# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_mo_i14sb151_0ma_a1_sq
_database_code_depnum_ccdc_archive 'CCDC 1842370'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Cl5 Mn2 N4 O10, Cl O4'
_chemical_formula_sum            'C34 H24 Cl6 Mn2 N4 O14'
_chemical_formula_weight         1035.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.693(2)
_cell_length_b                   39.642(8)
_cell_length_c                   9.7135(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.005(7)
_cell_angle_gamma                90
_cell_volume                     4203.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.14

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.051
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88576
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10480
_reflns_number_gt                8409
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0569P)²+11.0215P] 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         10480
_refine_ls_number_parameters     649
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.043
_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
O14' O 0.9121(3) 0.04670(9) 0.9840(3) 0.0568(9) Uani 1 1 d . . . . .
Cl6 Cl 0.8046(3) 0.03930(12) 0.8869(5) 0.0383(9) Uani 0.5 1 d . . P A 1
O11 O 0.8059(10) 0.0465(2) 0.7394(8) 0.074(2) Uani 0.5 1 d . . P A 1
O12 O 0.7762(6) 0.00298(14) 0.8753(7) 0.0519(12) Uani 0.5 1 d . . P A 1
O13 O 0.7244(11) 0.0603(3) 0.9122(16) 0.058(3) Uani 0.5 1 d . . P A 1
Cl6' Cl 0.7650(3) 0.03875(13) 0.8955(5) 0.0348(7) Uani 0.5 1 d . . P A 2
O11' O 0.7498(10) 0.0309(2) 0.7526(8) 0.074(2) Uani 0.5 1 d . . P A 2
O12' O 0.7409(6) 0.01156(14) 0.9737(7) 0.0519(12) Uani 0.5 1 d . . P A 2
O13' O 0.6921(8) 0.0681(2) 0.9064(13) 0.0341(17) Uani 0.5 1 d . . P A 2
Cl5 Cl -0.10791(8) 0.18401(3) 0.60133(10) 0.0402(2) Uani 1 1 d D . . . .
O7 O 0.0146(11) 0.1878(3) 0.7006(13) 0.028(2) Uani 0.5 1 d D . P B 1
O8 O -0.166(2) 0.1596(4) 0.665(2) 0.075(3) Uani 0.5 1 d D . P B 1
O9 O -0.1722(7) 0.21428(17) 0.5703(10) 0.0755(19) Uani 0.5 1 d D . P B 1
O10 O -0.1050(9) 0.1684(3) 0.4650(7) 0.091(3) Uani 0.5 1 d D . P B 1
O7' O 0.0214(11) 0.1805(3) 0.6726(14) 0.028(2) Uani 0.5 1 d D . P B 2
O8' O -0.170(2) 0.1551(4) 0.624(2) 0.075(3) Uani 0.5 1 d D . P B 2
O9' O -0.1402(7) 0.21308(18) 0.6823(9) 0.0755(19) Uani 0.5 1 d D . P B 2
O10' O -0.1408(8) 0.1959(3) 0.4545(7) 0.092(3) Uani 0.5 1 d D . P B 2
C30 C 0.4897(4) 0.17403(11) 0.6920(5) 0.0253(6) Uani 0.75 1 d . U P C 1
C31 C 0.5571(4) 0.18851(11) 0.6144(5) 0.0278(6) Uani 0.75 1 d . U P C 1
H31 H 0.633612 0.197990 0.664053 0.033 Uiso 0.75 1 calc R U P C 1
C32 C 0.5079(4) 0.18844(11) 0.4628(5) 0.0274(6) Uani 0.75 1 d . U P C 1
H32 H 0.552926 0.197603 0.410010 0.033 Uiso 0.75 1 calc R U P C 1
C33 C 0.3940(4) 0.17519(11) 0.3874(5) 0.0249(6) Uani 0.75 1 d . U P C 1
H33 H 0.360822 0.175952 0.285001 0.030 Uiso 0.75 1 calc R U P C 1
C34 C 0.3294(4) 0.16062(10) 0.4675(4) 0.0223(6) Uani 0.75 1 d . U P C 1
Cl3 Cl 0.55349(11) 0.17367(4) 0.88254(12) 0.0416(3) Uani 0.75 1 d . . P C 1
Cl4 Cl 0.18210(11) 0.14501(3) 0.37953(11) 0.0310(2) Uani 0.75 1 d . . P C 1
C29 C 0.3735(3) 0.15861(7) 0.6190(3) 0.0227(5) Uani 1 1 d G U . . .
C30' C 0.4990(3) 0.16415(19) 0.6633(6) 0.0253(6) Uani 0.25 1 d G U P C 2
C31' C 0.5488(5) 0.1766(2) 0.5632(9) 0.0278(6) Uani 0.25 1 d G U P C 2
H31' H 0.632701 0.180265 0.592789 0.033 Uiso 0.25 1 calc R U P C 2
C32' C 0.4732(8) 0.1834(2) 0.4189(8) 0.0274(6) Uani 0.25 1 d G U P C 2
H32' H 0.506496 0.191755 0.351968 0.033 Uiso 0.25 1 calc R U P C 2
C33' C 0.3477(8) 0.1779(2) 0.3747(5) 0.0249(6) Uani 0.25 1 d G U P C 2
H33' H 0.297142 0.182521 0.278148 0.030 Uiso 0.25 1 calc R U P C 2
C34' C 0.2979(4) 0.1655(2) 0.4747(4) 0.0223(6) Uani 0.25 1 d G U P C 2
Cl3' Cl 0.5732(4) 0.14667(18) 0.8250(5) 0.0679(15) Uani 0.25 1 d . . P C 2
Cl4' Cl 0.1338(5) 0.16390(18) 0.4031(5) 0.0696(15) Uani 0.25 1 d . . P C 2
Mn1 Mn 0.19309(4) 0.07873(2) 0.79356(4) 0.01712(10) Uani 1 1 d . . . . .
