# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_I06AAB20_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2283622'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H24 Mn N6 S2), C H4 O'
_chemical_formula_sum            'C57 H52 Mn2 N12 O S4'
_chemical_formula_weight         1159.22

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.5398(4)
_cell_length_b                   10.3318(6)
_cell_length_c                   15.7479(9)
_cell_angle_alpha                86.416(2)
_cell_angle_beta                 82.774(2)
_cell_angle_gamma                75.071(2)
_cell_volume                     1331.24(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.55

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfous
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74622
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16202
_reflns_number_gt                13310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+1.5715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         16202
_refine_ls_number_parameters     687
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1_1 Mn 0.37342(8) 0.51863(7) 0.72995(5) 0.02324(19) Uani 1 1 d . . . . .
S1_1 S 0.6325(3) 0.14160(17) 0.91641(13) 0.0389(4) Uani 1 1 d . . . . .
S2_1 S 0.1949(2) 0.82018(18) 0.48556(12) 0.0353(4) Uani 1 1 d . . . . .
N4_1 N 0.6232(7) 0.5672(6) 0.7070(4) 0.0280(11) Uani 1 1 d . . . . .
N5_1 N 0.1236(6) 0.5305(5) 0.7912(3) 0.0233(9) Uani 1 1 d . . . . .
N6_1 N 0.4943(8) 0.3434(6) 0.8022(4) 0.0320(12) Uani 1 1 d . . . . .
N7_1 N 0.3240(7) 0.6492(6) 0.6182(4) 0.0293(12) Uani 1 1 d . . . . .
N12_1 N 0.3179(7) 0.3584(5) 0.6519(4) 0.0252(11) Uani 1 1 d . . . . .
C1_1 C 0.5341(9) 0.7965(7) 0.7573(5) 0.0315(14) Uani 1 1 d . . . . .
C2_1 C 0.5601(10) 0.9253(8) 0.7537(5) 0.0371(16) Uani 1 1 d . . . . .
H2_1 H 0.485505 0.993183 0.786817 0.045 Uiso 1 1 calc R U . . .
C3_1 C 0.6928(11) 0.9572(8) 0.7026(5) 0.0413(18) Uani 1 1 d . . . . .
H3_1 H 0.706043 1.045880 0.700473 0.050 Uiso 1 1 calc R U . . .
C4_1 C 0.7858(9) 0.7273(8) 0.6577(4) 0.0320(15) Uani 1 1 d . . . . .
C5_1 C 0.8737(9) 0.4976(8) 0.6137(5) 0.0344(15) Uani 1 1 d . . . . .
H5_1 H 0.949724 0.427936 0.582650 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.7350(9) 0.4740(8) 0.6623(5) 0.0335(15) Uani 1 1 d . . . . .
H6_1 H 0.719366 0.386070 0.663704 0.040 Uiso 1 1 calc R U . . .
C7_1 C 0.3936(8) 0.7821(6) 0.8163(4) 0.0301(13) Uani 1 1 d . . . . .
H7_1 H 0.348338 0.852276 0.855251 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.0483(7) 0.6560(5) 0.8367(4) 0.0273(10) Uani 1 1 d . . . . .
H9_1 H 0.020995 0.728525 0.791862 0.033 Uiso 1 1 calc R U . . .
C10_1 C -0.1094(7) 0.6593(6) 0.8953(4) 0.0306(11) Uani 1 1 d . . . . .
H10A_1 H -0.192390 0.643739 0.861293 0.037 Uiso 1 1 calc R U . . .
H10B_1 H -0.088755 0.586534 0.939584 0.037 Uiso 1 1 calc R U . . .
C11_1 C -0.1746(8) 0.7938(6) 0.9386(4) 0.0381(13) Uani 1 1 d . . . . .
H11A_1 H -0.276407 0.793574 0.976335 0.046 Uiso 1 1 calc R U . . .
H11B_1 H -0.199788 0.866614 0.894669 0.046 Uiso 1 1 calc R U . . .
C12_1 C -0.0472(9) 0.8182(7) 0.9913(4) 0.0396(15) Uani 1 1 d . . . . .
H12A_1 H -0.026241 0.747428 1.036819 0.048 Uiso 1 1 calc R U . . .
H12B_1 H -0.089743 0.905600 1.019150 0.048 Uiso 1 1 calc R U . . .
C13_1 C 0.1140(10) 0.8180(7) 0.9344(5) 0.0366(15) Uani 1 1 d . . . . .
H13A_1 H 0.095776 0.895899 0.893663 0.044 Uiso 1 1 calc R U . . .
H13B_1 H 0.196680 0.827190 0.970848 0.044 Uiso 1 1 calc R U . . .
C14_1 C 0.1787(7) 0.6890(6) 0.8844(4) 0.0280(10) Uani 1 1 d . . . . .
H14_1 H 0.210482 0.614252 0.927285 0.034 Uiso 1 1 calc R U . . .
C15_1 C 0.5528(7) 0.2566(6) 0.8484(4) 0.0231(12) Uani 1 1 d . . . . .
C16_1 C 0.2714(7) 0.7209(6) 0.5625(4) 0.0217(11) Uani 1 1 d . . . . .
C17_1 C 0.0510(8) 0.4352(6) 0.7999(4) 0.0270(12) Uani 1 1 d . . . . .
H17_1 H -0.047100 0.449563 0.837875 0.032 Uiso 1 1 calc R U . . .
C18_1 C 0.1045(7) 0.3051(6) 0.7569(4) 0.0249(12) Uani 1 1 d . . . . .
C19_1 C 0.0141(9) 0.2140(7) 0.7867(5) 0.0298(13) Uani 1 1 d . . . . .
H19_1 H -0.066854 0.237490 0.834195 0.036 Uiso 1 1 calc R U . . .
C20_1 C 0.1501(9) 0.0565(7) 0.6797(5) 0.0324(14) Uani 1 1 d . . . . .
H20_1 H 0.166471 -0.027609 0.654200 0.039 Uiso 1 1 calc R U . . .
C21_1 C 0.2416(8) 0.1477(7) 0.6455(4) 0.0271(12) Uani 1 1 d . . . . .
C22_1 C 0.4162(8) 0.3266(7) 0.5813(4) 0.0279(12) Uani 1 1 d . . . . .
H22_1 H 0.477286 0.388091 0.558304 0.033 Uiso 1 1 calc R U . . .
Mn1_2 Mn 0.70430(8) 0.47767(7) 0.27945(5) 0.0235(2) Uani 1 1 d . . . . .
S1_2 S 0.8764(2) 0.17760(16) 0.52666(11) 0.0317(4) Uani 1 1 d . . . . .
N4_2 N 0.7527(7) 0.3580(6) 0.3974(4) 0.0296(11) Uani 1 1 d . . . . .
C1_2 C 0.4343(10) 0.2988(8) 0.3029(5) 0.0368(17) Uani 1 1 d . . . . .
C2_2 C 0.2925(11) 0.2704(10) 0.3457(6) 0.045(2) Uani 1 1 d . . . . .
C3_2 C 0.2677(13) 0.1394(12) 0.3508(7) 0.059(3) Uani 1 1 d . . . . .
H3_2 H 0.172916 0.121773 0.382732 0.071 Uiso 1 1 calc R U . . .
C4_2 C 0.3825(13) 0.0389(11) 0.3092(8) 0.059(3) Uani 1 1 d . . . . .
H4_2 H 0.368925 -0.049819 0.312615 0.070 Uiso 1 1 calc R U . . .
C5_2 C 0.5178(12) 0.0668(9) 0.2623(7) 0.051(2) Uani 1 1 d . . . . .
H5_2 H 0.591532 -0.003122 0.230353 0.062 Uiso 1 1 calc R U . . .
C6_2 C 0.5525(10) 0.1905(8) 0.2590(5) 0.0370(17) Uani 1 1 d . . . . .
C8_2 C 0.3457(9) 0.5203(9) 0.3402(5) 0.0347(15) Uani 1 1 d . . . . .
H8_2 H 0.363249 0.607689 0.337583 0.042 Uiso 1 1 calc R U . . .
C9_2 C 0.7078(9) 0.1955(7) 0.2105(5) 0.0367(15) Uani 1 1 d . . . . .
H9_2 H 0.760951 0.120047 0.176924 0.044 Uiso 1 1 calc R U . . .
C11_2 C 0.9496(7) 0.2647(6) 0.1622(4) 0.0303(11) Uani 1 1 d . . . . .
H11_2 H 1.027585 0.232766 0.205910 0.036 Uiso 1 1 calc R U . . .
C12_2 C 1.1597(12) 0.1527(8) 0.0447(6) 0.056(2) Uani 1 1 d . . . . .
H12A_2 H 1.243107 0.118951 0.084563 0.067 Uiso 1 1 calc R U . . .
H12B_2 H 1.180386 0.088223 -0.001830 0.067 Uiso 1 1 calc R U . . .
C13_2 C 1.1757(11) 0.2864(8) 0.0072(5) 0.0545(19) Uani 1 1 d . . . . .
H13A_2 H 1.097262 0.318308 -0.035408 0.065 Uiso 1 1 calc R U . . .
H13B_2 H 1.287193 0.277786 -0.022274 0.065 Uiso 1 1 calc R U . . .
C14_2 C 1.1420(8) 0.3872(7) 0.0783(5) 0.0402(14) Uani 1 1 d . . . . .
H14A_2 H 1.224203 0.357173 0.119172 0.048 Uiso 1 1 calc R U . . .
H14B_2 H 1.151986 0.475421 0.053191 0.048 Uiso 1 1 calc R U . . .
C15_2 C 0.9717(7) 0.4016(6) 0.1258(4) 0.0307(11) Uani 1 1 d . . . . .
H15_2 H 0.891868 0.433973 0.082991 0.037 Uiso 1 1 calc R U . . .
C17_2 C 1.0011(8) 0.5901(6) 0.1964(4) 0.0289(13) Uani 1 1 d . . . . .
H17_2 H 1.093641 0.582919 0.154951 0.035 Uiso 1 1 calc R U . . .
C18_2 C 0.8440(8) 0.7327(6) 0.3252(4) 0.0243(12) Uani 1 1 d . . . . .
C19_2 C 0.8292(8) 0.8522(6) 0.3702(5) 0.0277(13) Uani 1 1 d . . . . .
C20_2 C 0.9296(9) 0.9409(7) 0.3398(5) 0.0311(14) Uani 1 1 d . . . . .
H20_2 H 0.918810 1.020278 0.369781 0.037 Uiso 1 1 calc R U . . .
C21_2 C 1.0364(9) 0.9151(7) 0.2713(5) 0.0327(15) Uani 1 1 d . . . . .
H21_2 H 1.100116 0.976358 0.251780 0.039 Uiso 1 1 calc R U . . .
C22_2 C 1.0570(9) 0.7940(8) 0.2259(5) 0.0321(14) Uani 1 1 d . . . . .
H22_2 H 1.136893 0.775413 0.177579 0.039 Uiso 1 1 calc R U . . .
C23_2 C 0.8010(7) 0.2825(6) 0.4513(4) 0.0207(11) Uani 1 1 d . . . . .
C25_2 C 0.6502(9) 0.6729(7) 0.4250(4) 0.0298(13) Uani 1 1 d . . . . .
H25_2 H 0.586530 0.611526 0.444506 0.036 Uiso 1 1 calc R U . . .
C26_2 C 0.6304(8) 0.7868(7) 0.4731(5) 0.0316(14) Uani 1 1 d . . . . .
H26_2 H 0.556128 0.801391 0.523853 0.038 Uiso 1 1 calc R U . . .
C27_2 C 0.7192(8) 0.8756(7) 0.4456(5) 0.0305(13) Uani 1 1 d . . . . .
H27_2 H 0.707396 0.953647 0.477115 0.037 Uiso 1 1 calc R U . . .
S1_3 S 0.4264(3) 0.8536(3) 0.09713(18) 0.0620(7) Uani 1 1 d . . . . .
N1_3 N 0.5708(9) 0.6430(8) 0.2012(6) 0.058(2) Uani 1 1 d . . . . .
C1_3 C 0.5164(6) 0.7426(5) 0.1620(3) 0.0123(9) Uani 1 1 d . . . . .
C3_4 C 0.2239(8) 0.2708(6) 0.6847(4) 0.0241(12) Uani 1 1 d . . . . .
C4_4 C 0.4376(8) 0.2083(7) 0.5374(5) 0.0310(14) Uani 1 1 d . . . . .
H4_4 H 0.510108 0.191295 0.486057 0.037 Uiso 1 1 calc R U . . .
C5_4 C 0.3509(9) 0.1169(7) 0.5703(5) 0.0318(14) Uani 1 1 d . . . . .
H5_4 H 0.364719 0.034821 0.542802 0.038 Uiso 1 1 calc R U . . .
C6_4 C 0.0358(9) 0.0912(7) 0.7510(5) 0.0306(13) Uani 1 1 d . . . . .
H6_4 H -0.026515 0.031013 0.774844 0.037 Uiso 1 1 calc R U . . .
C7_4 C 0.8976(9) 0.6249(8) 0.6120(5) 0.0366(16) Uani 1 1 d . . . . .
H7_4 H 0.991301 0.643155 0.579246 0.044 Uiso 1 1 calc R U . . .
C8_4 C 0.8010(10) 0.8613(8) 0.6569(5) 0.0382(17) Uani 1 1 d . . . . .
H8_4 H 0.890809 0.883762 0.622758 0.046 Uiso 1 1 calc R U . . .
N1_4 N 0.3238(7) 0.6849(5) 0.8217(3) 0.0280(10) Uani 1 1 d . . . . .
C11_4 C 0.1729(11) 0.3784(11) 0.3888(6) 0.051(2) Uani 1 1 d . . . . .
H11_4 H 0.076160 0.362263 0.419293 0.061 Uiso 1 1 calc R U . . .
C9_4 C 0.6462(9) 0.6954(7) 0.7070(5) 0.0292(13) Uani 1 1 d . . . . .
N2_4 N 0.7534(7) 0.6449(5) 0.3531(4) 0.0263(11) Uani 1 1 d . . . . .
N3_4 N 0.9260(6) 0.4973(5) 0.1966(3) 0.0255(10) Uani 1 1 d . . . . .
N4_4 N 0.7815(7) 0.2898(6) 0.2076(4) 0.0305(11) Uani 1 1 d . . . . .
N5_4 N 0.4606(7) 0.4241(6) 0.3012(4) 0.0314(13) Uani 1 1 d . . . . .
C10_4 C 0.1984(9) 0.5022(10) 0.3858(5) 0.0436(19) Uani 1 1 d . . . . .
H10_4 H 0.120402 0.574659 0.413322 0.052 Uiso 1 1 calc R U . . .
C12_4 C 0.9918(10) 0.1611(7) 0.0922(5) 0.0399(16) Uani 1 1 d . . . . .
H12A_4 H 0.988088 0.072112 0.118425 0.048 Uiso 1 1 calc R U . . .
H12B_4 H 0.909417 0.185513 0.051161 0.048 Uiso 1 1 calc R U . . .
O1_4 O 0.7338(6) 0.4059(5) 0.9671(4) 0.0479(12) Uani 1 1 d . . . . .
H1WO_4 H 0.718922 0.330085 0.960392 0.057 Uiso 1 1 calc R U . . .
C13_4 C 0.9635(9) 0.7040(7) 0.2508(4) 0.0271(13) Uani 1 1 d . . . . .
C1_4 C 0.5822(10) 0.4975(9) 0.9896(7) 0.059(2) Uani 1 1 d . . . . .
H1A_4 H 0.600492 0.580332 1.008701 0.089 Uiso 1 1 calc R U . . .
H1B_4 H 0.519776 0.458101 1.036021 0.089 Uiso 1 1 calc R U . . .
H1C_4 H 0.520942 0.517653 0.939724 0.089 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1_1 N7_1 2.166(5) . ?
Mn1_1 N6_1 2.171(6) . ?
Mn1_1 N5_1 2.204(5) . ?
Mn1_1 N1_4 2.235(6) . ?
Mn1_1 N4_1 2.295(6) . ?
Mn1_1 N12_1 2.298(6) . ?
S1_1 C15_1 1.622(6) . ?
S2_1 C16_1 1.626(6) . ?
N4_1 C6_1 1.333(10) . ?
N4_1 C9_4 1.388(9) . ?
N5_1 C17_1 1.284(8) . ?
N5_1 C9_1 1.476(7) . ?
N6_1 C15_1 1.167(8) . ?
N7_1 C16_1 1.169(8) . ?
N12_1 C22_1 1.310(9) . ?
N12_1 C3_4 1.394(8) . ?
C1_1 C2_1 1.401(10) . ?
C1_1 C9_4 1.426(11) . ?
C1_1 C7_1 1.456(11) . ?
C2_1 C3_1 1.403(12) . ?
C3_1 C8_4 1.343(12) . ?
C4_1 C7_4 1.397(12) . ?
C4_1 C8_4 1.423(10) . ?
C4_1 C9_4 1.439(10) . ?
C5_1 C7_4 1.380(11) . ?
C5_1 C6_1 1.395(10) . ?
C7_1 N1_4 1.287(8) . ?
C9_1 C10_1 1.528(8) . ?
C9_1 C14_1 1.535(8) . ?
C10_1 C11_1 1.526(8) . ?
C11_1 C12_1 1.526(10) . ?
C12_1 C13_1 1.545(11) . ?
C13_1 C14_1 1.531(9) . ?
C14_1 N1_4 1.478(8) . ?
C17_1 C18_1 1.481(9) . ?
C18_1 C19_1 1.390(9) . ?
C18_1 C3_4 1.425(9) . ?
C19_1 C6_4 1.379(10) . ?
C20_1 C6_4 1.392(11) . ?
C20_1 C21_1 1.413(10) . ?
C21_1 C5_4 1.411(10) . ?
C21_1 C3_4 1.413(9) . ?
C22_1 C4_4 1.402(10) . ?
Mn1_2 N4_2 2.189(6) . ?
Mn1_2 N1_3 2.196(7) . ?
Mn1_2 N3_4 2.207(5) . ?
Mn1_2 N4_4 2.216(6) . ?
Mn1_2 N5_4 2.268(6) . ?
Mn1_2 N2_4 2.292(6) . ?
S1_2 C23_2 1.633(6) . ?
N4_2 C23_2 1.158(8) . ?
C1_2 N5_4 1.368(10) . ?
C1_2 C2_2 1.400(11) . ?
C1_2 C6_2 1.446(13) . ?
C2_2 C3_2 1.419(14) . ?
C2_2 C11_4 1.443(15) . ?
C3_2 C4_2 1.367(17) . ?
C4_2 C5_2 1.376(14) . ?
C5_2 C6_2 1.381(11) . ?
C6_2 C9_2 1.456(12) . ?
C8_2 N5_4 1.323(11) . ?
C8_2 C10_4 1.418(11) . ?
C9_2 N4_4 1.284(9) . ?
C11_2 N4_4 1.488(8) . ?
C11_2 C12_4 1.529(9) . ?
C11_2 C15_2 1.542(8) . ?
C12_2 C13_2 1.500(12) . ?
C12_2 C12_4 1.516(13) . ?
C13_2 C14_2 1.526(10) . ?
C14_2 C15_2 1.525(8) . ?
C15_2 N3_4 1.484(8) . ?
C17_2 N3_4 1.283(8) . ?
C17_2 C13_4 1.443(10) . ?
C18_2 N2_4 1.356(8) . ?
C18_2 C19_2 1.433(10) . ?
C18_2 C13_4 1.446(9) . ?
C19_2 C27_2 1.410(10) . ?
C19_2 C20_2 1.432(10) . ?
C20_2 C21_2 1.315(11) . ?
C21_2 C22_2 1.440(11) . ?
C22_2 C13_4 1.383(9) . ?
C25_2 N2_4 1.342(9) . ?
C25_2 C26_2 1.402(11) . ?
C26_2 C27_2 1.352(11) . ?
S1_3 C1_3 1.596(5) . ?
N1_3 C1_3 1.184(8) . ?
C4_4 C5_4 1.382(11) . ?
C11_4 C10_4 1.349(14) . ?
O1_4 C1_4 1.412(9) . ?

