# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1_REDCELL_phase_1
_audit_block_doi                 10.5517/ccdc.csd.cc23mpyd
_database_code_depnum_ccdc_archive 'CCDC 1955354'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c9dt03765a 2019
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2019-09-22 deposited with the CCDC.	2019-10-31 downloaded from the CCDC.
;

_pd_block_id                     2019-09-22T12:41|1_REDCELL_phase1|y||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   1_desolvated
_cell_length_a                   11.1209(14)
_cell_length_b                   11.7057(15)
_cell_length_c                   12.9986(20)
_cell_angle_alpha                73.641(9)
_cell_angle_beta                 67.838(8)
_cell_angle_gamma                70.429(6)
_cell_volume                     1453.02(19)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mn Mn1 0.5 0.5 -0.5 0.5 Uiso 0.038 1
C C2 0.39833 0.27194 -0.08577 1.0 Uiso 0.038 2
Cl Cl3 0.27873 0.64257 -0.4564 1.0 Uiso 0.038 2
C C4 0.34961 0.46229 0.35486 1.0 Uiso 0.038 2
H H5 0.30527 0.54577 0.35207 1.0 Uiso 0.076 2
N N6 0.43546 0.41677 0.41073 1.0 Uiso 0.038 2
C C7 0.36805 0.18907 0.04566 1.0 Uiso 0.038 2
H H8 0.43923 0.11837 0.03503 1.0 Uiso 0.076 2
O O9 0.14641 0.04419 0.44412 1.0 Uiso 0.038 2
C C10 0.24538 0.0897 0.19611 1.0 Uiso 0.038 2
C C11 0.25511 0.15705 0.27407 1.0 Uiso 0.038 2
N N12 0.11432 0.34342 0.18271 1.0 Uiso 0.038 2
C C13 0.49256 0.2971 0.41984 1.0 Uiso 0.038 2
H H14 0.55095 0.26381 0.46285 1.0 Uiso 0.076 2
O O15 0.36163 0.02514 0.40981 1.0 Uiso 0.038 2
N N16 0.43231 0.39459 -0.31326 1.0 Uiso 0.038 2
O O17 0.22416 -0.00816 0.23286 1.0 Uiso 0.038 2
C C18 0.5155 0.28619 -0.28712 1.0 Uiso 0.038 2
H H19 0.5835 0.24999 -0.34419 1.0 Uiso 0.076 2
C C20 0.30421 0.38143 -0.11028 1.0 Uiso 0.038 2
H H21 0.23919 0.41903 -0.05514 1.0 Uiso 0.076 2
C C22 0.12308 0.27197 0.28983 1.0 Uiso 0.038 2
H H23 0.04333 0.24125 0.32873 1.0 Uiso 0.076 2
H H24 0.12676 0.32285 0.33507 1.0 Uiso 0.076 2
O O25 0.2035 0.14717 -0.06891 1.0 Uiso 0.038 2
C C26 0.24245 0.15596 0.09095 1.0 Uiso 0.038 2
C C27 0.32907 0.4398 -0.22663 1.0 Uiso 0.038 2
H H28 0.27728 0.51468 -0.24232 1.0 Uiso 0.076 2
C C29 0.40142 0.26899 0.28986 1.0 Uiso 0.038 2
C C30 0.26524 0.06564 0.38473 1.0 Uiso 0.038 2
C C31 0.47754 0.21887 0.36266 1.0 Uiso 0.038 2
H H32 0.51536 0.13645 0.37463 1.0 Uiso 0.076 2
C C33 0.11218 0.27409 0.10664 1.0 Uiso 0.038 2
H H34 0.11209 0.32729 0.03354 1.0 Uiso 0.076 2
H H35 0.03176 0.24556 0.13623 1.0 Uiso 0.076 2
C C36 0.4966 0.2263 -0.17653 1.0 Uiso 0.038 2
H H37 0.54885 0.14636 -0.16396 1.0 Uiso 0.076 2
C C38 0.23815 0.07844 0.01824 1.0 Uiso 0.038 2
C C39 0.38995 0.19708 0.21732 1.0 Uiso 0.038 2
H H40 0.46211 0.12458 0.2108 1.0 Uiso 0.076 2
O O41 0.23848 -0.02842 0.04704 1.0 Uiso 0.038 2
C C42 0.5344 0.29006 0.05508 1.0 Uiso 0.038 2
H H43 0.55345 0.32293 0.10169 1.0 Uiso 0.076 2
H H44 0.53918 0.34813 -0.01898 1.0 Uiso 0.076 2
H H45 0.60147 0.2153 0.03466 1.0 Uiso 0.076 2
C C46 0.01201 0.5464 0.24055 1.0 Uiso 0.038 2
C C47 -0.09051 0.60501 0.32424 1.0 Uiso 0.038 2
H H48 -0.174 0.58875 0.35043 1.0 Uiso 0.076 2
C C49 -0.00043 0.45231 0.19581 1.0 Uiso 0.038 2
H H50 -0.01368 0.48816 0.12272 1.0 Uiso 0.076 2
H H51 -0.08001 0.42574 0.24533 1.0 Uiso 0.076 2
C C52 0.32788 0.39642 0.29399 1.0 Uiso 0.038 2
H H53 0.27229 0.43539 0.24881 1.0 Uiso 0.076 2
C C54 -0.06912 0.68986 0.36773 1.0 Uiso 0.038 2
H H55 -0.13809 0.72989 0.42335 1.0 Uiso 0.076 2
C C56 0.05502 0.71571 0.32772 1.0 Uiso 0.038 2
H H57 0.06955 0.77193 0.35725 1.0 Uiso 0.076 2
C C58 0.15754 0.65705 0.244 1.0 Uiso 0.038 2
H H59 0.2413 0.67284 0.21822 1.0 Uiso 0.076 2
C C60 0.14899 -0.05543 0.5433 1.0 Uiso 0.038 2
H H61 0.16627 -0.02872 0.59881 1.0 Uiso 0.076 2
H H62 0.21834 -0.12563 0.51965 1.0 Uiso 0.076 2
H H63 0.06407 -0.07605 0.57533 1.0 Uiso 0.076 2
N N64 0.397 0.2639 0.10668 1.0 Uiso 0.038 2
C C65 0.1361 0.57229 0.20041 1.0 Uiso 0.038 2
H H66 0.20539 0.53169 0.14531 1.0 Uiso 0.076 2
C C67 0.17894 0.07087 -0.13651 1.0 Uiso 0.038 2
H H68 0.25831 0.00812 -0.15981 1.0 Uiso 0.076 2
H H69 0.15601 0.12227 -0.20156 1.0 Uiso 0.076 2
H H70 0.10712 0.03391 -0.08774 1.0 Uiso 0.076 2

loop_
_atom_type_symbol
_atom_type_number_in_cell
Mn 0.5
C 58.0
Cl 2.0
H 60.0
N 8.0
O 10.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C29 H30 Cl Mn0.5 N4 O5'
_chemical_formula_weight         578.01
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl3 2.42709(29) . 1_555 N
Mn1 Cl3 2.42709(29) . -1_664 N
Mn1 N6 2.13187(20) . 1_554 N
Mn1 N6 2.13187(20) . -1_665 N
Mn1 N16 2.3532(4) . 1_555 N
Mn1 N16 2.3532(4) . -1_664 N
C2 C7 1.68062(26) . 1_555 N
C2 H8 2.07482(29) . 1_555 N
C2 C20 1.40092(16) . 1_555 N
C2 H21 2.01693(24) . 1_555 N
C2 C36 1.36483(19) . 1_555 N
C2 H37 1.97625(25) . 1_555 N
Cl3 Mn1 2.42709(29) . 1_555 N
Cl3 H14 2.45255(24) . -1_665 N
Cl3 H19 2.6657(4) . -1_664 N
Cl3 H62 2.52422(33) . 1_564 N
C4 H5 0.93276(12) . 1_555 N
C4 N6 1.29883(15) . 1_555 N
C4 C13 2.23908(26) . 1_555 N
C4 C52 1.37546(14) . 1_555 N
C4 H53 2.01470(22) . 1_555 N
H5 C4 0.93276(12) . 1_555 N
H5 N6 1.91768(22) . 1_555 N
H5 C52 1.99886(24) . 1_555 N
N6 Mn1 2.13187(20) . 1_556 N
N6 C4 1.29883(15) . 1_555 N
N6 H5 1.91768(22) . 1_555 N
N6 C13 1.32173(17) . 1_555 N
N6 H14 1.93575(22) . 1_555 N
C7 C2 1.68062(26) . 1_555 N
C7 H8 0.93468(11) . 1_555 N
C7 C10 2.19255(29) . 1_555 N
C7 C26 1.43584(18) . 1_555 N
C7 N64 1.50751(15) . 1_555 N
H8 C2 2.07482(29) . 1_555 N
H8 C7 0.93468(11) . 1_555 N
H8 C26 1.96109(27) . 1_555 N
H8 N64 2.00438(25) . 1_555 N
O9 C30 1.32241(17) . 1_555 N
O9 C60 1.47686(21) . 1_555 N
O9 H61 2.01549(31) . 1_555 N
O9 H62 1.99574(25) . 1_555 N
O9 H63 2.01522(27) . 1_555 N
C10 C7 2.19255(29) . 1_555 N
C10 C11 1.50002(17) . 1_555 N
C10 O17 1.17637(15) . 1_555 N
C10 C26 1.37496(21) . 1_555 N
C11 C10 1.50002(17) . 1_555 N
C11 C22 1.61630(19) . 1_555 N
C11 C30 1.54957(23) . 1_555 N
C11 C39 1.56649(19) . 1_555 N
C11 H40 2.06922(28) . 1_555 N
N12 C22 1.42807(22) . 1_555 N
N12 H23 1.96966(28) . 1_555 N
N12 H24 1.97862(31) . 1_555 N
N12 C33 1.45604(17) . 1_555 N
N12 H34 2.01048(30) . 1_555 N
N12 H35 2.00840(17) . 1_555 N
N12 C49 1.46654(17) . 1_555 N
N12 H50 1.99563(23) . 1_555 N
N12 H51 1.99529(26) . 1_555 N
C13 C4 2.23908(26) . 1_555 N
C13 N6 1.32173(17) . 1_555 N
C13 H14 0.93154(11) . 1_555 N
C13 C31 1.41355(15) . 1_555 N
C13 H32 2.03380(25) . 1_555 N
H14 Cl3 2.45255(24) . -1_665 N
H14 N6 1.93575(22) . 1_555 N
H14 C13 0.93154(11) . 1_555 N
H14 C31 2.02847(21) . 1_555 N
O15 C30 1.14734(14) . 1_555 N
N16 Mn1 2.3532(4) . 1_555 N
N16 C18 1.33768(15) . 1_555 N
N16 H19 1.95462(23) . 1_555 N
N16 C27 1.34889(19) . 1_555 N
N16 H28 1.92505(24) . 1_555 N
O17 C10 1.17637(15) . 1_555 N
C18 N16 1.33768(15) . 1_555 N
C18 H19 0.91707(13) . 1_555 N
C18 C36 1.38025(22) . 1_555 N
