# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17aprd_0m_b_sq
# Added during the CSD deposition process: Sunday 07 May 2023 08:19 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2182342'
loop_
_audit_author_name
_audit_author_address
'Rakesh Kumar'
;Indian Institute of Technology Kanpur India
India
;
_audit_update_record             
;
2023-05-07 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_17aprd_0m_b_sq      
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8A      .     Please Check
RESPONSE: We were unable to fix correct position of hydrogen atoms
;
_vrf_PLAT420_17aprd_0m_b_sq_2    
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8B      .     Please Check
RESPONSE: We were unable to fix correct position of hydrogen atoms
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Mn-tetramer
_chemical_formula_moiety         'C78 H111 Cl4 Mn4 N12 O32'
_chemical_formula_sum            'C78 H111 Cl4 Mn4 N12 O32'
_chemical_formula_weight         2090.34
_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'
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      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                   11.6386(11)
_cell_length_b                   14.8042(14)
_cell_length_c                   16.7878(16)
_cell_angle_alpha                95.953(2)
_cell_angle_beta                 93.623(2)
_cell_angle_gamma                108.608(2)
_cell_volume                     2712.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38201
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.303
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6520
_reflns_number_total             9595
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         9595
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.015
_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)+(0.1084P)²+9.0664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2406
_refine_special_details          SQUEEZE
_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, All O(H,H) groups
2. Restrained distances
 O3B-C26B
 1.6 with sigma of 0.02
 O3A-C26A
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14 \\sim C13 \\sim C12 \\sim C11 \\sim N2 \\sim C15: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
O2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
O4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
C22B \\sim C23B \\sim C24B \\sim N3 \\sim C20 \\sim C21B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
O8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O3B) = Uanis(C22B)
Uanis(C26B) = Uanis(O3B) = Uanis(C22B) = Uanis(C23B) = Uanis(C21B)
Uanis(C22B) = Uanis(C22A)
Uanis(C23B) = Uanis(C23A)
Uanis(C8A) = Uanis(C8B) = Uanis(O1B) = Uanis(O1A)
Uanis(C34) = Uanis(C32) = Uanis(C31) = Uanis(O4) = Uanis(C35)
4. Rigid body (RIGU) restrains
 C19, N6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C12, C11, N2, C15, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24B, N3, C20, C21B, C22B, C23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C24B(0.4) H24B(0.4) C23B(0.5) C22B(0.5) C21B(0.5) C27B(0.5)
 H27A(0.5) H27B(0.5) H27C(0.5) O3B(0.5) C25B(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
 C26B(0.5) H26A(0.5) H26B(0.5) H26C(0.5) H1(0.4) O1B(0.5) O3A(0.5) C26A(0.5)
 H26D(0.5) H26E(0.5) H26F(0.5) C23A(0.5) C25A(0.5) H25D(0.5) H25E(0.5)
 H25F(0.5) C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5) C22A(0.5) C24A(0.6)
 H24A(0.6) C21A(0.5) O15B(0.7) O16A(0.5) O15A(0.5) O14B(0.5) O14A(0.5)
 O16B(0.5) O13B(0.5) O13A(0.3) O1A(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5)
 C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
6.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
6.b Ternary CH refined with riding coordinates:
 C38(H38)
6.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C6(H6A,H6B), C19(H19A,H19B), C10(H10A,H10B),
 C28(H28A,H28B)
6.d Aromatic/amide H refined with riding coordinates:
 C33(H33), C15(H15), C24B(H24B), C1(H1), C24A(H24A)
6.e Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,N4), C15(C14,C13,C12,C11,N2), N3(C24B,C23B,C22B,C21B,C20)
6.f Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C36(H36A,H36B,H36C), C34(H34A,H34B,
 H34C), C27B(H27A,H27B,H27C), C25B(H25A,H25B,H25C), C26B(H26A,H26B,H26C),
 C9(H9A,H9B,H9C), C26A(H26D,H26E,H26F), C25A(H25D,H25E,H25F), C27A(H27D,H27E,
 H27F), C35(H35A,H35B,H35C), C17(H17A,H17B,H17C), C7(H7C,H7D,H7E), C8B(H8BA,
 H8BB,H8BC), C8A(H8AA,H8AB,H8AC)
;
_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
Mn1 Mn 0.54228(8) 0.53295(5) 0.07854(5) 0.0394(3) Uani 1 1 d . . . . .
Mn2 Mn 0.30334(8) 0.54878(6) 0.21947(5) 0.0436(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08533(18) 0.6838(2) 0.02448(13) 0.0881(8) Uani 1 1 d . . . . .
Cl1 Cl 0.7641(2) 0.4756(2) 0.41669(14) 0.0923(8) Uani 1 1 d . . . . .
O6 O 0.4808(3) 0.5559(2) 0.1802(2) 0.0399(9) Uani 1 1 d . . . . .
O5 O 0.3958(4) 0.4877(2) 0.0173(2) 0.0411(9) Uani 1 1 d . . . . .
N6 N 0.4158(4) 0.5674(3) 0.3402(3) 0.0397(11) Uani 1 1 d . . . . .
N5 N 0.7144(4) 0.5837(3) 0.1416(3) 0.0398(11) Uani 1 1 d . . . . .
C29 C 0.3145(3) 0.3896(2) 0.3237(2) 0.0432(13) Uani 1 1 d G . . . .
C30 C 0.2887(4) 0.2979(3) 0.3459(2) 0.0523(16) Uani 1 1 d G . . . .
C31 C 0.2053(5) 0.21971(19) 0.2974(3) 0.1009(13) Uani 1 1 d G . . A 1
C32 C 0.1478(5) 0.2332(2) 0.2267(3) 0.1009(13) Uani 1 1 d G . . . .
