# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1875099'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H88 Cl2 Mn2 N8'
_chemical_formula_weight         1270.30

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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                   12.2256(19)
_cell_length_b                   13.0137(19)
_cell_length_c                   13.2500(19)
_cell_angle_alpha                97.286(4)
_cell_angle_beta                 101.380(4)
_cell_angle_gamma                106.260(4)
_cell_volume                     1946.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.435
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24030
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7219
_reflns_number_gt                5078
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97

_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)+(0.0801P)²+3.8204P] 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         7219
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.90060(5) 0.01894(5) 0.15701(5) 0.01642(16) Uani 1 1 d . . . . .
Cl1 Cl 0.80662(11) 0.13275(9) 0.24722(9) 0.0345(3) Uani 1 1 d . . . . .
N1 N 0.7601(3) -0.1121(3) 0.1314(3) 0.0175(7) Uani 1 1 d . . . . .
N2 N 0.9797(3) -0.0331(3) 0.2778(3) 0.0195(7) Uani 1 1 d . . . . .
N3 N 1.0570(3) 0.1247(3) 0.1618(3) 0.0186(7) Uani 1 1 d . . . . .
N4 N 0.8370(3) 0.0460(3) 0.0162(2) 0.0162(7) Uani 1 1 d . . . . .
C1 C 0.6503(3) -0.1222(3) 0.0713(3) 0.0172(8) Uani 1 1 d . . . . .
C2 C 0.5644(3) -0.2169(3) 0.0882(3) 0.0213(9) Uani 1 1 d . . . . .
C3 C 0.6231(4) -0.2635(3) 0.1567(3) 0.0216(9) Uani 1 1 d . . . . .
C4 C 0.7440(4) -0.1949(3) 0.1878(3) 0.0198(9) Uani 1 1 d . . . . .
C5 C 0.8287(4) -0.2034(3) 0.2694(3) 0.0213(9) Uani 1 1 d . . . . .
H5 H 0.8113 -0.2690 0.2961 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9351(4) -0.1266(3) 0.3155(3) 0.0202(9) Uani 1 1 d . . . . .
C7 C 1.0126(4) -0.1263(3) 0.4122(3) 0.0228(9) Uani 1 1 d . . . . .
C8 C 1.1029(4) -0.0306(3) 0.4355(3) 0.0234(9) Uani 1 1 d . . . . .
C9 C 1.0840(4) 0.0255(3) 0.3497(3) 0.0219(9) Uani 1 1 d . . . . .
C10 C 1.1603(4) 0.1195(3) 0.3369(3) 0.0227(9) Uani 1 1 d . . . . .
H10 H 1.2254 0.1576 0.3944 0.027 Uiso 1 1 calc R U . . .
C11 C 1.1506(4) 0.1638(3) 0.2470(3) 0.0206(9) Uani 1 1 d . . . . .
C12 C 1.2409(4) 0.2506(3) 0.2257(3) 0.0231(9) Uani 1 1 d . . . . .
C13 C 1.2030(3) 0.2610(3) 0.1253(3) 0.0210(9) Uani 1 1 d . . . . .
C14 C 1.0865(3) 0.1827(3) 0.0863(3) 0.0186(9) Uani 1 1 d . . . . .
C15 C 1.0123(3) 0.1743(3) -0.0095(3) 0.0185(9) Uani 1 1 d . . . . .
H15 H 1.0449 0.2131 -0.0582 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8943(3) 0.1141(3) -0.0407(3) 0.0175(8) Uani 1 1 d . . . . .
C17 C 0.8121(4) 0.1226(3) -0.1306(3) 0.0190(9) Uani 1 1 d . . . . .
C18 C 0.7033(4) 0.0642(3) -0.1253(3) 0.0197(9) Uani 1 1 d . . . . .
C19 C 0.7190(3) 0.0158(3) -0.0321(3) 0.0169(8) Uani 1 1 d . . . . .
C20 C 0.6303(3) -0.0536(3) 0.0024(3) 0.0183(9) Uani 1 1 d . . . . .
C21 C 0.4361(4) -0.2642(3) 0.0308(3) 0.0252(10) Uani 1 1 d . . . . .
H21A H 0.4010 -0.2044 0.0272 0.030 Uiso 1 1 calc R U . . .
H21B H 0.3944 -0.3145 0.0710 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4181(4) -0.3256(4) -0.0798(4) 0.0338(11) Uani 1 1 d . . . . .
H22A H 0.3341 -0.3513 -0.1148 0.051 Uiso 1 1 calc R U . . .
H22B H 0.4474 -0.3883 -0.0765 0.051 Uiso 1 1 calc R U . . .
H22C H 0.4611 -0.2769 -0.1194 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5752(4) -0.3630(3) 0.1995(4) 0.0287(10) Uani 1 1 d . . . . .
H23A H 0.6361 -0.3995 0.2139 0.034 Uiso 1 1 calc R U . . .
H23B H 0.5070 -0.4145 0.1460 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5366(5) -0.3367(4) 0.3011(4) 0.0450(14) Uani 1 1 d . . . . .
H24A H 0.5063 -0.4043 0.3261 0.067 Uiso 1 1 calc R U . . .
H24B H 0.4748 -0.3023 0.2869 0.067 Uiso 1 1 calc R U . . .
H24C H 0.6041 -0.2868 0.3548 0.067 Uiso 1 1 calc R U . . .
C25 C 0.9928(4) -0.2165(4) 0.4737(3) 0.0261(10) Uani 1 1 d . . . . .
H25A H 0.9093 -0.2404 0.4765 0.031 Uiso 1 1 calc R U . . .
H25B H 1.0414 -0.1883 0.5465 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0236(5) -0.3139(4) 0.4259(4) 0.0413(13) Uani 1 1 d . . . . .
H26A H 1.0121 -0.3694 0.4697 0.062 Uiso 1 1 calc R U . . .
H26B H 1.1059 -0.2905 0.4220 0.062 Uiso 1 1 calc R U . . .
H26C H 0.9727 -0.3446 0.3552 0.062 Uiso 1 1 calc R U . . .
C27 C 1.2069(4) 0.0114(4) 0.5275(3) 0.0287(10) Uani 1 1 d . . . . .
H27A H 1.1849 -0.0184 0.5884 0.034 Uiso 1 1 calc R U . . .
H27B H 1.2277 0.0917 0.5456 0.034 Uiso 1 1 calc R U . . .
C28 C 1.3151(4) -0.0177(4) 0.5094(4) 0.0403(12) Uani 1 1 d . . . . .
H28A H 1.3817 0.0185 0.5700 0.060 Uiso 1 1 calc R U . . .
H28B H 1.3344 0.0067 0.4462 0.060 Uiso 1 1 calc R U . . .
H28C H 1.2987 -0.0969 0.5003 0.060 Uiso 1 1 calc R U . . .
C29 C 1.3540(4) 0.3168(4) 0.3051(4) 0.0295(10) Uani 1 1 d . . . . .
H29A H 1.3886 0.2664 0.3402 0.035 Uiso 1 1 calc R U . . .
H29B H 1.4103 0.3556 0.2676 0.035 Uiso 1 1 calc R U . . .
C30 C 1.3384(4) 0.3987(4) 0.3872(4) 0.0403(13) Uani 1 1 d . . . . .
H30A H 1.4146 0.4384 0.4360 0.060 Uiso 1 1 calc R U . . .
H30B H 1.2841 0.3609 0.4258 0.060 Uiso 1 1 calc R U . . .
H30C H 1.3063 0.4503 0.3533 0.060 Uiso 1 1 calc R U . . .
C31 C 1.2622(4) 0.3407(3) 0.0667(4) 0.0264(10) Uani 1 1 d . . . . .
H31A H 1.2394 0.3070 -0.0088 0.032 Uiso 1 1 calc R U . . .
H31B H 1.3483 0.3574 0.0914 0.032 Uiso 1 1 calc R U . . .
C32 C 1.2319(5) 0.4470(4) 0.0798(4) 0.0387(12) Uani 1 1 d . . . . .
H32A H 1.2744 0.4968 0.0407 0.058 Uiso 1 1 calc R U . . .
H32B H 1.2546 0.4810 0.1543 0.058 Uiso 1 1 calc R U . . .
H32C H 1.1471 0.4315 0.0527 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8428(4) 0.1912(3) -0.2101(3) 0.0218(9) Uani 1 1 d . . . . .
H33A H 0.7957 0.1509 -0.2810 0.026 Uiso 1 1 calc R U . . .
H33B H 0.9269 0.2047 -0.2093 0.026 Uiso 1 1 calc R U . . .
C34 C 0.8196(5) 0.3003(4) -0.1878(4) 0.0353(12) Uani 1 1 d . . . . .
H34A H 0.8417 0.3433 -0.2403 0.053 Uiso 1 1 calc R U . . .
H34B H 0.8662 0.3403 -0.1177 0.053 Uiso 1 1 calc R U . . .
H34C H 0.7359 0.2871 -0.1910 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5921(4) 0.0417(3) -0.2079(3) 0.0229(9) Uani 1 1 d . . . . .
H35A H 0.6050 0.0934 -0.2563 0.027 Uiso 1 1 calc R U . . .
H35B H 0.5299 0.0533 -0.1743 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5518(4) -0.0746(4) -0.2698(4) 0.0331(11) Uani 1 1 d . . . . .
H36A H 0.4786 -0.0872 -0.3227 0.050 Uiso 1 1 calc R U . . .
H36B H 0.5384 -0.1259 -0.2221 0.050 Uiso 1 1 calc R U . . .
H36C H 0.6124 -0.0857 -0.3047 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5106(3) -0.0415(3) -0.0264(3) 0.0213(9) Uani 1 1 d . . . . .
H37A H 0.4508 -0.0923 -0.0816 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
Mn1 N4 1.988(3) . ?
Mn1 N1 1.990(3) . ?
Mn1 N2 1.996(3) . ?
Mn1 N3 2.003(3) . ?
Mn1 Cl1 2.4471(13) . ?
N1 C4 1.379(5) . ?
N1 C1 1.379(5) . ?
N2 C9 1.381(5) . ?
N2 C6 1.385(5) . ?
N3 C11 1.364(5) . ?
N3 C14 1.372(5) . ?
N4 C16 1.370(5) . ?
N4 C19 1.378(5) . ?
C1 C20 1.390(5) . ?
C1 C2 1.452(5) . ?
C2 C3 1.354(6) . ?
C2 C21 1.513(6) . ?
C3 C4 1.441(6) . ?
C3 C23 1.495(6) . ?
C4 C5 1.380(6) . ?
C5 C6 1.367(6) . ?
C6 C7 1.434(6) . ?
C7 C8 1.366(6) . ?
C7 C25 1.504(6) . ?
C8 C9 1.442(6) . ?
C8 C27 1.494(6) . ?
C9 C10 1.368(6) . ?
C10 C11 1.387(6) . ?
C11 C12 1.441(6) . ?
C12 C13 1.358(6) . ?
C12 C29 1.513(6) . ?
C13 C14 1.448(6) . ?
C13 C31 1.486(6) . ?
C14 C15 1.378(6) . ?
C15 C16 1.384(6) . ?
C16 C17 1.435(6) . ?
C17 C18 1.356(6) . ?
C17 C33 1.502(5) . ?
C18 C19 1.459(5) . ?
C18 C35 1.496(6) . ?
C19 C20 1.398(6) . ?
C20 C37 1.495(5) . ?
C21 C22 1.521(6) . ?
C23 C24 1.541(7) . ?
C25 C26 1.519(7) . ?
C27 C28 1.527(7) . ?
C29 C30 1.503(7) . ?
C31 C32 1.528(6) . ?
C33 C34 1.529(6) . ?
C35 C36 1.521(6) . ?
C37 C37 1.327(8) 2_655 ?

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
N4 Mn1 N1 88.63(13) . . ?
N4 Mn1 N2 165.73(13) . . ?
N1 Mn1 N2 89.85(13) . . ?