C18 H37 1.98612(28) . 1_555 N
H19 Cl3 2.6657(4) . -1_664 N
H19 N16 1.95462(23) . 1_555 N
H19 C18 0.91707(13) . 1_555 N
H19 C36 2.00267(32) . 1_555 N
C20 C2 1.40092(16) . 1_555 N
C20 H21 0.89644(12) . 1_555 N
C20 C27 1.43518(23) . 1_555 N
C20 H28 2.00879(29) . 1_555 N
H21 C2 2.01693(24) . 1_555 N
H21 C20 0.89644(12) . 1_555 N
H21 C27 2.05031(33) . 1_555 N
H21 H34 1.88949(22) . 1_555 N
C22 C11 1.61630(19) . 1_555 N
C22 N12 1.42807(22) . 1_555 N
C22 H23 0.97186(12) . 1_555 N
C22 H24 0.96648(11) . 1_555 N
H23 N12 1.96966(28) . 1_555 N
H23 C22 0.97186(12) . 1_555 N
H23 H24 1.57344(15) . 1_555 N
H24 N12 1.97862(31) . 1_555 N
H24 C22 0.96648(11) . 1_555 N
H24 H23 1.57344(15) . 1_555 N
O25 C38 1.29901(19) . 1_555 N
O25 C67 1.55917(16) . 1_555 N
C26 C7 1.43584(18) . 1_555 N
C26 H8 1.96109(27) . 1_555 N
C26 C10 1.37496(21) . 1_555 N
C26 C33 1.62673(19) . 1_555 N
C26 C38 1.50510(17) . 1_555 N
C27 N16 1.34889(19) . 1_555 N
C27 C20 1.43518(23) . 1_555 N
C27 H21 2.05031(33) . 1_555 N
C27 H28 0.88952(10) . 1_555 N
H28 N16 1.92505(24) . 1_555 N
H28 C20 2.00879(29) . 1_555 N
H28 C27 0.88952(10) . 1_555 N
C29 C31 1.38390(17) . 1_555 N
C29 H32 2.00004(24) . 1_555 N
C29 C39 1.49124(17) . 1_555 N
C29 H40 2.01504(25) . 1_555 N
C29 C52 1.44611(18) . 1_555 N
C29 H53 2.06388(24) . 1_555 N
C30 O9 1.32241(17) . 1_555 N
C30 C11 1.54957(23) . 1_555 N
C30 O15 1.14734(14) . 1_555 N
C31 C13 1.41355(15) . 1_555 N
C31 H14 2.02847(21) . 1_555 N
C31 C29 1.38390(17) . 1_555 N
C31 H32 0.90823(12) . 1_555 N
H32 C13 2.03380(25) . 1_555 N
H32 C29 2.00004(24) . 1_555 N
H32 C31 0.90823(12) . 1_555 N
C33 N12 1.45604(17) . 1_555 N
C33 C26 1.62673(19) . 1_555 N
C33 H34 0.97863(15) . 1_555 N
C33 H35 0.96304(12) . 1_555 N
H34 N12 2.01048(30) . 1_555 N
H34 H21 1.88949(22) . 1_555 N
H34 C33 0.97863(15) . 1_555 N
H34 H35 1.56482(21) . 1_555 N
H35 N12 2.00840(17) . 1_555 N
H35 C33 0.96304(12) . 1_555 N
H35 H34 1.56482(21) . 1_555 N
C36 C2 1.36483(19) . 1_555 N
C36 C18 1.38025(22) . 1_555 N
C36 H19 2.00267(32) . 1_555 N
C36 H37 0.92800(11) . 1_555 N
H37 C2 1.97625(25) . 1_555 N
H37 C18 1.98612(28) . 1_555 N
H37 C36 0.92800(11) . 1_555 N
C38 O25 1.29901(19) . 1_555 N
C38 C26 1.50510(17) . 1_555 N
C38 O41 1.19962(16) . 1_555 N
C39 C11 1.56649(19) . 1_555 N
C39 C29 1.49124(17) . 1_555 N
C39 H40 0.95100(11) . 1_555 N
C39 N64 1.41727(22) . 1_555 N
H40 C11 2.06922(28) . 1_555 N
H40 C29 2.01504(25) . 1_555 N
H40 C39 0.95100(11) . 1_555 N
H40 N64 1.92888(25) . 1_555 N
O41 C38 1.19962(16) . 1_555 N
C42 H43 0.91797(10) . 1_555 N
C42 H44 1.00431(15) . 1_555 N
C42 H45 0.96795(12) . 1_555 N
C42 N64 1.51757(19) . 1_555 N
H43 C42 0.91797(10) . 1_555 N
H43 H44 1.57109(24) . 1_555 N
H43 H45 1.56468(20) . 1_555 N
H43 N64 2.05037(22) . 1_555 N
H44 C42 1.00431(15) . 1_555 N
H44 H43 1.57109(24) . 1_555 N
H44 H45 1.55427(20) . 1_555 N
H45 C42 0.96795(12) . 1_555 N
H45 H43 1.56468(20) . 1_555 N
H45 H44 1.55427(20) . 1_555 N
H45 N64 2.04889(28) . 1_555 N
C46 C47 1.38367(19) . 1_555 N
C46 H48 2.01184(27) . 1_555 N
C46 C49 1.44709(15) . 1_555 N
C46 H50 1.98521(24) . 1_555 N
C46 H51 1.97911(19) . 1_555 N
C46 C65 1.38432(17) . 1_555 N
C46 H66 2.01263(27) . 1_555 N
C47 C46 1.38367(19) . 1_555 N
C47 H48 0.92607(12) . 1_555 N
C47 C54 1.39241(14) . 1_555 N
C47 H55 2.02607(26) . 1_555 N
H48 C46 2.01184(27) . 1_555 N
H48 C47 0.92607(12) . 1_555 N
H48 C54 2.02103(18) . 1_555 N
C49 N12 1.46654(17) . 1_555 N
C49 C46 1.44709(15) . 1_555 N
C49 H50 0.96954(15) . 1_555 N
C49 H51 0.96755(12) . 1_555 N
H50 N12 1.99563(23) . 1_555 N
H50 C46 1.98521(24) . 1_555 N
H50 C49 0.96954(15) . 1_555 N
H50 H51 1.56084(23) . 1_555 N
H51 N12 1.99529(26) . 1_555 N
H51 C46 1.97911(19) . 1_555 N
H51 C49 0.96755(12) . 1_555 N
H51 H50 1.56084(23) . 1_555 N
C52 C4 1.37546(14) . 1_555 N
C52 H5 1.99886(24) . 1_555 N
C52 C29 1.44611(18) . 1_555 N
C52 H53 0.93234(11) . 1_555 N
H53 C4 2.01470(22) . 1_555 N
H53 C29 2.06388(24) . 1_555 N
H53 C52 0.93234(11) . 1_555 N
H53 C65 1.94491(22) . 1_555 N
H53 H66 1.72433(23) . 1_555 N
C54 C47 1.39241(14) . 1_555 N
C54 H48 2.02103(18) . 1_555 N
C54 H55 0.92858(13) . 1_555 N
C54 C56 1.38473(17) . 1_555 N
C54 H57 2.01987(20) . 1_555 N
H55 C47 2.02607(26) . 1_555 N
H55 C54 0.92858(13) . 1_555 N
H55 C56 2.01201(27) . 1_555 N
C56 C54 1.38473(17) . 1_555 N
C56 H55 2.01201(27) . 1_555 N
C56 H57 0.93104(9) . 1_555 N
C56 C58 1.38415(19) . 1_555 N
C56 H59 2.01260(27) . 1_555 N
H57 C54 2.01987(20) . 1_555 N
H57 C56 0.93104(9) . 1_555 N
H57 C58 2.01978(27) . 1_555 N
C58 C56 1.38415(19) . 1_555 N
C58 H57 2.01978(27) . 1_555 N
C58 H59 0.92691(12) . 1_555 N
C58 C65 1.39270(14) . 1_555 N
C58 H66 2.02597(26) . 1_555 N
H59 C56 2.01260(27) . 1_555 N
H59 C58 0.92691(12) . 1_555 N
H59 C65 2.02194(18) . 1_555 N
C60 O9 1.47686(21) . 1_555 N
C60 H61 0.96299(11) . 1_555 N
C60 H62 0.95048(12) . 1_555 N
C60 H63 0.96067(12) . 1_555 N
H61 O9 2.01549(31) . 1_555 N
H61 C60 0.96299(11) . 1_555 N
H61 H62 1.56489(20) . 1_555 N
H61 H63 1.57184(15) . 1_555 N
H62 Cl3 2.52422(33) . 1_546 N
H62 O9 1.99574(25) . 1_555 N
H62 C60 0.95048(12) . 1_555 N
H62 H61 1.56489(20) . 1_555 N
H62 H63 1.56102(21) . 1_555 N
H63 O9 2.01522(27) . 1_555 N
H63 C60 0.96067(12) . 1_555 N
H63 H61 1.57184(15) . 1_555 N
H63 H62 1.56102(21) . 1_555 N
N64 C7 1.50751(15) . 1_555 N
N64 H8 2.00438(25) . 1_555 N
N64 C39 1.41727(22) . 1_555 N
N64 H40 1.92888(25) . 1_555 N
N64 C42 1.51757(19) . 1_555 N
N64 H43 2.05037(22) . 1_555 N
N64 H45 2.04889(28) . 1_555 N
C65 C46 1.38432(17) . 1_555 N
C65 H53 1.94491(22) . 1_555 N
C65 C58 1.39270(14) . 1_555 N
C65 H59 2.02194(18) . 1_555 N
C65 H66 0.92875(13) . 1_555 N
H66 C46 2.01263(27) . 1_555 N
H66 H53 1.72433(23) . 1_555 N
H66 C58 2.02597(26) . 1_555 N
H66 C65 0.92875(13) . 1_555 N
C67 O25 1.55917(16) . 1_555 N
C67 H68 0.94849(11) . 1_555 N
C67 H69 0.95670(14) . 1_555 N
C67 H70 0.96024(12) . 1_555 N
H68 C67 0.94849(11) . 1_555 N
H68 H69 1.55341(18) . 1_555 N
H68 H70 1.55775(21) . 1_555 N
H69 C67 0.95670(14) . 1_555 N
H69 H68 1.55341(18) . 1_555 N
H69 H70 1.56914(23) . 1_555 N
H70 C67 0.96024(12) . 1_555 N
H70 H68 1.55775(21) . 1_555 N
H70 H69 1.56914(23) . 1_555 N

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Mn1 Cl3 180.0 1_555 . -1_664 N
Cl3 Mn1 N6 88.813(10) 1_555 . 1_554 N
Cl3 Mn1 N6 91.187(10) 1_555 . -1_665 N
Cl3 Mn1 N6 91.187(10) -1_664 . 1_554 N
Cl3 Mn1 N6 88.813(10) -1_664 . -1_665 N
N6 Mn1 N6 180.0 1_554 . -1_665 N
C7 C2 C20 119.793(9) 1_555 . 1_555 N
C7 C2 C36 122.745(10) 1_555 . 1_555 N
C20 C2 C36 116.056(10) 1_555 . 1_555 N
H5 C4 N6 117.544(7) 1_555 . 1_555 N
H5 C4 C52 118.733(9) 1_555 . 1_555 N
N6 C4 C52 123.570(7) 1_555 . 1_555 N
Mn1 N6 C4 131.417(7) 1_556 . 1_555 N
Mn1 N6 C13 111.146(9) 1_556 . 1_555 N
C4 N6 C13 117.390(6) 1_555 . 1_555 N
C2 C7 H8 101.135(11) 1_555 . 1_555 N
C2 C7 C26 115.197(8) 1_555 . 1_555 N