C33 C 0.1736(4) 0.3249(3) 0.2045(2) 0.0572(17) Uani 1 1 d G . . . .
H33 H 0.134296 0.334166 0.156127 0.069 Uiso 1 1 calc R U . . .
N4 N 0.2570(3) 0.40314(19) 0.2529(2) 0.0435(11) Uani 1 1 d G . . . .
O7 O 0.2325(5) 0.5260(5) 0.0981(3) 0.0897(18) Uani 1 1 d . . . . .
H7A H 0.274493 0.498519 0.068920 0.135 Uiso 1 1 d R U . . .
H7B H 0.159668 0.483655 0.092874 0.135 Uiso 1 1 d R U . . .
C37 C 0.6956(5) 0.6150(4) 0.2261(3) 0.0473(14) Uani 1 1 d . . . . .
H37A H 0.755116 0.601596 0.263871 0.057 Uiso 1 1 calc R U . . .
H37B H 0.711310 0.685279 0.233287 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5695(6) 0.5653(5) 0.2466(3) 0.0514(15) Uani 1 1 d . . . . .
H38 H 0.565265 0.498819 0.256268 0.062 Uiso 1 1 calc R U . . .
C39 C 0.5409(6) 0.6131(5) 0.3220(4) 0.0553(16) Uani 1 1 d . . . . .
H39A H 0.598044 0.611264 0.367576 0.066 Uiso 1 1 calc R U . . .
H39B H 0.553316 0.681427 0.316430 0.066 Uiso 1 1 calc R U . . .
O11 O 0.7409(7) 0.5552(6) 0.4590(4) 0.123(2) Uani 1 1 d . . . . .
C6 C 0.7894(5) 0.6674(4) 0.1051(4) 0.0486(15) Uani 1 1 d . . . . .
H6A H 0.817555 0.644845 0.054774 0.058 Uiso 1 1 calc R U . . .
H6B H 0.861914 0.704817 0.142770 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3807(7) 0.6356(4) 0.3959(4) 0.0586(18) Uani 1 1 d . . . . .
H19A H 0.446015 0.663584 0.440781 0.070 Uiso 1 1 calc R U . . .
H19B H 0.305560 0.600293 0.418906 0.070 Uiso 1 1 calc R U . . .
C10 C 0.7700(5) 0.5058(4) 0.1374(4) 0.0471(14) Uani 1 1 d . . . . .
H10A H 0.806471 0.502416 0.085980 0.056 Uiso 1 1 calc R U . . .
H10B H 0.835744 0.520489 0.181997 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3970(7) 0.4762(4) 0.3736(4) 0.0521(16) Uani 1 1 d . . . . .
H28A H 0.477226 0.467335 0.383440 0.063 Uiso 1 1 calc R U . . .
H28B H 0.364632 0.481681 0.426344 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4622(3) 0.3244(2) 0.1195(3) 0.0554(16) Uani 1 1 d G U . . .
H15 H 0.381932 0.321182 0.101128 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4822(4) 0.2461(2) 0.1496(3) 0.0693(19) Uani 1 1 d G U . . .
C13 C 0.5996(5) 0.2508(2) 0.1766(3) 0.075(2) Uani 1 1 d G U . . .
C12 C 0.6971(4) 0.3338(3) 0.1734(3) 0.0635(18) Uani 1 1 d G U . . .
C11 C 0.6771(3) 0.4122(2) 0.1433(2) 0.0469(14) Uani 1 1 d G U . . .
N2 N 0.5597(3) 0.40745(19) 0.1164(2) 0.0443(11) Uani 1 1 d G U . . .
C18 C 0.8271(9) 0.3401(7) 0.1973(6) 0.096(3) Uani 1 1 d . . . . .
H18A H 0.830708 0.275497 0.201169 0.144 Uiso 1 1 calc R U . . .
H18B H 0.855811 0.379999 0.249630 0.144 Uiso 1 1 calc R U . . .
H18C H 0.878934 0.369029 0.156700 0.144 Uiso 1 1 calc R U . . .
C16 C 0.3733(10) 0.1564(5) 0.1486(6) 0.097(3) Uani 1 1 d . . . . .
H16A H 0.300489 0.166448 0.123897 0.145 Uiso 1 1 calc R U . . .
H16B H 0.361033 0.142706 0.203917 0.145 Uiso 1 1 calc R U . . .
H16C H 0.387738 0.102077 0.117442 0.145 Uiso 1 1 calc R U . . .
O2 O 0.6138(8) 0.1731(4) 0.2045(4) 0.113(3) Uani 1 1 d . . . . .
C36 C 0.3530(9) 0.2849(5) 0.4222(4) 0.076(2) Uani 1 1 d . . . . .
H36A H 0.325062 0.314683 0.468622 0.114 Uiso 1 1 calc R U . . .
H36B H 0.441147 0.315460 0.422091 0.114 Uiso 1 1 calc R U . . .
H36C H 0.334861 0.216157 0.425557 0.114 Uiso 1 1 calc R U . . .
O4 O 0.1863(6) 0.1287(4) 0.3152(4) 0.1009(13) Uani 1 1 d . U . . .
C34 C 0.0549(10) 0.1508(5) 0.1710(6) 0.1009(13) Uani 1 1 d . . . . .
H34A H 0.091562 0.101528 0.154862 0.151 Uiso 1 1 calc R U . . .
H34B H 0.030030 0.175254 0.123035 0.151 Uiso 1 1 calc R U . . .
H34C H -0.016569 0.122769 0.199274 0.151 Uiso 1 1 calc R U . . .
