# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_exp_6567
_database_code_depnum_ccdc_archive 'CCDC 1899697'
_audit_update_record             
;
2021-04-20 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-09
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.02.10 svn.rb'16c95d35' for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H76 Mn2 N8 O3, 2(Cl O4), 4(C2 H3 N)'
_chemical_formula_sum            'C74 H88 Cl2 Mn2 N12 O11'
_chemical_formula_weight         1502.34
_exptl_crystal_recrystallization_method 
'dichloromethane methanol and acetonitrile mixture'
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_diffrn_ambient_temperature      100.00(13)
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6558(11)
_cell_length_b                   12.3631(9)
_cell_length_c                   13.9426(9)
_cell_angle_alpha                71.247(6)
_cell_angle_beta                 78.540(7)
_cell_angle_gamma                82.261(7)
_cell_volume                     1859.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3919
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      27.8210
_cell_measurement_theta_min      3.0750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.172
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5312
_reflns_number_total             6557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.5162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O6) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Rigid body (RIGU) restrains
 O4, Cl1, O5, O3, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1A, O4A, O5A, O3A, O6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Cl1(0.75) O4(0.75) O5(0.75) O3(0.75) O6(0.75) Cl1A(0.25) O4A(0.25)
 O5A(0.25) O3A(0.25) O6A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C28(H28A,H28B)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C33(H33), C27(H27), C24(H24), C26(H26), C30(H30), C31(H31),
 C16(H16), C4(H4), C19(H19), C32(H32), C18(H18), C17(H17)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58049(3) 0.38835(3) 0.07964(3) 0.01242(11) Uani 1 1 d . . . . .
Cl1 Cl 1.0229(2) 0.73149(18) 0.32407(18) 0.0213(4) Uani 0.75 1 d . U P A 1
O2 O 0.500000 0.500000 0.000000 0.0140(5) Uani 1 2 d S . P . .
O1 O 0.47878(14) 0.38420(14) 0.21275(11) 0.0145(4) Uani 1 1 d . . . . .
N1 N 0.65654(17) 0.25425(17) 0.17070(14) 0.0136(4) Uani 1 1 d . . . . .
N3 N 0.69210(17) 0.51247(17) 0.10111(14) 0.0146(4) Uani 1 1 d . . . . .
N4 N 0.54311(18) 0.27656(17) -0.00069(14) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.73449(17) 0.40146(17) -0.04203(14) 0.0138(4) Uani 1 1 d . . . . .
O4 O 1.1111(5) 0.7989(4) 0.2532(5) 0.0308(11) Uani 0.75 1 d . U P A 1
C25 C 0.8378(2) 0.6717(2) 0.10130(19) 0.0188(6) Uani 1 1 d . . . . .
H25 H 0.886756 0.725226 0.101413 0.023 Uiso 1 1 calc R U . . .
C23 C 0.7705(2) 0.5584(2) 0.01767(17) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.5194(2) 0.3137(2) 0.29310(17) 0.0139(5) Uani 1 1 d . . . . .
C1 C 0.6212(2) 0.2390(2) 0.27299(17) 0.0142(5) Uani 1 1 d . . . . .
C6 C 0.6741(2) 0.1623(2) 0.35371(17) 0.0149(5) Uani 1 1 d . . . . .
H6 H 0.739948 0.114930 0.339240 0.018 Uiso 1 1 calc R U . . .
C29 C 0.6129(2) 0.2842(2) -0.09110(18) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.4695(2) 0.3058(2) 0.39725(18) 0.0153(5) Uani 1 1 d . . . . .
C20 C 0.8067(2) 0.2004(2) 0.04360(17) 0.0147(5) Uani 1 1 d . . . . .
C33 C 0.4572(2) 0.2049(2) 0.03062(19) 0.0192(6) Uani 1 1 d . . . . .
H33 H 0.409047 0.199411 0.093522 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7255(2) 0.1673(2) 0.13468(17) 0.0147(5) Uani 1 1 d . . . . .
C27 C 0.6864(2) 0.5465(2) 0.18417(18) 0.0185(6) Uani 1 1 d . . . . .
