# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_Compound3
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxq6
_database_code_depnum_ccdc_archive 'CCDC 1835439'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         ?
_chemical_formula_sum            'C40 H35 Cl2 Mn2 N4 O7.25'
_chemical_formula_weight         868.50

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

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

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

_cell_length_a                   14.911(3)
_cell_length_b                   16.531(3)
_cell_length_c                   19.012(4)
_cell_angle_alpha                100.59(3)
_cell_angle_beta                 110.42(3)
_cell_angle_gamma                93.96(3)
_cell_volume                     4271.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    64859
_cell_measurement_theta_min      1.27
_cell_measurement_theta_max      26.84

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71079
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64845
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.267
_diffrn_reflns_theta_max         26.848
_diffrn_reflns_theta_full        25.244
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             16724
_reflns_number_gt                10356
_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       'Blu-Ice (McPhillips et al, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1636P)²+7.5492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16724
_refine_ls_number_parameters     1070
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2747
_refine_ls_wR_factor_gt          0.2299
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_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 0.80200(7) 0.38554(6) 0.33023(5) 0.0250(2) Uani 1 1 d . . . . .
Mn2 Mn 0.45982(7) -0.09486(6) 0.16591(5) 0.0245(2) Uani 1 1 d . . . . .
Mn3 Mn 0.53312(7) -0.12913(6) 0.33324(5) 0.0248(2) Uani 1 1 d . . . . .
Mn4 Mn 0.70629(7) 0.42365(6) 0.16539(5) 0.0253(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67012(14) -0.02663(11) 0.43159(10) 0.0431(4) Uani 1 1 d . . . . .
Cl2 Cl 0.77029(15) 0.46864(11) 0.44180(10) 0.0419(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4898(2) -0.19971(15) 0.06958(14) 0.0660(7) Uani 1 1 d . . . . .
Cl4 Cl 0.4084(3) 0.2741(2) 0.1295(2) 0.0978(10) Uani 1 1 d . . . . .
O1 O 0.4089(3) -0.2248(3) 0.2675(2) 0.0292(10) Uani 1 1 d . . . . .
O2 O 0.4392(3) -0.0490(3) 0.3372(2) 0.0308(10) Uani 1 1 d . . . . .
O2S O 0.2972(5) 0.2180(5) -0.1194(5) 0.084(2) Uani 1 1 d . . . . .
O3 O 0.5591(7) 0.4273(7) 0.3691(6) 0.043(2) Uani 0.5 1 d . . P A -1
H3 H 0.618507 0.439959 0.395456 0.052 Uiso 0.5 1 calc R U P A -1
O3S O 0.2157(14) 0.2506(9) 0.0030(11) 0.101(5) Uani 0.5 1 d . U P . .
O4 O 0.57982(15) 0.31510(12) 0.08139(11) 0.0178(8) Uani 1 1 d G . . . .
H4A H 0.538862 0.305426 0.103516 0.027 Uiso 1 1 d G U . . .
H4B H 0.603363 0.268426 0.075838 0.027 Uiso 1 1 d G U . . .
O5 O 0.89796(16) 0.47655(13) 0.33280(13) 0.0316(10) Uani 1 1 d G . . . .
O6 O 0.55356(18) -0.11179(11) 0.24895(15) 0.0295(10) Uani 1 1 d G . . . .
O7 O 0.70015(14) 0.40437(10) 0.25302(11) 0.0298(10) Uani 1 1 d G . . . .
O8 O 0.41855(15) 0.00316(12) 0.23296(14) 0.0309(10) Uani 1 1 d G . . . .
O10 O 0.82289(16) 0.52564(11) 0.22801(13) 0.0314(10) Uani 1 1 d G . . . .
O11 O 0.34844(19) -0.17272(13) 0.16215(16) 0.0344(11) Uani 1 1 d G . . . .
O14 O 0.93106(18) 0.0167(2) 0.4279(3) 0.115(7) Uani 0.5 1 d G . P . .
O15 O 0.80140(15) 0.35095(12) 0.14781(13) 0.0371(11) Uani 1 1 d G . . . .
O16 O 0.80544(17) -0.06056(16) 0.3396(2) 0.082(4) Uani 0.5 1 d G . P . .
H16 H 0.783165 -0.045314 0.374009 0.099 Uiso 0.5 1 calc R U P . .
O23 O 0.8507(4) 0.3000(3) 0.2542(3) 0.0336(10) Uani 1 1 d . . . . .
O34 O 0.5501(8) 0.5159(8) 0.4658(9) 0.074(4) Uani 0.5 1 d . . P A -1
N6 N 0.6156(4) -0.2262(3) 0.3386(3) 0.0285(11) Uani 1 1 d . . . . .
N7 N 0.3696(4) -0.0481(3) 0.0761(3) 0.0278(11) Uani 1 1 d . . . . .
N8 N 0.5563(4) -0.0065(3) 0.1518(3) 0.0281(11) Uani 1 1 d . . . . .
N9 N 0.5178(4) -0.1745(3) 0.4231(3) 0.0286(11) Uani 1 1 d . . . . .
N11 N 0.7238(4) 0.2781(3) 0.3323(3) 0.0290(11) Uani 1 1 d . . . . .
N17 N 0.9046(4) 0.3391(3) 0.4118(3) 0.0283(11) Uani 1 1 d . . . . .
N18 N 0.6981(4) 0.4700(3) 0.0689(3) 0.0289(12) Uani 1 1 d . . . . .
N22 N 0.6026(4) 0.5035(3) 0.1600(3) 0.0279(11) Uani 1 1 d . . . . .
C1 C 0.9734(5) 0.5981(4) 0.3164(4) 0.0295(14) Uani 1 1 d . . . . .
C1A C 0.3160(5) 0.1220(4) 0.2775(4) 0.0325(14) Uani 1 1 d . . . . .
H1A H 0.331427 0.123574 0.233279 0.039 Uiso 1 1 calc R U . . .
C1B C 0.4062(5) 0.0007(4) 0.2949(3) 0.0246(12) Uani 1 1 d . . . . .
C1C C 0.2526(5) -0.2828(4) 0.1787(4) 0.0304(14) Uani 1 1 d . . . . .
C1D C 0.2427(5) -0.3373(5) 0.2241(4) 0.0391(17) Uani 1 1 d . . . . .
H1D H 0.293739 -0.336557 0.271306 0.047 Uiso 1 1 calc R U . . .
C1E C 0.2624(5) 0.1797(5) 0.2994(4) 0.0393(16) Uani 1 1 d . . . . .
H1E H 0.241662 0.220301 0.270068 0.047 Uiso 1 1 calc R U . . .
C1F C 0.2383(6) 0.1788(5) 0.3645(4) 0.0414(17) Uani 1 1 d . . . . .
C1G C 0.7105(5) 0.0689(5) 0.1823(4) 0.0380(16) Uani 1 1 d . . . . .
H1G H 0.778445 0.076389 0.209296 0.046 Uiso 1 1 calc R U . . .
C1H C 1.0377(5) 0.7317(5) 0.3057(5) 0.0421(17) Uani 1 1 d . . . . .
H1H H 1.029461 0.778122 0.282257 0.051 Uiso 1 1 calc R U . . .
C1I C 0.1808(7) 0.2405(6) 0.3890(5) 0.057(2) Uani 1 1 d . . . . .
H1IA H 0.210040 0.296746 0.392481 0.086 Uiso 1 1 calc R U . . .
H1IB H 0.180140 0.235703 0.439444 0.086 Uiso 1 1 calc R U . . .
H1IC H 0.114396 0.229630 0.351231 0.086 Uiso 1 1 calc R U . . .
C1J C 1.1240(6) 0.7315(5) 0.3650(4) 0.0437(18) Uani 1 1 d . . . . .
C1K C 0.9625(5) 0.6651(4) 0.2794(4) 0.0358(15) Uani 1 1 d . . . . .
H1K H 0.904872 0.665097 0.237187 0.043 Uiso 1 1 calc R U . . .
C1L C 0.4780(6) 0.6197(5) 0.1511(5) 0.047(2) Uani 1 1 d . . . . .
H1L H 0.436175 0.660754 0.149035 0.057 Uiso 1 1 calc R U . . .
C1M C 0.6694(6) 0.1207(5) 0.1351(4) 0.0420(18) Uani 1 1 d . . . . .
H1M H 0.709096 0.165361 0.130382 0.050 Uiso 1 1 calc R U . . .
C1N C 0.4686(5) -0.1403(5) 0.4657(4) 0.0341(15) Uani 1 1 d . . . . .
H1N H 0.442297 -0.090763 0.456629 0.041 Uiso 1 1 calc R U . . .
C1O C 0.9550(5) 0.1923(4) 0.1977(4) 0.0355(15) Uani 1 1 d . . . . .
H1O H 0.944373 0.185332 0.242783 0.043 Uiso 1 1 calc R U . . .
C1P C 0.2165(5) -0.0343(5) -0.0136(4) 0.0376(16) Uani 1 1 d . . . . .
H1P H 0.149564 -0.054619 -0.039993 0.045 Uiso 1 1 calc R U . . .
C1Q C 0.0808(6) -0.3940(5) 0.1318(4) 0.047(2) Uani 1 1 d . . . . .
C1R C 0.9075(5) 0.2497(5) 0.1572(4) 0.0329(14) Uani 1 1 d . . . . .
C1S C 0.6518(5) 0.0059(4) 0.1899(4) 0.0337(15) Uani 1 1 d . . . . .
H1S H 0.679846 -0.029551 0.223026 0.040 Uiso 1 1 calc R U . . .
C1T C 0.2706(6) 0.1181(5) 0.4057(4) 0.0411(17) Uani 1 1 d . . . . .
H1T H 0.255787 0.116443 0.450236 0.049 Uiso 1 1 calc R U . . .
C1U C 0.9225(6) 0.2574(5) 0.0897(4) 0.0435(18) Uani 1 1 d . . . . .
H1U H 0.890688 0.295217 0.060749 0.052 Uiso 1 1 calc R U . . .
C1V C 0.6123(5) -0.2733(4) 0.3887(4) 0.0299(14) Uani 1 1 d . . . . .
C1W C 0.2565(6) 0.0360(5) -0.0266(4) 0.0430(18) Uani 1 1 d . . . . .
H1W H 0.217238 0.065405 -0.061233 0.052 Uiso 1 1 calc R U . . .
C1X C 0.4560(6) -0.1761(5) 0.5222(4) 0.0428(18) Uani 1 1 d . . . . .
H1X H 0.422757 -0.150639 0.552829 0.051 Uiso 1 1 calc R U . . .
C1Y C 0.0922(6) -0.3401(6) 0.0869(5) 0.052(2) Uani 1 1 d . . . . .
H1Y H 0.041221 -0.340543 0.039833 0.063 Uiso 1 1 calc R U . . .
C1Z C 0.9831(6) 0.2104(6) 0.0652(4) 0.049(2) Uani 1 1 d . . . . .
H1Z H 0.991468 0.215896 0.018898 0.058 Uiso 1 1 calc R U . . .
C2 C 1.1335(5) 0.6646(5) 0.4002(4) 0.0371(16) Uani 1 1 d . . . . .
H2 H 1.192217 0.663721 0.441126 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3433(5) -0.2221(4) 0.2054(3) 0.0264(13) Uani 1 1 d . . . . .
C4 C 0.3539(5) 0.0636(4) 0.0108(4) 0.0352(15) Uani 1 1 d . . . . .
H4 H 0.382632 0.112056 0.002126 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5561(5) -0.2443(4) 0.4365(4) 0.0293(14) Uani 1 1 d . . . . .
C6 C 0.5152(5) 0.0427(4) 0.1035(3) 0.0265(13) Uani 1 1 d . . . . .
C7 C 0.7127(5) -0.3617(4) 0.3464(4) 0.0361(16) Uani 1 1 d . . . . .
H7 H 0.745188 -0.409236 0.348264 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7171(5) -0.3120(4) 0.2963(4) 0.0326(14) Uani 1 1 d . . . . .
H8 H 0.753344 -0.323959 0.264226 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6614(5) -0.3427(4) 0.3939(4) 0.0346(15) Uani 1 1 d . . . . .
H9 H 0.659447 -0.375876 0.429270 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4100(5) 0.0193(4) 0.0617(3) 0.0274(13) Uani 1 1 d . . . . .
C11 C 0.5424(6) -0.2830(5) 0.4918(4) 0.0445(18) Uani 1 1 d . . . . .
H11 H 0.568162 -0.332961 0.499999 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3481(5) 0.0612(4) 0.3193(3) 0.0269(13) Uani 1 1 d . . . . .
C13 C 0.3232(5) 0.0607(5) 0.3834(4) 0.0351(15) Uani 1 1 d . . . . .
H13 H 0.343075 0.019627 0.412288 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6668(5) -0.2438(4) 0.2940(4) 0.0324(14) Uani 1 1 d . . . . .
H14 H 0.669201 -0.209010 0.259941 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0593(5) 0.5989(4) 0.3768(4) 0.0308(14) Uani 1 1 d . . . . .
H15 H 1.067240 0.554009 0.402248 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8918(4) 0.5279(4) 0.2895(4) 0.0258(13) Uani 1 1 d . . . . .
C17 C 0.8483(5) 0.3035(4) 0.1895(4) 0.0277(13) Uani 1 1 d . . . . .
C18 C 0.2747(5) -0.0752(5) 0.0386(4) 0.0345(15) Uani 1 1 d . . . . .
H18 H 0.246813 -0.123604 0.047962 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1768(5) -0.2857(5) 0.1098(4) 0.0419(18) Uani 1 1 d . . . . .
H19 H 0.183345 -0.249500 0.077796 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5705(6) 0.1084(4) 0.0943(4) 0.0360(16) Uani 1 1 d . . . . .
H20 H 0.541475 0.143550 0.061139 0.043 Uiso 1 1 calc R U . . .
C21 C 1.0169(6) 0.1455(5) 0.1734(5) 0.0466(19) Uani 1 1 d . . . . .
H21 H 1.048190 0.107395 0.202193 0.056 Uiso 1 1 calc R U . . .
C22 C 1.0336(6) 0.1541(6) 0.1069(5) 0.050(2) Uani 1 1 d . . . . .
C23 C 0.1576(6) -0.3930(5) 0.2002(5) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.151822 -0.430782 0.230973 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8770(5) 0.2631(4) 0.4201(4) 0.0282(13) Uani 1 1 d . . . . .
C25 C 1.2041(6) 0.8042(6) 0.3920(5) 0.060(2) Uani 1 1 d . . . . .
H25A H 1.259475 0.793825 0.434106 0.090 Uiso 1 1 calc R U . . .
H25B H 1.223963 0.811092 0.349206 0.090 Uiso 1 1 calc R U . . .
H25C H 1.180910 0.854974 0.410271 0.090 Uiso 1 1 calc R U . . .
C26 C 0.4921(7) -0.2489(6) 0.5340(5) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.481670 -0.275189 0.571463 0.063 Uiso 1 1 calc R U . . .
C27 C -0.0116(8) -0.4566(8) 0.1058(6) 0.080(4) Uani 1 1 d . . . . .
H27A H -0.065643 -0.435369 0.071179 0.120 Uiso 1 1 calc R U . . .
H27B H -0.025717 -0.464383 0.150945 0.120 Uiso 1 1 calc R U . . .
H27C H -0.002345 -0.509911 0.078771 0.120 Uiso 1 1 calc R U . . .
C28 C 0.9426(5) 0.2224(4) 0.4694(4) 0.0352(15) Uani 1 1 d . . . . .
H28 H 0.923424 0.168156 0.473920 0.042 Uiso 1 1 calc R U . . .
C29 C 1.1002(7) 0.1057(7) 0.0813(6) 0.069(3) Uani 1 1 d . . . . .
H29A H 1.102772 0.119767 0.034069 0.103 Uiso 1 1 calc R U . . .
H29B H 1.165018 0.118971 0.121563 0.103 Uiso 1 1 calc R U . . .
H29C H 1.077286 0.046184 0.071192 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6446(5) 0.5321(4) 0.0566(4) 0.0308(14) Uani 1 1 d . . . . .
C31 C 0.3625(9) 0.4023(8) 0.2871(9) 0.035(3) Uani 0.5 1 d . . P A -1
H31 H 0.401341 0.378761 0.260676 0.042 Uiso 0.5 1 calc R U P A -1
C32 C 0.2600(13) 0.3880(8) 0.2510(10) 0.050(4) Uani 0.5 1 d . . P A -1
H32 H 0.230680 0.356361 0.199616 0.059 Uiso 0.5 1 calc R U P A -1
C33 C 0.2476(10) 0.4648(8) 0.3645(8) 0.033(3) Uani 0.5 1 d . . P A -1
H33 H 0.208817 0.484414 0.392574 0.040 Uiso 0.5 1 calc R U P A -1
C34 C 1.080(2) -0.0978(11) 0.1569(12) 0.092(9) Uani 0.5 1 d . . P . .
H34A H 1.067256 -0.157910 0.135388 0.139 Uiso 0.5 1 calc R U P . .
H34B H 1.149197 -0.080624 0.185814 0.139 Uiso 0.5 1 calc R U P . .
H34C H 1.058138 -0.068404 0.114946 0.139 Uiso 0.5 1 calc R U P . .
C35 C 0.7745(5) 0.2287(4) 0.3755(4) 0.0279(13) Uani 1 1 d . . . . .
C36 C 0.4050(10) 0.4506(8) 0.3608(9) 0.037(3) Uani 0.5 1 d . . P A -1
C37 C 0.5137(10) 0.4667(9) 0.4017(9) 0.038(3) Uani 0.5 1 d . . P A -1
C38 C 0.2042(11) 0.4186(8) 0.2884(11) 0.048(4) Uani 0.5 1 d . . P A -1
C39 C 0.3464(12) 0.4814(10) 0.3980(11) 0.049(4) Uani 0.5 1 d . . P . .
H39 H 0.375173 0.515212 0.448598 0.059 Uiso 0.5 1 calc R U P A -1
C40 C 0.6291(5) 0.2544(4) 0.2892(4) 0.0309(14) Uani 1 1 d . . . . .
H40 H 0.594452 0.290243 0.259327 0.037 Uiso 1 1 calc R U . . .
C41 C 1.0350(5) 0.2626(5) 0.5109(4) 0.0371(16) Uani 1 1 d . . . . .
H41 H 1.080211 0.236529 0.545203 0.045 Uiso 1 1 calc R U . . .
C42 C 0.7304(5) 0.1514(4) 0.3746(4) 0.0285(13) Uani 1 1 d . . . . .
H42 H 0.766729 0.115988 0.404087 0.034 Uiso 1 1 calc R U . . .
C43 C 0.9445(15) -0.0458(11) 0.3050(13) 0.073(7) Uani 0.5 1 d . . P . .
C44 C 0.6328(5) 0.1263(4) 0.3302(4) 0.0340(15) Uani 1 1 d . . . . .
H44 H 0.601703 0.073715 0.329164 0.041 Uiso 1 1 calc R U . . .
C45 C 0.0954(12) 0.4029(11) 0.2499(15) 0.087(9) Uani 0.5 1 d . . P A -1
H45A H 0.071223 0.455212 0.241189 0.130 Uiso 0.5 1 calc R U P A -1
H45B H 0.067412 0.380163 0.283063 0.130 Uiso 0.5 1 calc R U P A -1
H45C H 0.076829 0.362951 0.200478 0.130 Uiso 0.5 1 calc R U P A -1
C46 C 0.8923(14) -0.0945(12) 0.2445(14) 0.072(6) Uani 0.5 1 d . . P . .
H46 H 0.828256 -0.118741 0.234748 0.087 Uiso 0.5 1 calc R U P . .
C47 C 1.0336(16) -0.0060(14) 0.3317(14) 0.077(6) Uani 0.5 1 d . . P . .
H47 H 1.061884 0.031748 0.380310 0.093 Uiso 0.5 1 calc R U P . .
C48 C 1.0876(16) -0.0272(14) 0.2757(13) 0.078(7) Uani 0.5 1 d . . P . .
H48 H 1.153774 -0.005714 0.290093 0.093 Uiso 0.5 1 calc R U P . .
C49 C 0.8962(15) -0.0228(13) 0.3622(12) 0.064(5) Uani 0.5 1 d . . P . .
C50 C 0.6410(5) 0.5722(4) -0.0031(4) 0.0396(17) Uani 1 1 d . . . . .
H50 H 0.603225 0.615933 -0.011631 0.048 Uiso 1 1 calc R U . . .
C51 C 1.0343(13) -0.0805(9) 0.2012(15) 0.068(6) Uani 0.5 1 d . . P . .
C52 C 0.9490(15) -0.1130(12) 0.1809(13) 0.076(7) Uani 0.5 1 d . . P . .
H52 H 0.916234 -0.147403 0.131016 0.091 Uiso 0.5 1 calc R U P . .
C57 C 0.9949(5) 0.3775(4) 0.4519(4) 0.0301(14) Uani 1 1 d . . . . .
H57 H 1.013442 0.430993 0.445457 0.036 Uiso 1 1 calc R U . . .
C60 C 1.0623(5) 0.3411(5) 0.5030(4) 0.0366(16) Uani 1 1 d . . . . .
H60 H 1.125906 0.369493 0.531850 0.044 Uiso 1 1 calc R U . . .
C61 C 0.7465(5) 0.4456(4) 0.0227(4) 0.0320(14) Uani 1 1 d . . . . .
H61 H 0.782860 0.401046 0.031272 0.038 Uiso 1 1 calc R U . . .
C63 C 0.5815(5) 0.1787(4) 0.2876(4) 0.0330(15) Uani 1 1 d . . . . .
H63 H 0.514484 0.163076 0.257655 0.040 Uiso 1 1 calc R U . . .
C64 C 0.5903(5) 0.5503(4) 0.1071(4) 0.0298(14) Uani 1 1 d . . . . .
C68 C 0.6919(6) 0.5484(5) -0.0487(4) 0.0426(18) Uani 1 1 d . . . . .
H68 H 0.690859 0.576277 -0.088407 0.051 Uiso 1 1 calc R U . . .
C70 C 0.5509(5) 0.5120(4) 0.2059(4) 0.0353(15) Uani 1 1 d . . . . .
H70 H 0.558384 0.477219 0.241618 0.042 Uiso 1 1 calc R U . . .
C73 C 0.4880(5) 0.5688(5) 0.2029(4) 0.0441(18) Uani 1 1 d . . . . .
H73 H 0.451939 0.573347 0.235579 0.053 Uiso 1 1 calc R U . . .
C79 C 0.7452(5) 0.4831(5) -0.0369(4) 0.0390(17) Uani 1 1 d . . . . .
H79 H 0.779892 0.464686 -0.068923 0.047 Uiso 1 1 calc R U . . .
C85 C 0.5289(5) 0.6106(4) 0.1027(4) 0.0389(16) Uani 1 1 d . . . . .
H85 H 0.522290 0.645068 0.066783 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O7 1.799(2) . ?
Mn1 O5 1.985(2) . ?
Mn1 N17 2.068(5) . ?
Mn1 N11 2.071(6) . ?
Mn1 O23 2.177(5) . ?
Mn1 Cl2 2.516(2) . ?
Mn1 Mn4 3.1598(16) . ?
Mn2 O6 1.789(3) . ?
Mn2 O11 2.002(2) . ?
Mn2 N7 2.084(5) . ?
Mn2 N8 2.096(5) . ?
Mn2 O8 2.134(3) . ?
Mn2 Cl3 2.464(3) . ?
Mn2 Mn3 3.1557(15) . ?
Mn3 O6 1.800(3) . ?
Mn3 O2 2.004(5) . ?
Mn3 N9 2.062(5) . ?
Mn3 N6 2.084(6) . ?
Mn3 O1 2.179(5) . ?
Mn3 Cl1 2.496(2) . ?
Mn4 O7 1.784(2) . ?
Mn4 O15 1.996(2) . ?
Mn4 N18 2.083(5) . ?
Mn4 N22 2.089(5) . ?
Mn4 O10 2.167(2) . ?
Mn4 O4 2.388(2) . ?
O1 C3 1.254(7) . ?
O2 C1B 1.260(7) . ?
O3 C37 1.214(18) . ?
O5 C16 1.274(6) . ?
O8 C1B 1.261(6) . ?
O10 C16 1.251(7) . ?
O11 C3 1.277(6) . ?
O14 C49 1.21(2) . ?
O15 C17 1.285(7) . ?
O16 C49 1.34(2) . ?
O23 C17 1.229(7) . ?
O34 C37 1.247(19) . ?
N6 C14 1.333(8) . ?
N6 C1V 1.347(8) . ?
N7 C18 1.343(8) . ?
N7 C10 1.347(8) . ?
N8 C1S 1.334(9) . ?
N8 C6 1.355(8) . ?
N9 C1N 1.347(8) . ?
N9 C5 1.350(8) . ?
N11 C35 1.346(8) . ?
N11 C40 1.347(8) . ?
N17 C57 1.336(8) . ?
N17 C24 1.349(8) . ?
N18 C61 1.344(9) . ?
N18 C30 1.348(8) . ?
N22 C70 1.347(9) . ?
N22 C64 1.350(8) . ?
C1 C15 1.388(9) . ?
C1 C1K 1.406(9) . ?
C1 C16 1.497(9) . ?
C1A C1E 1.383(10) . ?
C1A C12 1.402(9) . ?
C1B C12 1.481(9) . ?
C1C C19 1.390(10) . ?
C1C C1D 1.391(9) . ?
C1C C3 1.497(9) . ?
C1D C23 1.395(10) . ?
C1E C1F 1.407(10) . ?
C1F C1T 1.396(10) . ?
C1F C1I 1.488(11) . ?
C1G C1S 1.373(9) . ?
C1G C1M 1.374(11) . ?
C1H C1J 1.384(11) . ?
C1H C1K 1.399(10) . ?
C1J C2 1.385(11) . ?
C1J C25 1.511(10) . ?
C1L C85 1.379(12) . ?
C1L C73 1.384(12) . ?
C1M C20 1.386(11) . ?
C1N C1X 1.378(9) . ?
C1O C21 1.389(10) . ?
C1O C1R 1.405(10) . ?
C1P C1W 1.370(11) . ?
C1P C18 1.387(10) . ?
C1Q C1Y 1.382(11) . ?
C1Q C23 1.398(12) . ?
C1Q C27 1.533(11) . ?
C1R C1U 1.404(9) . ?
C1R C17 1.495(9) . ?
C1T C13 1.373(10) . ?
C1U C1Z 1.377(11) . ?
C1V C9 1.403(9) . ?
C1V C5 1.480(9) . ?
C1W C4 1.375(11) . ?
C1X C26 1.376(12) . ?
C1Y C19 1.382(11) . ?
C1Z C22 1.419(12) . ?
C2 C15 1.384(9) . ?
C4 C10 1.398(9) . ?
C5 C11 1.391(9) . ?
C6 C20 1.391(9) . ?
C6 C10 1.474(9) . ?
C7 C9 1.381(10) . ?
C7 C8 1.383(10) . ?
C8 C14 1.396(10) . ?
C11 C26 1.354(12) . ?
C12 C13 1.393(9) . ?
C21 C22 1.402(12) . ?
C22 C29 1.472(11) . ?
C24 C28 1.405(9) . ?
C24 C35 1.475(9) . ?
C28 C41 1.373(10) . ?
C30 C50 1.402(9) . ?
C30 C64 1.462(10) . ?
C31 C36 1.38(2) . ?
C31 C32 1.42(2) . ?
C32 C38 1.34(2) . ?
C33 C39 1.37(2) . ?
C33 C38 1.40(2) . ?
C34 C51 1.26(3) . ?
C35 C42 1.391(9) . ?
C36 C39 1.37(2) . ?
C36 C37 1.512(19) . ?
C38 C45 1.51(2) . ?
C40 C63 1.386(9) . ?
C41 C60 1.383(10) . ?
C42 C44 1.391(10) . ?
C43 C46 1.24(3) . ?
C43 C47 1.32(3) . ?
C43 C49 1.51(3) . ?
C44 C63 1.381(10) . ?
C46 C52 1.70(3) . ?
C47 C48 1.55(3) . ?
C48 C51 1.44(3) . ?
C50 C68 1.363(11) . ?
C51 C52 1.24(3) . ?
C57 C60 1.391(9) . ?
C61 C79 1.383(9) . ?
C64 C85 1.394(9) . ?
C68 C79 1.390(11) . ?
C70 C73 1.368(10) . ?