N3 N 0.3402(5) 0.6990(3) 0.2715(3) 0.0512(12) Uani 1 1 d G U . . .
C24B C 0.3059(11) 0.7631(6) 0.2284(4) 0.063(8) Uani 0.4 1 d G U P B 2
H24B H 0.293244 0.751353 0.171246 0.076 Uiso 0.4 1 calc R U P B 2
C23B C 0.2901(17) 0.8444(7) 0.2688(7) 0.082(2) Uani 0.5 1 d G U P B 2
C22B C 0.3086(16) 0.8617(7) 0.3524(7) 0.082(2) Uani 0.5 1 d G U P B 2
C21B C 0.3429(11) 0.7975(6) 0.3955(4) 0.082(2) Uani 0.5 1 d G U P B 2
C20 C 0.3587(7) 0.7162(4) 0.3550(3) 0.0589(17) Uani 1 1 d G U . B .
C27B C 0.347(2) 0.8004(15) 0.4842(13) 0.072(6) Uani 0.5 1 d . . P B 2
H27A H 0.303065 0.842406 0.505694 0.107 Uiso 0.5 1 calc R U P B 2
H27B H 0.432159 0.825281 0.507920 0.107 Uiso 0.5 1 calc R U P B 2
H27C H 0.308964 0.735350 0.497705 0.107 Uiso 0.5 1 calc R U P B 2
O3B O 0.3749(16) 0.9704(11) 0.4044(9) 0.082(2) Uani 0.5 1 d D . P B 2
C25B C 0.250(2) 0.9086(15) 0.2138(15) 0.081(7) Uani 0.5 1 d . . P B 2
H25A H 0.222571 0.873086 0.159750 0.122 Uiso 0.5 1 calc R U P B 2
H25B H 0.319679 0.966540 0.210864 0.122 Uiso 0.5 1 calc R U P B 2
H25C H 0.183893 0.926921 0.235866 0.122 Uiso 0.5 1 calc R U P B 2
C26B C 0.2589(16) 0.9739(12) 0.4401(11) 0.082(2) Uani 0.5 1 d D . P B 2
H26A H 0.276840 1.033809 0.476765 0.123 Uiso 0.5 1 calc R U P B 2
H26B H 0.228223 0.918962 0.469816 0.123 Uiso 0.5 1 calc R U P B 2
H26C H 0.197129 0.971346 0.396662 0.123 Uiso 0.5 1 calc R U P B 2
C1 C 0.5148(7) 0.7311(5) 0.0600(4) 0.0610(18) Uani 1 1 d . . . . .
H1 H 0.429922 0.696490 0.052194 0.073 Uiso 0.4 1 calc R U P C 1
N1 N 0.5927(4) 0.6827(3) 0.0737(3) 0.0444(12) Uani 1 1 d . . . . .
C5 C 0.7136(5) 0.7294(4) 0.0875(4) 0.0492(15) Uani 1 1 d . . . . .
C9 C 0.4598(10) 0.8758(8) 0.0400(7) 0.130(5) Uani 1 1 d . . . . .
H9A H 0.377649 0.828684 0.035832 0.196 Uiso 1 1 calc R U . . .
H9B H 0.472905 0.903032 -0.010739 0.196 Uiso 1 1 calc R U . . .
H9C H 0.468342 0.927286 0.083912 0.196 Uiso 1 1 calc R U . . .
O1B O 0.7017(9) 0.9637(6) 0.0422(7) 0.0668(16) Uani 0.5 1 d . . P D 1
O3A O 0.2757(14) 0.9300(7) 0.3901(8) 0.084(3) Uani 0.5 1 d D . P B 1
C26A C 0.3884(19) 1.0160(14) 0.4076(18) 0.151(15) Uani 0.5 1 d D . P B 1
H26D H 0.391741 1.057657 0.365422 0.226 Uiso 0.5 1 calc R U P B 1
H26E H 0.460274 0.995172 0.408863 0.226 Uiso 0.5 1 calc R U P B 1
H26F H 0.386880 1.051652 0.459843 0.226 Uiso 0.5 1 calc R U P B 1
C23A C 0.329(2) 0.8612(12) 0.2787(12) 0.082(2) Uani 0.5 1 d . . P B 1
C25A C 0.311(2) 0.9406(13) 0.2344(13) 0.066(5) Uani 0.5 1 d . . P B 1
H25D H 0.252869 0.966369 0.260397 0.098 Uiso 0.5 1 calc R U P B 1
H25E H 0.279072 0.914681 0.178307 0.098 Uiso 0.5 1 calc R U P B 1
H25F H 0.389112 0.992082 0.235740 0.098 Uiso 0.5 1 calc R U P B 1
C27A C 0.424(3) 0.828(2) 0.4926(17) 0.131(16) Uani 0.5 1 d . . P B 1
H27D H 0.440275 0.896403 0.509041 0.197 Uiso 0.5 1 calc R U P B 1
H27E H 0.499186 0.812316 0.500173 0.197 Uiso 0.5 1 calc R U P B 1
H27F H 0.363620 0.790412 0.525437 0.197 Uiso 0.5 1 calc R U P B 1
C22A C 0.3595(19) 0.8749(12) 0.3609(12) 0.082(2) Uani 0.5 1 d . . P B 1
C24A C 0.3208(15) 0.7707(10) 0.2369(8) 0.056(5) Uani 0.6 1 d . . P B 1
H24A H 0.299893 0.760398 0.180336 0.068 Uiso 0.6 1 calc R U P B 1
C21A C 0.372(3) 0.8015(14) 0.4018(10) 0.107(8) Uani 0.5 1 d . . P B 1
C2 C 0.5522(8) 0.8273(6) 0.0569(6) 0.086(3) Uani 1 1 d . . . . .