C2 C7 N64 101.499(11) 1_555 . 1_555 N
H8 C7 C26 109.831(10) 1_555 . 1_555 N
H8 C7 N64 108.011(9) 1_555 . 1_555 N
C26 C7 N64 119.373(8) 1_555 . 1_555 N
C30 O9 C60 113.698(8) 1_555 . 1_555 N
C11 C10 O17 118.422(9) 1_555 . 1_555 N
C11 C10 C26 116.121(10) 1_555 . 1_555 N
O17 C10 C26 124.729(7) 1_555 . 1_555 N
C10 C11 C22 105.473(9) 1_555 . 1_555 N
C10 C11 C30 108.381(11) 1_555 . 1_555 N
C10 C11 C39 107.595(9) 1_555 . 1_555 N
C22 C11 C30 114.479(10) 1_555 . 1_555 N
C22 C11 C39 113.391(10) 1_555 . 1_555 N
C30 C11 C39 107.228(9) 1_555 . 1_555 N
C22 N12 C33 114.255(11) 1_555 . 1_555 N
C22 N12 C49 111.238(10) 1_555 . 1_555 N
C33 N12 C49 110.705(9) 1_555 . 1_555 N
N6 C13 H14 117.378(7) 1_555 . 1_555 N
N6 C13 C31 124.174(8) 1_555 . 1_555 N
H14 C13 C31 118.307(8) 1_555 . 1_555 N
C18 N16 C27 116.498(10) 1_555 . 1_555 N
N16 C18 H19 119.018(10) 1_555 . 1_555 N
N16 C18 C36 120.951(9) 1_555 . 1_555 N
H19 C18 C36 119.969(10) 1_555 . 1_555 N
C2 C20 H21 121.219(10) 1_555 . 1_555 N
C2 C20 C27 116.716(10) 1_555 . 1_555 N
H21 C20 C27 121.395(10) 1_555 . 1_555 N
C11 C22 N12 110.600(10) 1_555 . 1_555 N
C11 C22 H23 109.394(10) 1_555 . 1_555 N
C11 C22 H24 109.511(9) 1_555 . 1_555 N
N12 C22 H23 108.825(9) 1_555 . 1_555 N
N12 C22 H24 109.941(11) 1_555 . 1_555 N
H23 C22 H24 108.533(9) 1_555 . 1_555 N
C38 O25 C67 111.858(10) 1_555 . 1_555 N
C7 C26 C10 102.508(9) 1_555 . 1_555 N
C7 C26 C33 113.373(10) 1_555 . 1_555 N
C7 C26 C38 109.826(8) 1_555 . 1_555 N
C10 C26 C33 108.406(10) 1_555 . 1_555 N
C10 C26 C38 111.732(11) 1_555 . 1_555 N
C33 C26 C38 110.750(9) 1_555 . 1_555 N
N16 C27 C20 124.948(9) 1_555 . 1_555 N
N16 C27 H28 117.151(10) 1_555 . 1_555 N
C20 C27 H28 117.634(10) 1_555 . 1_555 N
C31 C29 C39 123.371(8) 1_555 . 1_555 N
C31 C29 C52 114.161(8) 1_555 . 1_555 N
C39 C29 C52 122.400(8) 1_555 . 1_555 N
O9 C30 C11 109.261(9) 1_555 . 1_555 N
O9 C30 O15 126.510(9) 1_555 . 1_555 N
C11 C30 O15 124.225(7) 1_555 . 1_555 N
C13 C31 C29 119.134(8) 1_555 . 1_555 N
C13 C31 H32 120.764(9) 1_555 . 1_555 N
C29 C31 H32 120.084(7) 1_555 . 1_555 N
N12 C33 C26 109.733(9) 1_555 . 1_555 N
N12 C33 H34 109.777(11) 1_555 . 1_555 N
N12 C33 H35 110.588(8) 1_555 . 1_555 N
C26 C33 H34 110.251(10) 1_555 . 1_555 N
C26 C33 H35 109.067(10) 1_555 . 1_555 N
H34 C33 H35 107.394(8) 1_555 . 1_555 N
C2 C36 C18 124.507(9) 1_555 . 1_555 N
C2 C36 H37 117.805(10) 1_555 . 1_555 N
C18 C36 H37 117.386(10) 1_555 . 1_555 N
O25 C38 C26 110.870(10) 1_555 . 1_555 N
O25 C38 O41 122.687(7) 1_555 . 1_555 N
C26 C38 O41 124.751(9) 1_555 . 1_555 N
C11 C39 C29 109.519(9) 1_555 . 1_555 N
C11 C39 H40 108.054(10) 1_555 . 1_555 N
C11 C39 N64 110.085(8) 1_555 . 1_555 N
C29 C39 H40 109.188(9) 1_555 . 1_555 N
C29 C39 N64 112.445(11) 1_555 . 1_555 N
H40 C39 N64 107.432(10) 1_555 . 1_555 N
H43 C42 H44 109.550(11) 1_555 . 1_555 N
H43 C42 H45 112.101(9) 1_555 . 1_555 N
H43 C42 N64 112.324(9) 1_555 . 1_555 N
H44 C42 H45 103.994(11) 1_555 . 1_555 N
H44 C42 N64 109.496(8) 1_555 . 1_555 N
H45 C42 N64 109.032(9) 1_555 . 1_555 N
C42 H44 H45 37.178(7) 1_555 . 1_555 N
C42 H45 H44 38.828(7) 1_555 . 1_555 N
C47 C46 C49 123.263(9) 1_555 . 1_555 N
C47 C46 C65 119.698(8) 1_555 . 1_555 N
C49 C46 C65 116.941(7) 1_555 . 1_555 N
C46 C47 H48 119.845(8) 1_555 . 1_555 N
C46 C47 C54 120.180(9) 1_555 . 1_555 N
H48 C47 C54 119.966(7) 1_555 . 1_555 N
N12 C49 C46 115.243(9) 1_555 . 1_555 N
N12 C49 H50 108.277(10) 1_555 . 1_555 N
N12 C49 H51 108.368(11) 1_555 . 1_555 N
C46 C49 H50 108.858(10) 1_555 . 1_555 N
C46 C49 H51 108.459(9) 1_555 . 1_555 N
H50 C49 H51 107.367(9) 1_555 . 1_555 N
C4 C52 C29 120.495(8) 1_555 . 1_555 N
C4 C52 H53 120.400(8) 1_555 . 1_555 N
C29 C52 H53 118.801(7) 1_555 . 1_555 N
C47 C54 H55 120.280(9) 1_555 . 1_555 N
C47 C54 C56 120.164(7) 1_555 . 1_555 N
H55 C54 C56 119.554(8) 1_555 . 1_555 N
C54 C56 H57 120.162(7) 1_555 . 1_555 N
C54 C56 C58 119.628(8) 1_555 . 1_555 N
H57 C56 C58 120.209(9) 1_555 . 1_555 N
C56 C58 H59 119.808(8) 1_555 . 1_555 N
C56 C58 C65 120.211(9) 1_555 . 1_555 N
H59 C58 C65 119.963(7) 1_555 . 1_555 N
O9 C60 H61 109.591(11) 1_555 . 1_555 N
O9 C60 H62 108.664(11) 1_555 . 1_555 N
O9 C60 H63 109.713(8) 1_555 . 1_555 N
H61 C60 H62 109.734(9) 1_555 . 1_555 N
H61 C60 H63 109.593(9) 1_555 . 1_555 N
H62 C60 H63 109.530(9) 1_555 . 1_555 N
C7 N64 C39 107.834(10) 1_555 . 1_555 N
C7 N64 C42 115.596(8) 1_555 . 1_555 N
C39 N64 C42 106.520(8) 1_555 . 1_555 N
C46 C65 C58 120.119(7) 1_555 . 1_555 N
C46 C65 H66 119.643(8) 1_555 . 1_555 N
C58 C65 H66 120.228(9) 1_555 . 1_555 N
O25 C67 H68 108.977(9) 1_555 . 1_555 N
O25 C67 H69 110.890(10) 1_555 . 1_555 N
O25 C67 H70 108.426(10) 1_555 . 1_555 N
H68 C67 H69 109.244(10) 1_555 . 1_555 N
H68 C67 H70 109.396(11) 1_555 . 1_555 N
H69 C67 H70 109.883(10) 1_555 . 1_555 N
C67 H68 H69 35.553(7) 1_555 . 1_555 N
C67 H68 H70 35.552(6) 1_555 . 1_555 N
H69 H68 H70 60.577(9) 1_555 . 1_555 N
C67 H69 H68 35.202(6) 1_555 . 1_555 N
C67 H70 H68 35.052(6) 1_555 . 1_555 N
####################################################################### 
# 
# 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_1_TCM_oNT
_audit_block_doi                 10.5517/ccdc.csd.cc23800f
_database_code_depnum_ccdc_archive 'CCDC 1944103'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c9dt03765a 2019
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2019-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H60 Cl2 Mn N8 O10, C6 N O2, C H Cl3'
_chemical_formula_sum            'C65 H61 Cl5 Mn N9 O12'
_chemical_formula_weight         1392.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   23.669(2)
_cell_length_b                   26.279(2)
_cell_length_c                   10.8841(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6769.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      4.10
_cell_measurement_theta_max      67.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.952
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38299
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.735
_diffrn_reflns_theta_max         67.834
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6174
_reflns_number_gt                5431
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1577P)²+10.5137P] 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         6174
_refine_ls_number_parameters     424
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2520
_refine_ls_wR_factor_gt          0.2417
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.073
_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
O4S O 0.2224(3) 0.750000 0.8097(8) 0.113(3) Uani 1 2 d DS T P . .
N2S N 0.2713(4) 0.750000 0.7909(10) 0.109(4) Uani 1 2 d DS T P . .
C2S C 0.2600(14) 0.750000 1.031(3) 0.150 Uiso 0.5 2 d DS U P . .
C3S C 0.3130(14) 0.750000 0.985(3) 0.150 Uiso 0.5 2 d DS U P . .
C5S C 0.3764(12) 0.750000 0.805(3) 0.150 Uiso 0.5 2 d DS U P . .
