171(11) 1.11890(9) 0.53961(7) 0.0614(4) Uani 1 1 d . . . . .
C27 C 0.5403(11) 1.0169(11) 0.6675(8) 0.036(4) Uani 1 1 d . . . . .
H29 H 0.5588 1.0675 0.6786 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5077(11) 0.9433(11) 0.7141(7) 0.030(4) Uani 1 1 d . . . . .
C29 C 0.4976(14) 0.9478(14) 0.7778(9) 0.052(5) Uani 1 1 d . . . . .
H30 H 0.4930 1.0092 0.7856 0.062 Uiso 1 1 calc R U . . .
N5 N 0.4944(11) 0.8760(10) 0.8245(7) 0.044(4) Uani 1 1 d . . . . .
C30 C 0.4682(15) 0.8940(13) 0.8862(8) 0.050(5) Uani 1 1 d . . . . .
H31 H 0.4706 0.9611 0.8852 0.060 Uiso 1 1 calc R U . . .
H32 H 0.5165 0.8473 0.9162 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3623(15) 0.8814(13) 0.9059(9) 0.059(6) Uani 1 1 d . . . . .
H33 H 0.3407 0.9049 0.9437 0.070 Uiso 1 1 calc R U . . .
H34 H 0.3168 0.9242 0.8731 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3500(13) 0.7819(13) 0.9181(9) 0.050(5) Uani 1 1 d . . . . .
H35 H 0.2821 0.7812 0.9364 0.060 Uiso 1 1 calc R U . . .
H36 H 0.3984 0.7376 0.9488 0.060 Uiso 1 1 calc R U . . .
N6 N 0.3647(9) 0.7435(10) 0.8612(6) 0.038(3) Uani 1 1 d . . . . .
H37 H 0.3144 0.7895 0.8314 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3447(13) 0.6463(12) 0.8735(10) 0.055(6) Uani 1 1 d . . . . .
H38 H 0.2725 0.6516 0.8827 0.065 Uiso 1 1 calc R U . . .
H39 H 0.3816 0.6013 0.9097 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3788(14) 0.6072(12) 0.8162(9) 0.050(5) Uani 1 1 d . . . . .
H40 H 0.3664 0.5418 0.8235 0.060 Uiso 1 1 calc R U . . .
H41 H 0.3397 0.6513 0.7808 0.060 Uiso 1 1 calc R U . . .
N7 N 0.4838(10) 0.6004(10) 0.8019(6) 0.040(4) Uani 1 1 d . . . . .
H42 H 0.5216 0.5449 0.8341 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5161(14) 0.5778(12) 0.7406(8) 0.045(5) Uani 1 1 d . . . . .
H43 H 0.4761 0.6293 0.7081 0.054 Uiso 1 1 calc R U . . .
H44 H 0.5027 0.5149 0.7411 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6259(14) 0.5716(11) 0.7248(9) 0.051(5) Uani 1 1 d . . . . .
H45 H 0.6650 0.5224 0.7586 0.061 Uiso 1 1 calc R U . . .
H46 H 0.6445 0.5477 0.6870 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6557(14) 0.6641(11) 0.7148(7) 0.040(4) Uani 1 1 d . . . . .
H47 H 0.6118 0.7164 0.6847 0.048 Uiso 1 1 calc R U . . .
H48 H 0.7252 0.6558 0.6975 0.048 Uiso 1 1 calc R U . . .
N8 N 0.6483(9) 0.6926(9) 0.7739(6) 0.031(3) Uani 1 1 d . . . . .
C38 C 0.7289(11) 0.6737(11) 0.8019(7) 0.030(4) Uani 1 1 d . . . . .
H49 H 0.7900 0.6579 0.7791 0.037 Uiso 1 1 calc R U . . .
C39 C 0.7348(10) 0.6743(10) 0.8651(7) 0.027(4) Uani 1 1 d . . . . .
C40 C 0.8281(11) 0.6687(10) 0.8861(8) 0.033(4) Uani 1 1 d . . . . .
H50 H 0.8848 0.6681 0.8584 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8361(12) 0.6642(11) 0.9470(8) 0.034(4) Uiso 1 1 d . . . . .
I4 I 0.97492(10) 0.66963(12) 0.97448(6) 0.0624(4) Uani 1 1 d . . . . .
C42 C 0.7583(13) 0.6614(13) 0.9864(9) 0.045(5) Uani 1 1 d . . . . .
H51 H 0.7665 0.6557 1.0286 0.054 Uiso 1 1 calc R U . . .
C43 C 0.6680(13) 0.6664(13) 0.9683(8) 0.048(5) Uani 1 1 d . . . . .
H52 H 0.6139 0.6633 0.9978 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6537(11) 0.6761(11) 0.9063(7) 0.029(4) Uani 1 1 d . . . . .
O4 O 0.5624(7) 0.6762(7) 0.8908(5) 0.032(3) Uani 1 1 d . . . . .
B1 B 0.5747(13) 0.2489(12) 0.8188(9) 0.030(4) Uani 1 1 d . . . . .
C45 C 0.4584(12) 0.2519(11) 0.8357(7) 0.035(4) Uani 1 1 d . . . . .
C46 C 0.3804(11) 0.3320(12) 0.8102(8) 0.034(4) Uani 1 1 d . . . . .
H53 H 0.3972 0.3833 0.7784 0.041 Uiso 1 1 calc R U . . .
C47 C 0.2814(11) 0.3413(13) 0.8280(8) 0.037(4) Uani 1 1 d . . . . .
H54 H 0.2328 0.3983 0.8093 0.045 Uiso 1 1 calc R U . . .
C48 C 0.2523(12) 0.2677(14) 0.8732(9) 0.050(5) Uani 1 1 d . . . . .
H55 H 0.1842 0.2728 0.8860 0.059 Uiso 1 1 calc R U . . .
C49 C 0.3259(13) 0.1872(14) 0.8987(9) 0.050(5) Uani 1 1 d . . . . .
H56 H 0.3078 0.1353 0.9294 0.060 Uiso 1 1 calc R U . . .
C50 C 0.4244(11) 0.1791(13) 0.8814(9) 0.043(5) Uani 1 1 d . . . . .
H57 H 0.4722 0.1220 0.9010 0.052 Uiso 1 1 calc R U . . .
C51 C 0.6452(11) 0.1364(11) 0.8398(8) 0.036(4) Uani 1 1 d . . . . .
C52 C 0.6739(11) 0.0734(12) 0.7999(9) 0.042(4) Uani 1 1 d . . . . .
H58 H 0.6556 0.0981 0.7581 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7278(12) -0.0233(13) 0.8194(11) 0.050(6) Uani 1 1 d . . . . .
H59 H 0.7479 -0.0632 0.7910 0.060 Uiso 1 1 calc R U . . .
C54 C 0.7520(15) -0.0608(14) 0.8807(13) 0.075(8) Uani 1 1 d . . . . .
H60 H 0.7852 -0.1279 0.8949 0.090 Uiso 1 1 calc R U . . .
C55 C 0.7282(14) -0.0016(14) 0.9216(11) 0.065(6) Uani 1 1 d . . . . .
H61 H 0.7487 -0.0270 0.9630 0.078 Uiso 1 1 calc R U . . .
C56 C 0.6746(12) 0.0949(12) 0.9018(9) 0.042(5) Uani 1 1 d . . . . .
H62 H 0.6569 0.1343 0.9304 0.051 Uiso 1 1 calc R U . . .
C57 C 0.5872(11) 0.2897(11) 0.7429(8) 0.032(4) Uani 1 1 d . . . . .
C58 C 0.5287(13) 0.2750(13) 0.7026(9) 0.049(5) Uani 1 1 d . . . . .
H63 H 0.4789 0.2413 0.7199 0.059 Uiso 1 1 calc R U . . .
C59 C 0.5374(14) 0.3063(15) 0.6383(9) 0.053(5) Uani 1 1 d . . . . .
H64 H 0.4940 0.2945 0.6133 0.063 Uiso 1 1 calc R U . . .
C60 C 0.6089(15) 0.3541(14) 0.6120(9) 0.051(5) Uani 1 1 d . . . . .
H65 H 0.6165 0.3760 0.5684 0.061 Uiso 1 1 calc R U . . .
C61 C 0.6679(15) 0.3693(13) 0.6488(9) 0.050(5) Uani 1 1 d . . . . .
H66 H 0.7181 0.4023 0.6311 0.061 Uiso 1 1 calc R U . . .
C62 C 0.6576(13) 0.3382(12) 0.7117(8) 0.041(4) Uani 1 1 d . . . . .
H67 H 0.7019 0.3508 0.7357 0.049 Uiso 1 1 calc R U . . .
C63 C 0.6060(11) 0.3181(10) 0.8565(7) 0.030(4) Uani 1 1 d . . . . .
C64 C 0.5386(12) 0.3658(11) 0.8977(7) 0.037(4) Uani 1 1 d . . . . .
H68 H 0.4714 0.3614 0.9012 0.044 Uiso 1 1 calc R U . . .
C65 C 0.5651(14) 0.4180(11) 0.9329(9) 0.047(5) Uani 1 1 d . . . . .
H69 H 0.5178 0.4482 0.9600 0.056 Uiso 1 1 calc R U . . .
C66 C 0.6623(15) 0.4247(12) 0.9273(9) 0.051(5) Uani 1 1 d . . . . .
H70 H 0.6823 0.4594 0.9517 0.061 Uiso 1 1 calc R U . . .
C67 C 0.7308(13) 0.3830(13) 0.8880(9) 0.050(5) Uani 1 1 d . . . . .
H71 H 0.7968 0.3912 0.8831 0.060 Uiso 1 1 calc R U . . .
C68 C 0.7015(14) 0.3276(12) 0.8548(8) 0.043(5) Uani 1 1 d . . . . .
H72 H 0.7507 0.2948 0.8297 0.052 Uiso 1 1 calc R U . . .
B2 B 0.0676(13) -0.2907(13) 0.7055(9) 0.033(5) Uani 1 1 d . . . . .
C69 C 0.1706(13) -0.3281(12) 0.6637(8) 0.039(4) Uani 1 1 d . . . . .
C70 C 0.1925(15) -0.2691(14) 0.6050(9) 0.052(5) Uani 1 1 d . . . . .
H73 H 0.1465 -0.2088 0.5881 0.062 Uiso 1 1 calc R U . . .
C71 C 0.2815(14) -0.2996(16) 0.5723(10) 0.060(6) Uani 1 1 d . . . . .
H74 H 0.2956 -0.2588 0.5336 0.072 Uiso 1 1 calc R U . . .
C72 C 0.3524(14) -0.3915(17) 0.5958(11) 0.066(7) Uani 1 1 d . . . . .
H75 H 0.4123 -0.4129 0.5731 0.079 Uiso 1 1 calc R U . . .
C73 C 0.3303(13) -0.4434(16) 0.6494(10) 0.054(5) Uani 1 1 d . . . . .
H76 H 0.3764 -0.5031 0.6671 0.065 Uiso 1 1 calc R U . . .
C74 C 0.2418(11) -0.4146(13) 0.6816(8) 0.038(4) Uani 1 1 d . . . . .
H77 H 0.2290 -0.4584 0.7194 0.045 Uiso 1 1 calc R U . . .
C75 C 0.0413(11) -0.3856(10) 0.7564(7) 0.031(4) Uani 1 1 d . . . . .
C76 C 0.0816(11) -0.4197(11) 0.8146(8) 0.032(4) Uani 1 1 d . . . . .
H78 H 0.1249 -0.3877 0.8258 0.038 Uiso 1 1 calc R U . . .
C77 C 0.0580(12) -0.5019(12) 0.8569(8) 0.043(5) Uani 1 1 d . . . . .
H79 H 0.0863 -0.5238 0.8963 0.052 Uiso 1 1 calc R U . . .
C78 C -0.0031(12) -0.5508(11) 0.8440(9) 0.036(4) Uani 1 1 d . . . . .
H80 H -0.0164 -0.6071 0.8726 0.044 Uiso 1 1 calc R U . . .
C79 C -0.0447(12) -0.5145(12) 0.7873(9) 0.042(5) Uani 1 1 d . . . . .
H81 H -0.0897 -0.5455 0.7770 0.050 Uiso 1 1 calc R U . . .
C80 C -0.0231(12) -0.4339(11) 0.7443(8) 0.036(4) Uani 1 1 d . . . . .
H82 H -0.0536 -0.4117 0.7056 0.043 Uiso 1 1 calc R U . . .
C81 C 0.0898(13) -0.2148(11) 0.7399(8) 0.038(4) Uani 1 1 d . . . . .
C82 C 0.1719(13) -0.1752(11) 0.7250(9) 0.044(5) Uani 1 1 d . . . . .
H83 H 0.2162 -0.1906 0.6918 0.053 Uiso 1 1 calc R U . . .
C83 C 0.1920(14) -0.1127(12) 0.7577(9) 0.048(5) Uani 1 1 d . . . . .
H84 H 0.2483 -0.0862 0.7458 0.058 Uiso 1 1 calc R U . . .
C84 C 0.1307(13) -0.0910(11) 0.8057(10) 0.048(5) Uani 1 1 d . . . . .
H85 H 0.1443 -0.0500 0.8281 0.057 Uiso 1 1 calc R U . . .
C85 C 0.0508(16) -0.1276(13) 0.8215(9) 0.055(6) Uani 1 1 d . . . . .
H86 H 0.0079 -0.1114 0.8551 0.066 Uiso 1 1 calc R U . . .
C86 C 0.0287(15) -0.1880(12) 0.7907(9) 0.052(5) Uani 1 1 d . . . . .
H87 H -0.0287 -0.2124 0.8036 0.062 Uiso 1 1 calc R U . . .
C87 C -0.0292(11) -0.2411(10) 0.6603(8) 0.035(4) Uani 1 1 d . . . . .
C88 C -0.1154(12) -0.1752(12) 0.6798(9) 0.044(5) Uani 1 1 d . . . . .
H88 H -0.1136 -0.1525 0.7152 0.053 Uiso 1 1 calc R U . . .
C89 C -0.2022(12) -0.1445(12) 0.6466(9) 0.043(5) Uani 1 1 d . . . . .
H89 H -0.2600 -0.1033 0.6610 0.052 Uiso 1 1 calc R U . . .
C90 C -0.2061(14) -0.1725(13) 0.5933(9) 0.054(5) Uani 1 1 d . . . . .
H90 H -0.2652 -0.1491 0.5706 0.065 Uiso 1 1 calc R U . . .
C91 C -0.1233(14) -0.2347(14) 0.5734(9) 0.055(5) Uani 1 1 d . . . . .
H91 H -0.1246 -0.2567 0.5377 0.065 Uiso 1 1 calc R U . . .
C92 C -0.0365(12) -0.2650(12) 0.6077(8) 0.037(4) Uani 1 1 d . . . . .
H92 H 0.0212 -0.3053 0.5925 0.045 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 O2 1.846(10) . ?
Mn1 O1 1.861(11) . ?
Mn1 N4 2.099(13) . ?
Mn1 N1 2.130(12) . ?
Mn1 N2 2.231(12) . ?
Mn1 N3 2.282(13) . ?
O1 C1 1.368(18) . ?
C1 C6 1.36(2) . ?
C1 C2 1.40(2) . ?
C2 C3 1.38(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.36(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.39(2) . ?
C4 I1 2.126(13) . ?
C5 C6 1.43(2) . ?
C5 H3 0.9500 . ?
C6 C7 1.48(2) . ?
C7 N1 1.279(19) . ?
C7 H4 0.9500 . ?
N1 C8 1.482(19) . ?
C8 C9 1.55(2) . ?
C8 H5 0.9900 . ?
C8 H6 0.9900 . ?
C9 C10 1.56(2) . ?
C9 H7 0.9900 . ?
C9 H8 0.9900 . ?
C10 N2 1.49(2) . ?
C10 H9 0.9900 . ?
C10 H10 0.9900 . ?
N2 C11 1.483(19) . ?
N2 H11 1.0000 . ?
C11 C12 1.49(3) . ?
C11 H12 0.9900 . ?
C11 H13 0.9900 . ?
C12 N3 1.51(2) . ?
C12 H14 0.9900 . ?
C12 H15 0.9900 . ?
N3 C13 1.43(2) . ?
N3 H16 1.0000 . ?
C13 C14 1.51(3) . ?
C13 H17 0.9900 . ?
C13 H18 0.9900 . ?
C14 C15 1.56(2) . ?
C14 H19 0.9900 . ?
C14 H20 0.9900 . ?
C15 N4 1.45(2) . ?
C15 H21 0.9900 . ?
C15 H22 0.9900 . ?
N4 C16 1.27(2) . ?
C16 C17 1.43(2) . ?
C16 H23 0.9500 . ?
C17 C22 1.40(2) . ?
C17 C18 1.41(2) . ?
C18 C19 1.38(2) . ?
C18 H24 0.9500 . ?
C19 C20 1.37(2) . ?
C19 I2 2.097(18) . ?
C20 C21 1.36(2) . ?
C20 H25 0.9500 . ?
C21 C22 1.41(2) . ?
C21 H26 0.9500 . ?
C22 O2 1.332(18) . ?
Mn2 O4 1.856(11) . ?
Mn2 O3 1.877(11) . ?
Mn2 N8 2.054(12) . ?
Mn2 N5 2.105(14) . ?
Mn2 N6 2.155(12) . ?
Mn2 N7 2.192(14) . ?
O3 C23 1.347(19) . ?
C23 C24 1.37(2) . ?
C23 C28 1.40(2) . ?
C24 C25 1.41(2) . ?