C3 C 0.6772(9) 0.8754(5) 0.0673(7) 0.098(3) Uani 1 1 d . . . . .
O12 O 0.8292(8) 0.4344(7) 0.4666(5) 0.152(4) Uani 1 1 d . . . . .
O9 O 0.8256(10) 0.5016(9) 0.3508(5) 0.185(5) Uani 1 1 d . . . . .
O10 O 0.6541(9) 0.4053(6) 0.3873(7) 0.162(4) Uani 1 1 d . . . . .
C35 C 0.0788(9) 0.0925(5) 0.3553(6) 0.1009(13) Uani 1 1 d . . . . .
H35A H 0.006912 0.088926 0.319789 0.151 Uiso 1 1 calc R U . . .
H35B H 0.084267 0.135750 0.404780 0.151 Uiso 1 1 calc R U . . .
H35C H 0.071893 0.028283 0.368740 0.151 Uiso 1 1 calc R U . . .
C17 C 0.6265(16) 0.1810(8) 0.2918(6) 0.162(6) Uani 1 1 d . . . . .
H17A H 0.651562 0.128047 0.308468 0.243 Uiso 1 1 calc R U . . .
H17B H 0.548224 0.177908 0.311826 0.243 Uiso 1 1 calc R U . . .
H17C H 0.688202 0.242454 0.313867 0.243 Uiso 1 1 calc R U . . .
O15B O 0.0125(9) 0.7185(9) -0.0279(6) 0.097(3) Uani 0.7 1 d . . P E 2
O16A O 0.1860(13) 0.6539(11) -0.0025(9) 0.077(4) Uani 0.5 1 d . . P E 1
O15A O 0.0533(16) 0.640(2) 0.0982(11) 0.141(11) Uani 0.5 1 d . . P E 1
O14B O 0.1099(14) 0.7616(14) 0.0966(10) 0.105(5) Uani 0.5 1 d . . P E 2
O14A O -0.0207(14) 0.6260(15) -0.0346(9) 0.132(6) Uani 0.5 1 d . . P E 1
O16B O 0.2082(14) 0.7192(13) 0.0072(12) 0.104(6) Uani 0.5 1 d . . P E 2
O13B O 0.0409(15) 0.6049(13) 0.0479(14) 0.112(7) Uani 0.5 1 d . . P E 2
O13A O 0.112(2) 0.7778(14) 0.031(3) 0.131(13) Uani 0.3 1 d . . P E 1
O8 O 0.1125(5) 0.5347(4) 0.2555(5) 0.113(3) Uani 1 1 d . . . . .
H8A H 0.041217 0.516005 0.208927 0.170 Uiso 1 1 d R U . . .
H8B H 0.094886 0.596996 0.281684 0.170 Uiso 1 1 d R U . . .
C4 C 0.7608(7) 0.8274(4) 0.0840(6) 0.076(3) Uani 1 1 d . . . . .
C7 C 0.8962(8) 0.8796(5) 0.0969(8) 0.131(5) Uani 1 1 d . . . . .
H7C H 0.914468 0.941057 0.075245 0.197 Uiso 1 1 calc R U . . .
H7D H 0.938895 0.840253 0.069139 0.197 Uiso 1 1 calc R U . . .
H7E H 0.923181 0.891351 0.154615 0.197 Uiso 1 1 calc R U . . .
O1A O 0.7575(9) 0.9837(6) 0.1064(7) 0.0668(16) Uani 0.5 1 d . . P D 2
C8B C 0.7153(14) 1.0315(9) 0.1169(10) 0.0668(16) Uani 0.5 1 d . . P D 1
H8BA H 0.759766 1.097084 0.107116 0.100 Uiso 0.5 1 calc R U P D 1
H8BB H 0.760577 1.013638 0.160376 0.100 Uiso 0.5 1 calc R U P D 1
H8BC H 0.634496 1.028441 0.132419 0.100 Uiso 0.5 1 calc R U P D 1
C8A C 0.7734(14) 1.0362(8) 0.0449(10) 0.0668(16) Uani 0.5 1 d . . P D 2
H8AA H 0.704494 1.007942 0.003275 0.100 Uiso 0.5 1 calc R U P D 2
H8AB H 0.849103 1.036832 0.022147 0.100 Uiso 0.5 1 calc R U P D 2
H8AC H 0.778154 1.102190 0.064325 0.100 Uiso 0.5 1 calc R U P D 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 Mn1 2.7204(15) 2_665 ?
Mn1 O6 1.932(4) . ?
Mn1 O5 1.822(4) . ?
Mn1 O5 1.840(4) 2_665 ?
Mn1 N5 2.075(4) . ?
Mn1 N2 2.089(2) . ?
Mn1 N1 2.116(4) . ?
Mn2 O6 2.181(4) . ?
Mn2 N6 2.284(4) . ?
Mn2 N4 2.192(3) . ?
Mn2 O7 2.101(5) . ?
Mn2 N3 2.198(4) . ?
Mn2 O8 2.290(6) . ?
Cl2 O15B 1.426(8) . ?
Cl2 O16A 1.460(13) . ?
Cl2 O15A 1.473(18) . ?
Cl2 O14B 1.526(18) . ?
Cl2 O14A 1.495(15) . ?
Cl2 O16B 1.417(16) . ?
Cl2 O13B 1.234(16) . ?
Cl2 O13A 1.316(19) . ?
Cl1 O11 1.421(7) . ?
Cl1 O12 1.403(6) . ?
Cl1 O9 1.378(7) . ?