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
N7_1 Mn1_1 N6_1 156.7(2) . . ?
N7_1 Mn1_1 N5_1 100.8(2) . . ?
N6_1 Mn1_1 N5_1 97.0(2) . . ?
N7_1 Mn1_1 N1_4 95.1(2) . . ?
N6_1 Mn1_1 N1_4 103.9(2) . . ?
N5_1 Mn1_1 N1_4 75.59(19) . . ?
N7_1 Mn1_1 N4_1 83.5(2) . . ?
N6_1 Mn1_1 N4_1 85.9(2) . . ?
N5_1 Mn1_1 N4_1 157.2(2) . . ?
N1_4 Mn1_1 N4_1 81.7(2) . . ?
N7_1 Mn1_1 N12_1 85.5(2) . . ?
N6_1 Mn1_1 N12_1 82.1(2) . . ?
N5_1 Mn1_1 N12_1 82.28(19) . . ?
N1_4 Mn1_1 N12_1 157.6(2) . . ?
N4_1 Mn1_1 N12_1 120.5(2) . . ?
C6_1 N4_1 C9_4 118.6(6) . . ?
C6_1 N4_1 Mn1_1 112.5(4) . . ?
C9_4 N4_1 Mn1_1 124.4(5) . . ?
C17_1 N5_1 C9_1 119.2(5) . . ?
C17_1 N5_1 Mn1_1 126.5(4) . . ?
C9_1 N5_1 Mn1_1 113.6(3) . . ?
C15_1 N6_1 Mn1_1 173.1(5) . . ?
C16_1 N7_1 Mn1_1 169.1(5) . . ?
C22_1 N12_1 C3_4 118.0(6) . . ?
C22_1 N12_1 Mn1_1 115.0(4) . . ?
C3_4 N12_1 Mn1_1 124.4(4) . . ?
C2_1 C1_1 C9_4 118.6(7) . . ?
C2_1 C1_1 C7_1 113.9(7) . . ?
C9_4 C1_1 C7_1 127.5(6) . . ?
C1_1 C2_1 C3_1 122.1(8) . . ?
C8_4 C3_1 C2_1 119.5(7) . . ?
C7_4 C4_1 C8_4 123.6(7) . . ?
C7_4 C4_1 C9_4 117.9(7) . . ?
C8_4 C4_1 C9_4 118.5(8) . . ?
C7_4 C5_1 C6_1 118.3(8) . . ?
N4_1 C6_1 C5_1 124.0(7) . . ?
N1_4 C7_1 C1_1 127.2(7) . . ?
N5_1 C9_1 C10_1 116.2(5) . . ?
N5_1 C9_1 C14_1 107.9(4) . . ?
C10_1 C9_1 C14_1 112.1(5) . . ?
C11_1 C10_1 C9_1 111.1(5) . . ?
C10_1 C11_1 C12_1 109.6(5) . . ?
C11_1 C12_1 C13_1 111.1(6) . . ?
C14_1 C13_1 C12_1 111.7(6) . . ?
N1_4 C14_1 C13_1 115.7(5) . . ?
N1_4 C14_1 C9_1 107.4(4) . . ?
C13_1 C14_1 C9_1 112.6(5) . . ?
N6_1 C15_1 S1_1 177.1(6) . . ?
N7_1 C16_1 S2_1 178.9(6) . . ?
N5_1 C17_1 C18_1 126.7(6) . . ?
C19_1 C18_1 C3_4 118.2(6) . . ?
C19_1 C18_1 C17_1 114.2(6) . . ?
C3_4 C18_1 C17_1 127.2(6) . . ?
C6_4 C19_1 C18_1 123.5(7) . . ?
C6_4 C20_1 C21_1 119.3(7) . . ?
C5_4 C21_1 C20_1 119.8(6) . . ?
C5_4 C21_1 C3_4 119.1(6) . . ?
C20_1 C21_1 C3_4 121.1(7) . . ?
N12_1 C22_1 C4_4 124.7(6) . . ?
N4_2 Mn1_2 N1_3 155.2(3) . . ?
N4_2 Mn1_2 N3_4 114.1(2) . . ?
N1_3 Mn1_2 N3_4 86.4(3) . . ?
N4_2 Mn1_2 N4_4 88.7(2) . . ?
N1_3 Mn1_2 N4_4 110.8(3) . . ?
N3_4 Mn1_2 N4_4 76.0(2) . . ?
N4_2 Mn1_2 N5_4 84.2(2) . . ?
N1_3 Mn1_2 N5_4 83.0(2) . . ?
N3_4 Mn1_2 N5_4 151.6(2) . . ?
N4_4 Mn1_2 N5_4 83.3(2) . . ?
N4_2 Mn1_2 N2_4 84.2(2) . . ?
N1_3 Mn1_2 N2_4 84.5(3) . . ?
N3_4 Mn1_2 N2_4 83.46(19) . . ?
N4_4 Mn1_2 N2_4 153.2(2) . . ?
N5_4 Mn1_2 N2_4 121.4(2) . . ?
C23_2 N4_2 Mn1_2 168.4(6) . . ?
N5_4 C1_2 C2_2 121.9(9) . . ?
N5_4 C1_2 C6_2 120.6(7) . . ?
C2_2 C1_2 C6_2 117.4(7) . . ?
C1_2 C2_2 C3_2 122.2(10) . . ?
C1_2 C2_2 C11_4 117.7(8) . . ?
C3_2 C2_2 C11_4 120.0(9) . . ?
C4_2 C3_2 C2_2 118.9(9) . . ?
C3_2 C4_2 C5_2 119.7(9) . . ?
C4_2 C5_2 C6_2 123.8(11) . . ?
C5_2 C6_2 C1_2 117.8(8) . . ?
C5_2 C6_2 C9_2 114.8(8) . . ?
C1_2 C6_2 C9_2 127.4(7) . . ?
N5_4 C8_2 C10_4 124.6(8) . . ?
N4_4 C9_2 C6_2 127.8(8) . . ?
N4_4 C11_2 C12_4 116.0(6) . . ?
N4_4 C11_2 C15_2 106.5(5) . . ?
C12_4 C11_2 C15_2 111.0(5) . . ?
C13_2 C12_2 C12_4 111.8(7) . . ?
C12_2 C13_2 C14_2 109.7(7) . . ?
C15_2 C14_2 C13_2 111.0(6) . . ?
N3_4 C15_2 C14_2 115.6(5) . . ?
N3_4 C15_2 C11_2 108.0(4) . . ?
C14_2 C15_2 C11_2 110.8(5) . . ?
N3_4 C17_2 C13_4 128.6(6) . . ?
N2_4 C18_2 C19_2 121.3(6) . . ?
N2_4 C18_2 C13_4 120.2(6) . . ?
C19_2 C18_2 C13_4 118.4(6) . . ?
C27_2 C19_2 C20_2 122.2(7) . . ?
C27_2 C19_2 C18_2 118.1(6) . . ?
C20_2 C19_2 C18_2 119.6(7) . . ?
C21_2 C20_2 C19_2 121.6(7) . . ?
C20_2 C21_2 C22_2 120.1(6) . . ?
C13_4 C22_2 C21_2 121.8(7) . . ?
N4_2 C23_2 S1_2 177.6(6) . . ?
N2_4 C25_2 C26_2 124.1(6) . . ?
C27_2 C26_2 C25_2 118.6(7) . . ?
C26_2 C27_2 C19_2 120.0(7) . . ?
C1_3 N1_3 Mn1_2 169.5(6) . . ?
N1_3 C1_3 S1_3 166.4(6) . . ?
N12_1 C3_4 C21_1 120.7(6) . . ?
N12_1 C3_4 C18_1 120.7(6) . . ?
C21_1 C3_4 C18_1 118.6(6) . . ?
C5_4 C4_4 C22_1 118.5(7) . . ?
C4_4 C5_4 C21_1 118.9(7) . . ?
C19_1 C6_4 C20_1 119.3(6) . . ?
C5_1 C7_4 C4_1 120.8(7) . . ?
C3_1 C8_4 C4_1 122.3(7) . . ?
C7_1 N1_4 C14_1 119.7(6) . . ?
C7_1 N1_4 Mn1_1 126.2(5) . . ?
C14_1 N1_4 Mn1_1 113.3(4) . . ?
C10_4 C11_4 C2_2 120.1(8) . . ?
N4_1 C9_4 C1_1 120.6(6) . . ?
N4_1 C9_4 C4_1 120.4(7) . . ?
C1_1 C9_4 C4_1 119.0(6) . . ?
C25_2 N2_4 C18_2 117.9(6) . . ?
C25_2 N2_4 Mn1_2 112.1(4) . . ?
C18_2 N2_4 Mn1_2 128.4(5) . . ?
C17_2 N3_4 C15_2 118.8(5) . . ?
C17_2 N3_4 Mn1_2 127.6(4) . . ?
C15_2 N3_4 Mn1_2 112.8(4) . . ?
C9_2 N4_4 C11_2 117.9(6) . . ?
C9_2 N4_4 Mn1_2 127.5(6) . . ?
C11_2 N4_4 Mn1_2 114.0(4) . . ?
C8_2 N5_4 C1_2 118.0(7) . . ?
C8_2 N5_4 Mn1_2 111.6(5) . . ?
C1_2 N5_4 Mn1_2 127.2(5) . . ?
C11_4 C10_4 C8_2 117.6(9) . . ?
C12_2 C12_4 C11_2 111.6(7) . . ?
C22_2 C13_4 C17_2 113.3(6) . . ?
C22_2 C13_4 C18_2 118.4(7) . . ?
C17_2 C13_4 C18_2 128.2(6) . . ?