N4 Mn1 N3 89.60(13) . . ?
N1 Mn1 N3 165.44(13) . . ?
N2 Mn1 N3 88.31(13) . . ?
N4 Mn1 Cl1 93.80(10) . . ?
N1 Mn1 Cl1 91.69(10) . . ?
N2 Mn1 Cl1 100.42(10) . . ?
N3 Mn1 Cl1 102.84(10) . . ?
C4 N1 C1 106.2(3) . . ?
C4 N1 Mn1 127.4(3) . . ?
C1 N1 Mn1 124.6(3) . . ?
C9 N2 C6 105.8(3) . . ?
C9 N2 Mn1 126.0(3) . . ?
C6 N2 Mn1 127.7(3) . . ?
C11 N3 C14 106.3(3) . . ?
C11 N3 Mn1 126.0(3) . . ?
C14 N3 Mn1 127.3(3) . . ?
C16 N4 C19 106.3(3) . . ?
C16 N4 Mn1 128.2(3) . . ?
C19 N4 Mn1 124.2(3) . . ?
N1 C1 C20 123.5(4) . . ?
N1 C1 C2 109.4(3) . . ?
C20 C1 C2 127.0(4) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 C21 125.3(4) . . ?
C1 C2 C21 127.1(4) . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 C23 128.4(4) . . ?
C4 C3 C23 124.5(4) . . ?
N1 C4 C5 124.5(4) . . ?
N1 C4 C3 110.0(3) . . ?
C5 C4 C3 125.2(4) . . ?
C6 C5 C4 126.3(4) . . ?
C5 C6 N2 123.9(4) . . ?
C5 C6 C7 125.8(4) . . ?
N2 C6 C7 110.2(4) . . ?
C8 C7 C6 107.1(4) . . ?
C8 C7 C25 128.4(4) . . ?
C6 C7 C25 124.5(4) . . ?
C7 C8 C9 106.8(4) . . ?
C7 C8 C27 129.2(4) . . ?
C9 C8 C27 123.9(4) . . ?
C10 C9 N2 124.2(4) . . ?
C10 C9 C8 125.7(4) . . ?
N2 C9 C8 110.0(4) . . ?
C9 C10 C11 125.4(4) . . ?
N3 C11 C10 124.3(4) . . ?
N3 C11 C12 110.0(3) . . ?
C10 C11 C12 125.4(4) . . ?
C13 C12 C11 107.3(4) . . ?
C13 C12 C29 128.5(4) . . ?
C11 C12 C29 124.3(4) . . ?
C12 C13 C14 106.2(4) . . ?
C12 C13 C31 128.4(4) . . ?
C14 C13 C31 125.3(4) . . ?
N3 C14 C15 124.9(4) . . ?
N3 C14 C13 110.2(3) . . ?
C15 C14 C13 124.7(4) . . ?
C14 C15 C16 125.5(4) . . ?
N4 C16 C15 124.2(4) . . ?
N4 C16 C17 110.2(3) . . ?
C15 C16 C17 125.2(4) . . ?
C18 C17 C16 107.4(3) . . ?
C18 C17 C33 127.2(4) . . ?
C16 C17 C33 125.3(4) . . ?
C17 C18 C19 106.5(4) . . ?
C17 C18 C35 125.7(4) . . ?
C19 C18 C35 127.2(4) . . ?
N4 C19 C20 124.3(3) . . ?
N4 C19 C18 109.4(3) . . ?
C20 C19 C18 126.3(4) . . ?
C1 C20 C19 123.7(4) . . ?
C1 C20 C37 118.9(4) . . ?
C19 C20 C37 116.9(3) . . ?
C2 C21 C22 112.6(4) . . ?
C3 C23 C24 112.6(4) . . ?
C7 C25 C26 112.2(4) . . ?
C8 C27 C28 114.1(4) . . ?
C30 C29 C12 113.7(4) . . ?
C13 C31 C32 113.1(4) . . ?
C17 C33 C34 111.6(3) . . ?
C18 C35 C36 111.4(3) . . ?
C37 C37 C20 118.9(5) 2_655 . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1875101'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H90 Cl2 Mn2 N8 O2'
_chemical_formula_weight         1316.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.777(5)
_cell_length_b                   20.110(5)
_cell_length_c                   22.102(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.147(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     6558(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.521
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79458
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_av_R_equivalents  0.1981
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.451
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12183
_reflns_number_gt                6615
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97

_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)+(0.0339P)²+11.1128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12183
_refine_ls_number_parameters     818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.11159(5) 0.41820(4) 0.68014(3) 0.01259(19) Uani 1 1 d . . . . .
Mn2 Mn 0.14835(5) 0.22844(4) 0.68733(3) 0.01212(19) Uani 1 1 d . . . . .
O1 O 0.1580(2) 0.32779(15) 0.70526(13) 0.0160(8) Uani 1 1 d . . . . .
H1 H 0.1893 0.3366 0.7442 0.050 Uiso 1 1 d . . . . .
O2 O -0.0788(2) 0.24504(17) 0.82240(15) 0.0253(9) Uani 1 1 d . . . . .
N1 N 0.1133(2) 0.40049(18) 0.59200(16) 0.0116(9) Uani 1 1 d . . . . .
N2 N -0.0196(2) 0.39588(19) 0.67864(17) 0.0143(10) Uani 1 1 d . . . . .
N3 N 0.0990(2) 0.46164(19) 0.76079(16) 0.0126(9) Uani 1 1 d . . . . .
N4 N 0.2336(2) 0.45970(18) 0.67506(16) 0.0111(9) Uani 1 1 d . . . . .
N101 N 0.2825(2) 0.21969(18) 0.69176(16) 0.0138(9) Uani 1 1 d . . . . .
N102 N 0.1453(2) 0.20454(18) 0.77484(16) 0.0126(9) Uani 1 1 d . . . . .
N103 N 0.0158(2) 0.20813(18) 0.68024(17) 0.0147(10) Uani 1 1 d . . . . .
N104 N 0.1554(2) 0.22209(18) 0.59765(16) 0.0127(9) Uani 1 1 d . . . . .
C1 C 0.1895(3) 0.3973(2) 0.5585(2) 0.0135(11) Uani 1 1 d . . . . .
C2 C 0.1616(3) 0.3860(2) 0.4952(2) 0.0133(11) Uani 1 1 d . . . . .
C3 C 0.0693(3) 0.3798(2) 0.4923(2) 0.0142(11) Uani 1 1 d . . . . .
C4 C 0.0400(3) 0.3857(2) 0.5531(2) 0.0126(11) Uani 1 1 d . . . . .
C5 C -0.0462(3) 0.3713(2) 0.5712(2) 0.0146(12) Uani 1 1 d . . . . .
H5A H -0.0907 0.3595 0.5405 0.018 Uiso 1 1 calc R U . . .
C6 C -0.0729(3) 0.3727(2) 0.6298(2) 0.0155(12) Uani 1 1 d . . . . .
C7 C -0.1590(3) 0.3499(2) 0.6502(2) 0.0136(11) Uani 1 1 d . . . . .
C8 C -0.1571(3) 0.3602(2) 0.7110(2) 0.0155(12) Uani 1 1 d . . . . .
C9 C -0.0699(3) 0.3884(2) 0.7288(2) 0.0142(11) Uani 1 1 d . . . . .
C10 C -0.0428(3) 0.4099(2) 0.7861(2) 0.0192(12) Uani 1 1 d . . . . .
H10A H -0.0797 0.3979 0.8183 0.023 Uiso 1 1 calc R U . . .
C11 C 0.0338(3) 0.4474(2) 0.8007(2) 0.0135(11) Uani 1 1 d . . . . .
C12 C 0.0519(3) 0.4830(2) 0.8564(2) 0.0148(11) Uani 1 1 d . . . . .
C13 C 0.1261(3) 0.5216(2) 0.8491(2) 0.0151(11) Uani 1 1 d . . . . .
C14 C 0.1568(3) 0.5064(2) 0.7897(2) 0.0120(11) Uani 1 1 d . . . . .
C15 C 0.2388(3) 0.5268(2) 0.7681(2) 0.0146(12) Uani 1 1 d . . . . .
H15A H 0.2714 0.5607 0.7898 0.018 Uiso 1 1 calc R U . . .
C16 C 0.2761(3) 0.5011(2) 0.7175(2) 0.0140(11) Uani 1 1 d . . . . .
C17 C 0.3705(3) 0.5075(2) 0.7056(2) 0.0134(11) Uani 1 1 d . . . . .
C18 C 0.3854(3) 0.4669(2) 0.6579(2) 0.0148(12) Uani 1 1 d . . . . .
C19 C 0.2991(3) 0.4386(2) 0.6368(2) 0.0115(11) Uani 1 1 d . . . . .
C20 C 0.2785(3) 0.4050(2) 0.5827(2) 0.0113(11) Uani 1 1 d . . . . .
C21 C 0.2184(3) 0.3923(2) 0.4418(2) 0.0175(12) Uani 1 1 d . . . . .
H21A H 0.1849 0.3737 0.4056 0.021 Uiso 1 1 calc R U . . .
H21B H 0.2746 0.3660 0.4491 0.021 Uiso 1 1 calc R U . . .
C22 C 0.2434(3) 0.4644(2) 0.4293(2) 0.0226(13) Uani 1 1 d . . . . .
H22A H 0.2797 0.4664 0.3935 0.034 Uiso 1 1 calc R U . . .
H22B H 0.2786 0.4825 0.4644 0.034 Uiso 1 1 calc R U . . .
H22C H 0.1880 0.4907 0.4219 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0074(3) 0.3725(2) 0.4373(2) 0.0197(13) Uani 1 1 d . . . . .
H23A H -0.0458 0.3456 0.4474 0.024 Uiso 1 1 calc R U . . .
H23B H 0.0393 0.3485 0.4056 0.024 Uiso 1 1 calc R U . . .
C24 C -0.0250(3) 0.4401(2) 0.4123(2) 0.0270(14) Uani 1 1 d . . . . .
H24A H -0.0676 0.4332 0.3773 0.041 Uiso 1 1 calc R U . . .
H24B H 0.0272 0.4658 0.3999 0.041 Uiso 1 1 calc R U . . .
H24C H -0.0553 0.4644 0.4439 0.041 Uiso 1 1 calc R U . . .
C25 C -0.2340(3) 0.3198(2) 0.6106(2) 0.0191(12) Uani 1 1 d . . . . .
H25A H -0.2592 0.2814 0.6320 0.023 Uiso 1 1 calc R U . . .
H25B H -0.2083 0.3028 0.5731 0.023 Uiso 1 1 calc R U . . .
C26 C -0.3103(3) 0.3676(2) 0.5932(2) 0.0228(13) Uani 1 1 d . . . . .
H26A H -0.3562 0.3447 0.5672 0.034 Uiso 1 1 calc R U . . .
H26B H -0.2862 0.4055 0.5713 0.034 Uiso 1 1 calc R U . . .
H26C H -0.3378 0.3834 0.6299 0.034 Uiso 1 1 calc R U . . .
C27 C -0.2311(3) 0.3466(3) 0.7533(2) 0.0219(13) Uani 1 1 d . . . . .
H27A H -0.2043 0.3255 0.7906 0.026 Uiso 1 1 calc R U . . .
H27B H -0.2747 0.3149 0.7338 0.026 Uiso 1 1 calc R U . . .
C28 C -0.2816(3) 0.4091(3) 0.7706(2) 0.0323(15) Uani 1 1 d . . . . .
H28A H -0.3291 0.3973 0.7979 0.048 Uiso 1 1 calc R U . . .
H28B H -0.3091 0.4299 0.7340 0.048 Uiso 1 1 calc R U . . .
H28C H -0.2391 0.4402 0.7910 0.048 Uiso 1 1 calc R U . . .
C29 C -0.0024(3) 0.4766(3) 0.9118(2) 0.0219(13) Uani 1 1 d . . . . .