H27 H 0.632218 0.515244 0.242214 0.022 Uiso 1 1 calc R U . . .
C22 C 0.7677(2) 0.5205(2) -0.07421(18) 0.0160(5) Uani 1 1 d . . . . .
H22A H 0.711556 0.570836 -0.114451 0.019 Uiso 1 1 calc R U . . .
H22B H 0.844407 0.526073 -0.117166 0.019 Uiso 1 1 calc R U . . .
C24 C 0.8450(2) 0.6373(2) 0.01506(19) 0.0178(5) Uani 1 1 d . . . . .
H24 H 0.899120 0.666804 -0.043594 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6837(2) 0.0788(2) 0.54456(18) 0.0190(6) Uani 1 1 d . . . . .
C21 C 0.8353(2) 0.3228(2) -0.00452(18) 0.0166(5) Uani 1 1 d . . . . .
H21A H 0.862319 0.348365 0.045473 0.020 Uiso 1 1 calc R U . . .
H21B H 0.899234 0.327204 -0.061743 0.020 Uiso 1 1 calc R U . . .
C26 C 0.7565(2) 0.6252(2) 0.18767(19) 0.0199(6) Uani 1 1 d . . . . .
H26 H 0.749770 0.647022 0.246611 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3583(2) 0.3799(2) 0.42299(18) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.3843(2) 0.5067(2) 0.38193(19) 0.0228(6) Uani 1 1 d . . . . .
H8A H 0.312652 0.553639 0.390399 0.034 Uiso 1 1 calc R U . . .
H8B H 0.417613 0.525302 0.310384 0.034 Uiso 1 1 calc R U . . .
H8C H 0.438735 0.520440 0.419333 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2578(2) 0.3587(2) 0.37630(19) 0.0228(6) Uani 1 1 d . . . . .
H9A H 0.237698 0.280915 0.407976 0.034 Uiso 1 1 calc R U . . .
H9B H 0.282418 0.372128 0.303792 0.034 Uiso 1 1 calc R U . . .
H9C H 0.190607 0.409801 0.387965 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6292(2) 0.1569(2) 0.45335(18) 0.0156(5) Uani 1 1 d . . . . .
C30 C 0.6012(2) 0.2172(2) -0.15090(19) 0.0214(6) Uani 1 1 d . . . . .
H30 H 0.652546 0.221359 -0.212027 0.026 Uiso 1 1 calc R U . . .
C31 C 0.5123(2) 0.1444(2) -0.1184(2) 0.0255(6) Uani 1 1 d . . . . .
H31 H 0.502720 0.099159 -0.157670 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7041(2) 0.0525(2) 0.18051(18) 0.0174(5) Uani 1 1 d . . . . .
H16 H 0.650174 0.030765 0.240854 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6992(2) 0.3749(2) -0.12780(17) 0.0159(5) Uani 1 1 d . . . . .
H28A H 0.768470 0.349153 -0.168537 0.019 Uiso 1 1 calc R U . . .
H28B H 0.664345 0.444150 -0.171697 0.019 Uiso 1 1 calc R U . . .
N6 N 0.0562(2) 0.6597(2) 0.78848(19) 0.0398(7) Uani 1 1 d . . . . .
O5 O 0.9700(2) 0.7848(2) 0.40080(19) 0.0360(7) Uani 0.75 1 d . U P A 1
C4 C 0.5259(2) 0.2289(2) 0.47161(18) 0.0174(5) Uani 1 1 d . . . . .
H4 H 0.494241 0.223115 0.539627 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8627(2) 0.1167(2) -0.00067(18) 0.0183(6) Uani 1 1 d . . . . .
H19 H 0.915332 0.137591 -0.061909 0.022 Uiso 1 1 calc R U . . .
C32 C 0.4372(2) 0.1389(2) -0.0268(2) 0.0227(6) Uani 1 1 d . . . . .
H32 H 0.375037 0.092022 -0.004607 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8404(2) 0.0023(2) 0.04600(19) 0.0218(6) Uani 1 1 d . . . . .