_refine_diff_density_max         1.662
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.100


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol /diethyleter'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_i06aab66b_0m_aa
_database_code_depnum_ccdc_archive 'CCDC 2283624'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C26 H24 I2 Mn N4), C H4 O'
_chemical_formula_sum            'C105 H100 I8 Mn4 N16 O'
_chemical_formula_weight         2836.96

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   18.5020(11)
_cell_length_b                   9.0264(5)
_cell_length_c                   30.8068(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.298(2)
_cell_angle_gamma                90
_cell_volume                     5136.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      29.69

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_F_000             2748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.941
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15581
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15581
_reflns_number_gt                11935
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0085P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         15581
_refine_ls_number_parameters     617
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.52809(5) 0.68481(13) 0.13437(4) 0.0208(3) Uani 1 1 d . . . . .
I1A I 0.62431(2) 0.73706(6) 0.21254(2) 0.02363(12) Uani 1 1 d . . . . .
I2A I 0.40300(2) 0.59308(6) 0.07779(2) 0.02975(14) Uani 1 1 d . . . . .
N1A N 0.5428(3) 0.4389(8) 0.1513(2) 0.0259(16) Uani 1 1 d . . . . .
N2A N 0.6262(3) 0.6520(7) 0.09757(18) 0.0235(14) Uani 1 1 d . . . . .
N3A N 0.5301(3) 0.8829(7) 0.09220(19) 0.0193(14) Uani 1 1 d . . . . .
N4A N 0.4460(3) 0.8149(8) 0.1708(2) 0.0233(14) Uani 1 1 d . . . . .
C1A C 0.4913(4) 0.3898(10) 0.1738(2) 0.028(2) Uani 1 1 d . . . . .
H1A H 0.448430 0.447147 0.174891 0.033 Uiso 1 1 calc R U . . .
C2A C 0.4957(4) 0.2532(10) 0.1973(2) 0.0266(18) Uani 1 1 d . . . . .
H2A H 0.457792 0.225429 0.215249 0.032 Uiso 1 1 calc R U . . .
C3A C 0.5541(4) 0.1629(10) 0.1941(3) 0.0257(19) Uani 1 1 d . . . . .
H3A H 0.557323 0.070565 0.208877 0.031 Uiso 1 1 calc R U . . .
C4A C 0.6103(4) 0.2115(10) 0.1678(2) 0.0230(18) Uani 1 1 d . . . . .
C5A C 0.6030(4) 0.3562(9) 0.1464(2) 0.0187(17) Uani 1 1 d . . . . .
C6A C 0.6711(4) 0.1264(11) 0.1636(3) 0.037(2) Uani 1 1 d . . . . .
H6A H 0.675137 0.034254 0.178493 0.044 Uiso 1 1 calc R U . . .
C7A C 0.7268(4) 0.1711(11) 0.1384(3) 0.035(2) Uani 1 1 d . . . . .
H7A H 0.768634 0.111471 0.135971 0.042 Uiso 1 1 calc R U . . .
C8A C 0.7194(4) 0.3056(10) 0.1169(3) 0.0288(19) Uani 1 1 d . . . . .
H8A H 0.757242 0.335974 0.099300 0.035 Uiso 1 1 calc R U . . .
C9A C 0.6604(4) 0.3978(10) 0.1196(2) 0.0241(17) Uani 1 1 d . . . . .
C10A C 0.6657(4) 0.5376(9) 0.0963(2) 0.0255(17) Uani 1 1 d . . . . .
H10A H 0.704436 0.543797 0.077476 0.031 Uiso 1 1 calc R U . . .
C11A C 0.6487(3) 0.7900(7) 0.0748(2) 0.0229(15) Uani 1 1 d . . . . .
H11A H 0.671563 0.857537 0.097358 0.027 Uiso 1 1 calc R U . . .
C12A C 0.7027(4) 0.7678(10) 0.0403(3) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.748201 0.726961 0.053994 0.047 Uiso 1 1 calc R U . . .
H12B H 0.683185 0.694777 0.018697 0.047 Uiso 1 1 calc R U . . .
C13A C 0.7188(4) 0.9081(9) 0.0178(2) 0.0317(17) Uani 1 1 d . . . . .
H13A H 0.751368 0.886368 -0.005765 0.038 Uiso 1 1 calc R U . . .
H13B H 0.744962 0.975008 0.038743 0.038 Uiso 1 1 calc R U . . .
C14A C 0.6517(4) 0.9891(10) -0.0018(3) 0.041(2) Uani 1 1 d . . . . .
H14A H 0.666169 1.086008 -0.013567 0.049 Uiso 1 1 calc R U . . .
H14B H 0.629072 0.929945 -0.025942 0.049 Uiso 1 1 calc R U . . .
C15A C 0.5982(4) 1.0126(9) 0.0324(2) 0.0302(19) Uani 1 1 d . . . . .
H15A H 0.553564 1.056731 0.018545 0.036 Uiso 1 1 calc R U . . .
H15B H 0.618623 1.084331 0.054064 0.036 Uiso 1 1 calc R U . . .
C16A C 0.5776(4) 0.8655(8) 0.0566(2) 0.0261(16) Uani 1 1 d . . . . .
H16A H 0.553466 0.797292 0.034648 0.031 Uiso 1 1 calc R U . . .
C17A C 0.4851(4) 0.9941(10) 0.0904(3) 0.029(2) Uani 1 1 d . . . . .
H17A H 0.489921 1.062467 0.067270 0.035 Uiso 1 1 calc R U . . .
C18A C 0.4284(4) 1.0247(9) 0.1197(2) 0.0246(19) Uani 1 1 d . . . . .
C19A C 0.3922(4) 1.1571(9) 0.1106(3) 0.0258(18) Uani 1 1 d . . . . .
H19A H 0.406165 1.212771 0.086247 0.031 Uiso 1 1 calc R U . . .
C20A C 0.3402(4) 1.2106(11) 0.1331(3) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.319626 1.304272 0.125558 0.045 Uiso 1 1 calc R U . . .
C21A C 0.3138(4) 1.1293(10) 0.1690(3) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.273796 1.163389 0.184167 0.043 Uiso 1 1 calc R U . . .
C22A C 0.3503(4) 0.9957(9) 0.1807(3) 0.0271(19) Uani 1 1 d . . . . .
C23A C 0.4072(3) 0.9414(9) 0.1567(2) 0.0207(17) Uani 1 1 d . . . . .
C24A C 0.3299(4) 0.9189(11) 0.2178(2) 0.0301(19) Uani 1 1 d . . . . .
H24A H 0.290897 0.954792 0.233604 0.036 Uiso 1 1 calc R U . . .
C25A C 0.3651(4) 0.7947(10) 0.2312(3) 0.030(2) Uani 1 1 d . . . . .
H25A H 0.351759 0.738804 0.255640 0.036 Uiso 1 1 calc R U . . .
C26A C 0.4247(4) 0.7536(10) 0.2055(2) 0.0228(17) Uani 1 1 d . . . . .
H26A H 0.451901 0.669781 0.215558 0.027 Uiso 1 1 calc R U . . .
Mn1B Mn 0.48588(5) 0.47101(13) 0.36710(4) 0.0174(2) Uani 1 1 d . . . . .
I1B I 0.60895(2) 0.56282(5) 0.42252(2) 0.02336(12) Uani 1 1 d . . . . .
I2B I 0.38647(2) 0.41735(5) 0.29149(2) 0.02144(11) Uani 1 1 d . . . . .
N1B N 0.4686(3) 0.7128(7) 0.35124(18) 0.0155(13) Uani 1 1 d . . . . .
N2B N 0.3996(3) 0.5150(6) 0.41327(17) 0.0155(12) Uani 1 1 d . . . . .
N3B N 0.4717(3) 0.2553(8) 0.39929(19) 0.0226(14) Uani 1 1 d . . . . .
N4B N 0.5686(3) 0.3398(7) 0.33066(19) 0.0173(13) Uani 1 1 d . . . . .
C1B C 0.5198(3) 0.7686(9) 0.3261(2) 0.0185(17) Uani 1 1 d . . . . .
H1B H 0.562856 0.712298 0.324016 0.022 Uiso 1 1 calc R U . . .
C2B C 0.5149(3) 0.8981(9) 0.3037(2) 0.0194(16) Uani 1 1 d . . . . .
H2B H 0.552282 0.929183 0.285898 0.023 Uiso 1 1 calc R U . . .
C3B C 0.4536(4) 0.9828(9) 0.3078(2) 0.0222(17) Uani 1 1 d . . . . .
H3B H 0.449061 1.075947 0.293564 0.027 Uiso 1 1 calc R U . . .
C4B C 0.3987(3) 0.9325(10) 0.3327(2) 0.0205(17) Uani 1 1 d . . . . .
C5B C 0.4090(4) 0.7965(9) 0.3545(2) 0.0218(18) Uani 1 1 d . . . . .
C6B C 0.3348(4) 1.0183(10) 0.3351(3) 0.0259(19) Uani 1 1 d . . . . .
H6B H 0.330457 1.110169 0.320133 0.031 Uiso 1 1 calc R U . . .
C7B C 0.2799(4) 0.9693(9) 0.3588(2) 0.0211(17) Uani 1 1 d . . . . .
H7B H 0.234922 1.020069 0.358415 0.025 Uiso 1 1 calc R U . . .
C8B C 0.2925(4) 0.8379(10) 0.3843(2) 0.0237(18) Uani 1 1 d . . . . .
H8B H 0.257469 0.810900 0.404233 0.028 Uiso 1 1 calc R U . . .
C9B C 0.3529(3) 0.7481(10) 0.3814(2) 0.0211(16) Uani 1 1 d . . . . .
C10B C 0.3547(3) 0.6192(8) 0.4117(2) 0.0198(16) Uani 1 1 d . . . . .
H10B H 0.317919 0.615644 0.431968 0.024 Uiso 1 1 calc R U . . .
C11B C 0.3917(3) 0.3965(7) 0.44642(19) 0.0180(13) Uani 1 1 d . . . . .
H11B H 0.431879 0.407310 0.469329 0.022 Uiso 1 1 calc R U . . .
C12B C 0.3197(3) 0.3934(8) 0.4688(2) 0.0182(15) Uani 1 1 d . . . . .
H12C H 0.278865 0.389124 0.446580 0.022 Uiso 1 1 calc R U . . .
H12D H 0.314601 0.484925 0.486066 0.022 Uiso 1 1 calc R U . . .
C13B C 0.3173(4) 0.2565(9) 0.4989(2) 0.0277(16) Uani 1 1 d . . . . .
H13C H 0.356648 0.264136 0.522004 0.033 Uiso 1 1 calc R U . . .
H13D H 0.270632 0.255080 0.513110 0.033 Uiso 1 1 calc R U . . .
C14B C 0.3256(3) 0.1160(8) 0.4744(2) 0.0252(15) Uani 1 1 d . . . . .
H14C H 0.285253 0.105969 0.452089 0.030 Uiso 1 1 calc R U . . .
H14D H 0.323617 0.030852 0.494580 0.030 Uiso 1 1 calc R U . . .
C15B C 0.3970(4) 0.1150(9) 0.4528(2) 0.0239(17) Uani 1 1 d . . . . .
H15C H 0.401620 0.021398 0.436425 0.029 Uiso 1 1 calc R U . . .
H15D H 0.437332 0.119477 0.475342 0.029 Uiso 1 1 calc R U . . .
C16B C 0.4025(3) 0.2462(8) 0.42182(19) 0.0187(13) Uani 1 1 d . . . . .
H16B H 0.362136 0.236882 0.398945 0.022 Uiso 1 1 calc R U . . .
C17B C 0.5174(4) 0.1559(9) 0.4041(2) 0.0207(17) Uani 1 1 d . . . . .
H17B H 0.508747 0.084321 0.425842 0.025 Uiso 1 1 calc R U . . .
C18B C 0.5838(4) 0.1344(10) 0.3805(2) 0.0256(19) Uani 1 1 d . . . . .
C19B C 0.6226(4) 0.0071(9) 0.3948(2) 0.0269(19) Uani 1 1 d . . . . .
H19B H 0.610240 -0.043884 0.420258 0.032 Uiso 1 1 calc R U . . .
C20B C 0.6809(4) -0.0436(9) 0.3701(2) 0.0253(18) Uani 1 1 d . . . . .
H20B H 0.706973 -0.129479 0.379540 0.030 Uiso 1 1 calc R U . . .
C21B C 0.7000(4) 0.0256(9) 0.3342(3) 0.027(2) Uani 1 1 d . . . . .
H21B H 0.737962 -0.012682 0.318055 0.032 Uiso 1 1 calc R U . . .
C22B C 0.6626(3) 0.1586(9) 0.3202(2) 0.0217(17) Uani 1 1 d . . . . .
C23B C 0.6050(3) 0.2115(10) 0.3437(2) 0.0229(18) Uani 1 1 d . . . . .
C24B C 0.6824(3) 0.2371(10) 0.2830(2) 0.0241(17) Uani 1 1 d . . . . .
H24B H 0.721432 0.203540 0.266860 0.029 Uiso 1 1 calc R U . . .
C25B C 0.6454(4) 0.3597(10) 0.2707(3) 0.026(2) Uani 1 1 d . . . . .
H25B H 0.658591 0.413331 0.245805 0.031 Uiso 1 1 calc R U . . .
C26B C 0.5893(3) 0.4075(10) 0.2937(2) 0.0226(17) Uani 1 1 d . . . . .
H26B H 0.563044 0.492277 0.283490 0.027 Uiso 1 1 calc R U . . .
C1W C 0.4904(13) 0.7967(13) 0.5046(6) 0.038(2) Uani 0.5 1 d D . P A -1
H1WA H 0.461(5) 0.847(5) 0.518(2) 0.046 Uiso 0.5 1 d D U P B -1
H1WB H 0.521(2) 0.776(10) 0.5247(13) 0.046 Uiso 0.5 1 d D U P C -1
H1WC H 0.468(4) 0.718(6) 0.5014(11) 0.046 Uiso 0.5 1 d D U P D -1
O1W O 0.5181(6) 0.8641(10) 0.4660(3) 0.038(2) Uani 0.5 1 d D . P A -1
H1WO H 0.535983 0.798219 0.450652 0.046 Uiso 0.5 1 calc R U P A -1