Mn2 Mn 0.14684(4) 0.15289(2) 0.87971(4) 0.01441(10) Uani 1 1 d . . . . .
O1 O 0.09527(18) 0.11185(5) 0.8097(2) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.3170(2) 0.08061(5) 0.9945(2) 0.0207(4) Uani 1 1 d . . . . .
O3 O 0.29409(18) 0.13346(5) 1.0634(2) 0.0185(4) Uani 1 1 d . . . . .
O4 O 0.3030(2) 0.11068(5) 0.7088(2) 0.0222(4) Uani 1 1 d . . . . .
O5 O 0.25723(19) 0.16204(5) 0.7721(2) 0.0184(4) Uani 1 1 d . . . . .
O6 O 0.0986(2) 0.03776(6) 0.8704(3) 0.0319(5) Uani 1 1 d D . . . .
H6A H 0.147(3) 0.0234(8) 0.940(3) 0.038 Uiso 1 1 d D U . . .
H6B H 0.035(2) 0.0426(9) 0.898(4) 0.038 Uiso 1 1 d D U . . .
N1 N 0.0747(2) 0.06733(7) 0.5851(3) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.2844(3) 0.03964(6) 0.7386(3) 0.0229(5) Uani 1 1 d . . . . .
N3 N 0.0216(2) 0.15606(6) 0.9821(3) 0.0194(5) Uani 1 1 d . . . . .
N4 N 0.1867(2) 0.19937(6) 0.9787(3) 0.0181(5) Uani 1 1 d . . . . .
C1 C -0.0302(3) 0.08391(9) 0.5169(4) 0.0331(7) Uani 1 1 d . . . . .
H1 H -0.049527 0.102593 0.562178 0.040 Uiso 1 1 calc R U . . .
C2 C -0.1105(4) 0.07369(12) 0.3796(4) 0.0461(10) Uani 1 1 d . . . . .
H2 H -0.182502 0.085595 0.332381 0.055 Uiso 1 1 calc R U . . .
C3 C -0.0822(4) 0.04582(13) 0.3146(4) 0.0505(12) Uani 1 1 d . . . . .
H3 H -0.136007 0.038423 0.223541 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0262(4) 0.02870(11) 0.3843(4) 0.0451(11) Uani 1 1 d . . . . .
H4 H 0.046194 0.009839 0.340639 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1053(3) 0.04017(8) 0.5216(3) 0.0292(7) Uani 1 1 d . . . . .
C6 C 0.2246(3) 0.02508(8) 0.6054(4) 0.0285(7) Uani 1 1 d . . . . .
C7 C 0.2774(4) -0.00086(9) 0.5547(5) 0.0436(10) Uani 1 1 d . . . . .
H7 H 0.235440 -0.010813 0.463803 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3922(5) -0.01186(10) 0.6392(5) 0.0513(12) Uani 1 1 d . . . . .
H8 H 0.428659 -0.029348 0.605884 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4538(4) 0.00308(9) 0.7739(5) 0.0448(10) Uani 1 1 d . . . . .
H9 H 0.531778 -0.004143 0.832351 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3968(4) 0.02913(8) 0.8205(4) 0.0316(7) Uani 1 1 d . . . . .
H10 H 0.437835 0.039468 0.910752 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2799(3) 0.21902(8) 0.9800(3) 0.0259(6) Uani 1 1 d . . . . .
H11 H 0.335961 0.210894 0.940194 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2948(4) 0.25107(9) 1.0388(4) 0.0378(9) Uani 1 1 d . . . . .
H12 H 0.361074 0.264237 1.040263 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2101(4) 0.26353(9) 1.0960(5) 0.0442(10) Uani 1 1 d . . . . .
H13 H 0.216979 0.285438 1.132339 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1158(4) 0.24306(8) 1.0981(4) 0.0357(8) Uani 1 1 d . . . . .
H14 H 0.058808 0.250737 1.137415 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1071(3) 0.21080(7) 1.0405(3) 0.0223(6) Uani 1 1 d . . . . .
C16 C 0.0150(3) 0.18603(7) 1.0457(3) 0.0229(6) Uani 1 1 d . . . . .
C17 C -0.0677(3) 0.19131(9) 1.1143(4) 0.0346(8) Uani 1 1 d . . . . .
H17 H -0.072248 0.212211 1.155523 0.042 Uiso 1 1 calc R U . . .
C18 C -0.1437(3) 0.16552(11) 1.1214(4) 0.0401(9) Uani 1 1 d . . . . .
H18 H -0.198958 0.168617 1.169401 0.048 Uiso 1 1 calc R U . . .
C19 C -0.1373(3) 0.13493(10) 1.0566(4) 0.0349(8) Uani 1 1 d . . . . .
H19 H -0.188106 0.117156 1.059980 0.042 Uiso 1 1 calc R U . . .
C20 C -0.0538(3) 0.13117(8) 0.9864(4) 0.0267(6) Uani 1 1 d . . . . .
H20 H -0.050195 0.110740 0.941007 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3367(2) 0.10443(7) 1.0870(3) 0.0158(5) Uani 1 1 d . . . . .
C22 C 0.4178(3) 0.09678(7) 1.2429(3) 0.0160(5) Uani 1 1 d . . . . .