H18 H 0.878083 -0.052902 0.015876 0.026 Uiso 1 1 calc R U . . .
C37 C 0.0707(3) 0.6366(2) 0.7147(2) 0.0285(7) Uani 1 1 d . . . . .
C17 C 0.7626(2) -0.0297(2) 0.13669(19) 0.0201(6) Uani 1 1 d . . . . .
H17 H 0.749447 -0.106534 0.168559 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3165(2) 0.3518(2) 0.53925(19) 0.0280(7) Uani 1 1 d . . . . .
H10A H 0.302193 0.272116 0.567753 0.042 Uiso 1 1 calc R U . . .
H10B H 0.245306 0.397615 0.552169 0.042 Uiso 1 1 calc R U . . .
H10C H 0.375791 0.367941 0.570549 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7176(3) 0.1525(3) 0.6034(2) 0.0325(7) Uani 1 1 d . . . . .
H13A H 0.777316 0.201013 0.560209 0.049 Uiso 1 1 calc R U . . .
H13B H 0.746818 0.103495 0.663794 0.049 Uiso 1 1 calc R U . . .
H13C H 0.649745 0.198829 0.623069 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7933(3) 0.0084(3) 0.5125(2) 0.0371(8) Uani 1 1 d . . . . .
H12A H 0.774316 -0.036775 0.474088 0.056 Uiso 1 1 calc R U . . .
H12B H 0.822622 -0.041199 0.572609 0.056 Uiso 1 1 calc R U . . .
H12C H 0.852186 0.058798 0.470667 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5940(3) -0.0033(3) 0.6167(2) 0.0353(7) Uani 1 1 d . . . . .
H14A H 0.525680 0.040028 0.640039 0.053 Uiso 1 1 calc R U . . .
H14B H 0.628086 -0.051783 0.674630 0.053 Uiso 1 1 calc R U . . .
H14C H 0.572110 -0.049572 0.580592 0.053 Uiso 1 1 calc R U . . .
C34 C 0.0041(3) 0.0510(3) 0.2424(2) 0.0361(7) Uani 1 1 d . . . . .
H34A H -0.046358 0.118099 0.246444 0.054 Uiso 1 1 calc R U . . .
H34B H -0.000253 -0.004075 0.309438 0.054 Uiso 1 1 calc R U . . .
H34C H -0.020630 0.018479 0.196606 0.054 Uiso 1 1 calc R U . . .
C35 C 0.1228(3) 0.0818(3) 0.2045(2) 0.0347(7) Uani 1 1 d . . . . .
C36 C 0.0889(3) 0.6070(3) 0.6189(2) 0.0449(9) Uani 1 1 d . . . . .
H36A H 0.060592 0.533243 0.632360 0.067 Uiso 1 1 calc R U . . .
H36B H 0.171128 0.604752 0.591219 0.067 Uiso 1 1 calc R U . . .
H36C H 0.046883 0.663546 0.570411 0.067 Uiso 1 1 calc R U . . .
N5 N 0.2157(3) 0.1059(3) 0.1741(2) 0.0670(10) Uani 1 1 d . . . . .
O3 O 1.0752(4) 0.6216(3) 0.3750(3) 0.0654(10) Uani 0.75 1 d . U P A 1
O6 O 0.9357(4) 0.7199(5) 0.2699(3) 0.0715(13) Uani 0.75 1 d . U P A 1
Cl1A Cl 1.0125(8) 0.7061(7) 0.3081(6) 0.0388(17) Uani 0.25 1 d . U P B 2
O4A O 1.1235(18) 0.7640(15) 0.2774(16) 0.041(4) Uani 0.25 1 d . . P B 2
O5A O 0.9233(10) 0.7841(8) 0.2660(10) 0.044(3) Uani 0.25 1 d . . P B 2
O3A O 0.9922(11) 0.6611(14) 0.4130(8) 0.089(4) Uani 0.25 1 d . . P B 2
O6A O 1.0319(8) 0.6140(8) 0.2658(8) 0.048(2) Uani 0.25 1 d . . P B 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 O2 1.7602(4) . y
Mn1 O1 1.9833(15) . y
Mn1 N1 1.961(2) . y
Mn1 N3 2.264(2) . y
Mn1 N4 2.1693(19) . y
Mn1 N2 2.1949(19) . y
Cl1 O4 1.423(5) . ?