_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
Mn1A N3A 2.212(7) . ?
Mn1A N2A 2.215(6) . ?
Mn1A N4A 2.268(7) . ?
Mn1A N1A 2.293(7) . ?
Mn1A I2A 2.9354(11) . ?
Mn1A I1A 2.9491(11) . ?
N1A C1A 1.290(10) . ?
N1A C5A 1.355(10) . ?
N2A C10A 1.267(9) . ?
N2A C11A 1.500(9) . ?
N3A C17A 1.303(10) . ?
N3A C16A 1.454(9) . ?
N4A C26A 1.285(10) . ?
N4A C23A 1.405(10) . ?
C1A C2A 1.429(12) . ?
C2A C3A 1.363(11) . ?
C3A C4A 1.423(11) . ?
C4A C6A 1.375(11) . ?
C4A C5A 1.465(11) . ?
C5A C9A 1.433(10) . ?
C6A C7A 1.384(12) . ?
C7A C8A 1.386(12) . ?
C8A C9A 1.380(11) . ?
C9A C10A 1.457(12) . ?
C11A C12A 1.514(10) . ?
C11A C16A 1.557(9) . ?
C12A C13A 1.482(11) . ?
C13A C14A 1.533(10) . ?
C14A C15A 1.500(11) . ?
C15A C16A 1.580(10) . ?
C17A C18A 1.451(11) . ?
C18A C19A 1.391(11) . ?
C18A C23A 1.437(11) . ?
C19A C20A 1.311(12) . ?
C20A C21A 1.436(12) . ?
C21A C22A 1.418(11) . ?
C22A C24A 1.407(12) . ?
C22A C23A 1.410(11) . ?
C24A C25A 1.350(12) . ?
C25A C26A 1.443(11) . ?
Mn1B N3B 2.208(7) . ?
Mn1B N2B 2.234(6) . ?
Mn1B N1B 2.255(6) . ?
Mn1B N4B 2.281(6) . ?
Mn1B I1B 2.8878(10) . ?
Mn1B I2B 2.9240(11) . ?
N1B C5B 1.346(9) . ?
N1B C1B 1.354(9) . ?
N2B C10B 1.255(9) . ?
N2B C11B 1.492(8) . ?
N3B C17B 1.236(9) . ?
N3B C16B 1.494(8) . ?
N4B C26B 1.367(10) . ?
N4B C23B 1.387(10) . ?
C1B C2B 1.358(10) . ?
C2B C3B 1.380(10) . ?
C3B C4B 1.382(10) . ?
C4B C5B 1.407(11) . ?
C4B C6B 1.419(11) . ?
C5B C9B 1.432(10) . ?
C6B C7B 1.358(11) . ?
C7B C8B 1.434(11) . ?
C8B C9B 1.389(11) . ?
C9B C10B 1.491(11) . ?
C11B C12B 1.536(9) . ?
C11B C16B 1.572(9) . ?
C12B C13B 1.548(10) . ?
C13B C14B 1.488(10) . ?
C14B C15B 1.514(9) . ?
C15B C16B 1.528(10) . ?
C17B C18B 1.477(11) . ?
C18B C23B 1.405(11) . ?
C18B C19B 1.412(11) . ?
C19B C20B 1.430(11) . ?
C20B C21B 1.333(11) . ?
C21B C22B 1.440(11) . ?
C22B C23B 1.404(10) . ?
C22B C24B 1.415(11) . ?
C24B C25B 1.344(12) . ?
C25B C26B 1.361(11) . ?
C1W O1W 1.453(13) . ?

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
N3A Mn1A N2A 76.4(2) . . ?
N3A Mn1A N4A 84.7(2) . . ?
N2A Mn1A N4A 156.1(2) . . ?
N3A Mn1A N1A 155.5(2) . . ?
N2A Mn1A N1A 84.1(2) . . ?
N4A Mn1A N1A 117.6(2) . . ?
N3A Mn1A I2A 85.33(14) . . ?
N2A Mn1A I2A 107.45(14) . . ?
N4A Mn1A I2A 85.01(15) . . ?
N1A Mn1A I2A 86.62(14) . . ?
N3A Mn1A I1A 108.69(14) . . ?
N2A Mn1A I1A 88.00(14) . . ?
N4A Mn1A I1A 84.40(15) . . ?
N1A Mn1A I1A 84.91(14) . . ?
I2A Mn1A I1A 161.50(5) . . ?
C1A N1A C5A 120.5(8) . . ?
C1A N1A Mn1A 111.9(6) . . ?
C5A N1A Mn1A 126.6(5) . . ?
C10A N2A C11A 119.2(6) . . ?
C10A N2A Mn1A 128.0(5) . . ?
C11A N2A Mn1A 112.7(4) . . ?
C17A N3A C16A 117.6(7) . . ?
C17A N3A Mn1A 128.0(6) . . ?
C16A N3A Mn1A 112.8(5) . . ?
C26A N4A C23A 115.6(7) . . ?
C26A N4A Mn1A 115.8(6) . . ?
C23A N4A Mn1A 127.7(5) . . ?
N1A C1A C2A 123.2(7) . . ?
C3A C2A C1A 120.0(7) . . ?
C2A C3A C4A 117.8(8) . . ?
C6A C4A C3A 120.6(8) . . ?
C6A C4A C5A 120.8(7) . . ?
C3A C4A C5A 118.6(7) . . ?
N1A C5A C9A 124.1(8) . . ?
N1A C5A C4A 119.8(7) . . ?
C9A C5A C4A 116.1(7) . . ?
C4A C6A C7A 121.9(9) . . ?
C6A C7A C8A 117.9(8) . . ?
C9A C8A C7A 123.7(8) . . ?
C8A C9A C5A 119.5(8) . . ?
C8A C9A C10A 114.7(7) . . ?
C5A C9A C10A 125.7(7) . . ?
N2A C10A C9A 129.5(7) . . ?
N2A C11A C12A 115.5(6) . . ?
N2A C11A C16A 106.3(5) . . ?
C12A C11A C16A 112.5(6) . . ?
C13A C12A C11A 111.9(7) . . ?
C12A C13A C14A 114.4(6) . . ?
C15A C14A C13A 110.1(6) . . ?
C14A C15A C16A 113.4(7) . . ?
N3A C16A C11A 108.0(5) . . ?
N3A C16A C15A 116.0(6) . . ?
C11A C16A C15A 108.5(5) . . ?
N3A C17A C18A 127.1(8) . . ?
C19A C18A C23A 117.4(7) . . ?
C19A C18A C17A 113.2(8) . . ?
C23A C18A C17A 129.3(8) . . ?
C20A C19A C18A 124.7(9) . . ?
C19A C20A C21A 120.8(9) . . ?
C22A C21A C20A 117.0(8) . . ?
C24A C22A C23A 119.9(8) . . ?
C24A C22A C21A 118.7(8) . . ?
C23A C22A C21A 121.3(8) . . ?
N4A C23A C22A 120.2(7) . . ?
N4A C23A C18A 120.9(7) . . ?
C22A C23A C18A 118.7(7) . . ?
C25A C24A C22A 120.7(8) . . ?
C24A C25A C26A 114.6(8) . . ?
N4A C26A C25A 128.8(8) . . ?
N3B Mn1B N2B 76.3(2) . . ?
N3B Mn1B N1B 158.7(2) . . ?
N2B Mn1B N1B 82.4(2) . . ?
N3B Mn1B N4B 82.1(2) . . ?
N2B Mn1B N4B 158.4(2) . . ?
N1B Mn1B N4B 119.1(2) . . ?
N3B Mn1B I1B 95.60(14) . . ?
N2B Mn1B I1B 98.06(13) . . ?
N1B Mn1B I1B 86.99(12) . . ?
N4B Mn1B I1B 84.92(13) . . ?
N3B Mn1B I2B 97.25(14) . . ?
N2B Mn1B I2B 95.57(13) . . ?
N1B Mn1B I2B 85.00(13) . . ?
N4B Mn1B I2B 86.05(13) . . ?
I1B Mn1B I2B 163.13(5) . . ?
C5B N1B C1B 115.9(7) . . ?
C5B N1B Mn1B 129.3(5) . . ?
C1B N1B Mn1B 112.9(5) . . ?
C10B N2B C11B 118.2(6) . . ?
C10B N2B Mn1B 127.2(5) . . ?
C11B N2B Mn1B 114.2(4) . . ?
C17B N3B C16B 120.2(7) . . ?
C17B N3B Mn1B 126.6(6) . . ?
C16B N3B Mn1B 112.6(4) . . ?
C26B N4B C23B 117.4(7) . . ?
C26B N4B Mn1B 113.9(5) . . ?
C23B N4B Mn1B 128.3(5) . . ?
N1B C1B C2B 125.6(7) . . ?
C1B C2B C3B 117.5(7) . . ?
C2B C3B C4B 120.1(8) . . ?
C3B C4B C5B 117.9(7) . . ?
C3B C4B C6B 119.4(8) . . ?
C5B C4B C6B 122.7(7) . . ?
N1B C5B C4B 122.9(7) . . ?
N1B C5B C9B 119.7(7) . . ?
C4B C5B C9B 117.4(7) . . ?
C7B C6B C4B 120.1(8) . . ?
C6B C7B C8B 117.5(7) . . ?
C9B C8B C7B 123.6(7) . . ?
C8B C9B C5B 118.1(8) . . ?
C8B C9B C10B 113.9(7) . . ?
C5B C9B C10B 127.6(7) . . ?
N2B C10B C9B 126.8(7) . . ?
N2B C11B C12B 116.3(5) . . ?
N2B C11B C16B 105.6(5) . . ?
C12B C11B C16B 109.8(5) . . ?
C11B C12B C13B 109.8(5) . . ?
C14B C13B C12B 111.6(6) . . ?
C13B C14B C15B 110.3(6) . . ?
C14B C15B C16B 111.1(6) . . ?
N3B C16B C15B 114.9(5) . . ?
N3B C16B C11B 108.2(5) . . ?
C15B C16B C11B 110.7(5) . . ?
N3B C17B C18B 128.2(8) . . ?
C23B C18B C19B 119.6(7) . . ?
C23B C18B C17B 127.8(7) . . ?
C19B C18B C17B 112.1(8) . . ?
C18B C19B C20B 118.7(8) . . ?
C21B C20B C19B 122.3(7) . . ?
C20B C21B C22B 119.5(7) . . ?
C23B C22B C24B 119.1(7) . . ?
C23B C22B C21B 119.7(8) . . ?
C24B C22B C21B 121.2(7) . . ?
N4B C23B C22B 120.3(7) . . ?
N4B C23B C18B 119.5(7) . . ?
C22B C23B C18B 120.1(7) . . ?
C25B C24B C22B 119.3(7) . . ?
C24B C25B C26B 120.3(8) . . ?
C25B C26B N4B 123.4(8) . . ?