C23 C 0.5345(7) 0.11006(14) 1.3067(8) 0.0214(11) Uani 0.75 1 d . . P D 1
C24 C 0.6019(5) 0.10700(13) 1.4563(6) 0.0272(10) Uani 0.75 1 d . . P D 1
H24 H 0.679894 0.116283 1.497097 0.033 Uiso 0.75 1 calc R U P D 1
C25 C 0.5484(10) 0.0893(3) 1.5455(13) 0.0263(17) Uani 0.75 1 d . . P D 1
H25 H 0.592206 0.086540 1.645728 0.032 Uiso 0.75 1 calc R U P D 1
C26 C 0.4315(7) 0.07613(16) 1.4837(8) 0.0205(12) Uani 0.75 1 d . . P D 1
H26 H 0.394771 0.065437 1.542343 0.025 Uiso 0.75 1 calc R U P D 1
C27 C 0.3706(8) 0.07911(13) 1.3343(9) 0.0194(11) Uani 0.75 1 d . . P D 1
C26' C 0.458(3) 0.0829(6) 1.500(3) 0.0205(12) Uani 0.25 1 d . . P D 2
H26' H 0.432525 0.074364 1.573679 0.025 Uiso 0.25 1 calc R U P D 2
C25' C 0.570(4) 0.0910(12) 1.531(5) 0.0263(17) Uani 0.25 1 d . . P D 2
H25' H 0.621072 0.092408 1.629230 0.032 Uiso 0.25 1 calc R U P D 2
C24' C 0.615(2) 0.0970(5) 1.436(2) 0.0272(10) Uani 0.25 1 d . . P D 2
H24' H 0.699806 0.098590 1.464360 0.033 Uiso 0.25 1 calc R U P D 2
C23' C 0.543(3) 0.1016(6) 1.290(3) 0.0214(11) Uani 0.25 1 d . . P D 2
C27' C 0.371(3) 0.0873(6) 1.351(3) 0.0194(11) Uani 0.25 1 d . . P D 2
Cl1 Cl 0.22339(12) 0.06243(3) 1.25837(14) 0.0335(3) Uani 0.75 1 d . . P D 1
Cl2 Cl 0.59608(15) 0.13164(5) 1.19542(19) 0.0408(4) Uani 0.75 1 d . . P D 1
Cl1' Cl 0.2151(4) 0.08178(17) 1.2957(5) 0.0540(12) Uani 0.25 1 d . . P D 2
Cl2' Cl 0.6042(5) 0.1148(2) 1.1587(6) 0.0631(19) Uani 0.25 1 d . . P D 2
C28 C 0.3061(3) 0.14186(7) 0.7073(3) 0.0172(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
O14' Cl6 1.305(5) . ?
O14' Cl6' 1.654(5) . ?
Cl6 O13 1.342(9) . ?
Cl6 O11 1.467(8) . ?
Cl6 O12 1.472(7) . ?
Cl6' O11' 1.371(8) . ?
Cl6' O12' 1.404(7) . ?
Cl6' O13' 1.468(9) . ?
Cl5 O9 1.391(6) . ?
Cl5 O8' 1.412(7) . ?
Cl5 O10' 1.418(6) . ?
Cl5 O7 1.419(11) . ?
Cl5 O7' 1.426(11) . ?
Cl5 O8 1.443(7) . ?
Cl5 O10 1.473(6) . ?
Cl5 O9' 1.518(6) . ?
O7 Mn2 2.325(12) . ?
O7' Mn2 2.297(13) . ?
C30 C31 1.394(6) . ?
C30 C29 1.425(6) . ?
C30 Cl3 1.730(4) . ?
C31 C32 1.376(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(6) . ?
C33 H33 0.9300 . ?
C34 C29 1.377(5) . ?
C34 Cl4 1.739(5) . ?
C29 C30' 1.3900 . ?
C29 C34' 1.3900 . ?
C29 C28 1.511(4) . ?
C30' C31' 1.3900 . ?
C30' Cl3' 1.650(7) . ?
C31' C32' 1.3900 . ?
C31' H31' 0.9300 . ?
C32' C33' 1.3900 . ?
C32' H32' 0.9300 . ?
C33' C34' 1.3900 . ?
C33' H33' 0.9300 . ?
C34' Cl4' 1.792(7) . ?
Mn1 O1 1.785(2) . ?
Mn1 O2 1.972(2) . ?
Mn1 N1 2.052(2) . ?
Mn1 N2 2.058(3) . ?
Mn1 O4 2.166(2) . ?
Mn1 O6 2.237(2) . ?
Mn1 Mn2 3.1558(8) . ?
Mn2 O1 1.783(2) . ?
Mn2 O5 1.964(2) . ?
Mn2 N3 2.048(2) . ?
Mn2 N4 2.053(2) . ?
Mn2 O3 2.130(2) . ?
O2 C21 1.267(3) . ?
O3 C21 1.242(3) . ?
O4 C28 1.237(3) . ?
O5 C28 1.273(3) . ?
O6 H6A 0.908(9) . ?
O6 H6B 0.903(9) . ?
N1 C1 1.339(5) . ?
N1 C5 1.351(4) . ?
N2 C10 1.336(5) . ?
N2 C6 1.360(4) . ?
N3 C20 1.334(4) . ?
N3 C16 1.354(4) . ?
N4 C11 1.336(4) . ?
N4 C15 1.354(4) . ?
C1 C2 1.388(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.468(5) . ?
C6 C7 1.378(5) . ?
C7 C8 1.370(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.472(4) . ?
C16 C17 1.373(4) . ?
C17 C18 1.373(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.502(4) . ?
C22 C23 1.385(8) . ?
C22 C23' 1.39(3) . ?
C22 C27 1.391(9) . ?
C22 C27' 1.40(3) . ?
C23 C24 1.387(9) . ?
C23 Cl2 1.725(8) . ?
C24 C25 1.423(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(11) . ?
C26 H26 0.9300 . ?
C27 Cl1 1.742(9) . ?
C26' C25' 1.28(4) . ?
C26' C27' 1.46(4) . ?
C26' H26' 0.9300 . ?
C25' C24' 1.23(4) . ?
C25' H25' 0.9300 . ?
C24' C23' 1.38(3) . ?
C24' H24' 0.9300 . ?
C23' Cl2' 1.75(3) . ?
C27' Cl1' 1.72(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
O14' Cl6 O13 106.4(7) . . ?
O14' Cl6 O11 108.5(5) . . ?
O13 Cl6 O11 108.1(8) . . ?
O14' Cl6 O12 114.0(4) . . ?
O13 Cl6 O12 117.9(7) . . ?
O11 Cl6 O12 101.3(5) . . ?
O11' Cl6' O12' 113.3(6) . . ?