Cl1 O5 1.429(3) . ?
Cl1 O3 1.433(4) . ?
Cl1 O6 1.428(4) . ?
O1 C2 1.308(3) . ?
N1 C1 1.362(3) . ?
N1 C15 1.417(3) . ?
N3 C23 1.343(3) . ?
N3 C27 1.341(3) . ?
N4 C29 1.340(3) . ?
N4 C33 1.340(3) . ?
N2 C22 1.476(3) . ?
N2 C21 1.487(3) . ?
N2 C28 1.481(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.384(3) . ?
C25 C26 1.388(3) . ?
C23 C22 1.506(3) . ?
C23 C24 1.378(3) . ?
C2 C1 1.441(3) . ?
C2 C3 1.430(3) . ?
C1 C6 1.407(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.367(3) . ?
C29 C30 1.385(3) . ?
C29 C28 1.504(3) . ?
C3 C7 1.535(3) . ?
C3 C4 1.370(3) . ?
C20 C15 1.403(3) . ?
C20 C21 1.498(3) . ?
C20 C19 1.396(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.381(3) . ?
C15 C16 1.391(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.370(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 H24 0.9300 . ?
C11 C5 1.523(3) . ?
C11 C13 1.537(3) . ?
C11 C12 1.521(4) . ?
C11 C14 1.532(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C26 H26 0.9300 . ?
C7 C8 1.535(4) . ?
C7 C9 1.536(4) . ?
C7 C10 1.535(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 C4 1.429(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N6 C37 1.130(3) . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.390(4) . ?
C32 H32 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.377(4) . ?
C37 C36 1.464(4) . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C35 1.436(4) . ?
C35 N5 1.124(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Cl1A O4A 1.48(2) . ?
Cl1A O5A 1.401(15) . ?
Cl1A O3A 1.372(13) . ?
Cl1A O6A 1.416(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 97.83(5) . . y
O2 Mn1 N1 174.06(6) . . y
O2 Mn1 N3 92.08(5) . . y
O2 Mn1 N4 87.91(6) . . y
O2 Mn1 N2 92.28(6) . . y
O1 Mn1 N3 89.99(7) . . y
O1 Mn1 N4 117.26(7) . . y
O1 Mn1 N2 161.86(7) . . y
N1 Mn1 O1 80.13(7) . . y
N1 Mn1 N3 93.50(8) . . y
N1 Mn1 N4 88.10(8) . . y
N1 Mn1 N2 91.18(8) . . y
N4 Mn1 N3 152.50(7) . . y
N4 Mn1 N2 77.96(7) . . y
N2 Mn1 N3 74.57(7) . . y
O4 Cl1 O5 110.2(3) . . ?
O4 Cl1 O3 109.5(3) . . ?
O4 Cl1 O6 109.1(4) . . ?
O5 Cl1 O3 107.6(2) . . ?
O6 Cl1 O5 109.7(3) . . ?
O6 Cl1 O3 110.8(3) . . ?
Mn1 O2 Mn1 180.00(2) . 2_665 ?
C2 O1 Mn1 114.37(14) . . ?
C1 N1 Mn1 115.21(15) . . ?
C1 N1 C15 121.2(2) . . ?
C15 N1 Mn1 122.49(15) . . ?
C23 N3 Mn1 113.97(15) . . ?
C27 N3 Mn1 128.12(16) . . ?
C27 N3 C23 117.9(2) . . ?
C29 N4 Mn1 114.92(16) . . ?
C33 N4 Mn1 126.29(16) . . ?
C33 N4 C29 118.8(2) . . ?
C22 N2 Mn1 106.90(13) . . ?
C22 N2 C21 108.80(19) . . ?
C22 N2 C28 110.89(18) . . ?
C21 N2 Mn1 111.64(14) . . ?