_refine_diff_density_max         1.171
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.138


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol /diethyleter'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I06AAB6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2283623'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_I06AAB6_0m_a        
;
PROBLEM:  D-H Bond Without Acceptor  O3W      --H3WO 
RESPONSE: H3wo is located at 2.830A distance to Cl1A, which makes it compatible with hidrogen bond. 
However, its corresponding angle angle is 105.52, and this makes it incompatible with "classical" 
geometrical criteria of hydrogen bond
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H24 Cl2 Mn N4), 3(C H4 O)'
_chemical_formula_sum            'C55 H60 Cl4 Mn2 N8 O3'
_chemical_formula_weight         1132.79

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   16.7866(10)
_cell_length_b                   8.6559(4)
_cell_length_c                   17.8003(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.624(2)
_cell_angle_gamma                90
_cell_volume                     2557.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.54

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.757
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53884
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15576
_reflns_number_gt                13090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.996

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+2.4671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         15576
_refine_ls_number_parameters     652
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.24589(3) 0.24903(5) 0.77876(3) 0.01434(13) Uani 1 1 d . . . . .
Cl1A Cl 0.36365(5) 0.29247(10) 0.88670(5) 0.0200(2) Uani 1 1 d . . . . .
Cl2A Cl 0.16260(5) 0.16773(10) 0.65714(5) 0.02116(18) Uani 1 1 d . . . . .
N1A N 0.28002(17) -0.0038(3) 0.79771(16) 0.0169(5) Uani 1 1 d . . . . .
N2A N 0.15823(16) 0.1949(3) 0.85711(16) 0.0142(5) Uani 1 1 d . . . . .
N3A N 0.18323(16) 0.4700(3) 0.79026(15) 0.0144(5) Uani 1 1 d . . . . .
N4A N 0.31835(18) 0.3966(4) 0.70853(17) 0.0207(6) Uani 1 1 d . . . . .
C1A C 0.3276(2) -0.0536(4) 0.7504(2) 0.0200(7) Uani 1 1 d . . . . .
H1A H 0.329718 0.004632 0.705478 0.024 Uiso 1 1 calc R U . . .
C2A C 0.3756(2) -0.1873(4) 0.7620(2) 0.0234(7) Uani 1 1 d . . . . .
H2A H 0.409695 -0.216619 0.726419 0.028 Uiso 1 1 calc R U . . .
C3A C 0.3721(2) -0.2737(4) 0.8253(2) 0.0242(7) Uani 1 1 d . . . . .
H3A H 0.403682 -0.364732 0.834563 0.029 Uiso 1 1 calc R U . . .
C4A C 0.3207(2) -0.2260(4) 0.87724(19) 0.0197(7) Uani 1 1 d . . . . .
C5A C 0.3152(2) -0.3139(4) 0.9434(2) 0.0239(7) Uani 1 1 d . . . . .
H5A H 0.346213 -0.405570 0.953003 0.029 Uiso 1 1 calc R U . . .
C6A C 0.2656(2) -0.2674(4) 0.9936(2) 0.0229(7) Uani 1 1 d . . . . .
H6A H 0.263483 -0.324394 1.038884 0.028 Uiso 1 1 calc R U . . .
C7A C 0.2178(2) -0.1349(4) 0.9775(2) 0.0192(7) Uani 1 1 d . . . . .
H7A H 0.182172 -0.105865 1.011764 0.023 Uiso 1 1 calc R U . . .
C8A C 0.2207(2) -0.0444(4) 0.91334(19) 0.0158(6) Uani 1 1 d . . . . .
C9A C 0.2746(2) -0.0884(4) 0.86202(19) 0.0164(6) Uani 1 1 d . . . . .
C10A C 0.16340(19) 0.0850(4) 0.90544(19) 0.0153(6) Uani 1 1 d . . . . .
H10A H 0.125828 0.087212 0.940373 0.018 Uiso 1 1 calc R U . . .
C11A C 0.09559(18) 0.3155(4) 0.85822(17) 0.0135(6) Uani 1 1 d . . . . .
H11A H 0.056824 0.305239 0.810026 0.016 Uiso 1 1 calc R U . . .
C12A C 0.04667(19) 0.3071(4) 0.92391(19) 0.0173(6) Uani 1 1 d . . . . .
H12A H 0.084070 0.301714 0.972446 0.021 Uiso 1 1 calc R U . . .
H12B H 0.014073 0.211347 0.919075 0.021 Uiso 1 1 calc R U . . .
C13A C -0.0093(2) 0.4459(4) 0.9261(2) 0.0214(7) Uani 1 1 d . . . . .
H13A H -0.051680 0.443342 0.880988 0.026 Uiso 1 1 calc R U . . .
H13B H -0.035929 0.439420 0.971969 0.026 Uiso 1 1 calc R U . . .
C14A C 0.0367(2) 0.5973(4) 0.9271(2) 0.0203(7) Uani 1 1 d . . . . .
H14A H 0.076628 0.603710 0.973940 0.024 Uiso 1 1 calc R U . . .
H14B H -0.001135 0.685046 0.926984 0.024 Uiso 1 1 calc R U . . .
C15A C 0.0798(2) 0.6076(4) 0.85772(19) 0.0170(6) Uani 1 1 d . . . . .
H15A H 0.109799 0.706306 0.859066 0.020 Uiso 1 1 calc R U . . .
H15B H 0.039491 0.606605 0.811015 0.020 Uiso 1 1 calc R U . . .
C16A C 0.13821(19) 0.4731(4) 0.85553(18) 0.0137(6) Uani 1 1 d . . . . .
H16A H 0.178974 0.480376 0.902512 0.016 Uiso 1 1 calc R U . . .
C17A C 0.1746(2) 0.5806(4) 0.74240(19) 0.0175(6) Uani 1 1 d . . . . .
H17A H 0.135682 0.657098 0.749057 0.021 Uiso 1 1 calc R U . . .
C18A C 0.2192(2) 0.6012(4) 0.67768(19) 0.0191(7) Uani 1 1 d . . . . .
C19A C 0.1943(2) 0.7289(5) 0.6330(2) 0.0259(8) Uani 1 1 d . . . . .
H19A H 0.147985 0.784670 0.642310 0.031 Uiso 1 1 calc R U . . .
C20A C 0.2361(3) 0.7778(5) 0.5741(2) 0.0321(10) Uani 1 1 d . . . . .
H20A H 0.216729 0.863516 0.543355 0.039 Uiso 1 1 calc R U . . .
C21A C 0.3039(3) 0.7027(5) 0.5612(2) 0.0323(10) Uani 1 1 d . . . . .
H21A H 0.331644 0.736138 0.521319 0.039 Uiso 1 1 calc R U . . .
C22A C 0.3332(2) 0.5753(5) 0.6067(2) 0.0279(9) Uani 1 1 d . . . . .
C23A C 0.4074(3) 0.5044(6) 0.5992(3) 0.0368(11) Uani 1 1 d . . . . .
H23A H 0.436927 0.538055 0.560638 0.044 Uiso 1 1 calc R U . . .
C24A C 0.4367(3) 0.3887(5) 0.6466(3) 0.0366(10) Uani 1 1 d . . . . .
H24A H 0.487746 0.343830 0.643667 0.044 Uiso 1 1 calc R U . . .
C25A C 0.3894(2) 0.3368(5) 0.7004(2) 0.0281(8) Uani 1 1 d . . . . .
H25A H 0.409523 0.254075 0.732926 0.034 Uiso 1 1 calc R U . . .
C26A C 0.2899(2) 0.5198(4) 0.66466(19) 0.0193(7) Uani 1 1 d . . . . .
Mn1B Mn 0.24392(3) 0.76151(5) 0.27529(3) 0.01355(13) Uani 1 1 d . . . . .
Cl1B Cl 0.35931(5) 0.81277(10) 0.38055(5) 0.01924(19) Uani 1 1 d . . . . .
Cl2B Cl 0.15990(5) 0.67948(10) 0.15636(5) 0.02045(18) Uani 1 1 d . . . . .
N1B N 0.28297(17) 0.5095(3) 0.29523(16) 0.0163(5) Uani 1 1 d . . . . .
N2B N 0.15835(16) 0.7010(3) 0.35535(16) 0.0143(5) Uani 1 1 d . . . . .
N3B N 0.18054(16) 0.9812(3) 0.29176(15) 0.0138(5) Uani 1 1 d . . . . .
N4B N 0.31203(17) 0.9208(3) 0.20186(17) 0.0185(6) Uani 1 1 d . . . . .
C1B C 0.3326(2) 0.4640(4) 0.2487(2) 0.0206(7) Uani 1 1 d . . . . .
H1B H 0.334801 0.524013 0.204416 0.025 Uiso 1 1 calc R U . . .
C2B C 0.3824(2) 0.3330(4) 0.2602(2) 0.0228(7) Uani 1 1 d . . . . .
H2B H 0.417558 0.306718 0.225033 0.027 Uiso 1 1 calc R U . . .
C3B C 0.3788(2) 0.2445(4) 0.3230(2) 0.0230(7) Uani 1 1 d . . . . .
H3B H 0.411682 0.155125 0.332268 0.028 Uiso 1 1 calc R U . . .
C4B C 0.3259(2) 0.2867(4) 0.37435(19) 0.0194(7) Uani 1 1 d . . . . .
C5B C 0.3209(2) 0.1970(4) 0.4401(2) 0.0239(7) Uani 1 1 d . . . . .
H5B H 0.353358 0.107315 0.449958 0.029 Uiso 1 1 calc R U . . .
C6B C 0.2695(2) 0.2388(4) 0.4893(2) 0.0233(7) Uani 1 1 d . . . . .
H6B H 0.267297 0.180119 0.534067 0.028 Uiso 1 1 calc R U . . .
C7B C 0.2201(2) 0.3688(4) 0.4734(2) 0.0190(7) Uani 1 1 d . . . . .
H7B H 0.183396 0.394655 0.507195 0.023 Uiso 1 1 calc R U . . .
C8B C 0.2227(2) 0.4614(4) 0.40984(19) 0.0159(6) Uani 1 1 d . . . . .
C9B C 0.2780(2) 0.4223(4) 0.35890(19) 0.0157(6) Uani 1 1 d . . . . .
C10B C 0.16419(19) 0.5890(4) 0.40227(18) 0.0154(6) Uani 1 1 d . . . . .
H10B H 0.126005 0.587620 0.436621 0.019 Uiso 1 1 calc R U . . .
C11B C 0.09502(18) 0.8187(4) 0.35778(17) 0.0135(6) Uani 1 1 d . . . . .
H11B H 0.056450 0.810223 0.309362 0.016 Uiso 1 1 calc R U . . .
C12B C 0.04612(19) 0.8040(4) 0.42348(19) 0.0183(6) Uani 1 1 d . . . . .
H12C H 0.014646 0.706909 0.417554 0.022 Uiso 1 1 calc R U . . .
H12D H 0.083551 0.797930 0.471975 0.022 Uiso 1 1 calc R U . . .
C13B C -0.0113(2) 0.9397(4) 0.4270(2) 0.0220(7) Uani 1 1 d . . . . .
H13C H -0.052841 0.938955 0.381193 0.026 Uiso 1 1 calc R U . . .
H13D H -0.038928 0.928384 0.472071 0.026 Uiso 1 1 calc R U . . .
C14B C 0.0338(2) 1.0931(4) 0.4315(2) 0.0213(7) Uani 1 1 d . . . . .
H14C H -0.004752 1.179366 0.432748 0.026 Uiso 1 1 calc R U . . .
H14D H 0.073229 1.096887 0.478776 0.026 Uiso 1 1 calc R U . . .
C15B C 0.0772(2) 1.1101(4) 0.36306(19) 0.0172(6) Uani 1 1 d . . . . .
H15C H 0.106738 1.209414 0.366573 0.021 Uiso 1 1 calc R U . . .
H15D H 0.037060 1.112247 0.316237 0.021 Uiso 1 1 calc R U . . .
C16B C 0.13647(19) 0.9776(4) 0.35792(18) 0.0139(6) Uani 1 1 d . . . . .
H16B H 0.177705 0.982393 0.404645 0.017 Uiso 1 1 calc R U . . .
C17B C 0.17289(19) 1.0986(4) 0.24776(19) 0.0158(6) Uani 1 1 d . . . . .
H17B H 0.136267 1.175829 0.259076 0.019 Uiso 1 1 calc R U . . .
C18B C 0.2135(2) 1.1286(4) 0.18232(19) 0.0167(6) Uani 1 1 d . . . . .
C19B C 0.1865(2) 1.2615(5) 0.1423(2) 0.0224(7) Uani 1 1 d . . . . .
H19B H 0.142537 1.316828 0.157168 0.027 Uiso 1 1 calc R U . . .
C20B C 0.2217(2) 1.3172(5) 0.0807(2) 0.0251(8) Uani 1 1 d . . . . .
H20B H 0.200688 1.406425 0.053596 0.030 Uiso 1 1 calc R U . . .
C21B C 0.2861(2) 1.2417(5) 0.06050(19) 0.0247(8) Uani 1 1 d . . . . .
H21B H 0.309613 1.277555 0.018415 0.030 Uiso 1 1 calc R U . . .
C22B C 0.3187(2) 1.1100(4) 0.10130(19) 0.0205(7) Uani 1 1 d . . . . .
C23B C 0.3899(3) 1.0399(5) 0.0850(2) 0.0278(8) Uani 1 1 d . . . . .
H23B H 0.415241 1.077010 0.044189 0.033 Uiso 1 1 calc R U . . .
C24B C 0.4223(2) 0.9187(5) 0.1280(3) 0.0300(9) Uani 1 1 d . . . . .
H24B H 0.471599 0.873087 0.119322 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2812(2) 1.0484(4) 0.16155(19) 0.0175(6) Uani 1 1 d . . . . .
C25B C 0.3806(2) 0.8622(4) 0.1859(2) 0.0241(7) Uani 1 1 d . . . . .
H25B H 0.403195 0.776865 0.215239 0.029 Uiso 1 1 calc R U . . .
C1W C 0.5312(3) 0.5016(6) 0.4145(4) 0.0507(14) Uani 1 1 d . . . . .
H1WA H 0.589803 0.512988 0.419179 0.061 Uiso 1 1 calc R U . . .
H1WB H 0.506930 0.518835 0.361587 0.061 Uiso 1 1 calc R U . . .
H1WC H 0.518118 0.397114 0.430031 0.061 Uiso 1 1 calc R U . . .
O1W O 0.5002(4) 0.6119(11) 0.4621(4) 0.137(3) Uani 1 1 d . . . . .
H1WO H 0.455133 0.643488 0.440751 0.165 Uiso 1 1 calc R U . . .
O2W O 0.0633(3) -0.0947(5) 0.7259(4) 0.098(2) Uani 1 1 d D . . . .
H2WO H 0.087409 -0.021592 0.707961 0.117 Uiso 1 1 calc R U . . .
C2W C -0.0025(2) -0.0373(5) 0.7562(3) 0.0380(11) Uani 1 1 d D . . . .
H2WA H -0.010107 0.072045 0.742744 0.057 Uiso 1 1 calc R U . . .
H2WB H 0.007261 -0.048070 0.811600 0.057 Uiso 1 1 calc R U . . .
H2WC H -0.050910 -0.095441 0.735473 0.057 Uiso 1 1 calc R U . . .
O3W O 0.4996(2) 0.0689(4) 0.8455(2) 0.0444(8) Uani 1 1 d D . . . .
H3WO H 0.450708 0.046286 0.832943 0.053 Uiso 1 1 calc R U . . .
C3W C 0.5299(3) -0.0060(6) 0.9155(3) 0.0450(12) Uani 1 1 d D . . . .
H3WA H 0.587997 -0.022857 0.918222 0.054 Uiso 1 1 calc R U . . .
H3WB H 0.502726 -0.105584 0.918137 0.054 Uiso 1 1 calc R U . . .
H3WC H 0.519826 0.059184 0.958091 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A N3A 2.207(3) . ?
Mn1A N2A 2.224(3) . ?