C24 H27 0.9500 . ?
C25 C26 1.35(3) . ?
C25 H28 0.9500 . ?
C26 C27 1.36(2) . ?
C26 I3 2.10(2) . ?
C27 C28 1.42(2) . ?
C27 H29 0.9500 . ?
C28 C29 1.44(2) . ?
C29 N5 1.28(2) . ?
C29 H30 0.9500 . ?
N5 C30 1.47(2) . ?
C30 C31 1.54(3) . ?
C30 H31 0.9900 . ?
C30 H32 0.9900 . ?
C31 C32 1.47(3) . ?
C31 H33 0.9900 . ?
C31 H34 0.9900 . ?
C32 N6 1.51(2) . ?
C32 H35 0.9900 . ?
C32 H36 0.9900 . ?
N6 C33 1.48(2) . ?
N6 H37 1.0000 . ?
C33 C34 1.53(3) . ?
C33 H38 0.9900 . ?
C33 H39 0.9900 . ?
C34 N7 1.44(2) . ?
C34 H40 0.9900 . ?
C34 H41 0.9900 . ?
N7 C35 1.50(2) . ?
N7 H42 1.0000 . ?
C35 C36 1.52(3) . ?
C35 H43 0.9900 . ?
C35 H44 0.9900 . ?
C36 C37 1.48(2) . ?
C36 H45 0.9900 . ?
C36 H46 0.9900 . ?
C37 N8 1.487(19) . ?
C37 H47 0.9900 . ?
C37 H48 0.9900 . ?
N8 C38 1.278(19) . ?
C38 C39 1.44(2) . ?
C38 H49 0.9500 . ?
C39 C44 1.38(2) . ?
C39 C40 1.41(2) . ?
C40 C41 1.37(2) . ?
C40 H50 0.9500 . ?
C41 C42 1.32(2) . ?
C41 I4 2.126(16) . ?
C42 C43 1.34(2) . ?
C42 H51 0.9500 . ?
C43 C44 1.40(2) . ?
C43 H52 0.9500 . ?
C44 O4 1.357(18) . ?
B1 C45 1.61(2) . ?
B1 C51 1.65(2) . ?
B1 C63 1.66(2) . ?
B1 C57 1.66(3) . ?
C45 C46 1.41(2) . ?
C45 C50 1.41(2) . ?
C46 C47 1.37(2) . ?
C46 H53 0.9500 . ?
C47 C48 1.39(3) . ?
C47 H54 0.9500 . ?
C48 C49 1.37(2) . ?
C48 H55 0.9500 . ?
C49 C50 1.37(2) . ?
C49 H56 0.9500 . ?
C50 H57 0.9500 . ?
C51 C52 1.41(2) . ?
C51 C56 1.42(2) . ?
C52 C53 1.39(2) . ?
C52 H58 0.9500 . ?
C53 C54 1.38(3) . ?
C53 H59 0.9500 . ?
C54 C55 1.39(3) . ?
C54 H60 0.9500 . ?
C55 C56 1.39(2) . ?
C55 H61 0.9500 . ?
C56 H62 0.9500 . ?
C57 C58 1.38(2) . ?
C57 C62 1.39(2) . ?
C58 C59 1.40(3) . ?
C58 H63 0.9500 . ?
C59 C60 1.37(3) . ?
C59 H64 0.9500 . ?
C60 C61 1.33(3) . ?
C60 H65 0.9500 . ?
C61 C62 1.37(2) . ?
C61 H66 0.9500 . ?
C62 H67 0.9500 . ?
C63 C68 1.37(2) . ?
C63 C64 1.43(2) . ?
C64 C65 1.38(2) . ?
C64 H68 0.9500 . ?
C65 C66 1.38(3) . ?
C65 H69 0.9500 . ?
C66 C67 1.36(3) . ?
C66 H70 0.9500 . ?
C67 C68 1.41(2) . ?
C67 H71 0.9500 . ?
C68 H72 0.9500 . ?
B2 C81 1.63(3) . ?
B2 C75 1.65(2) . ?
B2 C87 1.66(3) . ?
B2 C69 1.67(2) . ?
C69 C74 1.37(2) . ?
C69 C70 1.42(2) . ?
C70 C71 1.40(2) . ?
C70 H73 0.9500 . ?
C71 C72 1.44(3) . ?
C71 H74 0.9500 . ?
C72 C73 1.30(3) . ?
C72 H75 0.9500 . ?
C73 C74 1.38(2) . ?
C73 H76 0.9500 . ?
C74 H77 0.9500 . ?
C75 C80 1.38(2) . ?
C75 C76 1.39(2) . ?
C76 C77 1.41(2) . ?
C76 H78 0.9500 . ?
C77 C78 1.35(2) . ?
C77 H79 0.9500 . ?
C78 C79 1.37(2) . ?
C78 H80 0.9500 . ?
C79 C80 1.39(2) . ?
C79 H81 0.9500 . ?
C80 H82 0.9500 . ?
C81 C82 1.39(2) . ?
C81 C86 1.42(2) . ?
C82 C83 1.42(2) . ?
C82 H83 0.9500 . ?
C83 C84 1.35(3) . ?
C83 H84 0.9500 . ?
C84 C85 1.34(3) . ?
C84 H85 0.9500 . ?
C85 C86 1.38(3) . ?
C85 H86 0.9500 . ?
C86 H87 0.9500 . ?
C87 C92 1.35(2) . ?
C87 C88 1.43(2) . ?
C88 C89 1.40(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.38(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.38(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.41(2) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 178.0(5) . . ?
O2 Mn1 N4 88.2(5) . . ?
O1 Mn1 N4 93.5(5) . . ?
O2 Mn1 N1 91.6(5) . . ?
O1 Mn1 N1 86.6(5) . . ?
N4 Mn1 N1 115.0(5) . . ?
O2 Mn1 N2 85.0(5) . . ?
O1 Mn1 N2 93.8(5) . . ?
N4 Mn1 N2 159.6(5) . . ?
N1 Mn1 N2 84.4(5) . . ?
O2 Mn1 N3 94.6(5) . . ?
O1 Mn1 N3 86.8(5) . . ?
N4 Mn1 N3 82.7(5) . . ?
N1 Mn1 N3 161.4(5) . . ?
N2 Mn1 N3 78.8(5) . . ?
C1 O1 Mn1 124.4(9) . . ?
C6 C1 O1 122.6(15) . . ?
C6 C1 C2 118.9(14) . . ?
O1 C1 C2 118.4(14) . . ?
C3 C2 C1 120.4(15) . . ?
C3 C2 H1 119.8 . . ?
C1 C2 H1 119.8 . . ?
C4 C3 C2 121.0(15) . . ?
C4 C3 H2 119.5 . . ?
C2 C3 H2 119.5 . . ?
C3 C4 C5 120.0(14) . . ?
C3 C4 I1 120.8(12) . . ?
C5 C4 I1 119.0(11) . . ?
C4 C5 C6 118.6(14) . . ?
C4 C5 H3 120.7 . . ?
C6 C5 H3 120.7 . . ?
C1 C6 C5 120.8(14) . . ?
C1 C6 C7 122.4(13) . . ?
C5 C6 C7 116.7(13) . . ?
N1 C7 C6 123.5(14) . . ?
N1 C7 H4 118.3 . . ?
C6 C7 H4 118.3 . . ?
C7 N1 C8 118.2(13) . . ?
C7 N1 Mn1 122.4(11) . . ?
C8 N1 Mn1 119.0(9) . . ?
N1 C8 C9 111.0(13) . . ?
N1 C8 H5 109.4 . . ?
C9 C8 H5 109.4 . . ?
N1 C8 H6 109.4 . . ?
C9 C8 H6 109.4 . . ?
H5 C8 H6 108.0 . . ?
C8 C9 C10 114.8(14) . . ?
C8 C9 H7 108.6 . . ?
C10 C9 H7 108.6 . . ?
C8 C9 H8 108.6 . . ?
C10 C9 H8 108.6 . . ?
H7 C9 H8 107.6 . . ?
N2 C10 C9 113.1(13) . . ?
N2 C10 H9 109.0 . . ?
C9 C10 H9 109.0 . . ?
N2 C10 H10 109.0 . . ?
C9 C10 H10 109.0 . . ?
H9 C10 H10 107.8 . . ?
C11 N2 C10 108.7(12) . . ?
C11 N2 Mn1 109.0(10) . . ?
C10 N2 Mn1 117.1(9) . . ?
C11 N2 H11 107.2 . . ?
C10 N2 H11 107.2 . . ?
Mn1 N2 H11 107.2 . . ?
N2 C11 C12 110.6(13) . . ?
N2 C11 H12 109.5 . . ?
C12 C11 H12 109.5 . . ?
N2 C11 H13 109.5 . . ?
C12 C11 H13 109.5 . . ?
H12 C11 H13 108.1 . . ?
C11 C12 N3 111.1(14) . . ?
C11 C12 H14 109.4 . . ?
N3 C12 H14 109.4 . . ?
C11 C12 H15 109.4 . . ?
N3 C12 H15 109.4 . . ?
H14 C12 H15 108.0 . . ?
C13 N3 C12 113.9(15) . . ?
C13 N3 Mn1 116.0(10) . . ?
C12 N3 Mn1 107.4(10) . . ?
C13 N3 H16 106.3 . . ?
C12 N3 H16 106.3 . . ?
Mn1 N3 H16 106.3 . . ?
N3 C13 C14 114.7(18) . . ?
N3 C13 H17 108.6 . . ?
C14 C13 H17 108.6 . . ?
N3 C13 H18 108.6 . . ?
C14 C13 H18 108.6 . . ?
H17 C13 H18 107.6 . . ?
C13 C14 C15 113.5(16) . . ?
C13 C14 H19 108.9 . . ?
C15 C14 H19 108.9 . . ?
C13 C14 H20 108.9 . . ?
C15 C14 H20 108.9 . . ?
H19 C14 H20 107.7 . . ?
N4 C15 C14 110.6(14) . . ?
N4 C15 H21 109.5 . . ?
C14 C15 H21 109.5 . . ?
N4 C15 H22 109.5 . . ?
C14 C15 H22 109.5 . . ?
H21 C15 H22 108.1 . . ?
C16 N4 C15 118.6(15) . . ?
C16 N4 Mn1 121.9(11) . . ?
C15 N4 Mn1 118.6(11) . . ?
N4 C16 C17 127.7(16) . . ?
N4 C16 H23 116.2 . . ?
C17 C16 H23 116.2 . . ?
C22 C17 C18 118.9(15) . . ?
C22 C17 C16 120.7(15) . . ?
C18 C17 C16 120.2(15) . . ?
C19 C18 C17 121.3(15) . . ?
C19 C18 H24 119.4 . . ?
C17 C18 H24 119.4 . . ?
C20 C19 C18 119.1(16) . . ?
C20 C19 I2 121.9(14) . . ?
C18 C19 I2 118.9(13) . . ?
C21 C20 C19 121.1(17) . . ?
C21 C20 H25 119.5 . . ?
C19 C20 H25 119.5 . . ?
C20 C21 C22 121.8(16) . . ?
C20 C21 H26 119.1 . . ?
C22 C21 H26 119.1 . . ?
O2 C22 C17 122.7(14) . . ?
O2 C22 C21 119.5(14) . . ?
C17 C22 C21 117.7(15) . . ?
C22 O2 Mn1 127.9(9) . . ?
O4 Mn2 O3 177.9(4) . . ?
O4 Mn2 N8 89.0(5) . . ?
O3 Mn2 N8 93.0(5) . . ?
O4 Mn2 N5 92.2(5) . . ?
O3 Mn2 N5 86.5(5) . . ?
N8 Mn2 N5 106.6(5) . . ?
O4 Mn2 N6 86.5(5) . . ?
O3 Mn2 N6 91.8(5) . . ?
N8 Mn2 N6 166.6(5) . . ?
N5 Mn2 N6 86.2(6) . . ?
O4 Mn2 N7 94.2(5) . . ?
O3 Mn2 N7 86.7(5) . . ?
N8 Mn2 N7 86.1(5) . . ?
N5 Mn2 N7 165.9(5) . . ?
N6 Mn2 N7 81.7(5) . . ?
C23 O3 Mn2 123.7(10) . . ?
O3 C23 C24 118.2(15) . . ?
O3 C23 C28 121.8(14) . . ?
C24 C23 C28 120.0(16) . . ?
C23 C24 C25 120.6(17) . . ?
C23 C24 H27 119.7 . . ?
C25 C24 H27 119.7 . . ?
C26 C25 C24 118.9(18) . . ?
C26 C25 H28 120.5 . . ?
C24 C25 H28 120.5 . . ?
C25 C26 C27 122.0(19) . . ?
C25 C26 I3 118.4(14) . . ?
C27 C26 I3 119.6(15) . . ?
C26 C27 C28 120.1(17) . . ?
C26 C27 H29 119.9 . . ?
C28 C27 H29 119.9 . . ?
C23 C28 C27 118.1(15) . . ?
C23 C28 C29 121.4(16) . . ?
C27 C28 C29 120.4(15) . . ?
N5 C29 C28 125.4(17) . . ?
N5 C29 H30 117.3 . . ?
C28 C29 H30 117.3 . . ?
C29 N5 C30 119.6(16) . . ?
C29 N5 Mn2 121.2(13) . . ?
C30 N5 Mn2 118.8(11) . . ?
N5 C30 C31 108.8(15) . . ?
N5 C30 H31 109.9 . . ?
C31 C30 H31 109.9 . . ?
N5 C30 H32 109.9 . . ?
C31 C30 H32 109.9 . . ?
H31 C30 H32 108.3 . . ?
C32 C31 C30 116.4(15) . . ?
C32 C31 H33 108.2 . . ?
C30 C31 H33 108.2 . . ?
C32 C31 H34 108.2 . . ?
C30 C31 H34 108.2 . . ?
H33 C31 H34 107.3 . . ?
C31 C32 N6 113.5(15) . . ?
C31 C32 H35 108.9 . . ?
N6 C32 H35 108.9 . . ?
C31 C32 H36 108.9 . . ?
N6 C32 H36 108.9 . . ?
H35 C32 H36 107.7 . . ?
C33 N6 C32 112.7(14) . . ?
C33 N6 Mn2 107.5(10) . . ?
C32 N6 Mn2 115.9(10) . . ?
C33 N6 H37 106.7 . . ?
C32 N6 H37 106.7 . . ?
Mn2 N6 H37 106.7 . . ?
N6 C33 C34 108.1(14) . . ?
N6 C33 H38 110.1 . . ?
C34 C33 H38 110.1 . . ?
N6 C33 H39 110.1 . . ?
C34 C33 H39 110.1 . . ?
H38 C33 H39 108.4 . . ?
N7 C34 C33 110.7(16) . . ?
N7 C34 H40 109.5 . . ?
C33 C34 H40 109.5 . . ?
N7 C34 H41 109.5 . . ?
C33 C34 H41 109.5 . . ?
H40 C34 H41 108.1 . . ?
C34 N7 C35 112.1(14) . . ?
C34 N7 Mn2 105.8(10) . . ?
C35 N7 Mn2 116.5(10) . . ?
C34 N7 H42 107.4 . . ?
C35 N7 H42 107.4 . . ?
Mn2 N7 H42 107.4 . . ?
N7 C35 C36 112.5(15) . . ?
N7 C35 H43 109.1 . . ?
C36 C35 H43 109.1 . . ?
N7 C35 H44 109.1 . . ?
C36 C35 H44 109.1 . . ?
H43 C35 H44 107.8 . . ?
C37 C36 C35 115.6(14) . . ?
C37 C36 H45 108.4 . . ?
C35 C36 H45 108.4 . . ?
C37 C36 H46 108.4 . . ?
C35 C36 H46 108.4 . . ?
H45 C36 H46 107.4 . . ?
C36 C37 N8 110.4(14) . . ?
C36 C37 H47 109.6 . . ?
N8 C37 H47 109.6 . . ?
C36 C37 H48 109.6 . . ?
N8 C37 H48 109.6 . . ?
H47 C37 H48 108.1 . . ?
C38 N8 C37 117.6(13) . . ?
C38 N8 Mn2 123.2(11) . . ?
C37 N8 Mn2 118.1(10) . . ?
N8 C38 C39 125.5(13) . . ?
N8 C38 H49 117.2 . . ?
C39 C38 H49 117.2 . . ?
C44 C39 C40 118.9(15) . . ?
C44 C39 C38 122.5(14) . . ?
C40 C39 C38 118.6(13) . . ?
C41 C40 C39 119.3(14) . . ?
C41 C40 H50 120.3 . . ?
C39 C40 H50 120.3 . . ?
C42 C41 C40 120.7(16) . . ?
C42 C41 I4 121.5(13) . . ?
C40 C41 I4 117.7(12) . . ?
C41 C42 C43 121.9(17) . . ?
C41 C42 H51 119.0 . . ?
C43 C42 H51 119.0 . . ?
C42 C43 C44 120.2(16) . . ?
C42 C43 H52 119.9 . . ?
C44 C43 H52 119.9 . . ?
O4 C44 C39 122.7(14) . . ?
O4 C44 C43 118.0(14) . . ?
C39 C44 C43 118.8(15) . . ?
C44 O4 Mn2 125.3(9) . . ?
C45 B1 C51 111.0(13) . . ?
C45 B1 C63 107.6(12) . . ?
C51 B1 C63 109.4(13) . . ?
C45 B1 C57 107.6(13) . . ?
C51 B1 C57 108.9(12) . . ?
C63 B1 C57 112.4(13) . . ?