H29A H 0.0359 0.4906 0.9477 0.026 Uiso 1 1 calc R U . . .
H29B H -0.0181 0.4292 0.9173 0.026 Uiso 1 1 calc R U . . .
C30 C -0.0892(3) 0.5174(3) 0.9090(3) 0.0385(16) Uani 1 1 d . . . . .
H30A H -0.1221 0.5093 0.9456 0.058 Uiso 1 1 calc R U . . .
H30B H -0.1272 0.5044 0.8732 0.058 Uiso 1 1 calc R U . . .
H30C H -0.0742 0.5647 0.9065 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1720(3) 0.5686(2) 0.8933(2) 0.0211(13) Uani 1 1 d . . . . .
H31A H 0.1276 0.5835 0.9224 0.025 Uiso 1 1 calc R U . . .
H31B H 0.1920 0.6083 0.8712 0.025 Uiso 1 1 calc R U . . .
C32 C 0.2533(3) 0.5385(3) 0.9284(2) 0.0337(15) Uani 1 1 d . . . . .
H32A H 0.2811 0.5720 0.9557 0.051 Uiso 1 1 calc R U . . .
H32B H 0.2976 0.5235 0.8999 0.051 Uiso 1 1 calc R U . . .
H32C H 0.2336 0.5005 0.9521 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4380(3) 0.5484(2) 0.7418(2) 0.0186(12) Uani 1 1 d . . . . .
H33A H 0.4079 0.5892 0.7557 0.022 Uiso 1 1 calc R U . . .
H33B H 0.4867 0.5621 0.7154 0.022 Uiso 1 1 calc R U . . .
C34 C 0.4805(3) 0.5122(3) 0.7967(2) 0.0287(14) Uani 1 1 d . . . . .
H34A H 0.5244 0.5415 0.8183 0.043 Uiso 1 1 calc R U . . .
H34B H 0.5114 0.4721 0.7834 0.043 Uiso 1 1 calc R U . . .
H34C H 0.4331 0.4997 0.8239 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4766(3) 0.4606(2) 0.6305(2) 0.0193(12) Uani 1 1 d . . . . .
H35A H 0.4807 0.4164 0.6112 0.023 Uiso 1 1 calc R U . . .
H35B H 0.5248 0.4633 0.6634 0.023 Uiso 1 1 calc R U . . .
C36 C 0.4933(3) 0.5141(3) 0.5836(2) 0.0305(14) Uani 1 1 d . . . . .
H36A H 0.5549 0.5094 0.5698 0.046 Uiso 1 1 calc R U . . .
H36B H 0.4865 0.5581 0.6018 0.046 Uiso 1 1 calc R U . . .
H36C H 0.4494 0.5092 0.5491 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3522(3) 0.3721(2) 0.5501(2) 0.0155(12) Uani 1 1 d . . . . .
H37A H 0.3893 0.3983 0.5257 0.019 Uiso 1 1 calc R U . . .
C101 C 0.3389(3) 0.2462(2) 0.6502(2) 0.0132(11) Uani 1 1 d . . . . .
C102 C 0.4317(3) 0.2442(2) 0.6756(2) 0.0149(12) Uani 1 1 d . . . . .
C103 C 0.4304(3) 0.2128(2) 0.7301(2) 0.0167(12) Uani 1 1 d . . . . .
C104 C 0.3376(3) 0.2007(2) 0.7422(2) 0.0131(11) Uani 1 1 d . . . . .
C105 C 0.3066(3) 0.1826(2) 0.7967(2) 0.0143(12) Uani 1 1 d . . . . .
H10B H 0.3500 0.1653 0.8259 0.017 Uiso 1 1 calc R U . . .
C106 C 0.2170(3) 0.1870(2) 0.8140(2) 0.0146(12) Uani 1 1 d . . . . .
C107 C 0.1894(3) 0.1846(2) 0.8740(2) 0.0152(12) Uani 1 1 d . . . . .
C108 C 0.0993(3) 0.2028(2) 0.8721(2) 0.0174(12) Uani 1 1 d . . . . .
C109 C 0.0724(3) 0.2148(2) 0.8104(2) 0.0140(11) Uani 1 1 d . . . . .
C110 C -0.0192(3) 0.2261(2) 0.7879(2) 0.0168(12) Uani 1 1 d . . . . .
C111 C -0.0437(3) 0.2078(2) 0.7258(2) 0.0135(11) Uani 1 1 d . . . . .
C112 C -0.1294(3) 0.1837(2) 0.7034(2) 0.0161(12) Uani 1 1 d . . . . .
C113 C -0.1227(3) 0.1700(2) 0.6428(2) 0.0131(11) Uani 1 1 d . . . . .
C114 C -0.0327(3) 0.1866(2) 0.6286(2) 0.0125(11) Uani 1 1 d . . . . .
C115 C 0.0018(3) 0.1843(2) 0.5713(2) 0.0153(12) Uani 1 1 d . . . . .
H11A H -0.0386 0.1696 0.5392 0.018 Uiso 1 1 calc R U . . .
C116 C 0.0870(3) 0.2008(2) 0.5562(2) 0.0142(11) Uani 1 1 d . . . . .
C117 C 0.1193(3) 0.2022(2) 0.4964(2) 0.0161(12) Uani 1 1 d . . . . .
C118 C 0.2053(3) 0.2261(2) 0.5008(2) 0.0161(12) Uani 1 1 d . . . . .
C119 C 0.2275(3) 0.2395(2) 0.5646(2) 0.0133(11) Uani 1 1 d . . . . .
C120 C 0.3104(3) 0.2622(2) 0.5909(2) 0.0127(11) Uani 1 1 d . . . . .
C121 C 0.5163(3) 0.2642(2) 0.6455(2) 0.0173(12) Uani 1 1 d . . . . .
H12A H 0.5632 0.2777 0.6768 0.021 Uiso 1 1 calc R U . . .
H12B H 0.5029 0.3031 0.6189 0.021 Uiso 1 1 calc R U . . .
C122 C 0.5527(3) 0.2079(3) 0.6080(2) 0.0283(14) Uani 1 1 d . . . . .
H12C H 0.6023 0.2245 0.5845 0.042 Uiso 1 1 calc R U . . .
H12D H 0.5041 0.1908 0.5803 0.042 Uiso 1 1 calc R U . . .
H12E H 0.5751 0.1722 0.6349 0.042 Uiso 1 1 calc R U . . .
C123 C 0.5103(3) 0.1931(3) 0.7717(2) 0.0221(13) Uani 1 1 d . . . . .
H12F H 0.4967 0.2036 0.8141 0.026 Uiso 1 1 calc R U . . .
H12G H 0.5638 0.2196 0.7615 0.026 Uiso 1 1 calc R U . . .
C124 C 0.5327(3) 0.1196(3) 0.7670(2) 0.0334(15) Uani 1 1 d . . . . .
H12H H 0.5824 0.1085 0.7964 0.050 Uiso 1 1 calc R U . . .
H12I H 0.5510 0.1098 0.7260 0.050 Uiso 1 1 calc R U . . .
H12J H 0.4792 0.0932 0.7754 0.050 Uiso 1 1 calc R U . . .
C125 C 0.2477(3) 0.1657(2) 0.9290(2) 0.0181(12) Uani 1 1 d . . . . .
H12K H 0.2249 0.1882 0.9650 0.022 Uiso 1 1 calc R U . . .
H12L H 0.3104 0.1814 0.9240 0.022 Uiso 1 1 calc R U . . .
C126 C 0.2491(3) 0.0913(2) 0.9397(2) 0.0279(14) Uani 1 1 d . . . . .
H12M H 0.2914 0.0809 0.9741 0.042 Uiso 1 1 calc R U . . .
H12N H 0.2685 0.0686 0.9034 0.042 Uiso 1 1 calc R U . . .
H12O H 0.1881 0.0762 0.9485 0.042 Uiso 1 1 calc R U . . .
C127 C 0.0424(3) 0.2130(3) 0.9254(2) 0.0226(13) Uani 1 1 d . . . . .
H12P H 0.0680 0.1872 0.9605 0.027 Uiso 1 1 calc R U . . .
H12Q H -0.0199 0.1969 0.9155 0.027 Uiso 1 1 calc R U . . .
C128 C 0.0401(4) 0.2864(3) 0.9416(2) 0.0337(15) Uani 1 1 d . . . . .
H12R H -0.0013 0.2932 0.9743 0.051 Uiso 1 1 calc R U . . .
H12S H 0.0189 0.3121 0.9060 0.051 Uiso 1 1 calc R U . . .
H12T H 0.1011 0.3011 0.9552 0.051 Uiso 1 1 calc R U . . .
C129 C -0.2096(3) 0.1687(3) 0.7407(2) 0.0220(13) Uani 1 1 d . . . . .
H12U H -0.2162 0.2045 0.7709 0.026 Uiso 1 1 calc R U . . .
H12V H -0.2655 0.1677 0.7139 0.026 Uiso 1 1 calc R U . . .
C130 C -0.1991(4) 0.1029(3) 0.7732(3) 0.0452(18) Uani 1 1 d . . . . .
H13A H -0.2539 0.0935 0.7947 0.068 Uiso 1 1 calc R U . . .
H13B H -0.1467 0.1049 0.8023 0.068 Uiso 1 1 calc R U . . .
H13C H -0.1898 0.0675 0.7436 0.068 Uiso 1 1 calc R U . . .
C131 C -0.1925(3) 0.1399(2) 0.5991(2) 0.0206(12) Uani 1 1 d . . . . .
H13D H -0.1945 0.1658 0.5610 0.025 Uiso 1 1 calc R U . . .
H13E H -0.2527 0.1435 0.6164 0.025 Uiso 1 1 calc R U . . .
C132 C -0.1744(3) 0.0670(3) 0.5847(2) 0.0307(14) Uani 1 1 d . . . . .
H13F H -0.2195 0.0514 0.5537 0.046 Uiso 1 1 calc R U . . .
H13G H -0.1784 0.0402 0.6215 0.046 Uiso 1 1 calc R U . . .
H13H H -0.1136 0.0626 0.5695 0.046 Uiso 1 1 calc R U . . .
C133 C 0.0637(3) 0.1793(2) 0.4407(2) 0.0223(13) Uani 1 1 d . . . . .
H13I H 0.0927 0.1957 0.4042 0.027 Uiso 1 1 calc R U . . .
H13J H 0.0027 0.1996 0.4410 0.027 Uiso 1 1 calc R U . . .
C134 C 0.0533(4) 0.1038(3) 0.4361(2) 0.0334(15) Uani 1 1 d . . . . .
H13K H 0.0164 0.0926 0.3993 0.050 Uiso 1 1 calc R U . . .
H13L H 0.0236 0.0872 0.4716 0.050 Uiso 1 1 calc R U . . .
H13M H 0.1132 0.0833 0.4343 0.050 Uiso 1 1 calc R U . . .
C135 C 0.2679(3) 0.2269(2) 0.4493(2) 0.0203(12) Uani 1 1 d . . . . .
H13N H 0.3178 0.2587 0.4587 0.024 Uiso 1 1 calc R U . . .
H13O H 0.2341 0.2425 0.4120 0.024 Uiso 1 1 calc R U . . .
C136 C 0.3080(3) 0.1582(3) 0.4376(2) 0.0316(15) Uani 1 1 d . . . . .
H13P H 0.3478 0.1609 0.4037 0.047 Uiso 1 1 calc R U . . .
H13Q H 0.2588 0.1267 0.4278 0.047 Uiso 1 1 calc R U . . .
H13R H 0.3430 0.1431 0.4740 0.047 Uiso 1 1 calc R U . . .
C137 C 0.3671(3) 0.3074(2) 0.5543(2) 0.0138(11) Uani 1 1 d . . . . .
H13S H 0.4155 0.2888 0.5334 0.017 Uiso 1 1 calc R U . . .
C1S C 0.2497(3) 0.3551(3) 0.8544(2) 0.0262(13) Uani 1 1 d . . . . .