Mn1A N4A 2.265(3) . ?
Mn1A N1A 2.275(3) . ?
Mn1A Cl2A 2.4957(10) . ?
Mn1A Cl1A 2.5694(10) . ?
N1A C1A 1.317(4) . ?
N1A C9A 1.373(4) . ?
N2A C10A 1.276(4) . ?
N2A C11A 1.484(4) . ?
N3A C17A 1.275(4) . ?
N3A C16A 1.478(4) . ?
N4A C25A 1.328(5) . ?
N4A C26A 1.365(5) . ?
C1A C2A 1.408(5) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.361(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.418(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.416(5) . ?
C4A C9A 1.424(5) . ?
C5A C6A 1.371(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.404(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.392(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.431(5) . ?
C8A C10A 1.469(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.528(4) . ?
C11A C16A 1.544(4) . ?
C11A H11A 1.0000 . ?
C12A C13A 1.529(5) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.520(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.524(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.527(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 1.0000 . ?
C17A C18A 1.475(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.389(5) . ?
C18A C26A 1.430(5) . ?
C19A C20A 1.411(5) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.360(7) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.413(6) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.413(6) . ?
C22A C26A 1.431(5) . ?
C23A C24A 1.354(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.406(6) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
Mn1B N3B 2.220(3) . ?
Mn1B N2B 2.232(3) . ?
Mn1B N1B 2.290(3) . ?
Mn1B N4B 2.316(3) . ?
Mn1B Cl2B 2.4658(9) . ?
Mn1B Cl1B 2.5241(9) . ?
N1B C1B 1.319(4) . ?
N1B C9B 1.374(4) . ?
N2B C10B 1.274(4) . ?
N2B C11B 1.477(4) . ?
N3B C17B 1.278(4) . ?
N3B C16B 1.482(4) . ?
N4B C25B 1.327(5) . ?
N4B C26 1.375(5) . ?
C1B C2B 1.405(5) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.365(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.415(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.417(5) . ?
C4B C9B 1.426(4) . ?
C5B C6B 1.368(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.401(5) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.393(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.431(5) . ?
C8B C10B 1.471(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.531(4) . ?
C11B C16B 1.542(4) . ?
C11B H11B 1.0000 . ?
C12B C13B 1.527(5) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.524(5) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.518(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.530(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16B 1.0000 . ?
C17B C18B 1.458(5) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.393(5) . ?
C18B C26 1.428(5) . ?
C19B C20B 1.406(5) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.357(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.416(5) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.410(5) . ?
C22B C26 1.425(5) . ?
C23B C24B 1.363(6) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.417(5) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C1W O1W 1.425(9) . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
O1W H1WO 0.8400 . ?
O2W C2W 1.391(6) . ?
O2W H2WO 0.8400 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O3W C3W 1.428(6) . ?
O3W H3WO 0.8400 . ?
C3W H3WA 0.9800 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 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
N3A Mn1A N2A 75.82(10) . . ?
N3A Mn1A N4A 82.27(11) . . ?
N2A Mn1A N4A 157.77(11) . . ?
N3A Mn1A N1A 158.90(10) . . ?
N2A Mn1A N1A 83.10(10) . . ?
N4A Mn1A N1A 118.71(11) . . ?
N3A Mn1A Cl2A 96.43(7) . . ?
N2A Mn1A Cl2A 98.47(7) . . ?
N4A Mn1A Cl2A 87.57(8) . . ?
N1A Mn1A Cl2A 87.32(8) . . ?
N3A Mn1A Cl1A 97.34(8) . . ?
N2A Mn1A Cl1A 93.96(7) . . ?
N4A Mn1A Cl1A 85.04(8) . . ?
N1A Mn1A Cl1A 83.19(7) . . ?
Cl2A Mn1A Cl1A 163.34(4) . . ?
C1A N1A C9A 118.7(3) . . ?
C1A N1A Mn1A 112.5(2) . . ?
C9A N1A Mn1A 126.2(2) . . ?
C10A N2A C11A 119.5(3) . . ?
C10A N2A Mn1A 126.5(2) . . ?
C11A N2A Mn1A 113.37(19) . . ?
C17A N3A C16A 119.4(3) . . ?
C17A N3A Mn1A 126.6(2) . . ?
C16A N3A Mn1A 113.31(19) . . ?
C25A N4A C26A 119.0(3) . . ?
C25A N4A Mn1A 113.9(3) . . ?
C26A N4A Mn1A 125.8(2) . . ?
N1A C1A C2A 124.3(3) . . ?
N1A C1A H1A 117.9 . . ?
C2A C1A H1A 117.9 . . ?
C3A C2A C1A 118.6(3) . . ?
C3A C2A H2A 120.7 . . ?
C1A C2A H2A 120.7 . . ?
C2A C3A C4A 119.1(3) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A H3A 120.5 . . ?
C5A C4A C3A 120.5(3) . . ?
C5A C4A C9A 120.5(3) . . ?
C3A C4A C9A 119.1(3) . . ?
C6A C5A C4A 120.4(3) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C7A 119.4(3) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A H6A 120.3 . . ?
C8A C7A C6A 122.6(4) . . ?
C8A C7A H7A 118.7 . . ?
C6A C7A H7A 118.7 . . ?
C7A C8A C9A 118.5(3) . . ?
C7A C8A C10A 113.9(3) . . ?
C9A C8A C10A 127.6(3) . . ?
N1A C9A C4A 120.2(3) . . ?
N1A C9A C8A 121.1(3) . . ?
C4A C9A C8A 118.6(3) . . ?
N2A C10A C8A 127.6(3) . . ?
N2A C10A H10A 116.2 . . ?
C8A C10A H10A 116.2 . . ?
N2A C11A C12A 116.1(3) . . ?
N2A C11A C16A 106.8(2) . . ?
C12A C11A C16A 111.7(3) . . ?
N2A C11A H11A 107.3 . . ?
C12A C11A H11A 107.3 . . ?
C16A C11A H11A 107.3 . . ?
C11A C12A C13A 112.6(3) . . ?
C11A C12A H12A 109.1 . . ?
C13A C12A H12A 109.1 . . ?
C11A C12A H12B 109.1 . . ?
C13A C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C14A C13A C12A 111.4(3) . . ?
C14A C13A H13A 109.3 . . ?
C12A C13A H13A 109.3 . . ?
C14A C13A H13B 109.3 . . ?
C12A C13A H13B 109.3 . . ?
H13A C13A H13B 108.0 . . ?
C13A C14A C15A 110.1(3) . . ?
C13A C14A H14A 109.6 . . ?
C15A C14A H14A 109.6 . . ?
C13A C14A H14B 109.6 . . ?
C15A C14A H14B 109.6 . . ?
H14A C14A H14B 108.2 . . ?
C14A C15A C16A 111.1(3) . . ?
C14A C15A H15A 109.4 . . ?
C16A C15A H15A 109.4 . . ?
C14A C15A H15B 109.4 . . ?
C16A C15A H15B 109.4 . . ?
H15A C15A H15B 108.0 . . ?
N3A C16A C15A 116.1(3) . . ?
N3A C16A C11A 107.6(2) . . ?
C15A C16A C11A 111.8(3) . . ?
N3A C16A H16A 107.0 . . ?
C15A C16A H16A 107.0 . . ?
C11A C16A H16A 107.0 . . ?
N3A C17A C18A 126.3(3) . . ?
N3A C17A H17A 116.8 . . ?
C18A C17A H17A 116.8 . . ?
C19A C18A C26A 119.0(3) . . ?
C19A C18A C17A 113.5(3) . . ?
C26A C18A C17A 126.7(3) . . ?
C18A C19A C20A 121.6(4) . . ?
C18A C19A H19A 119.2 . . ?
C20A C19A H19A 119.2 . . ?
C21A C20A C19A 120.3(4) . . ?
C21A C20A H20A 119.8 . . ?
C19A C20A H20A 119.8 . . ?
C20A C21A C22A 120.3(4) . . ?
C20A C21A H21A 119.9 . . ?
C22A C21A H21A 119.9 . . ?
C23A C22A C21A 121.4(4) . . ?
C23A C22A C26A 118.2(4) . . ?
C21A C22A C26A 120.3(4) . . ?
C24A C23A C22A 120.3(4) . . ?
C24A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C23A C24A C25A 118.2(4) . . ?
C23A C24A H24A 120.9 . . ?
C25A C24A H24A 120.9 . . ?
N4A C25A C24A 123.9(4) . . ?
N4A C25A H25A 118.1 . . ?
C24A C25A H25A 118.1 . . ?
N4A C26A C18A 121.4(3) . . ?
N4A C26A C22A 120.2(3) . . ?
C18A C26A C22A 118.4(3) . . ?
N3B Mn1B N2B 75.49(10) . . ?
N3B Mn1B N1B 158.01(10) . . ?
N2B Mn1B N1B 82.78(10) . . ?
N3B Mn1B N4B 81.46(10) . . ?
N2B Mn1B N4B 156.82(10) . . ?
N1B Mn1B N4B 120.03(11) . . ?
N3B Mn1B Cl2B 97.83(7) . . ?
N2B Mn1B Cl2B 98.09(7) . . ?
N1B Mn1B Cl2B 88.41(7) . . ?
N4B Mn1B Cl2B 87.37(8) . . ?
N3B Mn1B Cl1B 94.65(7) . . ?
N2B Mn1B Cl1B 93.62(7) . . ?
N1B Mn1B Cl1B 83.25(7) . . ?
N4B Mn1B Cl1B 85.72(8) . . ?
Cl2B Mn1B Cl1B 164.67(3) . . ?
C1B N1B C9B 118.4(3) . . ?
C1B N1B Mn1B 112.3(2) . . ?
C9B N1B Mn1B 126.8(2) . . ?
C10B N2B C11B 119.4(3) . . ?
C10B N2B Mn1B 127.1(2) . . ?
C11B N2B Mn1B 113.07(19) . . ?
C17B N3B C16B 119.2(3) . . ?
C17B N3B Mn1B 127.3(2) . . ?
C16B N3B Mn1B 113.16(19) . . ?
C25B N4B C26 117.8(3) . . ?
C25B N4B Mn1B 114.2(2) . . ?
C26 N4B Mn1B 126.4(2) . . ?
N1B C1B C2B 124.6(3) . . ?
N1B C1B H1B 117.7 . . ?
C2B C1B H1B 117.7 . . ?
C3B C2B C1B 118.3(3) . . ?
C3B C2B H2B 120.9 . . ?
C1B C2B H2B 120.9 . . ?
C2B C3B C4B 119.6(3) . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C3B C4B C5B 120.8(3) . . ?
C3B C4B C9B 118.6(3) . . ?
C5B C4B C9B 120.6(3) . . ?
C6B C5B C4B 120.4(3) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C5B C6B C7B 119.6(3) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B H6B 120.2 . . ?
C8B C7B C6B 122.4(3) . . ?
C8B C7B H7B 118.8 . . ?
C6B C7B H7B 118.8 . . ?
C7B C8B C9B 118.8(3) . . ?
C7B C8B C10B 113.8(3) . . ?
C9B C8B C10B 127.3(3) . . ?
N1B C9B C4B 120.5(3) . . ?
N1B C9B C8B 121.2(3) . . ?
C4B C9B C8B 118.2(3) . . ?
N2B C10B C8B 128.0(3) . . ?
N2B C10B H10B 116.0 . . ?
C8B C10B H10B 116.0 . . ?
N2B C11B C12B 115.8(3) . . ?
N2B C11B C16B 106.8(2) . . ?
C12B C11B C16B 111.5(3) . . ?
N2B C11B H11B 107.5 . . ?
C12B C11B H11B 107.5 . . ?
C16B C11B H11B 107.5 . . ?
C13B C12B C11B 112.4(3) . . ?
C13B C12B H12C 109.1 . . ?
C11B C12B H12C 109.1 . . ?
C13B C12B H12D 109.1 . . ?
C11B C12B H12D 109.1 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 111.2(3) . . ?
C14B C13B H13C 109.4 . . ?
C12B C13B H13C 109.4 . . ?
C14B C13B H13D 109.4 . . ?
C12B C13B H13D 109.4 . . ?
H13C C13B H13D 108.0 . . ?
C15B C14B C13B 109.6(3) . . ?
C15B C14B H14C 109.7 . . ?
C13B C14B H14C 109.7 . . ?
C15B C14B H14D 109.7 . . ?
C13B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
C14B C15B C16B 111.7(3) . . ?
C14B C15B H15C 109.3 . . ?
C16B C15B H15C 109.3 . . ?
C14B C15B H15D 109.3 . . ?
C16B C15B H15D 109.3 . . ?
H15C C15B H15D 107.9 . . ?
N3B C16B C15B 116.0(3) . . ?
N3B C16B C11B 107.2(2) . . ?
C15B C16B C11B 111.8(3) . . ?
N3B C16B H16B 107.1 . . ?
C15B C16B H16B 107.1 . . ?
C11B C16B H16B 107.1 . . ?
N3B C17B C18B 128.0(3) . . ?
N3B C17B H17B 116.0 . . ?
C18B C17B H17B 116.0 . . ?
C19B C18B C26 118.7(3) . . ?
C19B C18B C17B 113.6(3) . . ?
C26 C18B C17B 127.3(3) . . ?
C18B C19B C20B 122.7(4) . . ?
C18B C19B H19B 118.7 . . ?
C20B C19B H19B 118.7 . . ?
C21B C20B C19B 119.1(3) . . ?
C21B C20B H20B 120.5 . . ?
C19B C20B H20B 120.5 . . ?
C20B C21B C22B 120.9(3) . . ?
C20B C21B H21B 119.5 . . ?
C22B C21B H21B 119.5 . . ?
C23B C22B C21B 121.0(3) . . ?
C23B C22B C26 118.5(3) . . ?
C21B C22B C26 120.5(3) . . ?
C24B C23B C22B 119.6(3) . . ?
C24B C23B H23B 120.2 . . ?
C22B C23B H23B 120.2 . . ?
C23B C24B C25B 118.4(4) . . ?
C23B C24B H24B 120.8 . . ?
C25B C24B H24B 120.8 . . ?
N4B C26 C22B 121.3(3) . . ?
N4B C26 C18B 120.5(3) . . ?
C22B C26 C18B 118.1(3) . . ?
N4B C25B C24B 124.2(4) . . ?
N4B C25B H25B 117.9 . . ?
C24B C25B H25B 117.9 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C1W O1W H1WO 109.5 . . ?
C2W O2W H2WO 109.5 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C3W O3W H3WO 109.5 . . ?
O3W C3W H3WA 109.5 . . ?
O3W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
O3W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?