C4S C 0.3223(13) 0.750000 0.858(3) 0.150 Uiso 0.5 2 d DS U P . .
C8S C 0.3626(12) 0.750000 1.056(3) 0.150 Uiso 0.5 2 d DS U P . .
C7S C 0.4168(13) 0.750000 1.016(3) 0.150 Uiso 0.5 2 d DS U P . .
C6S C 0.4218(13) 0.750000 0.883(3) 0.150 Uiso 0.5 2 d DS U P . .
C2A C 0.3554(11) 0.750000 0.931(3) 0.150 Uiso 0.5 2 d DS U P . .
C4A C 0.3477(12) 0.750000 1.151(3) 0.150 Uiso 0.5 2 d DS U P . .
C1A C 0.2958(11) 0.750000 0.9259(15) 0.150 Uiso 0.5 2 d DS U P . .
C5A C 0.2883(12) 0.750000 1.147(3) 0.150 Uiso 0.5 2 d DS U P . .
C3A C 0.3822(14) 0.750000 1.046(3) 0.150 Uiso 0.5 2 d DS U P . .
O11S O 0.2888(5) 0.750000 0.6884(11) 0.158(4) Uiso 1 2 d DS . P . .
Mn1 Mn 0.01300(3) 0.750000 -0.01409(8) 0.0342(3) Uani 1 2 d S T P . .
Cl2 Cl -0.01801(6) 0.750000 0.20306(13) 0.0478(4) Uani 1 2 d S T P . .
Cl3 Cl 0.04611(6) 0.750000 -0.22567(13) 0.0515(4) Uani 1 2 d S T P . .
N1 N 0.07372(13) 0.68164(13) 0.0281(3) 0.0408(7) Uani 1 1 d . . . . .
C3 C 0.13478(15) 0.59096(14) 0.0564(3) 0.0345(7) Uani 1 1 d . . . . .
C4 C 0.08394(16) 0.59881(15) 0.1172(4) 0.0415(9) Uani 1 1 d . . . . .
H4 H 0.068930 0.573528 0.167332 0.050 Uiso 1 1 calc R U . . .
C5 C 0.05609(16) 0.64414(16) 0.1029(4) 0.0435(9) Uani 1 1 d . . . . .
H5 H 0.023050 0.649259 0.147418 0.052 Uiso 1 1 calc R U . . .
C2 C 0.15399(16) 0.62969(15) -0.0192(4) 0.0399(8) Uani 1 1 d . . . . .
H2 H 0.188089 0.626370 -0.060898 0.048 Uiso 1 1 calc R U . . .
C1 C 0.12187(17) 0.67338(15) -0.0319(4) 0.0416(9) Uani 1 1 d . . . . .
H1 H 0.134648 0.698419 -0.085564 0.050 Uiso 1 1 calc R U . . .
C6 C 0.16788(14) 0.54164(13) 0.0707(3) 0.0332(7) Uani 1 1 d . . . . .
H6 H 0.195419 0.539870 0.003603 0.040 Uiso 1 1 calc R U . . .
C7 C 0.16080(15) 0.44888(14) 0.0746(3) 0.0349(8) Uani 1 1 d . . . . .
H7 H 0.188005 0.446354 0.007043 0.042 Uiso 1 1 calc R U . . .
C8 C 0.19481(15) 0.44645(14) 0.1975(3) 0.0355(8) Uani 1 1 d . . . . .
C9 C 0.20139(14) 0.54107(13) 0.1950(3) 0.0341(8) Uani 1 1 d . . . . .
O1 O 0.28480(12) 0.48904(12) 0.2179(4) 0.0589(9) Uani 1 1 d . . . . .
O3 O 0.25999(13) 0.39163(12) 0.1023(3) 0.0554(8) Uani 1 1 d . . . . .
O2 O 0.22920(16) 0.36876(12) 0.2878(3) 0.0607(9) Uani 1 1 d . . . . .
O4 O 0.27237(12) 0.58928(12) 0.0969(3) 0.0509(7) Uani 1 1 d . . . . .
O5 O 0.25183(15) 0.61032(14) 0.2893(3) 0.0640(9) Uani 1 1 d . . . . .
C13 C 0.24417(15) 0.58482(15) 0.2012(4) 0.0386(8) Uani 1 1 d . . . . .
C12 C 0.23463(15) 0.49158(15) 0.2014(3) 0.0372(8) Uani 1 1 d . . . . .
C11 C 0.22940(17) 0.39732(15) 0.2028(4) 0.0412(9) Uani 1 1 d . . . . .
C10 C 0.2962(3) 0.3472(2) 0.0975(6) 0.0788(17) Uani 1 1 d . . . . .
H10A H 0.318225 0.345229 0.171457 0.118 Uiso 1 1 calc R U . . .
H10B H 0.321040 0.349775 0.027973 0.118 Uiso 1 1 calc R U . . .
H10C H 0.273453 0.317132 0.089820 0.118 Uiso 1 1 calc R U . . .
C14 C 0.3179(2) 0.6258(2) 0.0955(6) 0.0747(16) Uani 1 1 d . . . . .
H14A H 0.306383 0.656012 0.138126 0.112 Uiso 1 1 calc R U . . .
H14B H 0.327187 0.634128 0.012003 0.112 Uiso 1 1 calc R U . . .
H14C H 0.350400 0.611451 0.135290 0.112 Uiso 1 1 calc R U . . .
N2 N 0.12776(13) 0.49809(12) 0.3229(3) 0.0390(7) Uani 1 1 d . . . . .
N3 N 0.12976(12) 0.49718(11) 0.0595(3) 0.0357(7) Uani 1 1 d . . . . .
C15 C 0.10348(19) 0.49773(16) -0.0626(4) 0.0492(10) Uani 1 1 d . . . . .
H15A H 0.132046 0.493220 -0.124238 0.074 Uiso 1 1 calc R U . . .
H15B H 0.084772 0.529721 -0.075139 0.074 Uiso 1 1 calc R U . . .
H15C H 0.076432 0.470610 -0.068208 0.074 Uiso 1 1 calc R U . . .
C16 C 0.15998(16) 0.45073(15) 0.3167(4) 0.0394(8) Uani 1 1 d . . . . .
H16A H 0.134137 0.422152 0.321691 0.047 Uiso 1 1 calc R U . . .
H16B H 0.185253 0.448909 0.386716 0.047 Uiso 1 1 calc R U . . .
C17 C 0.16537(16) 0.54208(15) 0.3139(3) 0.0392(8) Uani 1 1 d . . . . .
H17A H 0.190287 0.542616 0.384606 0.047 Uiso 1 1 calc R U . . .
H17B H 0.142982 0.572991 0.315309 0.047 Uiso 1 1 calc R U . . .
C18 C 0.0958(2) 0.49916(17) 0.4391(5) 0.0546(11) Uani 1 1 d . . . . .
H18A H 0.122034 0.501056 0.507414 0.066 Uiso 1 1 calc R U . . .
H18B H 0.074391 0.467860 0.447245 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0558(3) 0.5440(2) 0.4447(6) 0.0777(19) Uani 1 1 d . . . . .
C21 C 0.0226(6) 0.6263(4) 0.5250(14) 0.159(6) Uani 1 1 d . . . . .
H21 H 0.024862 0.653239 0.580061 0.191 Uiso 1 1 calc R U . . .
C24 C 0.0101(3) 0.5465(3) 0.3590(8) 0.097(3) Uani 1 1 d . . . . .
H24 H 0.005593 0.519432 0.304873 0.116 Uiso 1 1 calc R U . . .
C20 C 0.0626(4) 0.5822(3) 0.5280(10) 0.123(4) Uani 1 1 d . . . . .
H20 H 0.091580 0.580921 0.585686 0.148 Uiso 1 1 calc R U . . .
C22 C -0.0181(6) 0.6236(5) 0.4331(16) 0.159(6) Uani 1 1 d . . . . .
H22 H -0.042296 0.651449 0.427280 0.191 Uiso 1 1 calc R U . . .
C23 C -0.0271(4) 0.5857(4) 0.3512(11) 0.128(4) Uani 1 1 d . . . . .
H23 H -0.056375 0.586491 0.294157 0.154 Uiso 1 1 calc R U . . .
C25 C 0.12147(15) 0.40334(14) 0.0657(4) 0.0373(8) Uani 1 1 d . . . . .
C27 C 0.10061(18) 0.32099(16) -0.0145(4) 0.0469(10) Uani 1 1 d . . . . .
H27 H 0.110526 0.294493 -0.066884 0.056 Uiso 1 1 calc R U . . .
C28 C 0.07135(16) 0.39992(15) 0.1308(4) 0.0428(9) Uani 1 1 d . . . . .
H28 H 0.059231 0.426930 0.179295 0.051 Uiso 1 1 calc R U . . .
C26 C 0.13592(17) 0.36276(16) -0.0084(4) 0.0448(9) Uani 1 1 d . . . . .
H26 H 0.169168 0.363540 -0.053894 0.054 Uiso 1 1 calc R U . . .
C29 C 0.03943(16) 0.35582(16) 0.1228(4) 0.0450(9) Uani 1 1 d . . . . .
H29 H 0.006839 0.353450 0.170207 0.054 Uiso 1 1 calc R U . . .
N4 N 0.05302(13) 0.31649(12) 0.0506(3) 0.0413(7) Uani 1 1 d . . . . .
C1S C 0.1178(3) 0.750000 0.3329(8) 0.070(2) Uani 1 2 d S T P . .
H1S H 0.083189 0.750000 0.283465 0.084 Uiso 1 2 calc R U P . .
Cl6S Cl 0.09948(11) 0.750000 0.4887(2) 0.0837(6) Uani 1 2 d S T P . .
Cl2S Cl 0.15761(9) 0.69575(7) 0.29674(15) 0.0925(5) 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
O4S N2S 1.175(8) . ?
N2S O11S 1.190(8) . ?
N2S C4S 1.41(3) . ?
N2S C1A 1.580(10) . ?
C2S C3S 1.35(4) . ?
C2S C1A 1.421(10) . ?
C2S C5A 1.43(4) . ?
C3S C1A 0.77(3) . ?
C3S C2A 1.16(4) . ?
C3S C4S 1.399(10) . ?
C3S C8S 1.404(5) . ?
C3S C3A 1.77(5) . ?
C3S C5A 1.85(5) . ?
C3S C4A 1.98(5) . ?
C5S C6S 1.369(10) . ?
C5S C4S 1.407(10) . ?
C5S C2A 1.46(4) . ?
C4S C1A 0.97(3) . ?
C4S C2A 1.11(4) . ?
C8S C4A 1.09(4) . ?
C8S C7S 1.355(10) . ?
C8S C2A 1.37(5) . ?
C8S C5A 2.02(5) . ?
C7S C3A 0.88(4) . ?
C7S C6S 1.45(4) . ?
C7S C2A 1.72(5) . ?
C6S C2A 1.66(4) . ?