H1SA H 0.2104 0.3165 0.8434 0.031 Uiso 1 1 calc R U . . .
H1SB H 0.2122 0.3958 0.8503 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.29259(11) 0.34678(8) 0.93013(7) 0.0493(5) Uani 1 1 d . . . . .
Cl2 Cl 0.33837(10) 0.35952(7) 0.80457(7) 0.0391(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 1.982(4) . ?
Mn1 N2 1.989(4) . ?
Mn1 N4 1.995(4) . ?
Mn1 N3 2.003(4) . ?
Mn1 O1 2.011(3) . ?
Mn2 N101 1.987(4) . ?
Mn2 N104 1.995(4) . ?
Mn2 N102 1.996(4) . ?
Mn2 N103 1.999(4) . ?
Mn2 O1 2.040(3) . ?
O1 H1 0.9706 . ?
O2 C110 1.255(5) . ?
N1 C4 1.379(5) . ?
N1 C1 1.383(5) . ?
N2 C9 1.376(6) . ?
N2 C6 1.382(6) . ?
N3 C11 1.371(5) . ?
N3 C14 1.375(5) . ?
N4 C16 1.379(5) . ?
N4 C19 1.386(5) . ?
N101 C101 1.382(6) . ?
N101 C104 1.396(5) . ?
N102 C106 1.377(5) . ?
N102 C109 1.384(5) . ?
N103 C111 1.372(5) . ?
N103 C114 1.385(5) . ?
N104 C119 1.369(5) . ?
N104 C116 1.395(5) . ?
C1 C20 1.401(6) . ?
C1 C2 1.452(6) . ?
C2 C3 1.368(6) . ?
C2 C21 1.492(6) . ?
C3 C4 1.439(6) . ?
C3 C23 1.488(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.375(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.446(6) . ?
C7 C8 1.360(6) . ?
C7 C25 1.502(6) . ?
C8 C9 1.442(6) . ?
C8 C27 1.501(6) . ?
C9 C10 1.377(6) . ?
C10 C11 1.385(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.434(6) . ?
C12 C13 1.360(6) . ?
C12 C29 1.507(6) . ?
C13 C14 1.446(6) . ?
C13 C31 1.494(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.376(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.438(6) . ?
C17 C18 1.362(6) . ?
C17 C33 1.492(6) . ?
C18 C19 1.450(6) . ?
C18 C35 1.511(6) . ?
C19 C20 1.392(6) . ?
C20 C37 1.493(6) . ?
C21 C22 1.525(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.533(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.515(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.520(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.524(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C137 1.322(6) . ?
C37 H37A 0.9500 . ?
C101 C120 1.392(6) . ?
C101 C102 1.454(6) . ?
C102 C103 1.361(6) . ?
C102 C121 1.503(6) . ?
C103 C104 1.432(6) . ?
C103 C123 1.509(6) . ?
C104 C105 1.362(6) . ?
C105 C106 1.400(6) . ?
C105 H10B 0.9500 . ?
C106 C107 1.411(6) . ?
C107 C108 1.379(6) . ?
C107 C125 1.500(6) . ?
C108 C109 1.420(6) . ?
C108 C127 1.498(6) . ?
C109 C110 1.435(6) . ?
C110 C111 1.448(6) . ?
C111 C112 1.419(6) . ?
C112 C113 1.376(6) . ?
C112 C129 1.511(6) . ?
C113 C114 1.423(6) . ?
C113 C131 1.502(6) . ?
C114 C115 1.390(6) . ?
C115 C116 1.362(6) . ?
C115 H11A 0.9500 . ?
C116 C117 1.429(6) . ?
C117 C118 1.358(6) . ?
C117 C133 1.513(6) . ?
C118 C119 1.455(6) . ?
C118 C135 1.507(6) . ?
C119 C120 1.403(6) . ?
C120 C137 1.502(6) . ?
C121 C122 1.519(6) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C123 C124 1.520(7) . ?
C123 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C125 C126 1.515(6) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C127 C128 1.519(7) . ?
C127 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C129 C130 1.509(7) . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.528(6) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.529(7) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C135 C136 1.530(6) . ?
C135 H13N 0.9900 . ?
C135 H13O 0.9900 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C137 H13S 0.9500 . ?
C1S Cl2 1.760(5) . ?
C1S Cl1 1.766(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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
N1 Mn1 N2 90.48(15) . . ?
N1 Mn1 N4 87.66(15) . . ?
N2 Mn1 N4 167.56(15) . . ?
N1 Mn1 N3 163.73(15) . . ?
N2 Mn1 N3 88.56(15) . . ?
N4 Mn1 N3 89.79(15) . . ?
N1 Mn1 O1 94.95(13) . . ?
N2 Mn1 O1 96.78(14) . . ?
N4 Mn1 O1 95.64(14) . . ?
N3 Mn1 O1 101.29(13) . . ?
N101 Mn2 N104 86.37(15) . . ?
N101 Mn2 N102 90.36(15) . . ?
N104 Mn2 N102 162.31(16) . . ?
N101 Mn2 N103 163.03(16) . . ?
N104 Mn2 N103 90.79(15) . . ?
N102 Mn2 N103 87.28(15) . . ?
N101 Mn2 O1 91.05(14) . . ?
N104 Mn2 O1 104.41(14) . . ?
N102 Mn2 O1 93.02(14) . . ?
N103 Mn2 O1 105.85(14) . . ?
Mn1 O1 Mn2 144.36(16) . . ?
Mn1 O1 H1 102.6 . . ?
Mn2 O1 H1 112.1 . . ?
C4 N1 C1 106.8(4) . . ?
C4 N1 Mn1 126.9(3) . . ?
C1 N1 Mn1 126.2(3) . . ?
C9 N2 C6 106.4(4) . . ?
C9 N2 Mn1 125.5(3) . . ?
C6 N2 Mn1 127.1(3) . . ?
C11 N3 C14 106.1(4) . . ?
C11 N3 Mn1 125.8(3) . . ?
C14 N3 Mn1 127.8(3) . . ?
C16 N4 C19 107.0(4) . . ?
C16 N4 Mn1 126.4(3) . . ?
C19 N4 Mn1 124.7(3) . . ?
C101 N101 C104 106.8(4) . . ?
C101 N101 Mn2 124.7(3) . . ?
C104 N101 Mn2 126.9(3) . . ?
C106 N102 C109 106.1(4) . . ?
C106 N102 Mn2 127.8(3) . . ?
C109 N102 Mn2 125.1(3) . . ?
C111 N103 C114 106.2(4) . . ?
C111 N103 Mn2 127.5(3) . . ?
C114 N103 Mn2 126.1(3) . . ?
C119 N104 C116 106.5(4) . . ?
C119 N104 Mn2 126.8(3) . . ?
C116 N104 Mn2 126.7(3) . . ?
N1 C1 C20 124.3(4) . . ?
N1 C1 C2 109.1(4) . . ?
C20 C1 C2 126.6(4) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 C21 124.9(4) . . ?
C1 C2 C21 127.3(4) . . ?
C2 C3 C4 107.3(4) . . ?
C2 C3 C23 128.0(4) . . ?
C4 C3 C23 124.6(4) . . ?
N1 C4 C5 124.5(4) . . ?
N1 C4 C3 109.6(4) . . ?
C5 C4 C3 125.5(4) . . ?
C6 C5 C4 125.8(4) . . ?
C6 C5 H5A 117.1 . . ?
C4 C5 H5A 117.1 . . ?
C5 C6 N2 124.2(4) . . ?
C5 C6 C7 126.1(4) . . ?
N2 C6 C7 109.7(4) . . ?
C8 C7 C6 106.8(4) . . ?
C8 C7 C25 127.7(4) . . ?
C6 C7 C25 125.4(4) . . ?
C7 C8 C9 107.3(4) . . ?
C7 C8 C27 127.8(4) . . ?
C9 C8 C27 124.9(4) . . ?
N2 C9 C10 124.3(4) . . ?
N2 C9 C8 109.7(4) . . ?
C10 C9 C8 125.7(4) . . ?
C9 C10 C11 125.4(4) . . ?
C9 C10 H10A 117.3 . . ?
C11 C10 H10A 117.3 . . ?
N3 C11 C10 123.8(4) . . ?
N3 C11 C12 110.1(4) . . ?
C10 C11 C12 125.7(4) . . ?
C13 C12 C11 107.3(4) . . ?
C13 C12 C29 127.8(4) . . ?
C11 C12 C29 124.9(4) . . ?
C12 C13 C14 106.3(4) . . ?
C12 C13 C31 128.6(4) . . ?
C14 C13 C31 125.0(4) . . ?
N3 C14 C15 124.5(4) . . ?
N3 C14 C13 110.0(4) . . ?
C15 C14 C13 125.0(4) . . ?
C16 C15 C14 124.4(4) . . ?
C16 C15 H15A 117.8 . . ?
C14 C15 H15A 117.8 . . ?
C15 C16 N4 126.3(4) . . ?
C15 C16 C17 123.4(4) . . ?
N4 C16 C17 109.9(4) . . ?
C18 C17 C16 106.7(4) . . ?
C18 C17 C33 127.9(4) . . ?
C16 C17 C33 125.4(4) . . ?
C17 C18 C19 107.9(4) . . ?
C17 C18 C35 123.0(4) . . ?
C19 C18 C35 128.8(4) . . ?
N4 C19 C20 123.0(4) . . ?
N4 C19 C18 108.4(4) . . ?
C20 C19 C18 127.8(4) . . ?
C19 C20 C1 122.6(4) . . ?
C19 C20 C37 119.9(4) . . ?
C1 C20 C37 117.4(4) . . ?
C2 C21 C22 112.1(4) . . ?
C2 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C2 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 111.8(4) . . ?
C3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 114.0(4) . . ?
C7 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C7 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.0(4) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 114.0(4) . . ?
C12 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C12 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 113.6(4) . . ?
C13 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C13 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 113.6(4) . . ?
C17 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C17 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 113.3(4) . . ?
C18 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C18 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C137 C37 C20 121.7(4) . . ?
C137 C37 H37A 119.2 . . ?
C20 C37 H37A 119.2 . . ?
N101 C101 C120 123.5(4) . . ?
N101 C101 C102 108.8(4) . . ?
C120 C101 C102 127.0(4) . . ?
C103 C102 C101 107.2(4) . . ?
C103 C102 C121 124.8(4) . . ?
C101 C102 C121 127.6(4) . . ?
C102 C103 C104 107.7(4) . . ?
C102 C103 C123 127.7(4) . . ?
C104 C103 C123 124.6(4) . . ?
C105 C104 N101 124.7(4) . . ?
C105 C104 C103 125.6(4) . . ?
N101 C104 C103 109.1(4) . . ?
C104 C105 C106 126.4(4) . . ?
C104 C105 H10B 116.8 . . ?
C106 C105 H10B 116.8 . . ?
N102 C106 C105 123.5(4) . . ?
N102 C106 C107 110.3(4) . . ?
C105 C106 C107 125.5(4) . . ?
C108 C107 C106 106.9(4) . . ?
C108 C107 C125 127.1(4) . . ?
C106 C107 C125 126.0(4) . . ?
C107 C108 C109 107.0(4) . . ?
C107 C108 C127 126.5(4) . . ?
C109 C108 C127 126.3(4) . . ?
N102 C109 C108 109.6(4) . . ?
N102 C109 C110 125.1(4) . . ?
C108 C109 C110 124.7(4) . . ?
O2 C110 C109 121.1(4) . . ?
O2 C110 C111 120.4(4) . . ?
C109 C110 C111 118.1(4) . . ?
N103 C111 C112 110.0(4) . . ?
N103 C111 C110 123.8(4) . . ?
C112 C111 C110 126.1(4) . . ?
C113 C112 C111 107.2(4) . . ?
C113 C112 C129 126.3(4) . . ?
C111 C112 C129 126.2(4) . . ?
