# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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 
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data_mo_mn_3p_nrte_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2218826'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_audit_creation_date             2022-12-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.095(C21 H25 Mn N6 O3), 0.095(C24 H20 B)'
_chemical_formula_sum            'C4.29 H4.29 B0.10 Mn0.10 N0.57 O0.29'
_chemical_formula_weight         74.63
_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                   11.2760(12)
_cell_length_b                   14.8557(15)
_cell_length_c                   25.600(3)
_cell_angle_alpha                89.775(4)
_cell_angle_beta                 84.127(4)
_cell_angle_gamma                67.815(4)
_cell_volume                     3947.2(7)
_cell_formula_units_Z            42
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.149
_cell_measurement_theta_min      2.175
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0781 after correction.
The Ratio of minimum to maximum transmission is 0.9251.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.298
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13956
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.104
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         0.800
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON III DUO'
_diffrn_measurement_method       Mo
_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                12366
_reflns_number_total             13956
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         13956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.105
_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)+(0.0625P)²+21.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2062
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.78662
 0.21338
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C28(H28A,H28B), C27(H27A,H27B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C9(H9), C4(H4), C3(H3), C2(H2), C1(H1),
 C20(H20), C19(H19), C18(H18), C17(H17), C30(H30), C31(H31), C32(H32), C33(H33),
  C22(H22), C23(H23), C24(H24), C25(H25), C38(H38), C39(H39), C40(H40),
 C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
 C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69),
  C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77),
 C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87),
  C88(H88), C89(H89), C90(H90)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn2 Mn 0.72311(7) 0.25458(6) 0.80750(3) 0.01884(19) Uani 1 1 d . . . . .
Mn1 Mn 0.26272(7) 0.24800(6) 0.68137(3) 0.01928(19) Uani 1 1 d . . . . .
O3 O 0.2823(4) 0.2757(3) 0.83377(15) 0.0281(9) Uani 1 1 d . . . . .
O2 O 0.3871(4) 0.2146(3) 0.75729(16) 0.0298(9) Uani 1 1 d . . . . .
O1 O 0.1854(3) 0.3072(3) 0.76276(15) 0.0246(8) Uani 1 1 d . . . . .
O5 O 0.8887(4) 0.2025(3) 0.73144(16) 0.0294(9) Uani 1 1 d . . . . .
O6 O 0.8309(4) 0.2635(3) 0.65622(15) 0.0255(8) Uani 1 1 d . . . . .
O4 O 0.6931(3) 0.3027(3) 0.72591(15) 0.0260(8) Uani 1 1 d . . . . .
N3 N 0.2384(4) 0.1044(3) 0.69796(18) 0.0233(10) Uani 1 1 d . . . . .
N2 N 0.2243(4) 0.1930(3) 0.60182(17) 0.0210(9) Uani 1 1 d . . . . .
N1 N 0.0627(4) 0.3511(3) 0.66264(17) 0.0197(9) Uani 1 1 d . . . . .
N4 N 0.4675(4) 0.1722(3) 0.63709(19) 0.0227(10) Uani 1 1 d . . . . .
N5 N 0.3372(4) 0.3686(3) 0.65932(17) 0.0196(9) Uani 1 1 d . . . . .
N9 N 0.7013(4) 0.1102(3) 0.80011(18) 0.0224(9) Uani 1 1 d . . . . .
N8 N 0.6398(4) 0.2287(3) 0.89032(17) 0.0201(9) Uani 1 1 d . . . . .
N7 N 0.5143(4) 0.3648(3) 0.82324(17) 0.0210(9) Uani 1 1 d . . . . .
N10 N 0.9052(4) 0.1872(3) 0.85305(18) 0.0203(9) Uani 1 1 d . . . . .
N11 N 0.7922(4) 0.3760(3) 0.82400(17) 0.0227(10) Uani 1 1 d . . . . .
N6 N 0.2857(4) 0.2658(3) 0.78550(17) 0.0201(9) Uani 1 1 d . . . . .
N12 N 0.8065(4) 0.2560(3) 0.70368(17) 0.0182(9) Uani 1 1 d . . . . .
C8 C 0.1930(5) 0.0689(4) 0.6593(2) 0.0224(11) Uani 1 1 d . . . . .
C12 C 0.2750(5) 0.0499(4) 0.7396(2) 0.0271(12) Uani 1 1 d . . . . .
H12 H 0.305314 0.075331 0.767076 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2708(6) -0.0420(4) 0.7447(3) 0.0315(13) Uani 1 1 d . . . . .
H11 H 0.297218 -0.078797 0.774791 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2268(5) -0.0779(4) 0.7043(3) 0.0316(13) Uani 1 1 d . . . . .
H10 H 0.222784 -0.140586 0.706468 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1889(5) -0.0237(4) 0.6611(2) 0.0278(12) Uani 1 1 d . . . . .
H9 H 0.160430 -0.048779 0.632965 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1454(5) 0.1340(4) 0.6148(2) 0.0216(11) Uani 1 1 d . . . . .
H7A H 0.148599 0.094005 0.583440 0.026 Uiso 1 1 calc R U . . .
H7B H 0.054570 0.177831 0.624525 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1502(5) 0.2805(4) 0.5748(2) 0.0235(11) Uani 1 1 d . . . . .
H6A H 0.113749 0.261681 0.544988 0.028 Uiso 1 1 calc R U . . .
H6B H 0.208026 0.312998 0.560437 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0425(5) 0.3502(4) 0.6119(2) 0.0208(11) Uani 1 1 d . . . . .
C4 C -0.0709(5) 0.4113(4) 0.5941(2) 0.0238(11) Uani 1 1 d . . . . .
H4 H -0.082705 0.410001 0.557974 0.029 Uiso 1 1 calc R U . . .
C3 C -0.1676(5) 0.4747(4) 0.6296(2) 0.0261(12) Uani 1 1 d . . . . .
H3 H -0.246097 0.517871 0.618146 0.031 Uiso 1 1 calc R U . . .
C2 C -0.1468(5) 0.4735(4) 0.6820(2) 0.0245(11) Uani 1 1 d . . . . .
H2 H -0.211448 0.515420 0.707245 0.029 Uiso 1 1 calc R U . . .
C1 C -0.0314(5) 0.4109(4) 0.6970(2) 0.0225(11) Uani 1 1 d . . . . .
H1 H -0.017979 0.410134 0.733068 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3473(5) 0.1350(4) 0.5702(2) 0.0266(12) Uani 1 1 d . . . . .
H13A H 0.334974 0.139516 0.532355 0.032 Uiso 1 1 calc R U . . .
H13B H 0.374206 0.065789 0.579263 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4519(5) 0.1722(4) 0.5806(2) 0.0260(12) Uani 1 1 d . . . . .
H14A H 0.534583 0.130325 0.560785 0.031 Uiso 1 1 calc R U . . .
H14B H 0.429009 0.239085 0.567950 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5419(5) 0.2310(4) 0.6483(2) 0.0254(12) Uani 1 1 d . . . . .
H15A H 0.620685 0.211602 0.623073 0.030 Uiso 1 1 calc R U . . .
H15B H 0.568873 0.217937 0.684089 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4650(5) 0.3387(4) 0.6445(2) 0.0208(11) Uani 1 1 d . . . . .
C20 C 0.2674(5) 0.4649(4) 0.6589(2) 0.0221(11) Uani 1 1 d . . . . .
H20 H 0.177300 0.487415 0.669246 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3197(6) 0.5321(4) 0.6444(2) 0.0269(12) Uani 1 1 d . . . . .
H19 H 0.266691 0.599280 0.644875 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4503(5) 0.5009(4) 0.6291(2) 0.0271(12) Uani 1 1 d . . . . .
H18 H 0.488825 0.546019 0.618714 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5233(5) 0.4028(4) 0.6293(2) 0.0242(12) Uani 1 1 d . . . . .
H17 H 0.613433 0.379318 0.618908 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5391(5) 0.0719(4) 0.6534(3) 0.0304(13) Uani 1 1 d . . . . .
H21A H 0.543595 0.072488 0.691380 0.046 Uiso 1 1 calc R U . . .
H21B H 0.626461 0.047248 0.634992 0.046 Uiso 1 1 calc R U . . .
H21C H 0.494440 0.029723 0.644471 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6394(5) 0.0860(4) 0.8429(2) 0.0228(11) Uani 1 1 d . . . . .
C30 C 0.6456(5) -0.0071(4) 0.8502(2) 0.0282(12) Uani 1 1 d . . . . .
H30 H 0.602085 -0.021947 0.880703 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7164(6) -0.0799(4) 0.8122(3) 0.0318(13) Uani 1 1 d . . . . .
H31 H 0.723155 -0.145082 0.816884 0.038 Uiso 1 1 calc R U . . .
C32 C 0.7761(6) -0.0557(4) 0.7681(2) 0.0315(13) Uani 1 1 d . . . . .
H32 H 0.823097 -0.103450 0.741202 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7665(5) 0.0397(4) 0.7634(2) 0.0269(12) Uani 1 1 d . . . . .
H33 H 0.808023 0.056009 0.732811 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5648(5) 0.1685(4) 0.8824(2) 0.0223(11) Uani 1 1 d . . . . .
H28A H 0.481921 0.209128 0.869608 0.027 Uiso 1 1 calc R U . . .
H28B H 0.545685 0.141751 0.916293 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5567(5) 0.3261(4) 0.9130(2) 0.0254(12) Uani 1 1 d . . . . .
H27A H 0.611068 0.360834 0.923006 0.030 Uiso 1 1 calc R U . . .
H27B H 0.504301 0.319316 0.945116 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4690(5) 0.3842(4) 0.8740(2) 0.0200(11) Uani 1 1 d . . . . .
C22 C 0.4386(5) 0.4145(4) 0.7871(2) 0.0207(11) Uani 1 1 d . . . . .
H22 H 0.469907 0.400775 0.750955 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3161(5) 0.4853(4) 0.8005(2) 0.0227(11) Uani 1 1 d . . . . .
H23 H 0.264254 0.518734 0.774168 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2716(5) 0.5058(4) 0.8534(2) 0.0264(12) Uani 1 1 d . . . . .