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
O7 Mn1 O5 97.84(10) . . ?
O7 Mn1 N17 168.24(17) . . ?
O5 Mn1 N17 92.72(17) . . ?
O7 Mn1 N11 90.91(16) . . ?
O5 Mn1 N11 169.16(18) . . ?
N17 Mn1 N11 78.0(2) . . ?
O7 Mn1 O23 94.08(14) . . ?
O5 Mn1 O23 89.63(16) . . ?
N17 Mn1 O23 80.8(2) . . ?
N11 Mn1 O23 83.4(2) . . ?
O7 Mn1 Cl2 98.68(9) . . ?
O5 Mn1 Cl2 92.78(10) . . ?
N17 Mn1 Cl2 85.89(16) . . ?
N11 Mn1 Cl2 92.20(16) . . ?
O23 Mn1 Cl2 166.56(13) . . ?
O7 Mn1 Mn4 28.00(7) . . ?
O5 Mn1 Mn4 78.14(8) . . ?
N17 Mn1 Mn4 153.43(15) . . ?
N11 Mn1 Mn4 107.68(15) . . ?
O23 Mn1 Mn4 74.32(12) . . ?
Cl2 Mn1 Mn4 119.10(6) . . ?
O6 Mn2 O11 100.65(10) . . ?
O6 Mn2 N7 166.74(16) . . ?
O11 Mn2 N7 91.18(17) . . ?
O6 Mn2 N8 90.51(17) . . ?
O11 Mn2 N8 168.80(17) . . ?
N7 Mn2 N8 77.6(2) . . ?
O6 Mn2 O8 92.35(11) . . ?
O11 Mn2 O8 89.69(11) . . ?
N7 Mn2 O8 81.66(16) . . ?
N8 Mn2 O8 88.97(15) . . ?
O6 Mn2 Cl3 97.17(12) . . ?
O11 Mn2 Cl3 90.53(11) . . ?
N7 Mn2 Cl3 88.61(16) . . ?
N8 Mn2 Cl3 88.93(16) . . ?
O8 Mn2 Cl3 170.27(10) . . ?
O6 Mn2 Mn3 28.56(9) . . ?
O11 Mn2 Mn3 77.80(9) . . ?
N7 Mn2 Mn3 154.44(15) . . ?
N8 Mn2 Mn3 112.55(15) . . ?
O8 Mn2 Mn3 75.37(7) . . ?
Cl3 Mn2 Mn3 114.17(7) . . ?
O6 Mn3 O2 99.15(15) . . ?
O6 Mn3 N9 167.36(18) . . ?
O2 Mn3 N9 92.2(2) . . ?
O6 Mn3 N6 90.59(17) . . ?
O2 Mn3 N6 168.6(2) . . ?
N9 Mn3 N6 77.6(2) . . ?
O6 Mn3 O1 93.60(14) . . ?
O2 Mn3 O1 87.57(19) . . ?
N9 Mn3 O1 81.28(19) . . ?
N6 Mn3 O1 85.87(19) . . ?
O6 Mn3 Cl1 97.93(9) . . ?
O2 Mn3 Cl1 91.36(15) . . ?
N9 Mn3 Cl1 87.26(16) . . ?
N6 Mn3 Cl1 93.19(16) . . ?
O1 Mn3 Cl1 168.44(12) . . ?
O6 Mn3 Mn2 28.37(8) . . ?
O2 Mn3 Mn2 76.86(12) . . ?
N9 Mn3 Mn2 154.54(16) . . ?
N6 Mn3 Mn2 110.37(15) . . ?
O1 Mn3 Mn2 75.41(12) . . ?
Cl1 Mn3 Mn2 115.54(6) . . ?
O7 Mn4 O15 102.43(9) . . ?
O7 Mn4 N18 166.66(17) . . ?
O15 Mn4 N18 90.42(17) . . ?
O7 Mn4 N22 89.84(16) . . ?
O15 Mn4 N22 167.61(16) . . ?
N18 Mn4 N22 77.4(2) . . ?
O7 Mn4 O10 91.24(10) . . ?
O15 Mn4 O10 89.99(9) . . ?
N18 Mn4 O10 85.15(16) . . ?
N22 Mn4 O10 91.47(16) . . ?
O7 Mn4 O4 96.30(8) . . ?
O15 Mn4 O4 88.28(8) . . ?
N18 Mn4 O4 87.52(16) . . ?
N22 Mn4 O4 88.67(16) . . ?
O10 Mn4 O4 172.46(11) . . ?
O7 Mn4 Mn1 28.26(7) . . ?
O15 Mn4 Mn1 79.19(7) . . ?
N18 Mn4 Mn1 157.77(15) . . ?
N22 Mn4 Mn1 113.07(15) . . ?
O10 Mn4 Mn1 75.35(7) . . ?
O4 Mn4 Mn1 111.49(6) . . ?
C3 O1 Mn3 125.7(4) . . ?
C1B O2 Mn3 130.7(4) . . ?
C16 O5 Mn1 131.2(3) . . ?
Mn2 O6 Mn3 123.08(15) . . ?
Mn4 O7 Mn1 123.74(12) . . ?
C1B O8 Mn2 125.5(3) . . ?
C16 O10 Mn4 126.5(3) . . ?
C3 O11 Mn2 131.0(3) . . ?
C17 O15 Mn4 129.2(3) . . ?
C17 O23 Mn1 128.1(4) . . ?
C14 N6 C1V 120.6(6) . . ?
C14 N6 Mn3 123.2(4) . . ?
C1V N6 Mn3 116.1(4) . . ?
C18 N7 C10 119.5(6) . . ?
C18 N7 Mn2 124.7(4) . . ?
C10 N7 Mn2 115.5(4) . . ?
C1S N8 C6 120.0(6) . . ?
C1S N8 Mn2 124.3(5) . . ?
C6 N8 Mn2 115.6(4) . . ?
C1N N9 C5 119.5(5) . . ?
C1N N9 Mn3 123.5(5) . . ?
C5 N9 Mn3 116.9(4) . . ?
C35 N11 C40 120.6(6) . . ?
C35 N11 Mn1 116.1(4) . . ?
C40 N11 Mn1 123.2(4) . . ?
C57 N17 C24 120.1(5) . . ?
C57 N17 Mn1 124.1(4) . . ?
C24 N17 Mn1 115.6(4) . . ?
C61 N18 C30 119.5(6) . . ?
C61 N18 Mn4 124.5(4) . . ?
C30 N18 Mn4 115.8(4) . . ?
C70 N22 C64 119.6(6) . . ?
C70 N22 Mn4 124.8(5) . . ?
C64 N22 Mn4 115.6(4) . . ?
C15 C1 C1K 119.2(6) . . ?
C15 C1 C16 121.8(6) . . ?
C1K C1 C16 119.0(6) . . ?
C1E C1A C12 121.3(6) . . ?
O2 C1B O8 125.1(5) . . ?
O2 C1B C12 117.8(5) . . ?
O8 C1B C12 117.0(5) . . ?
C19 C1C C1D 118.7(6) . . ?
C19 C1C C3 121.7(6) . . ?
C1D C1C C3 119.6(6) . . ?
C1C C1D C23 119.8(7) . . ?
C1A C1E C1F 120.7(7) . . ?
C1T C1F C1E 117.6(7) . . ?
C1T C1F C1I 121.0(7) . . ?
C1E C1F C1I 121.5(7) . . ?
C1S C1G C1M 119.0(7) . . ?
C1J C1H C1K 121.5(7) . . ?
C1H C1J C2 118.4(7) . . ?
C1H C1J C25 120.3(7) . . ?
C2 C1J C25 121.2(7) . . ?
C1H C1K C1 119.1(7) . . ?
C85 C1L C73 119.9(7) . . ?
C1G C1M C20 120.4(6) . . ?
N9 C1N C1X 120.9(7) . . ?
C21 C1O C1R 121.8(7) . . ?
C1W C1P C18 119.2(7) . . ?
C1Y C1Q C23 118.3(7) . . ?
C1Y C1Q C27 121.3(8) . . ?
C23 C1Q C27 120.4(8) . . ?
C1U C1R C1O 118.0(7) . . ?
C1U C1R C17 122.5(6) . . ?
C1O C1R C17 119.4(6) . . ?
N8 C1S C1G 121.6(7) . . ?
C13 C1T C1F 121.4(7) . . ?
C1Z C1U C1R 120.2(7) . . ?
N6 C1V C9 120.5(6) . . ?
N6 C1V C5 114.7(6) . . ?
C9 C1V C5 124.8(6) . . ?
C1P C1W C4 119.7(7) . . ?
C26 C1X C1N 119.5(7) . . ?
C19 C1Y C1Q 120.8(7) . . ?
C1U C1Z C22 122.2(7) . . ?
C15 C2 C1J 121.3(7) . . ?
O1 C3 O11 125.2(5) . . ?
O1 C3 C1C 117.6(5) . . ?
O11 C3 C1C 117.2(5) . . ?
C1W C4 C10 119.0(7) . . ?
N9 C5 C11 120.8(6) . . ?
N9 C5 C1V 114.3(5) . . ?
C11 C5 C1V 124.9(6) . . ?
N8 C6 C20 121.2(6) . . ?
N8 C6 C10 114.5(5) . . ?
C20 C6 C10 124.4(6) . . ?
C9 C7 C8 120.3(7) . . ?
C7 C8 C14 118.2(7) . . ?
C7 C9 C1V 118.6(6) . . ?
N7 C10 C4 121.0(6) . . ?
N7 C10 C6 115.7(5) . . ?
C4 C10 C6 123.2(6) . . ?
C26 C11 C5 119.5(7) . . ?
C13 C12 C1A 117.4(6) . . ?
C13 C12 C1B 122.5(6) . . ?
C1A C12 C1B 120.1(6) . . ?
C1T C13 C12 121.6(6) . . ?
N6 C14 C8 121.7(6) . . ?
C2 C15 C1 120.4(6) . . ?
O10 C16 O5 125.7(5) . . ?
O10 C16 C1 117.8(5) . . ?
O5 C16 C1 116.5(5) . . ?
O23 C17 O15 125.9(6) . . ?
O23 C17 C1R 117.3(6) . . ?
O15 C17 C1R 116.7(5) . . ?
N7 C18 C1P 121.5(7) . . ?
C1Y C19 C1C 121.1(7) . . ?
C1M C20 C6 117.8(7) . . ?
C1O C21 C22 120.5(7) . . ?
C21 C22 C1Z 117.3(7) . . ?
C21 C22 C29 121.0(8) . . ?
C1Z C22 C29 121.8(8) . . ?
C1D C23 C1Q 121.1(7) . . ?
N17 C24 C28 120.9(6) . . ?
N17 C24 C35 115.1(5) . . ?
C28 C24 C35 123.9(6) . . ?
C11 C26 C1X 119.7(7) . . ?
C41 C28 C24 118.6(7) . . ?
N18 C30 C50 120.2(7) . . ?
N18 C30 C64 115.1(6) . . ?
C50 C30 C64 124.6(6) . . ?
C36 C31 C32 119.5(15) . . ?
C38 C32 C31 120.9(16) . . ?
C39 C33 C38 119.5(14) . . ?
N11 C35 C42 120.3(6) . . ?
N11 C35 C24 114.5(5) . . ?
C42 C35 C24 125.1(6) . . ?
C39 C36 C31 118.6(14) . . ?
C39 C36 C37 120.1(15) . . ?
C31 C36 C37 121.2(13) . . ?
O3 C37 O34 124.8(14) . . ?
O3 C37 C36 115.6(13) . . ?
O34 C37 C36 119.6(14) . . ?
C32 C38 C33 119.5(14) . . ?
C32 C38 C45 120.7(19) . . ?
C33 C38 C45 119.9(17) . . ?
C33 C39 C36 122.0(16) . . ?
N11 C40 C63 121.2(6) . . ?
C28 C41 C60 120.1(6) . . ?
C35 C42 C44 119.5(6) . . ?
C46 C43 C47 135(3) . . ?
C46 C43 C49 114(2) . . ?
C47 C43 C49 111(2) . . ?
C63 C44 C42 119.3(6) . . ?
C43 C46 C52 112(2) . . ?
C43 C47 C48 113(2) . . ?
C51 C48 C47 117.9(18) . . ?
O14 C49 O16 115.8(17) . . ?
O14 C49 C43 129.1(17) . . ?
O16 C49 C43 114.4(15) . . ?
C68 C50 C30 120.0(7) . . ?
C52 C51 C34 120(3) . . ?
C52 C51 C48 123(3) . . ?
C34 C51 C48 117(2) . . ?
C51 C52 C46 118(2) . . ?
N17 C57 C60 121.5(6) . . ?
C41 C60 C57 118.8(7) . . ?
N18 C61 C79 122.5(7) . . ?
C44 C63 C40 119.1(7) . . ?
N22 C64 C85 120.5(7) . . ?
N22 C64 C30 115.2(6) . . ?
C85 C64 C30 124.2(6) . . ?
C50 C68 C79 119.6(6) . . ?
N22 C70 C73 122.3(7) . . ?
C70 C73 C1L 118.5(8) . . ?
C61 C79 C68 118.1(7) . . ?
C1L C85 C64 119.1(7) . . ?

_refine_diff_density_max         1.409
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_Compound10
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxt9
_database_code_depnum_ccdc_archive 'CCDC 1835442'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         'C36 H30 Mn2 N6 O11, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H36 Mn2 N8 O11'
_chemical_formula_weight         914.65

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

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

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

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

_cell_length_a                   13.3895(12)
_cell_length_b                   13.4068(11)
_cell_length_c                   14.0228(11)
_cell_angle_alpha                102.762(4)
_cell_angle_beta                 98.430(4)
_cell_angle_gamma                118.206(4)
_cell_volume                     2069.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8102
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      26.11

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16517
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.768
_diffrn_reflns_theta_max         25.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             7373
_reflns_number_gt                5122
_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 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0621P)²] 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         7373
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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 0.15284(4) 0.05382(4) 0.29172(4) 0.01350(15) Uani 1 1 d . . . . .
Mn2 Mn 0.41065(4) 0.19511(4) 0.27097(4) 0.01342(15) Uani 1 1 d . . . . .
N5 N 0.0288(3) 0.1887(3) 0.3892(2) 0.0209(7) Uani 1 1 d . . . . .
N3 N 0.4913(2) 0.3755(2) 0.3446(2) 0.0140(6) Uani 1 1 d . . . . .
O3 O 0.3617(2) 0.03172(19) 0.19188(17) 0.0178(6) Uani 1 1 d . . . . .
C9 C 0.3548(3) 0.1111(3) 0.4569(3) 0.0153(8) Uani 1 1 d . . . . .
N4 N 0.5872(2) 0.2462(2) 0.3088(2) 0.0148(6) Uani 1 1 d . . . . .
O5 O 0.4309(2) 0.1625(2) 0.41498(17) 0.0201(6) Uani 1 1 d . . . . .
O6 O 0.1202(2) 0.1800(2) 0.39998(18) 0.0244(6) Uani 1 1 d . . . . .
O4 O 0.2431(2) 0.0566(2) 0.41556(17) 0.0176(5) Uani 1 1 d . . . . .
O1 O 0.26759(19) 0.17404(19) 0.26463(17) 0.0158(5) Uani 1 1 d . . . . .
O2 O 0.1755(2) -0.0790(2) 0.19417(18) 0.0190(6) Uani 1 1 d . . . . .
O10 O 0.4492(2) 0.3179(2) 0.0107(2) 0.0350(7) Uani 1 1 d . . . . .
O7 O 0.0410(2) 0.2873(2) 0.43189(19) 0.0268(6) Uani 1 1 d . . . . .
O11 O 0.5714(2) 0.4018(2) 0.16342(19) 0.0267(6) Uani 1 1 d . . . . .
O9 O 0.4152(2) 0.2227(2) 0.11918(18) 0.0240(6) Uani 1 1 d . . . . .
N2 N 0.0042(2) -0.0988(2) 0.2909(2) 0.0161(7) Uani 1 1 d . . . . .
O8 O -0.0687(2) 0.1017(2) 0.3387(2) 0.0454(9) Uani 1 1 d . . . . .
C32 C 0.6627(3) 0.3603(3) 0.3721(3) 0.0159(8) Uani 1 1 d . . . . .
C36 C 0.6273(3) 0.1718(3) 0.2907(3) 0.0210(8) Uani 1 1 d . . . . .
H36 H 0.573833 0.091553 0.246301 0.025 Uiso 1 1 calc R U . . .
N6 N 0.4802(3) 0.3165(3) 0.0977(2) 0.0206(7) Uani 1 1 d . . . . .
N1 N 0.0258(2) 0.0326(2) 0.1746(2) 0.0138(6) Uani 1 1 d . . . . .
C27 C 0.4358(3) 0.4366(3) 0.3494(2) 0.0170(8) Uani 1 1 d . . . . .
H27 H 0.352513 0.394406 0.319171 0.020 Uiso 1 1 calc R U . . .
C30 C 0.6735(3) 0.5556(3) 0.4404(3) 0.0175(8) Uani 1 1 d . . . . .
H30 H 0.755690 0.595407 0.474617 0.021 Uiso 1 1 calc R U . . .
C1 C 0.2625(3) -0.0666(3) 0.1643(3) 0.0152(8) Uani 1 1 d . . . . .
C29 C 0.6166(3) 0.6190(3) 0.4433(3) 0.0200(8) Uani 1 1 d . . . . .
H29 H 0.660158 0.703354 0.476836 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6104(3) 0.4349(3) 0.3878(3) 0.0139(8) Uani 1 1 d . . . . .
C22 C -0.0923(3) -0.1440(3) 0.2122(3) 0.0146(8) Uani 1 1 d . . . . .
C23 C -0.1921(3) -0.2545(3) 0.1931(3) 0.0204(8) Uani 1 1 d . . . . .
H23 H -0.259514 -0.285398 0.136833 0.024 Uiso 1 1 calc R U . . .
C17 C 0.0436(3) 0.1126(3) 0.1264(3) 0.0191(8) Uani 1 1 d . . . . .
H17 H 0.120430 0.181914 0.144054 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3943(3) 0.1169(3) 0.5646(3) 0.0152(8) Uani 1 1 d . . . . .
C33 C 0.7797(3) 0.4010(3) 0.4183(3) 0.0222(9) Uani 1 1 d . . . . .
H33 H 0.831506 0.481243 0.463163 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2514(3) -0.1728(3) 0.0896(3) 0.0154(8) Uani 1 1 d . . . . .
C34 C 0.8199(3) 0.3239(3) 0.3986(3) 0.0275(9) Uani 1 1 d . . . . .
H34 H 0.900265 0.350719 0.429279 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4963(3) 0.5589(3) 0.3971(3) 0.0204(8) Uani 1 1 d . . . . .
H28 H 0.455925 0.601172 0.398188 0.024 Uiso 1 1 calc R U . . .
C26 C 0.0036(3) -0.1619(3) 0.3528(3) 0.0221(9) Uani 1 1 d . . . . .
H26 H 0.072023 -0.129763 0.408371 0.026 Uiso 1 1 calc R U . . .
C24 C -0.1925(3) -0.3197(3) 0.2568(3) 0.0240(9) Uani 1 1 d . . . . .
H24 H -0.259993 -0.396325 0.244763 0.029 Uiso 1 1 calc R U . . .
C20 C -0.1764(3) -0.0886(3) 0.0744(3) 0.0193(8) Uani 1 1 d . . . . .
H20 H -0.252244 -0.159276 0.056580 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3141(3) 0.0967(3) 0.6212(3) 0.0186(8) Uani 1 1 d . . . . .
H11 H 0.235320 0.073806 0.589375 0.022 Uiso 1 1 calc R U . . .
C35 C 0.7428(3) 0.2064(3) 0.3337(3) 0.0257(9) Uani 1 1 d . . . . .
H35 H 0.769042 0.151628 0.319369 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1572(3) -0.0054(3) 0.0256(3) 0.0221(9) Uani 1 1 d . . . . .
H19 H -0.220412 -0.018563 -0.026499 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0469(3) 0.0966(3) 0.0517(3) 0.0201(8) Uani 1 1 d . . . . .
H18 H -0.033606 0.154795 0.018892 0.024 Uiso 1 1 calc R U . . .
C21 C -0.0829(3) -0.0666(3) 0.1497(2) 0.0148(8) Uani 1 1 d . . . . .
C13 C 0.4614(4) 0.1419(3) 0.7691(3) 0.0273(10) Uani 1 1 d . . . . .
H13 H 0.485536 0.152356 0.839590 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3166(4) -0.2457(4) -0.0459(3) 0.0346(11) Uani 1 1 d . . . . .
H4 H 0.363543 -0.231199 -0.091721 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5400(3) 0.1592(3) 0.7130(3) 0.0262(9) Uani 1 1 d . . . . .
H14 H 0.617808 0.179903 0.745645 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1741(3) -0.2898(3) 0.0864(3) 0.0236(9) Uani 1 1 d . . . . .
C3 C 0.3219(3) -0.1518(3) 0.0233(3) 0.0253(9) Uani 1 1 d . . . . .
H3 H 0.373844 -0.071828 0.026067 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3474(3) 0.1095(3) 0.7235(3) 0.0241(9) Uani 1 1 d . . . . .
H12 H 0.292041 0.096010 0.761715 0.029 Uiso 1 1 calc R U . . .
C25 C -0.0939(3) -0.2722(3) 0.3378(3) 0.0258(9) Uani 1 1 d . . . . .
H25 H -0.093009 -0.315120 0.383198 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5107(3) 0.1476(3) 0.6100(3) 0.0182(8) Uani 1 1 d . . . . .
C16 C 0.6041(3) 0.1683(3) 0.5551(3) 0.0272(9) Uani 1 1 d . . . . .
H16A H 0.635934 0.247193 0.546543 0.041 Uiso 1 1 calc R U . . .
H16B H 0.568693 0.105829 0.487782 0.041 Uiso 1 1 calc R U . . .
H16C H 0.668270 0.165116 0.595271 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2422(4) -0.3618(4) -0.0483(3) 0.0404(12) Uani 1 1 d . . . . .
H5 H 0.238565 -0.427245 -0.095386 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1731(4) -0.3829(4) 0.0177(3) 0.0360(11) Uani 1 1 d . . . . .
H6 H 0.123703 -0.462913 0.016033 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0966(4) -0.3214(4) 0.1538(3) 0.0417(12) Uani 1 1 d . . . . .
H8A H 0.030960 -0.309638 0.132796 0.063 Uiso 1 1 calc R U . . .
H8B H 0.142662 -0.269908 0.224739 0.063 Uiso 1 1 calc R U . . .
H8C H 0.064983 -0.405610 0.148469 0.063 Uiso 1 1 calc R U . . .
C2S C 0.0025(4) 0.3712(4) 0.2209(3) 0.0441(12) Uani 1 1 d . . . . .
H2S1 H -0.005401 0.354511 0.147655 0.066 Uiso 1 1 calc R U . . .
H2S2 H -0.040680 0.410589 0.240324 0.066 Uiso 1 1 calc R U . . .
H2S3 H -0.030242 0.295636 0.235707 0.066 Uiso 1 1 calc R U . . .
N1S N 0.2250(4) 0.5110(4) 0.3249(4) 0.0695(14) Uani 1 1 d . . . . .
C1S C 0.1268(5) 0.4492(5) 0.2787(4) 0.0463(12) Uani 1 1 d . . . . .
N2S N 0.1758(4) 0.3535(4) 0.0500(3) 0.0534(12) Uani 1 1 d . . . . .
C4S C 0.2706(5) 0.4314(4) 0.0825(3) 0.0366(11) Uani 1 1 d . . . . .
C5S C 0.3917(4) 0.5322(4) 0.1220(3) 0.0428(12) Uani 1 1 d . . . . .
H5S1 H 0.415274 0.564718 0.067518 0.064 Uiso 1 1 calc R U . . .
H5S2 H 0.444080 0.505460 0.146539 0.064 Uiso 1 1 calc R U . . .
H5S3 H 0.397730 0.594608 0.178563 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.790(2) . ?
Mn1 O4 1.947(2) . ?
Mn1 N1 2.046(3) . ?
Mn1 N2 2.069(3) . ?
Mn1 O2 2.165(2) . ?
Mn1 O6 2.262(2) . ?
Mn1 Mn2 3.1537(8) . ?
Mn2 O1 1.785(2) . ?
Mn2 O3 1.953(2) . ?
Mn2 N3 2.045(3) . ?
Mn2 N4 2.068(3) . ?
Mn2 O5 2.164(2) . ?
Mn2 O9 2.244(2) . ?
N5 O8 1.222(4) . ?
N5 O7 1.245(4) . ?
N5 O6 1.274(4) . ?
N3 C27 1.340(4) . ?
N3 C31 1.358(4) . ?
O3 C1 1.273(4) . ?
C9 O5 1.245(4) . ?
C9 O4 1.278(4) . ?
C9 C10 1.497(5) . ?
N4 C36 1.335(4) . ?
N4 C32 1.351(4) . ?
O2 C1 1.246(4) . ?
O10 N6 1.237(4) . ?
O11 N6 1.239(3) . ?
O9 N6 1.280(3) . ?
N2 C26 1.337(4) . ?
N2 C22 1.342(4) . ?
C32 C33 1.382(5) . ?
C32 C31 1.467(5) . ?
C36 C35 1.377(5) . ?
C36 H36 0.9500 . ?
N1 C17 1.338(4) . ?
N1 C21 1.351(4) . ?
C27 C28 1.376(5) . ?
C27 H27 0.9500 . ?
C30 C31 1.369(5) . ?
C30 C29 1.382(5) . ?
C30 H30 0.9500 . ?
C1 C2 1.497(5) . ?
C29 C28 1.379(5) . ?
C29 H29 0.9500 . ?
C22 C23 1.378(4) . ?
C22 C21 1.473(5) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C10 C11 1.388(5) . ?
C10 C15 1.411(5) . ?
C33 C34 1.370(5) . ?
C33 H33 0.9500 . ?
C2 C7 1.398(5) . ?
C2 C3 1.399(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C26 C25 1.376(5) . ?
C26 H26 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C20 C19 1.377(5) . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C35 H35 0.9500 . ?
C19 C18 1.377(5) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C13 C14 1.369(5) . ?
C13 C12 1.375(5) . ?
C13 H13 0.9500 . ?
C4 C3 1.375(5) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C7 C6 1.391(5) . ?
C7 C8 1.483(5) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C15 C16 1.512(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2S C1S 1.451(6) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N1S C1S 1.148(6) . ?
N2S C4S 1.130(6) . ?
C4S C5S 1.448(6) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 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
O1 Mn1 O4 100.41(10) . . ?
O1 Mn1 N1 91.71(11) . . ?
O4 Mn1 N1 166.78(10) . . ?
O1 Mn1 N2 168.21(11) . . ?
O4 Mn1 N2 90.06(10) . . ?
N1 Mn1 N2 78.43(11) . . ?
O1 Mn1 O2 92.36(10) . . ?
O4 Mn1 O2 92.79(10) . . ?
N1 Mn1 O2 91.96(10) . . ?
N2 Mn1 O2 81.64(10) . . ?
O1 Mn1 O6 92.59(10) . . ?
O4 Mn1 O6 84.86(9) . . ?
N1 Mn1 O6 89.37(10) . . ?
N2 Mn1 O6 93.76(10) . . ?
O2 Mn1 O6 174.84(9) . . ?
O1 Mn1 Mn2 28.03(7) . . ?
O4 Mn1 Mn2 80.22(7) . . ?
N1 Mn1 Mn2 112.96(8) . . ?
N2 Mn1 Mn2 153.28(8) . . ?
O2 Mn1 Mn2 74.12(6) . . ?
O6 Mn1 Mn2 109.91(7) . . ?
O1 Mn2 O3 98.76(10) . . ?
O1 Mn2 N3 91.49(10) . . ?
O3 Mn2 N3 168.67(10) . . ?
O1 Mn2 N4 167.67(11) . . ?
O3 Mn2 N4 91.68(10) . . ?
N3 Mn2 N4 78.74(11) . . ?
O1 Mn2 O5 93.65(10) . . ?
O3 Mn2 O5 92.81(10) . . ?
N3 Mn2 O5 91.34(10) . . ?
N4 Mn2 O5 79.22(10) . . ?
O1 Mn2 O9 95.90(10) . . ?
O3 Mn2 O9 82.75(9) . . ?
N3 Mn2 O9 91.45(10) . . ?
N4 Mn2 O9 91.89(10) . . ?
O5 Mn2 O9 169.98(9) . . ?
O1 Mn2 Mn1 28.12(7) . . ?
O3 Mn2 Mn1 79.99(7) . . ?
N3 Mn2 Mn1 111.31(8) . . ?
N4 Mn2 Mn1 151.32(8) . . ?
O5 Mn2 Mn1 73.89(6) . . ?
O9 Mn2 Mn1 113.90(7) . . ?
O8 N5 O7 120.9(3) . . ?
O8 N5 O6 120.5(3) . . ?
O7 N5 O6 118.6(3) . . ?
C27 N3 C31 119.6(3) . . ?
C27 N3 Mn2 124.7(2) . . ?
C31 N3 Mn2 115.7(2) . . ?
C1 O3 Mn2 131.3(2) . . ?
O5 C9 O4 124.3(3) . . ?
O5 C9 C10 119.0(3) . . ?
O4 C9 C10 116.6(3) . . ?
C36 N4 C32 118.9(3) . . ?
C36 N4 Mn2 125.2(2) . . ?
C32 N4 Mn2 114.8(2) . . ?
C9 O5 Mn2 130.1(2) . . ?
N5 O6 Mn1 128.3(2) . . ?
C9 O4 Mn1 130.9(2) . . ?
Mn2 O1 Mn1 123.85(13) . . ?
C1 O2 Mn1 129.8(2) . . ?
N6 O9 Mn2 130.4(2) . . ?
C26 N2 C22 119.3(3) . . ?
C26 N2 Mn1 124.8(2) . . ?
C22 N2 Mn1 115.2(2) . . ?
N4 C32 C33 121.5(3) . . ?
N4 C32 C31 114.9(3) . . ?
C33 C32 C31 123.6(3) . . ?
N4 C36 C35 122.8(3) . . ?
N4 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
O10 N6 O11 122.2(3) . . ?
O10 N6 O9 118.1(3) . . ?
O11 N6 O9 119.6(3) . . ?
C17 N1 C21 119.8(3) . . ?
C17 N1 Mn1 124.0(2) . . ?
C21 N1 Mn1 116.2(2) . . ?
N3 C27 C28 121.7(3) . . ?
N3 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
O2 C1 O3 124.5(3) . . ?
O2 C1 C2 118.9(3) . . ?
O3 C1 C2 116.6(3) . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N3 C31 C30 120.8(3) . . ?
N3 C31 C32 114.9(3) . . ?
C30 C31 C32 124.3(3) . . ?
N2 C22 C23 121.6(3) . . ?
N2 C22 C21 115.0(3) . . ?
C23 C22 C21 123.4(3) . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N1 C17 C18 121.4(3) . . ?
N1 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C11 C10 C15 120.2(3) . . ?
C11 C10 C9 117.8(3) . . ?
C15 C10 C9 121.9(3) . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C7 C2 C3 120.5(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 118.1(3) . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
N2 C26 C25 121.6(4) . . ?
N2 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C19 C20 C21 118.3(3) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C36 C35 C34 118.0(4) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N1 C21 C20 121.5(3) . . ?
N1 C21 C22 114.4(3) . . ?
C20 C21 C22 124.1(3) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C13 C14 C15 122.7(4) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C6 C7 C2 117.6(4) . . ?
C6 C7 C8 117.6(4) . . ?
C2 C7 C8 124.7(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C14 C15 C10 116.8(3) . . ?
C14 C15 C16 118.5(3) . . ?
C10 C15 C16 124.8(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C1S C2S 179.6(6) . . ?
N2S C4S C5S 178.6(5) . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?

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
C36 H36 O3 0.95 2.50 3.030(4) 115.6 .
C27 H27 O1 0.95 2.49 2.958(4) 110.7 .
C30 H30 O6 0.95 2.65 3.261(4) 123.0 2_666
C30 H30 O7 0.95 2.37 3.312(4) 173.8 2_666
C17 H17 O1 0.95 2.46 2.947(4) 111.7 .
C33 H33 O7 0.95 2.64 3.578(4) 171.4 2_666
C28 H28 N1S 0.95 2.66 3.326(6) 127.8 .
C26 H26 O4 0.95 2.43 2.965(4) 115.4 .
C20 H20 O10 0.95 2.33 3.271(4) 168.7 2
C35 H35 O8 0.95 2.55 3.418(5) 151.4 1_655
C18 H18 N2S 0.95 2.69 3.332(5) 125.8 .
C25 H25 O7 0.95 2.48 3.275(4) 141.3 2_556
C5S H5S1 O10 0.98 2.37 3.287(5) 155.4 2_665
C36 H36 O3 0.95 2.50 3.030(4) 115.6 .
C27 H27 O1 0.95 2.49 2.958(4) 110.7 .
C30 H30 O6 0.95 2.65 3.261(4) 123.0 2_666
C30 H30 O7 0.95 2.37 3.312(4) 173.8 2_666
C17 H17 O1 0.95 2.46 2.947(4) 111.7 .
C33 H33 O7 0.95 2.64 3.578(4) 171.4 2_666
C28 H28 N1S 0.95 2.66 3.326(6) 127.8 .
C26 H26 O4 0.95 2.43 2.965(4) 115.4 .
C20 H20 O10 0.95 2.33 3.271(4) 168.7 2
C35 H35 O8 0.95 2.55 3.418(5) 151.4 1_655
C18 H18 N2S 0.95 2.69 3.332(5) 125.8 .
C25 H25 O7 0.95 2.48 3.275(4) 141.3 2_556
C5S H5S1 O10 0.98 2.37 3.287(5) 155.4 2_665

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Compound6
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxs8
_database_code_depnum_ccdc_archive 'CCDC 1835441'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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 H20 F10 Mn2 N4 O7, 2(N O3), C2 H3 N'
_chemical_formula_sum            'C36 H23 F10 Mn2 N7 O13'
_chemical_formula_weight         1061.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.003(2)
_cell_length_b                   35.389(7)
_cell_length_c                   21.596(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.85(3)
_cell_angle_gamma                90
_cell_volume                     8309(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8725
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      25.32