C46 C45 C50 112.8(15) . . ?
C46 C45 B1 123.0(15) . . ?
C50 C45 B1 124.0(14) . . ?
C47 C46 C45 124.6(17) . . ?
C47 C46 H53 117.7 . . ?
C45 C46 H53 117.7 . . ?
C46 C47 C48 120.2(16) . . ?
C46 C47 H54 119.9 . . ?
C48 C47 H54 119.9 . . ?
C49 C48 C47 117.4(16) . . ?
C49 C48 H55 121.3 . . ?
C47 C48 H55 121.3 . . ?
C50 C49 C48 122.1(18) . . ?
C50 C49 H56 118.9 . . ?
C48 C49 H56 118.9 . . ?
C49 C50 C45 123.0(17) . . ?
C49 C50 H57 118.5 . . ?
C45 C50 H57 118.5 . . ?
C52 C51 C56 115.9(15) . . ?
C52 C51 B1 123.3(16) . . ?
C56 C51 B1 120.7(14) . . ?
C53 C52 C51 122.6(18) . . ?
C53 C52 H58 118.7 . . ?
C51 C52 H58 118.7 . . ?
C54 C53 C52 119.0(18) . . ?
C54 C53 H59 120.5 . . ?
C52 C53 H59 120.5 . . ?
C53 C54 C55 120.9(18) . . ?
C53 C54 H60 119.6 . . ?
C55 C54 H60 119.6 . . ?
C56 C55 C54 120(2) . . ?
C56 C55 H61 120.2 . . ?
C54 C55 H61 120.2 . . ?
C55 C56 C51 121.8(18) . . ?
C55 C56 H62 119.1 . . ?
C51 C56 H62 119.1 . . ?
C58 C57 C62 111.6(17) . . ?
C58 C57 B1 122.4(15) . . ?
C62 C57 B1 125.9(16) . . ?
C57 C58 C59 124.7(19) . . ?
C57 C58 H63 117.6 . . ?
C59 C58 H63 117.6 . . ?
C60 C59 C58 119.2(19) . . ?
C60 C59 H64 120.4 . . ?
C58 C59 H64 120.4 . . ?
C61 C60 C59 118.4(18) . . ?
C61 C60 H65 120.8 . . ?
C59 C60 H65 120.8 . . ?
C60 C61 C62 121.3(18) . . ?
C60 C61 H66 119.4 . . ?
C62 C61 H66 119.4 . . ?
C61 C62 C57 124.7(18) . . ?
C61 C62 H67 117.6 . . ?
C57 C62 H67 117.6 . . ?
C68 C63 C64 114.0(15) . . ?
C68 C63 B1 122.7(14) . . ?
C64 C63 B1 123.0(14) . . ?
C65 C64 C63 123.9(16) . . ?
C65 C64 H68 118.0 . . ?
C63 C64 H68 118.0 . . ?
C66 C65 C64 117.8(17) . . ?
C66 C65 H69 121.1 . . ?
C64 C65 H69 121.1 . . ?
C67 C66 C65 121.9(18) . . ?
C67 C66 H70 119.0 . . ?
C65 C66 H70 119.0 . . ?
C66 C67 C68 118.3(17) . . ?
C66 C67 H71 120.9 . . ?
C68 C67 H71 120.9 . . ?
C63 C68 C67 123.9(16) . . ?
C63 C68 H72 118.1 . . ?
C67 C68 H72 118.1 . . ?
C81 B2 C75 110.7(14) . . ?
C81 B2 C87 112.9(13) . . ?
C75 B2 C87 106.3(13) . . ?
C81 B2 C69 107.4(13) . . ?
C75 B2 C69 109.6(12) . . ?
C87 B2 C69 110.0(14) . . ?
C74 C69 C70 113.8(16) . . ?
C74 C69 B2 125.1(15) . . ?
C70 C69 B2 121.1(15) . . ?
C71 C70 C69 120.1(18) . . ?
C71 C70 H73 119.9 . . ?
C69 C70 H73 119.9 . . ?
C70 C71 C72 121.8(19) . . ?
C70 C71 H74 119.1 . . ?
C72 C71 H74 119.1 . . ?
C73 C72 C71 116.5(17) . . ?
C73 C72 H75 121.7 . . ?
C71 C72 H75 121.7 . . ?
C72 C73 C74 122(2) . . ?
C72 C73 H76 119.0 . . ?
C74 C73 H76 119.0 . . ?
C69 C74 C73 125.6(18) . . ?
C69 C74 H77 117.2 . . ?
C73 C74 H77 117.2 . . ?
C80 C75 C76 116.6(15) . . ?
C80 C75 B2 121.9(15) . . ?
C76 C75 B2 121.5(15) . . ?
C75 C76 C77 119.9(16) . . ?
C75 C76 H78 120.1 . . ?
C77 C76 H78 120.1 . . ?
C78 C77 C76 123.1(17) . . ?
C78 C77 H79 118.4 . . ?
C76 C77 H79 118.4 . . ?
C77 C78 C79 116.3(16) . . ?
C77 C78 H80 121.9 . . ?
C79 C78 H80 121.9 . . ?
C78 C79 C80 122.3(18) . . ?
C78 C79 H81 118.9 . . ?
C80 C79 H81 118.9 . . ?
C75 C80 C79 121.8(17) . . ?
C75 C80 H82 119.1 . . ?
C79 C80 H82 119.1 . . ?
C82 C81 C86 114.3(17) . . ?
C82 C81 B2 123.6(15) . . ?
C86 C81 B2 122.0(16) . . ?
C81 C82 C83 122.5(18) . . ?
C81 C82 H83 118.8 . . ?
C83 C82 H83 118.8 . . ?
C84 C83 C82 119.7(18) . . ?
C84 C83 H84 120.1 . . ?
C82 C83 H84 120.1 . . ?
C85 C84 C83 119.6(17) . . ?
C85 C84 H85 120.2 . . ?
C83 C84 H85 120.2 . . ?
C84 C85 C86 122.1(18) . . ?
C84 C85 H86 118.9 . . ?
C86 C85 H86 118.9 . . ?
C85 C86 C81 121.6(19) . . ?
C85 C86 H87 119.2 . . ?
C81 C86 H87 119.2 . . ?
C92 C87 C88 116.1(15) . . ?
C92 C87 B2 124.0(13) . . ?
C88 C87 B2 119.6(15) . . ?
C89 C88 C87 119.7(17) . . ?
C89 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C90 C89 C88 121.8(16) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 H89 119.1 . . ?
C91 C90 C89 119.1(18) . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
C90 C91 C92 118.1(18) . . ?
C90 C91 H91 120.9 . . ?
C92 C91 H91 120.9 . . ?
C87 C92 C91 125.0(16) . . ?
C87 C92 H92 117.5 . . ?
C91 C92 H92 117.5 . . ?

_refine_diff_density_max         2.345
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_5-tBu_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2277427'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 Mn N4 O2, C24 H20 B, C2 H6 O'
_chemical_formula_sum            'C56 H70 B Mn N4 O3'
_chemical_formula_weight         912.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.558(7)
_cell_length_b                   15.762(8)
_cell_length_c                   22.943(11)
_cell_angle_alpha                75.810(13)
_cell_angle_beta                 73.581(12)
_cell_angle_gamma                75.739(13)
_cell_volume                     5136(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23931
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.157
_cell_measurement_theta_min      2.105
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40032
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.157
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      109.85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15984
_reflns_number_total             23931
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.051
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         23931
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.2096
_refine_ls_R_factor_gt           0.1688
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1171P)²+95.4314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4158
_refine_ls_wR_factor_ref         0.4371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 C1, C3, C2, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4.a Riding coordinates:
 O5(H5)
4.b Ternary CH refined with riding coordinates:
 N7(H7A), N8(H8A), N2(H2), N3(H3)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C18(H18A,H18B), C17(H17A,H17B), C48(H48A,
 H48B), C13(H13A,H13B), C14(H14A,H14B), C47(H47A,H47B), C49(H49A,H49B),
 C19(H19A,H19B), C44(H44A,H44B), C45(H45A,H45B), C43(H43A,H43B), C46(H46A,H46B),
  C42(H42A,H42B), C12(H12A,H12B), C110(H11F,H11G), C112(H11D,H11E)
4.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C66(H66), C7(H7), C40(H40), C72(H72), C20(H20), C25(H25), C23(H23),
 C41(H41), C6(H6), C88(H88), C54(H54), C52(H52), C50(H50), C11(H11), C89(H89),
 C74(H74), C96(H96), C108(H108), C8(H8), C104(H104), C68(H68), C84(H84),
 C61(H61), C83(H83), C71(H71), C86(H86), C107(H107), C85(H85), C62(H62),
 C55(H55), C102(H102), C92(H92), C101(H101), C87(H87), C78(H78), C105(H105),
 C106(H106), C64(H64), C37(H37), C63(H63), C81(H81), C36(H36), C70(H70),
 C100(H100), C82(H82), C80(H80), C93(H93), C98(H98), C75(H75), C77(H77),
 C99(H99), C94(H94), C69(H69), C95(H95), C76(H76)
4.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C58(H58A,H58B,H58C), C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C3(H3A,
 H3B,H3C), C59(H59A,H59B,H59C), C111(H11A,H11B,H11C), C2(H2A,H2B,H2C), C60(H60A,
 H60B,H60C), C1(H1A,H1B,H1C), C109(H10A,H10B,H10C)
4.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.05156(8) -0.11880(8) 0.24681(5) 0.0180(3) Uani 1 1 d . . . . .
Mn2 Mn 0.64068(8) 0.45428(8) 0.24808(5) 0.0199(3) Uani 1 1 d . . . . .
O1 O 0.5882(4) 0.4520(4) 0.3331(2) 0.0210(11) Uani 1 1 d . . . . .
O3 O 0.0448(4) -0.1635(4) 0.3318(2) 0.0220(12) Uani 1 1 d . . . . .
O4 O 0.0586(4) -0.0707(4) 0.1618(2) 0.0217(12) Uani 1 1 d . . . . .
O2 O 0.6918(4) 0.4527(4) 0.1633(2) 0.0250(12) Uani 1 1 d . . . . .
N6 N 0.5085(4) 0.4977(5) 0.2334(3) 0.0198(13) Uani 1 1 d . . . . .
N7 N 0.6461(5) 0.6009(5) 0.2260(3) 0.0237(14) Uani 1 1 d . . . . .
H7A H 0.609696 0.626858 0.263151 0.028 Uiso 1 1 calc R U . . .
N5 N 0.6750(5) 0.3127(4) 0.2646(3) 0.0224(14) Uani 1 1 d . . . . .
N8 N 0.7740(5) 0.4464(5) 0.2651(3) 0.0259(15) Uani 1 1 d . . . . .
H8A H 0.820730 0.430081 0.227505 0.031 Uiso 1 1 calc R U . . .
N1 N 0.1946(4) -0.1520(5) 0.2319(3) 0.0201(13) Uani 1 1 d . . . . .
N4 N 0.0028(5) 0.0134(5) 0.2621(3) 0.0214(14) Uani 1 1 d . . . . .
N2 N 0.0647(5) -0.2546(5) 0.2268(3) 0.0247(15) Uani 1 1 d . . . . .
H2 H 0.077249 -0.298977 0.264338 0.030 Uiso 1 1 calc R U . . .
N3 N -0.0953(5) -0.1259(5) 0.2658(4) 0.0278(16) Uani 1 1 d . . . . .
H3 H -0.117181 -0.091936 0.228157 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1326(6) 0.1470(6) 0.1265(4) 0.0233(16) Uani 1 1 d . . . . .
H24 H 0.127153 0.194751 0.146632 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0955(5) 0.0012(5) 0.1325(3) 0.0206(16) Uani 1 1 d . . . . .
C103 C 0.6766(5) 0.9353(5) 0.2079(3) 0.0195(15) Uani 1 1 d . . . . .
C56 C 0.5142(5) 0.4162(6) 0.3639(4) 0.0226(16) Uani 1 1 d . . . . .
C26 C 0.1832(6) 0.1511(6) 0.0643(4) 0.0257(17) Uani 1 1 d . . . . .
C65 C 0.0951(6) 0.4788(5) 0.2919(4) 0.0216(16) Uani 1 1 d . . . . .
C67 C 0.0464(5) 0.4230(5) 0.2038(4) 0.0221(16) Uani 1 1 d . . . . .
C10 C 0.0981(5) -0.1426(5) 0.3625(4) 0.0210(16) Uani 1 1 d . . . . .
C16 C -0.1001(6) -0.2203(6) 0.2715(4) 0.0278(18) Uani 1 1 d . . . . .
H16A H -0.160798 -0.224163 0.267688 0.033 Uiso 1 1 calc R U . . .
H16B H -0.091978 -0.254189 0.312694 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4421(6) 0.4194(6) 0.3366(4) 0.0231(16) Uani 1 1 d . . . . .
C66 C 0.1631(6) 0.5130(6) 0.3025(4) 0.0289(18) Uani 1 1 d . . . . .
H66 H 0.224283 0.495352 0.280671 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0258(6) -0.2606(7) 0.2210(5) 0.0305(19) Uani 1 1 d . . . . .
H15A H -0.028957 -0.323759 0.224876 0.037 Uiso 1 1 calc R U . . .
H15B H -0.035149 -0.228059 0.179827 0.037 Uiso 1 1 calc R U . . .
C79 C 0.2231(6) 0.3942(6) 0.2092(4) 0.0240(17) Uani 1 1 d . . . . .
C90 C 0.5650(6) 0.8291(6) 0.2941(3) 0.0213(16) Uani 1 1 d . . . . .
C7 C 0.0615(6) -0.1332(6) 0.4250(4) 0.0274(18) Uani 1 1 d . . . . .
H7 H 0.000839 -0.141455 0.444671 0.033 Uiso 1 1 calc R U . . .
C53 C 0.3610(6) 0.3329(6) 0.4328(4) 0.0267(18) Uani 1 1 d . . . . .
C18 C -0.1578(5) 0.0111(6) 0.3136(4) 0.0260(18) Uani 1 1 d . . . . .
H18A H -0.208083 0.034288 0.346673 0.031 Uiso 1 1 calc R U . . .
H18B H -0.171043 0.043816 0.273441 0.031 Uiso 1 1 calc R U . . .
C40 C 0.6400(6) 0.2554(6) 0.1298(4) 0.0248(17) Uani 1 1 d . . . . .
H40 H 0.632677 0.196387 0.149850 0.030 Uiso 1 1 calc R U . . .
C72 C 0.0065(6) 0.3581(6) 0.1934(4) 0.0277(18) Uani 1 1 d . . . . .
H72 H 0.015217 0.299839 0.217757 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0317(6) 0.0795(5) 0.2219(4) 0.0240(17) Uani 1 1 d . . . . .
H20 H 0.014228 0.136494 0.233313 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1836(6) 0.0792(6) 0.0369(4) 0.0292(19) Uani 1 1 d . . . . .
H25 H 0.213962 0.080215 -0.005370 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1422(6) 0.0083(6) 0.0689(4) 0.0235(17) Uani 1 1 d . . . . .
H23 H 0.144815 -0.037566 0.047840 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2035(6) -0.0993(6) 0.4312(4) 0.0269(18) Uani 1 1 d . . . . .
C38 C 0.6749(6) 0.3972(6) 0.1344(4) 0.0236(17) Uani 1 1 d . . . . .
C41 C 0.6743(6) 0.2673(6) 0.2257(4) 0.0250(17) Uani 1 1 d . . . . .
H41 H 0.684055 0.204158 0.237277 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1136(6) -0.1120(6) 0.4579(3) 0.0251(17) Uani 1 1 d . . . . .
H6 H 0.087348 -0.105961 0.499772 0.030 Uiso 1 1 calc R U . . .
C88 C 0.4882(6) 0.7901(6) 0.3047(4) 0.0279(18) Uani 1 1 d . . . . .
H88 H 0.441008 0.821897 0.284493 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4315(6) 0.3335(6) 0.4592(4) 0.0306(19) Uani 1 1 d . . . . .
H54 H 0.428567 0.304654 0.501079 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0895(5) 0.0729(6) 0.1601(3) 0.0211(16) Uani 1 1 d . . . . .
C35 C 0.6315(6) 0.2839(6) 0.0685(4) 0.0269(18) Uani 1 1 d . . . . .
C52 C 0.3667(6) 0.3798(6) 0.3711(4) 0.0274(18) Uani 1 1 d . . . . .
H52 H 0.318062 0.384799 0.352344 0.033 Uiso 1 1 calc R U . . .
C50 C 0.4397(6) 0.4724(6) 0.2740(4) 0.0249(17) Uani 1 1 d . . . . .
H50 H 0.382489 0.488980 0.263147 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1887(5) -0.1312(6) 0.3352(4) 0.0241(17) Uani 1 1 d . . . . .
C11 C 0.2353(5) -0.1497(6) 0.2733(4) 0.0250(17) Uani 1 1 d . . . . .
H11 H 0.300130 -0.160726 0.262730 0.030 Uiso 1 1 calc R U . . .
C89 C 0.6331(6) 0.7742(6) 0.3250(4) 0.0248(17) Uani 1 1 d . . . . .
H89 H 0.687640 0.795104 0.319753 0.030 Uiso 1 1 calc R U . . .
C91 C 0.5519(6) 0.9990(6) 0.3038(4) 0.0258(17) Uani 1 1 d . . . . .
C17 C -0.1579(6) -0.0882(6) 0.3191(4) 0.0313(19) Uani 1 1 d . . . . .