H24 H 0.189076 0.554363 0.863953 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3492(5) 0.4547(4) 0.8905(2) 0.0243(11) Uani 1 1 d . . . . .
H25 H 0.320734 0.467649 0.926897 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7439(5) 0.1781(4) 0.9237(2) 0.0233(11) Uani 1 1 d . . . . .
H34A H 0.770316 0.106801 0.918761 0.028 Uiso 1 1 calc R U . . .
H34B H 0.711443 0.195921 0.961117 0.028 Uiso 1 1 calc R U . . .
C35 C 0.8587(5) 0.2058(4) 0.9093(2) 0.0222(11) Uani 1 1 d . . . . .
H35A H 0.834482 0.275636 0.918329 0.027 Uiso 1 1 calc R U . . .
H35B H 0.929175 0.167998 0.930247 0.027 Uiso 1 1 calc R U . . .
C36 C 0.9877(5) 0.2415(4) 0.8375(2) 0.0241(12) Uani 1 1 d . . . . .
H36A H 1.030041 0.220298 0.801367 0.029 Uiso 1 1 calc R U . . .
H36B H 1.055784 0.226986 0.861355 0.029 Uiso 1 1 calc R U . . .
C37 C 0.9107(5) 0.3489(4) 0.8394(2) 0.0210(11) Uani 1 1 d . . . . .
C38 C 0.9612(5) 0.4158(4) 0.8543(2) 0.0261(12) Uani 1 1 d . . . . .
H38 H 1.045517 0.394693 0.864916 0.031 Uiso 1 1 calc R U . . .
C39 C 0.8851(6) 0.5145(4) 0.8534(2) 0.0279(12) Uani 1 1 d . . . . .
H39 H 0.916906 0.561852 0.863614 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7634(6) 0.5432(4) 0.8374(2) 0.0275(12) Uani 1 1 d . . . . .
H40 H 0.710292 0.610172 0.836226 0.033 Uiso 1 1 calc R U . . .
C41 C 0.7212(6) 0.4723(4) 0.8233(2) 0.0264(12) Uani 1 1 d . . . . .
H41 H 0.637220 0.492045 0.812489 0.032 Uiso 1 1 calc R U . . .
C42 C 0.9804(5) 0.0824(4) 0.8414(2) 0.0257(12) Uani 1 1 d . . . . .
H42A H 1.009782 0.071715 0.803718 0.039 Uiso 1 1 calc R U . . .
H42B H 0.926062 0.045494 0.851226 0.039 Uiso 1 1 calc R U . . .
H42C H 1.055139 0.060556 0.861437 0.039 Uiso 1 1 calc R U . . .
C43 C 0.7776(5) -0.2408(4) 0.5895(2) 0.0210(11) Uani 1 1 d . . . . .
C44 C 0.7608(5) -0.3067(4) 0.5549(2) 0.0242(11) Uani 1 1 d . . . . .
H44 H 0.834570 -0.352765 0.535134 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6395(6) -0.3072(4) 0.5484(2) 0.0288(12) Uani 1 1 d . . . . .
H45 H 0.631944 -0.352280 0.523964 0.035 Uiso 1 1 calc R U . . .
C46 C 0.5309(6) -0.2428(4) 0.5771(2) 0.0299(13) Uani 1 1 d . . . . .
H46 H 0.448425 -0.243282 0.572807 0.036 Uiso 1 1 calc R U . . .
C47 C 0.5431(6) -0.1774(4) 0.6123(2) 0.0307(13) Uani 1 1 d . . . . .
H47 H 0.468950 -0.132637 0.632519 0.037 Uiso 1 1 calc R U . . .
C48 C 0.6635(5) -0.1772(4) 0.6180(2) 0.0273(12) Uani 1 1 d . . . . .
H48 H 0.669489 -0.131712 0.642574 0.033 Uiso 1 1 calc R U . . .
C49 C 1.0409(5) -0.3003(4) 0.5615(2) 0.0195(11) Uani 1 1 d . . . . .
C50 C 1.0751(5) -0.4019(4) 0.5604(2) 0.0211(11) Uani 1 1 d . . . . .
H50 H 1.018092 -0.427804 0.578554 0.025 Uiso 1 1 calc R U . . .
C51 C 1.1893(5) -0.4653(4) 0.5335(2) 0.0250(12) Uani 1 1 d . . . . .
H51 H 1.208275 -0.533288 0.533148 0.030 Uiso 1 1 calc R U . . .
C52 C 1.2755(5) -0.4307(4) 0.5072(2) 0.0260(12) Uani 1 1 d . . . . .
H52 H 1.354330 -0.474314 0.489386 0.031 Uiso 1 1 calc R U . . .
C53 C 1.2449(5) -0.3308(4) 0.5074(2) 0.0280(12) Uani 1 1 d . . . . .
H53 H 1.302924 -0.305637 0.489452 0.034 Uiso 1 1 calc R U . . .
C54 C 1.1294(5) -0.2678(4) 0.5338(2) 0.0265(12) Uani 1 1 d . . . . .
H54 H 1.109921 -0.199777 0.532987 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8899(5) -0.1153(4) 0.5887(2) 0.0196(11) Uani 1 1 d . . . . .
C56 C 0.8519(6) -0.0756(4) 0.5403(2) 0.0266(12) Uani 1 1 d . . . . .
H56 H 0.837621 -0.115852 0.514899 0.032 Uiso 1 1 calc R U . . .
C57 C 0.8340(6) 0.0191(4) 0.5277(2) 0.0288(12) Uani 1 1 d . . . . .
H57 H 0.809449 0.042046 0.494221 0.035 Uiso 1 1 calc R U . . .
C58 C 0.8522(5) 0.0805(4) 0.5641(2) 0.0280(13) Uani 1 1 d . . . . .
H58 H 0.840917 0.145397 0.555768 0.034 Uiso 1 1 calc R U . . .
C59 C 0.8870(5) 0.0457(4) 0.6126(2) 0.0236(11) Uani 1 1 d . . . . .
H59 H 0.898618 0.087010 0.638179 0.028 Uiso 1 1 calc R U . . .
C60 C 0.9051(5) -0.0505(4) 0.6242(2) 0.0213(11) Uani 1 1 d . . . . .
H60 H 0.928890 -0.072668 0.657915 0.026 Uiso 1 1 calc R U . . .
C61 C 0.9476(5) -0.2596(3) 0.6593(2) 0.0185(10) Uani 1 1 d . . . . .
C62 C 1.0516(5) -0.2467(4) 0.6795(2) 0.0238(11) Uani 1 1 d . . . . .
H62 H 1.101901 -0.219438 0.657814 0.029 Uiso 1 1 calc R U . . .
C63 C 1.0838(5) -0.2720(4) 0.7297(2) 0.0270(12) Uani 1 1 d . . . . .
H63 H 1.154137 -0.261062 0.741888 0.032 Uiso 1 1 calc R U . . .
C64 C 1.0131(5) -0.3138(4) 0.7625(2) 0.0275(12) Uani 1 1 d . . . . .
H64 H 1.033746 -0.330636 0.797195 0.033 Uiso 1 1 calc R U . . .
C65 C 0.9130(6) -0.3297(4) 0.7433(2) 0.0290(13) Uani 1 1 d . . . . .
H65 H 0.865863 -0.360138 0.764477 0.035 Uiso 1 1 calc R U . . .
C66 C 0.8799(5) -0.3019(4) 0.6933(2) 0.0236(11) Uani 1 1 d . . . . .
H66 H 0.808398 -0.312095 0.681660 0.028 Uiso 1 1 calc R U . . .
C67 C 0.2208(5) 0.7540(4) 0.9180(2) 0.0274(12) Uani 1 1 d . . . . .
C68 C 0.1108(5) 0.7920(4) 0.8912(3) 0.0317(13) Uani 1 1 d . . . . .
H68 H 0.109086 0.835420 0.863680 0.038 Uiso 1 1 calc R U . . .
C69 C 0.0038(6) 0.7674(5) 0.9042(3) 0.0369(15) Uani 1 1 d . . . . .
H69 H -0.069807 0.795698 0.885772 0.044 Uiso 1 1 calc R U . . .
C70 C 0.0024(6) 0.7038(5) 0.9425(3) 0.0415(16) Uani 1 1 d . . . . .
H70 H -0.070130 0.686372 0.950314 0.050 Uiso 1 1 calc R U . . .
C71 C 0.1104(6) 0.6648(5) 0.9701(2) 0.0342(14) Uani 1 1 d . . . . .
H71 H 0.111534 0.620691 0.997163 0.041 Uiso 1 1 calc R U . . .
C72 C 0.2161(6) 0.6907(4) 0.9578(2) 0.0278(12) Uani 1 1 d . . . . .
H72 H 0.288047 0.664150 0.977253 0.033 Uiso 1 1 calc R U . . .
C73 C 0.4643(5) 0.7365(4) 0.9362(2) 0.0251(12) Uani 1 1 d . . . . .
C74 C 0.5275(6) 0.7872(5) 0.9600(2) 0.0326(13) Uani 1 1 d . . . . .
H74 H 0.490587 0.856326 0.961669 0.039 Uiso 1 1 calc R U . . .
C75 C 0.6446(6) 0.7392(5) 0.9818(3) 0.0374(15) Uani 1 1 d . . . . .
H75 H 0.686774 0.776074 0.996554 0.045 Uiso 1 1 calc R U . . .
C76 C 0.6972(6) 0.6400(5) 0.9816(3) 0.0378(15) Uani 1 1 d . . . . .
H76 H 0.775592 0.607614 0.996385 0.045 Uiso 1 1 calc R U . . .
C77 C 0.6354(6) 0.5868(5) 0.9596(2) 0.0345(14) Uani 1 1 d . . . . .
H77 H 0.670703 0.517798 0.959923 0.041 Uiso 1 1 calc R U . . .
C78 C 0.5211(5) 0.6346(4) 0.9369(2) 0.0276(12) Uani 1 1 d . . . . .
H78 H 0.480897 0.597000 0.921525 0.033 Uiso 1 1 calc R U . . .
C79 C 0.4028(5) 0.7588(4) 0.8407(2) 0.0218(11) Uani 1 1 d . . . . .