O11' Cl6' O13' 112.6(7) . . ?
O12' Cl6' O13' 109.6(5) . . ?
O11' Cl6' O14' 107.6(5) . . ?
O12' Cl6' O14' 103.8(4) . . ?
O13' Cl6' O14' 109.5(6) . . ?
O8' Cl5 O10' 117.2(9) . . ?
O9 Cl5 O7 113.1(5) . . ?
O8' Cl5 O7' 110.8(9) . . ?
O10' Cl5 O7' 112.3(7) . . ?
O9 Cl5 O8 111.7(10) . . ?
O7 Cl5 O8 107.3(9) . . ?
O9 Cl5 O10 110.6(5) . . ?
O7 Cl5 O10 108.2(6) . . ?
O8 Cl5 O10 105.6(8) . . ?
O8' Cl5 O9' 107.4(9) . . ?
O10' Cl5 O9' 103.9(5) . . ?
O7' Cl5 O9' 103.9(5) . . ?
Cl5 O7 Mn2 133.2(9) . . ?
Cl5 O7' Mn2 134.8(10) . . ?
C31 C30 C29 122.0(4) . . ?
C31 C30 Cl3 118.1(4) . . ?
C29 C30 Cl3 119.8(3) . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 118.6(4) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C29 C34 C33 123.5(4) . . ?
C29 C34 Cl4 115.5(3) . . ?
C33 C34 Cl4 121.0(3) . . ?
C30' C29 C34' 120.0 . . ?
C34 C29 C30 115.6(3) . . ?
C34 C29 C28 124.1(3) . . ?
C30' C29 C28 127.0(3) . . ?
C34' C29 C28 112.7(3) . . ?
C30 C29 C28 120.3(3) . . ?
C31' C30' C29 120.0 . . ?
C31' C30' Cl3' 127.2(3) . . ?
C29 C30' Cl3' 111.4(4) . . ?
C30' C31' C32' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32' 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C34' C33' C32' 120.0 . . ?
C34' C33' H33' 120.0 . . ?
C32' C33' H33' 120.0 . . ?
C33' C34' C29 120.0 . . ?
C33' C34' Cl4' 113.6(4) . . ?
C29 C34' Cl4' 126.1(4) . . ?
O1 Mn1 O2 98.73(9) . . ?
O1 Mn1 N1 91.25(10) . . ?
O2 Mn1 N1 168.99(10) . . ?
O1 Mn1 N2 170.15(10) . . ?
O2 Mn1 N2 91.12(10) . . ?
N1 Mn1 N2 78.91(11) . . ?
O1 Mn1 O4 95.14(9) . . ?
O2 Mn1 O4 91.63(9) . . ?
N1 Mn1 O4 92.09(9) . . ?
N2 Mn1 O4 84.73(9) . . ?
O1 Mn1 O6 95.51(9) . . ?
O2 Mn1 O6 88.43(9) . . ?
N1 Mn1 O6 85.99(10) . . ?
N2 Mn1 O6 84.49(10) . . ?
O4 Mn1 O6 169.21(9) . . ?
O1 Mn1 Mn2 27.78(6) . . ?
O2 Mn1 Mn2 80.64(6) . . ?
N1 Mn1 Mn2 110.35(8) . . ?
N2 Mn1 Mn2 157.58(8) . . ?
O4 Mn1 Mn2 74.78(5) . . ?
O6 Mn1 Mn2 115.83(7) . . ?
O1 Mn2 O5 99.36(9) . . ?
O1 Mn2 N3 92.18(10) . . ?
O5 Mn2 N3 165.44(9) . . ?
O1 Mn2 N4 170.56(10) . . ?
O5 Mn2 N4 90.08(9) . . ?
N3 Mn2 N4 78.43(10) . . ?
O1 Mn2 O3 92.91(8) . . ?
O5 Mn2 O3 91.40(8) . . ?
N3 Mn2 O3 96.87(9) . . ?
N4 Mn2 O3 87.28(9) . . ?
O1 Mn2 O7' 94.5(3) . . ?
O5 Mn2 O7' 77.4(4) . . ?
N3 Mn2 O7' 93.0(3) . . ?
N4 Mn2 O7' 87.1(3) . . ?
O3 Mn2 O7' 167.4(4) . . ?
O1 Mn2 O7 102.4(3) . . ?
O5 Mn2 O7 83.1(4) . . ?
N3 Mn2 O7 85.8(4) . . ?
N4 Mn2 O7 78.2(2) . . ?
O3 Mn2 O7 164.4(3) . . ?
O1 Mn2 Mn1 27.82(7) . . ?
O5 Mn2 Mn1 79.81(6) . . ?
N3 Mn2 Mn1 113.98(7) . . ?
N4 Mn2 Mn1 158.18(7) . . ?
O3 Mn2 Mn1 73.82(5) . . ?
O7' Mn2 Mn1 109.1(2) . . ?
O7 Mn2 Mn1 119.1(2) . . ?
Mn2 O1 Mn1 124.40(12) . . ?
C21 O2 Mn1 127.79(18) . . ?
C21 O3 Mn2 129.79(18) . . ?
C28 O4 Mn1 127.79(19) . . ?
C28 O5 Mn2 130.10(18) . . ?
Mn1 O6 H6A 116(2) . . ?
Mn1 O6 H6B 120(2) . . ?
H6A O6 H6B 106.5(14) . . ?
C1 N1 C5 120.7(3) . . ?
C1 N1 Mn1 123.7(2) . . ?
C5 N1 Mn1 115.5(2) . . ?
C10 N2 C6 119.7(3) . . ?
C10 N2 Mn1 124.9(2) . . ?
C6 N2 Mn1 115.4(2) . . ?
C20 N3 C16 119.3(3) . . ?
C20 N3 Mn2 124.4(2) . . ?
C16 N3 Mn2 116.30(19) . . ?
C11 N4 C15 119.3(2) . . ?
C11 N4 Mn2 125.1(2) . . ?
C15 N4 Mn2 115.55(19) . . ?