H17A H -0.139760 -0.122180 0.357602 0.038 Uiso 1 1 calc R U . . .
H17B H -0.220617 -0.095336 0.322380 0.038 Uiso 1 1 calc R U . . .
C48 C 0.5109(6) 0.6539(6) 0.1787(4) 0.0276(18) Uani 1 1 d . . . . .
H48A H 0.488439 0.699928 0.145638 0.033 Uiso 1 1 calc R U . . .
H48B H 0.475379 0.670448 0.218858 0.033 Uiso 1 1 calc R U . . .
C74 C 0.0448(6) 0.2973(7) 0.3586(4) 0.033(2) Uani 1 1 d . . . . .
H74 H 0.015993 0.350789 0.373726 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2329(6) -0.2791(6) 0.1795(4) 0.0286(19) Uani 1 1 d . . . . .
H13A H 0.242209 -0.317086 0.219340 0.034 Uiso 1 1 calc R U . . .
H13B H 0.278656 -0.306009 0.145938 0.034 Uiso 1 1 calc R U . . .
C73 C 0.1029(6) 0.3035(6) 0.2988(4) 0.0265(18) Uani 1 1 d . . . . .
C96 C 0.5209(7) 1.0930(6) 0.2874(4) 0.033(2) Uani 1 1 d . . . . .
H96 H 0.507016 1.116551 0.248168 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1376(6) -0.2799(7) 0.1737(4) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.125983 -0.238138 0.135502 0.038 Uiso 1 1 calc R U . . .
H14B H 0.135591 -0.340369 0.169476 0.038 Uiso 1 1 calc R U . . .
C39 C 0.6589(6) 0.3095(5) 0.1629(3) 0.0224(16) Uani 1 1 d . . . . .
C108 C 0.7183(6) 1.0100(6) 0.1949(4) 0.0263(17) Uani 1 1 d . . . . .
H108 H 0.689747 1.057013 0.217243 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2402(6) -0.1126(6) 0.3708(4) 0.0265(18) Uani 1 1 d . . . . .
H8 H 0.302460 -0.109047 0.352640 0.032 Uiso 1 1 calc R U . . .
C104 C 0.7265(6) 0.8671(6) 0.1766(4) 0.0271(18) Uani 1 1 d . . . . .
H104 H 0.703576 0.813649 0.185041 0.032 Uiso 1 1 calc R U . . .
C47 C 0.6108(6) 0.6555(6) 0.1717(4) 0.0290(18) Uani 1 1 d . . . . .
H47A H 0.647860 0.632670 0.133979 0.035 Uiso 1 1 calc R U . . .
H47B H 0.617856 0.717833 0.166472 0.035 Uiso 1 1 calc R U . . .
C97 C 0.4967(6) 0.9610(6) 0.2101(4) 0.0252(17) Uani 1 1 d . . . . .
C49 C 0.4918(6) 0.5647(6) 0.1759(4) 0.0266(18) Uani 1 1 d . . . . .
H49A H 0.427817 0.571982 0.173491 0.032 Uiso 1 1 calc R U . . .
H49B H 0.532425 0.543132 0.138524 0.032 Uiso 1 1 calc R U . . .
C68 C 0.0256(6) 0.5096(7) 0.1685(4) 0.032(2) Uani 1 1 d . . . . .
H68 H 0.048468 0.556776 0.174208 0.038 Uiso 1 1 calc R U . . .
B1 B 0.1162(6) 0.3992(6) 0.2513(4) 0.0208(18) Uani 1 1 d . . . . .
C84 C 0.2964(6) 0.3390(7) 0.2327(5) 0.035(2) Uani 1 1 d . . . . .
H84 H 0.283324 0.300844 0.271884 0.042 Uiso 1 1 calc R U . . .
C61 C 0.1465(8) 0.5714(7) 0.3431(5) 0.040(2) Uani 1 1 d . . . . .
H61 H 0.195591 0.591596 0.349004 0.048 Uiso 1 1 calc R U . . .
C19 C -0.0685(6) 0.0317(6) 0.3181(4) 0.0273(18) Uani 1 1 d . . . . .
H19A H -0.077531 0.094941 0.321323 0.033 Uiso 1 1 calc R U . . .
H19B H -0.049631 -0.006066 0.355491 0.033 Uiso 1 1 calc R U . . .
C83 C 0.3873(6) 0.3378(7) 0.2012(5) 0.040(2) Uani 1 1 d . . . . .
H83 H 0.434766 0.299146 0.218592 0.048 Uiso 1 1 calc R U . . .
C44 C 0.8003(7) 0.3795(6) 0.3205(4) 0.032(2) Uani 1 1 d . . . . .
H44A H 0.756854 0.394852 0.358906 0.038 Uiso 1 1 calc R U . . .
H44B H 0.861935 0.383675 0.322364 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6047(7) 0.2265(6) 0.0336(4) 0.0304(19) Uani 1 1 d . . . . .
C71 C -0.0450(7) 0.3748(8) 0.1492(5) 0.038(2) Uani 1 1 d . . . . .
H71 H -0.068127 0.328400 0.142544 0.046 Uiso 1 1 calc R U . . .
C86 C 0.6229(7) 0.6911(6) 0.3627(4) 0.031(2) Uani 1 1 d . . . . .
H86 H 0.670849 0.656612 0.381370 0.038 Uiso 1 1 calc R U . . .
B2 B 0.5721(6) 0.9309(6) 0.2550(4) 0.0223(18) Uani 1 1 d . . . . .
C107 C 0.7999(6) 1.0174(7) 0.1507(4) 0.032(2) Uani 1 1 d . . . . .
H107 H 0.823453 1.070522 0.141583 0.038 Uiso 1 1 calc R U . . .
C45 C 0.7823(6) 0.5367(6) 0.2693(5) 0.035(2) Uani 1 1 d . . . . .
H45A H 0.847179 0.538918 0.263956 0.042 Uiso 1 1 calc R U . . .
H45B H 0.747987 0.550423 0.310438 0.042 Uiso 1 1 calc R U . . .
C85 C 0.5428(8) 0.6580(7) 0.3734(4) 0.038(2) Uani 1 1 d . . . . .
H85 H 0.534325 0.603031 0.400664 0.046 Uiso 1 1 calc R U . . .
C62 C 0.0571(8) 0.5998(8) 0.3749(5) 0.044(3) Uani 1 1 d . . . . .
H62 H 0.044256 0.639438 0.402812 0.052 Uiso 1 1 calc R U . . .
C55 C 0.5054(6) 0.3741(7) 0.4274(4) 0.0295(19) Uani 1 1 d . . . . .
H55 H 0.550565 0.373942 0.448002 0.035 Uiso 1 1 calc R U . . .
C102 C 0.5176(7) 0.9336(7) 0.1532(5) 0.037(2) Uani 1 1 d . . . . .
H102 H 0.577184 0.901713 0.138551 0.045 Uiso 1 1 calc R U . . .
C92 C 0.5720(6) 0.9708(7) 0.3627(5) 0.034(2) Uani 1 1 d . . . . .
H92 H 0.593494 0.909122 0.376061 0.040 Uiso 1 1 calc R U . . .
C101 C 0.4530(8) 0.9517(7) 0.1169(5) 0.040(2) Uani 1 1 d . . . . .
H101 H 0.469836 0.933308 0.078103 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8003(6) 0.2840(6) 0.3170(4) 0.032(2) Uani 1 1 d . . . . .
H43A H 0.841588 0.270660 0.277428 0.039 Uiso 1 1 calc R U . . .
H43B H 0.826127 0.243216 0.350830 0.039 Uiso 1 1 calc R U . . .
C87 C 0.4771(8) 0.7080(7) 0.3429(4) 0.040(2) Uani 1 1 d . . . . .
H87 H 0.423180 0.686172 0.348052 0.048 Uiso 1 1 calc R U . . .
C46 C 0.7429(6) 0.6060(7) 0.2175(5) 0.035(2) Uani 1 1 d . . . . .
H46A H 0.747229 0.666784 0.219714 0.042 Uiso 1 1 calc R U . . .
H46B H 0.778672 0.593361 0.176426 0.042 Uiso 1 1 calc R U . . .
C78 C 0.1452(7) 0.2201(6) 0.2806(5) 0.035(2) Uani 1 1 d . . . . .
H78 H 0.185974 0.220037 0.240997 0.042 Uiso 1 1 calc R U . . .
C105 C 0.8099(6) 0.8742(7) 0.1326(4) 0.036(2) Uani 1 1 d . . . . .
H105 H 0.840902 0.826433 0.111533 0.043 Uiso 1 1 calc R U . . .
C42 C 0.7076(7) 0.2631(6) 0.3217(4) 0.0297(19) Uani 1 1 d . . . . .
H42A H 0.713059 0.198177 0.325275 0.036 Uiso 1 1 calc R U . . .
H42B H 0.663151 0.281447 0.358894 0.036 Uiso 1 1 calc R U . . .
C106 C 0.8467(6) 0.9489(7) 0.1200(4) 0.034(2) Uani 1 1 d . . . . .
H106 H 0.903274 0.953294 0.090710 0.041 Uiso 1 1 calc R U . . .
C64 C 0.0055(6) 0.5113(6) 0.3241(4) 0.0298(19) Uani 1 1 d . . . . .
H64 H -0.044037 0.492834 0.317308 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2330(6) 0.2283(7) 0.0291(4) 0.031(2) Uani 1 1 d . . . . .
C37 C 0.6730(7) 0.4248(7) 0.0706(4) 0.033(2) Uani 1 1 d . . . . .
H37 H 0.686508 0.481483 0.048994 0.039 Uiso 1 1 calc R U . . .
C63 C -0.0133(8) 0.5686(7) 0.3647(4) 0.039(2) Uani 1 1 d . . . . .
H63 H -0.074618 0.587057 0.386083 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2499(5) -0.1874(6) 0.1763(4) 0.0268(18) Uani 1 1 d . . . . .
H12A H 0.315430 -0.190949 0.173254 0.032 Uiso 1 1 calc R U . . .
H12B H 0.233998 -0.146663 0.138949 0.032 Uiso 1 1 calc R U . . .
C81 C 0.3377(8) 0.4482(8) 0.1185(5) 0.047(3) Uani 1 1 d . . . . .
H81 H 0.350644 0.485665 0.079096 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6518(7) 0.3701(7) 0.0395(4) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.650825 0.391022 -0.002891 0.040 Uiso 1 1 calc R U . . .
C70 C -0.0615(7) 0.4608(8) 0.1153(5) 0.042(3) Uani 1 1 d . . . . .
H70 H -0.096166 0.473619 0.085032 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2614(7) -0.0781(8) 0.4680(4) 0.037(2) Uani 1 1 d . . . . .
C100 C 0.3655(7) 0.9964(8) 0.1380(5) 0.042(3) Uani 1 1 d . . . . .
H100 H 0.320954 1.006902 0.114686 0.051 Uiso 1 1 calc R U . . .
C82 C 0.4085(7) 0.3947(8) 0.1427(5) 0.043(3) Uani 1 1 d . . . . .
H82 H 0.470090 0.395685 0.120769 0.051 Uiso 1 1 calc R U . . .
C80 C 0.2470(7) 0.4484(7) 0.1510(5) 0.037(2) Uani 1 1 d . . . . .
H80 H 0.199859 0.486608 0.133059 0.044 Uiso 1 1 calc R U . . .
C93 C 0.5616(7) 1.0293(8) 0.4019(5) 0.043(3) Uani 1 1 d . . . . .
H93 H 0.575775 1.006919 0.441216 0.052 Uiso 1 1 calc R U . . .
C98 C 0.4071(6) 1.0064(7) 0.2299(4) 0.033(2) Uani 1 1 d . . . . .
H98 H 0.389193 1.024554 0.268828 0.039 Uiso 1 1 calc R U . . .
C75 C 0.0276(8) 0.2166(8) 0.3965(6) 0.050(3) Uani 1 1 d . . . . .
H75 H -0.014651 0.216577 0.435597 0.060 Uiso 1 1 calc R U . . .
C57 C 0.2788(7) 0.2880(7) 0.4677(4) 0.035(2) Uani 1 1 d . . . . .
C77 C 0.1299(8) 0.1377(7) 0.3184(5) 0.044(3) Uani 1 1 d . . . . .
H77 H 0.158503 0.083700 0.303862 0.053 Uiso 1 1 calc R U . . .
C99 C 0.3436(7) 1.0256(8) 0.1937(5) 0.048(3) Uani 1 1 d . . . . .
H99 H 0.284458 1.059122 0.207380 0.057 Uiso 1 1 calc R U . . .
C28 C 0.1722(9) 0.2974(8) -0.0101(6) 0.055(3) Uani 1 1 d . . . . .
H28A H 0.157656 0.268372 -0.038373 0.082 Uiso 1 1 calc R U . . .
H28B H 0.204854 0.345403 -0.034111 0.082 Uiso 1 1 calc R U . . .
H28C H 0.115663 0.322225 0.017227 0.082 Uiso 1 1 calc R U . . .
C94 C 0.5309(7) 1.1199(8) 0.3842(5) 0.043(3) Uani 1 1 d . . . . .
H94 H 0.524093 1.159841 0.410929 0.052 Uiso 1 1 calc R U . . .
C69 C -0.0278(7) 0.5273(8) 0.1254(5) 0.046(3) Uani 1 1 d . . . . .
H69 H -0.040833 0.586202 0.102825 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3242(8) 0.1948(8) -0.0143(5) 0.048(3) Uani 1 1 d . . . . .
H29A H 0.360400 0.145601 0.009216 0.073 Uiso 1 1 calc R U . . .
H29B H 0.358106 0.243556 -0.032210 0.073 Uiso 1 1 calc R U . . .
H29C H 0.312185 0.173830 -0.047558 0.073 Uiso 1 1 calc R U . . .
C95 C 0.5103(8) 1.1513(7) 0.3271(6) 0.046(3) Uani 1 1 d . . . . .
H95 H 0.488746 1.213162 0.314644 0.055 Uiso 1 1 calc R U . . .
C76 C 0.0714(9) 0.1361(8) 0.3780(6) 0.051(3) Uani 1 1 d . . . . .
H76 H 0.062300 0.081143 0.405008 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5530(9) 0.2839(9) -0.0136(5) 0.050(3) Uani 1 1 d . . . . .
H32A H 0.531887 0.245671 -0.032366 0.075 Uiso 1 1 calc R U . . .
H32B H 0.593237 0.319401 -0.045806 0.075 Uiso 1 1 calc R U . . .
H32C H 0.500276 0.323725 0.006883 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5408(11) 0.1657(10) 0.0794(5) 0.064(4) Uani 1 1 d . U . . .
H31A H 0.487739 0.202368 0.102282 0.096 Uiso 1 1 calc R U . . .
H31B H 0.573920 0.123596 0.108528 0.096 Uiso 1 1 calc R U . . .
H31C H 0.520442 0.132669 0.056430 0.096 Uiso 1 1 calc R U . . .
C58 C 0.2457(10) 0.2514(11) 0.4254(6) 0.067(4) Uani 1 1 d . . . . .
H58A H 0.298129 0.222902 0.396792 0.100 Uiso 1 1 calc R U . . .
H58B H 0.209000 0.300000 0.401915 0.100 Uiso 1 1 calc R U . . .
H58C H 0.208273 0.207320 0.449967 0.100 Uiso 1 1 calc R U . . .
C33 C 0.6924(9) 0.1697(10) 0.0017(7) 0.064(4) Uani 1 1 d . U . . .
H33A H 0.677947 0.138834 -0.025539 0.097 Uiso 1 1 calc R U . . .
H33B H 0.719633 0.125783 0.033046 0.097 Uiso 1 1 calc R U . . .
H33C H 0.735751 0.208308 -0.022863 0.097 Uiso 1 1 calc R U . . .
C30 C 0.2541(12) 0.2734(11) 0.0745(6) 0.077(5) Uani 1 1 d . . . . .
H30A H 0.196890 0.303912 0.098096 0.116 Uiso 1 1 calc R U . . .
H30B H 0.292923 0.316810 0.051337 0.116 Uiso 1 1 calc R U . . .
H30C H 0.285809 0.228142 0.103020 0.116 Uiso 1 1 calc R U . . .
C3 C 0.3267(12) -0.0194(14) 0.4259(6) 0.093(7) Uani 1 1 d . U . . .
H3A H 0.321204 -0.010271 0.383187 0.140 Uiso 1 1 calc R U . . .
H3B H 0.389343 -0.048159 0.428375 0.140 Uiso 1 1 calc R U . . .
H3C H 0.311738 0.038357 0.438897 0.140 Uiso 1 1 calc R U . . .
C59 C 0.3079(12) 0.2053(11) 0.5166(7) 0.082(6) Uani 1 1 d . . . . .
H59A H 0.261546 0.167784 0.530271 0.123 Uiso 1 1 calc R U . . .
H59B H 0.313883 0.225438 0.552174 0.123 Uiso 1 1 calc R U . . .
H59C H 0.366627 0.170862 0.497946 0.123 Uiso 1 1 calc R U . . .
C111 C -0.097(2) 0.2045(16) 0.1023(9) 0.145(12) Uani 1 1 d . U . . .
H11A H -0.077598 0.139768 0.105709 0.217 Uiso 1 1 calc R U . . .
H11B H -0.160318 0.218172 0.126059 0.217 Uiso 1 1 calc R U . . .
H11C H -0.057441 0.227272 0.118822 0.217 Uiso 1 1 calc R U . . .
C2 C 0.2019(12) -0.0259(17) 0.5174(8) 0.119(9) Uani 1 1 d . U . . .