_refine_diff_density_max         1.325
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol /diethyleter'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I06ZB35_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2486405'
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H17 Br2 Mn N3'
_chemical_formula_sum            'C14 H17 Br2 Mn N3'
_chemical_formula_weight         442.06

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.4816(7)
_cell_length_b                   8.1505(7)
_cell_length_c                   13.3712(11)
_cell_angle_alpha                73.602(3)
_cell_angle_beta                 85.395(3)
_cell_angle_gamma                83.015(3)
_cell_volume                     775.48(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      30.62

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.996
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5914
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22456
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         30.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             4618
_reflns_number_gt                4387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0042P)²+0.3928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4618
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0406
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.05553(2) 0.48727(2) 0.86235(2) 0.01600(4) Uani 1 1 d . . . . .
Br2 Br 0.17798(2) 0.32317(2) 0.59513(2) 0.01423(4) Uani 1 1 d . . . . .
Mn1 Mn 0.28625(2) 0.46211(2) 0.72115(2) 0.01003(4) Uani 1 1 d . . . . .
N1 N 0.48510(13) 0.22288(13) 0.79443(8) 0.01155(18) Uani 1 1 d . . . . .
N2 N 0.55740(13) 0.54423(13) 0.70211(8) 0.01239(18) Uani 1 1 d . . . . .
N3 N 0.26058(13) 0.74764(13) 0.61505(8) 0.01248(18) Uani 1 1 d . . . . .
C1 C 0.44813(16) 0.06171(15) 0.85075(9) 0.0124(2) Uani 1 1 d . . . . .
C2 C 0.26781(17) 0.03237(16) 0.88598(10) 0.0151(2) Uani 1 1 d . . . . .
H2 H 0.173543 0.123221 0.868272 0.018 Uiso 1 1 calc R U . . .
C3 C 0.22984(18) -0.12751(17) 0.94569(10) 0.0182(2) Uani 1 1 d . . . . .
H3 H 0.108828 -0.146517 0.969037 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3683(2) -0.26452(17) 0.97300(10) 0.0205(3) Uani 1 1 d . . . . .
H4 H 0.339647 -0.374155 1.014844 0.025 Uiso 1 1 calc R U . . .
C5 C 0.54345(19) -0.23994(17) 0.93941(10) 0.0196(2) Uani 1 1 d . . . . .
H5 H 0.635662 -0.332529 0.958088 0.024 Uiso 1 1 calc R U . . .
C6 C 0.58759(17) -0.07669(16) 0.87685(9) 0.0147(2) Uani 1 1 d . . . . .
C7 C 0.76570(17) -0.04485(17) 0.83983(10) 0.0172(2) Uani 1 1 d . . . . .
H7 H 0.860665 -0.135641 0.853612 0.021 Uiso 1 1 calc R U . . .
C8 C 0.80079(16) 0.11761(17) 0.78396(10) 0.0163(2) Uani 1 1 d . . . . .
H8 H 0.919850 0.141410 0.758583 0.020 Uiso 1 1 calc R U . . .
C9 C 0.65622(16) 0.24865(16) 0.76498(9) 0.0128(2) Uani 1 1 d . . . . .
C10 C 0.69069(16) 0.42883(16) 0.71275(9) 0.0134(2) Uani 1 1 d . . . . .
H10 H 0.808693 0.457302 0.687968 0.016 Uiso 1 1 calc R U . . .
C11 C 0.58107(16) 0.72613(15) 0.65479(9) 0.0142(2) Uani 1 1 d . . . . .
H11A H 0.631806 0.743859 0.582278 0.017 Uiso 1 1 calc R U . . .
H11B H 0.664669 0.764821 0.695147 0.017 Uiso 1 1 calc R U . . .
C12 C 0.39606(16) 0.82727(15) 0.65574(10) 0.0143(2) Uani 1 1 d . . . . .
H12A H 0.358909 0.830434 0.727979 0.017 Uiso 1 1 calc R U . . .
H12B H 0.402571 0.947053 0.612264 0.017 Uiso 1 1 calc R U . . .
C13 C 0.08049(17) 0.83788(17) 0.62771(11) 0.0192(2) Uani 1 1 d . . . . .
H13A H 0.080229 0.959855 0.589815 0.029 Uiso 1 1 calc R U . . .
H13B H 0.051231 0.826569 0.701959 0.029 Uiso 1 1 calc R U . . .
H13C H -0.009592 0.787135 0.599763 0.029 Uiso 1 1 calc R U . . .
C14 C 0.29862(18) 0.76105(17) 0.50306(9) 0.0175(2) Uani 1 1 d . . . . .
H14A H 0.203687 0.713101 0.477172 0.026 Uiso 1 1 calc R U . . .
H14B H 0.415296 0.696787 0.493666 0.026 Uiso 1 1 calc R U . . .
H14C H 0.302126 0.882146 0.464047 0.026 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.4891(3) . ?
Br2 Mn1 2.5094(3) . ?
Mn1 N2 2.1862(10) . ?
Mn1 N1 2.3292(10) . ?
Mn1 N3 2.3530(10) . ?
N1 C9 1.3326(15) . ?
N1 C1 1.3658(15) . ?
N2 C10 1.2722(15) . ?
N2 C11 1.4649(15) . ?
N3 C13 1.4756(16) . ?
N3 C14 1.4772(15) . ?
N3 C12 1.4807(15) . ?
C1 C2 1.4185(17) . ?
C1 C6 1.4258(16) . ?
C2 C3 1.3720(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4151(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4189(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.4120(18) . ?
C7 C8 1.3692(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4090(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.4815(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.5236(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N2 Mn1 N1 72.18(4) . . ?
N2 Mn1 N3 73.91(4) . . ?
N1 Mn1 N3 145.32(4) . . ?
N2 Mn1 Br1 126.67(3) . . ?
N1 Mn1 Br1 105.65(3) . . ?
N3 Mn1 Br1 100.20(3) . . ?
N2 Mn1 Br2 120.84(3) . . ?
N1 Mn1 Br2 93.06(3) . . ?
N3 Mn1 Br2 98.06(3) . . ?
Br1 Mn1 Br2 112.480(9) . . ?
C9 N1 C1 118.24(10) . . ?
C9 N1 Mn1 112.19(8) . . ?
C1 N1 Mn1 129.09(8) . . ?
C10 N2 C11 121.35(10) . . ?
C10 N2 Mn1 117.95(8) . . ?
C11 N2 Mn1 119.15(8) . . ?
C13 N3 C14 108.42(10) . . ?
C13 N3 C12 109.05(10) . . ?
C14 N3 C12 111.07(9) . . ?
C13 N3 Mn1 111.97(7) . . ?
C14 N3 Mn1 113.12(8) . . ?
C12 N3 Mn1 103.09(7) . . ?
N1 C1 C2 119.30(11) . . ?
N1 C1 C6 121.36(11) . . ?
C2 C1 C6 119.33(11) . . ?
C3 C2 C1 119.85(12) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.96(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.37(12) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.24(12) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 122.47(11) . . ?
C7 C6 C1 118.29(11) . . ?
C5 C6 C1 119.24(12) . . ?
C8 C7 C6 119.64(11) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.45(11) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N1 C9 C8 123.91(11) . . ?
N1 C9 C10 115.96(10) . . ?
C8 C9 C10 120.09(11) . . ?
N2 C10 C9 117.95(10) . . ?
N2 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N2 C11 C12 107.35(10) . . ?
N2 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N3 C12 C11 110.75(10) . . ?
N3 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I06ZB32_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2486404'
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H17 Cl2 Mn N3'
_chemical_formula_sum            'C14 H17 Cl2 Mn N3'
_chemical_formula_weight         353.14

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'

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

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

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

_cell_length_a                   7.4659(4)
_cell_length_b                   7.8870(4)
_cell_length_c                   13.2290(7)
_cell_angle_alpha                76.203(2)
_cell_angle_beta                 82.975(2)
_cell_angle_gamma                83.785(2)
_cell_volume                     748.28(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             362
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24825
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.678
_diffrn_reflns_theta_max         30.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.917
_reflns_number_total             4323
_reflns_number_gt                4257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+0.3139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4323
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.72848(2) 0.53317(2) 0.28082(2) 0.01162(4) Uani 1 1 d . . . . .
Cl1 Cl 0.95617(3) 0.49984(3) 0.14649(2) 0.02026(6) Uani 1 1 d . . . . .
Cl2 Cl 0.82708(3) 0.67931(3) 0.39806(2) 0.01718(5) Uani 1 1 d . . . . .
N1 N 0.53148(10) 0.76665(10) 0.20502(6) 0.01323(13) Uani 1 1 d . . . . .
N2 N 0.45478(10) 0.44373(10) 0.30405(6) 0.01407(14) Uani 1 1 d . . . . .
N3 N 0.74832(10) 0.25019(10) 0.38940(6) 0.01368(13) Uani 1 1 d . . . . .
C1 C 0.57201(12) 0.92959(11) 0.14950(7) 0.01355(15) Uani 1 1 d . . . . .
C2 C 0.75574(12) 0.96057(12) 0.11463(7) 0.01604(16) Uani 1 1 d . . . . .
H2 H 0.848752 0.869015 0.130507 0.019 Uiso 1 1 calc R U . . .
C3 C 0.79823(13) 1.12350(13) 0.05786(7) 0.01863(17) Uani 1 1 d . . . . .
H3 H 0.921278 1.143935 0.034920 0.022 Uiso 1 1 calc R U . . .
C4 C 0.66181(15) 1.26132(13) 0.03301(8) 0.02202(19) Uani 1 1 d . . . . .
H4 H 0.693935 1.373153 -0.006297 0.026 Uiso 1 1 calc R U . . .
C5 C 0.48352(14) 1.23454(13) 0.06528(8) 0.02139(18) Uani 1 1 d . . . . .
H5 H 0.392526 1.327512 0.047764 0.026 Uiso 1 1 calc R U . . .
C6 C 0.43441(12) 1.06834(12) 0.12478(7) 0.01590(16) Uani 1 1 d . . . . .
C7 C 0.25311(13) 1.03459(13) 0.16103(8) 0.01839(17) Uani 1 1 d . . . . .
H7 H 0.158724 1.125503 0.147673 0.022 Uiso 1 1 calc R U . . .
C8 C 0.21403(12) 0.86959(13) 0.21569(7) 0.01765(17) Uani 1 1 d . . . . .
H8 H 0.092744 0.844230 0.240412 0.021 Uiso 1 1 calc R U . . .
C9 C 0.35800(12) 0.73869(12) 0.23428(7) 0.01416(15) Uani 1 1 d . . . . .
C10 C 0.32071(12) 0.55697(12) 0.28761(7) 0.01512(15) Uani 1 1 d . . . . .
H10 H 0.200173 0.525831 0.308942 0.018 Uiso 1 1 calc R U . . .
C11 C 0.42914(12) 0.26046(12) 0.35495(7) 0.01554(16) Uani 1 1 d . . . . .
H11A H 0.347069 0.212772 0.317230 0.019 Uiso 1 1 calc R U . . .
H11B H 0.375130 0.250839 0.428065 0.019 Uiso 1 1 calc R U . . .
C12 C 0.61442(12) 0.15932(12) 0.35271(7) 0.01575(16) Uani 1 1 d . . . . .
H12A H 0.605903 0.040295 0.398044 0.019 Uiso 1 1 calc R U . . .
H12B H 0.655015 0.147360 0.280466 0.019 Uiso 1 1 calc R U . . .
C13 C 0.70633(14) 0.24849(13) 0.50147(7) 0.01927(17) Uani 1 1 d . . . . .
H13A H 0.800407 0.303784 0.524652 0.029 Uiso 1 1 calc R U . . .
H13B H 0.701968 0.127200 0.541869 0.029 Uiso 1 1 calc R U . . .
H13C H 0.588720 0.313336 0.512367 0.029 Uiso 1 1 calc R U . . .
C14 C 0.92987(13) 0.16008(13) 0.37372(9) 0.02174(19) Uani 1 1 d . . . . .
H14A H 0.962720 0.167165 0.298892 0.033 Uiso 1 1 calc R U . . .
H14B H 0.928857 0.036879 0.411128 0.033 Uiso 1 1 calc R U . . .
H14C H 1.018571 0.216352 0.400730 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N2 2.1960(8) . ?
Mn1 N1 2.3352(8) . ?
Mn1 Cl1 2.3460(3) . ?
Mn1 N3 2.3490(8) . ?
Mn1 Cl2 2.3648(3) . ?
N1 C9 1.3321(11) . ?
N1 C1 1.3646(11) . ?
N2 C10 1.2704(12) . ?
N2 C11 1.4641(11) . ?
N3 C13 1.4744(12) . ?
N3 C14 1.4759(12) . ?
N3 C12 1.4793(11) . ?
C1 C2 1.4206(12) . ?
C1 C6 1.4241(12) . ?
C2 C3 1.3732(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.4138(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3702(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.4191(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.4111(13) . ?
C7 C8 1.3724(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.4089(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.4783(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.5209(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N2 Mn1 N1 71.79(3) . . ?
N2 Mn1 Cl1 127.25(2) . . ?
N1 Mn1 Cl1 105.11(2) . . ?
N2 Mn1 N3 73.83(3) . . ?
N1 Mn1 N3 145.03(3) . . ?
Cl1 Mn1 N3 100.53(2) . . ?
N2 Mn1 Cl2 121.18(2) . . ?
N1 Mn1 Cl2 95.36(2) . . ?
Cl1 Mn1 Cl2 111.573(10) . . ?
N3 Mn1 Cl2 96.91(2) . . ?
C9 N1 C1 118.20(8) . . ?
C9 N1 Mn1 112.68(6) . . ?
C1 N1 Mn1 128.38(6) . . ?
C10 N2 C11 121.31(8) . . ?
C10 N2 Mn1 118.85(6) . . ?
C11 N2 Mn1 118.97(6) . . ?
C13 N3 C14 108.70(8) . . ?
C13 N3 C12 111.10(7) . . ?
C14 N3 C12 108.99(7) . . ?
C13 N3 Mn1 113.25(6) . . ?
C14 N3 Mn1 111.16(6) . . ?
C12 N3 Mn1 103.52(5) . . ?
N1 C1 C2 119.08(8) . . ?
N1 C1 C6 121.55(8) . . ?
C2 C1 C6 119.36(8) . . ?
C3 C2 C1 119.68(9) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.06(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.39(9) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.19(9) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 122.42(9) . . ?
C7 C6 C1 118.26(8) . . ?
C5 C6 C1 119.32(8) . . ?
C8 C7 C6 119.57(8) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.44(8) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N1 C9 C8 123.89(8) . . ?
N1 C9 C10 115.99(8) . . ?
C8 C9 C10 120.11(8) . . ?
N2 C10 C9 117.97(8) . . ?
N2 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
N2 C11 C12 107.38(7) . . ?
N2 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N3 C12 C11 110.80(7) . . ?
N3 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_I06ZB42_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2486406'
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H17 Mn N9'
_chemical_formula_sum            'C14 H17 Mn N9'
_chemical_formula_weight         366.30