C28 N2 Mn1 107.50(14) . . ?
C28 N2 C21 111.05(18) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
N3 C23 C22 114.9(2) . . ?
N3 C23 C24 122.6(2) . . ?
C24 C23 C22 122.5(2) . . ?
O1 C2 C1 116.39(19) . . ?
O1 C2 C3 124.7(2) . . ?
C3 C2 C1 118.9(2) . . ?
N1 C1 C2 112.2(2) . . ?
N1 C1 C6 126.7(2) . . ?
C6 C1 C2 121.1(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
N4 C29 C30 121.8(2) . . ?
N4 C29 C28 116.5(2) . . ?
C30 C29 C28 121.5(2) . . ?
C2 C3 C7 121.0(2) . . ?
C4 C3 C2 116.5(2) . . ?
C4 C3 C7 122.4(2) . . ?
C15 C20 C21 121.0(2) . . ?
C19 C20 C15 118.8(2) . . ?
C19 C20 C21 120.2(2) . . ?
N4 C33 H33 118.7 . . ?
N4 C33 C32 122.6(2) . . ?
C32 C33 H33 118.7 . . ?
C20 C15 N1 118.3(2) . . ?
C16 C15 N1 121.2(2) . . ?
C16 C15 C20 120.0(2) . . ?
N3 C27 H27 118.4 . . ?
N3 C27 C26 123.2(2) . . ?
C26 C27 H27 118.4 . . ?
N2 C22 C23 110.88(19) . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C25 C24 H24 120.6 . . ?
C23 C24 C25 118.8(2) . . ?
C23 C24 H24 120.6 . . ?
C5 C11 C13 109.0(2) . . ?
C5 C11 C14 109.5(2) . . ?
C12 C11 C5 112.7(2) . . ?
C12 C11 C13 108.2(2) . . ?
C12 C11 C14 108.5(2) . . ?
C14 C11 C13 108.8(2) . . ?
N2 C21 C20 113.6(2) . . ?
N2 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 H26 120.7 . . ?
C3 C7 C9 110.0(2) . . ?
C8 C7 C3 109.4(2) . . ?
C8 C7 C9 110.8(2) . . ?
C10 C7 C3 111.9(2) . . ?
C10 C7 C8 107.4(2) . . ?
C10 C7 C9 107.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C5 C11 123.4(2) . . ?
C6 C5 C4 117.6(2) . . ?
C4 C5 C11 119.0(2) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.9(2) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
N2 C28 C29 112.49(19) . . ?
N2 C28 H28A 109.1 . . ?
N2 C28 H28B 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C3 C4 C5 125.4(2) . . ?
C3 C4 H4 117.3 . . ?
C5 C4 H4 117.3 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C33 C32 C31 118.1(2) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
N6 C37 C36 179.7(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N5 C35 C34 179.4(4) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5A Cl1A O4A 108.7(10) . . ?
O5A Cl1A O6A 109.8(8) . . ?
O3A Cl1A O4A 108.3(11) . . ?
O3A Cl1A O5A 115.2(11) . . ?
O3A Cl1A O6A 107.9(10) . . ?
O6A Cl1A O4A 106.5(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C2 C1 -8.4(3) . . . . ?
Mn1 O1 C2 C3 172.12(18) . . . . ?
Mn1 N1 C1 C2 10.5(2) . . . . ?
Mn1 N1 C1 C6 -168.82(19) . . . . ?
Mn1 N1 C15 C20 44.6(3) . . . . ?
Mn1 N1 C15 C16 -127.6(2) . . . . ?
Mn1 N3 C23 C22 1.1(3) . . . . ?
Mn1 N3 C23 C24 178.85(19) . . . . ?
Mn1 N3 C27 C26 -177.99(19) . . . . ?
Mn1 N4 C29 C30 179.07(19) . . . . ?
Mn1 N4 C29 C28 -5.0(3) . . . . ?
Mn1 N4 C33 C32 178.06(19) . . . . ?
Mn1 N2 C22 C23 47.2(2) . . . . ?
Mn1 N2 C21 C20 54.4(2) . . . . ?