N1 C1 C2 121.1(4) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.1(4) . . ?
N1 C5 C6 115.2(3) . . ?
C4 C5 C6 124.6(3) . . ?
N2 C6 C7 120.9(4) . . ?
N2 C6 C5 114.6(3) . . ?
C7 C6 C5 124.4(3) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 118.7(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
N4 C11 C12 121.5(3) . . ?
N4 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N4 C15 C14 121.7(3) . . ?
N4 C15 C16 114.8(3) . . ?
C14 C15 C16 123.4(3) . . ?
N3 C16 C17 121.4(3) . . ?
N3 C16 C15 114.1(3) . . ?
C17 C16 C15 124.5(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N3 C20 C19 121.7(3) . . ?
N3 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O3 C21 O2 126.9(2) . . ?
O3 C21 C22 116.1(2) . . ?
O2 C21 C22 117.0(2) . . ?
C23 C22 C27 117.3(5) . . ?
C23' C22 C27' 116.4(18) . . ?
C23 C22 C21 122.6(4) . . ?
C23' C22 C21 121.0(12) . . ?
C27 C22 C21 119.6(4) . . ?
C27' C22 C21 122.3(14) . . ?
C22 C23 C24 122.3(6) . . ?
C22 C23 Cl2 118.3(5) . . ?
C24 C23 Cl2 119.5(6) . . ?
C23 C24 C25 118.2(7) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 120.3(9) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 118.9(7) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C22 122.9(7) . . ?
C26 C27 Cl1 118.3(6) . . ?
C22 C27 Cl1 118.6(6) . . ?
C25' C26' C27' 120(3) . . ?
C25' C26' H26' 120.2 . . ?
C27' C26' H26' 120.2 . . ?
C24' C25' C26' 124(4) . . ?
C24' C25' H25' 118.2 . . ?
C26' C25' H25' 118.2 . . ?
C25' C24' C23' 122(3) . . ?
C25' C24' H24' 119.0 . . ?
C23' C24' H24' 119.0 . . ?
C24' C23' C22 120(2) . . ?
C24' C23' Cl2' 122(2) . . ?
C22 C23' Cl2' 117.5(18) . . ?
C22 C27' C26' 117(3) . . ?
C22 C27' Cl1' 117(2) . . ?
C26' C27' Cl1' 125(2) . . ?
O4 C28 O5 127.0(3) . . ?
O4 C28 C29 118.0(2) . . ?
O5 C28 C29 115.0(2) . . ?

_refine_diff_density_max         1.759
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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 1842371'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Cl4 Mn2 N5 O9, N O3, C2 N, H2 O'
_chemical_formula_sum            'C36 H26 Cl4 Mn2 N7 O13'
_chemical_formula_weight         1016.32

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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   18.6545(12)
_cell_length_b                   14.0357(8)
_cell_length_c                   15.6154(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4088.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.17

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.153
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17365
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         27.189
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7592
_reflns_number_gt                7067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.986

_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-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+24.8109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.

'You can solve the structure taking into account two differents symetries ( the major symmetry or the minory symmetry group, respectively, Pbcn and Pca21). 
In our case (two probable groups were suggested, Pbcn and Pbca21) tne group with a major symmetry Pbcn was suggested and the refinement in this space group also proved to be reasonable with a high site symmetry. 
However, the R factor was higher [R = 0.22 and wR(F2) = 0.59] and the displacement elliposoid were elongated in a direction perpendicular to the crystallographic mirror axis. In the other hand, the resolution of the structure
with a minor simmetry group, Pca21, takes good values for the R factor [R = 0.07 and wR(F2) = 0.19] and yield chemically reasonable with the structure. An output of an statistical analysis of the current data set is shown.
Pca21 è c perpendicular a. è  0kl è l = 2n+1
               a perpedincular b. è k0l è k = 2n+1
Pbcn è h+k=2n+1 è No extinctions observed'



;
_refine_ls_abs_structure_Flack   0.19(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7592
_refine_ls_number_parameters     530
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.097
_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 0.51389(6) 0.35653(9) 0.51678(9) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.5581(4) 0.4772(5) 0.5707(6) 0.0208(16) Uani 1 1 d . . . . .
Mn2 Mn 0.52431(7) 0.13867(9) 0.46680(9) 0.0182(3) Uani 1 1 d . . . . .
O13 O 0.2264(6) 0.1820(7) 0.5945(7) 0.058(3) Uani 1 1 d D . . . .
Cl1 Cl 0.55645(13) 0.25817(19) 0.20305(19) 0.0321(5) Uani 1 1 d . . . . .
Cl4 Cl 0.53211(14) 0.2338(2) 0.77832(18) 0.0330(6) Uani 1 1 d . . . . .
Cl3 Cl 0.76108(14) 0.1275(2) 0.5909(2) 0.0371(6) Uani 1 1 d . . . . .
Cl2 Cl 0.75400(13) 0.3989(2) 0.4220(2) 0.0367(6) Uani 1 1 d . . . . .
O4 O 0.6008(3) 0.2901(4) 0.5934(5) 0.0198(13) Uani 1 1 d . . . . .
O1 O 0.4738(3) 0.2438(5) 0.4914(5) 0.0199(12) Uani 1 1 d . . . . .
O2 O 0.5780(3) 0.3693(4) 0.4175(5) 0.0205(13) Uani 1 1 d . . . . .
O5 O 0.5840(3) 0.1341(4) 0.5704(5) 0.0206(14) Uani 1 1 d . . . . .
O6 O 0.4358(3) 0.4428(5) 0.4414(5) 0.0249(15) Uani 1 1 d D . . . .
O3 O 0.6090(3) 0.2156(5) 0.3972(5) 0.0219(14) Uani 1 1 d . . . . .
O7 O 0.4546(4) 0.0328(5) 0.5306(6) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.4684(4) 0.1165(6) 0.3555(5) 0.0199(16) Uani 1 1 d . . . . .