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             4256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110155
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.114
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             14452
_reflns_number_gt                10693
_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 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0247P)²+90.2900P] 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         14452
_refine_ls_number_parameters     1221
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2223
_refine_ls_wR_factor_gt          0.2085
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.158
_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 0.36871(12) 0.11882(3) 0.34632(6) 0.0293(3) Uani 1 1 d . . . . .
Mn2 Mn 0.03536(12) 0.32032(3) 0.26566(6) 0.0312(3) Uani 1 1 d . . . . .
Mn3 Mn 0.44733(11) 0.16311(3) 0.23186(6) 0.0280(3) Uani 1 1 d . . . . .
Mn4 Mn 0.11012(13) 0.37030(4) 0.15635(6) 0.0351(3) Uani 1 1 d . . . . .
F1 F 0.5041(5) 0.35728(14) 0.2412(3) 0.0481(13) Uani 1 1 d . . . . .
F5 F 0.2972(5) 0.38104(14) 0.4138(2) 0.0446(12) Uani 1 1 d . . . . .
F7 F 0.1724(5) 0.11901(15) 0.0797(2) 0.0476(13) Uani 1 1 d . . . . .
F8 F -0.0145(5) 0.11500(14) 0.2628(2) 0.0423(12) Uani 1 1 d . . . . .
F17 F -0.0455(6) 0.10831(17) 0.0098(2) 0.0576(15) Uani 1 1 d . . . . .
F19 F -0.2501(5) 0.10121(17) 0.0646(3) 0.0596(16) Uani 1 1 d . . . . .
F20 F -0.2315(5) 0.10337(16) 0.1912(3) 0.0547(15) Uani 1 1 d . . . . .
F23 F -0.1175(5) 0.47170(14) 0.1902(2) 0.0502(14) Uani 1 1 d . . . . .
F27 F 0.5119(6) 0.39992(19) 0.4824(2) 0.0653(17) Uani 1 1 d . . . . .
F30 F 0.7238(6) 0.3963(2) 0.4315(3) 0.081(2) Uani 1 1 d . . . . .
F31 F -0.1561(6) 0.53274(14) 0.3783(3) 0.0661(18) Uani 1 1 d . . . . .
F34 F 0.7172(5) 0.37490(17) 0.3112(3) 0.0641(17) Uani 1 1 d . . . . .
F43 F -0.0054(6) 0.40947(15) 0.3837(2) 0.0605(17) Uani 1 1 d . . . . .
F44 F -0.1800(6) 0.53283(14) 0.2519(3) 0.0694(19) Uani 1 1 d . . . . .
F48 F -0.0715(7) 0.47034(17) 0.4432(3) 0.073(2) Uani 1 1 d . . . . .
F49 F 0.4023(6) 0.0262(2) 0.1734(4) 0.093(3) Uani 1 1 d . . . . .
F73 F 0.7621(7) -0.04772(17) 0.1891(4) 0.089(2) Uani 1 1 d . . . . .
F79 F 0.7578(6) 0.06168(19) 0.3109(3) 0.0684(18) Uani 1 1 d . . . . .
F81 F 0.8803(6) 0.0026(2) 0.2741(3) 0.085(2) Uani 1 1 d . . . . .
F95 F 0.5219(8) -0.0346(2) 0.1369(5) 0.117(3) Uani 1 1 d . . . . .
O1 O 0.3768(5) 0.22117(15) 0.2183(3) 0.0354(13) Uani 1 1 d D . . . .
H1W H 0.395(7) 0.236(2) 0.250(3) 0.053 Uiso 1 1 d D U . . .
H2W H 0.298(2) 0.220(3) 0.210(4) 0.053 Uiso 1 1 d D U . . .
O2 O 0.1936(5) 0.34268(15) 0.3063(3) 0.0342(13) Uani 1 1 d . . . . .
O3 O 0.4255(5) 0.15964(14) 0.3124(2) 0.0308(12) Uani 1 1 d . . . . .
O4 O 0.2287(5) 0.11010(14) 0.2670(3) 0.0317(12) Uani 1 1 d . . . . .
O9 O 0.2623(6) 0.37513(17) 0.2303(3) 0.0445(15) Uani 1 1 d . . . . .
O10 O 0.4727(6) 0.07926(15) 0.3146(3) 0.0360(13) Uani 1 1 d . . . . .
O11 O 0.1278(6) 0.26668(16) 0.2801(3) 0.0391(14) Uani 1 1 d D . . . .
H5W H 0.202(3) 0.271(3) 0.297(4) 0.059 Uiso 1 1 d D U . . .
H6W H 0.126(8) 0.253(2) 0.247(3) 0.059 Uiso 1 1 d D U . . .
O12 O 0.5081(6) 0.12013(17) 0.4301(3) 0.0397(14) Uani 1 1 d D . . . .
H3W H 0.537(8) 0.1417(11) 0.442(4) 0.060 Uiso 1 1 d D U . . .
H4W H 0.551(7) 0.1019(15) 0.448(4) 0.060 Uiso 1 1 d D U . . .
O13 O 0.0551(5) 0.32719(15) 0.1861(3) 0.0364(13) Uani 1 1 d . . . . .
O14 O 0.2839(5) 0.14673(14) 0.1913(2) 0.0304(12) Uani 1 1 d . . . . .
O15 O 0.0255(6) 0.40874(16) 0.2034(2) 0.0385(14) Uani 1 1 d . . . . .
O22 O -0.0323(6) 0.37247(18) 0.0777(3) 0.0420(15) Uani 1 1 d D . . . .
H7W H -0.075(7) 0.3933(13) 0.073(5) 0.063 Uiso 1 1 d D U . . .
H8W H -0.088(6) 0.3550(17) 0.073(5) 0.063 Uiso 1 1 d D U . . .
O25 O -0.0496(5) 0.37287(15) 0.2743(3) 0.0386(14) Uani 1 1 d . . . . .
O26 O 0.5060(6) 0.10556(16) 0.2238(3) 0.0424(15) Uani 1 1 d . . . . .
O29 O 0.3792(6) 0.27195(19) 0.3135(3) 0.0556(18) Uani 1 1 d . . . . .
O35 O 0.5201(6) 0.2867(2) 0.3922(3) 0.0528(17) Uani 1 1 d . . . . .
O37 O 0.6450(7) 0.1867(2) 0.4620(3) 0.0598(19) Uani 1 1 d . . . . .
O45 O -0.0193(6) 0.2042(2) 0.1086(3) 0.0583(19) Uani 1 1 d . . . . .
O51 O 0.6634(7) 0.06162(19) 0.4793(4) 0.066(2) Uani 1 1 d . . . . .
O57 O 0.7045(8) 0.1544(2) 0.5456(3) 0.068(2) Uani 1 1 d . . . . .
O61 O 0.7951(7) 0.1008(2) 0.4493(3) 0.065(2) Uani 1 1 d . . . . .
O76 O 0.3328(7) 0.2791(2) 0.4065(4) 0.0599(19) Uani 1 1 d . . . . .
O86 O 0.1722(7) 0.2183(2) 0.1179(5) 0.084(3) Uani 1 1 d . . . . .
O87 O 0.0888(7) 0.2094(2) 0.2011(3) 0.066(2) Uani 1 1 d . . . . .
O99 O 0.8512(7) 0.06370(19) 0.5281(4) 0.068(2) Uani 1 1 d . . . . .
O104 O 0.8313(8) 0.1941(3) 0.5166(4) 0.087(3) Uani 1 1 d . . . . .
N1 N -0.1703(11) 0.0181(3) 0.1004(6) 0.084(3) Uiso 1 1 d . . . . .
N4 N -0.4196(12) 0.4559(4) 0.2086(6) 0.105(4) Uiso 1 1 d . . . . .
N16 N -0.0187(6) 0.30880(17) 0.3509(3) 0.0296(15) Uani 1 1 d . . . . .
N21 N 0.6263(6) 0.17935(18) 0.2587(3) 0.0315(15) Uani 1 1 d . . . . .
N32 N 0.2780(7) 0.07771(18) 0.3900(3) 0.0332(16) Uani 1 1 d . . . . .
N33 N 0.0813(8) 0.2109(2) 0.1412(4) 0.0428(18) Uani 1 1 d . . . . .
N36 N -0.1376(6) 0.29710(18) 0.2379(3) 0.0339(16) Uani 1 1 d . . . . .
N39 N 0.2296(7) 0.3410(2) 0.1077(3) 0.0408(17) Uani 1 1 d . . . . .
N40 N 0.2458(6) 0.15101(18) 0.3871(3) 0.0293(15) Uani 1 1 d . . . . .
N41 N 0.5042(6) 0.17278(17) 0.1470(3) 0.0305(15) Uani 1 1 d . . . . .
N50 N 0.1958(8) 0.4133(2) 0.1152(3) 0.0441(19) Uani 1 1 d . . . . .
N58 N 0.7275(9) 0.1788(3) 0.5081(4) 0.058(2) Uani 1 1 d . . . . .
N66 N 0.4119(8) 0.2784(2) 0.3729(4) 0.0418(18) Uani 1 1 d . . . . .
N77 N 0.7686(8) 0.0756(2) 0.4855(4) 0.051(2) Uani 1 1 d . . . . .
C2 C -0.3233(10) 0.4011(3) 0.1516(5) 0.060(3) Uiso 1 1 d . . . . .
H2A H -0.255655 0.389834 0.180571 0.090 Uiso 1 1 calc R U . . .
H2B H -0.291865 0.410536 0.114423 0.090 Uiso 1 1 calc R U . . .
H2C H -0.386410 0.381854 0.138901 0.090 Uiso 1 1 calc R U . . .
C3 C -0.3765(11) 0.4321(3) 0.1824(6) 0.065(3) Uiso 1 1 d . . . . .
C5 C -0.2123(15) -0.0002(5) 0.0613(8) 0.095(4) Uiso 1 1 d . . . . .
C6 C -0.257(2) -0.0298(6) 0.0158(10) 0.161(9) Uiso 1 1 d . . . . .
H6A H -0.186408 -0.041889 0.000997 0.241 Uiso 1 1 calc R U . . .
H6B H -0.310404 -0.018471 -0.019771 0.241 Uiso 1 1 calc R U . . .
H6C H -0.302798 -0.048662 0.035861 0.241 Uiso 1 1 calc R U . . .
C18 C 0.2095(8) 0.1254(2) 0.2152(4) 0.0304(18) Uani 1 1 d . . . . .
C24 C 0.0883(7) 0.1183(2) 0.1753(4) 0.0299(17) Uani 1 1 d . . . . .
C28 C -0.0166(8) 0.1127(2) 0.2001(4) 0.0334(19) Uani 1 1 d . . . . .
C38 C 0.2736(8) 0.3614(2) 0.2837(4) 0.0322(18) Uani 1 1 d . . . . .
C42 C -0.1054(9) 0.4705(2) 0.2538(5) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.6232(8) 0.1836(2) 0.1493(4) 0.0344(19) Uani 1 1 d . . . . .
C47 C 0.5118(8) 0.0799(2) 0.2627(4) 0.037(2) Uani 1 1 d . . . . .
C52 C 0.3921(7) 0.3688(2) 0.3251(4) 0.0282(17) Uani 1 1 d . . . . .
C53 C 0.0744(8) 0.1163(2) 0.1094(4) 0.0347(19) Uani 1 1 d . . . . .
C54 C 0.0524(9) 0.3134(2) 0.4060(4) 0.039(2) Uani 1 1 d . . . . .
H54 H 0.131364 0.324518 0.407076 0.047 Uiso 1 1 calc R U . . .
C55 C 0.1631(8) 0.1312(2) 0.4152(4) 0.0329(18) Uani 1 1 d . . . . .
C56 C -0.1317(8) 0.2938(2) 0.3483(4) 0.0321(18) Uani 1 1 d . . . . .
C59 C -0.0247(8) 0.4034(2) 0.2519(4) 0.037(2) Uani 1 1 d . . . . .
C60 C -0.1312(8) 0.1077(2) 0.1644(5) 0.041(2) Uani 1 1 d . . . . .
C62 C 0.5030(8) 0.3673(2) 0.3008(4) 0.037(2) Uani 1 1 d . . . . .
C63 C 0.8041(8) 0.1895(3) 0.3355(4) 0.043(2) Uani 1 1 d . . . . .
H63 H 0.841019 0.190821 0.378198 0.051 Uiso 1 1 calc R U . . .
C64 C 0.3098(9) 0.3620(3) 0.0796(4) 0.044(2) Uani 1 1 d . . . . .
C65 C 0.6928(7) 0.1861(2) 0.2139(4) 0.0314(18) Uani 1 1 d . . . . .
C67 C -0.1917(8) 0.2950(2) 0.1790(4) 0.041(2) Uani 1 1 d . . . . .
H67 H -0.144990 0.300232 0.146463 0.049 Uiso 1 1 calc R U . . .
C68 C 0.3061(9) 0.0409(2) 0.3904(4) 0.041(2) Uani 1 1 d . . . . .
H68 H 0.376405 0.032875 0.373343 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2416(8) 0.1890(2) 0.3877(4) 0.0338(19) Uani 1 1 d . . . . .
H69 H 0.299494 0.202699 0.368157 0.041 Uiso 1 1 calc R U . . .
C70 C 0.4307(8) 0.1721(2) 0.0912(4) 0.0344(19) Uani 1 1 d . . . . .
H70 H 0.347943 0.163948 0.089191 0.041 Uiso 1 1 calc R U . . .
C71 C -0.3262(8) 0.2804(2) 0.2721(5) 0.042(2) Uani 1 1 d . . . . .
H71 H -0.371449 0.275260 0.305194 0.050 Uiso 1 1 calc R U . . .
C72 C 0.0153(8) 0.3026(2) 0.4619(4) 0.041(2) Uani 1 1 d . . . . .
H72 H 0.067615 0.306341 0.500759 0.049 Uiso 1 1 calc R U . . .
C74 C 0.6125(8) 0.3766(3) 0.3372(5) 0.049(2) Uani 1 1 d . . . . .
C75 C -0.1754(9) 0.2815(3) 0.4020(4) 0.043(2) Uani 1 1 d . . . . .
H75 H -0.254287 0.270148 0.399231 0.051 Uiso 1 1 calc R U . . .
C78 C -0.2024(8) 0.2899(2) 0.2851(4) 0.0342(19) Uani 1 1 d . . . . .
C80 C 0.4721(9) 0.1828(3) 0.0368(4) 0.041(2) Uani 1 1 d . . . . .
H80 H 0.417631 0.182814 -0.001828 0.049 Uiso 1 1 calc R U . . .
C82 C -0.1411(9) 0.1063(3) 0.0998(5) 0.047(2) Uani 1 1 d . . . . .
C83 C -0.0616(8) 0.4382(2) 0.2848(4) 0.036(2) Uani 1 1 d . . . . .
C84 C 0.8179(8) 0.1943(2) 0.2264(4) 0.038(2) Uani 1 1 d . . . . .
H84 H 0.863944 0.198759 0.193355 0.046 Uiso 1 1 calc R U . . .
C85 C 0.6795(8) 0.1812(2) 0.3198(4) 0.040(2) Uani 1 1 d . . . . .
H85 H 0.631267 0.176863 0.351971 0.048 Uiso 1 1 calc R U . . .
C88 C 0.1577(8) 0.2085(3) 0.4153(4) 0.039(2) Uani 1 1 d . . . . .
H88 H 0.156833 0.235361 0.414921 0.046 Uiso 1 1 calc R U . . .
C89 C -0.1370(10) 0.5017(2) 0.2829(5) 0.048(2) Uani 1 1 d . . . . .
C90 C 0.6680(9) 0.1939(3) 0.0946(4) 0.044(2) Uani 1 1 d . . . . .
H90 H 0.751552 0.201176 0.096442 0.053 Uiso 1 1 calc R U . . .
C91 C 0.5921(9) 0.1934(3) 0.0388(5) 0.050(2) Uani 1 1 d . . . . .
H91 H 0.622068 0.200378 0.001435 0.060 Uiso 1 1 calc R U . . .
C92 C -0.0523(9) 0.4387(2) 0.3487(4) 0.043(2) Uani 1 1 d . . . . .
C93 C -0.1275(10) 0.5016(2) 0.3459(5) 0.050(2) Uani 1 1 d . . . . .
C94 C 0.1331(10) 0.0263(3) 0.4384(4) 0.048(2) Uani 1 1 d . . . . .
H94 H 0.082765 0.008448 0.455314 0.057 Uiso 1 1 calc R U . . .
C96 C 0.2344(10) 0.0143(3) 0.4153(4) 0.046(2) Uani 1 1 d . . . . .
H96 H 0.255650 -0.011747 0.416024 0.055 Uiso 1 1 calc R U . . .
C97 C 0.2363(9) 0.3033(3) 0.1064(5) 0.047(2) Uani 1 1 d . . . . .
H97 H 0.182665 0.288740 0.127408 0.056 Uiso 1 1 calc R U . . .
C98 C 0.8733(9) 0.1957(3) 0.2886(4) 0.044(2) Uani 1 1 d . . . . .
H98 H 0.958702 0.201019 0.298675 0.052 Uiso 1 1 calc R U . . .
C100 C 0.0762(8) 0.1496(3) 0.4436(4) 0.041(2) Uani 1 1 d . . . . .
H100 H 0.018298 0.135726 0.462812 0.050 Uiso 1 1 calc R U . . .
C101 C 0.1802(8) 0.0899(2) 0.4134(3) 0.0319(18) Uani 1 1 d . . . . .
C102 C 0.1700(10) 0.4499(3) 0.1189(4) 0.049(2) Uani 1 1 d . . . . .
H102 H 0.101456 0.457375 0.137996 0.059 Uiso 1 1 calc R U . . .
C103 C 0.5084(10) 0.3880(3) 0.4227(4) 0.047(2) Uani 1 1 d . . . . .
C105 C 0.3964(9) 0.3452(3) 0.0486(4) 0.047(2) Uani 1 1 d . . . . .
H105 H 0.451248 0.360237 0.029177 0.056 Uiso 1 1 calc R U . . .
C106 C 0.4000(8) 0.3790(2) 0.3871(4) 0.0339(19) Uani 1 1 d . . . . .
C107 C 0.5757(9) 0.0444(2) 0.2459(5) 0.042(2) Uani 1 1 d . . . . .
C108 C -0.3144(9) 0.2853(3) 0.1633(5) 0.048(2) Uani 1 1 d . . . . .
H108 H -0.350906 0.283345 0.120587 0.057 Uiso 1 1 calc R U . . .
C109 C 0.2904(9) 0.4028(3) 0.0846(4) 0.044(2) Uani 1 1 d . . . . .
C110 C -0.0836(11) 0.4702(3) 0.3804(5) 0.053(3) Uani 1 1 d . . . . .
C111 C 0.0744(8) 0.1886(3) 0.4436(4) 0.041(2) Uani 1 1 d . . . . .
H111 H 0.015278 0.201677 0.463244 0.050 Uiso 1 1 calc R U . . .
C112 C 0.3650(10) 0.4299(3) 0.0610(5) 0.055(3) Uani 1 1 d . . . . .
H112 H 0.431930 0.422541 0.040656 0.065 Uiso 1 1 calc R U . . .
C113 C 0.1021(9) 0.0644(3) 0.4378(4) 0.044(2) Uani 1 1 d . . . . .
H113 H 0.030617 0.072843 0.453401 0.052 Uiso 1 1 calc R U . . .
C114 C 0.6179(9) 0.3867(3) 0.3973(4) 0.043(2) Uani 1 1 d . . . . .
C115 C -0.1008(9) 0.2862(3) 0.4600(4) 0.043(2) Uani 1 1 d . . . . .
H115 H -0.128529 0.278281 0.497457 0.052 Uiso 1 1 calc R U . . .
C116 C -0.0377(9) 0.1107(2) 0.0727(4) 0.040(2) Uani 1 1 d . . . . .
C117 C 0.3221(9) 0.2848(3) 0.0743(5) 0.050(2) Uani 1 1 d . . . . .
H117 H 0.324054 0.258023 0.072394 0.060 Uiso 1 1 calc R U . . .
C118 C 0.3375(12) 0.4676(3) 0.0685(5) 0.064(3) Uani 1 1 d . . . . .
H118 H 0.387739 0.486535 0.054254 0.077 Uiso 1 1 calc R U . . .
C119 C 0.6975(10) 0.0382(3) 0.2703(5) 0.050(3) Uani 1 1 d . . . . .
C120 C 0.7003(11) -0.0180(3) 0.2065(6) 0.059(3) Uani 1 1 d . . . . .
C121 C 0.7621(10) 0.0075(3) 0.2508(5) 0.057(3) Uani 1 1 d . . . . .
C122 C 0.4027(9) 0.3061(3) 0.0459(5) 0.052(3) Uani 1 1 d . . . . .
H122 H 0.461807 0.294084 0.024819 0.062 Uiso 1 1 calc R U . . .
C123 C 0.2408(11) 0.4777(3) 0.0957(4) 0.056(3) Uani 1 1 d . . . . .
H123 H 0.220518 0.503591 0.099063 0.067 Uiso 1 1 calc R U . . .
C125 C -0.3829(9) 0.2784(2) 0.2104(5) 0.045(2) Uani 1 1 d . . . . .
H125 H -0.467822 0.272414 0.200674 0.054 Uiso 1 1 calc R U . . .
C126 C 0.5814(12) -0.0109(3) 0.1812(7) 0.072(4) Uani 1 1 d . . . . .
C127 C 0.5207(10) 0.0197(3) 0.2005(6) 0.065(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 1.776(5) . ?
Mn1 O10 1.995(6) . ?
Mn1 N40 2.066(7) . ?
Mn1 N32 2.072(7) . ?
Mn1 O4 2.143(6) . ?
Mn1 O12 2.185(6) . ?
Mn1 Mn3 3.1580(17) . ?
Mn2 O13 1.782(6) . ?
Mn2 O2 1.989(6) . ?
Mn2 N16 2.061(7) . ?
Mn2 N36 2.075(7) . ?
Mn2 O25 2.103(6) . ?
Mn2 O11 2.153(6) . ?
Mn2 Mn4 3.1584(18) . ?
Mn3 O3 1.796(5) . ?
Mn3 O14 1.963(6) . ?
Mn3 N21 2.048(7) . ?
Mn3 N41 2.054(7) . ?
Mn3 O26 2.152(6) . ?
Mn3 O1 2.200(6) . ?
Mn4 O13 1.796(6) . ?
Mn4 O15 2.010(6) . ?
Mn4 N50 2.062(8) . ?
Mn4 N39 2.083(8) . ?
Mn4 O22 2.128(7) . ?
Mn4 O9 2.135(6) . ?
F1 C62 1.338(10) . ?
F5 C106 1.349(10) . ?
F7 C53 1.340(9) . ?
F8 C28 1.353(9) . ?
F17 C116 1.350(10) . ?
F19 C82 1.329(10) . ?
F20 C60 1.332(10) . ?
F23 C42 1.360(11) . ?
F27 C103 1.351(11) . ?
F30 C114 1.324(11) . ?
F31 C93 1.369(10) . ?
F34 C74 1.359(11) . ?
F43 C92 1.336(10) . ?
F44 C89 1.337(10) . ?
F48 C110 1.341(11) . ?
F49 C127 1.363(13) . ?
F73 C120 1.339(10) . ?
F79 C119 1.310(12) . ?
F81 C121 1.332(12) . ?
F95 C126 1.361(14) . ?
O2 C38 1.258(9) . ?
O4 C18 1.233(9) . ?
O9 C38 1.240(10) . ?
O10 C47 1.261(10) . ?
O14 C18 1.277(9) . ?
O15 C59 1.272(10) . ?
O25 C59 1.233(10) . ?
O26 C47 1.232(10) . ?
O29 N66 1.297(9) . ?
O35 N66 1.235(10) . ?
O37 N58 1.272(11) . ?
O45 N33 1.240(10) . ?
O51 N77 1.247(10) . ?
O57 N58 1.235(11) . ?
O61 N77 1.249(10) . ?
O76 N66 1.217(10) . ?
O86 N33 1.214(10) . ?
O87 N33 1.285(10) . ?
O99 N77 1.263(10) . ?
O104 N58 1.252(11) . ?
N1 C5 1.109(17) . ?
N4 C3 1.157(16) . ?
N16 C54 1.330(11) . ?
N16 C56 1.344(10) . ?
N21 C65 1.321(10) . ?
N21 C85 1.360(11) . ?
N32 C101 1.328(11) . ?
N32 C68 1.337(10) . ?
N36 C67 1.321(11) . ?
N36 C78 1.355(11) . ?
N39 C97 1.334(11) . ?
N39 C64 1.365(11) . ?
N40 C69 1.344(10) . ?
N40 C55 1.363(10) . ?
N41 C70 1.344(10) . ?
N41 C46 1.358(10) . ?
N50 C102 1.333(12) . ?
N50 C109 1.367(12) . ?
C2 C3 1.454(15) . ?
C5 C6 1.47(2) . ?
C18 C24 1.494(11) . ?
C24 C28 1.360(11) . ?
C24 C53 1.409(11) . ?
C28 C60 1.384(12) . ?
C38 C52 1.486(12) . ?
C42 C89 1.345(13) . ?
C42 C83 1.373(12) . ?
C46 C90 1.396(12) . ?
C46 C65 1.488(12) . ?
C47 C107 1.511(11) . ?
C52 C106 1.378(11) . ?
C52 C62 1.401(12) . ?
C53 C116 1.374(12) . ?
C54 C72 1.387(12) . ?
C55 C100 1.377(12) . ?
C55 C101 1.477(11) . ?
C56 C75 1.391(12) . ?
C56 C78 1.472(12) . ?
C59 C83 1.506(11) . ?
C60 C82 1.383(14) . ?
C62 C74 1.374(13) . ?
C63 C98 1.376(12) . ?
C63 C85 1.392(12) . ?
C64 C105 1.382(13) . ?
C64 C109 1.465(13) . ?
C65 C84 1.391(11) . ?
C67 C108 1.384(12) . ?
C68 C96 1.390(12) . ?
C69 C88 1.362(11) . ?
C70 C80 1.376(11) . ?
C71 C125 1.382(13) . ?
C71 C78 1.389(12) . ?
C72 C115 1.399(13) . ?
C74 C114 1.338(14) . ?
C75 C115 1.398(13) . ?
C80 C91 1.367(13) . ?
C82 C116 1.367(13) . ?
C83 C92 1.369(12) . ?
C84 C98 1.387(12) . ?
C88 C111 1.373(12) . ?
C89 C93 1.348(14) . ?
C90 C91 1.356(13) . ?
C92 C110 1.382(13) . ?
C93 C110 1.382(13) . ?
C94 C96 1.358(14) . ?
C94 C113 1.389(13) . ?
C97 C117 1.415(13) . ?
C100 C111 1.378(12) . ?
C101 C113 1.404(11) . ?
C102 C123 1.393(13) . ?
C103 C106 1.354(12) . ?
C103 C114 1.400(14) . ?
C105 C122 1.387(14) . ?
C107 C119 1.380(14) . ?
C107 C127 1.382(14) . ?
C108 C125 1.378(13) . ?
C109 C112 1.408(13) . ?
C112 C118 1.383(15) . ?
C117 C122 1.376(14) . ?
C118 C123 1.341(16) . ?
C119 C121 1.399(13) . ?
C120 C126 1.361(17) . ?
C120 C121 1.410(16) . ?
C126 C127 1.372(14) . ?

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
O3 Mn1 O10 99.9(2) . . ?
O3 Mn1 N40 91.3(2) . . ?
O10 Mn1 N40 168.8(2) . . ?
O3 Mn1 N32 169.6(3) . . ?
O10 Mn1 N32 90.3(2) . . ?
N40 Mn1 N32 78.5(3) . . ?
O3 Mn1 O4 92.4(2) . . ?
O10 Mn1 O4 90.3(2) . . ?
N40 Mn1 O4 89.0(2) . . ?
N32 Mn1 O4 85.7(2) . . ?
O3 Mn1 O12 94.5(3) . . ?
O10 Mn1 O12 86.1(2) . . ?
N40 Mn1 O12 93.3(2) . . ?
N32 Mn1 O12 87.9(3) . . ?
O4 Mn1 O12 172.7(2) . . ?
O3 Mn1 Mn3 28.02(16) . . ?
O10 Mn1 Mn3 80.74(16) . . ?
N40 Mn1 Mn3 109.63(17) . . ?
N32 Mn1 Mn3 156.09(19) . . ?
O4 Mn1 Mn3 72.28(14) . . ?
O12 Mn1 Mn3 113.30(18) . . ?
O13 Mn2 O2 98.2(2) . . ?
O13 Mn2 N16 169.6(3) . . ?
O2 Mn2 N16 92.2(2) . . ?
O13 Mn2 N36 91.0(3) . . ?
O2 Mn2 N36 170.6(3) . . ?
N16 Mn2 N36 78.6(3) . . ?
O13 Mn2 O25 95.0(2) . . ?
O2 Mn2 O25 88.9(2) . . ?
N16 Mn2 O25 84.4(2) . . ?
N36 Mn2 O25 88.6(3) . . ?
O13 Mn2 O11 97.8(2) . . ?
O2 Mn2 O11 85.7(2) . . ?
N16 Mn2 O11 83.7(2) . . ?
N36 Mn2 O11 94.9(3) . . ?
O25 Mn2 O11 166.7(2) . . ?
O13 Mn2 Mn4 28.15(18) . . ?
O2 Mn2 Mn4 78.21(16) . . ?
N16 Mn2 Mn4 157.33(18) . . ?
N36 Mn2 Mn4 109.8(2) . . ?
O25 Mn2 Mn4 75.01(16) . . ?
O11 Mn2 Mn4 115.51(18) . . ?
O3 Mn3 O14 99.3(2) . . ?
O3 Mn3 N21 90.7(3) . . ?
O14 Mn3 N21 169.9(2) . . ?
O3 Mn3 N41 168.5(3) . . ?
O14 Mn3 N41 92.0(2) . . ?
N21 Mn3 N41 78.1(3) . . ?
O3 Mn3 O26 95.7(2) . . ?
O14 Mn3 O26 87.1(2) . . ?
N21 Mn3 O26 90.1(2) . . ?
N41 Mn3 O26 87.1(2) . . ?
O3 Mn3 O1 95.5(2) . . ?
O14 Mn3 O1 86.3(2) . . ?
N21 Mn3 O1 94.6(2) . . ?
N41 Mn3 O1 82.9(2) . . ?
O26 Mn3 O1 167.8(2) . . ?
O3 Mn3 Mn1 27.69(16) . . ?
O14 Mn3 Mn1 81.96(16) . . ?
N21 Mn3 Mn1 106.57(19) . . ?
N41 Mn3 Mn1 159.83(18) . . ?
O26 Mn3 Mn1 73.46(16) . . ?
O1 Mn3 Mn1 115.71(16) . . ?
O13 Mn4 O15 100.8(2) . . ?
O13 Mn4 N50 169.3(3) . . ?
O15 Mn4 N50 89.8(3) . . ?
O13 Mn4 N39 91.7(3) . . ?
O15 Mn4 N39 165.9(3) . . ?
N50 Mn4 N39 77.5(3) . . ?
O13 Mn4 O22 93.9(3) . . ?
O15 Mn4 O22 92.1(2) . . ?
N50 Mn4 O22 87.7(3) . . ?
N39 Mn4 O22 93.4(3) . . ?
O13 Mn4 O9 94.0(2) . . ?
O15 Mn4 O9 86.5(3) . . ?
N50 Mn4 O9 84.6(3) . . ?
N39 Mn4 O9 86.2(3) . . ?
O22 Mn4 O9 172.1(2) . . ?
O13 Mn4 Mn2 27.92(18) . . ?
O15 Mn4 Mn2 78.89(16) . . ?
N50 Mn4 Mn2 157.6(2) . . ?
N39 Mn4 Mn2 110.8(2) . . ?
O22 Mn4 Mn2 111.84(18) . . ?
O9 Mn4 Mn2 75.53(17) . . ?
C38 O2 Mn2 131.0(6) . . ?
Mn1 O3 Mn3 124.3(3) . . ?
C18 O4 Mn1 131.6(5) . . ?
C38 O9 Mn4 128.3(6) . . ?
C47 O10 Mn1 125.8(5) . . ?
Mn2 O13 Mn4 123.9(3) . . ?
C18 O14 Mn3 126.4(5) . . ?
C59 O15 Mn4 127.6(5) . . ?
C59 O25 Mn2 127.8(6) . . ?
C47 O26 Mn3 128.8(6) . . ?
C54 N16 C56 119.9(7) . . ?
C54 N16 Mn2 124.3(6) . . ?
C56 N16 Mn2 115.7(5) . . ?
C65 N21 C85 119.8(7) . . ?
C65 N21 Mn3 117.4(5) . . ?
C85 N21 Mn3 122.7(6) . . ?
C101 N32 C68 120.9(7) . . ?
C101 N32 Mn1 114.9(5) . . ?
C68 N32 Mn1 124.0(6) . . ?
O86 N33 O45 121.8(9) . . ?
O86 N33 O87 119.7(9) . . ?
O45 N33 O87 118.5(8) . . ?
C67 N36 C78 120.2(7) . . ?
C67 N36 Mn2 123.9(6) . . ?
C78 N36 Mn2 115.0(5) . . ?
C97 N39 C64 119.6(8) . . ?
C97 N39 Mn4 123.3(6) . . ?
C64 N39 Mn4 116.9(6) . . ?
C69 N40 C55 118.9(7) . . ?
C69 N40 Mn1 125.5(5) . . ?
C55 N40 Mn1 115.6(5) . . ?
C70 N41 C46 118.8(7) . . ?
C70 N41 Mn3 125.0(6) . . ?
C46 N41 Mn3 116.0(5) . . ?
C102 N50 C109 118.7(8) . . ?
C102 N50 Mn4 125.2(7) . . ?
C109 N50 Mn4 116.1(6) . . ?
O57 N58 O104 118.7(10) . . ?
O57 N58 O37 118.3(9) . . ?
O104 N58 O37 122.9(10) . . ?
O76 N66 O35 122.3(8) . . ?
O76 N66 O29 118.5(8) . . ?
O35 N66 O29 118.9(8) . . ?
O51 N77 O61 121.3(9) . . ?
O51 N77 O99 119.8(9) . . ?
O61 N77 O99 118.9(9) . . ?
N4 C3 C2 177.5(14) . . ?
N1 C5 C6 170.1(19) . . ?
O4 C18 O14 126.5(8) . . ?
O4 C18 C24 117.5(7) . . ?
O14 C18 C24 116.0(7) . . ?
C28 C24 C53 115.1(7) . . ?
C28 C24 C18 122.3(7) . . ?
C53 C24 C18 122.6(7) . . ?
F8 C28 C24 120.0(8) . . ?
F8 C28 C60 116.1(8) . . ?
C24 C28 C60 123.7(8) . . ?
O9 C38 O2 126.2(8) . . ?
O9 C38 C52 116.3(7) . . ?
O2 C38 C52 117.5(7) . . ?
C89 C42 F23 116.9(8) . . ?
C89 C42 C83 123.6(9) . . ?
F23 C42 C83 119.4(8) . . ?
N41 C46 C90 120.4(8) . . ?
N41 C46 C65 113.9(7) . . ?
C90 C46 C65 125.5(8) . . ?
O26 C47 O10 129.1(8) . . ?
O26 C47 C107 115.2(8) . . ?
O10 C47 C107 115.7(7) . . ?
C106 C52 C62 116.5(8) . . ?
C106 C52 C38 123.3(7) . . ?
C62 C52 C38 120.1(7) . . ?
F7 C53 C116 116.8(8) . . ?
F7 C53 C24 120.6(8) . . ?
C116 C53 C24 122.6(8) . . ?
N16 C54 C72 122.3(8) . . ?
N40 C55 C100 120.8(8) . . ?
N40 C55 C101 113.6(7) . . ?
C100 C55 C101 125.5(8) . . ?
N16 C56 C75 121.7(8) . . ?
N16 C56 C78 115.4(7) . . ?
C75 C56 C78 122.8(8) . . ?
O25 C59 O15 127.1(8) . . ?
O25 C59 C83 116.1(8) . . ?
O15 C59 C83 116.8(7) . . ?
F20 C60 C82 119.5(8) . . ?
F20 C60 C28 121.1(8) . . ?
C82 C60 C28 119.4(8) . . ?
F1 C62 C74 118.5(8) . . ?
F1 C62 C52 120.6(8) . . ?
C74 C62 C52 120.9(9) . . ?
C98 C63 C85 119.3(9) . . ?
N39 C64 C105 121.4(9) . . ?
N39 C64 C109 113.2(9) . . ?
C105 C64 C109 125.4(9) . . ?
N21 C65 C84 122.6(7) . . ?
N21 C65 C46 114.4(7) . . ?
C84 C65 C46 123.0(7) . . ?
N36 C67 C108 121.9(9) . . ?
N32 C68 C96 121.2(9) . . ?
N40 C69 C88 122.6(8) . . ?
N41 C70 C80 121.8(8) . . ?
C125 C71 C78 119.3(9) . . ?
C54 C72 C115 118.6(9) . . ?
C114 C74 F34 119.9(9) . . ?
C114 C74 C62 121.6(9) . . ?
F34 C74 C62 118.5(10) . . ?
C56 C75 C115 118.6(8) . . ?
N36 C78 C71 120.5(8) . . ?
N36 C78 C56 114.6(7) . . ?
C71 C78 C56 124.9(8) . . ?
C91 C80 C70 119.6(9) . . ?
F19 C82 C116 120.5(9) . . ?
F19 C82 C60 120.4(9) . . ?
C116 C82 C60 119.1(9) . . ?
C92 C83 C42 116.6(8) . . ?
C92 C83 C59 120.1(7) . . ?
C42 C83 C59 123.3(8) . . ?
C98 C84 C65 118.0(8) . . ?
N21 C85 C63 120.5(8) . . ?
C69 C88 C111 118.6(8) . . ?
F44 C89 C42 122.7(9) . . ?
F44 C89 C93 118.4(8) . . ?
C42 C89 C93 118.9(8) . . ?
C91 C90 C46 120.0(9) . . ?
C90 C91 C80 119.4(9) . . ?
F43 C92 C83 121.6(8) . . ?
F43 C92 C110 116.7(8) . . ?
C83 C92 C110 121.6(8) . . ?
C89 C93 F31 121.6(8) . . ?
C89 C93 C110 121.0(9) . . ?
F31 C93 C110 117.4(9) . . ?
C96 C94 C113 121.0(9) . . ?
C94 C96 C68 118.4(9) . . ?
N39 C97 C117 121.0(9) . . ?
C63 C98 C84 119.8(9) . . ?
C55 C100 C111 119.0(8) . . ?
N32 C101 C113 120.9(8) . . ?
N32 C101 C55 116.4(7) . . ?
C113 C101 C55 122.6(8) . . ?
N50 C102 C123 121.8(10) . . ?
F27 C103 C106 120.5(9) . . ?
F27 C103 C114 119.0(9) . . ?
C106 C103 C114 120.4(9) . . ?
C64 C105 C122 119.5(9) . . ?
F5 C106 C103 117.9(8) . . ?
F5 C106 C52 119.9(7) . . ?
C103 C106 C52 122.2(9) . . ?
C119 C107 C127 117.7(9) . . ?
C119 C107 C47 120.0(9) . . ?
C127 C107 C47 121.8(9) . . ?
C125 C108 C67 119.1(9) . . ?
N50 C109 C112 121.2(9) . . ?
N50 C109 C64 115.7(8) . . ?
C112 C109 C64 123.0(10) . . ?
F48 C110 C93 121.0(9) . . ?
F48 C110 C92 120.6(8) . . ?
C93 C110 C92 118.3(9) . . ?
C88 C111 C100 120.2(8) . . ?
C118 C112 C109 117.7(11) . . ?
C94 C113 C101 117.5(9) . . ?
F30 C114 C74 120.9(9) . . ?
F30 C114 C103 120.6(9) . . ?
C74 C114 C103 118.4(9) . . ?
C75 C115 C72 119.0(8) . . ?
F17 C116 C82 119.7(9) . . ?
F17 C116 C53 120.2(8) . . ?
C82 C116 C53 120.1(8) . . ?
C122 C117 C97 119.3(10) . . ?
C123 C118 C112 120.7(10) . . ?
F79 C119 C107 121.1(8) . . ?
F79 C119 C121 117.7(10) . . ?
C107 C119 C121 121.1(10) . . ?
F73 C120 C126 122.0(11) . . ?
F73 C120 C121 118.7(11) . . ?
C126 C120 C121 119.3(9) . . ?
F81 C121 C119 120.0(11) . . ?
F81 C121 C120 120.9(9) . . ?
C119 C121 C120 119.1(10) . . ?
C117 C122 C105 119.1(10) . . ?
C118 C123 C102 119.8(10) . . ?
C108 C125 C71 119.1(9) . . ?
C120 C126 F95 119.9(10) . . ?
C120 C126 C127 120.4(11) . . ?
F95 C126 C127 119.7(12) . . ?
F49 C127 C126 118.7(10) . . ?
F49 C127 C107 119.0(9) . . ?
C126 C127 C107 122.3(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H2W N33 0.86(2) 2.63(4) 3.436(10) 157(8) .
O1 H2W O86 0.86(2) 2.25(7) 2.877(11) 130(8) .
O1 H2W O87 0.86(2) 2.31(3) 3.160(10) 171(9) .
O12 H4W O51 0.85(2) 1.94(3) 2.788(9) 171(10) .
O12 H4W N77 0.85(2) 2.58(6) 3.326(10) 146(8) .
O12 H3W O37 0.85(2) 2.00(4) 2.824(10) 164(10) .
O12 H3W N58 0.85(2) 2.69(5) 3.424(11) 145(7) .
O1 H1W O29 0.86(2) 1.90(4) 2.727(8) 161(8) .
O22 H8W O57 0.87(2) 2.29(6) 3.025(10) 143(7) 4_465
O22 H8W N58 0.87(2) 2.57(5) 3.363(12) 152(9) 4_465
O22 H8W O104 0.87(2) 2.22(6) 2.988(13) 148(9) 4_465
O11 H6W O87 0.86(2) 1.85(5) 2.642(8) 151(9) .
O22 H7W N77 0.87(2) 2.61(7) 3.286(10) 136(8) 4_465
O22 H7W O99 0.87(2) 1.92(5) 2.733(9) 155(10) 4_465
O11 H5W O29 0.86(2) 1.92(3) 2.755(9) 163(8) .
O11 H5W N66 0.86(2) 2.63(3) 3.468(10) 167(9) .
O11 H5W O76 0.86(2) 2.59(6) 3.291(10) 140(8) .