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'
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'

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

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

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

_cell_length_a                   15.5045(11)
_cell_length_b                   8.2247(7)
_cell_length_c                   12.8592(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.122(3)
_cell_angle_gamma                90
_cell_volume                     1633.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.825
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37274
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.943
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4963
_reflns_number_gt                3981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+1.3304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4963
_refine_ls_number_parameters     248
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.25103(2) 0.25803(3) 0.37638(2) 0.01636(7) Uani 1 1 d . U . . .
N1 N 0.38332(8) 0.39250(15) 0.37537(9) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.22710(8) 0.52144(15) 0.39695(10) 0.0207(2) Uani 1 1 d . U . . .
N3 N 0.10043(8) 0.28396(17) 0.38929(10) 0.0225(3) Uani 1 1 d . . . . .
N4 N 0.28473(9) 0.20571(19) 0.54155(11) 0.0279(3) Uani 1 1 d . U . . .
N5 N 0.25633(8) 0.19186(16) 0.62281(9) 0.0196(2) Uani 1 1 d . U . . .
N6 N 0.22806(10) 0.1734(2) 0.70325(11) 0.0321(3) Uani 1 1 d . . . . .
N7 N 0.25210(9) 0.01123(17) 0.32885(12) 0.0284(3) Uani 1 1 d . . . . .
N8 N 0.20872(8) -0.04665(16) 0.25667(11) 0.0245(3) Uani 1 1 d . . . . .
N9 N 0.16773(10) -0.1083(2) 0.18741(13) 0.0341(3) Uani 1 1 d . . . . .
C1 C 0.46486(9) 0.32845(18) 0.37558(11) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.47537(9) 0.15774(18) 0.38491(11) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.426169 0.089338 0.386841 0.024 Uiso 1 1 calc R U . . .
C3 C 0.55716(10) 0.0915(2) 0.39116(12) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.564069 -0.022611 0.399497 0.028 Uiso 1 1 calc R U . . .
C4 C 0.63104(10) 0.1905(2) 0.38540(12) 0.0253(3) Uani 1 1 d . . . . .
H4 H 0.686945 0.142516 0.388708 0.030 Uiso 1 1 calc R U . . .
C5 C 0.62227(10) 0.3553(2) 0.37507(12) 0.0236(3) Uani 1 1 d . . . . .
H5 H 0.672129 0.421158 0.370524 0.028 Uiso 1 1 calc R U . . .
C6 C 0.53923(9) 0.42856(19) 0.37111(11) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.52712(10) 0.59863(19) 0.36723(12) 0.0229(3) Uani 1 1 d . . . . .
H7 H 0.575284 0.668993 0.363128 0.028 Uiso 1 1 calc R U . . .
C8 C 0.44574(10) 0.66146(19) 0.36942(12) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.436656 0.775688 0.367589 0.027 Uiso 1 1 calc R U . . .
C9 C 0.37556(9) 0.55393(18) 0.37445(11) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.28792(10) 0.62018(19) 0.38379(12) 0.0222(3) Uani 1 1 d . . . . .
H10 H 0.277476 0.733929 0.380025 0.027 Uiso 1 1 calc R U . . .
C11 C 0.13892(10) 0.5769(2) 0.40768(14) 0.0266(3) Uani 1 1 d . . . . .
H11A H 0.129470 0.684772 0.374467 0.032 Uiso 0.75 1 calc R U P A 1
H11B H 0.129177 0.586796 0.482462 0.032 Uiso 0.75 1 calc R U P A 1
H11C H 0.111067 0.614823 0.339724 0.032 Uiso 0.25 1 calc R U P B 2
H11D H 0.138821 0.667041 0.458679 0.032 Uiso 0.25 1 calc R U P B 2
C12 C 0.07716(13) 0.4544(3) 0.35535(17) 0.0237(4) Uani 0.75 1 d . . P C 1
H12A H 0.017607 0.479095 0.372656 0.028 Uiso 0.75 1 calc R U P C 1
H12B H 0.078243 0.462956 0.278680 0.028 Uiso 0.75 1 calc R U P C 1
C13 C 0.04955(13) 0.1714(3) 0.32023(19) 0.0286(5) Uani 0.75 1 d . . P C 1
H13A H 0.065160 0.185045 0.248559 0.043 Uiso 0.75 1 calc R U P C 1
H13B H -0.012246 0.194434 0.322755 0.043 Uiso 0.75 1 calc R U P C 1
H13C H 0.061672 0.059450 0.343144 0.043 Uiso 0.75 1 calc R U P C 1
C14 C 0.07741(13) 0.2599(3) 0.49746(17) 0.0258(4) Uani 0.75 1 d . . P C 1
H14A H 0.014910 0.275070 0.499742 0.039 Uiso 0.75 1 calc R U P C 1
H14B H 0.108614 0.339193 0.543641 0.039 Uiso 0.75 1 calc R U P C 1
H14C H 0.093455 0.149636 0.520623 0.039 Uiso 0.75 1 calc R U P C 1
C13' C 0.0558(4) 0.2825(10) 0.2823(6) 0.0342(16) Uani 0.25 1 d . . P C 2
H13D H 0.075459 0.375218 0.242819 0.051 Uiso 0.25 1 calc R U P C 2
H13E H -0.006917 0.290260 0.286383 0.051 Uiso 0.25 1 calc R U P C 2
H13F H 0.069265 0.181148 0.247174 0.051 Uiso 0.25 1 calc R U P C 2
C12' C 0.0897(4) 0.4226(9) 0.4478(6) 0.0295(14) Uani 0.25 1 d . . P C 2
H12C H 0.111045 0.400917 0.521332 0.035 Uiso 0.25 1 calc R U P C 2
H12D H 0.027081 0.447697 0.445943 0.035 Uiso 0.25 1 calc R U P C 2
C14' C 0.0704(5) 0.1313(10) 0.4435(7) 0.0388(17) Uani 0.25 1 d . . P C 2
H14D H 0.008354 0.139817 0.451843 0.058 Uiso 0.25 1 calc R U P C 2
H14E H 0.102590 0.120783 0.512315 0.058 Uiso 0.25 1 calc R U P C 2
H14R H 0.081034 0.035569 0.401149 0.058 Uiso 0.25 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N7 2.1204(14) . ?
Mn1 N4 2.1844(14) . ?
Mn1 N2 2.2178(13) . ?
Mn1 N6 2.2933(15) 4_565 ?
Mn1 N1 2.3314(12) . ?
Mn1 N3 2.3652(13) . ?
N1 C9 1.3331(19) . ?
N1 C1 1.3694(18) . ?
N2 C10 1.267(2) . ?
N2 C11 1.4594(19) . ?
N3 C12' 1.385(7) . ?
N3 C13 1.464(3) . ?
N3 C14 1.480(3) . ?
N3 C13' 1.484(7) . ?
N3 C12 1.503(2) . ?
N3 C14' 1.529(8) . ?
N4 N5 1.1752(19) . ?
N5 N6 1.1687(19) . ?
N7 N8 1.195(2) . ?
N8 N9 1.163(2) . ?
C1 C2 1.417(2) . ?
C1 C6 1.422(2) . ?
C2 C3 1.376(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(2) . ?
C7 C8 1.366(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.479(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.507(3) . ?
C11 C12' 1.590(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14R 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
N7 Mn1 N4 94.84(6) . . ?
N7 Mn1 N2 167.22(5) . . ?
N4 Mn1 N2 96.00(5) . . ?
N7 Mn1 N6 87.71(6) . 4_565 ?
N4 Mn1 N6 174.44(6) . 4_565 ?
N2 Mn1 N6 82.10(5) . 4_565 ?
N7 Mn1 N1 115.02(5) . . ?
N4 Mn1 N1 87.97(5) . . ?
N2 Mn1 N1 72.18(5) . . ?
N6 Mn1 N1 86.47(5) 4_565 . ?
N7 Mn1 N3 98.03(5) . . ?
N4 Mn1 N3 95.82(5) . . ?
N2 Mn1 N3 74.15(5) . . ?
N6 Mn1 N3 88.70(5) 4_565 . ?
N1 Mn1 N3 146.32(5) . . ?
C9 N1 C1 117.76(12) . . ?
C9 N1 Mn1 113.18(9) . . ?
C1 N1 Mn1 129.05(10) . . ?
C10 N2 C11 121.80(13) . . ?
C10 N2 Mn1 118.40(10) . . ?
C11 N2 Mn1 118.98(10) . . ?
C13 N3 C14 108.89(16) . . ?
C12' N3 C13' 116.2(4) . . ?
C13 N3 C12 108.13(15) . . ?
C14 N3 C12 109.02(15) . . ?
C12' N3 C14' 111.8(5) . . ?
C13' N3 C14' 106.3(5) . . ?
C12' N3 Mn1 106.3(3) . . ?
C13 N3 Mn1 112.48(11) . . ?
C14 N3 Mn1 112.11(11) . . ?
C13' N3 Mn1 108.4(3) . . ?
C12 N3 Mn1 106.06(11) . . ?
C14' N3 Mn1 107.5(3) . . ?
N5 N4 Mn1 143.86(11) . . ?
N6 N5 N4 178.11(17) . . ?
N5 N6 Mn1 142.12(13) . 4_566 ?
N8 N7 Mn1 125.92(11) . . ?
N9 N8 N7 177.58(17) . . ?
N1 C1 C2 118.71(13) . . ?
N1 C1 C6 121.93(13) . . ?
C2 C1 C6 119.31(13) . . ?
C3 C2 C1 119.69(14) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.09(15) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.15(14) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.44(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 122.67(14) . . ?
C7 C6 C1 117.99(13) . . ?
C5 C6 C1 119.29(14) . . ?
C8 C7 C6 119.63(14) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.84(14) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 123.80(14) . . ?
N1 C9 C10 116.69(13) . . ?
C8 C9 C10 119.46(13) . . ?
N2 C10 C9 118.35(14) . . ?
N2 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C12 108.19(14) . . ?
N2 C11 C12' 105.2(3) . . ?
N2 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N2 C11 H11C 110.7 . . ?
C12' C11 H11C 110.7 . . ?
N2 C11 H11D 110.7 . . ?
C12' C11 H11D 110.7 . . ?
H11C C11 H11D 108.8 . . ?
N3 C12 C11 111.56(14) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C13' H13D 109.5 . . ?
N3 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
N3 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
N3 C12' C11 113.3(4) . . ?
N3 C12' H12C 108.9 . . ?
C11 C12' H12C 108.9 . . ?
N3 C12' H12D 108.9 . . ?
C11 C12' H12D 108.9 . . ?
H12C C12' H12D 107.7 . . ?
N3 C14' H14D 109.5 . . ?
N3 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
N3 C14' H14R 109.5 . . ?
H14D C14' H14R 109.5 . . ?
H14E C14' H14R 109.5 . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