O12 O 0.3072(4) 0.3560(6) 0.4766(6) 0.0409(19) Uani 1 1 d . . . . .
N1 N 0.4531(4) 0.3734(5) 0.6249(6) 0.0196(15) Uani 1 1 d . . . . .
N6 N 0.2717(5) 0.3300(7) 0.4132(6) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.5800(4) 0.0262(5) 0.4140(6) 0.0253(17) Uani 1 1 d . . . . .
C28 C 0.6099(4) 0.2049(6) 0.6150(5) 0.0200(19) Uani 1 1 d D . . . .
O9 O 0.3628(4) 0.0917(7) 0.5943(6) 0.0461(12) Uani 1 1 d D . . . .
C6 C 0.5370(5) 0.4960(6) 0.6510(7) 0.0223(19) Uani 1 1 d . . . . .
N5 N 0.3894(6) 0.0483(8) 0.5321(7) 0.0461(12) Uani 1 1 d . . . . .
C5 C 0.4748(5) 0.4416(7) 0.6814(7) 0.024(2) Uani 1 1 d . . . . .
N7 N 0.4587(5) 0.6402(6) 0.4829(7) 0.036(2) Uani 1 1 d D . . . .
C22 C 0.6582(3) 0.3346(5) 0.3055(3) 0.0205(18) Uani 1 1 d DG . . . .
C27 C 0.6350(3) 0.3193(5) 0.2221(4) 0.025(2) Uani 1 1 d G . . . .
C26 C 0.6766(4) 0.3497(5) 0.1535(3) 0.032(2) Uani 1 1 d G . . . .
H21 H 0.6607 0.3392 0.0965 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7416(4) 0.3953(5) 0.1684(4) 0.039(3) Uani 1 1 d G . . . .
H22 H 0.7701 0.4160 0.1216 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7648(3) 0.4106(5) 0.2519(4) 0.034(3) Uani 1 1 d G . . . .
H23 H 0.8092 0.4418 0.2620 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7232(3) 0.3803(5) 0.3204(3) 0.029(2) Uani 1 1 d G . . . .
C3 C 0.3763(6) 0.4045(8) 0.7730(8) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.3491 0.4157 0.8234 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6505(3) 0.1801(4) 0.6922(3) 0.0208(18) Uani 1 1 d DG . . . .
C30 C 0.7204(3) 0.1460(5) 0.6879(4) 0.027(2) Uani 1 1 d G . . . .
C31 C 0.7579(3) 0.1261(5) 0.7628(5) 0.037(3) Uani 1 1 d G . . . .
H24 H 0.8056 0.1027 0.7598 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7254(4) 0.1403(6) 0.8419(4) 0.0461(12) Uani 1 1 d G . . . .
H25 H 0.7510 0.1267 0.8931 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6556(4) 0.1744(6) 0.8462(3) 0.034(2) Uani 1 1 d G . . . .
H26 H 0.6334 0.1842 0.9003 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6181(2) 0.1943(5) 0.7713(4) 0.028(2) Uani 1 1 d G . . . .
O11 O 0.2137(5) 0.2861(6) 0.4250(7) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.6129(4) 0.3022(6) 0.3771(5) 0.0182(17) Uani 1 1 d D . . . .
O8 O 0.3502(4) 0.0211(7) 0.4730(6) 0.0461(12) Uani 1 1 d . . . . .
C35 C 0.4910(6) 0.7071(8) 0.4906(8) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.4379(6) 0.4573(8) 0.7567(8) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.4543 0.5034 0.7967 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4092(5) 0.1648(7) 0.3347(8) 0.026(2) Uani 1 1 d . . . . .
H5 H 0.3924 0.2144 0.3709 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3557(6) 0.3369(8) 0.7161(8) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.3141 0.2999 0.7276 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5723(6) 0.5623(7) 0.7019(8) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.5571 0.5741 0.7590 0.036 Uiso 1 1 calc R U . . .
C1 C 0.3937(5) 0.3209(7) 0.6420(7) 0.024(2) Uani 1 1 d . . . . .
H13 H 0.3784 0.2732 0.6030 0.029 Uiso 1 1 calc R U . . .
O10 O 0.2927(5) 0.3473(8) 0.3401(7) 0.057(3) Uani 1 1 d . . . . .
C20 C 0.6413(5) -0.0093(7) 0.4464(8) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.6560 0.0091 0.5022 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4940(5) 0.0476(7) 0.3043(7) 0.025(2) Uani 1 1 d . . . . .
C16 C 0.5586(5) 0.0001(7) 0.3339(7) 0.0237(19) Uani 1 1 d . . . . .
C9 C 0.6522(5) 0.5938(7) 0.5851(8) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.6912 0.6279 0.5607 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4590(6) 0.0250(8) 0.2289(8) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.4771 -0.0240 0.1929 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6154(5) 0.5239(6) 0.5370(8) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.6309 0.5094 0.4805 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5988(6) -0.0614(8) 0.2846(9) 0.038(3) Uani 1 1 d . . . . .
H9 H 0.5832 -0.0789 0.2289 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6834(6) -0.0721(7) 0.4001(9) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.7260 -0.0972 0.4248 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6309(6) 0.6116(8) 0.6670(9) 0.036(3) Uani 1 1 d . . . . .
H18 H 0.6558 0.6575 0.7005 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3994(7) 0.0727(8) 0.2068(8) 0.037(3) Uani 1 1 d . . . . .
H7 H 0.3759 0.0584 0.1544 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3722(6) 0.1425(8) 0.2600(8) 0.033(3) Uani 1 1 d . . . . .
H6 H 0.3290 0.1747 0.2458 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6637(7) -0.0982(8) 0.3181(10) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.6929 -0.1397 0.2851 0.053 Uiso 1 1 calc R U . . .
C36 C 0.5349(7) 0.7945(9) 0.5005(9) 0.047(3) Uani 1 1 d . . . . .
H1 H 0.439(5) 0.506(3) 0.453(10) 0.057 Uiso 1 1 d D U . . .