Mn1 N2 C28 C29 -35.5(2) . . . . ?
O1 C2 C1 N1 -1.2(3) . . . . ?
O1 C2 C1 C6 178.1(2) . . . . ?
O1 C2 C3 C7 1.9(4) . . . . ?
O1 C2 C3 C4 -178.3(2) . . . . ?
N1 C1 C6 C5 179.5(2) . . . . ?
N1 C15 C16 C17 172.1(2) . . . . ?
N3 C23 C22 N2 -32.6(3) . . . . ?
N3 C23 C24 C25 -0.8(4) . . . . ?
N3 C27 C26 C25 -0.3(4) . . . . ?
N4 C29 C30 C31 2.8(4) . . . . ?
N4 C29 C28 N2 28.2(3) . . . . ?
N4 C33 C32 C31 2.5(4) . . . . ?
C23 N3 C27 C26 -0.1(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C3 C7 C8 -64.6(3) . . . . ?
C2 C3 C7 C9 57.3(3) . . . . ?
C2 C3 C7 C10 176.5(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C1 N1 C15 C20 -147.9(2) . . . . ?
C1 N1 C15 C16 39.9(3) . . . . ?
C1 C2 C3 C7 -177.6(2) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C1 C6 C5 C11 -178.0(2) . . . . ?
C1 C6 C5 C4 1.9(3) . . . . ?
C6 C5 C4 C3 -2.0(4) . . . . ?
C29 N4 C33 C32 -0.3(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C3 C2 C1 N1 178.2(2) . . . . ?
C3 C2 C1 C6 -2.4(3) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
C20 C19 C18 C17 0.0(4) . . . . ?
C33 N4 C29 C30 -2.4(4) . . . . ?
C33 N4 C29 C28 173.6(2) . . . . ?
C15 N1 C1 C2 -157.9(2) . . . . ?
C15 N1 C1 C6 22.8(4) . . . . ?
C15 C20 C21 N2 -65.1(3) . . . . ?
C15 C20 C19 C18 -1.5(4) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C27 N3 C23 C22 -177.0(2) . . . . ?
C27 N3 C23 C24 0.7(4) . . . . ?
C22 N2 C21 C20 172.14(18) . . . . ?
C22 N2 C28 C29 -152.0(2) . . . . ?
C22 C23 C24 C25 176.7(2) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C24 C23 C22 N2 149.7(2) . . . . ?
C11 C5 C4 C3 177.9(2) . . . . ?
C21 N2 C22 C23 -73.5(2) . . . . ?
C21 N2 C28 C29 86.9(2) . . . . ?
C21 C20 C15 N1 10.6(3) . . . . ?
C21 C20 C15 C16 -177.2(2) . . . . ?
C21 C20 C19 C18 177.2(2) . . . . ?
C26 C25 C24 C23 0.4(4) . . . . ?
C7 C3 C4 C5 179.7(2) . . . . ?
C30 C29 C28 N2 -155.9(2) . . . . ?
C30 C31 C32 C33 -2.1(4) . . . . ?
C28 N2 C22 C23 164.1(2) . . . . ?
C28 N2 C21 C20 -65.6(2) . . . . ?
C28 C29 C30 C31 -173.0(2) . . . . ?
C4 C3 C7 C8 115.6(3) . . . . ?
C4 C3 C7 C9 -122.5(3) . . . . ?
C4 C3 C7 C10 -3.3(3) . . . . ?
C19 C20 C15 N1 -170.8(2) . . . . ?
C19 C20 C15 C16 1.5(4) . . . . ?
C19 C20 C21 N2 116.2(2) . . . . ?
C19 C18 C17 C16 1.6(4) . . . . ?
C13 C11 C5 C6 120.5(3) . . . . ?
C13 C11 C5 C4 -59.4(3) . . . . ?
C12 C11 C5 C6 0.3(4) . . . . ?
C12 C11 C5 C4 -179.6(2) . . . . ?
C14 C11 C5 C6 -120.6(3) . . . . ?
C14 C11 C5 C4 59.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