H2A H 0.240700 -0.004412 0.535423 0.179 Uiso 1 1 calc R U . . .
H2B H 0.165407 -0.064751 0.549901 0.179 Uiso 1 1 calc R U . . .
H2C H 0.161233 0.024950 0.498847 0.179 Uiso 1 1 calc R U . . .
C60 C 0.2047(12) 0.3518(12) 0.5011(10) 0.112(8) Uani 1 1 d . U . . .
H60A H 0.169600 0.391366 0.472198 0.168 Uiso 1 1 calc R U . . .
H60B H 0.231773 0.387425 0.518072 0.168 Uiso 1 1 calc R U . . .
H60C H 0.164188 0.318550 0.534853 0.168 Uiso 1 1 calc R U . . .
C110 C 0.2870(18) 0.590(2) 0.4720(13) 0.136(11) Uani 1 1 d . . . . .
H11F H 0.291424 0.557166 0.439029 0.164 Uiso 1 1 calc R U . . .
H11G H 0.318241 0.640936 0.453855 0.164 Uiso 1 1 calc R U . . .
C112 C -0.0915(18) 0.244(2) 0.0418(11) 0.157(13) Uani 1 1 d . U . . .
H11D H -0.154837 0.272477 0.039298 0.189 Uiso 1 1 calc R U . . .
H11E H -0.058278 0.292871 0.034515 0.189 Uiso 1 1 calc R U . . .
O6 O 0.190(2) 0.619(3) 0.5041(15) 0.246(13) Uani 1 1 d . . . . .
H6A H 0.186906 0.619788 0.541013 0.369 Uiso 1 1 calc R U . . .
O5 O -0.056(2) 0.205(3) -0.0083(13) 0.36(3) Uani 1 1 d . U . . .
H5 H -0.008865 0.168530 -0.002031 0.536 Uiso 1 1 d R U . . .
C1 C 0.317(2) -0.1641(14) 0.4963(14) 0.167(13) Uani 1 1 d . U . . .
H1A H 0.342870 -0.203360 0.465918 0.250 Uiso 1 1 calc R U . . .
H1B H 0.278241 -0.194135 0.532956 0.250 Uiso 1 1 calc R U . . .
H1C H 0.367351 -0.150133 0.508298 0.250 Uiso 1 1 calc R U . . .
C109 C 0.325(2) 0.531(2) 0.5221(16) 0.178(16) Uani 1 1 d . U . . .
H10A H 0.357137 0.474221 0.509533 0.268 Uiso 1 1 calc R U . . .
H10B H 0.275119 0.520098 0.558836 0.268 Uiso 1 1 calc R U . . .
H10C H 0.367232 0.559107 0.531829 0.268 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 O3 1.885(5) . ?
Mn1 O4 1.895(5) . ?
Mn1 N1 2.104(7) . ?
Mn1 N4 2.115(7) . ?
Mn1 N2 2.246(7) . ?
Mn1 N3 2.227(8) . ?
Mn2 O1 1.884(6) . ?
Mn2 O2 1.887(6) . ?
Mn2 N6 2.097(6) . ?
Mn2 N7 2.258(7) . ?
Mn2 N5 2.126(7) . ?
Mn2 N8 2.185(8) . ?
O1 C56 1.345(10) . ?
O3 C10 1.368(9) . ?
O4 C22 1.338(10) . ?
O2 C38 1.331(10) . ?
N6 C50 1.280(11) . ?
N6 C49 1.515(10) . ?
N7 H7A 1.0000 . ?
N7 C47 1.489(11) . ?
N7 C46 1.485(11) . ?
N5 C41 1.276(11) . ?
N5 C42 1.504(10) . ?
N8 H8A 1.0000 . ?
N8 C44 1.523(11) . ?
N8 C45 1.489(12) . ?
N1 C11 1.293(10) . ?
N1 C12 1.473(10) . ?
N4 C20 1.290(11) . ?
N4 C19 1.477(9) . ?
N2 H2 1.0000 . ?
N2 C15 1.479(11) . ?
N2 C14 1.472(11) . ?
N3 H3 1.0000 . ?
N3 C16 1.481(11) . ?
N3 C17 1.482(11) . ?
C24 H24 0.9500 . ?
C24 C26 1.417(11) . ?
C24 C21 1.436(12) . ?
C22 C23 1.425(11) . ?
C22 C21 1.399(11) . ?
C103 C108 1.411(12) . ?
C103 C104 1.388(11) . ?
C103 B2 1.685(12) . ?
C56 C51 1.417(11) . ?
C56 C55 1.427(11) . ?
C26 C25 1.420(13) . ?
C26 C27 1.537(13) . ?
C65 C66 1.399(12) . ?
C65 B1 1.657(12) . ?
C65 C64 1.416(11) . ?
C67 C72 1.417(12) . ?
C67 C68 1.419(12) . ?
C67 B1 1.664(12) . ?
C10 C7 1.416(11) . ?
C10 C9 1.408(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.525(12) . ?
C51 C52 1.409(12) . ?
C51 C50 1.478(11) . ?
C66 H66 0.9500 . ?
C66 C61 1.397(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C79 B1 1.664(12) . ?
C79 C84 1.406(12) . ?
C79 C80 1.403(13) . ?
C90 C88 1.411(12) . ?
C90 C89 1.430(12) . ?
C90 B2 1.648(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.394(12) . ?
C53 C54 1.398(13) . ?
C53 C52 1.416(12) . ?
C53 C57 1.538(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.538(13) . ?
C18 C19 1.539(12) . ?
C40 H40 0.9500 . ?
C40 C35 1.401(12) . ?
C40 C39 1.399(12) . ?
C72 H72 0.9500 . ?
C72 C71 1.402(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.462(11) . ?
C25 H25 0.9500 . ?
C25 C23 1.374(13) . ?
C23 H23 0.9500 . ?
C5 C6 1.402(12) . ?
C5 C8 1.388(11) . ?
C5 C4 1.533(12) . ?
C38 C39 1.426(12) . ?
C38 C37 1.428(11) . ?
C41 H41 0.9500 . ?
C41 C39 1.492(11) . ?
C6 H6 0.9500 . ?
C88 H88 0.9500 . ?
C88 C87 1.394(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(13) . ?
C35 C34 1.539(12) . ?
C35 C36 1.428(13) . ?
C52 H52 0.9500 . ?
C50 H50 0.9500 . ?
C9 C11 1.464(11) . ?
C9 C8 1.414(11) . ?
C11 H11 0.9500 . ?
C89 H89 0.9500 . ?
C89 C86 1.400(12) . ?
C91 C96 1.430(13) . ?
C91 B2 1.654(12) . ?
C91 C92 1.411(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.523(12) . ?
C48 C49 1.527(13) . ?
C74 H74 0.9500 . ?
C74 C73 1.409(12) . ?
C74 C75 1.394(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(12) . ?
C13 C12 1.515(13) . ?
C73 B1 1.652(13) . ?
C73 C78 1.421(13) . ?
C96 H96 0.9500 . ?
C96 C95 1.397(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C108 H108 0.9500 . ?
C108 C107 1.393(12) . ?
C8 H8 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.410(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C97 B2 1.683(12) . ?
C97 C102 1.401(13) . ?
C97 C98 1.404(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C68 H68 0.9500 . ?
C68 C69 1.399(13) . ?
C84 H84 0.9500 . ?
C84 C83 1.392(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.396(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C83 H83 0.9500 . ?
C83 C82 1.421(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.528(13) . ?
C34 C32 1.513(14) . ?
C34 C31 1.548(15) . ?
C34 C33 1.534(14) . ?
C71 H71 0.9500 . ?
C71 C70 1.391(16) . ?
C86 H86 0.9500 . ?
C86 C85 1.403(15) . ?
C107 H107 0.9500 . ?
C107 C106 1.374(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.558(14) . ?
C85 H85 0.9500 . ?
C85 C87 1.375(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(16) . ?
C55 H55 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.414(13) . ?
C92 H92 0.9500 . ?
C92 C93 1.393(14) . ?
C101 H101 0.9500 . ?
C101 C100 1.380(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.527(14) . ?
C87 H87 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C78 H78 0.9500 . ?
C78 C77 1.407(14) . ?
C105 H105 0.9500 . ?
C105 C106 1.367(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C106 H106 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.378(13) . ?
C27 C28 1.544(14) . ?
C27 C29 1.541(14) . ?
C27 C30 1.539(15) . ?
C37 H37 0.9500 . ?
C37 C36 1.391(13) . ?
C63 H63 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C81 H81 0.9500 . ?
C81 C82 1.375(16) . ?
C81 C80 1.396(14) . ?
C36 H36 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.374(17) . ?
C4 C3 1.513(17) . ?
C4 C2 1.519(17) . ?
C4 C1 1.53(2) . ?
C100 H100 0.9500 . ?
C100 C99 1.388(17) . ?
C82 H82 0.9500 . ?
C80 H80 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.387(16) . ?
C98 H98 0.9500 . ?
C98 C99 1.397(14) . ?
C75 H75 0.9500 . ?
C75 C76 1.388(18) . ?
C57 C58 1.497(15) . ?
C57 C59 1.562(16) . ?
C57 C60 1.495(17) . ?
C77 H77 0.9500 . ?
C77 C76 1.411(17) . ?
C99 H99 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C94 H94 0.9500 . ?
C94 C95 1.380(17) . ?
C69 H69 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C95 H95 0.9500 . ?
C76 H76 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 C112 1.36(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C110 H11F 0.9900 . ?
C110 H11G 0.9900 . ?
C110 O6 1.49(3) . ?
C110 C109 1.45(4) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 O5 1.35(4) . ?
O6 H6A 0.8400 . ?
O5 H5 0.8401 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?

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
O3 Mn1 O4 178.4(3) . . ?
O3 Mn1 N1 88.0(2) . . ?
O3 Mn1 N4 91.7(3) . . ?
O3 Mn1 N2 92.8(3) . . ?
O3 Mn1 N3 87.7(3) . . ?
O4 Mn1 N1 91.9(2) . . ?
O4 Mn1 N4 86.8(2) . . ?
O4 Mn1 N2 88.9(3) . . ?
O4 Mn1 N3 92.9(3) . . ?
N1 Mn1 N4 110.9(3) . . ?
N1 Mn1 N2 84.4(3) . . ?
N1 Mn1 N3 163.5(3) . . ?
N4 Mn1 N2 164.3(3) . . ?
N4 Mn1 N3 85.2(3) . . ?
N3 Mn1 N2 79.9(3) . . ?
O1 Mn2 O2 177.9(3) . . ?
O1 Mn2 N6 87.8(2) . . ?
O1 Mn2 N7 94.5(3) . . ?
O1 Mn2 N5 90.5(3) . . ?
O1 Mn2 N8 89.1(2) . . ?
O2 Mn2 N6 91.7(3) . . ?
O2 Mn2 N7 87.5(3) . . ?
O2 Mn2 N5 87.7(3) . . ?
O2 Mn2 N8 91.9(3) . . ?
N6 Mn2 N7 84.7(3) . . ?
N6 Mn2 N5 110.4(3) . . ?
N6 Mn2 N8 164.6(3) . . ?
N5 Mn2 N7 164.2(3) . . ?
N5 Mn2 N8 84.7(3) . . ?
N8 Mn2 N7 80.5(2) . . ?
C56 O1 Mn2 123.3(5) . . ?
C10 O3 Mn1 122.2(5) . . ?
C22 O4 Mn1 122.6(5) . . ?
C38 O2 Mn2 122.5(5) . . ?
C50 N6 Mn2 121.0(5) . . ?
C50 N6 C49 118.5(7) . . ?
C49 N6 Mn2 120.3(5) . . ?
Mn2 N7 H7A 107.7 . . ?
C47 N7 Mn2 116.8(5) . . ?
C47 N7 H7A 107.7 . . ?
C46 N7 Mn2 106.1(5) . . ?
C46 N7 H7A 107.7 . . ?
C46 N7 C47 110.5(7) . . ?
C41 N5 Mn2 122.3(6) . . ?
C41 N5 C42 117.6(7) . . ?
C42 N5 Mn2 119.9(5) . . ?
Mn2 N8 H8A 106.7 . . ?
C44 N8 Mn2 118.3(5) . . ?
C44 N8 H8A 106.7 . . ?
C45 N8 Mn2 109.0(5) . . ?
C45 N8 H8A 106.7 . . ?
C45 N8 C44 109.0(7) . . ?
C11 N1 Mn1 121.3(5) . . ?
C11 N1 C12 118.3(7) . . ?
C12 N1 Mn1 120.1(5) . . ?
C20 N4 Mn1 120.9(5) . . ?
C20 N4 C19 118.9(7) . . ?
C19 N4 Mn1 120.1(5) . . ?
Mn1 N2 H2 107.0 . . ?
C15 N2 Mn1 107.0(5) . . ?
C15 N2 H2 107.0 . . ?
C14 N2 Mn1 116.9(6) . . ?
C14 N2 H2 107.0 . . ?
C14 N2 C15 111.5(7) . . ?
Mn1 N3 H3 106.9 . . ?
C16 N3 Mn1 107.3(5) . . ?
C16 N3 H3 106.9 . . ?
C16 N3 C17 111.2(7) . . ?
C17 N3 Mn1 117.1(5) . . ?
C17 N3 H3 106.9 . . ?
C26 C24 H24 119.0 . . ?
C26 C24 C21 121.9(7) . . ?
C21 C24 H24 119.0 . . ?
O4 C22 C23 119.7(7) . . ?
O4 C22 C21 124.0(7) . . ?
C21 C22 C23 116.3(8) . . ?
C108 C103 B2 122.8(7) . . ?
C104 C103 C108 114.8(8) . . ?
C104 C103 B2 122.3(7) . . ?
O1 C56 C51 122.9(7) . . ?
O1 C56 C55 119.7(7) . . ?
C51 C56 C55 117.4(8) . . ?
C24 C26 C25 115.1(8) . . ?
C24 C26 C27 122.1(8) . . ?
C25 C26 C27 122.8(7) . . ?
C66 C65 B1 123.9(7) . . ?
C66 C65 C64 114.4(8) . . ?
C64 C65 B1 121.5(7) . . ?
C72 C67 C68 114.7(8) . . ?
C72 C67 B1 122.9(7) . . ?
C68 C67 B1 122.3(7) . . ?
O3 C10 C7 118.9(7) . . ?
O3 C10 C9 123.1(7) . . ?
C9 C10 C7 118.0(7) . . ?
N3 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
N3 C16 C15 109.8(7) . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C56 C51 C50 120.7(8) . . ?
C52 C51 C56 120.3(7) . . ?
C52 C51 C50 118.7(7) . . ?
C65 C66 H66 118.0 . . ?
C61 C66 C65 124.0(9) . . ?
C61 C66 H66 118.0 . . ?
N2 C15 C16 109.5(7) . . ?
N2 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C84 C79 B1 121.0(8) . . ?
C80 C79 B1 123.2(8) . . ?
C80 C79 C84 115.6(8) . . ?
C88 C90 C89 113.1(8) . . ?
C88 C90 B2 123.5(7) . . ?
C89 C90 B2 123.2(7) . . ?
C10 C7 H7 119.7 . . ?
C6 C7 C10 120.7(7) . . ?
C6 C7 H7 119.7 . . ?
C54 C53 C52 116.1(8) . . ?
C54 C53 C57 123.6(8) . . ?
C52 C53 C57 120.3(8) . . ?
H18A C18 H18B 107.5 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 C19 115.3(7) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C35 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C39 C40 C35 123.2(8) . . ?
C67 C72 H72 118.1 . . ?
C71 C72 C67 123.7(9) . . ?
C71 C72 H72 118.1 . . ?
N4 C20 H20 117.7 . . ?
N4 C20 C21 124.6(7) . . ?
C21 C20 H20 117.7 . . ?
C26 C25 H25 118.5 . . ?
C23 C25 C26 123.0(8) . . ?
C23 C25 H25 118.5 . . ?
C22 C23 H23 118.9 . . ?
C25 C23 C22 122.3(8) . . ?
C25 C23 H23 118.9 . . ?
C6 C5 C4 122.0(7) . . ?
C8 C5 C6 116.8(8) . . ?
C8 C5 C4 121.1(8) . . ?
O2 C38 C39 124.2(7) . . ?
O2 C38 C37 119.3(8) . . ?
C39 C38 C37 116.5(8) . . ?
N5 C41 H41 118.7 . . ?
N5 C41 C39 122.5(8) . . ?
C39 C41 H41 118.7 . . ?
C7 C6 C5 122.1(7) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C90 C88 H88 117.9 . . ?
C87 C88 C90 124.2(9) . . ?
C87 C88 H88 117.9 . . ?
C53 C54 H54 118.4 . . ?
C55 C54 C53 123.3(8) . . ?
C55 C54 H54 118.4 . . ?
C24 C21 C20 117.4(7) . . ?
C22 C21 C24 121.2(7) . . ?
C22 C21 C20 121.2(7) . . ?
C40 C35 C34 123.1(8) . . ?
C40 C35 C36 115.3(8) . . ?
C36 C35 C34 121.5(7) . . ?
C51 C52 C53 122.3(8) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
N6 C50 C51 125.3(7) . . ?
N6 C50 H50 117.4 . . ?
C51 C50 H50 117.4 . . ?
C10 C9 C11 121.5(7) . . ?
C10 C9 C8 119.6(7) . . ?
C8 C9 C11 118.4(7) . . ?
N1 C11 C9 124.7(7) . . ?
N1 C11 H11 117.6 . . ?
C9 C11 H11 117.6 . . ?