H2 H 0.390(2) 0.423(7) 0.442(10) 0.057 Uiso 1 1 d D U . . .
H3 H 0.206(6) 0.192(11) 0.543(4) 0.057 Uiso 1 1 d D U . . .
H4 H 0.268(3) 0.150(8) 0.594(8) 0.057 Uiso 1 1 d D 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 O1 1.794(7) . ?
Mn1 O2 1.966(7) . ?
Mn1 N1 2.048(8) . ?
Mn1 N2 2.064(8) . ?
Mn1 O4 2.221(6) . ?
Mn1 O6 2.230(7) . ?
Mn1 Mn2 3.1618(16) . ?
N2 C6 1.340(13) . ?
N2 C10 1.360(12) . ?
Mn2 O1 1.792(7) . ?
Mn2 O5 1.965(7) . ?
Mn2 N4 2.051(8) . ?
Mn2 N3 2.062(8) . ?
Mn2 O3 2.201(6) . ?
Mn2 O7 2.212(7) . ?
O13 H3 0.899(14) . ?
O13 H4 0.901(13) . ?
Cl1 C27 1.723(5) . ?
Cl4 C34 1.701(5) . ?
Cl3 C30 1.714(6) . ?
Cl2 C23 1.707(6) . ?
O4 C28 1.255(11) . ?
O2 C21 1.307(11) . ?
O5 C28 1.307(11) . ?
O6 H1 0.903(13) . ?
O6 H2 0.904(14) . ?
O3 C21 1.257(11) . ?
O7 N5 1.236(13) . ?
N4 C11 1.334(12) . ?
N4 C15 1.343(13) . ?
O12 N6 1.246(13) . ?
N1 C1 1.357(12) . ?
N1 C5 1.365(13) . ?
N6 O10 1.231(13) . ?
N6 O11 1.258(12) . ?
N3 C20 1.346(13) . ?
N3 C16 1.363(14) . ?
C28 C29 1.465(7) . ?
O9 N5 1.250(15) . ?
C6 C7 1.390(13) . ?
C6 C5 1.469(14) . ?
N5 O8 1.237(14) . ?
C5 C4 1.379(15) . ?
N7 C35 1.123(14) . ?
C22 C27 1.3900 . ?
C22 C23 1.3900 . ?
C22 C21 1.473(7) . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 H21 0.9500 . ?
C25 C24 1.3900 . ?
C25 H22 0.9500 . ?
C24 C23 1.3900 . ?
C24 H23 0.9500 . ?
C3 C2 1.355(18) . ?
C3 C4 1.391(16) . ?
C3 H15 0.9500 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 H24 0.9500 . ?
C32 C33 1.3900 . ?
C32 H25 0.9500 . ?
C33 C34 1.3900 . ?
C33 H26 0.9500 . ?
C35 C36 1.483(14) . ?
C4 H16 0.9500 . ?
C11 C12 1.391(15) . ?
C11 H5 0.9500 . ?
C2 C1 1.375(15) . ?
C2 H14 0.9500 . ?
C7 C8 1.405(17) . ?
C7 H17 0.9500 . ?
C1 H13 0.9500 . ?
C20 C19 1.383(15) . ?
C20 H12 0.9500 . ?
C15 C14 1.384(15) . ?
C15 C16 1.453(14) . ?
C16 C17 1.378(15) . ?
C9 C8 1.361(18) . ?
C9 C10 1.414(14) . ?
C9 H19 0.9500 . ?
C14 C13 1.344(17) . ?
C14 H8 0.9500 . ?
C10 H20 0.9500 . ?
C17 C18 1.416(18) . ?
C17 H9 0.9500 . ?
C19 C18 1.382(19) . ?
C19 H11 0.9500 . ?
C8 H18 0.9500 . ?
C13 C12 1.381(18) . ?
C13 H7 0.9500 . ?
C12 H6 0.9500 . ?
C18 H10 0.9500 . ?

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
O1 Mn1 O2 99.2(3) . . ?
O1 Mn1 N1 93.1(3) . . ?
O2 Mn1 N1 167.6(3) . . ?
O1 Mn1 N2 168.7(4) . . ?
O2 Mn1 N2 90.2(3) . . ?
N1 Mn1 N2 77.9(3) . . ?
O1 Mn1 O4 93.1(3) . . ?
O2 Mn1 O4 91.1(3) . . ?
N1 Mn1 O4 90.5(3) . . ?
N2 Mn1 O4 80.4(3) . . ?
O1 Mn1 O6 95.2(3) . . ?
O2 Mn1 O6 86.1(3) . . ?
N1 Mn1 O6 90.6(3) . . ?
N2 Mn1 O6 91.7(3) . . ?
O4 Mn1 O6 171.6(2) . . ?
O1 Mn1 Mn2 28.14(19) . . ?
O2 Mn1 Mn2 81.72(18) . . ?
N1 Mn1 Mn2 110.4(2) . . ?
N2 Mn1 Mn2 150.5(2) . . ?
O4 Mn1 Mn2 71.48(17) . . ?
O6 Mn1 Mn2 115.80(19) . . ?
C6 N2 C10 119.9(8) . . ?
C6 N2 Mn1 115.2(6) . . ?
C10 N2 Mn1 123.5(7) . . ?
O1 Mn2 O5 98.5(3) . . ?
O1 Mn2 N4 92.2(3) . . ?
O5 Mn2 N4 168.8(3) . . ?
O1 Mn2 N3 168.8(4) . . ?
O5 Mn2 N3 91.1(3) . . ?
N4 Mn2 N3 78.6(4) . . ?
O1 Mn2 O3 94.5(3) . . ?
O5 Mn2 O3 90.9(3) . . ?
N4 Mn2 O3 91.2(3) . . ?
N3 Mn2 O3 79.4(3) . . ?
O1 Mn2 O7 98.5(3) . . ?
O5 Mn2 O7 86.5(3) . . ?
N4 Mn2 O7 88.9(3) . . ?