C80 C 0.3627(5) 0.7059(4) 0.8067(2) 0.0263(12) Uani 1 1 d . . . . .
H80 H 0.292392 0.688038 0.818790 0.032 Uiso 1 1 calc R U . . .
C81 C 0.4210(6) 0.6780(4) 0.7557(2) 0.0290(12) Uani 1 1 d . . . . .
H81 H 0.390840 0.641134 0.734152 0.035 Uiso 1 1 calc R U . . .
C82 C 0.5224(5) 0.7033(4) 0.7360(2) 0.0282(13) Uani 1 1 d . . . . .
H82 H 0.561841 0.684814 0.700995 0.034 Uiso 1 1 calc R U . . .
C83 C 0.5647(5) 0.7560(4) 0.7684(2) 0.0292(13) Uani 1 1 d . . . . .
H83 H 0.632737 0.775730 0.755361 0.035 Uiso 1 1 calc R U . . .
C84 C 0.5091(5) 0.7807(4) 0.8198(2) 0.0278(12) Uani 1 1 d . . . . .
H84 H 0.543953 0.813570 0.841856 0.033 Uiso 1 1 calc R U . . .
C85 C 0.2839(5) 0.9085(4) 0.9148(2) 0.0243(11) Uani 1 1 d . . . . .
C86 C 0.3252(5) 0.9750(4) 0.8872(2) 0.0287(13) Uani 1 1 d . . . . .
H86 H 0.384117 0.952564 0.856414 0.034 Uiso 1 1 calc R U . . .
C87 C 0.2829(6) 1.0734(4) 0.9032(3) 0.0335(14) Uani 1 1 d . . . . .
H87 H 0.314254 1.115688 0.883514 0.040 Uiso 1 1 calc R U . . .
C88 C 0.1963(6) 1.1089(5) 0.9473(3) 0.0355(14) Uani 1 1 d . . . . .
H88 H 0.168144 1.175353 0.958364 0.043 Uiso 1 1 calc R U . . .
C89 C 0.1506(6) 1.0461(5) 0.9755(3) 0.0335(14) Uani 1 1 d . . . . .
H89 H 0.090477 1.069565 1.005888 0.040 Uiso 1 1 calc R U . . .
C90 C 0.1931(5) 0.9492(4) 0.9591(2) 0.0286(12) Uani 1 1 d . . . . .
H90 H 0.159503 0.908043 0.978627 0.034 Uiso 1 1 calc R U . . .
B1 B 0.9132(5) -0.2302(4) 0.5990(2) 0.0188(12) Uani 1 1 d . . . . .
B2 B 0.3405(6) 0.7894(4) 0.9025(3) 0.0229(13) 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
Mn2 O5 2.460(4) . ?
Mn2 O4 2.223(4) . ?
Mn2 N9 2.261(4) . ?
Mn2 N8 2.321(4) . ?
Mn2 N7 2.299(4) . ?
Mn2 N10 2.346(4) . ?
Mn2 N11 2.275(5) . ?
Mn1 O2 2.453(4) . ?
Mn1 O1 2.222(4) . ?
Mn1 N3 2.284(5) . ?
Mn1 N2 2.337(5) . ?
Mn1 N1 2.296(4) . ?
Mn1 N4 2.323(4) . ?
Mn1 N5 2.295(4) . ?
O3 N6 1.240(6) . ?
O2 N6 1.260(6) . ?
O1 N6 1.266(6) . ?
O5 N12 1.253(6) . ?
O6 N12 1.232(6) . ?
O4 N12 1.275(6) . ?
N3 C8 1.353(7) . ?
N3 C12 1.340(7) . ?
N2 C7 1.482(7) . ?
N2 C6 1.469(7) . ?
N2 C13 1.482(7) . ?
N1 C5 1.342(7) . ?
N1 C1 1.339(7) . ?
N4 C14 1.475(7) . ?
N4 C15 1.468(7) . ?
N4 C21 1.483(7) . ?
N5 C16 1.350(7) . ?
N5 C20 1.349(7) . ?
N9 C29 1.359(7) . ?
N9 C33 1.343(7) . ?
N8 C28 1.470(7) . ?
N8 C27 1.477(7) . ?
N8 C34 1.485(6) . ?
N7 C26 1.337(7) . ?
N7 C22 1.346(7) . ?
N10 C35 1.472(7) . ?
N10 C36 1.471(7) . ?
N10 C42 1.479(7) . ?
N11 C37 1.343(7) . ?
N11 C41 1.351(7) . ?
C8 C9 1.394(8) . ?
C8 C7 1.499(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.373(9) . ?
C9 H9 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.507(7) . ?
C5 C4 1.381(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.384(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.375(8) . ?
C1 H1 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.525(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(7) . ?
C16 C17 1.382(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.370(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.377(8) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 C30 1.371(8) . ?
C29 C28 1.513(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(8) . ?
C33 H33 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.508(7) . ?
C26 C25 1.385(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(8) . ?
C25 H25 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.512(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.500(7) . ?
C37 C38 1.390(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(8) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.400(8) . ?
C43 C48 1.406(8) . ?
C43 B1 1.636(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.410(7) . ?
C49 C54 1.395(8) . ?
C49 B1 1.634(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.407(8) . ?
C55 C60 1.396(7) . ?
C55 B1 1.650(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.400(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.405(8) . ?
C61 C66 1.398(7) . ?
C61 B1 1.650(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.399(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.404(8) . ?
C67 C72 1.393(8) . ?
C67 B2 1.637(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.396(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.363(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.398(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.392(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(8) . ?
C73 C78 1.404(8) . ?
C73 B2 1.650(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.414(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.365(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.389(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.400(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.393(8) . ?
C79 C84 1.410(8) . ?
C79 B2 1.655(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.389(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.380(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.379(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.387(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.403(8) . ?
C85 C90 1.414(8) . ?
C85 B2 1.656(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.403(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.392(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.385(8) . ?
C90 H90 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
O4 Mn2 O5 54.78(13) . . ?
O4 Mn2 N9 98.84(16) . . ?
O4 Mn2 N8 149.72(15) . . ?
O4 Mn2 N7 81.46(15) . . ?
O4 Mn2 N10 134.15(15) . . ?
O4 Mn2 N11 90.80(15) . . ?
N9 Mn2 O5 88.36(15) . . ?
N9 Mn2 N8 74.52(16) . . ?
N9 Mn2 N7 103.61(16) . . ?
N9 Mn2 N10 92.46(16) . . ?
N9 Mn2 N11 165.18(16) . . ?
N8 Mn2 O5 150.97(14) . . ?
N8 Mn2 N10 76.10(15) . . ?
N7 Mn2 O5 136.06(15) . . ?
N7 Mn2 N8 71.87(15) . . ?
N7 Mn2 N10 138.39(16) . . ?
N10 Mn2 O5 81.54(14) . . ?
N11 Mn2 O5 88.06(15) . . ?
N11 Mn2 N8 102.49(16) . . ?
N11 Mn2 N7 88.87(16) . . ?
N11 Mn2 N10 72.78(15) . . ?
O1 Mn1 O2 54.73(13) . . ?
O1 Mn1 N3 92.86(15) . . ?
O1 Mn1 N2 147.55(14) . . ?
O1 Mn1 N1 82.86(14) . . ?
O1 Mn1 N4 134.97(15) . . ?
O1 Mn1 N5 94.52(15) . . ?
N3 Mn1 O2 85.83(15) . . ?
N3 Mn1 N2 73.87(16) . . ?
N3 Mn1 N1 104.03(16) . . ?
N3 Mn1 N4 93.42(16) . . ?
N3 Mn1 N5 166.40(16) . . ?
N2 Mn1 O2 148.60(14) . . ?
N1 Mn1 O2 137.13(15) . . ?
N1 Mn1 N2 72.33(15) . . ?
N1 Mn1 N4 137.82(16) . . ?
N4 Mn1 O2 81.36(15) . . ?
N4 Mn1 N2 76.33(16) . . ?
N5 Mn1 O2 89.12(15) . . ?
N5 Mn1 N2 105.04(15) . . ?
N5 Mn1 N1 88.24(15) . . ?
N5 Mn1 N4 73.32(15) . . ?
N6 O2 Mn1 88.5(3) . . ?
N6 O1 Mn1 99.2(3) . . ?
N12 O5 Mn2 88.4(3) . . ?
N12 O4 Mn2 99.0(3) . . ?
C8 N3 Mn1 115.4(3) . . ?
C12 N3 Mn1 126.0(4) . . ?
C12 N3 C8 118.4(5) . . ?
C7 N2 Mn1 107.1(3) . . ?
C6 N2 Mn1 106.1(3) . . ?
C6 N2 C7 110.0(4) . . ?
C6 N2 C13 111.5(4) . . ?
C13 N2 Mn1 110.7(3) . . ?
C13 N2 C7 111.2(4) . . ?
C5 N1 Mn1 114.9(3) . . ?
C1 N1 Mn1 126.2(4) . . ?
C1 N1 C5 118.9(4) . . ?
C14 N4 Mn1 106.9(3) . . ?
C14 N4 C21 110.4(4) . . ?
C15 N4 Mn1 107.0(3) . . ?
C15 N4 C14 110.4(4) . . ?
C15 N4 C21 107.4(4) . . ?
C21 N4 Mn1 114.7(3) . . ?
C16 N5 Mn1 115.7(3) . . ?
C20 N5 Mn1 127.2(4) . . ?
C20 N5 C16 117.1(5) . . ?
C29 N9 Mn2 115.2(3) . . ?
C33 N9 Mn2 125.5(4) . . ?
C33 N9 C29 117.5(5) . . ?
C28 N8 Mn2 106.7(3) . . ?
C28 N8 C27 111.6(4) . . ?
C28 N8 C34 110.1(4) . . ?
C27 N8 Mn2 105.7(3) . . ?
C27 N8 C34 111.2(4) . . ?
C34 N8 Mn2 111.4(3) . . ?
C26 N7 Mn2 115.0(3) . . ?
C26 N7 C22 118.2(4) . . ?
C22 N7 Mn2 126.6(3) . . ?
C35 N10 Mn2 106.4(3) . . ?
C35 N10 C42 110.9(4) . . ?