_refine_diff_density_max         0.939
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_Compound8
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxzg
_database_code_depnum_ccdc_archive 'CCDC 1835447'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         ?
_chemical_formula_sum            'C34 H26 Br2 Mn2 N6 O12'
_chemical_formula_weight         980.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   17.7484(12)
_cell_length_b                   22.1971(13)
_cell_length_c                   10.0271(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.886(2)
_cell_angle_gamma                90
_cell_volume                     3817.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8912
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      26.84

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.824
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21988
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         26.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7726
_reflns_number_gt                4615
_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 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0446P)²+21.2167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7726
_refine_ls_number_parameters     544
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.079
_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 0.33153(6) 0.47873(5) 0.27746(12) 0.0198(3) Uani 1 1 d . . . . .
Mn2 Mn 0.16735(6) 0.51947(5) 0.31359(12) 0.0208(3) Uani 1 1 d . . . . .
Br3 Br 0.14236(6) 0.75052(4) -0.39617(10) 0.0438(3) Uani 1 1 d . . . . .
Br4 Br 0.48913(6) 0.80983(4) 0.74264(11) 0.0525(3) Uani 1 1 d . . . . .
O1 O 0.3648(3) 0.5468(2) 0.4041(5) 0.0214(11) Uani 1 1 d . . . . .
O2 O 0.3916(3) 0.4163(2) 0.4412(6) 0.0285(13) Uani 1 1 d . . . . .
O3 O 0.1604(3) 0.5536(2) 0.1311(5) 0.0256(12) Uani 1 1 d . . . . .
O4 O 0.2390(3) 0.46346(19) 0.3107(5) 0.0216(11) Uani 1 1 d . . . . .
O5 O 0.2490(3) 0.5895(2) 0.3994(6) 0.0262(12) Uani 1 1 d . . . . .
O6 O 0.2832(3) 0.5431(2) 0.1108(5) 0.0248(12) Uani 1 1 d . . . . .
N7 N 0.1590(3) 0.4942(3) 0.5059(6) 0.0219(14) Uani 1 1 d . . . . .
N8 N 0.4379(3) 0.4805(3) 0.2254(6) 0.0230(14) Uani 1 1 d . . . . .
O9 O 0.066(4) 0.461(3) 0.222(7) 0.021(5) Uani 0.5 1 d . U P A 2
N10 N 0.0831(3) 0.5786(3) 0.3469(7) 0.0244(15) Uani 1 1 d . . . . .
C11 C 0.2159(4) 0.5650(3) 0.0740(8) 0.0214(17) Uani 1 1 d . . . . .
C12 C 0.3218(4) 0.5891(3) 0.4312(8) 0.0222(17) Uani 1 1 d . . . . .
C13 C 0.2554(5) 0.6280(3) -0.1005(8) 0.0290(19) Uani 1 1 d . . . . .
H13 H 0.306862 0.612903 -0.065717 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1059(5) 0.6716(3) -0.1972(8) 0.0271(18) Uani 1 1 d . . . . .
H14 H 0.054573 0.686914 -0.231105 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1066(4) 0.5246(3) 0.5597(8) 0.0241(17) Uani 1 1 d . . . . .
C16 C 0.3635(4) 0.6427(3) 0.5047(8) 0.0203(16) Uani 1 1 d . . . . .
C17 C 0.1959(4) 0.6076(3) -0.0441(8) 0.0212(17) Uani 1 1 d . . . . .
C18 C 0.0637(4) 0.5709(3) 0.4682(8) 0.0240(18) Uani 1 1 d . . . . .
N19 N 0.3170(4) 0.4115(3) 0.1299(7) 0.0264(15) Uani 1 1 d . . . . .
C20 C 0.2033(5) 0.4519(4) 0.5829(9) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.239626 0.430844 0.545183 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5684(5) 0.5154(4) 0.2508(9) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.609219 0.542572 0.291553 0.045 Uiso 1 1 calc R U . . .
O22 O 0.3371(4) 0.3295(3) 0.3751(7) 0.0513(18) Uani 1 1 d . . . . .
N23 N 0.3568(4) 0.3678(3) 0.4666(9) 0.0370(18) Uani 1 1 d . . . . .
C24 C 0.4427(4) 0.6408(3) 0.5685(8) 0.0230(17) Uani 1 1 d . . . . .
H24 H 0.471493 0.605088 0.564397 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2406(5) 0.6697(3) -0.2062(9) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.281150 0.683051 -0.245048 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3214(4) 0.6952(3) 0.5094(9) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.267345 0.696945 0.464802 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5784(5) 0.4716(4) 0.1578(9) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.626501 0.468562 0.133108 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4381(5) 0.7420(3) 0.6451(9) 0.031(2) Uani 1 1 d . . . . .
O29 O 0.3455(4) 0.3623(3) 0.5830(8) 0.055(2) Uani 1 1 d . . . . .
C30 C 0.4489(4) 0.4372(3) 0.1377(8) 0.0250(18) Uani 1 1 d . . . . .
C31 C 0.1216(4) 0.6300(3) -0.0922(8) 0.0228(17) Uani 1 1 d . . . . .
H31 H 0.081146 0.616608 -0.053024 0.027 Uiso 1 1 calc R U . . .
C32 C 0.0484(4) 0.6206(3) 0.2587(9) 0.0273(18) Uani 1 1 d . . . . .
H32 H 0.062684 0.625051 0.174200 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4966(5) 0.5182(3) 0.2818(9) 0.0311(19) Uani 1 1 d . . . . .
H33 H 0.488792 0.547771 0.345369 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1658(5) 0.6915(3) -0.2541(9) 0.031(2) Uani 1 1 d . . . . .
C35 C 0.0975(5) 0.5105(3) 0.6884(9) 0.0300(19) Uani 1 1 d . . . . .
H35 H 0.059082 0.530330 0.723025 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3797(6) 0.3485(4) -0.0025(9) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.423835 0.338979 -0.035526 0.051 Uiso 1 1 calc R U . . .
C38 C 0.0058(5) 0.6076(3) 0.4992(9) 0.033(2) Uani 1 1 d . . . . .
H38 H -0.008898 0.602264 0.583056 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5180(5) 0.4324(4) 0.1015(9) 0.036(2) Uani 1 1 d . . . . .
H39 H 0.524467 0.402293 0.037974 0.044 Uiso 1 1 calc R U . . .
C40 C 0.1989(5) 0.4370(4) 0.7153(9) 0.039(2) Uani 1 1 d . . . . .
H40 H 0.232022 0.407095 0.767760 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1454(5) 0.4667(4) 0.7675(9) 0.035(2) Uani 1 1 d . . . . .
H41 H 0.140808 0.457568 0.857645 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4806(5) 0.6913(4) 0.6387(8) 0.033(2) Uani 1 1 d . . . . .
H42 H 0.534942 0.690321 0.681183 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3124(6) 0.3137(4) -0.0409(11) 0.054(3) Uani 1 1 d . . . . .
H43 H 0.310914 0.278978 -0.097054 0.064 Uiso 1 1 calc R U . . .
C44 C 0.3816(5) 0.3974(3) 0.0845(9) 0.032(2) Uani 1 1 d . . . . .
C45 C -0.0079(5) 0.6580(3) 0.2858(10) 0.037(2) Uani 1 1 d . . . . .
H45 H -0.031565 0.688165 0.221301 0.045 Uiso 1 1 calc R U . . .
C46 C -0.0292(5) 0.6513(4) 0.4067(10) 0.038(2) Uani 1 1 d . . . . .
H46 H -0.068024 0.676633 0.426723 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2520(5) 0.3786(4) 0.0896(10) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.207592 0.388892 0.121153 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2485(6) 0.3300(4) 0.0032(10) 0.054(3) Uani 1 1 d . . . . .
H48 H 0.201542 0.307615 -0.025948 0.065 Uiso 1 1 calc R U . . .
C50 C 0.3597(5) 0.7454(3) 0.5805(9) 0.034(2) Uani 1 1 d . . . . .
H50 H 0.331752 0.781564 0.584196 0.041 Uiso 1 1 calc R U . . .
N2 N 0.1014(7) 0.3075(5) 0.1891(16) 0.015(3) Uani 0.5 1 d . U P B 1
O11 O 0.0708(8) 0.3163(6) 0.0816(17) 0.057(4) Uani 0.5 1 d . . P B 1
O12 O 0.1115(10) 0.3308(7) 0.2920(17) 0.081(5) Uani 0.5 1 d . . P B 1
O13 O 0.1447(9) 0.2599(6) 0.218(2) 0.083(6) Uani 0.5 1 d . . P B 1
O7 O -0.0169(6) 0.5146(5) 0.0630(12) 0.032(3) Uani 0.5 1 d . . P A 2
N1 N 0.0330(8) 0.4727(6) 0.0873(15) 0.033(3) Uani 0.5 1 d . . P A 2
O8 O 0.0510(8) 0.4442(6) -0.0025(14) 0.054(4) Uani 0.5 1 d . . P A 2
O10 O 0.2034(10) 0.2994(7) 0.562(2) 0.094(6) Uani 0.5 1 d . U P C 2
H3W H 0.247700 0.319490 0.566380 0.141 Uiso 0.5 1 d . U P D 2
H4W H 0.174530 0.309710 0.475450 0.141 Uiso 0.5 1 d . U P E 2
O9' O 0.071(4) 0.456(3) 0.210(7) 0.021(5) Uani 0.5 1 d . U P A 1
H2W H 0.083760 0.416280 0.235080 0.031 Uiso 0.5 1 d . U P F 1
H1W H 0.054200 0.464570 0.124150 0.022 Uiso 0.5 1 d . U P G 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O4 1.790(5) . ?
Mn1 O1 1.964(5) . ?
Mn1 N19 2.070(6) . ?
Mn1 N8 2.084(6) . ?
Mn1 O6 2.199(5) . ?
Mn1 O2 2.203(5) . ?
Mn1 Mn2 3.1595(15) . ?
Mn2 O4 1.784(5) . ?
Mn2 O3 1.955(5) . ?
Mn2 N7 2.050(6) . ?
Mn2 N10 2.081(6) . ?
Mn2 O5 2.150(5) . ?
Mn2 O9 2.22(7) . ?
Mn2 O9' 2.26(7) . ?
Br3 C34 1.901(8) . ?
Br4 C28 1.894(7) . ?
O1 C12 1.283(8) . ?
O2 N23 1.299(8) . ?
O3 C11 1.285(8) . ?
O5 C12 1.248(8) . ?
O6 C11 1.254(8) . ?
N7 C20 1.335(10) . ?
N7 C15 1.368(9) . ?
N8 C33 1.343(10) . ?
N8 C30 1.350(9) . ?
O9 N1 1.35(7) . ?
N10 C32 1.322(9) . ?
N10 C18 1.357(9) . ?
C11 C17 1.485(10) . ?
C12 C16 1.491(10) . ?
C13 C25 1.380(10) . ?
C13 C17 1.395(10) . ?
C13 H13 0.9500 . ?
C14 C31 1.375(10) . ?
C14 C34 1.400(10) . ?
C14 H14 0.9500 . ?
C15 C35 1.377(11) . ?
C15 C18 1.455(10) . ?
C16 C24 1.387(10) . ?
C16 C26 1.391(10) . ?
C17 C31 1.376(10) . ?
C18 C38 1.408(10) . ?
N19 C47 1.337(10) . ?
N19 C44 1.374(10) . ?
C20 C40 1.389(11) . ?
C20 H20 0.9500 . ?
C21 C33 1.388(11) . ?
C21 C27 1.390(12) . ?
C21 H21 0.9500 . ?
O22 N23 1.233(9) . ?
N23 O29 1.240(9) . ?
C24 C42 1.400(10) . ?
C24 H24 0.9500 . ?
C25 C34 1.379(11) . ?
C25 H25 0.9500 . ?
C26 C50 1.402(10) . ?
C26 H26 0.9500 . ?
C27 C39 1.383(12) . ?
C27 H27 0.9500 . ?
C28 C42 1.366(11) . ?
C28 C50 1.377(11) . ?
C30 C39 1.371(10) . ?
C30 C44 1.472(11) . ?
C31 H31 0.9500 . ?
C32 C45 1.380(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C41 1.396(11) . ?
C35 H35 0.9500 . ?
C37 C44 1.387(11) . ?
C37 C43 1.391(13) . ?
C37 H37 0.9500 . ?
C38 C46 1.374(12) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.366(11) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.368(13) . ?
C43 H43 0.9500 . ?
C45 C46 1.368(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.375(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
N2 O11 1.092(17) . ?
N2 O12 1.127(17) . ?
N2 O13 1.296(17) . ?
O7 O8 1.175(16) 3_565 ?
O7 N1 1.264(16) . ?
O7 N1 1.487(18) 3_565 ?
O7 O7 1.66(2) 3_565 ?
N1 O8 1.209(16) . ?
O10 H3W 0.8967 . ?
O10 H4W 0.9196 . ?
O9' H2W 0.9262 . ?
O9' H1W 0.8533 . ?

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
O4 Mn1 O1 99.4(2) . . ?
O4 Mn1 N19 92.6(2) . . ?
O1 Mn1 N19 168.0(2) . . ?
O4 Mn1 N8 169.6(2) . . ?
O1 Mn1 N8 90.4(2) . . ?
N19 Mn1 N8 77.8(2) . . ?
O4 Mn1 O6 93.8(2) . . ?
O1 Mn1 O6 89.1(2) . . ?
N19 Mn1 O6 88.4(2) . . ?
N8 Mn1 O6 90.0(2) . . ?
O4 Mn1 O2 91.9(2) . . ?
O1 Mn1 O2 89.7(2) . . ?
N19 Mn1 O2 91.6(2) . . ?
N8 Mn1 O2 84.4(2) . . ?
O6 Mn1 O2 174.21(18) . . ?
O4 Mn1 Mn2 27.82(14) . . ?
O1 Mn1 Mn2 80.71(14) . . ?
N19 Mn1 Mn2 109.80(18) . . ?
N8 Mn1 Mn2 160.86(16) . . ?
O6 Mn1 Mn2 73.12(13) . . ?
O2 Mn1 Mn2 112.26(14) . . ?
O4 Mn2 O3 97.4(2) . . ?
O4 Mn2 N7 92.8(2) . . ?
O3 Mn2 N7 169.8(2) . . ?
O4 Mn2 N10 170.8(2) . . ?
O3 Mn2 N10 91.7(2) . . ?
N7 Mn2 N10 78.1(2) . . ?
O4 Mn2 O5 95.8(2) . . ?
O3 Mn2 O5 88.2(2) . . ?
N7 Mn2 O5 91.5(2) . . ?
N10 Mn2 O5 85.3(2) . . ?
O4 Mn2 O9 95.4(18) . . ?
O3 Mn2 O9 89.5(18) . . ?
N7 Mn2 O9 88.8(18) . . ?
N10 Mn2 O9 83.8(18) . . ?
O5 Mn2 O9 168.8(18) . . ?
O4 Mn2 O9' 90.9(17) . . ?
O3 Mn2 O9' 87.2(17) . . ?
N7 Mn2 O9' 92.0(18) . . ?
N10 Mn2 O9' 88.8(18) . . ?
O5 Mn2 O9' 172.4(17) . . ?
O4 Mn2 Mn1 27.92(14) . . ?
O3 Mn2 Mn1 80.92(15) . . ?
N7 Mn2 Mn1 108.72(17) . . ?
N10 Mn2 Mn1 157.10(16) . . ?
O5 Mn2 Mn1 72.90(13) . . ?
O9 Mn2 Mn1 117.5(18) . . ?
O9' Mn2 Mn1 112.3(18) . . ?
C12 O1 Mn1 127.2(5) . . ?
N23 O2 Mn1 120.2(5) . . ?
C11 O3 Mn2 128.4(5) . . ?
Mn2 O4 Mn1 124.3(3) . . ?
C12 O5 Mn2 130.1(5) . . ?
C11 O6 Mn1 129.2(5) . . ?
C20 N7 C15 118.5(7) . . ?
C20 N7 Mn2 124.3(5) . . ?
C15 N7 Mn2 117.2(5) . . ?
C33 N8 C30 119.4(6) . . ?
C33 N8 Mn1 124.1(5) . . ?
C30 N8 Mn1 116.2(5) . . ?
N1 O9 Mn2 113(4) . . ?
C32 N10 C18 120.5(7) . . ?
C32 N10 Mn2 124.5(5) . . ?
C18 N10 Mn2 115.0(5) . . ?
O6 C11 O3 125.0(7) . . ?
O6 C11 C17 119.7(6) . . ?
O3 C11 C17 115.3(6) . . ?
O5 C12 O1 125.7(7) . . ?
O5 C12 C16 118.0(6) . . ?
O1 C12 C16 116.2(6) . . ?
C25 C13 C17 120.9(8) . . ?
C25 C13 H13 119.6 . . ?
C17 C13 H13 119.6 . . ?
C31 C14 C34 119.9(8) . . ?
C31 C14 H14 120.0 . . ?
C34 C14 H14 120.0 . . ?
N7 C15 C35 120.8(7) . . ?
N7 C15 C18 113.5(6) . . ?
C35 C15 C18 125.7(7) . . ?
C24 C16 C26 119.9(7) . . ?
C24 C16 C12 121.4(6) . . ?
C26 C16 C12 118.8(7) . . ?
C31 C17 C13 119.9(7) . . ?
C31 C17 C11 121.3(7) . . ?
C13 C17 C11 118.6(7) . . ?
N10 C18 C38 119.4(7) . . ?
N10 C18 C15 116.3(6) . . ?
C38 C18 C15 124.3(7) . . ?
C47 N19 C44 120.2(7) . . ?
C47 N19 Mn1 123.4(5) . . ?
C44 N19 Mn1 116.1(5) . . ?
N7 C20 C40 123.4(8) . . ?
N7 C20 H20 118.3 . . ?
C40 C20 H20 118.3 . . ?
C33 C21 C27 117.6(8) . . ?
C33 C21 H21 121.2 . . ?
C27 C21 H21 121.2 . . ?
O22 N23 O29 123.3(7) . . ?
O22 N23 O2 118.9(8) . . ?
O29 N23 O2 117.8(8) . . ?
C16 C24 C42 120.4(7) . . ?
C16 C24 H24 119.8 . . ?
C42 C24 H24 119.8 . . ?
C34 C25 C13 118.7(7) . . ?
C34 C25 H25 120.6 . . ?
C13 C25 H25 120.6 . . ?
C16 C26 C50 119.3(7) . . ?
C16 C26 H26 120.4 . . ?
C50 C26 H26 120.4 . . ?
C39 C27 C21 119.7(8) . . ?
C39 C27 H27 120.2 . . ?
C21 C27 H27 120.2 . . ?
C42 C28 C50 121.7(7) . . ?
C42 C28 Br4 118.9(6) . . ?
C50 C28 Br4 119.4(6) . . ?
N8 C30 C39 121.2(7) . . ?
N8 C30 C44 115.1(6) . . ?
C39 C30 C44 123.7(7) . . ?
C14 C31 C17 119.9(7) . . ?
C14 C31 H31 120.1 . . ?
C17 C31 H31 120.1 . . ?
N10 C32 C45 121.9(8) . . ?
N10 C32 H32 119.0 . . ?
C45 C32 H32 119.0 . . ?
N8 C33 C21 122.4(8) . . ?
N8 C33 H33 118.8 . . ?
C21 C33 H33 118.8 . . ?
C25 C34 C14 120.7(7) . . ?
C25 C34 Br3 120.6(6) . . ?
C14 C34 Br3 118.6(6) . . ?
C15 C35 C41 119.4(7) . . ?
C15 C35 H35 120.3 . . ?
C41 C35 H35 120.3 . . ?
C44 C37 C43 119.3(8) . . ?
C44 C37 H37 120.3 . . ?
C43 C37 H37 120.3 . . ?
C46 C38 C18 119.3(8) . . ?
C46 C38 H38 120.4 . . ?
C18 C38 H38 120.4 . . ?
C30 C39 C27 119.7(8) . . ?
C30 C39 H39 120.2 . . ?
C27 C39 H39 120.2 . . ?
C41 C40 C20 117.8(8) . . ?
C41 C40 H40 121.1 . . ?
C20 C40 H40 121.1 . . ?
C40 C41 C35 120.0(8) . . ?
C40 C41 H41 120.0 . . ?
C35 C41 H41 120.0 . . ?
C28 C42 C24 119.0(7) . . ?
C28 C42 H42 120.5 . . ?
C24 C42 H42 120.5 . . ?
C48 C43 C37 119.1(8) . . ?
C48 C43 H43 120.4 . . ?
C37 C43 H43 120.4 . . ?
N19 C44 C37 120.0(8) . . ?
N19 C44 C30 114.3(7) . . ?
C37 C44 C30 125.7(8) . . ?
C46 C45 C32 119.2(8) . . ?
C46 C45 H45 120.4 . . ?
C32 C45 H45 120.4 . . ?
C45 C46 C38 119.7(8) . . ?
C45 C46 H46 120.2 . . ?
C38 C46 H46 120.2 . . ?
N19 C47 C48 121.0(9) . . ?
N19 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 120.3(9) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C28 C50 C26 119.7(7) . . ?
C28 C50 H50 120.1 . . ?
C26 C50 H50 120.1 . . ?
O11 N2 O12 138.0(17) . . ?
O11 N2 O13 119.0(16) . . ?
O12 N2 O13 102.8(17) . . ?
O8 O7 N1 156.1(14) 3_565 . ?
O8 N1 O7 123.2(16) . . ?
O8 N1 O9 121(3) . . ?
O7 N1 O9 116(3) . . ?
O7 O8 N1 77.2(12) 3_565 . ?
H3W O10 H4W 100.7 . . ?
Mn2 O9' H2W 111.3 . . ?
Mn2 O9' H1W 110.5 . . ?
H2W O9' H1W 119.4 . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_ws225t5
_audit_block_doi                 10.5517/ccdc.csd.cc1zmqcp
_database_code_depnum_ccdc_archive 'CCDC 1836203'
_audit_update_record             
;
2018-05-22 deposited with the CCDC.
2018-06-19 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         'C36 H24 Cl2 Mn2 N6 O5, 4(C2 H3 N)'
_chemical_formula_sum            'C44 H36 Cl2 Mn2 N10 O5'
_chemical_formula_weight         965.61

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   16.1214(5)
_cell_length_b                   29.3047(9)
_cell_length_c                   9.5424(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.4480(10)
_cell_angle_gamma                90
_cell_volume                     4504.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.94

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.736
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'TWINABS v2012/1 (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17978
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_full        25.199
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8145
_reflns_number_gt                7083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 av_R_equivalents quoted for all single and composite reflections
;