C90 C89 H89 118.6 . . ?
C86 C89 C90 122.9(8) . . ?
C86 C89 H89 118.6 . . ?
C96 C91 B2 122.4(8) . . ?
C92 C91 C96 114.5(8) . . ?
C92 C91 B2 122.9(8) . . ?
N3 C17 C18 112.8(7) . . ?
N3 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
H48A C48 H48B 107.5 . . ?
C47 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
C47 C48 C49 115.1(7) . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C73 C74 H74 118.4 . . ?
C75 C74 H74 118.4 . . ?
C75 C74 C73 123.2(10) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 C14 114.4(7) . . ?
C74 C73 B1 123.3(8) . . ?
C74 C73 C78 114.5(9) . . ?
C78 C73 B1 122.1(8) . . ?
C91 C96 H96 118.8 . . ?
C95 C96 C91 122.3(9) . . ?
C95 C96 H96 118.8 . . ?
N2 C14 C13 113.2(7) . . ?
N2 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C40 C39 C38 120.9(7) . . ?
C40 C39 C41 117.0(7) . . ?
C38 C39 C41 121.5(8) . . ?
C103 C108 H108 118.8 . . ?
C107 C108 C103 122.4(8) . . ?
C107 C108 H108 118.8 . . ?
C5 C8 C9 122.7(8) . . ?
C5 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C103 C104 H104 118.8 . . ?
C103 C104 C105 122.4(9) . . ?
C105 C104 H104 118.8 . . ?
N7 C47 C48 112.5(7) . . ?
N7 C47 H47A 109.1 . . ?
N7 C47 H47B 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C102 C97 B2 121.0(8) . . ?
C102 C97 C98 116.3(8) . . ?
C98 C97 B2 122.4(8) . . ?
N6 C49 C48 109.1(7) . . ?
N6 C49 H49A 109.9 . . ?
N6 C49 H49B 109.9 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C67 C68 H68 119.1 . . ?
C69 C68 C67 121.8(10) . . ?
C69 C68 H68 119.1 . . ?
C65 B1 C67 111.0(6) . . ?
C65 B1 C79 107.1(7) . . ?
C79 B1 C67 108.8(6) . . ?
C73 B1 C65 109.6(6) . . ?
C73 B1 C67 109.4(7) . . ?
C73 B1 C79 111.0(7) . . ?
C79 C84 H84 118.5 . . ?
C83 C84 C79 123.0(10) . . ?
C83 C84 H84 118.5 . . ?
C66 C61 H61 120.3 . . ?
C62 C61 C66 119.3(10) . . ?
C62 C61 H61 120.3 . . ?
N4 C19 C18 108.5(7) . . ?
N4 C19 H19A 110.0 . . ?
N4 C19 H19B 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C84 C83 H83 120.2 . . ?
C84 C83 C82 119.5(9) . . ?
C82 C83 H83 120.2 . . ?
N8 C44 H44A 109.2 . . ?
N8 C44 H44B 109.2 . . ?
N8 C44 C43 112.1(7) . . ?
H44A C44 H44B 107.9 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C35 C34 C31 110.0(7) . . ?
C32 C34 C35 111.2(8) . . ?
C32 C34 C31 107.0(9) . . ?
C32 C34 C33 110.4(9) . . ?
C33 C34 C35 108.0(8) . . ?
C33 C34 C31 110.2(11) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 C72 118.5(10) . . ?
C70 C71 H71 120.7 . . ?
C89 C86 H86 119.5 . . ?
C89 C86 C85 121.0(9) . . ?
C85 C86 H86 119.5 . . ?
C90 B2 C103 111.6(6) . . ?
C90 B2 C91 109.4(7) . . ?
C90 B2 C97 108.1(7) . . ?
C91 B2 C103 108.3(7) . . ?
C91 B2 C97 112.0(7) . . ?
C97 B2 C103 107.5(7) . . ?
C108 C107 H107 119.5 . . ?
C106 C107 C108 121.0(9) . . ?
C106 C107 H107 119.5 . . ?
N8 C45 H45A 110.0 . . ?
N8 C45 H45B 110.0 . . ?
N8 C45 C46 108.4(7) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C86 C85 H85 121.2 . . ?
C87 C85 C86 117.5(9) . . ?
C87 C85 H85 121.2 . . ?
C61 C62 H62 120.7 . . ?
C61 C62 C63 118.5(9) . . ?
C63 C62 H62 120.7 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.5(8) . . ?
C54 C55 H55 119.8 . . ?
C97 C102 H102 118.9 . . ?
C97 C102 C101 122.3(9) . . ?
C101 C102 H102 118.9 . . ?
C91 C92 H92 118.5 . . ?
C93 C92 C91 122.9(10) . . ?
C93 C92 H92 118.5 . . ?
C102 C101 H101 120.1 . . ?
C100 C101 C102 119.8(10) . . ?
C100 C101 H101 120.1 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C42 C43 C44 116.0(7) . . ?
C42 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
C88 C87 H87 119.4 . . ?
C85 C87 C88 121.2(10) . . ?
C85 C87 H87 119.4 . . ?
N7 C46 C45 109.2(8) . . ?
N7 C46 H46A 109.8 . . ?
N7 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C73 C78 H78 118.3 . . ?
C77 C78 C73 123.3(10) . . ?
C77 C78 H78 118.3 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.0(9) . . ?
C106 C105 H105 119.5 . . ?
N5 C42 C43 108.9(7) . . ?
N5 C42 H42A 109.9 . . ?
N5 C42 H42B 109.9 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C107 C106 H106 120.9 . . ?
C105 C106 C107 118.2(9) . . ?
C105 C106 H106 120.9 . . ?
C65 C64 H64 118.5 . . ?
C63 C64 C65 123.1(9) . . ?
C63 C64 H64 118.5 . . ?
C26 C27 C28 109.1(8) . . ?
C26 C27 C29 111.1(8) . . ?
C26 C27 C30 110.7(8) . . ?
C29 C27 C28 108.7(8) . . ?
C30 C27 C28 109.4(11) . . ?
C30 C27 C29 107.8(10) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 121.0(9) . . ?
C36 C37 H37 119.5 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(9) . . ?
C64 C63 H63 119.7 . . ?
N1 C12 C13 110.2(7) . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C82 C81 H81 119.4 . . ?
C82 C81 C80 121.2(10) . . ?
C80 C81 H81 119.4 . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.8(8) . . ?
C37 C36 H36 118.6 . . ?
C71 C70 H70 119.9 . . ?
C69 C70 C71 120.2(9) . . ?
C69 C70 H70 119.9 . . ?
C3 C4 C5 110.4(8) . . ?
C3 C4 C2 106.1(12) . . ?
C3 C4 C1 108.2(16) . . ?
C2 C4 C5 111.0(10) . . ?
C2 C4 C1 111.1(16) . . ?
C1 C4 C5 109.9(10) . . ?
C101 C100 H100 120.5 . . ?
C101 C100 C99 119.0(9) . . ?
C99 C100 H100 120.5 . . ?
C83 C82 H82 120.8 . . ?
C81 C82 C83 118.4(9) . . ?
C81 C82 H82 120.8 . . ?
C79 C80 H80 118.8 . . ?
C81 C80 C79 122.4(9) . . ?
C81 C80 H80 118.8 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.6(10) . . ?
C94 C93 H93 119.7 . . ?
C97 C98 H98 119.2 . . ?
C99 C98 C97 121.6(9) . . ?
C99 C98 H98 119.2 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.9(11) . . ?
C76 C75 H75 119.6 . . ?
C53 C57 C59 110.0(9) . . ?
C58 C57 C53 111.7(8) . . ?
C58 C57 C59 105.0(11) . . ?
C60 C57 C53 110.0(10) . . ?
C60 C57 C58 111.9(13) . . ?
C60 C57 C59 108.2(13) . . ?
C78 C77 H77 120.4 . . ?
C78 C77 C76 119.3(10) . . ?
C76 C77 H77 120.4 . . ?
C100 C99 C98 121.0(10) . . ?
C100 C99 H99 119.5 . . ?
C98 C99 H99 119.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C93 C94 H94 120.5 . . ?
C95 C94 C93 119.0(9) . . ?
C95 C94 H94 120.5 . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.0(11) . . ?
C70 C69 H69 119.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C96 C95 H95 119.6 . . ?
C94 C95 C96 120.7(10) . . ?
C94 C95 H95 119.6 . . ?
C75 C76 C77 118.7(10) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 H76 120.7 . . ?
C34 C32 H32A 109.5 . . ?
C34 C32 H32B 109.5 . . ?
C34 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C31 H31A 109.5 . . ?
C34 C31 H31B 109.5 . . ?
C34 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C112 C111 H11A 109.5 . . ?
C112 C111 H11B 109.5 . . ?
C112 C111 H11C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H11F C110 H11G 109.2 . . ?
O6 C110 H11F 111.3 . . ?
O6 C110 H11G 111.3 . . ?
C109 C110 H11F 111.3 . . ?
C109 C110 H11G 111.3 . . ?
C109 C110 O6 102(3) . . ?
C111 C112 H11D 105.3 . . ?
C111 C112 H11E 105.3 . . ?
H11D C112 H11E 106.0 . . ?
O5 C112 C111 128(4) . . ?
O5 C112 H11D 105.3 . . ?
O5 C112 H11E 105.3 . . ?
C110 O6 H6A 109.5 . . ?
C112 O5 H5 106.8 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C110 C109 H10A 109.5 . . ?
C110 C109 H10B 109.5 . . ?
C110 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O3 C10 C7 145.3(7) . . . . ?
Mn1 O3 C10 C9 -35.7(10) . . . . ?
Mn1 O4 C22 C23 147.1(6) . . . . ?
Mn1 O4 C22 C21 -34.5(10) . . . . ?
Mn1 N1 C11 C9 4.9(12) . . . . ?
Mn1 N1 C12 C13 -67.6(8) . . . . ?
Mn1 N4 C20 C21 8.4(12) . . . . ?
Mn1 N4 C19 C18 -67.4(8) . . . . ?
Mn1 N2 C15 C16 -42.4(8) . . . . ?
Mn1 N2 C14 C13 59.5(9) . . . . ?
Mn1 N3 C16 C15 -42.8(8) . . . . ?
Mn1 N3 C17 C18 58.5(9) . . . . ?
Mn2 O1 C56 C51 -34.3(10) . . . . ?
Mn2 O1 C56 C55 146.9(6) . . . . ?
Mn2 O2 C38 C39 -32.7(11) . . . . ?
Mn2 O2 C38 C37 148.0(7) . . . . ?
Mn2 N6 C50 C51 6.5(12) . . . . ?
Mn2 N6 C49 C48 -66.7(8) . . . . ?
Mn2 N7 C47 C48 59.8(9) . . . . ?
Mn2 N7 C46 C45 -43.3(8) . . . . ?
Mn2 N5 C41 C39 6.5(12) . . . . ?
Mn2 N5 C42 C43 -66.8(8) . . . . ?
Mn2 N8 C44 C43 59.1(9) . . . . ?
Mn2 N8 C45 C46 -42.2(8) . . . . ?
O1 C56 C51 C52 179.4(8) . . . . ?
O1 C56 C51 C50 -7.4(12) . . . . ?
O1 C56 C55 C54 -177.3(8) . . . . ?
O3 C10 C7 C6 180.0(8) . . . . ?
O3 C10 C9 C11 -6.1(13) . . . . ?
O3 C10 C9 C8 -177.9(8) . . . . ?
O4 C22 C23 C25 -178.1(8) . . . . ?
O4 C22 C21 C24 178.4(7) . . . . ?
O4 C22 C21 C20 -7.9(12) . . . . ?
O2 C38 C39 C40 179.0(8) . . . . ?
O2 C38 C39 C41 -9.8(13) . . . . ?
O2 C38 C37 C36 -177.3(9) . . . . ?
N6 Mn2 O1 C56 46.0(6) . . . . ?
N6 Mn2 O2 C38 -65.3(6) . . . . ?
N7 Mn2 O1 C56 130.5(6) . . . . ?
N7 Mn2 O2 C38 -150.0(6) . . . . ?
N5 Mn2 O1 C56 -64.4(6) . . . . ?
N5 Mn2 O2 C38 45.1(6) . . . . ?
N5 C41 C39 C40 -166.5(8) . . . . ?
N5 C41 C39 C38 21.9(13) . . . . ?
N8 Mn2 O1 C56 -149.1(6) . . . . ?
N8 Mn2 O2 C38 129.6(6) . . . . ?
N8 C44 C43 C42 -65.9(10) . . . . ?
N8 C45 C46 N7 59.0(10) . . . . ?
N1 Mn1 O3 C10 45.8(6) . . . . ?
N1 Mn1 O4 C22 -64.4(6) . . . . ?
N4 Mn1 O3 C10 -65.0(6) . . . . ?
N4 Mn1 O4 C22 46.4(6) . . . . ?
N4 C20 C21 C24 -166.1(8) . . . . ?
N4 C20 C21 C22 19.9(13) . . . . ?
N2 Mn1 O3 C10 130.1(6) . . . . ?
N2 Mn1 O4 C22 -148.7(6) . . . . ?
N3 Mn1 O3 C10 -150.1(6) . . . . ?
N3 Mn1 O4 C22 131.4(6) . . . . ?
N3 C16 C15 N2 59.3(10) . . . . ?
C24 C26 C25 C23 -3.1(13) . . . . ?
C24 C26 C27 C28 -97.0(11) . . . . ?
C24 C26 C27 C29 143.2(9) . . . . ?
C24 C26 C27 C30 23.5(14) . . . . ?
C103 C108 C107 C106 -4.1(13) . . . . ?
C103 C104 C105 C106 1.6(14) . . . . ?
C56 C51 C52 C53 -2.5(13) . . . . ?
C56 C51 C50 N6 20.5(14) . . . . ?
C26 C24 C21 C22 -0.2(13) . . . . ?
C26 C24 C21 C20 -174.1(8) . . . . ?
C26 C25 C23 C22 -0.2(14) . . . . ?
C65 C66 C61 C62 -1.2(16) . . . . ?
C65 C64 C63 C62 1.9(16) . . . . ?
C67 C72 C71 C70 -2.8(14) . . . . ?
C67 C68 C69 C70 -0.6(16) . . . . ?
C10 C7 C6 C5 -0.1(14) . . . . ?
C10 C9 C11 N1 21.0(14) . . . . ?
C10 C9 C8 C5 -4.2(14) . . . . ?
C16 N3 C17 C18 -177.6(7) . . . . ?
C51 C56 C55 C54 3.8(13) . . . . ?
C66 C65 B1 C67 -136.7(8) . . . . ?
C66 C65 B1 C79 -18.0(11) . . . . ?
C66 C65 B1 C73 102.5(9) . . . . ?
C66 C65 C64 C63 -2.9(13) . . . . ?
C66 C61 C62 C63 -0.1(16) . . . . ?
C15 N2 C14 C13 -177.1(8) . . . . ?
C79 C84 C83 C82 0.4(15) . . . . ?
C90 C88 C87 C85 -0.4(15) . . . . ?
C90 C89 C86 C85 -1.6(13) . . . . ?
C7 C10 C9 C11 172.9(8) . . . . ?
C7 C10 C9 C8 1.1(13) . . . . ?
C53 C54 C55 C56 -1.7(15) . . . . ?
C40 C35 C34 C32 149.5(9) . . . . ?
C40 C35 C34 C31 31.2(13) . . . . ?
C40 C35 C34 C33 -89.1(11) . . . . ?
C40 C35 C36 C37 -3.9(14) . . . . ?
C72 C67 C68 C69 -2.0(13) . . . . ?
C72 C67 B1 C65 -139.8(8) . . . . ?
C72 C67 B1 C79 102.6(9) . . . . ?
C72 C67 B1 C73 -18.8(10) . . . . ?
C72 C71 C70 C69 -0.1(15) . . . . ?
C20 N4 C19 C18 109.9(9) . . . . ?
C25 C26 C27 C28 82.5(11) . . . . ?
C25 C26 C27 C29 -37.2(12) . . . . ?
C25 C26 C27 C30 -157.0(11) . . . . ?
C23 C22 C21 C24 -3.2(11) . . . . ?
C23 C22 C21 C20 170.6(7) . . . . ?
C38 C37 C36 C35 -0.5(15) . . . . ?
C41 N5 C42 C43 109.2(9) . . . . ?
C6 C5 C8 C9 4.9(14) . . . . ?
C6 C5 C4 C3 -148.0(12) . . . . ?
C6 C5 C4 C2 -30.6(16) . . . . ?
C6 C5 C4 C1 92.7(18) . . . . ?
C88 C90 C89 C86 -1.1(11) . . . . ?
C88 C90 B2 C103 -138.9(8) . . . . ?
C88 C90 B2 C91 101.2(9) . . . . ?
C88 C90 B2 C97 -21.0(10) . . . . ?
C54 C53 C52 C51 4.5(13) . . . . ?
C54 C53 C57 C58 -147.4(11) . . . . ?
C54 C53 C57 C59 -31.3(14) . . . . ?
C54 C53 C57 C60 87.7(15) . . . . ?
C21 C24 C26 C25 3.2(12) . . . . ?
C21 C24 C26 C27 -177.2(8) . . . . ?
C21 C22 C23 C25 3.4(12) . . . . ?
C35 C40 C39 C38 -3.0(13) . . . . ?
C35 C40 C39 C41 -174.6(8) . . . . ?
C52 C51 C50 N6 -166.1(9) . . . . ?
C52 C53 C54 C55 -2.4(14) . . . . ?