C36 N10 Mn2 105.9(3) . . ?
C36 N10 C35 110.0(4) . . ?
C36 N10 C42 108.7(4) . . ?
C42 N10 Mn2 114.8(3) . . ?
C37 N11 Mn2 116.6(3) . . ?
C37 N11 C41 117.6(5) . . ?
C41 N11 Mn2 125.6(4) . . ?
O3 N6 O2 122.1(4) . . ?
O3 N6 O1 120.4(4) . . ?
O2 N6 O1 117.5(4) . . ?
O5 N12 O4 117.8(4) . . ?
O6 N12 O5 122.6(4) . . ?
O6 N12 O4 119.6(4) . . ?
N3 C8 C9 121.5(5) . . ?
N3 C8 C7 117.1(5) . . ?
C9 C8 C7 121.4(5) . . ?
N3 C12 H12 118.4 . . ?
N3 C12 C11 123.3(5) . . ?
C11 C12 H12 118.4 . . ?
C12 C11 H11 121.2 . . ?
C10 C11 C12 117.6(5) . . ?
C10 C11 H11 121.2 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.6 . . ?
N2 C7 C8 111.2(4) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 C5 110.7(4) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
N1 C5 C6 117.1(4) . . ?
N1 C5 C4 121.7(5) . . ?
C4 C5 C6 121.1(5) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.3(5) . . ?
C2 C3 H3 120.8 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 H2 120.4 . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2 C13 H13A 109.6 . . ?
N2 C13 H13B 109.6 . . ?
N2 C13 C14 110.4(4) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N4 C14 C13 111.2(4) . . ?
N4 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 H15A 109.2 . . ?
N4 C15 H15B 109.2 . . ?
N4 C15 C16 112.0(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N5 C16 C15 115.8(5) . . ?
N5 C16 C17 122.3(5) . . ?
C17 C16 C15 121.8(5) . . ?
N5 C20 H20 118.3 . . ?
N5 C20 C19 123.3(5) . . ?
C19 C20 H20 118.3 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.3(5) . . ?
C18 C19 H19 120.4 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.3(5) . . ?
C17 C18 H18 120.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C29 C30 122.2(5) . . ?
N9 C29 C28 115.4(5) . . ?
C30 C29 C28 122.3(5) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.7(5) . . ?
C33 C32 H32 120.6 . . ?
N9 C33 C32 123.2(5) . . ?
N9 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
N8 C28 C29 110.3(4) . . ?
N8 C28 H28A 109.6 . . ?
N8 C28 H28B 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
N8 C27 C26 110.6(4) . . ?
H27A C27 H27B 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
N7 C26 C27 116.3(4) . . ?
N7 C26 C25 122.6(5) . . ?
C25 C26 C27 121.1(5) . . ?
N7 C22 H22 118.7 . . ?
N7 C22 C23 122.6(5) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.3(5) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.2(5) . . ?
C24 C25 H25 120.4 . . ?
N8 C34 H34A 109.6 . . ?
N8 C34 H34B 109.6 . . ?
N8 C34 C35 110.4(4) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
N10 C35 C34 111.8(4) . . ?
N10 C35 H35A 109.2 . . ?
N10 C35 H35B 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
N10 C36 H36A 109.4 . . ?
N10 C36 H36B 109.4 . . ?
N10 C36 C37 111.1(4) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
N11 C37 C36 115.6(5) . . ?
N11 C37 C38 122.5(5) . . ?
C38 C37 C36 121.8(5) . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.3(5) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.1(5) . . ?
C41 C40 H40 120.9 . . ?
N11 C41 C40 123.7(5) . . ?
N11 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
N10 C42 H42A 109.5 . . ?
N10 C42 H42B 109.5 . . ?
N10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 114.7(5) . . ?
C44 C43 B1 127.0(5) . . ?
C48 C43 B1 118.3(5) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 C43 122.4(5) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(6) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 118.2 . . ?
C47 C48 C43 123.5(5) . . ?
C47 C48 H48 118.2 . . ?
C50 C49 B1 119.9(5) . . ?
C54 C49 C50 115.5(5) . . ?
C54 C49 B1 124.2(5) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 C49 122.1(5) . . ?
C51 C50 H50 118.9 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.7(5) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(5) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 H54 118.6 . . ?
C53 C54 C49 122.7(5) . . ?
C53 C54 H54 118.6 . . ?
C56 C55 B1 119.6(5) . . ?
C60 C55 C56 114.5(5) . . ?
C60 C55 B1 125.9(5) . . ?
C55 C56 H56 118.3 . . ?
C57 C56 C55 123.5(5) . . ?
C57 C56 H56 118.3 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.9(5) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 118.9(5) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 118.4 . . ?
C59 C60 C55 123.2(5) . . ?
C59 C60 H60 118.4 . . ?
C62 C61 B1 121.5(5) . . ?
C66 C61 C62 115.2(5) . . ?
C66 C61 B1 123.3(5) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 C61 122.8(5) . . ?
C63 C62 H62 118.6 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.9 . . ?
C65 C64 C63 118.3(5) . . ?
C65 C64 H64 120.9 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.9(5) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 H66 118.7 . . ?
C65 C66 C61 122.6(5) . . ?
C65 C66 H66 118.7 . . ?
C68 C67 B2 118.9(5) . . ?
C72 C67 C68 115.9(5) . . ?
C72 C67 B2 125.2(5) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.4(6) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 119.2 . . ?
C70 C69 C68 121.6(6) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 H70 120.8 . . ?
C69 C70 C71 118.4(6) . . ?
C71 C70 H70 120.8 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 119.9(6) . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C71 122.7(6) . . ?
C67 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C74 C73 C78 116.1(5) . . ?
C74 C73 B2 123.3(5) . . ?
C78 C73 B2 120.2(5) . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.2(6) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0(6) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.6(6) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(6) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 C77 121.9(6) . . ?
C73 C78 H78 119.0 . . ?
C77 C78 H78 119.0 . . ?
C80 C79 C84 114.8(5) . . ?
C80 C79 B2 124.5(5) . . ?
C84 C79 B2 120.6(5) . . ?
C79 C80 H80 118.6 . . ?
C81 C80 C79 122.8(5) . . ?
C81 C80 H80 118.6 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.9(5) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 120.9 . . ?
C83 C82 C81 118.1(5) . . ?
C83 C82 H82 120.9 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.8(5) . . ?
C84 C83 H83 119.6 . . ?
C79 C84 H84 118.8 . . ?
C83 C84 C79 122.5(5) . . ?
C83 C84 H84 118.8 . . ?
C86 C85 C90 114.5(5) . . ?
C86 C85 B2 125.8(5) . . ?
C90 C85 B2 119.5(5) . . ?
C85 C86 H86 118.6 . . ?
C85 C86 C87 122.7(6) . . ?
C87 C86 H86 118.6 . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.3(6) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 120.4 . . ?
C87 C88 C89 119.1(6) . . ?
C89 C88 H88 120.4 . . ?
C88 C89 H89 120.1 . . ?
C90 C89 C88 119.8(6) . . ?
C90 C89 H89 120.1 . . ?
C85 C90 H90 118.3 . . ?
C89 C90 C85 123.5(6) . . ?
C89 C90 H90 118.3 . . ?
C43 B1 C55 105.6(4) . . ?
C43 B1 C61 109.9(4) . . ?
C49 B1 C43 116.1(4) . . ?
C49 B1 C55 109.3(4) . . ?
C49 B1 C61 104.4(4) . . ?
C55 B1 C61 111.6(4) . . ?
C67 B2 C73 113.3(5) . . ?
C67 B2 C79 111.5(5) . . ?
C67 B2 C85 106.8(4) . . ?
C73 B2 C79 103.4(4) . . ?
C73 B2 C85 109.1(4) . . ?
C79 B2 C85 112.7(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
Mn2 O5 N12 O6 -179.8(4) . . . . ?
Mn2 O5 N12 O4 -1.2(4) . . . . ?
Mn2 O4 N12 O5 1.3(5) . . . . ?
Mn2 O4 N12 O6 -180.0(4) . . . . ?
Mn2 N9 C29 C30 -163.6(4) . . . . ?
Mn2 N9 C29 C28 15.5(6) . . . . ?
Mn2 N9 C33 C32 162.4(4) . . . . ?
Mn2 N8 C28 C29 45.1(5) . . . . ?
Mn2 N8 C27 C26 47.5(5) . . . . ?
Mn2 N8 C34 C35 31.3(5) . . . . ?
Mn2 N7 C26 C27 -4.5(6) . . . . ?
Mn2 N7 C26 C25 174.5(4) . . . . ?
Mn2 N7 C22 C23 -175.2(4) . . . . ?
Mn2 N10 C35 C34 48.2(5) . . . . ?
Mn2 N10 C36 C37 46.1(5) . . . . ?
Mn2 N11 C37 C36 7.0(6) . . . . ?
Mn2 N11 C37 C38 -175.3(4) . . . . ?
Mn2 N11 C41 C40 174.8(4) . . . . ?
Mn1 O2 N6 O3 176.6(4) . . . . ?
Mn1 O2 N6 O1 -3.2(4) . . . . ?
Mn1 O1 N6 O3 -176.2(4) . . . . ?
Mn1 O1 N6 O2 3.5(5) . . . . ?
Mn1 N3 C8 C9 171.7(4) . . . . ?
Mn1 N3 C8 C7 -9.2(6) . . . . ?
Mn1 N3 C12 C11 -172.5(4) . . . . ?
Mn1 N2 C7 C8 -42.5(5) . . . . ?
Mn1 N2 C6 C5 -46.0(5) . . . . ?
Mn1 N2 C13 C14 -31.7(5) . . . . ?
Mn1 N1 C5 C6 1.9(6) . . . . ?
Mn1 N1 C5 C4 -177.1(4) . . . . ?
Mn1 N1 C1 C2 177.1(4) . . . . ?
Mn1 N4 C14 C13 -49.0(5) . . . . ?
Mn1 N4 C15 C16 -43.9(5) . . . . ?
Mn1 N5 C16 C15 -4.1(6) . . . . ?
Mn1 N5 C16 C17 178.8(4) . . . . ?