Cl1 O10 1.389(9) . ?
O6 C38 1.434(6) . ?
N6 C39 1.463(8) . ?
N6 C19 1.475(7) . ?
N6 C28 1.473(6) . ?
N5 C37 1.498(7) . ?
N5 C6 1.485(7) . ?
N5 C10 1.490(7) . ?
C29 C30 1.3900 . ?
C29 N4 1.3900 . ?
C29 C28 1.468(6) . ?
C30 C31 1.3900 . ?
C30 C36 1.503(8) . ?
C31 C32 1.3900 . ?
C31 O4 1.362(6) . ?
C32 C33 1.3900 . ?
C32 C34 1.525(9) . ?
C33 H33 0.9500 . ?
C33 N4 1.3900 . ?
O7 H7A 0.8718 . ?
O7 H7B 0.8714 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.497(9) . ?
C38 H38 1.0000 . ?
C38 C39 1.495(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.500(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.517(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.478(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C15 N2 1.3900 . ?
C14 C13 1.3900 . ?
C14 C16 1.512(8) . ?
C13 C12 1.3900 . ?
C13 O2 1.339(5) . ?
C12 C11 1.3900 . ?
C12 C18 1.511(9) . ?
C11 N2 1.3900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O2 C17 1.452(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O4 C35 1.435(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N3 C24B 1.3900 . ?
N3 C20 1.3900 . ?
N3 C24A 1.333(12) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.3900 . ?
C23B C22B 1.3900 . ?
C23B C25B 1.54(2) . ?
C22B C21B 1.3900 . ?
C22B O3B 1.67(2) . ?
C21B C20 1.3900 . ?
C21B C27B 1.48(2) . ?
C20 C21A 1.374(17) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
O3B C26B 1.525(16) . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C1 H1 0.9500 . ?
C1 N1 1.347(8) . ?
C1 C2 1.357(10) . ?
N1 C5 1.348(7) . ?
C5 C4 1.386(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C2 1.499(11) . ?
O1B C3 1.364(11) . ?
O1B C8B 1.490(17) . ?
O3A C26A 1.495(17) . ?
O3A C22A 1.53(2) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C23A C25A 1.52(2) . ?
C23A C22A 1.38(2) . ?
C23A C24A 1.417(19) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C21A 1.56(3) . ?
C22A C21A 1.384(19) . ?
C24A H24A 0.9500 . ?
C2 C3 1.391(13) . ?
C3 C4 1.408(12) . ?
C3 O1A 1.620(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O8 H8A 1.0498 . ?
O8 H8B 1.0650 . ?
C4 C7 1.507(11) . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
O1A C8A 1.343(17) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 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
O6 Mn1 Mn1 139.45(12) . 2_665 ?
O6 Mn1 N5 86.50(17) . . ?
O6 Mn1 N2 87.52(14) . . ?
O6 Mn1 N1 87.44(17) . . ?
O5 Mn1 Mn1 41.76(12) 2_665 2_665 ?
O5 Mn1 Mn1 42.28(12) . 2_665 ?
O5 Mn1 O6 97.17(17) . . ?
O5 Mn1 O6 178.78(17) 2_665 . ?
O5 Mn1 O5 84.0(2) . 2_665 ?
O5 Mn1 N5 176.32(19) . . ?
O5 Mn1 N5 92.29(18) 2_665 . ?
O5 Mn1 N2 102.04(14) . . ?
O5 Mn1 N2 92.38(15) 2_665 . ?
O5 Mn1 N1 102.14(16) . . ?
O5 Mn1 N1 92.17(17) 2_665 . ?
N5 Mn1 Mn1 134.05(15) . 2_665 ?
N5 Mn1 N2 78.27(15) . . ?
N5 Mn1 N1 77.73(17) . . ?
N2 Mn1 Mn1 99.66(10) . 2_665 ?
N2 Mn1 N1 155.73(16) . . ?
N1 Mn1 Mn1 99.58(13) . 2_665 ?
O6 Mn2 N6 78.89(16) . . ?
O6 Mn2 N4 96.29(13) . . ?
O6 Mn2 N3 100.66(16) . . ?
O6 Mn2 O8 177.0(2) . . ?
N6 Mn2 O8 103.2(2) . . ?
N4 Mn2 N6 75.57(13) . . ?
N4 Mn2 N3 141.63(15) . . ?
N4 Mn2 O8 82.30(18) . . ?
O7 Mn2 O6 88.94(19) . . ?
O7 Mn2 N6 167.6(2) . . ?
O7 Mn2 N4 103.5(2) . . ?
O7 Mn2 N3 110.9(2) . . ?
O7 Mn2 O8 88.8(3) . . ?
N3 Mn2 N6 74.33(15) . . ?
N3 Mn2 O8 82.0(2) . . ?
O15B Cl2 O14B 98.7(8) . . ?
O16A Cl2 O15A 106.0(11) . . ?
O16A Cl2 O14A 103.8(10) . . ?
O15A Cl2 O14A 101.8(10) . . ?
O16B Cl2 O15B 108.8(8) . . ?
O16B Cl2 O14B 91.3(11) . . ?
O13B Cl2 O15B 119.8(9) . . ?
O13B Cl2 O14B 108.2(13) . . ?
O13B Cl2 O16B 122.8(10) . . ?
O13A Cl2 O16A 111.7(13) . . ?
O13A Cl2 O15A 116(2) . . ?
O13A Cl2 O14A 116.3(16) . . ?
O12 Cl1 O11 111.9(5) . . ?
O9 Cl1 O11 111.2(6) . . ?
O9 Cl1 O12 110.0(5) . . ?
O9 Cl1 O10 106.5(7) . . ?