C52 C53 C57 C58 35.1(14) . . . . ?
C52 C53 C57 C59 151.2(11) . . . . ?
C52 C53 C57 C60 -89.8(14) . . . . ?
C50 N6 C49 C48 109.4(9) . . . . ?
C50 C51 C52 C53 -175.9(8) . . . . ?
C9 C10 C7 C6 0.9(13) . . . . ?
C11 N1 C12 C13 106.3(9) . . . . ?
C11 C9 C8 C5 -176.2(9) . . . . ?
C89 C90 C88 C87 2.1(12) . . . . ?
C89 C90 B2 C103 46.4(10) . . . . ?
C89 C90 B2 C91 -73.5(9) . . . . ?
C89 C90 B2 C97 164.3(7) . . . . ?
C89 C86 C85 C87 3.3(14) . . . . ?
C91 C96 C95 C94 0.9(16) . . . . ?
C91 C92 C93 C94 -0.3(16) . . . . ?
C17 N3 C16 C15 -172.1(7) . . . . ?
C17 C18 C19 N4 69.2(9) . . . . ?
C74 C73 B1 C65 26.6(11) . . . . ?
C74 C73 B1 C67 -95.3(9) . . . . ?
C74 C73 B1 C79 144.7(8) . . . . ?
C74 C73 C78 C77 1.0(14) . . . . ?
C74 C75 C76 C77 -3.7(18) . . . . ?
C73 C74 C75 C76 3.3(18) . . . . ?
C73 C78 C77 C76 -1.6(16) . . . . ?
C96 C91 B2 C103 81.2(9) . . . . ?
C96 C91 B2 C90 -156.9(8) . . . . ?
C96 C91 B2 C97 -37.1(11) . . . . ?
C96 C91 C92 C93 0.6(14) . . . . ?
C14 N2 C15 C16 -171.3(8) . . . . ?
C14 C13 C12 N1 68.8(9) . . . . ?
C39 C40 C35 C34 -175.9(8) . . . . ?
C39 C40 C35 C36 5.6(13) . . . . ?
C39 C38 C37 C36 3.3(13) . . . . ?
C108 C103 C104 C105 -3.5(12) . . . . ?
C108 C103 B2 C90 -145.7(7) . . . . ?
C108 C103 B2 C91 -25.2(10) . . . . ?
C108 C103 B2 C97 96.0(9) . . . . ?
C108 C107 C106 C105 1.9(13) . . . . ?
C8 C5 C6 C7 -2.7(14) . . . . ?
C8 C5 C4 C3 36.3(15) . . . . ?
C8 C5 C4 C2 153.7(13) . . . . ?
C8 C5 C4 C1 -83.0(17) . . . . ?
C8 C9 C11 N1 -167.1(9) . . . . ?
C104 C103 C108 C107 4.7(12) . . . . ?
C104 C103 B2 C90 37.3(10) . . . . ?
C104 C103 B2 C91 157.8(7) . . . . ?
C104 C103 B2 C97 -81.0(9) . . . . ?
C104 C105 C106 C107 -0.7(14) . . . . ?
C47 N7 C46 C45 -170.8(7) . . . . ?
C47 C48 C49 N6 69.3(9) . . . . ?
C97 C102 C101 C100 -1.3(16) . . . . ?
C97 C98 C99 C100 3.3(17) . . . . ?
C49 N6 C50 C51 -169.6(8) . . . . ?
C49 C48 C47 N7 -69.1(10) . . . . ?
C68 C67 C72 C71 3.8(12) . . . . ?
C68 C67 B1 C65 43.2(10) . . . . ?
C68 C67 B1 C79 -74.4(9) . . . . ?
C68 C67 B1 C73 164.2(8) . . . . ?
B1 C65 C66 C61 -171.3(9) . . . . ?
B1 C65 C64 C63 171.1(9) . . . . ?
B1 C67 C72 C71 -173.4(8) . . . . ?
B1 C67 C68 C69 175.2(9) . . . . ?
B1 C79 C84 C83 -175.0(9) . . . . ?
B1 C79 C80 C81 174.9(9) . . . . ?
B1 C73 C78 C77 -175.1(9) . . . . ?
C84 C79 B1 C65 89.1(9) . . . . ?
C84 C79 B1 C67 -150.9(8) . . . . ?
C84 C79 B1 C73 -30.5(11) . . . . ?
C84 C79 C80 C81 -0.4(15) . . . . ?
C84 C83 C82 C81 -1.3(16) . . . . ?
C61 C62 C63 C64 -0.2(16) . . . . ?
C19 N4 C20 C21 -168.9(8) . . . . ?
C19 C18 C17 N3 -67.6(10) . . . . ?
C44 N8 C45 C46 -172.5(7) . . . . ?
C44 C43 C42 N5 68.0(10) . . . . ?
C34 C35 C36 C37 177.6(9) . . . . ?
C71 C70 C69 C68 1.8(16) . . . . ?
C86 C85 C87 C88 -2.4(14) . . . . ?
B2 C103 C108 C107 -172.6(8) . . . . ?
B2 C103 C104 C105 173.8(8) . . . . ?
B2 C90 C88 C87 -173.1(8) . . . . ?
B2 C90 C89 C86 174.1(8) . . . . ?
B2 C91 C96 C95 -175.1(9) . . . . ?
B2 C91 C92 C93 174.8(9) . . . . ?
B2 C97 C102 C101 174.8(9) . . . . ?
B2 C97 C98 C99 -175.6(9) . . . . ?
C45 N8 C44 C43 -175.8(7) . . . . ?
C55 C56 C51 C52 -1.8(12) . . . . ?
C55 C56 C51 C50 171.5(8) . . . . ?
C102 C97 B2 C103 39.0(11) . . . . ?
C102 C97 B2 C90 -81.5(10) . . . . ?
C102 C97 B2 C91 157.9(9) . . . . ?
C102 C97 C98 C99 -2.0(14) . . . . ?
C102 C101 C100 C99 2.4(16) . . . . ?
C92 C91 C96 C95 -0.9(14) . . . . ?
C92 C91 B2 C103 -92.5(10) . . . . ?
C92 C91 B2 C90 29.3(11) . . . . ?
C92 C91 B2 C97 149.1(8) . . . . ?
C92 C93 C94 C95 0.3(16) . . . . ?
C101 C100 C99 C98 -3.4(17) . . . . ?
C46 N7 C47 C48 -178.8(7) . . . . ?
C78 C73 B1 C65 -157.6(8) . . . . ?
C78 C73 B1 C67 80.5(9) . . . . ?
C78 C73 B1 C79 -39.6(10) . . . . ?
C78 C77 C76 C75 2.9(17) . . . . ?
C42 N5 C41 C39 -169.3(8) . . . . ?
C64 C65 C66 C61 2.6(13) . . . . ?
C64 C65 B1 C67 49.8(10) . . . . ?
C64 C65 B1 C79 168.5(7) . . . . ?
C64 C65 B1 C73 -71.1(9) . . . . ?
C27 C26 C25 C23 177.3(8) . . . . ?
C37 C38 C39 C40 -1.7(12) . . . . ?
C37 C38 C39 C41 169.6(8) . . . . ?
C12 N1 C11 C9 -169.0(8) . . . . ?
C12 C13 C14 N2 -67.6(10) . . . . ?
C36 C35 C34 C32 -32.2(12) . . . . ?
C36 C35 C34 C31 -150.5(10) . . . . ?
C36 C35 C34 C33 89.2(12) . . . . ?
C4 C5 C6 C7 -178.6(9) . . . . ?
C4 C5 C8 C9 -179.2(9) . . . . ?
C82 C81 C80 C79 -0.5(18) . . . . ?
C80 C79 B1 C65 -86.0(10) . . . . ?
C80 C79 B1 C67 34.1(11) . . . . ?
C80 C79 B1 C73 154.5(8) . . . . ?
C80 C79 C84 C83 0.4(14) . . . . ?
C80 C81 C82 C83 1.3(17) . . . . ?
C93 C94 C95 C96 -0.5(16) . . . . ?
C98 C97 B2 C103 -147.6(8) . . . . ?
C98 C97 B2 C90 91.8(10) . . . . ?
C98 C97 B2 C91 -28.8(12) . . . . ?
C98 C97 C102 C101 1.1(15) . . . . ?
C75 C74 C73 B1 174.3(9) . . . . ?
C75 C74 C73 C78 -1.8(14) . . . . ?
C57 C53 C54 C55 180.0(9) . . . . ?
C57 C53 C52 C51 -177.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5-Br-3-OCH3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2277428'
loop_
_audit_author_name
_audit_author_address
'cy Qin'
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-01-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_formula_moiety         'C24 H30 Br2 Mn N4 O4, C24 H20 B'
_chemical_formula_sum            'C48 H50 B Br2 Mn N4 O4'
_chemical_formula_weight         972.526
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C  c '
_space_group_name_Hall           ' C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      9
_cell_length_a                   14.444(17)
_cell_length_b                   24.53(3)
_cell_length_c                   14.065(17)
_cell_angle_alpha                90
_cell_angle_beta                 120.11(4)
_cell_angle_gamma                90
_cell_volume                     4310(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    104.85
_cell_measurement_reflns_used    7856
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.03
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    2.210
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1992.526
_exptl_transmission_factor_min   0.661
_exptl_transmission_factor_max   0.734
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.1672
_diffrn_reflns_Laue_measured_fraction_full 0.9955
_diffrn_reflns_Laue_measured_fraction_max 0.9955
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6728
_diffrn_reflns_point_group_measured_fraction_full 0.5921
_diffrn_reflns_point_group_measured_fraction_max 0.5921
_diffrn_reflns_theta_full        25.0257
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      104.85
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.187
_reflns_limit_h_max              17
_reflns_limit_h_min              -12
_reflns_limit_k_max              29
_reflns_limit_k_min              -29
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                2682
_reflns_number_total             6728
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8540
_refine_diff_density_min         -0.9113
_refine_diff_density_rms         0.0998
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.011(18)
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             8.6368
_refine_ls_goodness_of_fit_ref   0.8668
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     547
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      0.8668
_refine_ls_shift/su_max          0.8371
_refine_ls_shift/su_mean         0.0217
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1435
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b),
 C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C17(H17), C19(H19), C21(H21), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C23(H23a,H23b,H23c)
;
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_refinement_flags_posn
O1 O 0.5466(6) 0.1646(3) 0.1963(5) 0.035(2) Uani 1.000000 .
C1 C 0.5008(9) 0.1362(5) 0.1030(8) 0.031(3) Uani 1.000000 .
C2 C 0.4027(9) 0.1130(5) 0.0649(9) 0.030(3) Uani 1.000000 .
O2 O 0.3614(6) 0.1224(4) 0.1318(6) 0.051(3) Uani 1.000000 .
C3 C 0.2645(11) 0.0953(5) 0.1050(11) 0.055(4) Uani 1.000000 .
H3a H 0.2060(17) 0.111(3) 0.037(4) 0.083(6) Uiso 1.000000 GR
H3b H 0.272(3) 0.0563(8) 0.095(7) 0.083(6) Uiso 1.000000 GR
H3c H 0.249(4) 0.100(3) 0.165(3) 0.083(6) Uiso 1.000000 GR
C4 C 0.3510(9) 0.0842(5) -0.0290(9) 0.032(3) Uani 1.000000 .
H4 H 0.2821(9) 0.0690(5) -0.0539(9) 0.038(4) Uiso 1.000000 R
C5 C 0.4044(9) 0.0782(5) -0.0870(9) 0.033(3) Uani 1.000000 .
Br1 Br 0.32933(6) 0.03851(7) -0.22026(6) 0.0691(6) Uani 1.000000 .
C6 C 0.4990(10) 0.1001(5) -0.0584(9) 0.038(3) Uani 1.000000 .
H6 H 0.5284(10) 0.0956(5) -0.1050(9) 0.046(4) Uiso 1.000000 R
C7 C 0.5561(9) 0.1299(4) 0.0397(8) 0.029(3) Uani 1.000000 .
C8 C 0.6480(9) 0.1594(4) 0.0652(8) 0.029(3) Uani 1.000000 .
H8 H 0.6660(9) 0.1629(4) 0.0091(8) 0.035(4) Uiso 1.000000 R
N1 N 0.7102(7) 0.1820(4) 0.1571(7) 0.027(2) Uani 1.000000 .
C9 C 0.7890(9) 0.2207(5) 0.1634(8) 0.036(3) Uani 1.000000 .
H9a H 0.8599(9) 0.2113(5) 0.2267(8) 0.043(4) Uiso 1.000000 R
H9b H 0.7940(9) 0.2179(5) 0.0958(8) 0.043(4) Uiso 1.000000 R
C10 C 0.7621(10) 0.2783(5) 0.1758(10) 0.051(4) Uani 1.000000 .
H10a H 0.8129(10) 0.3027(5) 0.1689(10) 0.061(5) Uiso 1.000000 R
H10b H 0.6897(10) 0.2865(5) 0.1137(10) 0.061(5) Uiso 1.000000 R
C11 C 0.7639(10) 0.2924(5) 0.2820(9) 0.042(3) Uani 1.000000 .
H11a H 0.8362(10) 0.2850(5) 0.3449(9) 0.051(4) Uiso 1.000000 R
H11b H 0.7494(10) 0.3318(5) 0.2822(9) 0.051(4) Uiso 1.000000 R
N2 N 0.6874(8) 0.2623(4) 0.2956(8) 0.038(3) Uani 1.000000 .
H2 H 0.6205(8) 0.2724(4) 0.2381(8) 0.045(3) Uiso 1.000000 R
C12 C 0.6908(12) 0.2791(5) 0.3957(10) 0.065(5) Uani 1.000000 .
H12a H 0.7648(12) 0.2764(5) 0.4585(10) 0.078(6) Uiso 1.000000 R
H12b H 0.6670(12) 0.3175(5) 0.3893(10) 0.078(6) Uiso 1.000000 R
C13 C 0.6174(10) 0.2422(6) 0.4140(10) 0.049(4) Uani 1.000000 .
H13a H 0.6196(10) 0.2523(6) 0.4832(10) 0.059(5) Uiso 1.000000 R
H13b H 0.5429(10) 0.2464(6) 0.3528(10) 0.059(5) Uiso 1.000000 R
N3 N 0.6522(8) 0.1849(5) 0.4201(7) 0.039(3) Uani 1.000000 .
H3 H 0.721(8) 0.183(3) 0.492(7) 0.00(2) Uiso 1.000000 .
C14 C 0.5762(10) 0.1461(7) 0.4214(10) 0.056(4) Uani 1.000000 .
H14a H 0.5635(10) 0.1557(7) 0.4823(10) 0.067(5) Uiso 1.000000 R
H14b H 0.5072(10) 0.1495(7) 0.3518(10) 0.067(5) Uiso 1.000000 R
C15 C 0.6150(11) 0.0856(6) 0.4357(10) 0.062(5) Uani 1.000000 .
H15a H 0.6847(11) 0.0829(6) 0.5048(10) 0.074(6) Uiso 1.000000 R
H15b H 0.5634(11) 0.0626(6) 0.4445(10) 0.074(6) Uiso 1.000000 R
C16 C 0.6281(10) 0.0618(5) 0.3444(10) 0.042(4) Uani 1.000000 .
H16a H 0.6433(10) 0.0222(5) 0.3566(10) 0.051(4) Uiso 1.000000 R
H16b H 0.5615(10) 0.0668(5) 0.2729(10) 0.051(4) Uiso 1.000000 R
N4 N 0.7169(8) 0.0899(4) 0.3438(7) 0.036(3) Uani 1.000000 .
C17 C 0.8129(11) 0.0669(5) 0.3870(9) 0.042(4) Uani 1.000000 .
H17 H 0.8184(11) 0.0299(5) 0.4092(9) 0.051(4) Uiso 1.000000 R
C18 C 0.9066(9) 0.0920(5) 0.4030(8) 0.029(3) Uani 1.000000 .
C19 C 0.9900(10) 0.0587(5) 0.4266(9) 0.038(3) Uani 1.000000 .
H19 H 0.9853(10) 0.0205(5) 0.4349(9) 0.046(4) Uiso 1.000000 R
C20 C 1.0826(10) 0.0821(5) 0.4384(9) 0.040(4) Uani 1.000000 .
Br2 Br 1.20226(6) 0.03940(6) 0.45853(6) 0.0592(5) Uani 1.000000 .
C21 C 1.0935(10) 0.1386(5) 0.4316(8) 0.039(4) Uani 1.000000 .
H21 H 1.1575(10) 0.1534(5) 0.4386(8) 0.047(4) Uiso 1.000000 R
C22 C 1.0116(10) 0.1718(5) 0.4148(8) 0.033(3) Uani 1.000000 .
O3 O 1.0148(6) 0.2276(3) 0.4116(6) 0.035(2) Uani 1.000000 .
C23 C 1.0684(10) 0.2506(5) 0.3625(10) 0.046(4) Uani 1.000000 .
H23a H 1.1458(10) 0.247(3) 0.412(3) 0.069(6) Uiso 1.000000 GR
H23b H 1.048(5) 0.232(2) 0.293(4) 0.069(6) Uiso 1.000000 GR
H23c H 1.050(5) 0.2893(10) 0.348(6) 0.069(6) Uiso 1.000000 GR
C24 C 0.9164(10) 0.1496(4) 0.4022(9) 0.029(3) Uani 1.000000 .
O4 O 0.8379(6) 0.1838(3) 0.3873(5) 0.0243(19) Uani 1.000000 .
Mn1 Mn 0.69343(10) 0.17329(7) 0.29268(9) 0.0291(5) Uani 1.000000 .