Mn1 N5 C20 C19 -179.0(4) . . . . ?
N3 C8 C9 C10 2.8(8) . . . . ?
N3 C8 C7 N2 36.2(6) . . . . ?
N3 C12 C11 C10 0.2(9) . . . . ?
N2 C6 C5 N1 31.2(6) . . . . ?
N2 C6 C5 C4 -149.8(5) . . . . ?
N2 C13 C14 N4 55.8(6) . . . . ?
N1 C5 C4 C3 -0.8(8) . . . . ?
N4 C15 C16 N5 33.5(7) . . . . ?
N4 C15 C16 C17 -149.4(5) . . . . ?
N5 C16 C17 C18 0.4(8) . . . . ?
N5 C20 C19 C18 0.2(9) . . . . ?
N9 C29 C30 C31 -0.7(8) . . . . ?
N9 C29 C28 N8 -42.3(6) . . . . ?
N8 C27 C26 N7 -30.3(7) . . . . ?
N8 C27 C26 C25 150.7(5) . . . . ?
N8 C34 C35 N10 -55.1(6) . . . . ?
N7 C26 C25 C24 1.4(8) . . . . ?
N7 C22 C23 C24 0.8(8) . . . . ?
N10 C36 C37 N11 -37.4(6) . . . . ?
N10 C36 C37 C38 144.9(5) . . . . ?
N11 C37 C38 C39 0.3(8) . . . . ?
C8 N3 C12 C11 1.1(8) . . . . ?
C12 N3 C8 C9 -2.6(8) . . . . ?
C12 N3 C8 C7 176.4(5) . . . . ?
C12 C11 C10 C9 -0.1(9) . . . . ?
C11 C10 C9 C8 -1.4(9) . . . . ?
C9 C8 C7 N2 -144.7(5) . . . . ?
C7 N2 C6 C5 69.6(5) . . . . ?
C7 N2 C13 C14 -150.6(5) . . . . ?
C7 C8 C9 C10 -176.2(5) . . . . ?
C6 N2 C7 C8 -157.4(4) . . . . ?
C6 N2 C13 C14 86.2(6) . . . . ?
C6 C5 C4 C3 -179.7(5) . . . . ?
C5 N1 C1 C2 -1.8(8) . . . . ?
C5 C4 C3 C2 -0.6(8) . . . . ?
C4 C3 C2 C1 0.8(8) . . . . ?
C3 C2 C1 N1 0.4(8) . . . . ?
C1 N1 C5 C6 -179.0(5) . . . . ?
C1 N1 C5 C4 2.0(7) . . . . ?
C13 N2 C7 C8 78.6(5) . . . . ?
C13 N2 C6 C5 -166.6(4) . . . . ?
C14 N4 C15 C16 72.1(6) . . . . ?
C15 N4 C14 C13 -165.1(4) . . . . ?
C15 C16 C17 C18 -176.6(5) . . . . ?
C16 N5 C20 C19 0.1(8) . . . . ?
C20 N5 C16 C15 176.7(5) . . . . ?
C20 N5 C16 C17 -0.4(8) . . . . ?
C20 C19 C18 C17 -0.3(8) . . . . ?
C19 C18 C17 C16 0.0(8) . . . . ?
C21 N4 C14 C13 76.3(5) . . . . ?
C21 N4 C15 C16 -167.5(5) . . . . ?
C29 N9 C33 C32 -1.8(8) . . . . ?
C29 C30 C31 C32 -1.2(9) . . . . ?
C30 C29 C28 N8 136.9(5) . . . . ?
C30 C31 C32 C33 1.6(9) . . . . ?
C31 C32 C33 N9 -0.1(9) . . . . ?
C33 N9 C29 C30 2.2(8) . . . . ?
C33 N9 C29 C28 -178.6(5) . . . . ?
C28 N8 C27 C26 -68.1(6) . . . . ?
C28 N8 C34 C35 149.5(4) . . . . ?
C28 C29 C30 C31 -179.9(5) . . . . ?
C27 N8 C28 C29 160.1(4) . . . . ?
C27 N8 C34 C35 -86.3(5) . . . . ?
C27 C26 C25 C24 -179.6(5) . . . . ?
C26 N7 C22 C23 0.4(8) . . . . ?
C22 N7 C26 C27 179.4(5) . . . . ?
C22 N7 C26 C25 -1.5(8) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C34 N8 C28 C29 -75.9(5) . . . . ?
C34 N8 C27 C26 168.6(4) . . . . ?
C35 N10 C36 C37 -68.5(5) . . . . ?
C36 N10 C35 C34 162.5(4) . . . . ?
C36 C37 C38 C39 177.8(5) . . . . ?
C37 N11 C41 C40 0.0(8) . . . . ?
C37 C38 C39 C40 -0.5(8) . . . . ?
C38 C39 C40 C41 0.5(8) . . . . ?
C39 C40 C41 N11 -0.2(8) . . . . ?
C41 N11 C37 C36 -177.7(5) . . . . ?
C41 N11 C37 C38 -0.1(8) . . . . ?
C42 N10 C35 C34 -77.2(5) . . . . ?
C42 N10 C36 C37 169.9(4) . . . . ?
C43 C44 C45 C46 -1.3(9) . . . . ?
C44 C43 C48 C47 -1.1(8) . . . . ?
C44 C43 B1 C49 3.6(8) . . . . ?
C44 C43 B1 C55 124.8(5) . . . . ?
C44 C43 B1 C61 -114.6(6) . . . . ?
C44 C45 C46 C47 0.3(9) . . . . ?
C45 C46 C47 C48 0.2(9) . . . . ?
C46 C47 C48 C43 0.2(9) . . . . ?
C48 C43 C44 C45 1.6(8) . . . . ?
C48 C43 B1 C49 -175.5(5) . . . . ?
C48 C43 B1 C55 -54.3(6) . . . . ?
C48 C43 B1 C61 66.3(6) . . . . ?
C49 C50 C51 C52 1.0(8) . . . . ?
C50 C49 C54 C53 -1.0(8) . . . . ?
C50 C49 B1 C43 -56.0(7) . . . . ?
C50 C49 B1 C55 -175.2(4) . . . . ?
C50 C49 B1 C61 65.2(6) . . . . ?
C50 C51 C52 C53 -1.1(8) . . . . ?
C51 C52 C53 C54 0.2(9) . . . . ?
C52 C53 C54 C49 0.9(9) . . . . ?
C54 C49 C50 C51 0.1(8) . . . . ?
C54 C49 B1 C43 131.2(5) . . . . ?
C54 C49 B1 C55 11.9(7) . . . . ?
C54 C49 B1 C61 -107.6(6) . . . . ?
C55 C56 C57 C58 -0.9(9) . . . . ?
C56 C55 C60 C59 -1.4(8) . . . . ?
C56 C55 B1 C43 -56.7(6) . . . . ?
C56 C55 B1 C49 68.8(6) . . . . ?
C56 C55 B1 C61 -176.1(5) . . . . ?
C56 C57 C58 C59 -0.5(9) . . . . ?
C57 C58 C59 C60 0.9(8) . . . . ?
C58 C59 C60 C55 0.1(8) . . . . ?
C60 C55 C56 C57 1.8(8) . . . . ?
C60 C55 B1 C43 123.6(5) . . . . ?
C60 C55 B1 C49 -110.8(6) . . . . ?
C60 C55 B1 C61 4.2(7) . . . . ?
C61 C62 C63 C64 1.0(8) . . . . ?
C62 C61 C66 C65 -0.3(8) . . . . ?
C62 C61 B1 C43 -173.0(4) . . . . ?
C62 C61 B1 C49 61.8(6) . . . . ?
C62 C61 B1 C55 -56.1(6) . . . . ?
C62 C63 C64 C65 0.8(8) . . . . ?
C63 C64 C65 C66 -2.3(9) . . . . ?
C64 C65 C66 C61 2.1(9) . . . . ?
C66 C61 C62 C63 -1.2(8) . . . . ?
C66 C61 B1 C43 9.4(7) . . . . ?
C66 C61 B1 C49 -115.8(5) . . . . ?
C66 C61 B1 C55 126.3(5) . . . . ?
C67 C68 C69 C70 -1.5(9) . . . . ?
C68 C67 C72 C71 1.0(8) . . . . ?
C68 C67 B2 C73 -178.5(5) . . . . ?
C68 C67 B2 C79 -62.2(6) . . . . ?
C68 C67 B2 C85 61.3(6) . . . . ?
C68 C69 C70 C71 1.6(9) . . . . ?
C69 C70 C71 C72 -0.5(9) . . . . ?
C70 C71 C72 C67 -0.8(9) . . . . ?
C72 C67 C68 C69 0.2(8) . . . . ?
C72 C67 B2 C73 4.1(8) . . . . ?
C72 C67 B2 C79 120.3(6) . . . . ?
C72 C67 B2 C85 -116.1(6) . . . . ?
C73 C74 C75 C76 -2.3(10) . . . . ?
C74 C73 C78 C77 -0.7(8) . . . . ?
C74 C73 B2 C67 -133.3(6) . . . . ?
C74 C73 B2 C79 105.8(6) . . . . ?
C74 C73 B2 C85 -14.4(7) . . . . ?
C74 C75 C76 C77 0.4(10) . . . . ?
C75 C76 C77 C78 1.2(9) . . . . ?
C76 C77 C78 C73 -1.0(9) . . . . ?
C78 C73 C74 C75 2.4(9) . . . . ?
C78 C73 B2 C67 54.4(7) . . . . ?
C78 C73 B2 C79 -66.5(6) . . . . ?
C78 C73 B2 C85 173.3(5) . . . . ?
C79 C80 C81 C82 -0.9(9) . . . . ?
C80 C79 C84 C83 3.4(8) . . . . ?
C80 C79 B2 C67 -2.6(7) . . . . ?
C80 C79 B2 C73 119.5(5) . . . . ?
C80 C79 B2 C85 -122.8(5) . . . . ?
C80 C81 C82 C83 0.6(8) . . . . ?
C81 C82 C83 C84 1.7(9) . . . . ?
C82 C83 C84 C79 -3.9(9) . . . . ?
C84 C79 C80 C81 -1.1(8) . . . . ?