O10 Cl1 O11 109.3(5) . . ?
O10 Cl1 O12 107.8(6) . . ?
Mn1 O6 Mn2 135.68(17) . . ?
C38 O6 Mn1 111.2(4) . . ?
C38 O6 Mn2 112.2(3) . . ?
Mn1 O5 Mn1 96.0(2) . 2_665 ?
C39 N6 Mn2 103.3(3) . . ?
C39 N6 C19 109.0(5) . . ?
C39 N6 C28 113.8(5) . . ?
C19 N6 Mn2 107.0(3) . . ?
C28 N6 Mn2 112.9(3) . . ?
C28 N6 C19 110.3(5) . . ?
C37 N5 Mn1 105.7(3) . . ?
C6 N5 Mn1 108.2(3) . . ?
C6 N5 C37 110.2(4) . . ?
C6 N5 C10 111.0(5) . . ?
C10 N5 Mn1 109.6(3) . . ?
C10 N5 C37 112.0(4) . . ?
C30 C29 N4 120.0 . . ?
C30 C29 C28 123.1(3) . . ?
N4 C29 C28 116.8(3) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C36 119.0(4) . . ?
C31 C30 C36 120.9(4) . . ?
C30 C31 C32 120.0 . . ?
O4 C31 C30 120.6(4) . . ?
O4 C31 C32 119.2(4) . . ?
C31 C32 C34 122.8(4) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C34 117.2(4) . . ?
C32 C33 H33 120.0 . . ?
N4 C33 C32 120.0 . . ?
N4 C33 H33 120.0 . . ?
C29 N4 Mn2 118.58(18) . . ?
C33 N4 Mn2 121.42(18) . . ?
C33 N4 C29 120.0 . . ?
Mn2 O7 H7A 109.5 . . ?
Mn2 O7 H7B 108.6 . . ?
H7A O7 H7B 104.3 . . ?
N5 C37 H37A 109.1 . . ?
N5 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 N5 112.6(4) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
O6 C38 C37 110.9(5) . . ?
O6 C38 H38 107.2 . . ?
O6 C38 C39 111.5(5) . . ?
C37 C38 H38 107.2 . . ?
C39 C38 C37 112.4(5) . . ?
C39 C38 H38 107.2 . . ?
N6 C39 C38 112.5(5) . . ?
N6 C39 H39A 109.1 . . ?
N6 C39 H39B 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
N5 C6 H6A 109.9 . . ?
N5 C6 H6B 109.9 . . ?
N5 C6 C5 108.9(5) . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
N6 C19 H19A 109.1 . . ?
N6 C19 H19B 109.1 . . ?
N6 C19 C20 112.6(5) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 N5 110.6(4) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N6 C28 H28A 108.3 . . ?
N6 C28 H28B 108.3 . . ?
C29 C28 N6 116.0(4) . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 N2 120.0 . . ?
N2 C15 H15 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C16 117.6(5) . . ?
C13 C14 C16 122.4(5) . . ?
C12 C13 C14 120.0 . . ?
O2 C13 C14 117.5(5) . . ?
O2 C13 C12 122.5(5) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C18 121.8(4) . . ?
C11 C12 C18 118.1(4) . . ?
C12 C11 C10 126.6(3) . . ?
N2 C11 C10 113.3(3) . . ?
N2 C11 C12 120.0 . . ?
C15 N2 Mn1 124.16(19) . . ?
C11 N2 Mn1 115.76(19) . . ?
C11 N2 C15 120.0 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 O2 C17 113.4(6) . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 O4 C35 113.1(7) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24B N3 Mn2 121.2(3) . . ?
C24B N3 C20 120.0 . . ?
C20 N3 Mn2 115.2(3) . . ?
C24A N3 Mn2 128.8(7) . . ?
C24A N3 C20 114.1(8) . . ?
N3 C24B H24B 120.0 . . ?
C23B C24B N3 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C23B C25B 114.6(11) . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B C25B 125.4(11) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B O3B 123.8(8) . . ?
C21B C22B O3B 106.4(7) . . ?
C22B C21B C27B 124.6(9) . . ?
C20 C21B C22B 120.0 . . ?
C20 C21B C27B 114.8(9) . . ?
N3 C20 C19 115.2(4) . . ?
C21B C20 C19 124.4(4) . . ?
C21B C20 N3 120.0 . . ?
C21A C20 C19 118.2(8) . . ?
C21A C20 N3 126.2(9) . . ?
C21B C27B H27A 109.5 . . ?
C21B C27B H27B 109.5 . . ?
C21B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C26B O3B C22B 94.2(15) . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
O3B C26B H26A 109.5 . . ?
O3B C26B H26B 109.5 . . ?
O3B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(7) . . ?
C2 C1 H1 118.5 . . ?
C1 N1 Mn1 125.3(4) . . ?
C1 N1 C5 120.5(5) . . ?
C5 N1 Mn1 114.2(4) . . ?
N1 C5 C6 114.9(5) . . ?
N1 C5 C4 120.9(6) . . ?
C4 C5 C6 124.2(6) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
C3 O1B C8B 105.0(10) . . ?
C26A O3A C22A 86.2(15) . . ?
O3A C26A H26D 109.5 . . ?
O3A C26A H26E 109.5 . . ?
O3A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C22A C23A C25A 121.7(15) . . ?
C22A C23A C24A 116.9(13) . . ?
C24A C23A C25A 121.4(17) . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C21A C27A H27D 109.5 . . ?
C21A C27A H27E 109.5 . . ?
C21A C27A H27F 109.5 . . ?
C23A C22A O3A 101.4(14) . . ?