B1 B 0.8150(12) 0.1385(5) -0.1759(10) 0.028(4) Uani 1.000000 .
C25 C 0.8001(9) 0.2033(5) -0.1619(9) 0.032(3) Uani 1.000000 .
C26 C 0.7294(10) 0.2345(5) -0.2522(9) 0.039(3) Uani 1.000000 .
H26 H 0.6842(10) 0.2162(5) -0.3194(9) 0.047(4) Uiso 1.000000 R
C27 C 0.7212(12) 0.2914(5) -0.2496(11) 0.066(6) Uani 1.000000 .
H27 H 0.6720(12) 0.3113(5) -0.3130(11) 0.080(7) Uiso 1.000000 R
C28 C 0.7898(12) 0.3180(6) -0.1476(14) 0.078(6) Uani 1.000000 .
H28 H 0.7883(12) 0.3565(6) -0.1412(14) 0.094(8) Uiso 1.000000 R
C29 C 0.8582(11) 0.2865(6) -0.0589(11) 0.057(5) Uani 1.000000 .
H29 H 0.9035(11) 0.3040(6) 0.0093(11) 0.068(6) Uiso 1.000000 R
C30 C 0.8636(10) 0.2319(5) -0.0644(9) 0.036(3) Uani 1.000000 .
H30 H 0.9120(10) 0.2122(5) -0.0002(9) 0.043(4) Uiso 1.000000 R
C31 C 0.8669(10) 0.1080(4) -0.0585(9) 0.033(3) Uani 1.000000 .
C32 C 0.7996(10) 0.0822(5) -0.0272(8) 0.036(3) Uani 1.000000 .
H32 H 0.7246(10) 0.0822(5) -0.0767(8) 0.043(4) Uiso 1.000000 R
C33 C 0.8391(11) 0.0569(5) 0.0733(9) 0.041(3) Uani 1.000000 .
H33 H 0.7917(11) 0.0383(5) 0.0904(9) 0.049(4) Uiso 1.000000 R
C34 C 0.9436(12) 0.0584(6) 0.1467(10) 0.059(5) Uani 1.000000 .
H34 H 0.9697(12) 0.0423(6) 0.2169(10) 0.071(6) Uiso 1.000000 R
C35 C 1.0171(10) 0.0845(7) 0.1199(10) 0.067(5) Uani 1.000000 .
H35 H 1.0921(10) 0.0847(7) 0.1695(10) 0.080(6) Uiso 1.000000 R
C36 C 0.9728(11) 0.1086(6) 0.0197(9) 0.054(4) Uani 1.000000 .
H36 H 1.0197(11) 0.1276(6) 0.0025(9) 0.065(5) Uiso 1.000000 R
C37 C 0.8983(9) 0.1332(4) -0.2242(8) 0.028(3) Uani 1.000000 .
C38 C 0.9675(11) 0.0906(5) -0.2010(10) 0.044(4) Uani 1.000000 .
H38 H 0.9743(11) 0.0646(5) -0.1479(10) 0.053(5) Uiso 1.000000 R
C39 C 1.0264(10) 0.0839(5) -0.2500(10) 0.049(4) Uani 1.000000 .
H39 H 1.0686(10) 0.0519(5) -0.2335(10) 0.059(5) Uiso 1.000000 R
C40 C 1.0291(10) 0.1208(6) -0.3224(9) 0.048(4) Uani 1.000000 .
H40 H 1.0734(10) 0.1165(6) -0.3539(9) 0.057(5) Uiso 1.000000 R
C41 C 0.9584(9) 0.1661(5) -0.3455(8) 0.033(3) Uani 1.000000 .
H41 H 0.9547(9) 0.1937(5) -0.3947(8) 0.040(4) Uiso 1.000000 R
C42 C 0.8974(8) 0.1701(5) -0.2988(8) 0.025(3) Uani 1.000000 .
H42 H 0.8505(8) 0.2005(5) -0.3184(8) 0.030(3) Uiso 1.000000 R
C43 C 0.7082(10) 0.1070(5) -0.2559(8) 0.035(3) Uani 1.000000 .
C44 C 0.6045(10) 0.1231(5) -0.2818(10) 0.042(4) Uani 1.000000 .
H44 H 0.5973(10) 0.1583(5) -0.2578(10) 0.050(4) Uiso 1.000000 R
C45 C 0.5134(10) 0.0928(6) -0.3383(10) 0.047(4) Uani 1.000000 .
H45 H 0.4463(10) 0.1076(6) -0.3539(10) 0.056(5) Uiso 1.000000 R
C46 C 0.5185(10) 0.0414(6) -0.3724(9) 0.051(4) Uani 1.000000 .
H46 H 0.4565(10) 0.0191(6) -0.4089(9) 0.061(5) Uiso 1.000000 R
C47 C 0.6165(11) 0.0229(5) -0.3520(9) 0.043(4) Uani 1.000000 .
H47 H 0.6220(11) -0.0120(5) -0.3777(9) 0.052(5) Uiso 1.000000 R
C48 C 0.7079(10) 0.0546(5) -0.2943(8) 0.037(3) Uani 1.000000 .
H48 H 0.7742(10) 0.0396(5) -0.2801(8) 0.044(4) Uiso 1.000000 R


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
O1 C1 1.331(12) . ?
O1 Mn1 1.870(8) . ?
C1 C2 1.363(15) . ?
C1 C7 1.473(16) . ?
C2 O2 1.361(13) . ?
C2 C4 1.347(15) . ?
O2 C3 1.419(15) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(15) . ?
C5 Br1 1.897(11) . ?
C5 C6 1.328(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(15) . ?
C7 C8 1.391(15) . ?
C8 H8 0.9500 . ?
C8 N1 1.273(13) . ?
N1 C9 1.451(14) . ?
N1 Mn1 2.050(8) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C9 C10 1.497(16) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C11 1.520(16) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 N2 1.420(15) . ?
N2 H2 0.9300 . ?
N2 C12 1.445(15) . ?
N2 Mn1 2.185(10) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.511(18) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 N3 1.480(16) . ?
N3 H3 1.00(9) . ?
N3 C14 1.459(17) . ?
N3 Mn1 2.172(9) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.565(19) . ?
C15 H15a 0.9900 . ?
C15 H15b 0.9900 . ?
C15 C16 1.506(17) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 N4 1.460(14) . ?
N4 C17 1.328(15) . ?
N4 Mn1 2.139(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(16) . ?
C18 C19 1.353(15) . ?
C18 C24 1.418(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(17) . ?
C20 Br2 1.916(12) . ?
C20 C21 1.404(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(15) . ?
C22 O3 1.371(13) . ?
C22 C24 1.406(16) . ?
O3 C23 1.389(13) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 O4 1.341(13) . ?
O4 Mn1 1.845(7) . ?
B1 C25 1.627(17) . ?
B1 C31 1.615(16) . ?
B1 C37 1.657(17) . ?
B1 C43 1.581(18) . ?
C25 C26 1.393(15) . ?
C25 C30 1.397(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.429(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.347(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(16) . ?
C31 C36 1.365(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.334(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.441(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.356(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(17) . ?
C37 C42 1.382(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.346(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.431(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.340(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.409(16) . ?
C43 C48 1.393(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.365(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(16) . ?
C48 H48 0.9500 . ?

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
Mn1 O1 C1 126.6(7) . . ?
C2 C1 O1 120.6(10) . . ?
C7 C1 O1 120.0(10) . . ?
C7 C1 C2 119.4(10) . . ?
O2 C2 C1 112.8(10) . . ?
C4 C2 C1 124.0(10) . . ?
C4 C2 O2 123.1(11) . . ?
C3 O2 C2 117.0(9) . . ?
H3a C3 O2 109.5 . . ?
H3b C3 O2 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 O2 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4 C4 C2 122.1(7) . . ?
C5 C4 C2 115.8(10) . . ?
C5 C4 H4 122.1(7) . . ?
Br1 C5 C4 115.2(8) . . ?
C6 C5 C4 124.8(11) . . ?
C6 C5 Br1 119.9(9) . . ?
H6 C6 C5 119.5(7) . . ?
C7 C6 C5 121.1(11) . . ?
C7 C6 H6 119.5(7) . . ?
C6 C7 C1 114.7(11) . . ?
C8 C7 C1 121.7(10) . . ?
C8 C7 C6 122.6(10) . . ?
H8 C8 C7 117.1(6) . . ?
N1 C8 C7 125.8(10) . . ?
N1 C8 H8 117.1(6) . . ?
C9 N1 C8 118.7(9) . . ?
Mn1 N1 C8 123.1(8) . . ?
Mn1 N1 C9 117.9(6) . . ?
H9a C9 N1 109.1(5) . . ?
H9b C9 N1 109.1(5) . . ?
H9b C9 H9a 107.9 . . ?
C10 C9 N1 112.4(10) . . ?
C10 C9 H9a 109.1(6) . . ?
C10 C9 H9b 109.1(6) . . ?
H10a C10 C9 108.1(7) . . ?
H10b C10 C9 108.1(6) . . ?
H10b C10 H10a 107.3 . . ?
C11 C10 C9 116.9(10) . . ?
C11 C10 H10a 108.1(7) . . ?
C11 C10 H10b 108.1(7) . . ?
H11a C11 C10 109.1(7) . . ?
H11b C11 C10 109.1(7) . . ?
H11b C11 H11a 107.8 . . ?
N2 C11 C10 112.5(10) . . ?
N2 C11 H11a 109.1(6) . . ?
N2 C11 H11b 109.1(7) . . ?
H2 N2 C11 106.5(6) . . ?
C12 N2 C11 109.5(10) . . ?
C12 N2 H2 106.5(7) . . ?
Mn1 N2 C11 118.4(8) . . ?
Mn1 N2 H2 106.5(3) . . ?
Mn1 N2 C12 108.8(8) . . ?
H12a C12 N2 110.1(7) . . ?
H12b C12 N2 110.1(7) . . ?
H12b C12 H12a 108.4 . . ?
C13 C12 N2 108.0(10) . . ?
C13 C12 H12a 110.1(7) . . ?
C13 C12 H12b 110.1(7) . . ?
H13a C13 C12 109.8(6) . . ?
H13b C13 C12 109.8(7) . . ?
H13b C13 H13a 108.237736056(16) . . ?
N3 C13 C12 109.5(10) . . ?
N3 C13 H13a 109.8(6) . . ?
N3 C13 H13b 109.8(6) . . ?
H3 N3 C13 104(5) . . ?
C14 N3 C13 112.6(11) . . ?
C14 N3 H3 109(5) . . ?
Mn1 N3 C13 107.6(7) . . ?
Mn1 N3 H3 106(5) . . ?
Mn1 N3 C14 116.4(7) . . ?
H14a C14 N3 108.9(6) . . ?
H14b C14 N3 108.9(6) . . ?
H14b C14 H14a 107.7 . . ?
C15 C14 N3 113.4(11) . . ?
C15 C14 H14a 108.9(6) . . ?
C15 C14 H14b 108.9(7) . . ?
H15a C15 C14 108.1(7) . . ?
H15b C15 C14 108.1(7) . . ?
H15b C15 H15a 107.3 . . ?
C16 C15 C14 116.7(11) . . ?
C16 C15 H15a 108.1(7) . . ?
C16 C15 H15b 108.1(7) . . ?
H16a C16 C15 110.1(8) . . ?
H16b C16 C15 110.1(7) . . ?
H16b C16 H16a 108.437454126(15) . . ?
N4 C16 C15 107.9(10) . . ?
N4 C16 H16a 110.1(6) . . ?
N4 C16 H16b 110.1(6) . . ?
C17 N4 C16 121.0(10) . . ?
Mn1 N4 C16 117.5(8) . . ?
Mn1 N4 C17 120.9(9) . . ?
H17 C17 N4 116.9(7) . . ?
C18 C17 N4 126.1(11) . . ?
C18 C17 H17 116.9(7) . . ?
C19 C18 C17 116.3(11) . . ?
C24 C18 C17 122.0(11) . . ?
C24 C18 C19 121.6(11) . . ?
H19 C19 C18 121.1(7) . . ?
C20 C19 C18 117.7(11) . . ?
C20 C19 H19 121.1(7) . . ?
Br2 C20 C19 122.4(9) . . ?
C21 C20 C19 122.4(11) . . ?
C21 C20 Br2 115.2(10) . . ?
H21 C21 C20 120.4(8) . . ?
C22 C21 C20 119.1(12) . . ?
C22 C21 H21 120.4(8) . . ?
O3 C22 C21 124.3(12) . . ?
C24 C22 C21 120.1(11) . . ?
C24 C22 O3 115.5(10) . . ?
C23 O3 C22 117.2(9) . . ?
H23a C23 O3 109.5 . . ?
H23b C23 O3 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 O3 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C22 C24 C18 118.7(11) . . ?
O4 C24 C18 123.0(11) . . ?
O4 C24 C22 118.3(10) . . ?
Mn1 O4 C24 125.9(7) . . ?
N1 Mn1 O1 87.6(3) . . ?
N2 Mn1 O1 94.9(4) . . ?
N2 Mn1 N1 86.4(4) . . ?
N3 Mn1 O1 86.1(3) . . ?
N3 Mn1 N1 164.3(4) . . ?
N3 Mn1 N2 79.8(4) . . ?
N4 Mn1 O1 93.8(4) . . ?
N4 Mn1 N1 109.9(4) . . ?
N4 Mn1 N2 161.9(3) . . ?
N4 Mn1 N3 84.9(4) . . ?
O4 Mn1 O1 178.5(4) . . ?
O4 Mn1 N1 92.2(3) . . ?
O4 Mn1 N2 83.6(3) . . ?
O4 Mn1 N3 93.7(3) . . ?
O4 Mn1 N4 87.7(4) . . ?
C31 B1 C25 110.6(9) . . ?
C37 B1 C25 107.0(9) . . ?
C37 B1 C31 108.8(10) . . ?
C43 B1 C25 115.0(11) . . ?
C43 B1 C31 106.7(9) . . ?
C43 B1 C37 108.6(9) . . ?
C26 C25 B1 120.5(11) . . ?
C30 C25 B1 123.2(11) . . ?
C30 C25 C26 116.0(11) . . ?
H26 C26 C25 118.1(7) . . ?
C27 C26 C25 123.8(12) . . ?
C27 C26 H26 118.1(8) . . ?
H27 C27 C26 121.4(8) . . ?
C28 C27 C26 117.1(13) . . ?
C28 C27 H27 121.4(8) . . ?
H28 C28 C27 120.8(8) . . ?
C29 C28 C27 118.3(12) . . ?
C29 C28 H28 120.8(9) . . ?
H29 C29 C28 118.6(9) . . ?
C30 C29 C28 122.8(13) . . ?
C30 C29 H29 118.6(8) . . ?
C29 C30 C25 121.9(12) . . ?
H30 C30 C25 119.1(7) . . ?
H30 C30 C29 119.1(8) . . ?
C32 C31 B1 119.4(11) . . ?
C36 C31 B1 125.2(12) . . ?
C36 C31 C32 115.1(11) . . ?
H32 C32 C31 119.0(7) . . ?
C33 C32 C31 122.0(12) . . ?
C33 C32 H32 119.0(8) . . ?
H33 C33 C32 119.8(8) . . ?
C34 C33 C32 120.4(13) . . ?
C34 C33 H33 119.8(8) . . ?
H34 C34 C33 119.8(8) . . ?
C35 C34 C33 120.4(12) . . ?
C35 C34 H34 119.8(7) . . ?
H35 C35 C34 122.0(7) . . ?
C36 C35 C34 116.0(12) . . ?
C36 C35 H35 122.0(8) . . ?
C35 C36 C31 125.9(14) . . ?
H36 C36 C31 117.0(8) . . ?
H36 C36 C35 117.0(8) . . ?
C38 C37 B1 123.8(10) . . ?
C42 C37 B1 121.9(10) . . ?
C42 C37 C38 114.1(11) . . ?
H38 C38 C37 118.5(7) . . ?
C39 C38 C37 123.0(12) . . ?
C39 C38 H38 118.5(8) . . ?
H39 C39 C38 118.0(8) . . ?
C40 C39 C38 123.9(13) . . ?
C40 C39 H39 118.0(8) . . ?
H40 C40 C39 123.3(8) . . ?
C41 C40 C39 113.3(11) . . ?
C41 C40 H40 123.3(7) . . ?
H41 C41 C40 119.5(7) . . ?
C42 C41 C40 121.0(11) . . ?
C42 C41 H41 119.5(7) . . ?
C41 C42 C37 124.5(11) . . ?
H42 C42 C37 117.8(7) . . ?
H42 C42 C41 117.8(7) . . ?
C44 C43 B1 125.3(11) . . ?
C48 C43 B1 122.6(12) . . ?
C48 C43 C44 111.2(11) . . ?
H44 C44 C43 117.0(7) . . ?
C45 C44 C43 125.9(12) . . ?
C45 C44 H44 117.0(8) . . ?
H45 C45 C44 120.0(8) . . ?
C46 C45 C44 120.1(13) . . ?
C46 C45 H45 120.0(8) . . ?
H46 C46 C45 121.2(8) . . ?
C47 C46 C45 117.6(12) . . ?
C47 C46 H46 121.2(8) . . ?
H47 C47 C46 119.5(8) . . ?
C48 C47 C46 121.1(12) . . ?
C48 C47 H47 119.5(8) . . ?
C47 C48 C43 124.1(12) . . ?
H48 C48 C43 118.0(8) . . ?
H48 C48 C47 118.0(8) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