_computing_data_collection       'Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_cell_refinement       'Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0510P)²+4.2874P] 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         8145
_refine_ls_number_parameters     573
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.074
_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 0.16532(4) 0.65620(2) 0.77678(6) 0.01396(13) Uani 1 1 d . . . . .
Mn2 Mn 0.16019(4) 0.55738(2) 0.63708(6) 0.01465(14) Uani 1 1 d . . . . .
Cl1 Cl 0.27980(6) 0.67241(3) 0.94626(11) 0.0225(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11411(6) 0.49710(3) 0.79891(11) 0.0229(2) Uani 1 1 d . . . . .
O1 O 0.23261(17) 0.66936(9) 0.6144(3) 0.0192(6) Uani 1 1 d . . . . .
O2 O 0.21526(17) 0.60513(8) 0.4865(3) 0.0175(6) Uani 1 1 d . . . . .
O3 O 0.05159(16) 0.65209(8) 0.6364(3) 0.0183(6) Uani 1 1 d . . . . .
O4 O 0.04758(16) 0.57814(8) 0.5760(3) 0.0176(6) Uani 1 1 d . . . . .
O5 O 0.17928(16) 0.59582(8) 0.7798(3) 0.0175(6) Uani 1 1 d . . . . .
N1 N 0.0702(2) 0.65377(10) 0.9203(3) 0.0165(7) Uani 1 1 d . . . . .
N2 N 0.13059(19) 0.72357(10) 0.7869(3) 0.0154(7) Uani 1 1 d . . . . .
N3 N 0.1593(2) 0.51258(10) 0.4683(3) 0.0167(7) Uani 1 1 d . . . . .
N4 N 0.2816(2) 0.53166(10) 0.6491(4) 0.0193(7) Uani 1 1 d . . . . .
N5 N -0.3876(3) 0.64395(17) 0.3430(6) 0.0511(12) Uani 1 1 d . . . . .
N6 N 0.5312(3) 0.71704(16) 0.0477(5) 0.0517(13) Uani 1 1 d . . . . .
N7 N 0.3893(3) 0.52585(15) 0.1287(5) 0.0418(11) Uani 1 1 d . . . . .
N8 N 0.4209(4) 0.39822(19) 0.3063(6) 0.0716(16) Uani 1 1 d . . . . .
N9 N 0.1731(3) 0.26005(15) 0.7468(5) 0.0559(13) Uani 1 1 d . . . . .
N10 N -0.2649(5) 0.6210(3) 0.9907(9) 0.106(3) Uani 1 1 d . U . . .
C1 C 0.2482(2) 0.64292(12) 0.5119(4) 0.0151(8) Uani 1 1 d . . . . .
C2 C 0.3131(2) 0.65960(13) 0.4165(4) 0.0175(9) Uani 1 1 d . . . . .
C3 C 0.3309(2) 0.70572(13) 0.4063(5) 0.0210(9) Uani 1 1 d . . . . .
H3 H 0.304025 0.727029 0.464113 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3877(2) 0.72073(14) 0.3125(5) 0.0240(9) Uani 1 1 d . . . . .
H4 H 0.399105 0.752390 0.304106 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4279(2) 0.68934(15) 0.2305(5) 0.0239(9) Uani 1 1 d . . . . .
C6 C 0.4120(3) 0.64291(14) 0.2430(5) 0.0274(10) Uani 1 1 d . . . . .
H6 H 0.440709 0.621435 0.188322 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3545(3) 0.62844(14) 0.3352(4) 0.0210(9) Uani 1 1 d . . . . .
H7 H 0.342958 0.596791 0.343500 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4861(3) 0.70468(16) 0.1290(5) 0.0360(12) Uani 1 1 d . . . . .
C9 C 0.0158(2) 0.61784(13) 0.5868(4) 0.0159(8) Uani 1 1 d . . . . .
C10 C -0.0722(2) 0.62316(12) 0.5333(4) 0.0164(8) Uani 1 1 d . . . . .
C11 C -0.1228(3) 0.65515(13) 0.5938(5) 0.0230(9) Uani 1 1 d . . . . .
H11 H -0.101282 0.673672 0.668482 0.028 Uiso 1 1 calc R U . . .
C12 C -0.2046(3) 0.66033(15) 0.5461(5) 0.0292(11) Uani 1 1 d . . . . .
H12 H -0.239468 0.681728 0.589742 0.035 Uiso 1 1 calc R U . . .
C13 C -0.2357(3) 0.63419(14) 0.4342(5) 0.0245(10) Uani 1 1 d . . . . .
C14 C -0.1848(2) 0.60202(13) 0.3711(5) 0.0205(9) Uani 1 1 d . . . . .
H14 H -0.205793 0.584143 0.294532 0.025 Uiso 1 1 calc R U . . .
C15 C -0.1042(2) 0.59663(13) 0.4211(4) 0.0192(9) Uani 1 1 d . . . . .
H15 H -0.069739 0.574656 0.379227 0.023 Uiso 1 1 calc R U . . .
C16 C -0.3198(3) 0.63957(16) 0.3838(5) 0.0323(11) Uani 1 1 d . . . . .
C17 C 0.0405(3) 0.61520(14) 0.9741(4) 0.0218(9) Uani 1 1 d . . . . .
H17 H 0.069026 0.587327 0.959710 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0308(3) 0.61492(14) 1.0502(5) 0.0252(10) Uani 1 1 d . . . . .
H18 H -0.051132 0.587183 1.087120 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0719(3) 0.65572(14) 1.0717(5) 0.0263(10) Uani 1 1 d . . . . .
H19 H -0.120501 0.656320 1.124702 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0415(3) 0.69560(14) 1.0151(4) 0.0229(9) Uani 1 1 d . . . . .
H20 H -0.069120 0.723814 1.028172 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0299(2) 0.69376(13) 0.9391(4) 0.0161(8) Uani 1 1 d . . . . .
C22 C 0.0675(2) 0.73346(12) 0.8708(4) 0.0163(8) Uani 1 1 d . . . . .
C23 C 0.0417(3) 0.77788(13) 0.8896(4) 0.0204(9) Uani 1 1 d . . . . .
H23 H -0.002586 0.784502 0.948902 0.025 Uiso 1 1 calc R U . . .
C24 C 0.0816(3) 0.81277(14) 0.8204(4) 0.0233(9) Uani 1 1 d . . . . .
H24 H 0.065113 0.843550 0.833386 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1448(2) 0.80282(13) 0.7334(4) 0.0210(9) Uani 1 1 d . . . . .
H25 H 0.172000 0.826284 0.684307 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1677(2) 0.75745(12) 0.7193(4) 0.0181(8) Uani 1 1 d . . . . .
H26 H 0.211411 0.750158 0.659365 0.022 Uiso 1 1 calc R U . . .
C27 C 0.0949(2) 0.50521(13) 0.3798(5) 0.0199(9) Uani 1 1 d . . . . .
H27 H 0.044018 0.520221 0.396204 0.024 Uiso 1 1 calc R U . . .
C28 C 0.0987(3) 0.47664(13) 0.2648(5) 0.0226(9) Uani 1 1 d . . . . .
H28 H 0.051602 0.472524 0.202761 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1724(3) 0.45421(13) 0.2420(4) 0.0259(10) Uani 1 1 d . . . . .
H29 H 0.176580 0.434250 0.164168 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2399(3) 0.46119(13) 0.3340(5) 0.0225(9) Uani 1 1 d . . . . .
H30 H 0.290912 0.445937 0.320133 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2324(2) 0.49064(12) 0.4465(4) 0.0175(9) Uani 1 1 d . . . . .
C32 C 0.3000(2) 0.50052(13) 0.5510(4) 0.0193(9) Uani 1 1 d . . . . .
C33 C 0.3781(3) 0.48059(15) 0.5514(5) 0.0284(10) Uani 1 1 d . . . . .
H33 H 0.391376 0.459247 0.480819 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4361(3) 0.49217(16) 0.6555(5) 0.0317(11) Uani 1 1 d . . . . .
H34 H 0.489326 0.478168 0.658727 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4169(3) 0.52392(16) 0.7542(5) 0.0299(10) Uani 1 1 d . . . . .
H35 H 0.456655 0.532425 0.825791 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3387(3) 0.54344(15) 0.7481(5) 0.0251(10) Uani 1 1 d . . . . .
H36 H 0.325318 0.565712 0.815890 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2400(3) 0.55811(16) 0.0948(5) 0.0340(11) Uani 1 1 d . . . . .
H37A H 0.214713 0.560350 0.186083 0.051 Uiso 1 1 calc R U . . .
H37B H 0.206488 0.537930 0.033198 0.051 Uiso 1 1 calc R U . . .
H37C H 0.242663 0.588505 0.052366 0.051 Uiso 1 1 calc R U . . .
C38 C 0.3240(3) 0.53953(16) 0.1137(5) 0.0292(11) Uani 1 1 d . . . . .
C39 C 0.5257(4) 0.3328(2) 0.3017(9) 0.074(2) Uani 1 1 d . . . . .
H39A H 0.582034 0.345424 0.301886 0.111 Uiso 1 1 calc R U . . .
H39B H 0.515120 0.314788 0.216325 0.111 Uiso 1 1 calc R U . . .
H39C H 0.520289 0.313271 0.384114 0.111 Uiso 1 1 calc R U . . .
C40 C 0.4667(3) 0.36945(18) 0.3058(6) 0.0444(13) Uani 1 1 d . . . . .
C41 C 0.3045(5) 0.2338(3) 0.6256(9) 0.086(2) Uani 1 1 d . U . . .
H41A H 0.331687 0.209222 0.679686 0.130 Uiso 1 1 calc R U . . .
H41B H 0.342690 0.259682 0.619099 0.130 Uiso 1 1 calc R U . . .
H41C H 0.288898 0.222827 0.531120 0.130 Uiso 1 1 calc R U . . .
C42 C 0.2294(3) 0.24857(19) 0.6960(6) 0.0447(13) Uani 1 1 d . . . . .
C43 C -0.4045(6) 0.5825(3) 1.0408(8) 0.097(3) Uani 1 1 d . . . . .
H43A H -0.447698 0.603495 1.005042 0.146 Uiso 1 1 calc R U . . .
H43B H -0.409754 0.578156 1.141827 0.146 Uiso 1 1 calc R U . . .
H43C H -0.410680 0.553049 0.992836 0.146 Uiso 1 1 calc R U . . .
C44 C -0.3241(5) 0.6013(3) 1.0153(8) 0.074(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O5 1.784(2) . ?
Mn1 O1 1.967(3) . ?
Mn1 N2 2.056(3) . ?
Mn1 N1 2.100(3) . ?
Mn1 O3 2.227(3) . ?
Mn1 Cl1 2.4480(12) . ?
Mn1 Mn2 3.1874(7) . ?
Mn2 O5 1.784(3) . ?
Mn2 O4 1.979(3) . ?
Mn2 N3 2.077(3) . ?
Mn2 N4 2.096(3) . ?
Mn2 O2 2.218(3) . ?
Mn2 Cl2 2.4811(11) . ?
O1 C1 1.281(5) . ?
O2 C1 1.248(4) . ?
O3 C9 1.241(5) . ?
O4 C9 1.277(5) . ?
N1 C17 1.338(5) . ?
N1 C21 1.356(5) . ?
N2 C26 1.340(5) . ?
N2 C22 1.353(5) . ?
N3 C27 1.327(5) . ?
N3 C31 1.367(5) . ?
N4 C36 1.336(6) . ?
N4 C32 1.350(5) . ?
N5 C16 1.152(6) . ?
N6 C8 1.145(6) . ?
N7 C38 1.130(6) . ?
N8 C40 1.120(7) . ?
N9 C42 1.100(6) . ?
N10 C44 1.147(10) . ?
C1 C2 1.497(5) . ?
C2 C3 1.386(5) . ?
C2 C7 1.388(6) . ?
C3 C4 1.379(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.391(6) . ?
C5 C8 1.448(6) . ?
C6 C7 1.373(6) . ?
C9 C10 1.496(6) . ?
C10 C11 1.385(6) . ?
C10 C15 1.404(6) . ?
C11 C12 1.385(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.403(6) . ?
C13 C16 1.427(6) . ?
C14 C15 1.373(6) . ?
C17 C18 1.385(6) . ?
C18 C19 1.387(6) . ?
C19 C20 1.386(6) . ?
C20 C21 1.387(6) . ?
C21 C22 1.476(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.389(6) . ?
C24 C25 1.373(6) . ?
C25 C26 1.388(5) . ?
C27 C28 1.384(6) . ?
C28 C29 1.383(6) . ?
C29 C30 1.384(6) . ?
C30 C31 1.387(6) . ?
C31 C32 1.474(6) . ?
C32 C33 1.388(6) . ?
C33 C34 1.377(7) . ?
C34 C35 1.369(7) . ?
C35 C36 1.383(6) . ?
C37 C38 1.462(7) . ?
C39 C40 1.436(7) . ?
C41 C42 1.473(9) . ?
C43 C44 1.438(10) . ?

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
O5 Mn1 O1 97.69(11) . . ?
O5 Mn1 N2 170.54(12) . . ?
O1 Mn1 N2 90.53(12) . . ?
O5 Mn1 N1 92.92(12) . . ?
O1 Mn1 N1 164.30(12) . . ?
N2 Mn1 N1 78.10(12) . . ?
O5 Mn1 O3 93.23(11) . . ?
O1 Mn1 O3 90.25(11) . . ?
N2 Mn1 O3 82.03(11) . . ?
N1 Mn1 O3 77.59(11) . . ?
O5 Mn1 Cl1 95.20(9) . . ?
O1 Mn1 Cl1 93.25(9) . . ?
N2 Mn1 Cl1 88.95(9) . . ?
N1 Mn1 Cl1 97.28(9) . . ?
O3 Mn1 Cl1 170.36(7) . . ?
O5 Mn1 Mn2 26.70(9) . . ?
O1 Mn1 Mn2 81.60(8) . . ?
N2 Mn1 Mn2 152.88(9) . . ?
N1 Mn1 Mn2 103.61(9) . . ?
O3 Mn1 Mn2 72.15(6) . . ?
Cl1 Mn1 Mn2 117.26(3) . . ?
O5 Mn2 O4 99.03(11) . . ?
O5 Mn2 N3 170.45(13) . . ?
O4 Mn2 N3 89.43(12) . . ?
O5 Mn2 N4 93.16(13) . . ?
O4 Mn2 N4 165.82(13) . . ?
N3 Mn2 N4 77.91(13) . . ?
O5 Mn2 O2 92.03(11) . . ?
O4 Mn2 O2 90.16(11) . . ?
N3 Mn2 O2 83.47(11) . . ?
N4 Mn2 O2 82.16(11) . . ?
O5 Mn2 Cl2 91.19(9) . . ?
O4 Mn2 Cl2 96.14(8) . . ?
N3 Mn2 Cl2 92.30(9) . . ?
N4 Mn2 Cl2 90.79(9) . . ?
O2 Mn2 Cl2 172.39(8) . . ?
O5 Mn2 Mn1 26.69(8) . . ?
O4 Mn2 Mn1 81.43(7) . . ?
N3 Mn2 Mn1 153.85(8) . . ?
N4 Mn2 Mn1 107.24(9) . . ?
O2 Mn2 Mn1 72.17(7) . . ?
Cl2 Mn2 Mn1 112.93(3) . . ?
C1 O1 Mn1 128.0(2) . . ?
C1 O2 Mn2 127.8(3) . . ?
C9 O3 Mn1 129.0(2) . . ?
C9 O4 Mn2 128.5(3) . . ?
Mn1 O5 Mn2 126.61(15) . . ?
C17 N1 C21 119.9(3) . . ?
C17 N1 Mn1 124.2(3) . . ?
C21 N1 Mn1 115.1(3) . . ?
C26 N2 C22 119.3(3) . . ?
C26 N2 Mn1 124.1(3) . . ?
C22 N2 Mn1 116.5(2) . . ?
C27 N3 C31 118.9(3) . . ?
C27 N3 Mn2 125.1(3) . . ?
C31 N3 Mn2 116.0(3) . . ?
C36 N4 C32 120.0(3) . . ?
C36 N4 Mn2 124.0(3) . . ?
C32 N4 Mn2 116.0(3) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 C2 115.6(3) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 119.4(3) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 119.6(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 C8 120.2(4) . . ?
C6 C5 C8 119.2(4) . . ?
C7 C6 C5 119.3(4) . . ?
C6 C7 C2 120.6(4) . . ?
N6 C8 C5 179.1(6) . . ?
O3 C9 O4 125.9(4) . . ?
O3 C9 C10 117.7(3) . . ?
O4 C9 C10 116.4(3) . . ?
C11 C10 C15 119.3(4) . . ?
C11 C10 C9 119.7(4) . . ?
C15 C10 C9 121.0(3) . . ?
C10 C11 C12 120.5(4) . . ?
C11 C12 C13 119.9(4) . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 C16 120.3(4) . . ?
C14 C13 C16 119.6(4) . . ?
C15 C14 C13 119.4(4) . . ?
C14 C15 C10 120.8(4) . . ?
N5 C16 C13 179.9(8) . . ?
N1 C17 C18 121.6(4) . . ?
C17 C18 C19 119.0(4) . . ?
C20 C19 C18 119.3(4) . . ?
C19 C20 C21 119.1(4) . . ?
N1 C21 C20 121.0(4) . . ?
N1 C21 C22 114.5(3) . . ?
C20 C21 C22 124.4(4) . . ?
N2 C22 C23 121.1(3) . . ?
N2 C22 C21 115.2(3) . . ?
C23 C22 C21 123.7(4) . . ?
C22 C23 C24 119.0(4) . . ?
C25 C24 C23 120.1(4) . . ?
C24 C25 C26 118.0(4) . . ?
N2 C26 C25 122.4(4) . . ?
N3 C27 C28 122.9(4) . . ?
C29 C28 C27 118.6(4) . . ?
C28 C29 C30 119.2(4) . . ?
C29 C30 C31 119.4(4) . . ?
N3 C31 C30 121.0(4) . . ?
N3 C31 C32 115.0(3) . . ?
C30 C31 C32 124.1(4) . . ?
N4 C32 C33 120.6(4) . . ?
N4 C32 C31 115.1(3) . . ?
C33 C32 C31 124.3(4) . . ?
C34 C33 C32 119.1(4) . . ?
C35 C34 C33 119.8(4) . . ?
C34 C35 C36 119.0(4) . . ?
N4 C36 C35 121.5(4) . . ?
N7 C38 C37 178.9(5) . . ?
N8 C40 C39 178.6(8) . . ?
N9 C42 C41 178.8(7) . . ?
N10 C44 C43 171.9(9) . . ?

_refine_diff_density_max         0.709
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Compound7
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxr7
_database_code_depnum_ccdc_archive 'CCDC 1835440'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         ?
_chemical_formula_sum            'C34 H25 Mn2 N8 O15.50'
_chemical_formula_weight         903.50

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   35.1308(13)
_cell_length_b                   9.9470(3)
_cell_length_c                   20.8627(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.6020(10)
_cell_angle_gamma                90
_cell_volume                     7165.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      30.21

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28105
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10953
_reflns_number_gt                6800
_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 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0581P)²+1.7729P] 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         10953
_refine_ls_number_parameters     581
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.15910(2) 0.12554(4) 0.46951(2) 0.01887(10) Uani 1 1 d . . . . .
Mn2 Mn 0.08803(2) 0.25787(4) 0.52021(2) 0.02236(10) Uani 1 1 d . . . . .
O1 O 0.11473(5) 0.21743(18) 0.45786(8) 0.0238(4) Uani 1 1 d . . . . .
O2 O 0.13789(5) -0.03016(17) 0.52940(8) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.09141(5) 0.0870(2) 0.56596(9) 0.0318(4) Uani 1 1 d . . . . .
O4 O 0.10607(6) -0.5460(2) 0.73425(11) 0.0447(6) Uani 1 1 d . . . . .
O5 O 0.06750(6) -0.4200(2) 0.77621(10) 0.0398(5) Uani 1 1 d . . . . .
O6 O 0.18615(5) 0.21311(17) 0.54930(8) 0.0224(4) Uani 1 1 d . . . . .
O7 O 0.13967(5) 0.3209(2) 0.58970(9) 0.0294(4) Uani 1 1 d . . . . .
O8 O 0.31738(6) 0.5082(2) 0.79836(11) 0.0460(6) Uani 1 1 d . . . . .
O9 O 0.27825(7) 0.4524(2) 0.86276(10) 0.0493(6) Uani 1 1 d . . . . .
O10 O 0.18749(5) 0.2828(2) 0.41874(9) 0.0313(4) Uani 1 1 d . . . . .
O11 O 0.14875(6) 0.2884(2) 0.32480(11) 0.0445(5) Uani 1 1 d . . . . .
O12 O 0.17262(7) 0.4733(2) 0.36872(11) 0.0481(6) Uani 1 1 d . . . . .
O13 O 0.0306(6) 0.186(2) 0.4539(8) 0.023(2) Uani 0.5 1 d . U P A -1
O14 O -0.00219(18) 0.0636(5) 0.5072(4) 0.094(2) Uani 0.5 1 d . . P A -1
O15 O 0.0258(3) -0.0169(6) 0.4382(4) 0.125(3) Uani 0.5 1 d . . P A -1
O16 O 0.00736(17) -0.0337(6) 0.3404(4) 0.082(2) Uani 0.5 1 d . . P B 2
O17 O 0.02170(13) 0.1716(5) 0.3239(2) 0.0530(13) Uani 0.5 1 d . . P B 2
O18 O 0.000000 0.0293(6) 0.250000 0.114(2) Uani 1 2 d S T P B 2
O19 O 0.0320(6) 0.188(2) 0.4657(8) 0.029(3) Uani 0.5 1 d D U P A 2
N1 N 0.20720(6) 0.0080(2) 0.46314(10) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.13889(6) 0.0089(2) 0.38855(10) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.07866(6) 0.4507(2) 0.48437(11) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.05328(6) 0.3388(2) 0.58103(10) 0.0265(5) Uani 1 1 d . . . . .
N5 N 0.08966(7) -0.4402(2) 0.73851(11) 0.0307(5) Uani 1 1 d . . . . .
N6 N 0.28674(7) 0.4627(2) 0.80855(11) 0.0314(5) Uani 1 1 d . . . . .
N7 N 0.16920(6) 0.3492(3) 0.36949(12) 0.0306(5) Uani 1 1 d . . . . .
N8 N 0.01889(14) 0.0790(5) 0.4670(2) 0.0265(10) Uani 0.5 1 d . . P A -1
N9 N 0.01108(16) 0.0551(8) 0.3034(4) 0.0579(17) Uani 0.5 1 d . . P B 2
C1 C 0.24186(7) 0.0205(3) 0.50103(13) 0.0275(6) Uani 1 1 d . . . . .
H1 H 0.245038 0.084958 0.535203 0.033 Uiso 1 1 calc R U . . .
C2 C 0.27361(8) -0.0563(3) 0.49289(16) 0.0396(7) Uani 1 1 d . . . . .
H2 H 0.298199 -0.044318 0.520126 0.048 Uiso 1 1 calc R U . . .
C3 C 0.26805(9) -0.1505(3) 0.44385(18) 0.0491(9) Uani 1 1 d . . . . .
H3 H 0.289033 -0.206095 0.437518 0.059 Uiso 1 1 calc R U . . .
C4 C 0.23266(9) -0.1655(3) 0.40394(17) 0.0439(8) Uani 1 1 d . . . . .
H4 H 0.228988 -0.230823 0.370158 0.053 Uiso 1 1 calc R U . . .
C5 C 0.20224(8) -0.0832(3) 0.41379(13) 0.0275(6) Uani 1 1 d . . . . .
C6 C 0.16362(8) -0.0832(3) 0.37217(13) 0.0280(6) Uani 1 1 d . . . . .
C7 C 0.15272(10) -0.1651(3) 0.31809(15) 0.0406(7) Uani 1 1 d . . . . .
H7 H 0.170241 -0.229799 0.306773 0.049 Uiso 1 1 calc R U . . .
C8 C 0.11627(11) -0.1516(3) 0.28101(16) 0.0514(9) Uani 1 1 d . . . . .
H8 H 0.108518 -0.205675 0.243356 0.062 Uiso 1 1 calc R U . . .
C9 C 0.09129(10) -0.0594(3) 0.29892(17) 0.0490(9) Uani 1 1 d . . . . .
H9 H 0.065836 -0.050418 0.274307 0.059 Uiso 1 1 calc R U . . .
C10 C 0.10327(9) 0.0205(3) 0.35290(14) 0.0372(7) Uani 1 1 d . . . . .
H10 H 0.085913 0.084893 0.364985 0.045 Uiso 1 1 calc R U . . .
C11 C 0.09363(8) 0.4976(3) 0.43433(15) 0.0336(7) Uani 1 1 d . . . . .
H11 H 0.107828 0.438603 0.411700 0.040 Uiso 1 1 calc R U . . .
C12 C 0.08880(9) 0.6309(3) 0.41480(18) 0.0447(8) Uani 1 1 d . . . . .
H12 H 0.099987 0.663522 0.379685 0.054 Uiso 1 1 calc R U . . .
C13 C 0.06764(10) 0.7148(3) 0.44695(18) 0.0462(8) Uani 1 1 d . . . . .
H13 H 0.064390 0.806615 0.434657 0.055 Uiso 1 1 calc R U . . .
C14 C 0.05106(9) 0.6651(3) 0.49736(16) 0.0384(7) Uani 1 1 d . . . . .
H14 H 0.035504 0.721290 0.518864 0.046 Uiso 1 1 calc R U . . .
C15 C 0.05750(7) 0.5322(3) 0.51593(13) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.04234(7) 0.4679(3) 0.56940(12) 0.0259(6) Uani 1 1 d . . . . .
C17 C 0.01791(8) 0.5309(3) 0.60543(14) 0.0371(7) Uani 1 1 d . . . . .
H17 H 0.010229 0.621603 0.596736 0.044 Uiso 1 1 calc R U . . .
C18 C 0.00496(8) 0.4598(4) 0.65400(14) 0.0442(9) Uani 1 1 d . . . . .
H18 H -0.011476 0.501649 0.679492 0.053 Uiso 1 1 calc R U . . .
C19 C 0.01595(8) 0.3284(4) 0.66525(14) 0.0423(8) Uani 1 1 d . . . . .
H19 H 0.007168 0.278165 0.698419 0.051 Uiso 1 1 calc R U . . .
C20 C 0.04014(8) 0.2698(3) 0.62741(13) 0.0343(7) Uani 1 1 d . . . . .
H20 H 0.047506 0.178370 0.634704 0.041 Uiso 1 1 calc R U . . .
C21 C 0.11292(7) -0.0158(3) 0.56434(12) 0.0230(5) Uani 1 1 d . . . . .
C22 C 0.10670(7) -0.1272(3) 0.61015(12) 0.0236(5) Uani 1 1 d . . . . .
C23 C 0.12950(8) -0.2412(3) 0.61467(15) 0.0359(7) Uani 1 1 d . . . . .
H23 H 0.149104 -0.248533 0.588993 0.043 Uiso 1 1 calc R U . . .
C24 C 0.12398(9) -0.3450(3) 0.65640(15) 0.0383(7) Uani 1 1 d . . . . .
H24 H 0.138984 -0.424933 0.658646 0.046 Uiso 1 1 calc R U . . .
C25 C 0.09627(8) -0.3292(3) 0.69435(12) 0.0264(6) Uani 1 1 d . . . . .
C26 C 0.07284(9) -0.2190(3) 0.69059(15) 0.0369(7) Uani 1 1 d . . . . .
H26 H 0.053505 -0.211733 0.716814 0.044 Uiso 1 1 calc R U . . .
C27 C 0.07811(9) -0.1183(3) 0.64742(14) 0.0362(7) Uani 1 1 d . . . . .
H27 H 0.061774 -0.041451 0.643302 0.043 Uiso 1 1 calc R U . . .
C28 C 0.17379(7) 0.2851(3) 0.59151(12) 0.0213(5) Uani 1 1 d . . . . .
C29 C 0.20396(7) 0.3293(2) 0.64847(12) 0.0206(5) Uani 1 1 d . . . . .
C30 C 0.24334(7) 0.3193(3) 0.64713(13) 0.0262(6) Uani 1 1 d . . . . .
H30 H 0.251491 0.281039 0.610169 0.031 Uiso 1 1 calc R U . . .
C31 C 0.27070(7) 0.3642(3) 0.69887(12) 0.0278(6) Uani 1 1 d . . . . .
H31 H 0.297560 0.359695 0.697613 0.033 Uiso 1 1 calc R U . . .
C32 C 0.25783(7) 0.4161(3) 0.75255(13) 0.0255(5) Uani 1 1 d . . . . .
C33 C 0.21921(7) 0.4258(3) 0.75604(13) 0.0261(6) Uani 1 1 d . . . . .
H33 H 0.211319 0.461647 0.793730 0.031 Uiso 1 1 calc R U . . .
C34 C 0.19221(7) 0.3824(3) 0.70366(12) 0.0232(5) Uani 1 1 d . . . . .
H34 H 0.165393 0.388711 0.705100 0.028 Uiso 1 1 calc R U . . .
H1W H 0.0317(19) 0.179(7) 0.4241(14) 0.03(2) Uiso 0.5 1 d D . P C 2
H2W H 0.023(5) 0.114(9) 0.478(5) 0.25(11) Uiso 0.5 1 d D . P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.7845(16) . ?
Mn1 O6 1.9624(17) . ?
Mn1 N2 2.064(2) . ?
Mn1 N1 2.079(2) . ?
Mn1 O2 2.2040(17) . ?
Mn1 O10 2.2257(18) . ?
Mn1 Mn2 3.1711(5) . ?
Mn2 O1 1.7840(16) . ?
Mn2 O3 1.9420(19) . ?
Mn2 N3 2.063(2) . ?
Mn2 N4 2.078(2) . ?
Mn2 O7 2.1949(18) . ?
Mn2 O19 2.20(2) . ?
Mn2 O13 2.34(2) . ?
O2 C21 1.248(3) . ?
O3 C21 1.276(3) . ?
O4 N5 1.211(3) . ?
O5 N5 1.221(3) . ?
O6 C28 1.271(3) . ?
O7 C28 1.245(3) . ?
O8 N6 1.222(3) . ?
O9 N6 1.226(3) . ?
O10 N7 1.289(3) . ?
O11 N7 1.227(3) . ?
O12 N7 1.240(3) . ?
O13 N8 1.19(2) . ?
O14 N8 1.227(7) . ?
O15 N8 1.175(7) . ?
O16 N9 1.196(8) . ?
O17 N9 1.267(8) . ?
O18 N9 1.139(7) 2 ?
O18 N9 1.139(7) . ?
O19 H1W 0.87(2) . ?
O19 H2W 0.86(2) . ?
N1 C1 1.330(3) . ?
N1 C5 1.359(3) . ?
N2 C10 1.338(3) . ?
N2 C6 1.350(3) . ?
N3 C11 1.336(3) . ?
N3 C15 1.351(3) . ?
N4 C20 1.336(3) . ?
N4 C16 1.350(3) . ?
N5 C25 1.484(3) . ?
N6 C32 1.475(3) . ?
C1 C2 1.388(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(4) . ?
C6 C7 1.387(4) . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.468(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.505(3) . ?
C22 C23 1.381(4) . ?
C22 C27 1.382(3) . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(4) . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.505(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.397(3) . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(4) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 H34 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 O6 99.37(8) . . ?
O1 Mn1 N2 90.92(8) . . ?
O6 Mn1 N2 169.58(8) . . ?
O1 Mn1 N1 168.27(8) . . ?
O6 Mn1 N1 91.80(8) . . ?
N2 Mn1 N1 78.05(8) . . ?
O1 Mn1 O2 93.40(7) . . ?
O6 Mn1 O2 89.57(7) . . ?
N2 Mn1 O2 88.15(8) . . ?
N1 Mn1 O2 90.26(7) . . ?
O1 Mn1 O10 91.82(7) . . ?
O6 Mn1 O10 84.38(7) . . ?
N2 Mn1 O10 97.04(8) . . ?
N1 Mn1 O10 85.66(7) . . ?
O2 Mn1 O10 172.59(7) . . ?
O1 Mn1 Mn2 27.29(5) . . ?
O6 Mn1 Mn2 79.69(5) . . ?
N2 Mn1 Mn2 109.44(6) . . ?
N1 Mn1 Mn2 162.50(6) . . ?
O2 Mn1 Mn2 74.55(4) . . ?
O10 Mn1 Mn2 108.43(5) . . ?
O1 Mn2 O3 99.69(8) . . ?
O1 Mn2 N3 90.90(8) . . ?
O3 Mn2 N3 169.41(8) . . ?
O1 Mn2 N4 168.32(9) . . ?
O3 Mn2 N4 91.63(8) . . ?
N3 Mn2 N4 77.80(9) . . ?
O1 Mn2 O7 93.70(7) . . ?
O3 Mn2 O7 87.53(8) . . ?
N3 Mn2 O7 91.80(8) . . ?
N4 Mn2 O7 89.60(7) . . ?
O1 Mn2 O19 95.3(5) . . ?
O3 Mn2 O19 86.9(6) . . ?
N3 Mn2 O19 92.1(6) . . ?
N4 Mn2 O19 82.4(5) . . ?
O7 Mn2 O19 170.1(5) . . ?
O1 Mn2 O13 90.7(4) . . ?
O3 Mn2 O13 89.6(5) . . ?
N3 Mn2 O13 90.3(5) . . ?
N4 Mn2 O13 86.5(4) . . ?
O7 Mn2 O13 175.1(5) . . ?
O1 Mn2 Mn1 27.30(5) . . ?
O3 Mn2 Mn1 79.64(5) . . ?
N3 Mn2 Mn1 110.37(6) . . ?
N4 Mn2 Mn1 162.08(6) . . ?
O7 Mn2 Mn1 74.52(5) . . ?
O19 Mn2 Mn1 112.5(5) . . ?
O13 Mn2 Mn1 108.9(4) . . ?
Mn2 O1 Mn1 125.41(10) . . ?
C21 O2 Mn1 126.76(17) . . ?
C21 O3 Mn2 132.18(16) . . ?
C28 O6 Mn1 131.56(16) . . ?
C28 O7 Mn2 127.78(17) . . ?
N7 O10 Mn1 122.55(15) . . ?
N8 O13 Mn2 115.7(11) . . ?
N9 O18 N9 153.9(11) 2 . ?
Mn2 O19 H1W 113(5) . . ?
Mn2 O19 H2W 117(10) . . ?
H1W O19 H2W 106(5) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Mn1 125.13(17) . . ?
C5 N1 Mn1 115.55(17) . . ?
C10 N2 C6 119.8(2) . . ?
C10 N2 Mn1 123.5(2) . . ?
C6 N2 Mn1 116.64(17) . . ?
C11 N3 C15 120.1(2) . . ?
C11 N3 Mn2 123.24(19) . . ?
C15 N3 Mn2 116.56(18) . . ?
C20 N4 C16 119.6(2) . . ?
C20 N4 Mn2 124.29(19) . . ?
C16 N4 Mn2 116.02(17) . . ?
O4 N5 O5 124.0(2) . . ?
O4 N5 C25 118.0(2) . . ?
O5 N5 C25 118.0(2) . . ?
O8 N6 O9 124.3(2) . . ?
O8 N6 C32 118.6(2) . . ?
O9 N6 C32 117.1(2) . . ?
O11 N7 O12 121.7(3) . . ?
O11 N7 O10 119.3(2) . . ?
O12 N7 O10 119.0(3) . . ?
O15 N8 O13 119.8(10) . . ?
O15 N8 O14 117.0(6) . . ?
O13 N8 O14 123.0(10) . . ?
O18 N9 O16 113.9(8) . . ?
O18 N9 O17 124.2(8) . . ?
O16 N9 O17 121.2(7) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.6(3) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 124.3(3) . . ?
N2 C6 C7 120.7(3) . . ?
N2 C6 C5 114.7(2) . . ?
C7 C6 C5 124.6(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.2(3) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N3 C11 C12 121.2(3) . . ?
N3 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 120.9(3) . . ?
N3 C15 C16 114.7(2) . . ?
C14 C15 C16 124.4(2) . . ?
N4 C16 C17 121.0(3) . . ?
N4 C16 C15 114.8(2) . . ?
C17 C16 C15 124.1(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N4 C20 C19 121.6(3) . . ?
N4 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O2 C21 O3 126.2(2) . . ?
O2 C21 C22 119.1(2) . . ?
O3 C21 C22 114.7(2) . . ?
C23 C22 C27 119.1(2) . . ?
C23 C22 C21 119.8(2) . . ?
C27 C22 C21 121.0(2) . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C26 C25 C24 122.9(3) . . ?
C26 C25 N5 118.2(2) . . ?
C24 C25 N5 118.8(2) . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C22 C27 C26 121.2(3) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O7 C28 O6 126.2(2) . . ?
O7 C28 C29 118.3(2) . . ?
O6 C28 C29 115.5(2) . . ?
C30 C29 C34 119.3(2) . . ?
C30 C29 C28 121.4(2) . . ?
C34 C29 C28 119.3(2) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 118.0(2) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C33 C32 C31 122.8(2) . . ?
C33 C32 N6 118.6(2) . . ?
C31 C32 N6 118.6(2) . . ?
C32 C33 C34 118.5(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C29 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?