C112 C113 C114 106.7(4) . . ?
C112 C113 C131 128.5(4) . . ?
C114 C113 C131 124.7(4) . . ?
N103 C114 C115 124.2(4) . . ?
N103 C114 C113 109.7(4) . . ?
C115 C114 C113 126.0(4) . . ?
C116 C115 C114 127.3(4) . . ?
C116 C115 H11A 116.4 . . ?
C114 C115 H11A 116.4 . . ?
C115 C116 N104 124.1(4) . . ?
C115 C116 C117 126.3(4) . . ?
N104 C116 C117 109.6(4) . . ?
C118 C117 C116 107.4(4) . . ?
C118 C117 C133 129.1(4) . . ?
C116 C117 C133 123.5(4) . . ?
C117 C118 C119 107.2(4) . . ?
C117 C118 C135 124.1(4) . . ?
C119 C118 C135 128.0(4) . . ?
N104 C119 C120 123.3(4) . . ?
N104 C119 C118 109.2(4) . . ?
C120 C119 C118 127.3(4) . . ?
C101 C120 C119 121.8(4) . . ?
C101 C120 C137 119.8(4) . . ?
C119 C120 C137 118.3(4) . . ?
C102 C121 C122 111.7(4) . . ?
C102 C121 H12A 109.3 . . ?
C122 C121 H12A 109.3 . . ?
C102 C121 H12B 109.3 . . ?
C122 C121 H12B 109.3 . . ?
H12A C121 H12B 107.9 . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C103 C123 C124 112.2(4) . . ?
C103 C123 H12F 109.2 . . ?
C124 C123 H12F 109.2 . . ?
C103 C123 H12G 109.2 . . ?
C124 C123 H12G 109.2 . . ?
H12F C123 H12G 107.9 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C107 C125 C126 112.3(4) . . ?
C107 C125 H12K 109.2 . . ?
C126 C125 H12K 109.2 . . ?
C107 C125 H12L 109.2 . . ?
C126 C125 H12L 109.2 . . ?
H12K C125 H12L 107.9 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
C108 C127 C128 109.9(4) . . ?
C108 C127 H12P 109.7 . . ?
C128 C127 H12P 109.7 . . ?
C108 C127 H12Q 109.7 . . ?
C128 C127 H12Q 109.7 . . ?
H12P C127 H12Q 108.2 . . ?
C127 C128 H12R 109.5 . . ?
C127 C128 H12S 109.5 . . ?
H12R C128 H12S 109.5 . . ?
C127 C128 H12T 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C130 C129 C112 111.8(4) . . ?
C130 C129 H12U 109.2 . . ?
C112 C129 H12U 109.2 . . ?
C130 C129 H12V 109.2 . . ?
C112 C129 H12V 109.2 . . ?
H12U C129 H12V 107.9 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C113 C131 C132 113.5(4) . . ?
C113 C131 H13D 108.9 . . ?
C132 C131 H13D 108.9 . . ?
C113 C131 H13E 108.9 . . ?
C132 C131 H13E 108.9 . . ?
H13D C131 H13E 107.7 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C117 C133 C134 113.9(4) . . ?
C117 C133 H13I 108.8 . . ?
C134 C133 H13I 108.8 . . ?
C117 C133 H13J 108.8 . . ?
C134 C133 H13J 108.8 . . ?
H13I C133 H13J 107.7 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C133 C134 H13M 109.5 . . ?
H13K C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C118 C135 C136 112.2(4) . . ?
C118 C135 H13N 109.2 . . ?
C136 C135 H13N 109.2 . . ?
C118 C135 H13O 109.2 . . ?
C136 C135 H13O 109.2 . . ?
H13N C135 H13O 107.9 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C135 C136 H13R 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C37 C137 C120 122.6(4) . . ?
C37 C137 H13S 118.7 . . ?
C120 C137 H13S 118.7 . . ?
Cl2 C1S Cl1 110.9(3) . . ?
Cl2 C1S H1SA 109.5 . . ?
Cl1 C1S H1SA 109.5 . . ?
Cl2 C1S H1SB 109.5 . . ?
Cl1 C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.0 . . ?

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
C4 N1 C1 C20 -175.7(4) . . . . ?
Mn1 N1 C1 C20 1.3(6) . . . . ?
C4 N1 C1 C2 5.4(5) . . . . ?
Mn1 N1 C1 C2 -177.7(3) . . . . ?
N1 C1 C2 C3 -2.6(5) . . . . ?
C20 C1 C2 C3 178.5(4) . . . . ?
N1 C1 C2 C21 167.1(4) . . . . ?
C20 C1 C2 C21 -11.8(8) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C21 C2 C3 C4 -171.1(4) . . . . ?
C1 C2 C3 C23 175.3(4) . . . . ?
C21 C2 C3 C23 5.4(8) . . . . ?
C1 N1 C4 C5 167.2(4) . . . . ?
Mn1 N1 C4 C5 -9.8(7) . . . . ?
C1 N1 C4 C3 -6.1(5) . . . . ?
Mn1 N1 C4 C3 176.9(3) . . . . ?
C2 C3 C4 N1 4.6(5) . . . . ?
C23 C3 C4 N1 -172.1(4) . . . . ?
C2 C3 C4 C5 -168.6(4) . . . . ?
C23 C3 C4 C5 14.7(7) . . . . ?
N1 C4 C5 C6 3.3(8) . . . . ?
C3 C4 C5 C6 175.5(5) . . . . ?
C4 C5 C6 N2 7.6(8) . . . . ?
C4 C5 C6 C7 -171.7(4) . . . . ?
C9 N2 C6 C5 -179.5(4) . . . . ?
Mn1 N2 C6 C5 -10.9(7) . . . . ?
C9 N2 C6 C7 -0.2(5) . . . . ?
Mn1 N2 C6 C7 168.4(3) . . . . ?
C5 C6 C7 C8 179.9(4) . . . . ?
N2 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C25 0.9(7) . . . . ?
N2 C6 C7 C25 -178.5(4) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C25 C7 C8 C9 178.3(4) . . . . ?
C6 C7 C8 C27 178.2(4) . . . . ?
C25 C7 C8 C27 -2.8(8) . . . . ?
C6 N2 C9 C10 -175.6(4) . . . . ?
Mn1 N2 C9 C10 15.6(7) . . . . ?
C6 N2 C9 C8 -0.3(5) . . . . ?
Mn1 N2 C9 C8 -169.2(3) . . . . ?
C7 C8 C9 N2 0.7(5) . . . . ?
C27 C8 C9 N2 -178.3(4) . . . . ?
C7 C8 C9 C10 175.9(5) . . . . ?
C27 C8 C9 C10 -3.1(8) . . . . ?
N2 C9 C10 C11 6.7(8) . . . . ?
C8 C9 C10 C11 -167.8(5) . . . . ?
C14 N3 C11 C10 172.4(4) . . . . ?
Mn1 N3 C11 C10 -12.8(6) . . . . ?
C14 N3 C11 C12 -1.1(5) . . . . ?
Mn1 N3 C11 C12 173.6(3) . . . . ?
C9 C10 C11 N3 -8.1(8) . . . . ?
C9 C10 C11 C12 164.5(5) . . . . ?
N3 C11 C12 C13 3.0(5) . . . . ?
C10 C11 C12 C13 -170.4(5) . . . . ?
N3 C11 C12 C29 -176.4(4) . . . . ?
C10 C11 C12 C29 10.2(8) . . . . ?
C11 C12 C13 C14 -3.4(5) . . . . ?
C29 C12 C13 C14 175.9(4) . . . . ?
C11 C12 C13 C31 179.4(4) . . . . ?
C29 C12 C13 C31 -1.3(8) . . . . ?
C11 N3 C14 C15 170.9(4) . . . . ?
Mn1 N3 C14 C15 -3.7(6) . . . . ?
C11 N3 C14 C13 -1.0(5) . . . . ?
Mn1 N3 C14 C13 -175.7(3) . . . . ?
C12 C13 C14 N3 2.9(5) . . . . ?
C31 C13 C14 N3 -179.8(4) . . . . ?
C12 C13 C14 C15 -169.0(4) . . . . ?
C31 C13 C14 C15 8.4(7) . . . . ?
N3 C14 C15 C16 -5.1(7) . . . . ?
C13 C14 C15 C16 165.6(4) . . . . ?
C14 C15 C16 N4 10.9(7) . . . . ?
C14 C15 C16 C17 -161.1(4) . . . . ?
C19 N4 C16 C15 -171.9(4) . . . . ?
Mn1 N4 C16 C15 -7.1(7) . . . . ?
C19 N4 C16 C17 1.0(5) . . . . ?
Mn1 N4 C16 C17 165.8(3) . . . . ?
C15 C16 C17 C18 169.8(4) . . . . ?
N4 C16 C17 C18 -3.4(5) . . . . ?
C15 C16 C17 C33 -7.0(7) . . . . ?
N4 C16 C17 C33 179.9(4) . . . . ?
C16 C17 C18 C19 4.2(5) . . . . ?
C33 C17 C18 C19 -179.1(4) . . . . ?
C16 C17 C18 C35 178.7(4) . . . . ?
C33 C17 C18 C35 -4.6(8) . . . . ?
C16 N4 C19 C20 -169.2(4) . . . . ?
Mn1 N4 C19 C20 25.7(6) . . . . ?
C16 N4 C19 C18 1.6(5) . . . . ?
Mn1 N4 C19 C18 -163.5(3) . . . . ?
C17 C18 C19 N4 -3.7(5) . . . . ?
C35 C18 C19 N4 -177.8(4) . . . . ?
C17 C18 C19 C20 166.5(5) . . . . ?
C35 C18 C19 C20 -7.6(8) . . . . ?
N4 C19 C20 C1 8.6(7) . . . . ?
C18 C19 C20 C1 -160.3(5) . . . . ?
N4 C19 C20 C37 -167.8(4) . . . . ?
C18 C19 C20 C37 23.3(7) . . . . ?
N1 C1 C20 C19 -22.9(7) . . . . ?
C2 C1 C20 C19 155.9(5) . . . . ?
N1 C1 C20 C37 153.6(4) . . . . ?
C2 C1 C20 C37 -27.7(7) . . . . ?
C3 C2 C21 C22 98.6(5) . . . . ?
C1 C2 C21 C22 -69.3(6) . . . . ?
C2 C3 C23 C24 -89.9(6) . . . . ?
C4 C3 C23 C24 86.1(6) . . . . ?
C8 C7 C25 C26 80.3(6) . . . . ?
C6 C7 C25 C26 -100.8(5) . . . . ?
C7 C8 C27 C28 -102.0(6) . . . . ?
C9 C8 C27 C28 76.7(6) . . . . ?
C13 C12 C29 C30 99.6(6) . . . . ?
C11 C12 C29 C30 -81.1(6) . . . . ?
C12 C13 C31 C32 96.6(6) . . . . ?
C14 C13 C31 C32 -80.1(6) . . . . ?
C18 C17 C33 C34 -90.6(6) . . . . ?
C16 C17 C33 C34 85.5(6) . . . . ?
C17 C18 C35 C36 -84.6(6) . . . . ?
C19 C18 C35 C36 88.7(6) . . . . ?
C19 C20 C37 C137 100.0(5) . . . . ?
C1 C20 C37 C137 -76.6(6) . . . . ?
C104 N101 C101 C120 170.7(4) . . . . ?
Mn2 N101 C101 C120 -22.8(6) . . . . ?
C104 N101 C101 C102 -0.5(5) . . . . ?
Mn2 N101 C101 C102 166.0(3) . . . . ?
N101 C101 C102 C103 3.8(5) . . . . ?
C120 C101 C102 C103 -167.0(5) . . . . ?
N101 C101 C102 C121 176.4(4) . . . . ?
C120 C101 C102 C121 5.6(8) . . . . ?
C101 C102 C103 C104 -5.5(5) . . . . ?
C121 C102 C103 C104 -178.3(4) . . . . ?