C6S C3A 2.01(5) . ?
C2A C3A 1.405(10) . ?
C2A C1A 1.411(10) . ?
C4A C3A 1.400(10) . ?
C4A C5A 1.408(10) . ?
Mn1 N1 2.346(3) . ?
Mn1 N1 2.346(3) 7_575 ?
Mn1 N4 2.378(3) 5_565 ?
Mn1 N4 2.378(3) 3 ?
Mn1 Cl3 2.4325(16) . ?
Mn1 Cl2 2.4749(16) . ?
N1 C1 1.332(5) . ?
N1 C5 1.344(5) . ?
C3 C2 1.385(5) . ?
C3 C4 1.389(5) . ?
C3 C6 1.522(5) . ?
C4 C5 1.370(6) . ?
C2 C1 1.384(6) . ?
C6 N3 1.481(4) . ?
C6 C9 1.568(5) . ?
C7 N3 1.476(5) . ?
C7 C25 1.519(5) . ?
C7 C8 1.562(5) . ?
C8 C12 1.515(5) . ?
C8 C11 1.530(5) . ?
C8 C16 1.542(5) . ?
C9 C12 1.522(5) . ?
C9 C13 1.533(5) . ?
C9 C17 1.549(5) . ?
O1 C12 1.203(5) . ?
O3 C11 1.320(5) . ?
O3 C10 1.450(6) . ?
O2 C11 1.191(5) . ?
O4 C13 1.323(5) . ?
O4 C14 1.442(5) . ?
O5 C13 1.184(5) . ?
N2 C16 1.461(5) . ?
N2 C17 1.462(5) . ?
N2 C18 1.475(5) . ?
N3 C15 1.467(5) . ?
C18 C19 1.514(7) . ?
C19 C20 1.363(10) . ?
C19 C24 1.429(11) . ?
C21 C22 1.39(2) . ?
C21 C20 1.495(16) . ?
C24 C23 1.359(10) . ?
C22 C23 1.354(17) . ?
C25 C26 1.380(6) . ?
C25 C28 1.384(5) . ?
C27 N4 1.336(5) . ?
C27 C26 1.381(6) . ?
C28 C29 1.386(6) . ?
C29 N4 1.338(5) . ?
C1S Cl6S 1.749(9) . ?
C1S Cl2S 1.754(5) 7_575 ?
C1S Cl2S 1.754(5) . ?

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
O4S N2S O11S 120.4(11) . . ?
O4S N2S C4S 138.6(15) . . ?
O11S N2S C4S 101.0(15) . . ?
O4S N2S C1A 101.5(13) . . ?
O11S N2S C1A 138.1(14) . . ?
C4S N2S C1A 37.1(14) . . ?
C3S C2S C1A 31.9(13) . . ?
C3S C2S C5A 84(3) . . ?
C1A C2S C5A 115(3) . . ?
C1A C3S C2A 92(3) . . ?
C1A C3S C2S 79(3) . . ?
C2A C3S C2S 171(3) . . ?
C1A C3S C4S 41(2) . . ?
C2A C3S C4S 50(2) . . ?
C2S C3S C4S 120(3) . . ?
C1A C3S C8S 156(5) . . ?
C2A C3S C8S 64(3) . . ?
C2S C3S C8S 125(3) . . ?
C4S C3S C8S 114(3) . . ?
C1A C3S C3A 144(4) . . ?
C2A C3S C3A 52.6(18) . . ?
C2S C3S C3A 136(3) . . ?
C4S C3S C3A 103(3) . . ?
C8S C3S C3A 11.3(18) . . ?
C1A C3S C5A 129(4) . . ?
C2A C3S C5A 139(3) . . ?
C2S C3S C5A 50(2) . . ?
C4S C3S C5A 171(3) . . ?
C8S C3S C5A 75(2) . . ?
C3A C3S C5A 86.4(17) . . ?
C1A C3S C4A 172(4) . . ?
C2A C3S C4A 96(2) . . ?
C2S C3S C4A 93(2) . . ?
C4S C3S C4A 146(3) . . ?
C8S C3S C4A 32.1(17) . . ?
C3A C3S C4A 43.4(10) . . ?
C5A C3S C4A 42.9(9) . . ?
C6S C5S C4S 117(3) . . ?
C6S C5S C2A 72(2) . . ?
C4S C5S C2A 45.6(19) . . ?
C1A C4S C2A 85(3) . . ?
C1A C4S C3S 31.5(18) . . ?
C2A C4S C3S 54(2) . . ?
C1A C4S C5S 155(4) . . ?
C2A C4S C5S 70(3) . . ?
C3S C4S C5S 124(3) . . ?
C1A C4S N2S 81(2) . . ?
C2A C4S N2S 166(3) . . ?
C3S C4S N2S 112(2) . . ?
C5S C4S N2S 124(3) . . ?
C4A C8S C7S 128(4) . . ?
C4A C8S C2A 154(3) . . ?
C7S C8S C2A 78(3) . . ?
C4A C8S C3S 104(3) . . ?
C7S C8S C3S 128(3) . . ?
C2A C8S C3S 49(2) . . ?
C4A C8S C5A 42(2) . . ?
C7S C8S C5A 170(3) . . ?
C2A C8S C5A 112(2) . . ?
C3S C8S C5A 63(2) . . ?
C3A C7S C8S 3(3) . . ?
C3A C7S C6S 117(4) . . ?
C8S C7S C6S 114(3) . . ?
C3A C7S C2A 54(3) . . ?
C8S C7S C2A 51(2) . . ?
C6S C7S C2A 62(2) . . ?
C5S C6S C7S 124(3) . . ?
C5S C6S C2A 57(2) . . ?
C7S C6S C2A 67(2) . . ?
C5S C6S C3A 101(3) . . ?
C7S C6S C3A 23.1(17) . . ?
C2A C6S C3A 43.7(11) . . ?
C4S C2A C3S 76(2) . . ?
C4S C2A C8S 143(3) . . ?
C3S C2A C8S 67(2) . . ?
C4S C2A C3A 162(3) . . ?
C3S C2A C3A 86(3) . . ?
C8S C2A C3A 19.7(17) . . ?
C4S C2A C1A 43.0(18) . . ?
C3S C2A C1A 32.8(15) . . ?
C8S C2A C1A 100(2) . . ?
C3A C2A C1A 119(3) . . ?
C4S C2A C5S 65(2) . . ?
C3S C2A C5S 140(3) . . ?
C8S C2A C5S 153(2) . . ?
C3A C2A C5S 133(3) . . ?
C1A C2A C5S 108(2) . . ?
C4S C2A C6S 116(3) . . ?
C3S C2A C6S 168(3) . . ?
C8S C2A C6S 101(2) . . ?
C3A C2A C6S 82(2) . . ?
C1A C2A C6S 159(3) . . ?
C5S C2A C6S 51.6(13) . . ?
C4S C2A C7S 167(3) . . ?
C3S C2A C7S 117(3) . . ?
C8S C2A C7S 50.5(14) . . ?
C3A C2A C7S 30.8(16) . . ?
C1A C2A C7S 150(3) . . ?
C5S C2A C7S 103(2) . . ?
C6S C2A C7S 50.9(15) . . ?
C8S C4A C3A 17(2) . . ?
C8S C4A C5A 107(4) . . ?
C3A C4A C5A 124(3) . . ?
C8S C4A C3S 43.4(19) . . ?
C3A C4A C3S 60(2) . . ?
C5A C4A C3S 64(2) . . ?
C3S C1A C4S 107(3) . . ?
C3S C1A C2A 55(3) . . ?
C4S C1A C2A 52(2) . . ?
C3S C1A C2S 69(3) . . ?
C4S C1A C2S 176(3) . . ?
C2A C1A C2S 124(2) . . ?
C3S C1A N2S 169(4) . . ?
C4S C1A N2S 62(2) . . ?
C2A C1A N2S 114(2) . . ?
C2S C1A N2S 122(2) . . ?
C4A C5A C2S 120(3) . . ?
C4A C5A C3S 73(2) . . ?
C2S C5A C3S 46.3(18) . . ?
C4A C5A C8S 31.0(19) . . ?
C2S C5A C8S 89(2) . . ?
C3S C5A C8S 42.3(9) . . ?
C7S C3A C4A 148(5) . . ?
C7S C3A C2A 95(4) . . ?
C4A C3A C2A 117(3) . . ?
C7S C3A C3S 136(4) . . ?
C4A C3A C3S 76(2) . . ?
C2A C3A C3S 41.1(18) . . ?
C7S C3A C6S 40(3) . . ?
C4A C3A C6S 172(3) . . ?
C2A C3A C6S 54.6(16) . . ?
C3S C3A C6S 95.7(17) . . ?
N1 Mn1 N1 99.95(17) . 7_575 ?
N1 Mn1 N4 82.68(12) . 5_565 ?
N1 Mn1 N4 176.47(11) 7_575 5_565 ?
N1 Mn1 N4 176.47(11) . 3 ?
N1 Mn1 N4 82.68(12) 7_575 3 ?
N4 Mn1 N4 94.59(16) 5_565 3 ?
N1 Mn1 Cl3 89.32(9) . . ?
N1 Mn1 Cl3 89.32(9) 7_575 . ?
N4 Mn1 Cl3 93.08(9) 5_565 . ?
N4 Mn1 Cl3 93.08(9) 3 . ?
N1 Mn1 Cl2 89.69(9) . . ?
N1 Mn1 Cl2 89.69(9) 7_575 . ?
N4 Mn1 Cl2 87.97(9) 5_565 . ?
N4 Mn1 Cl2 87.97(9) 3 . ?
Cl3 Mn1 Cl2 178.46(6) . . ?
C1 N1 C5 116.3(3) . . ?
C1 N1 Mn1 123.6(3) . . ?
C5 N1 Mn1 119.3(2) . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C6 121.2(3) . . ?
C4 C3 C6 121.6(3) . . ?
C5 C4 C3 119.4(4) . . ?
N1 C5 C4 123.9(4) . . ?
C1 C2 C3 119.3(3) . . ?
N1 C1 C2 123.8(4) . . ?
N3 C6 C3 110.5(3) . . ?
N3 C6 C9 111.8(3) . . ?
C3 C6 C9 110.9(3) . . ?
N3 C7 C25 111.4(3) . . ?
N3 C7 C8 112.8(3) . . ?
C25 C7 C8 109.8(3) . . ?
C12 C8 C11 109.1(3) . . ?
C12 C8 C16 104.6(3) . . ?
C11 C8 C16 108.4(3) . . ?
C12 C8 C7 108.2(3) . . ?
C11 C8 C7 110.0(3) . . ?
C16 C8 C7 116.2(3) . . ?
C12 C9 C13 107.3(3) . . ?
C12 C9 C17 105.1(3) . . ?
C13 C9 C17 108.3(3) . . ?
C12 C9 C6 108.0(3) . . ?
C13 C9 C6 111.4(3) . . ?
C17 C9 C6 116.2(3) . . ?