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
O19 H1W O17 0.87(2) 2.06(3) 2.919(18) 170(7) .
O19 H2W O14 0.86(2) 1.96(4) 2.81(3) 171(9) 5_556

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Compound12
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxvb
_database_code_depnum_ccdc_archive 'CCDC 1835443'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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 H26 Mn2 N10 O5'
_chemical_formula_sum            'C34 H26 Mn2 N10 O5'
_chemical_formula_weight         764.53

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   16.2539(10)
_cell_length_b                   25.9567(17)
_cell_length_c                   9.5595(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.585(3)
_cell_angle_gamma                90
_cell_volume                     3951.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8923
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      27.21

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13310
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.500
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4488
_reflns_number_gt                2491
_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 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0891P)²] 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         4488
_refine_ls_number_parameters     231
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.015 415 222 ' '
2 0.500 0.500 0.015 415 222 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


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 0.07156(4) 0.31307(2) 0.16107(6) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.11819(16) 0.36339(10) 0.3342(3) 0.0395(6) Uani 1 1 d . . . . .
O2 O -0.00326(16) 0.37254(10) 0.0743(2) 0.0392(6) Uani 1 1 d . . . . .
O3 O 0.000000 0.27991(14) 0.250000 0.0434(9) Uani 1 2 d S T P . .
N4 N 0.1725(2) 0.26280(12) 0.2451(3) 0.0419(8) Uani 1 1 d . . . . .
N5 N 0.1686(2) 0.33985(12) 0.0681(3) 0.0375(8) Uani 1 1 d . . . . .
N6 N 0.0349(2) 0.26715(14) -0.0265(3) 0.0457(9) Uani 1 1 d . . . . .
C7 C 0.0770(3) 0.38440(14) 0.4158(4) 0.0351(9) Uani 1 1 d . . . . .
C8 C 0.1991(3) 0.44075(16) 0.5072(4) 0.0453(10) Uani 1 1 d . . . . .
H8 H 0.230069 0.421332 0.451229 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2459(3) 0.27165(15) 0.2034(4) 0.0411(10) Uani 1 1 d . . . . .
C11 C 0.2435(3) 0.31597(15) 0.1047(4) 0.0393(9) Uani 1 1 d . . . . .
C12 C 0.0732(3) 0.45563(17) 0.5917(4) 0.0488(11) Uani 1 1 d . . . . .
H12 H 0.017215 0.446178 0.595147 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1169(2) 0.42752(15) 0.5084(4) 0.0368(9) Uani 1 1 d . . . . .
C14 C 0.1611(3) 0.37885(16) -0.0235(4) 0.0465(11) Uani 1 1 d . . . . .
H14 H 0.108536 0.395970 -0.048993 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2271(3) 0.39524(18) -0.0827(4) 0.0542(12) Uani 1 1 d . . . . .
H16 H 0.220065 0.422653 -0.149862 0.065 Uiso 1 1 calc R U . . .
N17 N 0.0054(3) 0.22600(18) -0.0271(4) 0.0616(10) Uani 1 1 d . . . . .
C18 C 0.2366(3) 0.48187(17) 0.5866(4) 0.0567(12) Uani 1 1 d . . . . .
H18 H 0.293129 0.490827 0.585638 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3163(3) 0.24172(18) 0.2505(4) 0.0545(12) Uani 1 1 d . . . . .
H19 H 0.367310 0.248443 0.219574 0.065 Uiso 1 1 calc R U . . .
C20 C 0.1908(3) 0.50996(18) 0.6677(4) 0.0607(13) Uani 1 1 d . . . . .
H20 H 0.216127 0.538424 0.722418 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1684(3) 0.22386(16) 0.3346(4) 0.0525(12) Uani 1 1 d . . . . .
H21 H 0.116814 0.216874 0.363108 0.063 Uiso 1 1 calc R U . . .
N23 N -0.0224(3) 0.18387(19) -0.0282(6) 0.0901(16) Uani 1 1 d . . . . .
C24 C 0.2378(4) 0.19339(19) 0.3870(5) 0.0675(15) Uani 1 1 d . . . . .
H24 H 0.233976 0.166641 0.453234 0.081 Uiso 1 1 calc R U . . .
C25 C 0.3021(3) 0.37155(18) -0.0432(5) 0.0594(13) Uani 1 1 d . . . . .
H25 H 0.348925 0.382881 -0.080514 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3108(3) 0.2018(2) 0.3437(5) 0.0662(14) Uani 1 1 d . . . . .
H26 H 0.358040 0.180352 0.377201 0.079 Uiso 1 1 calc R U . . .
C2 C 0.3105(3) 0.33130(18) 0.0504(5) 0.0573(12) Uani 1 1 d . . . . .
H2 H 0.362864 0.314109 0.077261 0.069 Uiso 1 1 calc R U . . .
C3 C 0.1094(3) 0.49710(17) 0.6697(4) 0.0559(12) Uani 1 1 d . . . . .
H3 H 0.078126 0.516735 0.724809 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 1.7928(19) . ?
Mn1 O2 2.036(3) . ?
Mn1 N5 2.079(3) . ?
Mn1 N4 2.123(3) . ?
Mn1 O1 2.125(3) . ?
Mn1 N6 2.136(3) . ?
Mn1 Mn1 3.1452(11) 2 ?
O1 C7 1.250(4) . ?
O2 C7 1.259(4) 2 ?
N4 C21 1.335(5) . ?
N4 C10 1.352(5) . ?
N5 C14 1.328(5) . ?
N5 C11 1.348(5) . ?
N6 N17 1.171(5) . ?
C7 C13 1.492(5) . ?
C8 C18 1.378(6) . ?
C8 C13 1.382(6) . ?
C8 H8 0.9500 . ?
C10 C19 1.382(6) . ?
C10 C11 1.483(5) . ?
C11 C2 1.357(6) . ?
C12 C3 1.373(6) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C14 C16 1.378(6) . ?
C14 H14 0.9500 . ?
C16 C25 1.349(6) . ?
C16 H16 0.9500 . ?
N17 N23 1.183(5) . ?
C18 C20 1.385(6) . ?
C18 H18 0.9500 . ?
C19 C26 1.382(6) . ?
C19 H19 0.9500 . ?
C20 C3 1.368(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.386(6) . ?
C21 H21 0.9500 . ?
C24 C26 1.350(7) . ?
C24 H24 0.9500 . ?
C25 C2 1.364(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 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
O3 Mn1 O2 99.55(11) . . ?
O3 Mn1 N5 169.51(13) . . ?
O2 Mn1 N5 90.84(11) . . ?
O3 Mn1 N4 92.92(12) . . ?
O2 Mn1 N4 166.63(12) . . ?
N5 Mn1 N4 76.85(12) . . ?
O3 Mn1 O1 95.14(10) . . ?
O2 Mn1 O1 86.66(10) . . ?
N5 Mn1 O1 86.84(11) . . ?
N4 Mn1 O1 87.46(11) . . ?
O3 Mn1 N6 91.84(12) . . ?
O2 Mn1 N6 92.17(12) . . ?
N5 Mn1 N6 86.30(12) . . ?
N4 Mn1 N6 92.22(13) . . ?
O1 Mn1 N6 173.02(12) . . ?
O3 Mn1 Mn1 28.70(10) . 2 ?
O2 Mn1 Mn1 76.95(7) . 2 ?
N5 Mn1 Mn1 159.71(8) . 2 ?
N4 Mn1 Mn1 113.24(9) . 2 ?
O1 Mn1 Mn1 76.45(7) . 2 ?
N6 Mn1 Mn1 110.00(10) . 2 ?
C7 O1 Mn1 127.0(2) . . ?
C7 O2 Mn1 130.9(2) 2 . ?
Mn1 O3 Mn1 122.6(2) . 2 ?
C21 N4 C10 118.6(4) . . ?
C21 N4 Mn1 125.0(3) . . ?
C10 N4 Mn1 116.4(2) . . ?
C14 N5 C11 118.7(3) . . ?
C14 N5 Mn1 124.0(3) . . ?
C11 N5 Mn1 117.3(2) . . ?
N17 N6 Mn1 123.9(3) . . ?
O1 C7 O2 125.3(3) . 2 ?
O1 C7 C13 118.3(4) . . ?
O2 C7 C13 116.5(3) 2 . ?
C18 C8 C13 120.6(4) . . ?
C18 C8 H8 119.7 . . ?
C13 C8 H8 119.7 . . ?
N4 C10 C19 122.1(4) . . ?
N4 C10 C11 114.0(3) . . ?
C19 C10 C11 123.9(4) . . ?
N5 C11 C2 121.2(4) . . ?
N5 C11 C10 115.4(3) . . ?
C2 C11 C10 123.4(4) . . ?
C3 C12 C13 121.0(4) . . ?
C3 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.0(4) . . ?
C12 C13 C7 121.8(4) . . ?
C8 C13 C7 119.2(4) . . ?
N5 C14 C16 122.0(4) . . ?
N5 C14 H14 119.0 . . ?
C16 C14 H14 119.0 . . ?
C25 C16 C14 118.6(4) . . ?
C25 C16 H16 120.7 . . ?
C14 C16 H16 120.7 . . ?
N6 N17 N23 178.3(5) . . ?
C8 C18 C20 119.2(5) . . ?
C8 C18 H18 120.4 . . ?
C20 C18 H18 120.4 . . ?
C10 C19 C26 118.3(4) . . ?
C10 C19 H19 120.8 . . ?
C26 C19 H19 120.8 . . ?
C3 C20 C18 120.6(4) . . ?
C3 C20 H20 119.7 . . ?
C18 C20 H20 119.7 . . ?
N4 C21 C24 121.5(4) . . ?
N4 C21 H21 119.2 . . ?
C24 C21 H21 119.2 . . ?
C26 C24 C21 119.9(4) . . ?
C26 C24 H24 120.0 . . ?
C21 C24 H24 120.0 . . ?
C16 C25 C2 119.9(4) . . ?
C16 C25 H25 120.1 . . ?
C2 C25 H25 120.1 . . ?
C24 C26 C19 119.6(4) . . ?
C24 C26 H26 120.2 . . ?
C19 C26 H26 120.2 . . ?
C11 C2 C25 119.6(4) . . ?
C11 C2 H2 120.2 . . ?
C25 C2 H2 120.2 . . ?
C20 C3 C12 119.5(4) . . ?
C20 C3 H3 120.2 . . ?
C12 C3 H3 120.2 . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_Compound5
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxxd
_database_code_depnum_ccdc_archive 'CCDC 1835445'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         'C36 H28 Mn2 N6 O7, 2 (N O3), 2 (C2 H3 N)'
_chemical_formula_sum            'C40 H34 Mn2 N10 O13'
_chemical_formula_weight         972.65

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.5022(18)
_cell_length_b                   36.337(3)
_cell_length_c                   10.6262(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.520(2)
_cell_angle_gamma                90
_cell_volume                     8499.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8964
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      21.23

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             3984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.672
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11268
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         21.296
_diffrn_reflns_theta_full        21.296
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             4528
_reflns_number_gt                3282
_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 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0452P)²+18.4504P] 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         4528
_refine_ls_number_parameters     652
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.035
_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 0.34182(3) 0.11880(2) 0.45873(7) 0.0261(2) Uani 1 1 d . . . . .
Mn2 Mn 0.23394(3) 0.16628(2) 0.26554(7) 0.0230(2) Uani 1 1 d . . . . .
O1 O 0.31245(12) 0.15948(9) 0.3649(3) 0.0258(9) Uani 1 1 d . . . . .
O2 O 0.27077(14) 0.11463(10) 0.5404(3) 0.0311(9) Uani 1 1 d . . . . .
O3 O 0.19875(13) 0.15050(10) 0.3990(3) 0.0245(8) Uani 1 1 d . . . . .
O4 O 0.30037(14) 0.08074(10) 0.3230(3) 0.0286(9) Uani 1 1 d . . . . .
O5 O 0.22316(13) 0.11235(10) 0.1792(3) 0.0289(9) Uani 1 1 d . . . . .
O6 O 0.42086(15) 0.11777(11) 0.3968(4) 0.0348(9) Uani 1 1 d D . . . .
H1W H 0.435(2) 0.0990(8) 0.373(5) 0.052 Uiso 1 1 d D U . . .
H2W H 0.429(2) 0.1382(8) 0.366(5) 0.052 Uiso 1 1 d D U . . .
O7 O 0.22737(14) 0.22252(10) 0.3394(3) 0.0288(9) Uani 1 1 d D . . . .
H3W H 0.2589(15) 0.2366(12) 0.371(4) 0.043 Uiso 1 1 d D U . . .
H4W H 0.2124(18) 0.2214(14) 0.403(3) 0.043 Uiso 1 1 d D U . . .
O8 O 0.17984(15) 0.23086(11) 0.5428(3) 0.0446(11) Uani 1 1 d . . . . .
O9 O 0.08694(16) 0.22122(12) 0.4125(4) 0.0514(12) Uani 1 1 d . . . . .
O10 O 0.10633(16) 0.23893(12) 0.6185(4) 0.0500(12) Uani 1 1 d . . . . .
O11 O 0.4603(3) 0.1477(3) 0.1654(8) 0.060(2) Uani 0.5 1 d D . P . .
O12 O 0.4738(5) 0.1819(3) 0.3322(10) 0.065(3) Uani 0.5 1 d D U P . .
O13 O 0.5455(4) 0.1764(3) 0.2377(12) 0.068(3) Uani 0.5 1 d D U P . .
O14 O 0.5404(4) -0.0867(3) 0.8511(8) 0.064(3) Uani 0.5 1 d . . P . .
O15 O 0.4542(5) -0.0598(4) 0.7816(17) 0.066(4) Uani 0.5 1 d . . P . .
O16 O 0.5101(7) -0.0591(4) 0.6564(11) 0.049(3) Uani 0.5 1 d . . P . .
N1 N 0.38586(15) 0.07848(13) 0.5975(4) 0.0267(11) Uani 1 1 d . . . . .
N2 N 0.38982(16) 0.14984(14) 0.6271(4) 0.0275(11) Uani 1 1 d . . . . .
N3 N 0.15043(15) 0.18096(11) 0.1285(4) 0.0239(10) Uani 1 1 d . . . . .
N4 N 0.25757(16) 0.18774(11) 0.1107(4) 0.0227(10) Uani 1 1 d . . . . .
N5 N 0.05367(19) 0.11673(13) 0.9152(5) 0.0411(13) Uani 1 1 d . . . . .
N6 N 0.1364(2) -0.06844(15) -0.1631(5) 0.0437(13) Uani 1 1 d . . . . .
N7 N 0.1230(2) 0.23038(13) 0.5239(5) 0.0365(12) Uani 1 1 d . . . . .
N8 N 0.500000 0.17074(15) 0.250000 0.062(2) Uani 1 2 d DS T P . .
N9 N 0.500000 -0.0683(2) 0.750000 0.0442(19) Uani 1 2 d S T P . .
N10 N 0.3263(3) -0.0383(2) 0.4180(7) 0.080(2) Uani 1 1 d D . . . .
N11 N 0.000000 0.1314(3) 0.250000 0.066(2) Uani 1 2 d DS T P A 1
N12 N 0.0206(5) 0.0207(4) 0.6820(11) 0.087(5) Uani 0.5 1 d D . P B 2
C1 C 0.3901(2) 0.18616(19) 0.6326(5) 0.0381(15) Uani 1 1 d . . . . .
H1 H 0.368404 0.199578 0.553596 0.046 Uiso 1 1 calc R U . . .
C2 C 0.4208(2) 0.20543(18) 0.7493(6) 0.0461(16) Uani 1 1 d . . . . .
H2 H 0.419956 0.231562 0.750495 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4522(2) 0.18610(19) 0.8624(5) 0.0412(15) Uani 1 1 d . . . . .
H3 H 0.474157 0.198760 0.943113 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4521(2) 0.14823(19) 0.8594(5) 0.0387(16) Uani 1 1 d . . . . .
H4 H 0.473558 0.134485 0.937789 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4201(2) 0.13051(17) 0.7400(5) 0.0281(14) Uani 1 1 d . . . . .
C6 C 0.4175(2) 0.09044(17) 0.7243(5) 0.0278(14) Uani 1 1 d . . . . .
C7 C 0.4440(2) 0.06593(19) 0.8269(5) 0.0373(15) Uani 1 1 d . . . . .
H7 H 0.465236 0.074461 0.915506 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4393(2) 0.0289(2) 0.7988(6) 0.0416(16) Uani 1 1 d . . . . .
H8 H 0.457385 0.011617 0.868684 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4087(2) 0.01657(17) 0.6703(6) 0.0389(15) Uani 1 1 d . . . . .
H9 H 0.406058 -0.008959 0.649787 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3819(2) 0.04228(18) 0.5721(5) 0.0335(14) Uani 1 1 d . . . . .
H10 H 0.359794 0.034063 0.483462 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0985(2) 0.17991(15) 0.1536(5) 0.0302(14) Uani 1 1 d . . . . .
H11 H 0.097695 0.167570 0.231753 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0459(2) 0.19637(16) 0.0684(6) 0.0357(15) Uani 1 1 d . . . . .
H12 H 0.009638 0.195685 0.088782 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0468(2) 0.21367(17) -0.0458(6) 0.0406(15) Uani 1 1 d . . . . .
H13 H 0.011178 0.225324 -0.104512 0.049 Uiso 1 1 calc R U . . .
C14 C 0.0993(2) 0.21406(16) -0.0747(5) 0.0327(14) Uani 1 1 d . . . . .
H14 H 0.100335 0.225419 -0.154438 0.039 Uiso 1 1 calc R U . . .
C15 C 0.1511(2) 0.19749(14) 0.0149(5) 0.0257(13) Uani 1 1 d . . . . .
C16 C 0.2114(2) 0.19847(14) 0.0001(5) 0.0230(12) Uani 1 1 d . . . . .
C17 C 0.2215(2) 0.20988(15) -0.1146(5) 0.0306(14) Uani 1 1 d . . . . .
H17 H 0.188652 0.217196 -0.192322 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2808(2) 0.21040(15) -0.1137(5) 0.0347(14) Uani 1 1 d . . . . .
H18 H 0.288753 0.217486 -0.191963 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3275(2) 0.20065(15) 0.0004(5) 0.0336(14) Uani 1 1 d . . . . .
H19 H 0.368305 0.201725 0.003364 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3147(2) 0.18929(14) 0.1107(5) 0.0294(14) Uani 1 1 d . . . . .
H20 H 0.347195 0.182302 0.189539 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2207(2) 0.13122(15) 0.5038(5) 0.0274(13) Uani 1 1 d . . . . .
C22 C 0.1835(2) 0.12811(14) 0.5922(5) 0.0243(13) Uani 1 1 d . . . . .
C23 C 0.2073(2) 0.1120(2) 0.7157(6) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.247648 0.102656 0.744237 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1744(2) 0.1088(2) 0.7999(6) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.191640 0.097403 0.885336 0.078 Uiso 1 1 calc R U . . .
C25 C 0.1159(2) 0.12266(15) 0.7580(5) 0.0287(13) Uani 1 1 d . . . . .
C26 C 0.0918(2) 0.13905(16) 0.6354(6) 0.0378(15) Uani 1 1 d . . . . .
H26 H 0.051631 0.148587 0.606926 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1255(2) 0.14187(16) 0.5522(5) 0.0367(15) Uani 1 1 d . . . . .
H27 H 0.108359 0.153393 0.466961 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0810(2) 0.11931(16) 0.8455(5) 0.0322(14) Uani 1 1 d . . . . .
C29 C 0.2511(2) 0.08305(16) 0.2211(5) 0.0243(13) Uani 1 1 d . . . . .
C30 C 0.2268(2) 0.04857(15) 0.1468(5) 0.0243(13) Uani 1 1 d . . . . .
C31 C 0.1677(2) 0.04853(15) 0.0569(5) 0.0313(14) Uani 1 1 d . . . . .
H31 H 0.142945 0.069695 0.048694 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1445(2) 0.01779(16) -0.0214(5) 0.0336(14) Uani 1 1 d . . . . .
H32 H 0.103999 0.017929 -0.083902 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1804(2) -0.01296(15) -0.0079(5) 0.0303(14) Uani 1 1 d . . . . .
C34 C 0.2385(2) -0.01381(16) 0.0859(5) 0.0335(14) Uani 1 1 d . . . . .
H34 H 0.262662 -0.035383 0.097243 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2613(2) 0.01719(16) 0.1632(5) 0.0316(14) Uani 1 1 d . . . . .
H35 H 0.301148 0.016727 0.228350 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1566(2) -0.04390(18) -0.0929(6) 0.0354(15) Uani 1 1 d . . . . .
C37 C 0.3318(3) -0.0673(3) 0.4662(7) 0.064(2) Uani 1 1 d D . . . .
C38 C 0.3382(3) -0.1036(2) 0.5244(8) 0.086(3) Uani 1 1 d D . . . .
H38A H 0.297866 -0.113985 0.509302 0.129 Uiso 1 1 calc R U . . .
H38B H 0.360873 -0.102001 0.621145 0.129 Uiso 1 1 calc R U . . .
H38C H 0.360177 -0.119385 0.482239 0.129 Uiso 1 1 calc R U . . .
C39 C -0.0008(5) 0.1059(3) 0.3252(12) 0.045(3) Uani 0.5 1 d D . P A 1
C40 C 0.0012(7) 0.0715(4) 0.3997(16) 0.055(5) Uani 0.5 1 d D . P A 1
H40A H 0.019132 0.051968 0.362012 0.083 Uiso 0.5 1 calc R U P A 1
H42C H -0.040125 0.064477 0.392130 0.083 Uiso 0.5 1 calc R U P A 1
H40C H 0.025936 0.075190 0.494475 0.083 Uiso 0.5 1 calc R U P A 1
C41 C 0.0159(5) 0.0345(4) 0.5787(15) 0.060(4) Uani 0.5 1 d D . P B 2
C42 C 0.0087(8) 0.0495(6) 0.4490(16) 0.079(6) Uani 0.5 1 d D . P B 2
H42A H -0.003344 0.029936 0.381422 0.118 Uiso 0.5 1 calc R U P B 2
H42B H 0.047250 0.060288 0.451073 0.118 Uiso 0.5 1 calc R U P B 2
H12C H -0.022725 0.068619 0.426156 0.118 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.781(3) . ?
Mn1 O4 1.989(3) . ?
Mn1 N1 2.079(4) . ?
Mn1 N2 2.081(4) . ?
Mn1 O2 2.140(3) . ?
Mn1 O6 2.178(3) . ?
Mn1 Mn2 3.1576(10) . ?
Mn2 O1 1.793(3) . ?
Mn2 O3 1.961(3) . ?
Mn2 N3 2.062(4) . ?
Mn2 N4 2.065(4) . ?
Mn2 O5 2.141(4) . ?
Mn2 O7 2.214(4) . ?
O2 C21 1.257(6) . ?
O3 C21 1.263(6) . ?
O4 C29 1.281(5) . ?
O5 C29 1.248(6) . ?
O8 N7 1.280(5) . ?
O9 N7 1.236(5) . ?
O10 N7 1.239(5) . ?
O11 N8 1.339(8) . ?
O11 O13 1.507(14) 2_655 ?
O12 O13 0.749(11) 2_655 ?
O12 N8 1.297(9) . ?
O13 N8 1.142(10) . ?
O14 N9 1.337(9) . ?
O14 O16 1.532(19) 2_656 ?
O14 O15 1.76(2) 2_656 ?
O15 O16 0.868(12) 2_656 ?
O15 N9 1.273(15) . ?
O16 N9 1.149(15) . ?
N1 C10 1.339(7) . ?
N1 C6 1.363(6) . ?
N2 C1 1.321(7) . ?
N2 C5 1.356(6) . ?
N3 C11 1.338(6) . ?
N3 C15 1.353(6) . ?
N4 C20 1.343(6) . ?
N4 C16 1.348(6) . ?
N5 C28 1.142(6) . ?
N6 C36 1.153(7) . ?
N10 C37 1.159(8) . ?
N11 C39 1.230(11) . ?
N11 C39 1.230(11) 2 ?
N12 C41 1.175(13) . ?
C1 C2 1.386(7) . ?
C2 C3 1.364(8) . ?
C3 C4 1.377(8) . ?
C4 C5 1.386(7) . ?
C5 C6 1.465(7) . ?
C6 C7 1.376(7) . ?
C7 C8 1.376(8) . ?
C8 C9 1.377(7) . ?
C9 C10 1.377(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.373(7) . ?
C13 C14 1.374(7) . ?
C14 C15 1.391(7) . ?
C15 C16 1.481(6) . ?
C16 C17 1.385(6) . ?
C17 C18 1.388(6) . ?
C18 C19 1.367(7) . ?
C19 C20 1.371(7) . ?
C21 C22 1.494(7) . ?
C22 C23 1.366(7) . ?
C22 C27 1.373(6) . ?
C23 C24 1.378(7) . ?
C24 C25 1.383(7) . ?
C25 C26 1.363(7) . ?
C25 C28 1.445(7) . ?
C26 C27 1.381(7) . ?
C29 C30 1.484(7) . ?
C30 C35 1.374(7) . ?
C30 C31 1.383(6) . ?
C31 C32 1.385(7) . ?
C32 C33 1.377(7) . ?
C33 C34 1.381(7) . ?
C33 C36 1.427(8) . ?
C34 C35 1.387(7) . ?
C37 C38 1.442(10) . ?
C39 C40 1.469(14) . ?
C39 C39 1.61(2) 2 ?
C41 C42 1.436(15) . ?

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 O4 100.13(14) . . ?
O1 Mn1 N1 168.73(17) . . ?
O4 Mn1 N1 91.12(16) . . ?
O1 Mn1 N2 91.06(17) . . ?
O4 Mn1 N2 168.60(17) . . ?
N1 Mn1 N2 77.71(18) . . ?
O1 Mn1 O2 94.67(13) . . ?
O4 Mn1 O2 89.51(13) . . ?
N1 Mn1 O2 85.86(13) . . ?
N2 Mn1 O2 87.40(13) . . ?
O1 Mn1 O6 92.83(14) . . ?
O4 Mn1 O6 91.24(13) . . ?
N1 Mn1 O6 86.37(14) . . ?
N2 Mn1 O6 90.37(14) . . ?
O2 Mn1 O6 172.21(14) . . ?
O1 Mn1 Mn2 28.04(9) . . ?
O4 Mn1 Mn2 80.27(10) . . ?
N1 Mn1 Mn2 158.89(10) . . ?
N2 Mn1 Mn2 109.43(13) . . ?
O2 Mn1 Mn2 74.90(9) . . ?
O6 Mn1 Mn2 112.86(11) . . ?
O1 Mn2 O3 98.13(13) . . ?
O1 Mn2 N3 168.43(16) . . ?
O3 Mn2 N3 92.76(15) . . ?
O1 Mn2 N4 90.73(14) . . ?
O3 Mn2 N4 170.38(15) . . ?
N3 Mn2 N4 78.16(15) . . ?
O1 Mn2 O5 93.95(14) . . ?
O3 Mn2 O5 91.46(13) . . ?
N3 Mn2 O5 89.65(14) . . ?
N4 Mn2 O5 91.64(14) . . ?
O1 Mn2 O7 95.95(14) . . ?
O3 Mn2 O7 85.06(13) . . ?
N3 Mn2 O7 81.04(14) . . ?
N4 Mn2 O7 90.34(14) . . ?
O5 Mn2 O7 169.87(12) . . ?
O1 Mn2 Mn1 27.83(10) . . ?
O3 Mn2 Mn1 79.41(10) . . ?
N3 Mn2 Mn1 161.60(12) . . ?
N4 Mn2 Mn1 110.20(11) . . ?
O5 Mn2 Mn1 74.09(9) . . ?
O7 Mn2 Mn1 114.44(9) . . ?
Mn1 O1 Mn2 124.13(17) . . ?
C21 O2 Mn1 128.3(3) . . ?
C21 O3 Mn2 130.9(3) . . ?
C29 O4 Mn1 129.4(3) . . ?
C29 O5 Mn2 131.3(3) . . ?
N8 O11 O13 46.8(5) . 2_655 ?
O13 O12 N8 61.1(12) 2_655 . ?
O12 O13 N8 83.9(13) 2_655 . ?
O12 O13 O11 133.8(16) 2_655 2_655 ?
N8 O13 O11 58.8(6) . 2_655 ?
N9 O14 O16 46.6(5) . 2_656 ?
N9 O14 O15 46.2(5) . 2_656 ?
O16 O14 O15 82.4(7) 2_656 2_656 ?
O16 O15 N9 61.5(17) 2_656 . ?
O16 O15 O14 108(2) 2_656 2_656 ?
N9 O15 O14 49.3(7) . 2_656 ?
O15 O16 N9 76.9(19) 2_656 . ?
O15 O16 O14 123(2) 2_656 2_656 ?
N9 O16 O14 57.7(8) . 2_656 ?
C10 N1 C6 119.2(5) . . ?
C10 N1 Mn1 124.6(3) . . ?
C6 N1 Mn1 116.1(4) . . ?
C1 N2 C5 119.0(5) . . ?
C1 N2 Mn1 124.9(4) . . ?
C5 N2 Mn1 116.0(4) . . ?
C11 N3 C15 119.1(4) . . ?
C11 N3 Mn2 124.1(3) . . ?
C15 N3 Mn2 116.1(3) . . ?
C20 N4 C16 119.1(4) . . ?
C20 N4 Mn2 124.3(3) . . ?
C16 N4 Mn2 116.4(3) . . ?
O9 N7 O10 122.6(4) . . ?
O9 N7 O8 118.8(4) . . ?
O10 N7 O8 118.6(5) . . ?
O13 N8 O13 159.1(11) . 2_655 ?
O13 N8 O12 134.9(6) . . ?
O13 N8 O12 35.0(5) 2_655 . ?
O13 N8 O12 35.0(5) . 2_655 ?
O13 N8 O12 134.9(6) 2_655 2_655 ?
O12 N8 O12 143.6(10) . 2_655 ?
O13 N8 O11 119.8(7) . . ?
O13 N8 O11 74.3(6) 2_655 . ?
O12 N8 O11 105.3(6) . . ?
O12 N8 O11 97.3(6) 2_655 . ?
O13 N8 O11 74.3(6) . 2_655 ?
O13 N8 O11 119.8(7) 2_655 2_655 ?
O12 N8 O11 97.3(6) . 2_655 ?
O12 N8 O11 105.3(6) 2_655 2_655 ?
O11 N8 O11 102.5(7) . 2_655 ?
O16 N9 O16 146.4(14) . 2_656 ?
O16 N9 O15 41.6(6) . 2_656 ?
O16 N9 O15 127.5(6) 2_656 2_656 ?
O16 N9 O15 127.5(6) . . ?
O16 N9 O15 41.6(6) 2_656 . ?
O15 N9 O15 152.1(14) 2_656 . ?
O16 N9 O14 75.7(7) . 2_656 ?
O16 N9 O14 122.5(8) 2_656 2_656 ?
O15 N9 O14 109.7(7) 2_656 2_656 ?
O15 N9 O14 84.6(9) . 2_656 ?
O16 N9 O14 122.5(8) . . ?
O16 N9 O14 75.7(7) 2_656 . ?
O15 N9 O14 84.6(8) 2_656 . ?
O15 N9 O14 109.7(7) . . ?
O14 N9 O14 120.0(10) 2_656 . ?
C39 N11 C39 82.0(13) . 2 ?
N2 C1 C2 122.5(6) . . ?
C3 C2 C1 118.7(6) . . ?
C2 C3 C4 119.9(5) . . ?
C3 C4 C5 118.8(5) . . ?
N2 C5 C4 121.1(6) . . ?
N2 C5 C6 115.2(5) . . ?
C4 C5 C6 123.6(5) . . ?
N1 C6 C7 121.1(6) . . ?
N1 C6 C5 114.6(5) . . ?
C7 C6 C5 124.4(5) . . ?
C8 C7 C6 118.9(5) . . ?
C7 C8 C9 120.4(6) . . ?
C8 C9 C10 118.2(6) . . ?
N1 C10 C9 122.2(5) . . ?
N3 C11 C12 121.7(5) . . ?
C13 C12 C11 119.2(5) . . ?
C12 C13 C14 119.7(5) . . ?
C13 C14 C15 118.7(5) . . ?
N3 C15 C14 121.5(4) . . ?
N3 C15 C16 114.6(4) . . ?
C14 C15 C16 123.8(5) . . ?
N4 C16 C17 121.3(4) . . ?
N4 C16 C15 114.1(4) . . ?
C17 C16 C15 124.6(4) . . ?
C16 C17 C18 118.6(5) . . ?
C19 C18 C17 119.6(5) . . ?
C18 C19 C20 119.2(4) . . ?
N4 C20 C19 122.1(5) . . ?
O2 C21 O3 126.0(4) . . ?
O2 C21 C22 117.4(5) . . ?
O3 C21 C22 116.6(4) . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 C21 120.2(4) . . ?
C27 C22 C21 121.0(5) . . ?
C22 C23 C24 121.7(5) . . ?
C23 C24 C25 118.8(5) . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 C28 120.8(4) . . ?
C24 C25 C28 119.1(5) . . ?
C25 C26 C27 120.3(4) . . ?
C22 C27 C26 120.3(5) . . ?
N5 C28 C25 179.6(7) . . ?
O5 C29 O4 124.3(5) . . ?
O5 C29 C30 118.3(4) . . ?
O4 C29 C30 117.3(5) . . ?
C35 C30 C31 119.4(5) . . ?
C35 C30 C29 122.3(4) . . ?
C31 C30 C29 118.3(5) . . ?
C30 C31 C32 120.3(5) . . ?
C33 C32 C31 119.6(5) . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 C36 119.0(5) . . ?
C34 C33 C36 120.5(5) . . ?
C33 C34 C35 119.2(5) . . ?
C30 C35 C34 120.8(5) . . ?
N6 C36 C33 178.6(6) . . ?
N10 C37 C38 179.2(10) . . ?
N11 C39 C40 170.5(13) . . ?
N11 C39 C39 49.0(7) . 2 ?
C40 C39 C39 121.7(8) . 2 ?
N12 C41 C42 177.0(17) . . ?

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
O6 H1W O14 0.833(19) 2.61(4) 3.218(9) 131(4) 6
O6 H1W O15 0.833(19) 1.87(3) 2.686(14) 167(6) 6
O6 H1W O16 0.833(19) 2.04(3) 2.852(15) 165(5) 5_656
O6 H1W N9 0.833(19) 2.59(3) 3.340(5) 150(4) 5_656
O6 H2W O11 0.86(2) 2.51(4) 3.112(8) 128(4) .
O6 H2W O12 0.86(2) 2.01(3) 2.837(12) 162(5) .
O6 H2W O13 0.86(2) 1.99(3) 2.829(12) 164(5) 2_655
O6 H2W N8 0.86(2) 2.68(3) 3.410(5) 145(4) .
O7 H3W O8 0.87(2) 1.84(2) 2.698(5) 171(4) 7_556
O7 H4W O8 0.863(19) 1.93(2) 2.775(5) 167(5) .