C101 C102 C103 C123 174.4(4) . . . . ?
C121 C102 C103 C123 1.6(8) . . . . ?
C101 N101 C104 C105 168.6(4) . . . . ?
Mn2 N101 C104 C105 2.5(7) . . . . ?
C101 N101 C104 C103 -2.9(5) . . . . ?
Mn2 N101 C104 C103 -169.1(3) . . . . ?
C102 C103 C104 C105 -166.1(5) . . . . ?
C123 C103 C104 C105 14.0(8) . . . . ?
C102 C103 C104 N101 5.4(5) . . . . ?
C123 C103 C104 N101 -174.5(4) . . . . ?
N101 C104 C105 C106 -7.8(8) . . . . ?
C103 C104 C105 C106 162.4(5) . . . . ?
C109 N102 C106 C105 -169.6(4) . . . . ?
Mn2 N102 C106 C105 -0.7(7) . . . . ?
C109 N102 C106 C107 1.3(5) . . . . ?
Mn2 N102 C106 C107 170.2(3) . . . . ?
C104 C105 C106 N102 6.8(8) . . . . ?
C104 C105 C106 C107 -162.7(5) . . . . ?
N102 C106 C107 C108 -1.6(5) . . . . ?
C105 C106 C107 C108 169.1(5) . . . . ?
N102 C106 C107 C125 178.3(4) . . . . ?
C105 C106 C107 C125 -11.0(8) . . . . ?
C106 C107 C108 C109 1.2(5) . . . . ?
C125 C107 C108 C109 -178.7(5) . . . . ?
C106 C107 C108 C127 -174.6(5) . . . . ?
C125 C107 C108 C127 5.5(8) . . . . ?
C106 N102 C109 C108 -0.5(5) . . . . ?
Mn2 N102 C109 C108 -169.8(3) . . . . ?
C106 N102 C109 C110 -172.2(4) . . . . ?
Mn2 N102 C109 C110 18.5(6) . . . . ?
C107 C108 C109 N102 -0.4(5) . . . . ?
C127 C108 C109 N102 175.3(4) . . . . ?
C107 C108 C109 C110 171.3(5) . . . . ?
C127 C108 C109 C110 -13.0(8) . . . . ?
N102 C109 C110 O2 -168.9(4) . . . . ?
C108 C109 C110 O2 20.7(7) . . . . ?
N102 C109 C110 C111 18.3(7) . . . . ?
C108 C109 C110 C111 -152.2(5) . . . . ?
C114 N103 C111 C112 2.0(5) . . . . ?
Mn2 N103 C111 C112 -173.5(3) . . . . ?
C114 N103 C111 C110 179.0(4) . . . . ?
Mn2 N103 C111 C110 3.4(7) . . . . ?
O2 C110 C111 N103 157.5(4) . . . . ?
C109 C110 C111 N103 -29.7(7) . . . . ?
O2 C110 C111 C112 -26.1(7) . . . . ?
C109 C110 C111 C112 146.7(5) . . . . ?
N103 C111 C112 C113 -0.9(5) . . . . ?
C110 C111 C112 C113 -177.7(4) . . . . ?
N103 C111 C112 C129 172.8(4) . . . . ?
C110 C111 C112 C129 -4.0(8) . . . . ?
C111 C112 C113 C114 -0.6(5) . . . . ?
C129 C112 C113 C114 -174.3(4) . . . . ?
C111 C112 C113 C131 176.2(4) . . . . ?
C129 C112 C113 C131 2.6(8) . . . . ?
C111 N103 C114 C115 175.4(4) . . . . ?
Mn2 N103 C114 C115 -9.0(6) . . . . ?
C111 N103 C114 C113 -2.4(5) . . . . ?
Mn2 N103 C114 C113 173.2(3) . . . . ?
C112 C113 C114 N103 1.9(5) . . . . ?
C131 C113 C114 N103 -175.1(4) . . . . ?
C112 C113 C114 C115 -175.8(4) . . . . ?
C131 C113 C114 C115 7.2(7) . . . . ?
N103 C114 C115 C116 1.5(8) . . . . ?
C113 C114 C115 C116 178.9(5) . . . . ?
C114 C115 C116 N104 1.3(8) . . . . ?
C114 C115 C116 C117 -175.6(5) . . . . ?
C119 N104 C116 C115 -174.6(4) . . . . ?
Mn2 N104 C116 C115 3.8(7) . . . . ?
C119 N104 C116 C117 2.7(5) . . . . ?
Mn2 N104 C116 C117 -178.9(3) . . . . ?
C115 C116 C117 C118 175.3(5) . . . . ?
N104 C116 C117 C118 -2.0(5) . . . . ?
C115 C116 C117 C133 -5.5(8) . . . . ?
N104 C116 C117 C133 177.3(4) . . . . ?
C116 C117 C118 C119 0.4(5) . . . . ?
C133 C117 C118 C119 -178.8(5) . . . . ?
C116 C117 C118 C135 171.4(4) . . . . ?
C133 C117 C118 C135 -7.8(8) . . . . ?
C116 N104 C119 C120 -178.6(4) . . . . ?
Mn2 N104 C119 C120 3.0(6) . . . . ?
C116 N104 C119 C118 -2.5(5) . . . . ?
Mn2 N104 C119 C118 179.2(3) . . . . ?
C117 C118 C119 N104 1.3(5) . . . . ?
C135 C118 C119 N104 -169.3(4) . . . . ?
C117 C118 C119 C120 177.2(4) . . . . ?
C135 C118 C119 C120 6.7(8) . . . . ?
N101 C101 C120 C119 -14.1(7) . . . . ?
C102 C101 C120 C119 155.5(5) . . . . ?
N101 C101 C120 C137 163.1(4) . . . . ?
C102 C101 C120 C137 -27.4(7) . . . . ?
N104 C119 C120 C101 24.4(7) . . . . ?
C118 C119 C120 C101 -151.0(5) . . . . ?
N104 C119 C120 C137 -152.8(4) . . . . ?
C118 C119 C120 C137 31.9(7) . . . . ?
C103 C102 C121 C122 86.1(6) . . . . ?
C101 C102 C121 C122 -85.2(6) . . . . ?
C102 C103 C123 C124 -101.4(6) . . . . ?
C104 C103 C123 C124 78.5(6) . . . . ?
C108 C107 C125 C126 93.3(6) . . . . ?
C106 C107 C125 C126 -86.6(6) . . . . ?
C107 C108 C127 C128 96.3(6) . . . . ?
C109 C108 C127 C128 -78.7(6) . . . . ?
C113 C112 C129 C130 94.3(6) . . . . ?
C111 C112 C129 C130 -78.2(6) . . . . ?
C112 C113 C131 C132 -103.8(6) . . . . ?
C114 C113 C131 C132 72.6(6) . . . . ?
C118 C117 C133 C134 105.7(6) . . . . ?
C116 C117 C133 C134 -73.3(6) . . . . ?
C117 C118 C135 C136 -76.8(6) . . . . ?
C119 C118 C135 C136 92.2(6) . . . . ?
C20 C37 C137 C120 1.2(7) . . . . ?
C101 C120 C137 C37 -95.2(6) . . . . ?
C119 C120 C137 C37 82.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl2 0.97 2.55 3.418(3) 148.4 .

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.092

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1875100'
_audit_update_record             
;
2018-10-24 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H92 Cl4 Mn2 N8 O18'
_chemical_formula_weight         1633.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   19.481(5)
_cell_length_b                   9.679(5)
_cell_length_c                   22.850(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.489(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4289(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30224
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7999
_reflns_number_gt                5560
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97

_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)+(0.0482P)²+4.3733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7999
_refine_ls_number_parameters     498
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.92838(2) 0.33130(5) 0.16269(2) 0.02144(13) Uani 1 1 d . . . . .
O1 O 0.84394(12) 0.4544(2) 0.19202(11) 0.0263(5) Uani 1 1 d D . . . .
H1 H 0.8378(19) 0.438(4) 0.2269(16) 0.039 Uiso 1 1 d . U . . .
H2 H 0.8086(13) 0.455(4) 0.1681(13) 0.039 Uiso 1 1 d D U . . .
Cl1 Cl 1.05130(5) 0.07306(9) 0.14970(4) 0.0402(3) Uani 1 1 d . . . . .
O2 O 1.01087(12) 0.1913(2) 0.12639(10) 0.0322(6) Uani 1 1 d . . . . .
O3 O 1.09987(14) 0.1185(4) 0.19630(15) 0.0673(9) Uani 1 1 d . . . . .
O4 O 1.08578(14) 0.0153(3) 0.10294(13) 0.0547(8) Uani 1 1 d . . . . .
O5 O 1.00518(14) -0.0260(3) 0.17119(13) 0.0515(8) Uani 1 1 d . . . . .
N1 N 0.85846(13) 0.2130(3) 0.11530(11) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.93422(13) 0.4543(3) 0.09370(12) 0.0240(6) Uani 1 1 d . . . . .
N3 N 1.00241(13) 0.4386(3) 0.20819(12) 0.0255(7) Uani 1 1 d . . . . .
N4 N 0.92482(13) 0.2021(3) 0.23066(11) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.81718(16) 0.1158(3) 0.13455(13) 0.0210(7) Uani 1 1 d . . . . .
C2 C 0.77482(16) 0.0518(3) 0.08668(14) 0.0240(8) Uani 1 1 d . . . . .
C3 C 0.79257(17) 0.1134(3) 0.03683(14) 0.0258(8) Uani 1 1 d . . . . .
C4 C 0.84201(17) 0.2193(3) 0.05399(14) 0.0247(8) Uani 1 1 d . . . . .
C5 C 0.86324(17) 0.3223(4) 0.01981(14) 0.0280(8) Uani 1 1 d . . . . .
H5A H 0.8503 0.3148 -0.0212 0.034 Uiso 1 1 calc R U . . .
C6 C 0.90219(17) 0.4385(3) 0.03839(15) 0.0270(8) Uani 1 1 d . . . . .
C7 C 0.91232(18) 0.5578(4) 0.00306(15) 0.0300(9) Uani 1 1 d . . . . .
C8 C 0.95167(18) 0.6471(4) 0.03785(15) 0.0298(9) Uani 1 1 d . . . . .
C9 C 0.96565(17) 0.5833(3) 0.09444(15) 0.0280(8) Uani 1 1 d . . . . .
C10 C 1.00891(17) 0.6326(3) 0.14062(15) 0.0277(8) Uani 1 1 d . . . . .
H10A H 1.0264 0.7235 0.1367 0.033 Uiso 1 1 calc R U . . .
C11 C 1.02963(16) 0.5637(3) 0.19214(15) 0.0243(8) Uani 1 1 d . . . . .
C12 C 1.08228(17) 0.6070(3) 0.23629(16) 0.0297(8) Uani 1 1 d . . . . .
C13 C 1.08721(17) 0.5074(3) 0.27909(16) 0.0290(8) Uani 1 1 d . . . . .
C14 C 1.03730(17) 0.4050(3) 0.26056(16) 0.0292(8) Uani 1 1 d . . . . .
C15 C 1.02534(18) 0.2824(4) 0.29204(16) 0.0340(9) Uani 1 1 d . . . . .
H15A H 1.0554 0.2650 0.3265 0.041 Uiso 1 1 calc R U . . .
C16 C 0.97528(17) 0.1876(4) 0.27787(15) 0.0286(8) Uani 1 1 d . . . . .
C17 C 0.96275(18) 0.0613(4) 0.30916(15) 0.0312(8) Uani 1 1 d . . . . .
C18 C 0.90454(16) 0.0044(3) 0.28186(14) 0.0226(7) Uani 1 1 d . . . . .
C19 C 0.88120(15) 0.0970(3) 0.23511(13) 0.0185(7) Uani 1 1 d . . . . .
C20 C 0.81682(16) 0.0881(3) 0.19710(13) 0.0193(7) Uani 1 1 d . . . . .