C84 C79 B2 C67 -178.5(5) . . . . ?
C84 C79 B2 C73 -56.4(6) . . . . ?
C84 C79 B2 C85 61.3(6) . . . . ?
C85 C86 C87 C88 -0.8(9) . . . . ?
C86 C85 C90 C89 -2.1(8) . . . . ?
C86 C85 B2 C67 -148.2(5) . . . . ?
C86 C85 B2 C73 89.0(6) . . . . ?
C86 C85 B2 C79 -25.3(7) . . . . ?
C86 C87 C88 C89 -0.5(9) . . . . ?
C87 C88 C89 C90 0.4(9) . . . . ?
C88 C89 C90 C85 1.0(9) . . . . ?
C90 C85 C86 C87 2.0(8) . . . . ?
C90 C85 B2 C67 37.1(7) . . . . ?
C90 C85 B2 C73 -85.8(6) . . . . ?
C90 C85 B2 C79 159.9(5) . . . . ?
B1 C43 C44 C45 -177.5(5) . . . . ?
B1 C43 C48 C47 178.1(5) . . . . ?
B1 C49 C50 C51 -173.4(5) . . . . ?
B1 C49 C54 C53 172.1(5) . . . . ?
B1 C55 C56 C57 -178.0(5) . . . . ?
B1 C55 C60 C59 178.3(5) . . . . ?
B1 C61 C62 C63 -179.0(5) . . . . ?
B1 C61 C66 C65 177.5(5) . . . . ?
B2 C67 C68 C69 -177.5(5) . . . . ?
B2 C67 C72 C71 178.5(5) . . . . ?
B2 C73 C74 C75 -170.2(5) . . . . ?
B2 C73 C78 C77 172.1(5) . . . . ?
B2 C79 C80 C81 -177.2(5) . . . . ?
B2 C79 C84 C83 179.7(5) . . . . ?
B2 C85 C86 C87 -173.0(5) . . . . ?
B2 C85 C90 C89 173.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.78662
2 0.21338

####################################################################### 
# 
# 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_mo_mn_n3_nrte_bp_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2218827'
loop_
_audit_author_name
_audit_author_address
'Pankaj Kumar'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H29 Cl0.18 Mn N5.82 O3, C24 H20 B'
_chemical_formula_sum            'C43 H49 B Cl0.18 Mn N5.82 O3'
_chemical_formula_weight         767.49
_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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5034(10)
_cell_length_b                   11.0969(7)
_cell_length_c                   22.2792(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.045(2)
_cell_angle_gamma                90
_cell_volume                     3921.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.9540.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1619
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            131461
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8940
_reflns_number_total             9714
_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_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9714
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.035
_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)+(0.0409P)²+2.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0915
_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. Rigid bond restraints
 O4, O4A, N6, O3, Cl6A, O3A, O1, O1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O3A \\sim O1A \\sim O1 \\sim O3 \\sim O4A \\sim O4: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Cl6A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
Uanis(O4A) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(Cl6A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O3A) \\sim Ueq,
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl6A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Cl6A) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
Uanis(N6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
 Fixed Sof: O3(0.8) O1(0.74) N6(0.82) Cl6A(0.18) O3A(0.18) O1A(0.18) O2(0.1)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C16(H16), C15(H15), C14(H14), C13(H13),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.30850(2) 0.71064(2) 0.69062(2) 0.01842(6) Uani 1 1 d . . . . .
O4 O 0.3451(6) 0.6684(2) 0.7923(2) 0.0307(8) Uani 0.83(4) 1 d . U P A 1
O3 O 0.45500(14) 0.6898(3) 0.87122(9) 0.0629(7) Uani 0.8 1 d . U P A 1
O1 O 0.45646(11) 0.74285(18) 0.77714(8) 0.0432(4) Uani 0.74 1 d . U P A 1
N1 N 0.28627(7) 0.90171(10) 0.71289(5) 0.0226(2) Uani 1 1 d . . . . .
N2 N 0.21372(6) 0.78942(9) 0.60009(5) 0.01907(19) Uani 1 1 d . . . . .
N3 N 0.18609(7) 0.60855(10) 0.68770(5) 0.0240(2) Uani 1 1 d . . . . .
N4 N 0.34185(7) 0.52016(10) 0.66285(5) 0.0277(2) Uani 1 1 d . . . . .
N5 N 0.41034(7) 0.73856(11) 0.64411(5) 0.0257(2) Uani 1 1 d . . . . .
C5 C 0.25311(8) 0.97452(11) 0.66416(6) 0.0208(2) Uani 1 1 d . . . . .
C4 C 0.24066(9) 1.09676(12) 0.67158(6) 0.0288(3) Uani 1 1 d . . . . .
H4 H 0.216879 1.146389 0.636374 0.035 Uiso 1 1 calc R U . . .
C3 C 0.26354(11) 1.14503(13) 0.73122(7) 0.0373(3) Uani 1 1 d . . . . .
H3 H 0.256323 1.228617 0.737382 0.045 Uiso 1 1 calc R U . . .
C2 C 0.29705(11) 1.07036(14) 0.78182(7) 0.0376(3) Uani 1 1 d . . . . .
H2 H 0.312802 1.101569 0.823135 0.045 Uiso 1 1 calc R U . . .
C1 C 0.30700(10) 0.94995(13) 0.77089(6) 0.0313(3) Uani 1 1 d . . . . .
H1 H 0.329397 0.898487 0.805594 0.038 Uiso 1 1 calc R U . . .
C6 C 0.23258(8) 0.91899(11) 0.60006(5) 0.0212(2) Uani 1 1 d . . . . .
H6A H 0.183341 0.961189 0.572529 0.025 Uiso 1 1 calc R U . . .
H6B H 0.280940 0.930967 0.582507 0.025 Uiso 1 1 calc R U . . .
C7 C 0.13010(8) 0.77046(12) 0.61091(6) 0.0233(2) Uani 1 1 d . . . . .
H7A H 0.085305 0.790118 0.572379 0.028 Uiso 1 1 calc R U . . .
H7B H 0.123756 0.825068 0.644455 0.028 Uiso 1 1 calc R U . . .
C8 C 0.12027(8) 0.64077(12) 0.62939(6) 0.0271(3) Uani 1 1 d . . . . .
H8A H 0.063754 0.629678 0.635849 0.033 Uiso 1 1 calc R U . . .
H8B H 0.124765 0.586396 0.595228 0.033 Uiso 1 1 calc R U . . .
C9 C 0.20796(10) 0.47827(12) 0.68865(7) 0.0316(3) Uani 1 1 d . . . . .
H9A H 0.155450 0.430226 0.675751 0.038 Uiso 1 1 calc R U . . .
H9B H 0.238492 0.454442 0.731792 0.038 Uiso 1 1 calc R U . . .
C10 C 0.26244(9) 0.45031(12) 0.64537(7) 0.0315(3) Uani 1 1 d . . . . .
H10A H 0.275659 0.363134 0.647400 0.038 Uiso 1 1 calc R U . . .
H10B H 0.230797 0.469892 0.601852 0.038 Uiso 1 1 calc R U . . .
C11 C 0.37974(9) 0.53194(13) 0.61032(7) 0.0321(3) Uani 1 1 d . . . . .
H11A H 0.334283 0.535726 0.570621 0.038 Uiso 1 1 calc R U . . .
H11B H 0.414440 0.459791 0.608881 0.038 Uiso 1 1 calc R U . . .
C12 C 0.43420(8) 0.64344(13) 0.61636(6) 0.0295(3) Uani 1 1 d . . . . .
C16 C 0.45371(8) 0.84202(13) 0.64729(6) 0.0280(3) Uani 1 1 d . . . . .
H16 H 0.437208 0.908948 0.667759 0.034 Uiso 1 1 calc R U . . .
C15 C 0.52097(9) 0.85609(15) 0.62236(7) 0.0325(3) Uani 1 1 d . . . . .
H15 H 0.549351 0.931174 0.624832 0.039 Uiso 1 1 calc R U . . .
C14 C 0.54569(10) 0.75831(17) 0.59385(8) 0.0397(3) Uani 1 1 d . . . . .
H14 H 0.591747 0.764643 0.576197 0.048 Uiso 1 1 calc R U . . .
C13 C 0.50274(10) 0.65084(16) 0.59121(8) 0.0391(3) Uani 1 1 d . . . . .
H13 H 0.519759 0.582101 0.572348 0.047 Uiso 1 1 calc R U . . .
C17 C 0.21471(9) 0.74124(12) 0.53856(6) 0.0261(3) Uani 1 1 d . . . . .
H17A H 0.199921 0.655512 0.536275 0.039 Uiso 1 1 calc R U . . .
H17B H 0.271180 0.751064 0.532943 0.039 Uiso 1 1 calc R U . . .
H17C H 0.173692 0.785162 0.505589 0.039 Uiso 1 1 calc R U . . .
C18 C 0.15526(9) 0.63842(13) 0.74237(7) 0.0307(3) Uani 1 1 d . . . . .
H18A H 0.199648 0.621521 0.780877 0.046 Uiso 1 1 calc R U . . .
H18B H 0.105466 0.589477 0.741357 0.046 Uiso 1 1 calc R U . . .
H18C H 0.140258 0.724022 0.741048 0.046 Uiso 1 1 calc R U . . .
C19 C 0.40418(11) 0.46286(15) 0.71613(8) 0.0426(4) Uani 1 1 d . . . . .
H19A H 0.454941 0.513037 0.728627 0.064 Uiso 1 1 calc R U . . .
H19B H 0.419024 0.382995 0.703652 0.064 Uiso 1 1 calc R U . . .
H19C H 0.379788 0.454659 0.751344 0.064 Uiso 1 1 calc R U . . .
C20 C 0.20564(7) 0.40498(11) 0.42700(5) 0.0186(2) Uani 1 1 d . . . . .
C21 C 0.15409(8) 0.50230(11) 0.39929(5) 0.0218(2) Uani 1 1 d . . . . .
H21 H 0.095058 0.489186 0.384077 0.026 Uiso 1 1 calc R U . . .
C22 C 0.18523(9) 0.61670(12) 0.39304(6) 0.0257(3) Uani 1 1 d . . . . .