C23A C22A C21A 121.8(14) . . ?
C21A C22A O3A 119.1(17) . . ?
N3 C24A C23A 124.6(12) . . ?
N3 C24A H24A 117.7 . . ?
C23A C24A H24A 117.7 . . ?
C20 C21A C27A 125.2(16) . . ?
C20 C21A C22A 115.9(13) . . ?
C22A C21A C27A 117.8(17) . . ?
C1 C2 C9 119.7(9) . . ?
C1 C2 C3 117.0(7) . . ?
C3 C2 C9 123.3(8) . . ?
O1B C3 C2 109.9(9) . . ?
O1B C3 C4 127.1(8) . . ?
C2 C3 C4 121.5(6) . . ?
C2 C3 O1A 132.2(7) . . ?
C4 C3 O1A 99.8(8) . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Mn2 O8 H8A 117.2 . . ?
Mn2 O8 H8B 119.2 . . ?
H8A O8 H8B 95.3 . . ?
C5 C4 C3 117.2(7) . . ?
C5 C4 C7 121.1(7) . . ?
C3 C4 C7 121.7(7) . . ?
C4 C7 H7C 109.5 . . ?
C4 C7 H7D 109.5 . . ?
C4 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C8A O1A C3 105.7(10) . . ?
O1B C8B H8BA 109.5 . . ?
O1B C8B H8BB 109.5 . . ?
O1B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O1A C8A H8AA 109.5 . . ?
O1A C8A H8AB 109.5 . . ?
O1A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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 O6 C38 C37 35.8(5) . . . . ?
Mn1 O6 C38 C39 161.8(4) . . . . ?
Mn1 N5 C37 C38 24.0(5) . . . . ?
Mn1 N5 C6 C5 42.6(5) . . . . ?
Mn1 N5 C10 C11 -38.6(5) . . . . ?
Mn1 N1 C5 C6 -1.1(7) . . . . ?
Mn1 N1 C5 C4 178.1(6) . . . . ?
Mn2 O6 C38 C37 -153.2(4) . . . . ?
Mn2 O6 C38 C39 -27.1(6) . . . . ?
Mn2 N6 C39 C38 -46.5(5) . . . . ?
Mn2 N6 C19 C20 -38.2(6) . . . . ?
Mn2 N6 C28 C29 2.2(7) . . . . ?
Mn2 N3 C24B C23B 157.5(6) . . . . ?
Mn2 N3 C20 C19 14.0(8) . . . . ?
Mn2 N3 C20 C21B -158.8(5) . . . . ?
Mn2 N3 C20 C21A -173.6(17) . . . . ?
Mn2 N3 C24A C23A 169.3(13) . . . . ?
O6 Mn1 O5 Mn1 179.85(14) . . . 2_665 ?
O6 C38 C39 N6 52.1(7) . . . . ?
O5 Mn1 O5 Mn1 0.001(0) 2_665 . . 2_665 ?
N6 C19 C20 N3 17.7(9) . . . . ?
N6 C19 C20 C21B -169.8(6) . . . . ?
N6 C19 C20 C21A -155.3(16) . . . . ?
N5 C37 C38 O6 -40.0(7) . . . . ?
N5 C37 C38 C39 -165.6(5) . . . . ?
N5 C6 C5 N1 -27.4(7) . . . . ?
N5 C6 C5 C4 153.4(7) . . . . ?
N5 C10 C11 C12 -152.2(3) . . . . ?
N5 C10 C11 N2 26.6(5) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 O4 174.9(6) . . . . ?
C30 C29 N4 Mn2 -178.9(3) . . . . ?
C30 C29 N4 C33 0.0 . . . . ?
C30 C29 C28 N6 178.9(4) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C34 -179.6(7) . . . . ?
C30 C31 O4 C35 99.9(7) . . . . ?
C31 C32 C33 N4 0.0 . . . . ?
C32 C31 O4 C35 -85.2(7) . . . . ?
C32 C33 N4 Mn2 178.9(3) . . . . ?
C32 C33 N4 C29 0.0 . . . . ?
N4 C29 C30 C31 0.0 . . . . ?
N4 C29 C30 C36 179.3(6) . . . . ?
N4 C29 C28 N6 -4.0(7) . . . . ?
C37 N5 C6 C5 -72.5(6) . . . . ?
C37 N5 C10 C11 78.4(5) . . . . ?
C37 C38 C39 N6 177.3(5) . . . . ?
C39 N6 C19 C20 72.9(7) . . . . ?
C39 N6 C28 C29 -115.2(6) . . . . ?
C6 N5 C37 C38 140.7(5) . . . . ?
C6 N5 C10 C11 -158.0(4) . . . . ?
C6 C5 C4 C3 -179.5(7) . . . . ?
C6 C5 C4 C7 0.9(13) . . . . ?
C19 N6 C39 C38 -160.1(5) . . . . ?
C19 N6 C28 C29 121.9(6) . . . . ?
C19 C20 C21A C27A 8(4) . . . . ?
C19 C20 C21A C22A 175.5(15) . . . . ?
C10 N5 C37 C38 -95.3(6) . . . . ?
C10 N5 C6 C5 162.8(5) . . . . ?
C10 C11 N2 Mn1 -2.0(4) . . . . ?
C10 C11 N2 C15 -178.9(4) . . . . ?
C28 N6 C39 C38 76.3(6) . . . . ?
C28 N6 C19 C20 -161.4(6) . . . . ?
C28 C29 C30 C31 177.0(5) . . . . ?
C28 C29 C30 C36 -3.6(7) . . . . ?
C28 C29 N4 Mn2 3.9(5) . . . . ?