C11 O3 C10 116.5(4) . . ?
C13 O4 C14 116.4(4) . . ?
O5 C13 O4 124.6(4) . . ?
O5 C13 C9 124.1(4) . . ?
O4 C13 C9 111.2(3) . . ?
O1 C12 C8 125.1(4) . . ?
O1 C12 C9 124.4(3) . . ?
C8 C12 C9 110.2(3) . . ?
O2 C11 O3 125.0(4) . . ?
O2 C11 C8 124.0(4) . . ?
O3 C11 C8 111.0(3) . . ?
C16 N2 C17 110.6(3) . . ?
C16 N2 C18 108.9(3) . . ?
C17 N2 C18 110.8(3) . . ?
C15 N3 C7 108.7(3) . . ?
C15 N3 C6 109.0(3) . . ?
C7 N3 C6 111.5(3) . . ?
N2 C16 C8 112.3(3) . . ?
N2 C17 C9 112.2(3) . . ?
N2 C18 C19 111.7(4) . . ?
C20 C19 C24 119.4(8) . . ?
C20 C19 C18 121.7(8) . . ?
C24 C19 C18 118.9(6) . . ?
C22 C21 C20 114.6(10) . . ?
C23 C24 C19 124.5(10) . . ?
C19 C20 C21 118.7(11) . . ?
C23 C22 C21 128.2(12) . . ?
C22 C23 C24 114.5(12) . . ?
C26 C25 C28 117.5(3) . . ?
C26 C25 C7 119.6(3) . . ?
C28 C25 C7 122.9(3) . . ?
N4 C27 C26 123.7(4) . . ?
C25 C28 C29 119.3(4) . . ?
C25 C26 C27 119.5(4) . . ?
N4 C29 C28 123.5(4) . . ?
C27 N4 C29 116.5(3) . . ?
C27 N4 Mn1 122.1(3) . 5_565 ?
C29 N4 Mn1 120.5(2) . 5_565 ?
Cl6S C1S Cl2S 110.5(3) . 7_575 ?
Cl6S C1S Cl2S 110.5(3) . . ?
Cl2S C1S Cl2S 108.7(5) 7_575 . ?

_refine_diff_density_max         2.425
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_1_TCM_p_Cl_Tol
_audit_block_doi                 10.5517/ccdc.csd.cc23804k
_database_code_depnum_ccdc_archive 'CCDC 1944107'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c9dt03765a 2019
loop_
_audit_author_name
_audit_author_address
'Javier Marti-Rujas'
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2019-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H62 Cl2 Mn N8 O10, C7 H7 Cl, C H Cl2'
_chemical_formula_sum            'C66 H70 Cl5 Mn N8 O10'
_chemical_formula_weight         1367.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   23.6584(19)
_cell_length_b                   26.203(2)
_cell_length_c                   10.5621(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6547.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3952
_cell_measurement_theta_min      5.62
_cell_measurement_theta_max      63.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.044
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.2152
_exptl_absorpt_correction_T_max  0.4554
_exptl_absorpt_process_details   
'Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56 cubic fit to sin(theta)/lambda - 24 parameters'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5636
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         5.615
_diffrn_reflns_theta_max         66.278
_diffrn_reflns_theta_full        66.278
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             5636
_reflns_number_gt                3604
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1888P)²+12.3355P] 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         5636
_refine_ls_number_parameters     421
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.3260
_refine_ls_wR_factor_gt          0.2955
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.041
_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 0.48778(6) 0.250000 0.49086(14) 0.0464(5) Uani 1 2 d S T P . .
Cl1 Cl 0.46389(13) 0.250000 0.2629(2) 0.0702(8) Uani 1 2 d S T P . .
Cl2 Cl 0.51481(10) 0.250000 0.7174(2) 0.0594(6) Uani 1 2 d S T P . .
C102 C 0.4123(3) 0.1011(2) 0.6179(6) 0.0469(15) Uani 1 1 d . . . . .
H102 H 0.426446 0.075686 0.670582 0.056 Uiso 1 1 calc R U . . .
O2 O 0.2260(2) 0.08964(19) 0.5834(4) 0.0641(13) Uani 1 1 d . . . . .
O3 O 0.2489(2) 0.1120(2) 0.7789(5) 0.0772(17) Uani 1 1 d . . . . .
O4 O 0.21413(18) -0.01236(19) 0.7011(6) 0.0680(14) Uani 1 1 d . . . . .
C100 C 0.4851(4) 0.0504(4) 0.8706(10) 0.089(3) Uani 1 1 d . . . . .
H100 H 0.493436 0.025527 0.810681 0.107 Uiso 1 1 calc R U . . .
O6 O 0.2702(2) -0.13227(19) 0.7712(5) 0.0698(14) Uani 1 1 d . . . . .
N1 N 0.5519(2) 0.18251(19) 0.4595(5) 0.0492(13) Uani 1 1 d . . . . .
C101 C 0.4398(4) 0.0443(3) 0.9500(8) 0.072(2) Uani 1 1 d . . . . .
O100 O 0.2427(2) -0.11022(18) 0.5796(5) 0.0628(13) Uani 1 1 d . . . . .
C1 C 0.5389(3) 0.1428(2) 0.3863(6) 0.0519(16) Uani 1 1 d . . . . .
H8 H 0.506344 0.144780 0.337204 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5713(3) 0.0986(2) 0.3793(6) 0.0491(15) Uani 1 1 d . . . . .
H7 H 0.560017 0.071649 0.327764 0.059 Uiso 1 1 calc R U . . .
C3 C 0.6207(2) 0.0949(2) 0.4501(5) 0.0408(13) Uani 1 1 d . . . . .
C4 C 0.6341(3) 0.1358(2) 0.5281(6) 0.0480(15) Uani 1 1 d . . . . .
H2 H 0.666450 0.134795 0.578121 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5989(3) 0.1780(2) 0.5307(7) 0.0541(16) Uani 1 1 d . . . . .
H1 H 0.608241 0.204727 0.584661 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3402(2) -0.0501(2) 0.5584(5) 0.0392(13) Uani 1 1 d . . . . .
H9 H 0.314078 -0.052479 0.486650 0.047 Uiso 1 1 calc R U . . .
N300 N 0.37021(19) -0.00104(16) 0.5463(5) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.398933 0.001190 0.612946 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3321(2) 0.0428(2) 0.5572(5) 0.0388(13) Uani 1 1 d . . . . .
H27 H 0.305451 0.041424 0.486238 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3984(3) 0.0004(2) 0.4225(7) 0.0529(16) Uani 1 1 d . . . . .
H4 H 0.370435 0.000302 0.356563 0.079 Uiso 1 1 calc R U . . .
H5 H 0.422313 -0.028954 0.413644 0.079 Uiso 1 1 calc R U . . .
H6 H 0.420798 0.030849 0.416233 0.079 Uiso 1 1 calc R U . . .
N101 N 0.4235(2) 0.18410(19) 0.5273(5) 0.0529(14) Uani 1 1 d . . . . .
C11 C 0.4392(3) 0.1470(3) 0.6090(7) 0.0554(17) Uani 1 1 d . . . . .
H30 H 0.469918 0.153089 0.661840 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3640(2) 0.0925(2) 0.5483(6) 0.0409(13) Uani 1 1 d . . . . .
C13 C 0.3038(2) -0.0538(2) 0.6814(6) 0.0429(13) Uani 1 1 d . . . . .
C14 C 0.3389(3) -0.0499(2) 0.8073(6) 0.0486(15) Uani 1 1 d . . . . .
H23 H 0.313386 -0.052996 0.878872 0.058 Uiso 1 1 calc R U . . .
H22 H 0.365315 -0.078183 0.811120 0.058 Uiso 1 1 calc R U . . .
N100 N 0.3701(2) -0.00199(18) 0.8179(5) 0.0472(13) Uani 1 1 d . . . . .
C16 C 0.3313(3) 0.0411(2) 0.8096(5) 0.0461(14) Uani 1 1 d . . . . .
H14 H 0.352611 0.072671 0.815313 0.055 Uiso 1 1 calc R U . . .
H13 H 0.305382 0.040015 0.880774 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2967(2) 0.0411(2) 0.6842(5) 0.0408(13) Uani 1 1 d . . . . .
C18 C 0.2547(3) 0.0850(2) 0.6907(6) 0.0475(15) Uani 1 1 d . . . . .
C19 C 0.1825(4) 0.1275(4) 0.5830(9) 0.087(3) Uani 1 1 d . . . . .
H10 H 0.158702 0.122721 0.510422 0.130 Uiso 1 1 calc R U . . .
H11 H 0.199341 0.160838 0.579714 0.130 Uiso 1 1 calc R U . . .
H12 H 0.160311 0.124467 0.658739 0.130 Uiso 1 1 calc R U . . .
C20 C 0.2642(2) -0.0089(2) 0.6865(5) 0.0436(14) Uani 1 1 d . . . . .
C21 C 0.4013(3) -0.0018(3) 0.9377(7) 0.0615(19) Uani 1 1 d . . . . .
H20 H 0.423770 -0.032700 0.943519 0.074 Uiso 1 1 calc R U . . .
H19 H 0.374560 -0.001960 1.007414 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5181(6) 0.0933(6) 0.8793(16) 0.149(7) Uani 1 1 d . . . . .
H15 H 0.548771 0.097962 0.825441 0.178 Uiso 1 1 calc R U . . .
C24 C 0.4629(9) 0.1235(6) 1.047(2) 0.181(11) Uani 1 1 d . . . . .
H17 H 0.454745 0.148162 1.107684 0.217 Uiso 1 1 calc R U . . .
C25 C 0.4305(6) 0.0809(4) 1.0396(12) 0.119(4) Uani 1 1 d . . . . .
H18 H 0.401149 0.076525 1.097164 0.143 Uiso 1 1 calc R U . . .
C26 C 0.2709(3) -0.1031(3) 0.6843(6) 0.0488(15) Uani 1 1 d . . . . .
C27 C 0.2099(4) -0.1565(3) 0.5674(9) 0.078(2) Uani 1 1 d . . . . .
H25 H 0.230627 -0.180913 0.517949 0.118 Uiso 1 1 calc R U . . .
H26 H 0.174697 -0.149001 0.526154 0.118 Uiso 1 1 calc R U . . .
H24 H 0.202593 -0.170396 0.649880 0.118 Uiso 1 1 calc R U . . .
C28 C 0.3460(3) 0.1315(2) 0.4687(6) 0.0492(15) Uani 1 1 d . . . . .
H29 H 0.312844 0.127821 0.422111 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3772(3) 0.1752(2) 0.4592(7) 0.0534(16) Uani 1 1 d . . . . .
H28 H 0.365434 0.200095 0.402228 0.064 Uiso 1 1 calc R U . . .
C4S C 0.1253(9) 0.250000 0.486(2) 0.171(11) Uani 1 2 d DS T P . .
H4S H 0.087570 0.250000 0.461059 0.205 Uiso 1 2 calc R U P . .