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1835303'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         ?
_chemical_formula_sum            'C30 H34 Cl2 Mn2 N4 O6'
_chemical_formula_weight         727.39

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

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

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

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

_cell_length_a                   11.1015(7)
_cell_length_b                   21.3140(14)
_cell_length_c                   16.8311(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.581(3)
_cell_angle_gamma                90
_cell_volume                     3969.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9121
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      26.93

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19359
_diffrn_reflns_av_unetI/netI     0.1278
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8065
_reflns_number_gt                3849
_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 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0979P)²] 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         8065
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.2080
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 395 221 ' '
2 0.500 1.000 0.500 395 220 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


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 0.18318(7) 0.18183(4) 0.95619(4) 0.0296(2) Uani 1 1 d . . . . .
Mn2 Mn 0.09722(7) 0.19007(4) 1.12837(4) 0.0303(2) Uani 1 1 d . . . . .
Cl1 Cl 0.18978(16) 0.27650(10) 1.21953(10) 0.0728(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0850(3) 0.2636(2) 0.8603(2) 0.0550(12) Uani 0.650(8) 1 d . . P A 1
Cl3 Cl 0.610(2) 0.4612(13) 1.0346(15) 0.067(3) Uani 0.350(8) 1 d . . P A 2
O2 O 0.0413(3) 0.12936(17) 0.93890(19) 0.0327(9) Uani 1 1 d . . . . .
O3 O -0.0065(3) 0.11770(16) 1.0646(2) 0.0320(9) Uani 1 1 d . . . . .
O4 O 0.2927(3) 0.11648(16) 1.03051(19) 0.0300(8) Uani 1 1 d . . . . .
O5 O 0.2409(3) 0.13951(18) 1.15215(19) 0.0378(9) Uani 1 1 d . . . . .
O9 O 0.1157(18) 0.2366(9) 0.8618(13) 0.067(7) Uani 0.350(8) 1 d . . P A 2
O10S O 0.635(3) 0.4651(18) 1.045(2) 0.067(3) Uani 0.650(8) 1 d . . P A 1
O12 O 0.1405(3) 0.22621(16) 1.03932(19) 0.0349(9) Uani 1 1 d . . . . .
N1 N 0.3423(4) 0.2311(2) 0.9534(2) 0.0312(10) Uani 1 1 d . . . . .
N2 N 0.2607(4) 0.1378(2) 0.8638(2) 0.0314(10) Uani 1 1 d . . . . .
N3 N 0.0163(4) 0.1525(2) 1.2239(2) 0.0307(10) Uani 1 1 d . . . . .
N4 N -0.0602(4) 0.2409(2) 1.1268(2) 0.0304(10) Uani 1 1 d . . . . .
C1 C 0.3719(5) 0.2797(3) 0.9998(3) 0.0364(14) Uani 1 1 d . . . . .
H1 H 0.317522 0.293802 1.036757 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4811(5) 0.3101(3) 0.9952(3) 0.0449(15) Uani 1 1 d . . . . .
H2 H 0.502598 0.344435 1.029374 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5573(5) 0.2902(3) 0.9412(3) 0.0470(16) Uani 1 1 d . . . . .
H3 H 0.631373 0.311567 0.936151 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5270(5) 0.2391(3) 0.8937(3) 0.0357(13) Uani 1 1 d . . . . .
H4 H 0.581152 0.223919 0.857185 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4187(4) 0.2107(2) 0.8999(3) 0.0291(12) Uani 1 1 d . . . . .
C6 C 0.3730(4) 0.1574(2) 0.8515(3) 0.0287(12) Uani 1 1 d . . . . .
C7 C 0.4388(5) 0.1274(3) 0.7949(3) 0.0397(15) Uani 1 1 d . . . . .
H7 H 0.518610 0.140931 0.787431 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3893(5) 0.0789(3) 0.7503(3) 0.0446(15) Uani 1 1 d . . . . .
H8 H 0.433758 0.058613 0.711785 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2729(5) 0.0601(3) 0.7626(3) 0.0430(15) Uani 1 1 d . . . . .
H9 H 0.235808 0.026876 0.732121 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2107(5) 0.0905(3) 0.8203(3) 0.0359(13) Uani 1 1 d . . . . .
H10 H 0.131083 0.077296 0.828968 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0616(5) 0.1051(3) 1.2679(3) 0.0385(14) Uani 1 1 d . . . . .
H11 H 0.140358 0.090255 1.259632 0.046 Uiso 1 1 calc R U . . .
C12 C -0.0015(6) 0.0766(3) 1.3251(3) 0.0484(16) Uani 1 1 d . . . . .
H12 H 0.033104 0.043184 1.356541 0.058 Uiso 1 1 calc R U . . .
C13 C -0.1174(6) 0.0981(3) 1.3357(3) 0.0483(16) Uani 1 1 d . . . . .
H13 H -0.163877 0.079086 1.374081 0.058 Uiso 1 1 calc R U . . .
C14 C -0.1636(5) 0.1468(3) 1.2904(3) 0.0372(14) Uani 1 1 d . . . . .
H14 H -0.242261 0.162411 1.297496 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0947(4) 0.1735(2) 1.2338(3) 0.0280(12) Uani 1 1 d . . . . .
C16 C -0.1354(4) 0.2254(2) 1.1821(3) 0.0307(13) Uani 1 1 d . . . . .
C17 C -0.2426(4) 0.2586(3) 1.1878(3) 0.0356(13) Uani 1 1 d . . . . .
H17 H -0.296529 0.247551 1.226581 0.043 Uiso 1 1 calc R U . . .
C18 C -0.2689(5) 0.3076(3) 1.1364(3) 0.0443(15) Uani 1 1 d . . . . .
H18 H -0.340946 0.331134 1.140106 0.053 Uiso 1 1 calc R U . . .
C19 C -0.1910(5) 0.3230(3) 1.0791(3) 0.0423(15) Uani 1 1 d . . . . .
H19 H -0.208417 0.356798 1.043303 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0879(5) 0.2879(3) 1.0756(3) 0.0399(14) Uani 1 1 d . . . . .
H20 H -0.034581 0.297185 1.035759 0.048 Uiso 1 1 calc R U . . .
C21 C -0.0278(4) 0.1097(2) 0.9911(3) 0.0300(12) Uani 1 1 d . . . . .
C22 C -0.1455(4) 0.0784(2) 0.9609(3) 0.0319(13) Uani 1 1 d . . . . .
C23 C -0.1336(5) 0.0444(3) 0.8815(3) 0.0503(17) Uani 1 1 d . . . . .
H23A H -0.210885 0.024739 0.863706 0.075 Uiso 1 1 calc R U . . .
H23B H -0.111232 0.074582 0.841319 0.075 Uiso 1 1 calc R U . . .
H23C H -0.070938 0.011994 0.888795 0.075 Uiso 1 1 calc R U . . .
C24 C -0.2367(5) 0.1313(3) 0.9466(4) 0.0570(19) Uani 1 1 d . . . . .
H24A H -0.315045 0.113732 0.926790 0.085 Uiso 1 1 calc R U . . .
H24B H -0.245263 0.153632 0.996668 0.085 Uiso 1 1 calc R U . . .
H24C H -0.208609 0.160449 0.907028 0.085 Uiso 1 1 calc R U . . .
C25 C -0.1866(5) 0.0330(3) 1.0234(3) 0.0428(15) Uani 1 1 d . . . . .
H25A H -0.262584 0.013022 1.003268 0.064 Uiso 1 1 calc R U . . .
H25B H -0.124694 0.000698 1.034572 0.064 Uiso 1 1 calc R U . . .
H25C H -0.199074 0.055972 1.072483 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3142(5) 0.1174(3) 1.1036(3) 0.0311(13) Uani 1 1 d . . . . .
C27 C 0.4365(5) 0.0952(3) 1.1416(3) 0.0345(13) Uani 1 1 d . . . . .
C28 C 0.4814(5) 0.0398(3) 1.0952(3) 0.0396(14) Uani 1 1 d . . . . .
H28A H 0.483277 0.051358 1.038979 0.059 Uiso 1 1 calc R U . . .
H28B H 0.562861 0.028240 1.116966 0.059 Uiso 1 1 calc R U . . .
H28C H 0.426813 0.004032 1.099806 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5220(5) 0.1511(3) 1.1329(4) 0.063(2) Uani 1 1 d . . . . .
H29A H 0.523099 0.162115 1.076421 0.094 Uiso 1 1 calc R U . . .
H29B H 0.493548 0.187146 1.162376 0.094 Uiso 1 1 calc R U . . .
H29C H 0.603722 0.139751 1.154348 0.094 Uiso 1 1 calc R U . . .
C30 C 0.4335(6) 0.0776(3) 1.2277(3) 0.066(2) Uani 1 1 d . . . . .
H30A H 0.404552 0.113298 1.257504 0.099 Uiso 1 1 calc R U . . .
H30B H 0.378907 0.041830 1.232375 0.099 Uiso 1 1 calc R U . . .
H30C H 0.514954 0.066038 1.249536 0.099 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O12 1.784(3) . ?
Mn1 O2 1.935(3) . ?
Mn1 N1 2.058(4) . ?
Mn1 O9 2.06(2) . ?
Mn1 N2 2.063(4) . ?
Mn1 O4 2.177(3) . ?
Mn1 Cl2 2.559(4) . ?
Mn1 Mn2 3.1275(10) . ?
Mn2 O12 1.785(3) . ?
Mn2 O5 1.940(3) . ?
Mn2 N4 2.055(4) . ?
Mn2 N3 2.065(4) . ?
Mn2 O3 2.159(3) . ?
Mn2 Cl1 2.560(2) . ?
O2 C21 1.283(6) . ?
O3 C21 1.252(6) . ?
O4 C26 1.235(5) . ?
O5 C26 1.287(6) . ?
N1 C1 1.323(6) . ?
N1 C5 1.356(6) . ?
N2 C10 1.340(6) . ?
N2 C6 1.346(6) . ?
N3 C11 1.329(6) . ?
N3 C15 1.333(6) . ?
N4 C16 1.340(6) . ?
N4 C20 1.342(7) . ?
C1 C2 1.382(7) . ?
C2 C3 1.358(8) . ?
C3 C4 1.376(8) . ?
C4 C5 1.357(7) . ?
C5 C6 1.466(7) . ?
C6 C7 1.400(7) . ?
C7 C8 1.366(8) . ?
C8 C9 1.384(8) . ?
C9 C10 1.394(7) . ?
C11 C12 1.376(7) . ?
C12 C13 1.390(8) . ?
C13 C14 1.364(8) . ?
C14 C15 1.391(7) . ?
C15 C16 1.457(7) . ?
C16 C17 1.395(7) . ?
C17 C18 1.372(8) . ?
C18 C19 1.384(8) . ?
C19 C20 1.372(7) . ?
C21 C22 1.518(7) . ?
C22 C24 1.521(7) . ?
C22 C25 1.528(7) . ?
C22 C23 1.535(7) . ?
C26 C27 1.529(7) . ?
C27 C30 1.501(7) . ?
C27 C28 1.521(7) . ?
C27 C29 1.538(8) . ?

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
O12 Mn1 O2 99.23(15) . . ?
O12 Mn1 N1 91.73(16) . . ?
O2 Mn1 N1 168.82(16) . . ?
O12 Mn1 O9 101.6(5) . . ?
O2 Mn1 O9 88.3(6) . . ?
N1 Mn1 O9 87.3(6) . . ?
O12 Mn1 N2 170.28(17) . . ?
O2 Mn1 N2 90.40(16) . . ?
N1 Mn1 N2 78.71(17) . . ?
O9 Mn1 N2 79.9(5) . . ?
O12 Mn1 O4 93.43(14) . . ?
O2 Mn1 O4 97.31(14) . . ?
N1 Mn1 O4 84.18(15) . . ?
O9 Mn1 O4 162.9(5) . . ?
N2 Mn1 O4 83.96(14) . . ?
O12 Mn1 Cl2 90.40(15) . . ?
O2 Mn1 Cl2 89.90(14) . . ?
N1 Mn1 Cl2 87.77(14) . . ?
N2 Mn1 Cl2 90.95(15) . . ?
O4 Mn1 Cl2 171.18(12) . . ?
O12 Mn1 Mn2 28.80(11) . . ?
O2 Mn1 Mn2 82.35(10) . . ?
N1 Mn1 Mn2 108.59(12) . . ?
O9 Mn1 Mn2 124.3(5) . . ?
N2 Mn1 Mn2 154.27(12) . . ?
O4 Mn1 Mn2 72.62(9) . . ?
Cl2 Mn1 Mn2 113.58(10) . . ?
O12 Mn2 O5 98.10(16) . . ?
O12 Mn2 N4 92.74(17) . . ?
O5 Mn2 N4 168.52(16) . . ?
O12 Mn2 N3 169.80(17) . . ?
O5 Mn2 N3 91.49(16) . . ?
N4 Mn2 N3 77.95(17) . . ?
O12 Mn2 O3 93.41(14) . . ?
O5 Mn2 O3 95.89(14) . . ?
N4 Mn2 O3 87.18(15) . . ?
N3 Mn2 O3 82.09(15) . . ?
O12 Mn2 Cl1 94.05(12) . . ?
O5 Mn2 Cl1 89.54(12) . . ?
N4 Mn2 Cl1 85.92(12) . . ?
N3 Mn2 Cl1 89.48(13) . . ?
O3 Mn2 Cl1 170.07(10) . . ?
O12 Mn2 Mn1 28.79(12) . . ?
O5 Mn2 Mn1 81.56(10) . . ?
N4 Mn2 Mn1 109.88(12) . . ?
N3 Mn2 Mn1 152.10(12) . . ?
O3 Mn2 Mn1 71.89(9) . . ?
Cl1 Mn2 Mn1 117.27(5) . . ?
C21 O2 Mn1 127.6(3) . . ?
C21 O3 Mn2 129.8(3) . . ?
C26 O4 Mn1 128.1(3) . . ?
C26 O5 Mn2 128.6(3) . . ?
Mn1 O12 Mn2 122.4(2) . . ?
C1 N1 C5 120.2(5) . . ?
C1 N1 Mn1 124.0(4) . . ?
C5 N1 Mn1 115.9(3) . . ?
C10 N2 C6 119.9(5) . . ?
C10 N2 Mn1 125.1(4) . . ?
C6 N2 Mn1 114.9(3) . . ?
C11 N3 C15 119.9(4) . . ?
C11 N3 Mn2 124.1(4) . . ?
C15 N3 Mn2 115.6(3) . . ?
C16 N4 C20 120.5(5) . . ?
C16 N4 Mn2 116.0(4) . . ?
C20 N4 Mn2 123.5(4) . . ?
N1 C1 C2 120.8(5) . . ?
C3 C2 C1 119.2(6) . . ?
C2 C3 C4 120.0(5) . . ?
C5 C4 C3 119.0(5) . . ?
N1 C5 C4 120.9(5) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 124.9(5) . . ?
N2 C6 C7 120.2(5) . . ?
N2 C6 C5 116.1(4) . . ?
C7 C6 C5 123.7(5) . . ?
C8 C7 C6 120.7(5) . . ?
C7 C8 C9 118.4(5) . . ?
C8 C9 C10 119.4(5) . . ?
N2 C10 C9 121.5(5) . . ?
N3 C11 C12 122.3(5) . . ?
C11 C12 C13 118.2(6) . . ?
C14 C13 C12 119.4(5) . . ?
C13 C14 C15 119.4(5) . . ?
N3 C15 C14 120.9(5) . . ?
N3 C15 C16 115.2(4) . . ?
C14 C15 C16 123.9(5) . . ?
N4 C16 C17 120.3(5) . . ?
N4 C16 C15 114.9(4) . . ?
C17 C16 C15 124.8(5) . . ?
C18 C17 C16 118.9(5) . . ?
C17 C18 C19 120.3(5) . . ?
C20 C19 C18 118.1(6) . . ?
N4 C20 C19 121.9(5) . . ?
O3 C21 O2 123.8(5) . . ?
O3 C21 C22 118.8(4) . . ?
O2 C21 C22 117.3(4) . . ?
C21 C22 C24 105.8(4) . . ?
C21 C22 C25 110.1(4) . . ?
C24 C22 C25 110.3(5) . . ?
C21 C22 C23 111.6(4) . . ?
C24 C22 C23 108.4(5) . . ?
C25 C22 C23 110.5(5) . . ?
O4 C26 O5 123.8(5) . . ?
O4 C26 C27 120.4(4) . . ?
O5 C26 C27 115.7(4) . . ?
C30 C27 C28 109.6(5) . . ?
C30 C27 C26 113.2(5) . . ?
C28 C27 C26 110.0(4) . . ?
C30 C27 C29 110.3(5) . . ?
C28 C27 C29 108.9(5) . . ?
C26 C27 C29 104.7(5) . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_Compound9a
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxyf
_database_code_depnum_ccdc_archive 'CCDC 1835446'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         ?
_chemical_formula_sum            'C36 H26 Mn2 N8 O12'
_chemical_formula_weight         872.53

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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   35.1374(5)
_cell_length_b                   10.0176(2)
_cell_length_c                   20.7404(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.7670(10)
_cell_angle_gamma                90
_cell_volume                     7249.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8101
_cell_measurement_theta_min      4.23
_cell_measurement_theta_max      75.12

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.344
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14850
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.592
_diffrn_reflns_theta_max         75.605
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9428
_reflns_number_gt                9259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    1.000

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0618P)²+0.2490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.479(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9428
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.33771(2) 0.76748(7) 0.16992(3) 0.01541(14) Uani 1 1 d . . . . .
Mn2 Mn 0.40875(2) 0.63768(7) 0.11240(3) 0.01585(15) Uani 1 1 d . . . . .
Mn3 Mn 0.09154(2) 0.37133(7) 0.18318(3) 0.01496(14) Uani 1 1 d . . . . .
Mn4 Mn 0.16467(2) 0.25037(6) 0.12972(3) 0.01534(14) Uani 1 1 d . . . . .
O1 O 0.36574(9) 0.7326(3) 0.10529(16) 0.0198(7) Uani 1 1 d . . . . .
O2 O 0.33911(10) 0.5926(3) 0.21146(17) 0.0220(7) Uani 1 1 d . . . . .
O3 O 0.38668(10) 0.4837(3) 0.17069(17) 0.0233(7) Uani 1 1 d . . . . .
O4 O 0.38749(9) 0.8213(4) 0.23784(17) 0.0238(7) Uani 1 1 d . . . . .
O5 O 0.43493(9) 0.7191(3) 0.19217(16) 0.0206(6) Uani 1 1 d . . . . .
O6 O 0.28424(9) 0.7007(3) 0.10449(16) 0.0213(6) Uani 1 1 d . . . . .
O7 O 0.25079(11) 0.5683(4) 0.15898(19) 0.0375(8) Uani 1 1 d . . . . .
O8 O 0.27152(13) 0.4979(4) 0.0717(2) 0.0484(11) Uani 1 1 d . . . . .
O9 O 0.44004(9) 0.7907(4) 0.06344(18) 0.0282(8) Uani 1 1 d . . . . .
O10 O 0.40524(14) 0.8074(5) -0.0300(2) 0.0461(11) Uani 1 1 d . . . . .
O11 O 0.42535(13) 0.9861(4) 0.0217(2) 0.0378(9) Uani 1 1 d . . . . .
O12 O 0.13584(9) 0.2803(3) 0.19318(16) 0.0194(6) Uani 1 1 d . . . . .
O13 O 0.06878(9) 0.2951(3) 0.10046(16) 0.0209(6) Uani 1 1 d . . . . .
O14 O 0.11641(9) 0.1907(4) 0.05790(17) 0.0225(7) Uani 1 1 d . . . . .
O15 O 0.11578(9) 0.5343(3) 0.13142(17) 0.0208(7) Uani 1 1 d . . . . .
O16 O 0.16205(10) 0.4252(3) 0.08695(17) 0.0221(7) Uani 1 1 d . . . . .
O17 O 0.06042(10) 0.2080(4) 0.2249(2) 0.0306(8) Uani 1 1 d . . . . .
O18 O 0.09648(12) 0.1761(4) 0.3171(2) 0.0387(9) Uani 1 1 d . . . . .
O19 O 0.07090(15) 0.0082(4) 0.2622(2) 0.0449(11) Uani 1 1 d . . . . .
O20 O 0.21880(9) 0.3220(3) 0.18932(16) 0.0205(6) Uani 1 1 d D . . . .
H1W H 0.2194(16) 0.336(5) 0.2306(12) 0.031 Uiso 1 1 d D U . . .
H2W H 0.2340(14) 0.381(5) 0.177(3) 0.031 Uiso 1 1 d D U . . .
O21 O 0.22606(10) 0.3206(4) 0.32663(18) 0.0333(8) Uani 1 1 d . . . . .
O22 O 0.23518(15) 0.5236(5) 0.2999(2) 0.0576(12) Uani 1 1 d . . . . .
O23 O 0.24641(15) 0.4663(5) 0.4006(3) 0.0560(12) Uani 1 1 d . . . . .
O24 O 0.27881(17) 0.2427(5) 0.4668(3) 0.0591(13) Uani 1 1 d D . . . .
H3W H 0.269(3) 0.317(6) 0.447(4) 0.089 Uiso 1 1 d D U . . .
H4W H 0.283(3) 0.269(8) 0.5089(16) 0.089 Uiso 1 1 d D U . . .
N1 N 0.32994(10) 0.9612(4) 0.1372(2) 0.0199(8) Uani 1 1 d . . . . .
N2 N 0.30083(11) 0.8441(4) 0.23159(19) 0.0182(7) Uani 1 1 d . . . . .
N3 N 0.38929(12) 0.5261(4) 0.03100(19) 0.0214(8) Uani 1 1 d . . . . .
N4 N 0.45585(11) 0.5158(4) 0.1014(2) 0.0197(8) Uani 1 1 d . . . . .
N5 N 0.34041(15) -0.0442(5) 0.4050(3) 0.0379(11) Uani 1 1 d . . . . .
N6 N 0.5537(2) 0.9691(8) 0.4912(4) 0.077(3) Uani 1 1 d . . . . .
N7 N 0.26900(10) 0.5845(4) 0.11179(19) 0.0211(7) Uani 1 1 d . . . . .
N8 N 0.42283(13) 0.8633(4) 0.0174(2) 0.0277(9) Uani 1 1 d . . . . .
N9 N 0.04383(11) 0.4905(4) 0.1884(2) 0.0213(8) Uani 1 1 d . . . . .
N10 N 0.10707(12) 0.4777(4) 0.2677(2) 0.0215(8) Uani 1 1 d . . . . .
N11 N 0.17417(10) 0.0562(4) 0.16098(19) 0.0175(7) Uani 1 1 d . . . . .
N12 N 0.20233(10) 0.1824(4) 0.06720(18) 0.0168(7) Uani 1 1 d . . . . .
N13 N -0.0470(3) 0.0111(8) -0.1947(4) 0.089(3) Uani 1 1 d . . . . .
N14 N 0.16498(14) 1.0576(5) -0.1061(2) 0.0347(10) Uani 1 1 d . . . . .
N15 N 0.07650(12) 0.1301(4) 0.2697(2) 0.0269(9) Uani 1 1 d . . . . .
N16 N 0.23604(11) 0.4387(5) 0.3427(2) 0.0352(10) Uani 1 1 d . . . . .
C1 C 0.34665(14) 1.0104(5) 0.0870(3) 0.0256(10) Uani 1 1 d . . . . .
H1 H 0.361058 0.952277 0.063030 0.031 Uiso 1 1 calc R U . . .
C2 C 0.34333(16) 1.1434(5) 0.0696(3) 0.0303(11) Uani 1 1 d . . . . .
H2 H 0.356437 1.178069 0.035755 0.036 Uiso 1 1 calc R U . . .
C3 C 0.32083(16) 1.2237(5) 0.1022(3) 0.0301(11) Uani 1 1 d . . . . .
H3 H 0.317417 1.314619 0.089913 0.036 Uiso 1 1 calc R U . . .
C4 C 0.30283(13) 1.1737(5) 0.1533(2) 0.0227(9) Uani 1 1 d . . . . .
H4 H 0.287250 1.229557 0.176314 0.027 Uiso 1 1 calc R U . . .
C5 C 0.30818(12) 1.0403(4) 0.1697(2) 0.0182(8) Uani 1 1 d . . . . .
C6 C 0.29093(12) 0.9734(4) 0.2224(2) 0.0175(8) Uani 1 1 d . . . . .
C7 C 0.26561(13) 1.0351(5) 0.2596(2) 0.0226(9) Uani 1 1 d . . . . .
H7 H 0.259196 1.126600 0.253156 0.027 Uiso 1 1 calc R U . . .
C8 C 0.24982(14) 0.9610(5) 0.3064(2) 0.0270(10) Uani 1 1 d . . . . .
H8 H 0.232851 1.001363 0.333116 0.032 Uiso 1 1 calc R U . . .
C9 C 0.25931(14) 0.8273(5) 0.3135(2) 0.0269(10) Uani 1 1 d . . . . .
H9 H 0.248226 0.773699 0.344120 0.032 Uiso 1 1 calc R U . . .
C10 C 0.28494(14) 0.7728(5) 0.2757(2) 0.0228(9) Uani 1 1 d . . . . .
H10 H 0.291542 0.681168 0.281126 0.027 Uiso 1 1 calc R U . . .
C11 C 0.35376(14) 0.5383(5) 0.0001(3) 0.0263(10) Uani 1 1 d . . . . .
H11 H 0.336858 0.602133 0.015132 0.032 Uiso 1 1 calc R U . . .
C12 C 0.34107(16) 0.4600(6) -0.0531(3) 0.0327(11) Uani 1 1 d . . . . .
H12 H 0.315789 0.469503 -0.074512 0.039 Uiso 1 1 calc R U . . .
C13 C 0.36604(17) 0.3675(6) -0.0744(3) 0.0376(13) Uani 1 1 d . . . . .
H13 H 0.358009 0.311693 -0.110491 0.045 Uiso 1 1 calc R U . . .
C14 C 0.40271(18) 0.3571(6) -0.0427(3) 0.0371(13) Uani 1 1 d . . . . .
H14 H 0.420417 0.296027 -0.057594 0.045 Uiso 1 1 calc R U . . .
C15 C 0.41341(14) 0.4361(5) 0.0107(2) 0.0228(9) Uani 1 1 d . . . . .
C16 C 0.45145(15) 0.4312(5) 0.0499(3) 0.0285(11) Uani 1 1 d . . . . .
C17 C 0.48116(19) 0.3502(6) 0.0359(3) 0.0436(15) Uani 1 1 d . . . . .
H17 H 0.477645 0.289665 0.000437 0.052 Uiso 1 1 calc R U . . .
C18 C 0.51588(19) 0.3579(7) 0.0739(4) 0.0505(18) Uani 1 1 d . . . . .
H18 H 0.536704 0.304061 0.064135 0.061 Uiso 1 1 calc R U . . .
C19 C 0.52053(16) 0.4437(6) 0.1262(3) 0.0392(14) Uani 1 1 d . . . . .
H19 H 0.544336 0.449748 0.152947 0.047 Uiso 1 1 calc R U . . .
C20 C 0.48946(15) 0.5210(5) 0.1385(3) 0.0279(10) Uani 1 1 d . . . . .
H20 H 0.492230 0.579717 0.174755 0.033 Uiso 1 1 calc R U . . .
C21 C 0.36191(13) 0.4932(4) 0.2083(2) 0.0169(8) Uani 1 1 d . . . . .
C22 C 0.35747(13) 0.3808(5) 0.2541(2) 0.0205(9) Uani 1 1 d . . . . .
C23 C 0.32847(17) 0.3775(5) 0.2933(3) 0.0300(12) Uani 1 1 d . . . . .
H23 H 0.310427 0.448442 0.291221 0.036 Uiso 1 1 calc R U . . .
C24 C 0.32518(18) 0.2723(5) 0.3357(3) 0.0329(12) Uani 1 1 d . . . . .
H24 H 0.306117 0.273572 0.364537 0.039 Uiso 1 1 calc R U . . .
C25 C 0.35020(14) 0.1651(5) 0.3352(3) 0.0269(10) Uani 1 1 d . . . . .
C26 C 0.37894(17) 0.1660(7) 0.2953(4) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.396302 0.093232 0.296008 0.064 Uiso 1 1 calc R U . . .
C27 C 0.38249(16) 0.2728(6) 0.2542(4) 0.0446(17) Uani 1 1 d . . . . .
H27 H 0.401960 0.272608 0.226074 0.054 Uiso 1 1 calc R U . . .
C28 C 0.34484(15) 0.0499(5) 0.3760(3) 0.0310(11) Uani 1 1 d . . . . .
C29 C 0.42157(13) 0.7869(4) 0.2367(2) 0.0171(8) Uani 1 1 d . . . . .
C30 C 0.45078(13) 0.8294(4) 0.2919(2) 0.0183(8) Uani 1 1 d . . . . .
C31 C 0.48938(13) 0.8087(5) 0.2887(2) 0.0248(10) Uani 1 1 d . . . . .
H31 H 0.497622 0.768999 0.251080 0.030 Uiso 1 1 calc R U . . .
C32 C 0.51615(15) 0.8458(5) 0.3401(3) 0.0286(11) Uani 1 1 d . . . . .
H32 H 0.542701 0.831637 0.337936 0.034 Uiso 1 1 calc R U . . .
C33 C 0.50391(16) 0.9033(5) 0.3945(3) 0.0272(10) Uani 1 1 d . . . . .
C34 C 0.46527(17) 0.9252(5) 0.3983(2) 0.0305(11) Uani 1 1 d . . . . .
H34 H 0.457113 0.966133 0.435638 0.037 Uiso 1 1 calc R U . . .
C35 C 0.43880(15) 0.8869(5) 0.3472(2) 0.0245(10) Uani 1 1 d . . . . .
H35 H 0.412231 0.899810 0.349763 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5318(2) 0.9419(6) 0.4487(3) 0.0431(15) Uani 1 1 d . . . . .
C37 C 0.01145(14) 0.4851(5) 0.1476(3) 0.0275(11) Uani 1 1 d . . . . .
H37 H 0.009624 0.422221 0.113052 0.033 Uiso 1 1 calc R U . . .
C38 C -0.01956(16) 0.5677(6) 0.1537(3) 0.0392(13) Uani 1 1 d . . . . .
H38 H -0.042561 0.560543 0.124865 0.047 Uiso 1 1 calc R U . . .
C39 C -0.01596(18) 0.6602(8) 0.2028(4) 0.056(2) Uani 1 1 d . . . . .
H39 H -0.036618 0.719016 0.207739 0.067 Uiso 1 1 calc R U . . .
C40 C 0.01717(19) 0.6686(7) 0.2448(4) 0.0520(19) Uani 1 1 d . . . . .
H40 H 0.019749 0.733981 0.278245 0.062 Uiso 1 1 calc R U . . .
C41 C 0.04702(15) 0.5798(5) 0.2378(3) 0.0301(11) Uani 1 1 d . . . . .
C42 C 0.08218(15) 0.5731(6) 0.2822(3) 0.0298(11) Uani 1 1 d . . . . .
C43 C 0.0914(2) 0.6555(7) 0.3361(4) 0.0487(17) Uani 1 1 d . . . . .
H43 H 0.074438 0.725093 0.345002 0.058 Uiso 1 1 calc R U . . .
C44 C 0.12455(18) 0.6365(6) 0.3758(3) 0.0437(15) Uani 1 1 d . . . . .
H44 H 0.130381 0.690616 0.413223 0.052 Uiso 1 1 calc R U . . .
C45 C 0.14965(15) 0.5383(6) 0.3614(3) 0.0340(12) Uani 1 1 d . . . . .
H45 H 0.173078 0.524162 0.388422 0.041 Uiso 1 1 calc R U . . .
C46 C 0.13989(14) 0.4605(5) 0.3065(2) 0.0269(10) Uani 1 1 d . . . . .
H46 H 0.157111 0.392826 0.296192 0.032 Uiso 1 1 calc R U . . .
C47 C 0.15781(14) 0.0007(5) 0.2087(3) 0.0251(10) Uani 1 1 d . . . . .
H47 H 0.141265 0.053503 0.231340 0.030 Uiso 1 1 calc R U . . .
C48 C 0.16388(15) -0.1318(5) 0.2270(3) 0.0264(10) Uani 1 1 d . . . . .
H48 H 0.151521 -0.169526 0.261084 0.032 Uiso 1 1 calc R U . . .
C49 C 0.18867(14) -0.2081(5) 0.1939(3) 0.0253(10) Uani 1 1 d . . . . .
H49 H 0.193477 -0.298999 0.205044 0.030 Uiso 1 1 calc R U . . .
C50 C 0.20598(13) -0.1495(5) 0.1450(2) 0.0209(9) Uani 1 1 d . . . . .
H50 H 0.223439 -0.199269 0.122812 0.025 Uiso 1 1 calc R U . . .
C51 C 0.19791(12) -0.0175(4) 0.1280(2) 0.0163(8) Uani 1 1 d . . . . .
C52 C 0.21449(12) 0.0543(4) 0.0761(2) 0.0175(8) Uani 1 1 d . . . . .
C53 C 0.24046(13) -0.0005(5) 0.0379(2) 0.0225(9) Uani 1 1 d . . . . .
H53 H 0.248038 -0.091213 0.043337 0.027 Uiso 1 1 calc R U . . .
C54 C 0.25504(13) 0.0772(5) -0.0076(2) 0.0243(10) Uani 1 1 d . . . . .
H54 H 0.272981 0.040534 -0.033619 0.029 Uiso 1 1 calc R U . . .
C55 C 0.24360(14) 0.2100(5) -0.0159(2) 0.0249(9) Uani 1 1 d . . . . .
H55 H 0.253689 0.265651 -0.046914 0.030 Uiso 1 1 calc R U . . .
C56 C 0.21697(14) 0.2580(4) 0.0227(2) 0.0204(9) Uani 1 1 d . . . . .
H56 H 0.208753 0.348123 0.017396 0.024 Uiso 1 1 calc R U . . .
C57 C 0.08222(13) 0.2244(4) 0.0578(2) 0.0184(9) Uani 1 1 d . . . . .
C58 C 0.05404(13) 0.1794(4) 0.0024(2) 0.0189(8) Uani 1 1 d . . . . .
C59 C 0.01472(15) 0.2017(5) 0.0028(3) 0.0263(10) Uani 1 1 d . . . . .
H59 H 0.005948 0.247482 0.038401 0.032 Uiso 1 1 calc R U . . .
C60 C -0.01163(16) 0.1580(6) -0.0479(3) 0.0333(12) Uani 1 1 d . . . . .
H60 H -0.038240 0.174475 -0.047679 0.040 Uiso 1 1 calc R U . . .
C61 C 0.00170(16) 0.0893(5) -0.0994(3) 0.0289(11) Uani 1 1 d . . . . .
C62 C 0.04034(16) 0.0688(5) -0.1014(2) 0.0269(10) Uani 1 1 d . . . . .
H62 H 0.049107 0.024227 -0.137294 0.032 Uiso 1 1 calc R U . . .
C63 C 0.06630(15) 0.1138(5) -0.0504(3) 0.0237(10) Uani 1 1 d . . . . .
H63 H 0.092929 0.099431 -0.051602 0.028 Uiso 1 1 calc R U . . .
C64 C -0.0257(2) 0.0453(7) -0.1526(3) 0.0489(18) Uani 1 1 d . . . . .
C65 C 0.14042(13) 0.5258(4) 0.0932(2) 0.0184(9) Uani 1 1 d . . . . .
C66 C 0.14631(13) 0.6419(4) 0.0497(2) 0.0192(9) Uani 1 1 d . . . . .
C67 C 0.17446(15) 0.6395(5) 0.0082(3) 0.0252(10) Uani 1 1 d . . . . .
H67 H 0.190901 0.564336 0.007774 0.030 Uiso 1 1 calc R U . . .
C68 C 0.17871(16) 0.7468(5) -0.0330(3) 0.0258(10) Uani 1 1 d . . . . .
H68 H 0.197785 0.744607 -0.061809 0.031 Uiso 1 1 calc R U . . .
C69 C 0.15505(14) 0.8562(5) -0.0315(3) 0.0239(10) Uani 1 1 d . . . . .
C70 C 0.12787(15) 0.8626(5) 0.0130(3) 0.0284(11) Uani 1 1 d . . . . .
H70 H 0.112784 0.940532 0.015957 0.034 Uiso 1 1 calc R U . . .
C71 C 0.12344(15) 0.7538(5) 0.0524(3) 0.0287(11) Uani 1 1 d . . . . .
H71 H 0.104536 0.755834 0.081603 0.034 Uiso 1 1 calc R U . . .
C72 C 0.15991(14) 0.9680(5) -0.0729(3) 0.0270(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.789(3) . ?
Mn1 O2 1.950(3) . ?
Mn1 N1 2.063(4) . ?
Mn1 N2 2.072(4) . ?
Mn1 O4 2.180(3) . ?
Mn1 O6 2.284(3) . ?
Mn1 Mn2 3.1697(9) . ?
Mn2 O1 1.777(3) . ?
Mn2 O5 1.972(3) . ?
Mn2 N3 2.072(4) . ?
Mn2 N4 2.090(4) . ?
Mn2 O3 2.159(3) . ?
Mn2 O9 2.203(4) . ?
Mn3 O12 1.795(3) . ?
Mn3 O13 1.960(3) . ?
Mn3 N10 2.070(4) . ?
Mn3 N9 2.071(4) . ?
Mn3 O15 2.182(3) . ?
Mn3 O17 2.201(4) . ?
Mn3 Mn4 3.1577(9) . ?
Mn4 O12 1.778(3) . ?
Mn4 O16 1.961(3) . ?
Mn4 N11 2.065(4) . ?
Mn4 N12 2.074(4) . ?
Mn4 O14 2.204(3) . ?
Mn4 O20 2.260(3) . ?
O2 C21 1.285(6) . ?
O3 C21 1.238(6) . ?
O4 C29 1.249(6) . ?
O5 C29 1.280(6) . ?
O6 N7 1.298(5) . ?
O7 N7 1.241(5) . ?
O8 N7 1.212(5) . ?
O9 N8 1.292(6) . ?
O10 N8 1.233(7) . ?
O11 N8 1.235(6) . ?
O13 C57 1.267(6) . ?
O14 C57 1.248(6) . ?
O15 C65 1.244(6) . ?
O16 C65 1.278(6) . ?
O17 N15 1.292(6) . ?
O18 N15 1.228(6) . ?
O19 N15 1.244(6) . ?
O21 N16 1.267(6) . ?
O22 N16 1.227(7) . ?
O23 N16 1.244(7) . ?
N1 C5 1.337(6) . ?
N1 C1 1.348(6) . ?
N2 C10 1.334(6) . ?
N2 C6 1.349(6) . ?
N3 C15 1.339(6) . ?
N3 C11 1.340(7) . ?
N4 C20 1.333(7) . ?
N4 C16 1.358(7) . ?
N5 C28 1.139(7) . ?
N6 C36 1.132(9) . ?
N9 C37 1.337(7) . ?
N9 C41 1.355(7) . ?
N10 C46 1.337(6) . ?
N10 C42 1.352(6) . ?
N11 C47 1.325(6) . ?
N11 C51 1.358(6) . ?
N12 C56 1.343(6) . ?
N12 C52 1.358(6) . ?
N13 C64 1.135(9) . ?
N14 C72 1.159(7) . ?
C1 C2 1.382(7) . ?
C2 C3 1.361(8) . ?
C3 C4 1.389(8) . ?
C4 C5 1.387(6) . ?
C5 C6 1.472(6) . ?
C6 C7 1.390(6) . ?
C7 C8 1.388(7) . ?
C8 C9 1.384(7) . ?
C9 C10 1.375(7) . ?
C11 C12 1.384(7) . ?
C12 C13 1.384(8) . ?
C13 C14 1.380(8) . ?
C14 C15 1.378(7) . ?
C15 C16 1.481(7) . ?
C16 C17 1.380(8) . ?
C17 C18 1.375(9) . ?
C18 C19 1.378(9) . ?
C19 C20 1.387(7) . ?
C21 C22 1.494(6) . ?
C22 C23 1.376(7) . ?
C22 C27 1.394(7) . ?
C23 C24 1.385(7) . ?
C24 C25 1.389(8) . ?
C25 C26 1.380(8) . ?
C25 C28 1.455(7) . ?
C26 C27 1.382(8) . ?
C29 C30 1.505(6) . ?
C30 C31 1.381(6) . ?
C30 C35 1.393(7) . ?
C31 C32 1.388(7) . ?
C32 C33 1.380(7) . ?
C33 C34 1.387(8) . ?
C33 C36 1.453(8) . ?
C34 C35 1.380(8) . ?
C37 C38 1.386(7) . ?
C38 C39 1.371(9) . ?
C39 C40 1.372(9) . ?
C40 C41 1.396(7) . ?
C41 C42 1.453(7) . ?
C42 C43 1.396(8) . ?
C43 C44 1.358(9) . ?
C44 C45 1.376(8) . ?
C45 C46 1.389(7) . ?
C47 C48 1.390(7) . ?
C48 C49 1.398(8) . ?
C49 C50 1.374(7) . ?
C50 C51 1.389(6) . ?
C51 C52 1.472(6) . ?
C52 C53 1.389(6) . ?
C53 C54 1.368(7) . ?
C54 C55 1.395(7) . ?
C55 C56 1.387(7) . ?
C57 C58 1.495(7) . ?
C58 C63 1.388(7) . ?
C58 C59 1.401(7) . ?
C59 C60 1.389(7) . ?
C60 C61 1.396(8) . ?
C61 C62 1.379(8) . ?
C61 C64 1.445(8) . ?
C62 C63 1.388(8) . ?
C65 C66 1.500(6) . ?
C66 C71 1.384(7) . ?
C66 C67 1.387(7) . ?
C67 C68 1.390(7) . ?
C68 C69 1.378(7) . ?
C69 C70 1.406(7) . ?
C69 C72 1.434(6) . ?
C70 C71 1.382(7) . ?