C28 C29 N4 C33 -177.2(5) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C13 O2 -179.6(5) . . . . ?
C14 C15 N2 Mn1 -176.6(3) . . . . ?
C14 C15 N2 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C13 C12 C18 -176.3(6) . . . . ?
C14 C13 O2 C17 -100.5(10) . . . . ?
C13 C12 C11 C10 178.7(5) . . . . ?
C13 C12 C11 N2 0.0 . . . . ?
C12 C13 O2 C17 79.9(10) . . . . ?
C12 C11 N2 Mn1 176.9(2) . . . . ?
C12 C11 N2 C15 0.0 . . . . ?
N2 Mn1 O5 Mn1 -91.17(16) . . . 2_665 ?
N2 C15 C14 C13 0.0 . . . . ?
N2 C15 C14 C16 -177.7(5) . . . . ?
C18 C12 C11 C10 -4.9(6) . . . . ?
C18 C12 C11 N2 176.4(6) . . . . ?
C16 C14 C13 C12 177.6(5) . . . . ?
C16 C14 C13 O2 -1.9(6) . . . . ?
O2 C13 C12 C11 179.5(5) . . . . ?
O2 C13 C12 C18 3.3(6) . . . . ?
C36 C30 C31 C32 -179.3(6) . . . . ?
C36 C30 C31 O4 -4.5(7) . . . . ?
O4 C31 C32 C33 -174.9(6) . . . . ?
O4 C31 C32 C34 5.5(7) . . . . ?
C34 C32 C33 N4 179.6(7) . . . . ?
N3 C24B C23B C22B 0.0 . . . . ?
N3 C24B C23B C25B -179.2(16) . . . . ?
N3 C20 C21A C27A -164(2) . . . . ?
N3 C20 C21A C22A 3(3) . . . . ?
C24B N3 C20 C19 172.9(8) . . . . ?
C24B N3 C20 C21B 0.0 . . . . ?
C24B C23B C22B C21B 0.0 . . . . ?
C24B C23B C22B O3B 141.1(12) . . . . ?
C23B C22B C21B C20 0.0 . . . . ?
C23B C22B C21B C27B -170.4(15) . . . . ?
C23B C22B O3B C26B 112.5(10) . . . . ?
C22B C21B C20 C19 -172.2(8) . . . . ?
C22B C21B C20 N3 0.0 . . . . ?
C21B C22B O3B C26B -102.1(10) . . . . ?
C20 N3 C24B C23B 0.0 . . . . ?
C20 N3 C24A C23A 6(2) . . . . ?
C27B C21B C20 C19 -0.9(14) . . . . ?
C27B C21B C20 N3 171.3(14) . . . . ?
O3B C22B C21B C20 -147.0(11) . . . . ?
O3B C22B C21B C27B 42.6(15) . . . . ?
C25B C23B C22B C21B 179.1(18) . . . . ?
C25B C23B C22B O3B -39.8(16) . . . . ?
C1 N1 C5 C6 177.7(6) . . . . ?
C1 N1 C5 C4 -3.2(10) . . . . ?
C1 C2 C3 O1B 164.2(8) . . . . ?
C1 C2 C3 C4 -2.7(14) . . . . ?
C1 C2 C3 O1A -148.3(10) . . . . ?
N1 Mn1 O5 Mn1 90.94(18) . . . 2_665 ?
N1 C1 C2 C9 179.1(8) . . . . ?
N1 C1 C2 C3 1.0(12) . . . . ?
N1 C5 C4 C3 1.4(12) . . . . ?
N1 C5 C4 C7 -178.2(8) . . . . ?
C9 C2 C3 O1B -13.8(14) . . . . ?
C9 C2 C3 C4 179.3(9) . . . . ?
C9 C2 C3 O1A 33.7(17) . . . . ?
O1B C3 C4 C5 -163.0(10) . . . . ?
O1B C3 C4 C7 16.6(17) . . . . ?
O3A C22A C21A C20 131(2) . . . . ?
O3A C22A C21A C27A -61(3) . . . . ?
C26A O3A C22A C23A -107.8(17) . . . . ?
C26A O3A C22A C21A 116(2) . . . . ?
C23A C22A C21A C20 3(3) . . . . ?
C23A C22A C21A C27A 172(2) . . . . ?
C25A C23A C22A O3A 43(2) . . . . ?
C25A C23A C22A C21A 178(2) . . . . ?
C25A C23A C24A N3 177.3(18) . . . . ?
C22A C23A C24A N3 0(3) . . . . ?
C24A N3 C20 C19 179.9(9) . . . . ?
C24A N3 C20 C21A -8(2) . . . . ?
C24A C23A C22A O3A -140.0(17) . . . . ?
C24A C23A C22A C21A -5(3) . . . . ?
C2 C1 N1 Mn1 -179.4(6) . . . . ?
C2 C1 N1 C5 1.9(10) . . . . ?
C2 C3 C4 C5 1.5(14) . . . . ?
C2 C3 C4 C7 -178.9(10) . . . . ?
C2 C3 O1A C8A -92.3(14) . . . . ?
C4 C3 O1A C8A 116.9(10) . . . . ?
O1A C3 C4 C5 156.4(8) . . . . ?
O1A C3 C4 C7 -24.0(12) . . . . ?
C8B O1B C3 C2 97.8(11) . . . . ?
C8B O1B C3 C4 -96.3(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 155 electrons were 
found in a volume of 520Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H3N], 2[CH4O], 2[C4H10O] per Asymmetric Unit 
which account for 164 electrons 
per unit cell.
;
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 0.000 0.000 0.500 520.2 155.0 '2 MeCN,2 MeOH,2 C4H10O'

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