C21 C 0.72576(18) -0.0658(4) 0.09049(14) 0.0301(8) Uani 1 1 d . . . . .
H21A H 0.7018 -0.0826 0.0510 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6905 -0.0391 0.1168 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7597(2) -0.1996(4) 0.11302(16) 0.0365(9) Uani 1 1 d . . . . .
H22A H 0.7245 -0.2714 0.1147 0.055 Uiso 1 1 calc R U . . .
H22B H 0.7830 -0.1846 0.1525 0.055 Uiso 1 1 calc R U . . .
H22C H 0.7936 -0.2289 0.0864 0.055 Uiso 1 1 calc R U . . .
C23 C 0.76462(19) 0.0872(4) -0.02555(14) 0.0361(9) Uani 1 1 d . . . . .
H23A H 0.7499 -0.0105 -0.0297 0.043 Uiso 1 1 calc R U . . .
H23B H 0.8016 0.1026 -0.0517 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7040(3) 0.1802(5) -0.04450(19) 0.0730(16) Uani 1 1 d . . . . .
H24A H 0.6892 0.1641 -0.0861 0.110 Uiso 1 1 calc R U . . .
H24B H 0.7179 0.2770 -0.0388 0.110 Uiso 1 1 calc R U . . .
H24C H 0.6659 0.1597 -0.0209 0.110 Uiso 1 1 calc R U . . .
C25 C 0.88235(18) 0.5761(4) -0.05894(16) 0.0385(10) Uani 1 1 d . . . . .
H25A H 0.8847 0.4871 -0.0800 0.046 Uiso 1 1 calc R U . . .
H25B H 0.9103 0.6443 -0.0786 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8075(2) 0.6252(5) -0.0632(2) 0.0546(12) Uani 1 1 d . . . . .
H26A H 0.7902 0.6365 -0.1046 0.082 Uiso 1 1 calc R U . . .
H26B H 0.8049 0.7139 -0.0428 0.082 Uiso 1 1 calc R U . . .
H26C H 0.7793 0.5567 -0.0449 0.082 Uiso 1 1 calc R U . . .
C27 C 0.97549(19) 0.7891(4) 0.02262(17) 0.0366(10) Uani 1 1 d . . . . .
H27A H 0.9824 0.7924 -0.0197 0.044 Uiso 1 1 calc R U . . .
H27B H 1.0204 0.8084 0.0452 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9239(2) 0.9002(4) 0.03612(18) 0.0453(11) Uani 1 1 d . . . . .
H28A H 0.9416 0.9911 0.0262 0.068 Uiso 1 1 calc R U . . .
H28B H 0.9171 0.8976 0.0781 0.068 Uiso 1 1 calc R U . . .
H28C H 0.8798 0.8832 0.0128 0.068 Uiso 1 1 calc R U . . .
C29 C 1.12489(18) 0.7365(3) 0.23389(17) 0.0345(9) Uani 1 1 d . . . . .
H29A H 1.1485 0.7551 0.2734 0.041 Uiso 1 1 calc R U . . .
H29B H 1.0939 0.8155 0.2231 0.041 Uiso 1 1 calc R U . . .
C30 C 1.1788(2) 0.7260(4) 0.18960(19) 0.0476(11) Uani 1 1 d . . . . .
H30A H 1.2064 0.8108 0.1909 0.071 Uiso 1 1 calc R U . . .
H30B H 1.1555 0.7136 0.1500 0.071 Uiso 1 1 calc R U . . .
H30C H 1.2090 0.6467 0.1996 0.071 Uiso 1 1 calc R U . . .
C31 C 1.13019(19) 0.5079(4) 0.33636(17) 0.0376(9) Uani 1 1 d . . . . .
H31A H 1.1720 0.5644 0.3330 0.045 Uiso 1 1 calc R U . . .
H31B H 1.1451 0.4123 0.3465 0.045 Uiso 1 1 calc R U . . .
C32 C 1.0906(2) 0.5659(4) 0.38514(19) 0.0497(11) Uani 1 1 d . . . . .
H32A H 1.1205 0.5666 0.4222 0.075 Uiso 1 1 calc R U . . .
H32B H 1.0501 0.5081 0.3895 0.075 Uiso 1 1 calc R U . . .
H32C H 1.0757 0.6604 0.3751 0.075 Uiso 1 1 calc R U . . .
C33 C 1.0082(2) 0.0086(5) 0.3604(2) 0.0549(13) Uani 1 1 d . . . . .
H33A H 1.0538 0.0455 0.3585 0.066 Uiso 0.6211 1 d . U P A 1
H33B H 1.0120 -0.0908 0.3565 0.066 Uiso 0.6211 1 d . U P A 1
C34 C 0.9882(4) 0.0343(11) 0.4134(3) 0.082(3) Uani 0.621(7) 1 d . . P A 1
H34D H 1.0181 -0.0157 0.4432 0.124 Uiso 0.621(7) 1 calc R U P A 1
H34E H 0.9404 0.0039 0.4147 0.124 Uiso 0.621(7) 1 calc R U P A 1
H34F H 0.9914 0.1337 0.4214 0.124 Uiso 0.621(7) 1 calc R U P A 1
H33C H 0.9862 -0.0723 0.3747 0.099 Uiso 0.3789 1 d . U P A 2
H33D H 1.0092 0.0763 0.3908 0.099 Uiso 0.3789 1 d . U P A 2
C34A C 1.0705(5) -0.0278(10) 0.3554(4) 0.033(3) Uiso 0.379(7) 1 d . . P A 2
H34A H 1.0940 -0.0466 0.3944 0.049 Uiso 0.379(7) 1 calc R U P A 2
H34B H 1.0945 0.0467 0.3367 0.049 Uiso 0.379(7) 1 calc R U P A 2
H34C H 1.0707 -0.1114 0.3312 0.049 Uiso 0.379(7) 1 calc R U P A 2
C35 C 0.87766(17) -0.1385(3) 0.29126(14) 0.0231(7) Uani 1 1 d . . . . .
H35A H 0.8275 -0.1411 0.2794 0.028 Uiso 1 1 calc R U . . .
H35B H 0.8850 -0.1622 0.3335 0.028 Uiso 1 1 calc R U . . .
C36 C 0.9139(2) -0.2446(4) 0.25570(17) 0.0381(9) Uani 1 1 d . . . . .
H36A H 0.8966 -0.3372 0.2635 0.057 Uiso 1 1 calc R U . . .
H36B H 0.9637 -0.2411 0.2670 0.057 Uiso 1 1 calc R U . . .
H36C H 0.9048 -0.2238 0.2137 0.057 Uiso 1 1 calc R U . . .
C37 C 0.75481(16) 0.0746(3) 0.21959(13) 0.0196(7) Uani 1 1 d . . . . .
H37A H 0.7150 0.0645 0.1925 0.023 Uiso 1 1 calc R U . . .
Cl2 Cl 0.83347(4) 0.38931(9) 0.36272(4) 0.0314(2) Uani 1 1 d . . . . .
O6 O 0.88777(15) 0.4864(4) 0.36744(14) 0.0689(10) Uani 1 1 d . . . . .
O7 O 0.77627(14) 0.4381(3) 0.39216(11) 0.0431(7) Uani 1 1 d . . . . .
O8 O 0.80929(14) 0.3691(3) 0.30205(10) 0.0462(7) Uani 1 1 d . . . . .
O9 O 0.85520(15) 0.2583(3) 0.38613(14) 0.0627(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N2 1.987(3) . ?
Mn1 N3 1.988(3) . ?
Mn1 N4 2.000(2) . ?
Mn1 N1 2.014(3) . ?
Mn1 O1 2.188(2) . ?
Mn1 O2 2.316(2) . ?
O1 H1 0.83(4) . ?
O1 H2 0.837(18) . ?
Cl1 O3 1.425(3) . ?
Cl1 O4 1.429(3) . ?
Cl1 O5 1.433(3) . ?
Cl1 O2 1.460(2) . ?
N1 C1 1.339(4) . ?
N1 C4 1.408(4) . ?
N2 C6 1.363(4) . ?
N2 C9 1.391(4) . ?
N3 C14 1.358(4) . ?
N3 C11 1.386(4) . ?
N4 C19 1.336(4) . ?
N4 C16 1.395(4) . ?
C1 C2 1.445(5) . ?
C1 C20 1.455(4) . ?
C2 C3 1.359(4) . ?
C2 C21 1.494(5) . ?
C3 C4 1.435(5) . ?
C3 C23 1.498(5) . ?
C4 C5 1.355(4) . ?
C5 C6 1.400(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.433(4) . ?
C7 C8 1.360(5) . ?
C7 C25 1.490(5) . ?
C8 C9 1.435(5) . ?
C8 C27 1.502(5) . ?
C9 C10 1.372(5) . ?
C10 C11 1.379(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.431(5) . ?
C12 C13 1.370(5) . ?
C12 C29 1.508(5) . ?
C13 C14 1.424(5) . ?
C13 C31 1.484(5) . ?
C14 C15 1.419(5) . ?
C15 C16 1.356(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.449(4) . ?
C17 C18 1.358(5) . ?
C17 C33 1.488(5) . ?
C18 C19 1.435(4) . ?
C18 C35 1.502(4) . ?
C19 C20 1.458(4) . ?
C20 C37 1.364(4) . ?
C21 C22 1.521(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.514(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.523(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.530(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.523(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34A 1.280(10) . ?
C33 C34 1.331(8) . ?
C33 H33A 0.9623 . ?
C33 H33B 0.9697 . ?
C33 H33C 0.9645 . ?
C33 H33D 0.9534 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35 C36 1.524(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C37 1.420(6) 2_655 ?
C37 H37A 0.9500 . ?
Cl2 O6 1.411(3) . ?
Cl2 O9 1.424(3) . ?
Cl2 O8 1.434(3) . ?
Cl2 O7 1.435(3) . ?

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 N3 90.48(11) . . ?
N2 Mn1 N4 177.74(11) . . ?
N3 Mn1 N4 89.86(11) . . ?
N2 Mn1 N1 90.06(11) . . ?
N3 Mn1 N1 175.98(10) . . ?
N4 Mn1 N1 89.44(11) . . ?
N2 Mn1 O1 91.06(10) . . ?
N3 Mn1 O1 94.84(10) . . ?
N4 Mn1 O1 91.14(10) . . ?
N1 Mn1 O1 89.13(10) . . ?
N2 Mn1 O2 88.40(9) . . ?
N3 Mn1 O2 89.97(10) . . ?
N4 Mn1 O2 89.37(9) . . ?
N1 Mn1 O2 86.07(10) . . ?
O1 Mn1 O2 175.17(9) . . ?
Mn1 O1 H1 112(3) . . ?
Mn1 O1 H2 113(3) . . ?
H1 O1 H2 116(4) . . ?
O3 Cl1 O4 110.70(19) . . ?
O3 Cl1 O5 110.10(19) . . ?
O4 Cl1 O5 110.45(17) . . ?
O3 Cl1 O2 109.11(18) . . ?
O4 Cl1 O2 108.03(15) . . ?
O5 Cl1 O2 108.38(15) . . ?
Cl1 O2 Mn1 134.14(13) . . ?
C1 N1 C4 105.7(3) . . ?
C1 N1 Mn1 128.3(2) . . ?
C4 N1 Mn1 126.0(2) . . ?
C6 N2 C9 105.9(3) . . ?
C6 N2 Mn1 127.8(2) . . ?
C9 N2 Mn1 125.9(2) . . ?
C14 N3 C11 105.7(3) . . ?
C14 N3 Mn1 127.8(2) . . ?
C11 N3 Mn1 126.5(2) . . ?
C19 N4 C16 105.7(2) . . ?
C19 N4 Mn1 127.2(2) . . ?
C16 N4 Mn1 126.1(2) . . ?
N1 C1 C2 111.7(3) . . ?
N1 C1 C20 120.8(3) . . ?
C2 C1 C20 127.5(3) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 C21 126.7(3) . . ?