C5S C 0.1424(7) 0.250000 0.612(2) 0.141(8) Uani 1 2 d DS T P . .
H5S H 0.114822 0.250000 0.674743 0.169 Uiso 1 2 calc R U P . .
C6S C 0.1997(7) 0.250000 0.6488(14) 0.129(6) Uani 1 2 d DS T P . .
C1S C 0.2432(7) 0.250000 0.5600(14) 0.133(6) Uani 1 2 d DS T P . .
H1S H 0.281033 0.250000 0.584207 0.159 Uiso 1 2 calc R U P . .
C2S C 0.2271(8) 0.250000 0.4323(15) 0.131(6) Uani 1 2 d DS T P . .
H2S H 0.254485 0.250000 0.369092 0.157 Uiso 1 2 calc R U P . .
C3S C 0.1703(8) 0.250000 0.401(2) 0.138(7) Uani 1 2 d DS T P . .
C200 C 0.5046(9) 0.1301(7) 0.972(3) 0.193(15) Uani 1 1 d . . . . .
H200 H 0.526271 0.159568 0.977694 0.231 Uiso 1 1 calc R U . . .
Cl3S Cl 0.2191(4) 0.250000 0.8073(6) 0.180(3) Uani 1 2 d DS T P . .
C201 C 0.1490(17) 0.250000 0.266(3) 0.269(19) Uani 1 2 d S T P . .
H20A H 0.108396 0.250000 0.266522 0.403 Uiso 1 2 calc R U P . .
H20B H 0.162456 0.279914 0.223398 0.403 Uiso 0.5 1 calc R U P . .
H20C H 0.162456 0.220086 0.223398 0.403 Uiso 0.5 1 calc R U P . .
Cl5S Cl 0.1197(6) 0.750000 0.4991(15) 0.336(7) Uiso 1 2 d DS . P . .
Cl4S Cl 0.1519(9) 0.8020(9) 0.288(2) 0.357 Uiso 0.5 1 d D U P . .
C20S C 0.1078(16) 0.750000 0.336(2) 0.298(19) Uiso 1 2 d DS . P . .
H20S H 0.068495 0.750000 0.307087 0.357 Uiso 1 2 calc R U P . .


_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 N101 2.333(5) 7_565 ?
Mn1 N101 2.333(5) . ?
Mn1 N1 2.353(5) . ?
Mn1 N1 2.353(5) 7_565 ?
Mn1 Cl1 2.473(3) . ?
Mn1 Cl2 2.476(3) . ?
C102 C11 1.365(9) . ?
C102 C12 1.376(8) . ?
C102 H102 0.9300 . ?
O2 C18 1.326(7) . ?
O2 C19 1.429(8) . ?
O3 C18 1.178(7) . ?
O4 C20 1.198(7) . ?
C100 C22 1.371(16) . ?
C100 C101 1.371(13) . ?
C100 H100 0.9300 . ?
O6 C26 1.195(8) . ?
N1 C1 1.332(8) . ?
N1 C5 1.348(8) . ?
C101 C25 1.366(13) . ?
C101 C21 1.519(10) . ?
O100 C26 1.306(8) . ?
O100 C27 1.445(8) . ?
C1 C2 1.393(9) . ?
C1 H8 0.9300 . ?
C2 C3 1.391(8) . ?
C2 H7 0.9300 . ?
C3 C4 1.387(8) . ?
C3 C6 1.498(8) 5_656 ?
C4 C5 1.385(9) . ?
C4 H2 0.9300 . ?
C5 H1 0.9300 . ?
C6 N300 1.474(7) . ?
C6 C13 1.561(8) . ?
C6 H9 0.9800 . ?
N300 C8 1.465(7) . ?
N300 C9 1.468(8) . ?
N300 H3 0.9800 . ?
C8 C12 1.508(8) . ?
C8 C17 1.582(8) . ?
C8 H27 0.9800 . ?
C9 H4 0.9600 . ?
C9 H5 0.9600 . ?
C9 H6 0.9600 . ?
N101 C29 1.331(8) . ?
N101 C11 1.352(8) . ?
C11 H30 0.9300 . ?
C12 C28 1.389(8) . ?
C13 C20 1.506(9) . ?
C13 C26 1.508(9) . ?
C13 C14 1.571(8) . ?
C14 N100 1.462(8) . ?
C14 H23 0.9700 . ?
C14 H22 0.9700 . ?
N100 C16 1.460(8) . ?
N100 C21 1.464(8) . ?
C16 C17 1.557(8) . ?
C16 H14 0.9700 . ?
C16 H13 0.9700 . ?
C17 C20 1.519(9) . ?
C17 C18 1.523(8) . ?
C19 H10 0.9600 . ?
C19 H11 0.9600 . ?
C19 H12 0.9600 . ?
C21 H20 0.9700 . ?
C21 H19 0.9700 . ?
C22 C200 1.41(3) . ?
C22 H15 0.9300 . ?
C24 C200 1.28(4) . ?
C24 C25 1.36(2) . ?
C24 H17 0.9300 . ?
C25 H18 0.9300 . ?
C27 H25 0.9600 . ?
C27 H26 0.9600 . ?
C27 H24 0.9600 . ?
C28 C29 1.367(9) . ?
C28 H29 0.9300 . ?
C29 H28 0.9300 . ?
C4S C5S 1.391(10) . ?
C4S C3S 1.396(10) . ?
C4S H4S 0.9300 . ?
C5S C6S 1.411(10) . ?
C5S H5S 0.9300 . ?
C6S C1S 1.393(10) . ?
C6S Cl3S 1.735(15) . ?
C1S C2S 1.402(10) . ?
C1S H1S 0.9300 . ?
C2S C3S 1.385(10) . ?
C2S H2S 0.9300 . ?
C3S C201 1.51(3) . ?
C200 H200 0.9300 . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
Cl5S C20S 1.743(19) . ?
Cl4S C20S 1.791(18) . ?
C20S H20S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N101 Mn1 N101 95.5(3) 7_565 . ?
N101 Mn1 N1 178.4(2) 7_565 . ?
N101 Mn1 N1 83.51(19) . . ?
N101 Mn1 N1 83.51(19) 7_565 7_565 ?
N101 Mn1 N1 178.4(2) . 7_565 ?
N1 Mn1 N1 97.4(3) . 7_565 ?
N101 Mn1 Cl1 90.67(15) 7_565 . ?
N101 Mn1 Cl1 90.67(15) . . ?
N1 Mn1 Cl1 90.60(14) . . ?
N1 Mn1 Cl1 90.60(14) 7_565 . ?
N101 Mn1 Cl2 90.51(14) 7_565 . ?
N101 Mn1 Cl2 90.51(14) . . ?
N1 Mn1 Cl2 88.24(14) . . ?
N1 Mn1 Cl2 88.24(14) 7_565 . ?
Cl1 Mn1 Cl2 178.24(11) . . ?
C11 C102 C12 119.6(6) . . ?
C11 C102 H102 120.2 . . ?
C12 C102 H102 120.2 . . ?
C18 O2 C19 115.7(5) . . ?
C22 C100 C101 120.0(13) . . ?
C22 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C1 N1 C5 116.5(5) . . ?
C1 N1 Mn1 121.3(4) . . ?
C5 N1 Mn1 121.3(4) . . ?
C25 C101 C100 117.9(10) . . ?
C25 C101 C21 121.4(10) . . ?
C100 C101 C21 120.7(8) . . ?
C26 O100 C27 118.0(6) . . ?
N1 C1 C2 123.6(6) . . ?
N1 C1 H8 118.2 . . ?
C2 C1 H8 118.2 . . ?
C1 C2 C3 119.4(6) . . ?
C1 C2 H7 120.3 . . ?
C3 C2 H7 120.3 . . ?
C4 C3 C2 117.3(6) . . ?
C4 C3 C6 120.0(5) . 5_656 ?
C2 C3 C6 122.7(5) . 5_656 ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H2 120.3 . . ?
C3 C4 H2 120.3 . . ?
N1 C5 C4 123.8(6) . . ?
N1 C5 H1 118.1 . . ?
C4 C5 H1 118.1 . . ?
N300 C6 C3 112.4(5) . 5_656 ?
N300 C6 C13 113.1(5) . . ?
C3 C6 C13 109.9(5) 5_656 . ?
N300 C6 H9 107.0 . . ?
C3 C6 H9 107.0 5_656 . ?
C13 C6 H9 107.0 . . ?
C8 N300 C9 109.2(4) . . ?
C8 N300 C6 112.4(4) . . ?
C9 N300 C6 108.6(4) . . ?
C8 N300 H3 108.9 . . ?
C9 N300 H3 108.9 . . ?
C6 N300 H3 108.9 . . ?
N300 C8 C12 111.4(4) . . ?
N300 C8 C17 111.7(5) . . ?
C12 C8 C17 110.1(5) . . ?
N300 C8 H27 107.9 . . ?
C12 C8 H27 107.9 . . ?
C17 C8 H27 107.9 . . ?
N300 C9 H4 109.5 . . ?
N300 C9 H5 109.5 . . ?
H4 C9 H5 109.5 . . ?
N300 C9 H6 109.5 . . ?
H4 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C29 N101 C11 116.4(6) . . ?
C29 N101 Mn1 125.2(4) . . ?
C11 N101 Mn1 117.3(4) . . ?
N101 C11 C102 123.3(6) . . ?
N101 C11 H30 118.3 . . ?
C102 C11 H30 118.3 . . ?
C102 C12 C28 117.3(6) . . ?
C102 C12 C8 121.5(5) . . ?
C28 C12 C8 121.2(5) . . ?
C20 C13 C26 110.3(5) . . ?
C20 C13 C6 108.9(5) . . ?
C26 C13 C6 110.8(5) . . ?
C20 C13 C14 104.3(5) . . ?
C26 C13 C14 108.2(5) . . ?
C6 C13 C14 114.2(5) . . ?
N100 C14 C13 112.8(5) . . ?
N100 C14 H23 109.0 . . ?
C13 C14 H23 109.0 . . ?
N100 C14 H22 109.0 . . ?
C13 C14 H22 109.0 . . ?
H23 C14 H22 107.8 . . ?
C16 N100 C14 110.0(5) . . ?
C16 N100 C21 111.5(5) . . ?
C14 N100 C21 108.8(5) . . ?
N100 C16 C17 112.4(5) . . ?
N100 C16 H14 109.1 . . ?
C17 C16 H14 109.1 . . ?
N100 C16 H13 109.1 . . ?
C17 C16 H13 109.1 . . ?
H14 C16 H13 107.9 . . ?
C20 C17 C18 108.7(5) . . ?
C20 C17 C16 104.7(5) . . ?
C18 C17 C16 107.7(5) . . ?
C20 C17 C8 107.9(5) . . ?
C18 C17 C8 111.2(5) . . ?
C16 C17 C8 116.3(5) . . ?
O3 C18 O2 124.1(6) . . ?
O3 C18 C17 124.5(6) . . ?
O2 C18 C17 111.4(5) . . ?