N3 Mn2 O7 87.9(3) . . ?
O3 Mn2 O7 167.0(3) . . ?
O1 Mn2 Mn1 28.17(19) . . ?
O5 Mn2 Mn1 82.16(18) . . ?
N4 Mn2 Mn1 108.9(2) . . ?
N3 Mn2 Mn1 150.5(2) . . ?
O3 Mn2 Mn1 72.02(18) . . ?
O7 Mn2 Mn1 120.1(2) . . ?
H3 O13 H4 115(2) . . ?
C28 O4 Mn1 130.1(5) . . ?
Mn2 O1 Mn1 123.7(3) . . ?
C21 O2 Mn1 128.2(5) . . ?
C28 O5 Mn2 128.6(5) . . ?
Mn1 O6 H1 112(8) . . ?
Mn1 O6 H2 117(9) . . ?
H1 O6 H2 112(2) . . ?
C21 O3 Mn2 129.8(5) . . ?
N5 O7 Mn2 118.0(7) . . ?
C11 N4 C15 121.0(9) . . ?
C11 N4 Mn2 123.4(7) . . ?
C15 N4 Mn2 115.6(6) . . ?
C1 N1 C5 119.7(9) . . ?
C1 N1 Mn1 123.5(7) . . ?
C5 N1 Mn1 116.8(7) . . ?
O10 N6 O12 120.6(10) . . ?
O10 N6 O11 120.5(11) . . ?
O12 N6 O11 118.9(10) . . ?
C20 N3 C16 119.6(9) . . ?
C20 N3 Mn2 124.2(7) . . ?
C16 N3 Mn2 115.2(7) . . ?
O4 C28 O5 122.2(7) . . ?
O4 C28 C29 121.2(8) . . ?
O5 C28 C29 116.7(7) . . ?
N2 C6 C7 121.9(10) . . ?
N2 C6 C5 115.7(8) . . ?
C7 C6 C5 122.5(10) . . ?
O7 N5 O8 121.0(12) . . ?
O7 N5 O9 119.3(10) . . ?
O8 N5 O9 119.7(10) . . ?
N1 C5 C4 121.1(10) . . ?
N1 C5 C6 112.9(9) . . ?
C4 C5 C6 125.9(10) . . ?
C27 C22 C23 120.0 . . ?
C27 C22 C21 118.9(5) . . ?
C23 C22 C21 121.1(5) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 Cl1 119.7(4) . . ?
C22 C27 Cl1 120.3(4) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H21 120.0 . . ?
C25 C26 H21 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H22 120.0 . . ?
C26 C25 H22 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H23 120.0 . . ?
C23 C24 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 Cl2 118.7(4) . . ?
C22 C23 Cl2 121.3(4) . . ?
C2 C3 C4 119.2(10) . . ?
C2 C3 H15 120.4 . . ?
C4 C3 H15 120.4 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 121.8(5) . . ?
C34 C29 C28 118.1(5) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 Cl3 119.3(4) . . ?
C29 C30 Cl3 120.7(4) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H24 120.0 . . ?
C30 C31 H24 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H25 120.0 . . ?
C33 C32 H25 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H26 120.0 . . ?
C32 C33 H26 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 Cl4 119.1(4) . . ?
C29 C34 Cl4 120.9(4) . . ?
O3 C21 O2 123.1(7) . . ?
O3 C21 C22 121.4(8) . . ?
O2 C21 C22 115.5(7) . . ?
N7 C35 C36 178.9(13) . . ?
C5 C4 C3 118.8(11) . . ?
C5 C4 H16 120.6 . . ?
C3 C4 H16 120.6 . . ?
N4 C11 C12 120.1(10) . . ?
N4 C11 H5 120.0 . . ?
C12 C11 H5 120.0 . . ?
C3 C2 C1 121.2(10) . . ?
C3 C2 H14 119.4 . . ?
C1 C2 H14 119.4 . . ?
C6 C7 C8 118.4(11) . . ?
C6 C7 H17 120.8 . . ?
C8 C7 H17 120.8 . . ?
N1 C1 C2 119.9(10) . . ?
N1 C1 H13 120.0 . . ?
C2 C1 H13 120.0 . . ?
N3 C20 C19 121.5(11) . . ?
N3 C20 H12 119.3 . . ?
C19 C20 H12 119.3 . . ?
N4 C15 C14 120.3(10) . . ?
N4 C15 C16 115.9(9) . . ?
C14 C15 C16 123.8(10) . . ?
N3 C16 C17 121.5(10) . . ?
N3 C16 C15 114.2(9) . . ?
C17 C16 C15 124.1(10) . . ?
C8 C9 C10 119.0(10) . . ?
C8 C9 H19 120.5 . . ?
C10 C9 H19 120.5 . . ?
C13 C14 C15 119.6(11) . . ?
C13 C14 H8 120.2 . . ?
C15 C14 H8 120.2 . . ?
N2 C10 C9 120.7(10) . . ?
N2 C10 H20 119.7 . . ?
C9 C10 H20 119.7 . . ?
C16 C17 C18 119.1(11) . . ?
C16 C17 H9 120.4 . . ?
C18 C17 H9 120.4 . . ?
C18 C19 C20 120.0(11) . . ?
C18 C19 H11 120.0 . . ?
C20 C19 H11 120.0 . . ?
C9 C8 C7 120.1(10) . . ?
C9 C8 H18 119.9 . . ?
C7 C8 H18 119.9 . . ?
C14 C13 C12 120.2(10) . . ?
C14 C13 H7 119.9 . . ?
C12 C13 H7 119.9 . . ?
C13 C12 C11 118.8(10) . . ?
C13 C12 H6 120.6 . . ?
C11 C12 H6 120.6 . . ?
C19 C18 C17 118.3(11) . . ?
C19 C18 H10 120.9 . . ?
C17 C18 H10 120.9 . . ?

_refine_diff_density_max         1.250
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.151

_shelxl_version_number           2014-1