C1 C2 C21 127.2(3) . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 C23 128.6(3) . . ?
C4 C3 C23 123.7(3) . . ?
C5 C4 N1 123.6(3) . . ?
C5 C4 C3 127.0(3) . . ?
N1 C4 C3 108.9(3) . . ?
C4 C5 C6 127.0(3) . . ?
C4 C5 H5A 116.5 . . ?
C6 C5 H5A 116.5 . . ?
N2 C6 C5 123.9(3) . . ?
N2 C6 C7 110.9(3) . . ?
C5 C6 C7 125.2(3) . . ?
C8 C7 C6 106.4(3) . . ?
C8 C7 C25 128.9(3) . . ?
C6 C7 C25 124.7(4) . . ?
C7 C8 C9 107.5(3) . . ?
C7 C8 C27 128.0(3) . . ?
C9 C8 C27 124.5(4) . . ?
C10 C9 N2 124.0(3) . . ?
C10 C9 C8 126.4(3) . . ?
N2 C9 C8 109.3(3) . . ?
C9 C10 C11 126.6(3) . . ?
C9 C10 H10A 116.7 . . ?
C11 C10 H10A 116.7 . . ?
C10 C11 N3 124.1(3) . . ?
C10 C11 C12 126.3(3) . . ?
N3 C11 C12 109.6(3) . . ?
C13 C12 C11 107.1(3) . . ?
C13 C12 C29 127.6(3) . . ?
C11 C12 C29 125.3(3) . . ?
C12 C13 C14 106.1(3) . . ?
C12 C13 C31 128.5(3) . . ?
C14 C13 C31 125.1(3) . . ?
N3 C14 C15 123.7(3) . . ?
N3 C14 C13 111.4(3) . . ?
C15 C14 C13 124.9(3) . . ?
C16 C15 C14 126.5(3) . . ?
C16 C15 H15A 116.8 . . ?
C14 C15 H15A 116.8 . . ?
C15 C16 N4 123.6(3) . . ?
C15 C16 C17 127.2(3) . . ?
N4 C16 C17 109.1(3) . . ?
C18 C17 C16 106.7(3) . . ?
C18 C17 C33 129.1(3) . . ?
C16 C17 C33 124.2(3) . . ?
C17 C18 C19 106.3(3) . . ?
C17 C18 C35 126.5(3) . . ?
C19 C18 C35 126.3(3) . . ?
N4 C19 C18 111.9(3) . . ?
N4 C19 C20 121.1(3) . . ?
C18 C19 C20 126.9(3) . . ?
C37 C20 C1 118.4(3) . . ?
C37 C20 C19 121.6(3) . . ?
C1 C20 C19 119.3(3) . . ?
C2 C21 C22 114.1(3) . . ?
C2 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C2 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 111.9(3) . . ?
C3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 112.5(3) . . ?
C7 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C7 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.0(3) . . ?
C8 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C8 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.6(3) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 111.3(3) . . ?
C13 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C13 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33 C17 121.4(6) . . ?
C34 C33 C17 116.7(5) . . ?
C34 C33 H33A 108.8 . . ?
C17 C33 H33A 108.7 . . ?
C34 C33 H33B 107.6 . . ?
C17 C33 H33B 108.2 . . ?
H33A C33 H33B 106.4 . . ?
C34A C33 H33C 105.2 . . ?
C17 C33 H33C 107.2 . . ?
C34A C33 H33D 107.4 . . ?
C17 C33 H33D 107.9 . . ?
H33C C33 H33D 106.9 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C18 C35 C36 111.0(3) . . ?
C18 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C18 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 C37 125.0(4) . 2_655 ?
C20 C37 H37A 117.5 . . ?
C37 C37 H37A 117.5 2_655 . ?
O6 Cl2 O9 111.7(2) . . ?
O6 Cl2 O8 109.83(18) . . ?
O9 Cl2 O8 107.45(19) . . ?
O6 Cl2 O7 110.79(19) . . ?
O9 Cl2 O7 109.45(17) . . ?
O8 Cl2 O7 107.45(16) . . ?

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
O3 Cl1 O2 Mn1 -69.1(3) . . . . ?
O4 Cl1 O2 Mn1 170.5(2) . . . . ?
O5 Cl1 O2 Mn1 50.8(3) . . . . ?
C4 N1 C1 C2 2.4(3) . . . . ?
Mn1 N1 C1 C2 -179.0(2) . . . . ?
C4 N1 C1 C20 -175.7(3) . . . . ?
Mn1 N1 C1 C20 2.8(4) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
C20 C1 C2 C3 178.6(3) . . . . ?
N1 C1 C2 C21 176.1(3) . . . . ?
C20 C1 C2 C21 -6.0(5) . . . . ?
C1 C2 C3 C4 -3.4(3) . . . . ?
C21 C2 C3 C4 -178.8(3) . . . . ?
C1 C2 C3 C23 -179.8(3) . . . . ?
C21 C2 C3 C23 4.7(5) . . . . ?
C1 N1 C4 C5 167.2(3) . . . . ?
Mn1 N1 C4 C5 -11.4(4) . . . . ?
C1 N1 C4 C3 -4.5(3) . . . . ?
Mn1 N1 C4 C3 176.9(2) . . . . ?
C2 C3 C4 C5 -166.4(3) . . . . ?
C23 C3 C4 C5 10.3(5) . . . . ?
C2 C3 C4 N1 5.0(3) . . . . ?
C23 C3 C4 N1 -178.3(3) . . . . ?
N1 C4 C5 C6 -1.8(5) . . . . ?
C3 C4 C5 C6 168.3(3) . . . . ?
C9 N2 C6 C5 -178.8(3) . . . . ?
Mn1 N2 C6 C5 -5.8(4) . . . . ?
C9 N2 C6 C7 -0.4(3) . . . . ?
Mn1 N2 C6 C7 172.6(2) . . . . ?
C4 C5 C6 N2 11.0(5) . . . . ?
C4 C5 C6 C7 -167.2(3) . . . . ?
N2 C6 C7 C8 0.3(4) . . . . ?
C5 C6 C7 C8 178.7(3) . . . . ?
N2 C6 C7 C25 -178.0(3) . . . . ?
C5 C6 C7 C25 0.4(5) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C25 C7 C8 C9 178.1(3) . . . . ?
C6 C7 C8 C27 -178.2(3) . . . . ?
C25 C7 C8 C27 -0.1(6) . . . . ?
C6 N2 C9 C10 -173.4(3) . . . . ?
Mn1 N2 C9 C10 13.5(4) . . . . ?
C6 N2 C9 C8 0.3(3) . . . . ?
Mn1 N2 C9 C8 -172.8(2) . . . . ?
C7 C8 C9 C10 173.4(3) . . . . ?
C27 C8 C9 C10 -8.4(5) . . . . ?
C7 C8 C9 N2 -0.1(4) . . . . ?
C27 C8 C9 N2 178.1(3) . . . . ?
N2 C9 C10 C11 1.8(5) . . . . ?
C8 C9 C10 C11 -170.8(3) . . . . ?
C9 C10 C11 N3 -8.6(5) . . . . ?
C9 C10 C11 C12 170.2(3) . . . . ?
C14 N3 C11 C10 178.7(3) . . . . ?
Mn1 N3 C11 C10 -0.6(4) . . . . ?
C14 N3 C11 C12 -0.2(3) . . . . ?
Mn1 N3 C11 C12 -179.6(2) . . . . ?
C10 C11 C12 C13 -178.7(3) . . . . ?
N3 C11 C12 C13 0.3(4) . . . . ?
C10 C11 C12 C29 -0.3(5) . . . . ?
N3 C11 C12 C29 178.6(3) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C29 C12 C13 C14 -178.5(3) . . . . ?
C11 C12 C13 C31 -174.9(3) . . . . ?
C29 C12 C13 C31 6.8(6) . . . . ?
C11 N3 C14 C15 -179.4(3) . . . . ?
Mn1 N3 C14 C15 -0.1(5) . . . . ?
C11 N3 C14 C13 0.1(4) . . . . ?
Mn1 N3 C14 C13 179.4(2) . . . . ?
C12 C13 C14 N3 0.1(4) . . . . ?
C31 C13 C14 N3 175.0(3) . . . . ?
C12 C13 C14 C15 179.6(3) . . . . ?
C31 C13 C14 C15 -5.5(6) . . . . ?
N3 C14 C15 C16 -5.5(6) . . . . ?
C13 C14 C15 C16 175.1(4) . . . . ?
C14 C15 C16 N4 -3.7(6) . . . . ?
C14 C15 C16 C17 179.3(4) . . . . ?
C19 N4 C16 C15 -173.3(3) . . . . ?
Mn1 N4 C16 C15 17.5(5) . . . . ?
C19 N4 C16 C17 4.1(4) . . . . ?
Mn1 N4 C16 C17 -165.1(2) . . . . ?
C15 C16 C17 C18 175.5(4) . . . . ?
N4 C16 C17 C18 -1.8(4) . . . . ?
C15 C16 C17 C33 -5.7(6) . . . . ?
N4 C16 C17 C33 177.0(4) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C33 C17 C18 C19 -179.9(4) . . . . ?
C16 C17 C18 C35 168.4(3) . . . . ?
C33 C17 C18 C35 -10.3(6) . . . . ?
C16 N4 C19 C18 -5.0(3) . . . . ?
Mn1 N4 C19 C18 164.1(2) . . . . ?
C16 N4 C19 C20 172.4(3) . . . . ?
Mn1 N4 C19 C20 -18.5(4) . . . . ?
C17 C18 C19 N4 3.9(4) . . . . ?
C35 C18 C19 N4 -165.7(3) . . . . ?
C17 C18 C19 C20 -173.2(3) . . . . ?
C35 C18 C19 C20 17.2(5) . . . . ?
N1 C1 C20 C37 134.4(3) . . . . ?
C2 C1 C20 C37 -43.4(5) . . . . ?
N1 C1 C20 C19 -36.1(4) . . . . ?
C2 C1 C20 C19 146.1(3) . . . . ?
N4 C19 C20 C37 -125.5(3) . . . . ?
C18 C19 C20 C37 51.4(5) . . . . ?
N4 C19 C20 C1 44.7(4) . . . . ?
C18 C19 C20 C1 -138.4(3) . . . . ?
C3 C2 C21 C22 112.1(4) . . . . ?
C1 C2 C21 C22 -62.4(4) . . . . ?
C2 C3 C23 C24 91.1(5) . . . . ?
C4 C3 C23 C24 -84.8(5) . . . . ?
C8 C7 C25 C26 -96.4(4) . . . . ?
C6 C7 C25 C26 81.4(4) . . . . ?
C7 C8 C27 C28 89.3(4) . . . . ?
C9 C8 C27 C28 -88.6(4) . . . . ?
C13 C12 C29 C30 104.7(4) . . . . ?
C11 C12 C29 C30 -73.3(4) . . . . ?
C12 C13 C31 C32 92.4(4) . . . . ?
C14 C13 C31 C32 -81.4(4) . . . . ?
C18 C17 C33 C34A 114.7(7) . . . . ?
C16 C17 C33 C34A -63.9(8) . . . . ?
C18 C17 C33 C34 -82.3(7) . . . . ?
C16 C17 C33 C34 99.1(7) . . . . ?
C17 C18 C35 C36 -82.0(4) . . . . ?
C19 C18 C35 C36 85.6(4) . . . . ?
C1 C20 C37 C37 -167.03(19) . . . 2_655 ?
C19 C20 C37 C37 3.2(4) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O8 0.83(4) 1.97(4) 2.790(3) 168(4) .
O1 H1 O8 0.83(4) 1.97(4) 2.790(3) 168(4) .
O1 H2 O7 0.837(18) 2.055(19) 2.889(4) 175(4) 2_655
O1 H2 O7 0.837(18) 2.055(19) 2.889(4) 175(4) 2_655

_refine_diff_density_max         0.510
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3