O2 C19 H10 109.5 . . ?
O2 C19 H11 109.5 . . ?
H10 C19 H11 109.5 . . ?
O2 C19 H12 109.5 . . ?
H10 C19 H12 109.5 . . ?
H11 C19 H12 109.5 . . ?
O4 C20 C13 124.1(6) . . ?
O4 C20 C17 124.6(6) . . ?
C13 C20 C17 111.0(5) . . ?
N100 C21 C101 112.2(6) . . ?
N100 C21 H20 109.2 . . ?
C101 C21 H20 109.2 . . ?
N100 C21 H19 109.2 . . ?
C101 C21 H19 109.2 . . ?
H20 C21 H19 107.9 . . ?
C100 C22 C200 118.6(16) . . ?
C100 C22 H15 120.7 . . ?
C200 C22 H15 120.7 . . ?
C200 C24 C25 121(2) . . ?
C200 C24 H17 119.7 . . ?
C25 C24 H17 119.7 . . ?
C24 C25 C101 121.8(17) . . ?
C24 C25 H18 119.1 . . ?
C101 C25 H18 119.1 . . ?
O6 C26 O100 123.5(6) . . ?
O6 C26 C13 124.8(6) . . ?
O100 C26 C13 111.7(5) . . ?
O100 C27 H25 109.5 . . ?
O100 C27 H26 109.5 . . ?
H25 C27 H26 109.5 . . ?
O100 C27 H24 109.5 . . ?
H25 C27 H24 109.5 . . ?
H26 C27 H24 109.5 . . ?
C29 C28 C12 119.6(6) . . ?
C29 C28 H29 120.2 . . ?
C12 C28 H29 120.2 . . ?
N101 C29 C28 123.5(6) . . ?
N101 C29 H28 118.2 . . ?
C28 C29 H28 118.2 . . ?
C5S C4S C3S 113(2) . . ?
C5S C4S H4S 123.4 . . ?
C3S C4S H4S 123.4 . . ?
C4S C5S C6S 122.9(18) . . ?
C4S C5S H5S 118.5 . . ?
C6S C5S H5S 118.5 . . ?
C1S C6S C5S 121.6(16) . . ?
C1S C6S Cl3S 117.1(13) . . ?
C5S C6S Cl3S 121.3(14) . . ?
C6S C1S C2S 116.6(16) . . ?
C6S C1S H1S 121.7 . . ?
C2S C1S H1S 121.7 . . ?
C3S C2S C1S 119.8(18) . . ?
C3S C2S H2S 120.1 . . ?
C1S C2S H2S 120.1 . . ?
C2S C3S C4S 126(2) . . ?
C2S C3S C201 124(2) . . ?
C4S C3S C201 111(2) . . ?
C24 C200 C22 121.0(18) . . ?
C24 C200 H200 119.5 . . ?
C22 C200 H200 119.5 . . ?
C3S C201 H20A 109.5 . . ?
C3S C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C3S C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
Cl5S C20S Cl4S 100.9(15) . 7_575 ?
Cl5S C20S Cl4S 100.9(15) . . ?
Cl4S C20S Cl4S 99(2) 7_575 . ?
Cl5S C20S H20S 117.5 . . ?
Cl4S C20S H20S 117.6 7_575 . ?
Cl4S C20S H20S 117.6 . . ?

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
C22 C100 C101 C25 -2.5(12) . . . . ?
C22 C100 C101 C21 177.3(7) . . . . ?
C5 N1 C1 C2 -0.9(10) . . . . ?
Mn1 N1 C1 C2 -170.1(5) . . . . ?
N1 C1 C2 C3 -1.1(10) . . . . ?
C1 C2 C3 C4 2.1(9) . . . . ?
C1 C2 C3 C6 -176.0(6) . . . 5_656 ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C6 C3 C4 C5 177.1(6) 5_656 . . . ?
C1 N1 C5 C4 2.0(10) . . . . ?
Mn1 N1 C5 C4 171.2(5) . . . . ?
C3 C4 C5 N1 -1.1(11) . . . . ?
C3 C6 N300 C8 -178.9(5) 5_656 . . . ?
C13 C6 N300 C8 -53.6(6) . . . . ?
C3 C6 N300 C9 60.3(6) 5_656 . . . ?
C13 C6 N300 C9 -174.5(5) . . . . ?
C9 N300 C8 C12 -61.1(6) . . . . ?
C6 N300 C8 C12 178.3(5) . . . . ?
C9 N300 C8 C17 175.4(5) . . . . ?
C6 N300 C8 C17 54.8(6) . . . . ?
C29 N101 C11 C102 4.2(10) . . . . ?
Mn1 N101 C11 C102 -164.7(5) . . . . ?
C12 C102 C11 N101 -5.2(11) . . . . ?
C11 C102 C12 C28 1.8(9) . . . . ?
C11 C102 C12 C8 -178.7(6) . . . . ?
N300 C8 C12 C102 -48.0(8) . . . . ?
C17 C8 C12 C102 76.5(7) . . . . ?
N300 C8 C12 C28 131.6(6) . . . . ?
C17 C8 C12 C28 -104.0(6) . . . . ?
N300 C6 C13 C20 54.5(6) . . . . ?
C3 C6 C13 C20 -179.0(5) 5_656 . . . ?
N300 C6 C13 C26 176.0(5) . . . . ?
C3 C6 C13 C26 -57.5(6) 5_656 . . . ?
N300 C6 C13 C14 -61.6(6) . . . . ?
C3 C6 C13 C14 64.9(6) 5_656 . . . ?
C20 C13 C14 N100 -59.3(6) . . . . ?
C26 C13 C14 N100 -176.8(5) . . . . ?
C6 C13 C14 N100 59.4(7) . . . . ?
C13 C14 N100 C16 57.5(7) . . . . ?
C13 C14 N100 C21 179.9(5) . . . . ?
C14 N100 C16 C17 -57.8(7) . . . . ?
C21 N100 C16 C17 -178.7(5) . . . . ?
N100 C16 C17 C20 60.1(6) . . . . ?
N100 C16 C17 C18 175.6(5) . . . . ?
N100 C16 C17 C8 -58.8(7) . . . . ?
N300 C8 C17 C20 -57.4(6) . . . . ?
C12 C8 C17 C20 178.4(5) . . . . ?
N300 C8 C17 C18 -176.5(5) . . . . ?
C12 C8 C17 C18 59.3(6) . . . . ?
N300 C8 C17 C16 59.8(6) . . . . ?
C12 C8 C17 C16 -64.5(6) . . . . ?
C19 O2 C18 O3 -5.4(11) . . . . ?
C19 O2 C18 C17 175.7(7) . . . . ?
C20 C17 C18 O3 109.8(8) . . . . ?
C16 C17 C18 O3 -3.0(9) . . . . ?
C8 C17 C18 O3 -131.5(7) . . . . ?
C20 C17 C18 O2 -71.3(7) . . . . ?
C16 C17 C18 O2 175.9(5) . . . . ?
C8 C17 C18 O2 47.4(7) . . . . ?
C26 C13 C20 O4 5.5(9) . . . . ?
C6 C13 C20 O4 127.4(6) . . . . ?
C14 C13 C20 O4 -110.4(7) . . . . ?
C26 C13 C20 C17 179.8(5) . . . . ?
C6 C13 C20 C17 -58.4(6) . . . . ?
C14 C13 C20 C17 63.9(6) . . . . ?
C18 C17 C20 O4 -5.3(9) . . . . ?
C16 C17 C20 O4 109.5(7) . . . . ?
C8 C17 C20 O4 -126.0(6) . . . . ?
C18 C17 C20 C13 -179.5(5) . . . . ?
C16 C17 C20 C13 -64.7(6) . . . . ?
C8 C17 C20 C13 59.8(6) . . . . ?
C16 N100 C21 C101 -64.5(8) . . . . ?
C14 N100 C21 C101 174.0(6) . . . . ?
C25 C101 C21 N100 114.1(8) . . . . ?
C100 C101 C21 N100 -65.7(9) . . . . ?
C101 C100 C22 C200 0.5(16) . . . . ?
C200 C24 C25 C101 -2(3) . . . . ?
C100 C101 C25 C24 3.3(15) . . . . ?
C21 C101 C25 C24 -176.5(10) . . . . ?
C27 O100 C26 O6 -1.5(10) . . . . ?
C27 O100 C26 C13 178.7(6) . . . . ?
C20 C13 C26 O6 -110.2(7) . . . . ?
C6 C13 C26 O6 129.1(7) . . . . ?
C14 C13 C26 O6 3.3(9) . . . . ?
C20 C13 C26 O100 69.5(7) . . . . ?
C6 C13 C26 O100 -51.1(7) . . . . ?
C14 C13 C26 O100 -176.9(5) . . . . ?
C102 C12 C28 C29 2.2(10) . . . . ?
C8 C12 C28 C29 -177.4(6) . . . . ?
C11 N101 C29 C28 0.0(10) . . . . ?
Mn1 N101 C29 C28 168.0(5) . . . . ?
C12 C28 C29 N101 -3.2(11) . . . . ?
C3S C4S C5S C6S 0.000(2) . . . . ?
C4S C5S C6S C1S 0.000(3) . . . . ?
C4S C5S C6S Cl3S 180.000(2) . . . . ?
C5S C6S C1S C2S 0.000(2) . . . . ?
Cl3S C6S C1S C2S 180.000(2) . . . . ?
C6S C1S C2S C3S 0.000(2) . . . . ?
C1S C2S C3S C4S 0.000(3) . . . . ?
C1S C2S C3S C201 180.000(2) . . . . ?
C5S C4S C3S C2S 0.000(3) . . . . ?
C5S C4S C3S C201 180.000(3) . . . . ?
C25 C24 C200 C22 0(3) . . . . ?
C100 C22 C200 C24 1(3) . . . . ?

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
_geom_hbond_publ_flag
C4 H2 O3 0.93 2.54 3.451(8) 167.6 8_657 yes
C5 H1 Cl2 0.93 2.87 3.378(7) 115.3 . yes
N300 H3 N100 0.98 2.27 2.869(7) 118.3 . yes
C9 H4 O4 0.96 2.61 3.557(9) 169.9 4_554 yes
C11 H30 Cl2 0.93 2.81 3.434(7) 125.1 . yes
C14 H23 O2 0.97 2.54 3.455(8) 157.1 4 yes
C27 H26 Cl4S 0.96 2.88 3.43(2) 117.9 1_545 yes
C28 H29 O6 0.93 2.53 3.450(8) 169.0 4_554 yes
C5S H5S Cl2 0.93 2.63 3.516(18) 160.3 2_456 yes
C1S H1S Cl4S 0.93 3.00 3.71(3) 134.9 6_656 yes
C1S H1S Cl4S 0.93 3.00 3.71(3) 134.9 4_565 yes
C20S H20S Cl2 0.98 2.19 3.16(4) 172.6 6_665 yes

_refine_diff_density_max         1.123
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.104