H22 H 0.147661 0.679121 0.373670 0.031 Uiso 1 1 calc R U . . .
C23 C 0.27105(9) 0.64003(12) 0.41503(6) 0.0266(3) Uani 1 1 d . . . . .
H23 H 0.292866 0.717676 0.410471 0.032 Uiso 1 1 calc R U . . .
C24 C 0.32409(8) 0.54766(12) 0.44373(6) 0.0258(3) Uani 1 1 d . . . . .
H24 H 0.382873 0.562169 0.459595 0.031 Uiso 1 1 calc R U . . .
C25 C 0.29168(8) 0.43305(11) 0.44955(6) 0.0218(2) Uani 1 1 d . . . . .
H25 H 0.329568 0.371528 0.469626 0.026 Uiso 1 1 calc R U . . .
C26 C 0.24154(7) 0.16819(11) 0.44787(5) 0.0190(2) Uani 1 1 d . . . . .
C27 C 0.25501(7) 0.08032(11) 0.40646(6) 0.0223(2) Uani 1 1 d . . . . .
H27 H 0.218718 0.078642 0.365113 0.027 Uiso 1 1 calc R U . . .
C28 C 0.31961(8) -0.00488(12) 0.42350(7) 0.0278(3) Uani 1 1 d . . . . .
H28 H 0.325777 -0.064031 0.394254 0.033 Uiso 1 1 calc R U . . .
C29 C 0.37463(8) -0.00320(13) 0.48293(7) 0.0303(3) Uani 1 1 d . . . . .
H29 H 0.419088 -0.060333 0.494569 0.036 Uiso 1 1 calc R U . . .
C30 C 0.36419(8) 0.08278(13) 0.52535(6) 0.0281(3) Uani 1 1 d . . . . .
H30 H 0.402016 0.085453 0.566129 0.034 Uiso 1 1 calc R U . . .
C31 C 0.29820(8) 0.16516(12) 0.50809(6) 0.0231(2) Uani 1 1 d . . . . .
H31 H 0.291103 0.221748 0.538233 0.028 Uiso 1 1 calc R U . . .
C32 C 0.11259(7) 0.26120(11) 0.48165(5) 0.0180(2) Uani 1 1 d . . . . .
C33 C 0.09360(8) 0.14837(11) 0.50329(6) 0.0210(2) Uani 1 1 d . . . . .
H33 H 0.114801 0.077956 0.488650 0.025 Uiso 1 1 calc R U . . .
C34 C 0.04526(8) 0.13498(12) 0.54510(6) 0.0235(2) Uani 1 1 d . . . . .
H34 H 0.033688 0.056756 0.557963 0.028 Uiso 1 1 calc R U . . .
C35 C 0.01398(8) 0.23581(12) 0.56800(6) 0.0240(2) Uani 1 1 d . . . . .
H35 H -0.019324 0.227485 0.596379 0.029 Uiso 1 1 calc R U . . .
C36 C 0.03217(8) 0.34891(12) 0.54874(6) 0.0244(2) Uani 1 1 d . . . . .
H36 H 0.011482 0.418840 0.564204 0.029 Uiso 1 1 calc R U . . .
C37 C 0.08079(8) 0.36072(11) 0.50668(6) 0.0212(2) Uani 1 1 d . . . . .
H37 H 0.092772 0.439325 0.494564 0.025 Uiso 1 1 calc R U . . .
C38 C 0.10361(7) 0.23319(11) 0.35975(5) 0.0196(2) Uani 1 1 d . . . . .
C39 C 0.04771(8) 0.13550(12) 0.35091(6) 0.0245(2) Uani 1 1 d . . . . .
H39 H 0.039933 0.095805 0.386691 0.029 Uiso 1 1 calc R U . . .
C40 C 0.00297(8) 0.09389(13) 0.29197(7) 0.0305(3) Uani 1 1 d . . . . .
H40 H -0.034121 0.027152 0.288385 0.037 Uiso 1 1 calc R U . . .
C41 C 0.01241(9) 0.14938(13) 0.23879(6) 0.0325(3) Uani 1 1 d . . . . .
H41 H -0.017366 0.120783 0.198545 0.039 Uiso 1 1 calc R U . . .
C42 C 0.06595(10) 0.24723(14) 0.24519(6) 0.0334(3) Uani 1 1 d . . . . .
H42 H 0.072788 0.286905 0.209119 0.040 Uiso 1 1 calc R U . . .
C43 C 0.10994(9) 0.28784(12) 0.30447(6) 0.0272(3) Uani 1 1 d . . . . .
H43 H 0.145907 0.355755 0.307557 0.033 Uiso 1 1 calc R U . . .
B1 B 0.16595(8) 0.26922(12) 0.42928(6) 0.0173(2) Uani 1 1 d . . . . .
N6 N 0.42200(15) 0.69743(18) 0.81455(9) 0.0347(4) Uani 0.82 1 d . U P A 1
O4A O 0.3643(19) 0.6745(15) 0.7870(7) 0.028(2) Uani 0.17(4) 1 d . U P A 2
Cl6A Cl 0.44709(19) 0.7196(3) 0.82550(14) 0.0382(6) Uani 0.18 1 d . U P A 2
O3A O 0.5082(5) 0.6554(9) 0.8115(5) 0.073(2) Uani 0.18 1 d . U P A 2
O1A O 0.4593(5) 0.8330(10) 0.8007(5) 0.074(3) Uani 0.18 1 d . U P A 2
O2 O 0.4506(11) 0.7444(17) 0.8828(10) 0.064(7) Uani 0.1 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O4 2.227(5) . ?
Mn1 N1 2.2310(11) . ?
Mn1 N2 2.3528(10) . ?
Mn1 N3 2.3013(11) . ?
Mn1 N4 2.3112(11) . ?
Mn1 N5 2.2265(11) . ?
Mn1 O4A 2.127(14) . ?
O4 N6 1.270(9) . ?
O3 N6 1.232(3) . ?
O1 N6 1.239(2) . ?
N1 C5 1.3428(15) . ?
N1 C1 1.3524(16) . ?
N2 C6 1.4712(15) . ?
N2 C7 1.4801(16) . ?
N2 C17 1.4757(15) . ?
N3 C8 1.4883(17) . ?
N3 C9 1.4888(17) . ?
N3 C18 1.4817(17) . ?
N4 C10 1.4792(18) . ?
N4 C11 1.4772(19) . ?
N4 C19 1.4820(18) . ?
N5 C12 1.3365(17) . ?
N5 C16 1.3444(18) . ?
C5 C4 1.3886(17) . ?
C5 C6 1.5055(16) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.376(2) . ?
C1 H1 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5179(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(2) . ?
C12 C13 1.397(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.3804(19) . ?
C15 H15 0.9500 . ?
C15 C14 1.375(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(2) . ?
C13 H13 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.4074(17) . ?
C20 C25 1.4041(17) . ?
C20 B1 1.6491(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3910(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.3995(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.4017(17) . ?
C26 C31 1.4079(17) . ?
C26 B1 1.6429(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.3968(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.3922(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.4079(16) . ?
C32 C37 1.4028(16) . ?
C32 B1 1.6469(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.3915(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.3872(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.3859(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.3979(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.4016(17) . ?
C38 C43 1.4023(17) . ?
C38 B1 1.6544(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.3954(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.3945(18) . ?
C43 H43 0.9500 . ?
O4A Cl6A 1.49(3) . ?
Cl6A O3A 1.340(8) . ?
Cl6A O1A 1.410(10) . ?
Cl6A O2 1.290(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mn1 N1 89.35(8) . . ?
O4 Mn1 N2 151.6(2) . . ?
O4 Mn1 N3 85.1(2) . . ?
O4 Mn1 N4 93.57(10) . . ?
N1 Mn1 N2 74.11(4) . . ?
N1 Mn1 N3 106.08(4) . . ?
N1 Mn1 N4 174.10(4) . . ?
N3 Mn1 N2 77.77(4) . . ?
N3 Mn1 N4 79.30(4) . . ?
N4 Mn1 N2 105.15(4) . . ?
N5 Mn1 O4 118.4(3) . . ?
N5 Mn1 N1 99.38(4) . . ?
N5 Mn1 N2 87.58(4) . . ?
N5 Mn1 N3 145.59(4) . . ?
N5 Mn1 N4 74.72(4) . . ?
O4A Mn1 N1 90.4(4) . . ?
O4A Mn1 N2 159.2(7) . . ?
O4A Mn1 N3 93.9(9) . . ?
O4A Mn1 N4 91.7(4) . . ?
O4A Mn1 N5 108.9(9) . . ?
N6 O4 Mn1 107.7(6) . . ?
C5 N1 Mn1 116.58(8) . . ?
C5 N1 C1 118.25(11) . . ?
C1 N1 Mn1 125.10(9) . . ?
C6 N2 Mn1 105.84(7) . . ?
C6 N2 C7 110.23(9) . . ?
C6 N2 C17 107.28(10) . . ?
C7 N2 Mn1 103.68(7) . . ?
C17 N2 Mn1 119.10(7) . . ?
C17 N2 C7 110.49(10) . . ?
C8 N3 Mn1 109.25(7) . . ?
C8 N3 C9 111.18(11) . . ?
C9 N3 Mn1 105.67(8) . . ?
C18 N3 Mn1 111.40(8) . . ?
C18 N3 C8 109.28(11) . . ?
C18 N3 C9 110.03(11) . . ?
C10 N4 Mn1 106.88(8) . . ?
C10 N4 C19 110.75(12) . . ?
C11 N4 Mn1 108.39(8) . . ?
C11 N4 C10 112.09(11) . . ?
C11 N4 C19 108.69(12) . . ?
C19 N4 Mn1 109.99(9) . . ?
C12 N5 Mn1 117.53(10) . . ?
C12 N5 C16 118.57(12) . . ?
C16 N5 Mn1 123.62(9) . . ?
N1 C5 C4 122.15(12) . . ?
N1 C5 C6 117.09(11) . . ?
C4 C5 C6 120.72(11) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.82(13) . . ?
C3 C4 H4 120.6 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.42(13) . . ?
C2 C3 H3 120.3 . . ?
C3 C2 H2 120.7 . . ?
C1 C2 C3 118.50(13) . . ?
C1 C2 H2 120.7 . . ?
N1 C1 C2 122.84(13) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N2 C6 C5 113.06(10) . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C8 110.69(10) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N3 C8 C7 110.96(10) . . ?
N3 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
N3 C9 C10 111.87(11) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N4 C10 C9 111.24(11) . . ?
N4 C10 H10A 109.4 . . ?
N4 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
N4 C11 C12 111.90(11) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N5 C12 C11 116.31(12) . . ?
N5 C12 C13 120.93(14) . . ?
C13 C12 C11 122.64(13) . . ?
N5 C16 H16 118.3 . . ?
N5 C16 C15 123.44(13) . . ?
C15 C16 H16 118.3 . . ?
C16 C15 H15 121.0 . . ?
C14 C15 C16 118.09(14) . . ?
C14 C15 H15 121.0 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.14(14) . . ?
C13 C14 H14 120.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.80(14) . . ?
C14 C13 H13 120.1 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 B1 121.16(10) . . ?
C25 C20 C21 114.56(11) . . ?
C25 C20 B1 124.24(10) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.29(12) . . ?
C22 C21 H21 118.4 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.25(12) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.54(12) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.44(12) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 118.6 . . ?
C24 C25 C20 122.89(12) . . ?
C24 C25 H25 118.6 . . ?
C27 C26 C31 115.23(11) . . ?
C27 C26 B1 123.80(10) . . ?
C31 C26 B1 120.97(10) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.67(12) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.06(13) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.30(12) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.91(12) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 118.6 . . ?
C30 C31 C26 122.80(12) . . ?
C30 C31 H31 118.6 . . ?
C33 C32 B1 120.27(10) . . ?
C37 C32 C33 114.88(11) . . ?
C37 C32 B1 124.83(10) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 C32 123.18(11) . . ?
C34 C33 H33 118.4 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.04(12) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.82(11) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.40(12) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 118.7 . . ?
C36 C37 C32 122.68(11) . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C43 114.64(11) . . ?
C39 C38 B1 122.23(11) . . ?
C43 C38 B1 122.67(11) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 123.00(13) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.25(13) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.82(12) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.15(14) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 118.4 . . ?
C42 C43 C38 123.12(13) . . ?
C42 C43 H43 118.4 . . ?
C20 B1 C38 109.97(9) . . ?
C26 B1 C20 110.54(9) . . ?
C26 B1 C32 107.57(9) . . ?
C26 B1 C38 107.67(9) . . ?
C32 B1 C20 111.46(9) . . ?
C32 B1 C38 109.53(9) . . ?
O3 N6 O4 119.6(4) . . ?
O3 N6 O1 124.2(2) . . ?
O1 N6 O4 115.8(4) . . ?
Cl6A O4A Mn1 126.3(18) . . ?
O3A Cl6A O4A 108.5(9) . . ?
O3A Cl6A O1A 100.7(7) . . ?
O1A Cl6A O4A 106.4(8) . . ?
O2 Cl6A O4A 115.2(14) . . ?
O2 Cl6A O3A 120.8(9) . . ?
O2 Cl6A O1A 103.0(11) . . ?

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 O4 N6 O3 175.1(2) . . . . ?
Mn1 O4 N6 O1 1.7(3) . . . . ?
Mn1 N1 C5 C4 -176.31(10) . . . . ?
Mn1 N1 C5 C6 1.46(14) . . . . ?
Mn1 N1 C1 C2 175.56(12) . . . . ?
Mn1 N2 C6 C5 -38.77(11) . . . . ?
Mn1 N2 C7 C8 -50.93(11) . . . . ?
Mn1 N3 C8 C7 -33.44(12) . . . . ?
Mn1 N3 C9 C10 -43.29(13) . . . . ?
Mn1 N4 C10 C9 -39.55(12) . . . . ?
Mn1 N4 C11 C12 36.29(13) . . . . ?
Mn1 N5 C12 C11 9.72(16) . . . . ?
Mn1 N5 C12 C13 -174.07(11) . . . . ?
Mn1 N5 C16 C15 174.97(10) . . . . ?
Mn1 O4A Cl6A O3A -76.5(11) . . . . ?
Mn1 O4A Cl6A O1A 31.2(14) . . . . ?
Mn1 O4A Cl6A O2 144.6(14) . . . . ?
N1 C5 C4 C3 0.2(2) . . . . ?
N1 C5 C6 N2 27.30(15) . . . . ?
N2 C7 C8 N3 59.88(14) . . . . ?
N3 C9 C10 N4 58.94(15) . . . . ?
N4 C11 C12 N5 -32.00(17) . . . . ?
N4 C11 C12 C13 151.86(14) . . . . ?
N5 C12 C13 C14 -1.3(2) . . . . ?
N5 C16 C15 C14 -1.3(2) . . . . ?
C5 N1 C1 C2 -1.3(2) . . . . ?
C5 C4 C3 C2 -0.9(2) . . . . ?
C4 C5 C6 N2 -154.90(12) . . . . ?
C4 C3 C2 C1 0.4(3) . . . . ?
C3 C2 C1 N1 0.7(3) . . . . ?
C1 N1 C5 C4 0.80(19) . . . . ?
C1 N1 C5 C6 178.57(12) . . . . ?
C6 N2 C7 C8 -163.83(10) . . . . ?
C6 C5 C4 C3 -177.44(13) . . . . ?
C7 N2 C6 C5 72.73(12) . . . . ?
C8 N3 C9 C10 75.12(14) . . . . ?
C9 N3 C8 C7 -149.68(11) . . . . ?
C10 N4 C11 C12 154.01(11) . . . . ?
C11 N4 C10 C9 -158.17(11) . . . . ?
C11 C12 C13 C14 174.70(15) . . . . ?
C12 N5 C16 C15 1.2(2) . . . . ?
C16 N5 C12 C11 -176.11(12) . . . . ?
C16 N5 C12 C13 0.1(2) . . . . ?
C16 C15 C14 C13 0.0(2) . . . . ?
C15 C14 C13 C12 1.2(2) . . . . ?
C17 N2 C6 C5 -166.92(10) . . . . ?
C17 N2 C7 C8 77.77(12) . . . . ?
C18 N3 C8 C7 88.68(13) . . . . ?
C18 N3 C9 C10 -163.67(11) . . . . ?
C19 N4 C10 C9 80.25(14) . . . . ?
C19 N4 C11 C12 -83.23(14) . . . . ?
C20 C21 C22 C23 -0.45(19) . . . . ?
C21 C20 C25 C24 -1.41(17) . . . . ?
C21 C20 B1 C26 165.98(10) . . . . ?
C21 C20 B1 C32 -74.43(13) . . . . ?
C21 C20 B1 C38 47.24(14) . . . . ?
C21 C22 C23 C24 -0.79(19) . . . . ?
C22 C23 C24 C25 0.87(19) . . . . ?
C23 C24 C25 C20 0.27(19) . . . . ?
C25 C20 C21 C22 1.50(17) . . . . ?
C25 C20 B1 C26 -11.52(15) . . . . ?
C25 C20 B1 C32 108.07(12) . . . . ?
C25 C20 B1 C38 -130.26(11) . . . . ?
C26 C27 C28 C29 -1.39(19) . . . . ?
C27 C26 C31 C30 1.30(18) . . . . ?
C27 C26 B1 C20 -111.36(12) . . . . ?
C27 C26 B1 C32 126.73(11) . . . . ?
C27 C26 B1 C38 8.77(15) . . . . ?
C27 C28 C29 C30 0.79(19) . . . . ?
C28 C29 C30 C31 0.80(19) . . . . ?
C29 C30 C31 C26 -1.91(19) . . . . ?
C31 C26 C27 C28 0.34(17) . . . . ?
C31 C26 B1 C20 68.51(13) . . . . ?
C31 C26 B1 C32 -53.40(14) . . . . ?
C31 C26 B1 C38 -171.36(10) . . . . ?
C32 C33 C34 C35 -0.68(19) . . . . ?
C33 C32 C37 C36 -1.51(17) . . . . ?
C33 C32 B1 C20 -162.48(10) . . . . ?
C33 C32 B1 C26 -41.15(14) . . . . ?
C33 C32 B1 C38 75.60(13) . . . . ?
C33 C34 C35 C36 -0.34(18) . . . . ?
C34 C35 C36 C37 0.38(18) . . . . ?
C35 C36 C37 C32 0.60(19) . . . . ?
C37 C32 C33 C34 1.56(17) . . . . ?
C37 C32 B1 C20 19.42(15) . . . . ?
C37 C32 B1 C26 140.75(11) . . . . ?
C37 C32 B1 C38 -102.50(13) . . . . ?
C38 C39 C40 C41 -0.1(2) . . . . ?
C39 C38 C43 C42 -1.44(19) . . . . ?
C39 C38 B1 C20 -166.07(11) . . . . ?
C39 C38 B1 C26 73.43(13) . . . . ?
C39 C38 B1 C32 -43.26(14) . . . . ?
C39 C40 C41 C42 -0.8(2) . . . . ?
C40 C41 C42 C43 0.6(2) . . . . ?
C41 C42 C43 C38 0.6(2) . . . . ?
C43 C38 C39 C40 1.21(18) . . . . ?
C43 C38 B1 C20 22.11(15) . . . . ?
C43 C38 B1 C26 -98.39(13) . . . . ?
C43 C38 B1 C32 144.92(11) . . . . ?
B1 C20 C21 C22 -176.23(11) . . . . ?
B1 C20 C25 C24 176.24(11) . . . . ?
B1 C26 C27 C28 -179.78(11) . . . . ?
B1 C26 C31 C30 -178.58(11) . . . . ?
B1 C32 C33 C34 -176.72(11) . . . . ?
B1 C32 C37 C36 176.68(11) . . . . ?
B1 C38 C39 C40 -171.21(12) . . . . ?
B1 C38 C43 C42 170.95(13) . . . . ?

_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 0.125 0.603 0.892 13.1 0.6 ?
2 0.125 0.897 0.392 13.1 0.6 ?
3 0.875 0.103 0.608 13.1 0.6 ?
4 0.875 0.397 0.108 13.1 0.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