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 99.69(14) . . ?
O1 Mn1 N1 90.03(16) . . ?
O2 Mn1 N1 170.24(15) . . ?
O1 Mn1 N2 166.98(15) . . ?
O2 Mn1 N2 92.57(15) . . ?
N1 Mn1 N2 77.66(16) . . ?
O1 Mn1 O4 93.54(14) . . ?
O2 Mn1 O4 87.73(14) . . ?
N1 Mn1 O4 92.56(15) . . ?
N2 Mn1 O4 91.26(14) . . ?
O1 Mn1 O6 89.12(14) . . ?
O2 Mn1 O6 88.59(13) . . ?
N1 Mn1 O6 90.72(14) . . ?
N2 Mn1 O6 86.84(14) . . ?
O4 Mn1 O6 175.77(13) . . ?
O1 Mn1 Mn2 27.17(11) . . ?
O2 Mn1 Mn2 79.51(10) . . ?
N1 Mn1 Mn2 109.99(11) . . ?
N2 Mn1 Mn2 164.08(11) . . ?
O4 Mn1 Mn2 74.77(9) . . ?
O6 Mn1 Mn2 106.58(9) . . ?
O1 Mn2 O5 98.99(15) . . ?
O1 Mn2 N3 91.45(16) . . ?
O5 Mn2 N3 169.39(15) . . ?
O1 Mn2 N4 168.50(16) . . ?
O5 Mn2 N4 92.07(15) . . ?
N3 Mn2 N4 77.62(16) . . ?
O1 Mn2 O3 94.05(14) . . ?
O5 Mn2 O3 89.34(14) . . ?
N3 Mn2 O3 88.00(15) . . ?
N4 Mn2 O3 89.15(14) . . ?
O1 Mn2 O9 93.16(14) . . ?
O5 Mn2 O9 83.71(15) . . ?
N3 Mn2 O9 97.72(16) . . ?
N4 Mn2 O9 84.93(15) . . ?
O3 Mn2 O9 170.68(14) . . ?
O1 Mn2 Mn1 27.36(11) . . ?
O5 Mn2 Mn1 79.91(10) . . ?
N3 Mn2 Mn1 109.20(12) . . ?
N4 Mn2 Mn1 161.68(12) . . ?
O3 Mn2 Mn1 74.42(9) . . ?
O9 Mn2 Mn1 110.24(10) . . ?
O12 Mn3 O13 99.32(15) . . ?
O12 Mn3 N10 91.44(16) . . ?
O13 Mn3 N10 169.06(15) . . ?
O12 Mn3 N9 169.44(17) . . ?
O13 Mn3 N9 91.21(16) . . ?
N10 Mn3 N9 78.07(17) . . ?
O12 Mn3 O15 93.08(14) . . ?
O13 Mn3 O15 90.21(14) . . ?
N10 Mn3 O15 87.26(15) . . ?
N9 Mn3 O15 87.69(14) . . ?
O12 Mn3 O17 92.35(14) . . ?
O13 Mn3 O17 83.36(15) . . ?
N10 Mn3 O17 98.23(16) . . ?
N9 Mn3 O17 88.01(15) . . ?
O15 Mn3 O17 172.18(14) . . ?
O12 Mn3 Mn4 27.77(11) . . ?
O13 Mn3 Mn4 78.93(10) . . ?
N10 Mn3 Mn4 110.54(12) . . ?
N9 Mn3 Mn4 159.49(12) . . ?
O15 Mn3 Mn4 74.54(9) . . ?
O17 Mn3 Mn4 108.38(11) . . ?
O12 Mn4 O16 100.59(15) . . ?
O12 Mn4 N11 90.66(15) . . ?
O16 Mn4 N11 168.74(15) . . ?
O12 Mn4 N12 168.30(15) . . ?
O16 Mn4 N12 90.56(15) . . ?
N11 Mn4 N12 78.20(15) . . ?
O12 Mn4 O14 94.94(13) . . ?
O16 Mn4 O14 86.86(14) . . ?
N11 Mn4 O14 92.28(14) . . ?
N12 Mn4 O14 89.14(13) . . ?
O12 Mn4 O20 93.31(14) . . ?
O16 Mn4 O20 87.45(13) . . ?
N11 Mn4 O20 91.87(13) . . ?
N12 Mn4 O20 83.58(13) . . ?
O14 Mn4 O20 170.72(13) . . ?
O12 Mn4 Mn3 28.05(10) . . ?
O16 Mn4 Mn3 79.59(10) . . ?
N11 Mn4 Mn3 111.07(10) . . ?
N12 Mn4 Mn3 162.01(11) . . ?
O14 Mn4 Mn3 75.42(9) . . ?
O20 Mn4 Mn3 110.70(9) . . ?
Mn2 O1 Mn1 125.47(19) . . ?
C21 O2 Mn1 131.1(3) . . ?
C21 O3 Mn2 128.5(3) . . ?
C29 O4 Mn1 128.2(3) . . ?
C29 O5 Mn2 130.6(3) . . ?
N7 O6 Mn1 121.0(3) . . ?
N8 O9 Mn2 121.1(3) . . ?
Mn4 O12 Mn3 124.19(18) . . ?
C57 O13 Mn3 133.0(3) . . ?
C57 O14 Mn4 126.3(3) . . ?
C65 O15 Mn3 127.1(3) . . ?
C65 O16 Mn4 131.0(3) . . ?
N15 O17 Mn3 122.5(3) . . ?
C5 N1 C1 120.0(4) . . ?
C5 N1 Mn1 117.0(3) . . ?
C1 N1 Mn1 123.0(3) . . ?
C10 N2 C6 119.3(4) . . ?
C10 N2 Mn1 124.6(3) . . ?
C6 N2 Mn1 116.0(3) . . ?
C15 N3 C11 120.0(4) . . ?
C15 N3 Mn2 117.3(3) . . ?
C11 N3 Mn2 122.7(3) . . ?
C20 N4 C16 119.3(4) . . ?
C20 N4 Mn2 125.0(3) . . ?
C16 N4 Mn2 115.6(3) . . ?
O8 N7 O7 122.3(4) . . ?
O8 N7 O6 119.8(4) . . ?
O7 N7 O6 117.8(4) . . ?
O10 N8 O11 122.3(5) . . ?
O10 N8 O9 118.7(5) . . ?
O11 N8 O9 119.0(5) . . ?
C37 N9 C41 119.6(4) . . ?
C37 N9 Mn3 125.3(3) . . ?
C41 N9 Mn3 115.1(3) . . ?
C46 N10 C42 119.5(4) . . ?
C46 N10 Mn3 124.5(3) . . ?
C42 N10 Mn3 116.0(3) . . ?
C47 N11 C51 119.6(4) . . ?
C47 N11 Mn4 124.2(3) . . ?
C51 N11 Mn4 116.1(3) . . ?
C56 N12 C52 119.1(4) . . ?
C56 N12 Mn4 124.7(3) . . ?
C52 N12 Mn4 116.1(3) . . ?
O18 N15 O19 122.5(5) . . ?
O18 N15 O17 120.6(5) . . ?
O19 N15 O17 117.0(5) . . ?
O22 N16 O23 121.5(5) . . ?
O22 N16 O21 118.3(5) . . ?
O23 N16 O21 120.1(5) . . ?
N1 C1 C2 121.6(5) . . ?
C3 C2 C1 118.4(5) . . ?
C2 C3 C4 120.6(5) . . ?
C5 C4 C3 118.3(5) . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 114.4(4) . . ?
C4 C5 C6 124.5(4) . . ?
N2 C6 C7 121.3(4) . . ?
N2 C6 C5 114.9(4) . . ?
C7 C6 C5 123.8(4) . . ?
C8 C7 C6 119.1(4) . . ?
C9 C8 C7 118.7(4) . . ?
C10 C9 C8 119.4(5) . . ?
N2 C10 C9 122.2(5) . . ?
N3 C11 C12 121.6(5) . . ?
C13 C12 C11 118.5(5) . . ?
C14 C13 C12 119.3(5) . . ?
C15 C14 C13 119.4(5) . . ?
N3 C15 C14 121.1(5) . . ?
N3 C15 C16 114.5(4) . . ?
C14 C15 C16 124.4(5) . . ?
N4 C16 C17 120.9(5) . . ?
N4 C16 C15 115.0(4) . . ?
C17 C16 C15 124.1(5) . . ?
C18 C17 C16 119.2(6) . . ?
C17 C18 C19 120.1(6) . . ?
C18 C19 C20 118.1(6) . . ?
N4 C20 C19 122.3(5) . . ?
O3 C21 O2 125.5(4) . . ?
O3 C21 C22 118.5(4) . . ?
O2 C21 C22 116.0(4) . . ?
C23 C22 C27 119.5(5) . . ?
C23 C22 C21 122.3(4) . . ?
C27 C22 C21 118.2(5) . . ?
C22 C23 C24 121.0(5) . . ?
C23 C24 C25 119.0(5) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 C28 120.6(5) . . ?
C24 C25 C28 119.0(5) . . ?
C25 C26 C27 120.1(5) . . ?
C26 C27 C22 119.9(6) . . ?
N5 C28 C25 176.4(7) . . ?
O4 C29 O5 126.4(4) . . ?
O4 C29 C30 118.5(4) . . ?
O5 C29 C30 115.1(4) . . ?
C31 C30 C35 119.7(4) . . ?
C31 C30 C29 120.4(4) . . ?
C35 C30 C29 119.8(4) . . ?
C30 C31 C32 120.2(5) . . ?
C33 C32 C31 119.5(5) . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 C36 119.7(5) . . ?
C34 C33 C36 119.3(5) . . ?
C35 C34 C33 119.3(5) . . ?
C34 C35 C30 120.4(5) . . ?
N6 C36 C33 178.5(8) . . ?
N9 C37 C38 122.5(5) . . ?
C39 C38 C37 117.8(5) . . ?
C38 C39 C40 120.7(5) . . ?
C39 C40 C41 119.1(6) . . ?
N9 C41 C40 120.2(5) . . ?
N9 C41 C42 115.9(4) . . ?
C40 C41 C42 123.8(5) . . ?
N10 C42 C43 120.0(5) . . ?
N10 C42 C41 114.6(5) . . ?
C43 C42 C41 125.4(5) . . ?
C44 C43 C42 120.3(6) . . ?
C43 C44 C45 119.7(5) . . ?
C44 C45 C46 118.4(5) . . ?
N10 C46 C45 122.2(5) . . ?
N11 C47 C48 122.6(5) . . ?
C47 C48 C49 118.1(5) . . ?
C50 C49 C48 119.0(4) . . ?
C49 C50 C51 119.9(4) . . ?
N11 C51 C50 120.6(4) . . ?
N11 C51 C52 115.0(4) . . ?
C50 C51 C52 124.3(4) . . ?
N12 C52 C53 120.9(4) . . ?
N12 C52 C51 114.5(4) . . ?
C53 C52 C51 124.6(4) . . ?
C54 C53 C52 119.5(4) . . ?
C53 C54 C55 120.1(4) . . ?
C56 C55 C54 117.6(4) . . ?
N12 C56 C55 122.7(4) . . ?
O14 C57 O13 126.0(5) . . ?
O14 C57 C58 118.0(4) . . ?
O13 C57 C58 116.0(4) . . ?
C63 C58 C59 118.6(5) . . ?
C63 C58 C57 120.6(4) . . ?
C59 C58 C57 120.7(4) . . ?
C60 C59 C58 121.0(5) . . ?
C59 C60 C61 118.8(5) . . ?
C62 C61 C60 121.1(5) . . ?
C62 C61 C64 120.1(5) . . ?
C60 C61 C64 118.7(5) . . ?
C61 C62 C63 119.3(5) . . ?
C58 C63 C62 121.2(5) . . ?
N13 C64 C61 179.3(11) . . ?
O15 C65 O16 125.8(4) . . ?
O15 C65 C66 119.0(4) . . ?
O16 C65 C66 115.1(4) . . ?
C71 C66 C67 119.9(4) . . ?
C71 C66 C65 118.8(4) . . ?
C67 C66 C65 121.3(4) . . ?
C66 C67 C68 120.3(5) . . ?
C69 C68 C67 119.5(5) . . ?
C68 C69 C70 120.6(5) . . ?
C68 C69 C72 119.6(5) . . ?
C70 C69 C72 119.7(5) . . ?
C71 C70 C69 119.0(5) . . ?
C70 C71 C66 120.5(5) . . ?
N14 C72 C69 178.0(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H1W O21 0.87(2) 1.98(3) 2.829(5) 165(5) .
O20 H1W O22 0.87(2) 2.39(4) 3.060(6) 134(4) .
O20 H2W O7 0.86(2) 2.01(3) 2.814(5) 155(6) .
O24 H3W O23 0.90(2) 1.90(2) 2.799(8) 177(8) .
O24 H4W O6 0.91(2) 2.00(3) 2.895(6) 167(9) 2_565

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_compound4
_audit_block_doi                 10.5517/ccdc.csd.cc1zly0j
_database_code_depnum_ccdc_archive 'CCDC 1835448'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         ?
_chemical_formula_sum            'C34 H22 Cl2 F4 Mn2 N4 O5'
_chemical_formula_weight         823.33

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.199(2)
_cell_length_b                   25.127(5)
_cell_length_c                   16.301(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.93(3)
_cell_angle_gamma                90
_cell_volume                     4114.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8321
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      28.76

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.802
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68641
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         27.928
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9806
_reflns_number_gt                8205
_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 V2.0'
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0730P)²+4.8701P] 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         9806
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.024 0.000 0.000 497 133 ' '
2 0.019 0.500 0.500 497 133 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


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 0.86093(3) 0.18919(2) 0.47373(2) 0.01930(9) Uani 1 1 d . . . . .
Mn2 Mn 0.67674(3) 0.18608(2) 0.61093(2) 0.01932(9) Uani 1 1 d . . . . .
Cl3 Cl 0.47555(6) 0.24241(2) 0.56213(3) 0.02777(13) Uani 1 1 d . . . . .
Cl4 Cl 1.05705(6) 0.24653(2) 0.52276(3) 0.02753(13) Uani 1 1 d . . . . .
O1 O 0.76739(15) 0.22038(7) 0.54286(9) 0.0229(3) Uani 1 1 d . . . . .
O2 O 0.59781(16) 0.12727(6) 0.53601(10) 0.0241(3) Uani 1 1 d . . . . .
O3 O 0.93947(17) 0.12828(7) 0.54355(10) 0.0251(3) Uani 1 1 d . . . . .
O4 O 0.69766(18) 0.13577(7) 0.42409(10) 0.0291(4) Uani 1 1 d . . . . .
O5 O 0.84725(16) 0.13487(7) 0.65886(10) 0.0249(3) Uani 1 1 d . . . . .
N6 N 0.77636(19) 0.23906(8) 0.37627(12) 0.0230(4) Uani 1 1 d . . . . .
N7 N 0.58371(19) 0.15793(8) 0.70596(12) 0.0217(4) Uani 1 1 d . . . . .
N8 N 0.75538(19) 0.23512(8) 0.71021(12) 0.0224(4) Uani 1 1 d . . . . .
N9 N 0.95246(19) 0.16374(8) 0.37622(11) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.9249(2) 0.11428(9) 0.61677(14) 0.0216(4) Uani 1 1 d . . . . .
C13 C 0.6154(2) 0.18287(9) 0.78012(14) 0.0226(4) Uani 1 1 d . . . . .
C15 C 0.6120(2) 0.11657(9) 0.46156(13) 0.0215(4) Uani 1 1 d . . . . .
C16 C 0.7155(2) 0.22524(9) 0.78375(13) 0.0224(4) Uani 1 1 d . . . . .
C17 C 0.9174(2) 0.18942(9) 0.30293(14) 0.0231(4) Uani 1 1 d . . . . .
C19 C 0.8151(2) 0.23084(9) 0.30219(14) 0.0227(4) Uani 1 1 d . . . . .
C21 C 1.0088(2) 0.06818(9) 0.65369(14) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.6822(3) 0.27533(11) 0.38225(16) 0.0322(5) Uani 1 1 d . . . . .
H22 H 0.654626 0.280766 0.434400 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8472(3) 0.27271(10) 0.70572(15) 0.0286(5) Uani 1 1 d . . . . .
H23 H 0.875065 0.279294 0.653965 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4918(2) 0.11938(10) 0.69658(15) 0.0264(5) Uani 1 1 d . . . . .
H24 H 0.469558 0.102314 0.644021 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5177(2) 0.07666(9) 0.41580(14) 0.0224(4) Uani 1 1 d . . . . .
C28 C 0.4600(3) 0.12874(11) 0.83699(17) 0.0335(6) Uani 1 1 d . . . . .
H28 H 0.417922 0.118513 0.882203 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5296(3) 0.06339(10) 0.33427(15) 0.0274(5) Uani 1 1 d . . . . .
H29 H 0.594152 0.080886 0.308263 0.033 Uiso 1 1 calc R U . . .
C30 C 1.0782(2) 0.03718(10) 0.60505(15) 0.0286(5) Uani 1 1 d . . . . .
H30 H 1.079701 0.047138 0.548991 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0453(3) 0.12569(10) 0.38267(15) 0.0300(5) Uani 1 1 d . . . . .
H31 H 1.069818 0.107772 0.434363 0.036 Uiso 1 1 calc R U . . .
C32 C 1.0099(3) 0.05470(11) 0.73670(15) 0.0298(5) Uani 1 1 d . . . . .
H32 H 0.963394 0.075856 0.770564 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5542(3) 0.16915(10) 0.84687(15) 0.0291(5) Uani 1 1 d . . . . .
H33 H 0.576411 0.187188 0.898625 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4280(3) 0.10354(11) 0.76103(17) 0.0326(5) Uani 1 1 d . . . . .
H34 H 0.363605 0.075882 0.753024 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6640(3) 0.29722(13) 0.23828(17) 0.0387(6) Uani 1 1 d . . . . .
H35 H 0.625500 0.317398 0.190934 0.046 Uiso 1 1 calc R U . . .
C36 C 1.1071(3) 0.11149(12) 0.31648(17) 0.0387(6) Uani 1 1 d . . . . .
H36 H 1.172992 0.084386 0.322596 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4215(2) 0.05196(9) 0.45370(15) 0.0256(5) Uani 1 1 d . . . . .
H37 H 0.411317 0.061227 0.508755 0.031 Uiso 1 1 calc R U . . .
C39 C 0.9754(3) 0.17718(10) 0.23433(15) 0.0307(5) Uani 1 1 d . . . . .
H39 H 0.949905 0.195687 0.183247 0.037 Uiso 1 1 calc R U . . .
C40 C 0.7607(3) 0.25973(11) 0.23177(15) 0.0303(5) Uani 1 1 d . . . . .
H40 H 0.789551 0.253800 0.180129 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3560(3) -0.00003(10) 0.33023(18) 0.0327(6) Uani 1 1 d . . . . .
C42 C 0.6237(3) 0.30523(12) 0.31368(19) 0.0400(7) Uani 1 1 d . . . . .
H42 H 0.557005 0.330786 0.318868 0.048 Uiso 1 1 calc R U . . .
C43 C 0.7674(3) 0.25349(11) 0.85532(15) 0.0312(5) Uani 1 1 d . . . . .
H43 H 0.738827 0.246238 0.906641 0.037 Uiso 1 1 calc R U . . .
C44 C 1.0707(3) 0.13761(12) 0.24147(17) 0.0384(6) Uani 1 1 d . . . . .
H44 H 1.111064 0.128434 0.195045 0.046 Uiso 1 1 calc R U . . .
C45 C 1.1457(3) -0.00830(11) 0.63767(18) 0.0361(6) Uani 1 1 d . . . . .
H45 H 1.191050 -0.030139 0.604066 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4483(3) 0.02498(10) 0.29097(17) 0.0323(5) Uani 1 1 d . . . . .
H47 H 0.455943 0.016042 0.235366 0.039 Uiso 1 1 calc R U . . .
C48 C 0.8617(3) 0.29240(13) 0.85019(17) 0.0388(6) Uani 1 1 d . . . . .
H48 H 0.898488 0.312339 0.898199 0.047 Uiso 1 1 calc R U . . .
C49 C 1.0793(3) 0.01031(12) 0.76895(17) 0.0368(6) Uani 1 1 d . . . . .
C50 C 0.9022(3) 0.30213(12) 0.77495(17) 0.0371(6) Uani 1 1 d . . . . .
H50 H 0.967012 0.328692 0.770771 0.045 Uiso 1 1 calc R U . . .
C51 C 0.3413(2) 0.01374(10) 0.40972(17) 0.0301(5) Uani 1 1 d . . . . .
C52 C 1.1451(3) -0.02089(11) 0.71956(18) 0.0355(6) Uani 1 1 d . . . . .
F1 F 0.24784(18) -0.01048(8) 0.44653(13) 0.0491(5) Uani 1 1 d . . . . .
F2 F 0.27690(18) -0.03736(7) 0.28869(13) 0.0495(5) Uani 1 1 d . . . . .
F4 F 1.2069(2) -0.06537(8) 0.75313(12) 0.0515(5) Uani 1 1 d . . . . .
F5 F 1.0775(3) -0.00627(10) 0.84742(12) 0.0674(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.7791(16) . ?
Mn1 O3 1.9913(17) . ?
Mn1 N9 2.0781(19) . ?
Mn1 N6 2.089(2) . ?
Mn1 O4 2.1828(18) . ?
Mn1 Cl4 2.4826(8) . ?
Mn1 Mn2 3.1602(9) . ?
Mn2 O1 1.7840(16) . ?
Mn2 O2 1.9960(17) . ?
Mn2 N7 2.0755(19) . ?
Mn2 N8 2.082(2) . ?
Mn2 O5 2.1959(17) . ?
Mn2 Cl3 2.5066(8) . ?
O2 C15 1.275(3) . ?
O3 C12 1.277(3) . ?
O4 C15 1.247(3) . ?
O5 C12 1.246(3) . ?
N6 C22 1.340(3) . ?
N6 C19 1.350(3) . ?
N7 C24 1.338(3) . ?
N7 C13 1.350(3) . ?
N8 C23 1.341(3) . ?
N8 C16 1.354(3) . ?
N9 C31 1.337(3) . ?
N9 C17 1.351(3) . ?
C12 C21 1.503(3) . ?
C13 C33 1.388(3) . ?
C13 C16 1.469(3) . ?
C15 C25 1.497(3) . ?
C16 C43 1.390(3) . ?
C17 C39 1.386(3) . ?
C17 C19 1.473(3) . ?
C19 C40 1.390(3) . ?
C21 C30 1.390(3) . ?
C21 C32 1.393(3) . ?
C22 C42 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C50 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C34 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C37 1.392(3) . ?
C25 C29 1.396(3) . ?
C28 C34 1.379(4) . ?
C28 C33 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C47 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C45 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C36 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C49 1.376(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C42 1.376(4) . ?
C35 C40 1.381(4) . ?
C35 H35 0.9500 . ?
C36 C44 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C51 1.380(3) . ?
C37 H37 0.9500 . ?
C39 C44 1.381(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 F2 1.342(3) . ?
C41 C51 1.374(4) . ?
C41 C47 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C48 1.384(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C52 1.373(4) . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C48 C50 1.382(4) . ?
C48 H48 0.9500 . ?
C49 F5 1.348(3) . ?
C49 C52 1.379(4) . ?
C50 H50 0.9500 . ?
C51 F1 1.355(3) . ?
C52 F4 1.351(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
O1 Mn1 O3 100.56(7) . . ?
O1 Mn1 N9 168.74(8) . . ?
O3 Mn1 N9 90.64(7) . . ?
O1 Mn1 N6 91.22(8) . . ?
O3 Mn1 N6 165.51(7) . . ?
N9 Mn1 N6 77.52(8) . . ?
O1 Mn1 O4 92.72(7) . . ?
O3 Mn1 O4 86.85(8) . . ?
N9 Mn1 O4 86.67(7) . . ?
N6 Mn1 O4 84.17(8) . . ?
O1 Mn1 Cl4 91.77(6) . . ?
O3 Mn1 Cl4 92.28(6) . . ?
N9 Mn1 Cl4 88.94(6) . . ?
N6 Mn1 Cl4 95.78(6) . . ?
O4 Mn1 Cl4 175.51(5) . . ?
O1 Mn1 Mn2 27.55(5) . . ?
O3 Mn1 Mn2 78.82(5) . . ?
N9 Mn1 Mn2 159.06(6) . . ?
N6 Mn1 Mn2 109.58(6) . . ?
O4 Mn1 Mn2 74.84(5) . . ?
Cl4 Mn1 Mn2 109.32(2) . . ?
O1 Mn2 O2 100.06(7) . . ?
O1 Mn2 N7 168.99(8) . . ?
O2 Mn2 N7 90.93(7) . . ?
O1 Mn2 N8 91.49(8) . . ?
O2 Mn2 N8 167.05(7) . . ?
N7 Mn2 N8 77.64(8) . . ?
O1 Mn2 O5 92.34(7) . . ?
O2 Mn2 O5 89.71(7) . . ?
N7 Mn2 O5 88.32(7) . . ?
N8 Mn2 O5 83.97(7) . . ?
O1 Mn2 Cl3 90.78(6) . . ?
O2 Mn2 Cl3 90.13(6) . . ?
N7 Mn2 Cl3 88.55(6) . . ?
N8 Mn2 Cl3 95.57(6) . . ?
O5 Mn2 Cl3 176.86(5) . . ?
O1 Mn2 Mn1 27.47(5) . . ?
O2 Mn2 Mn1 79.14(5) . . ?
N7 Mn2 Mn1 160.18(5) . . ?
N8 Mn2 Mn1 109.83(6) . . ?
O5 Mn2 Mn1 74.65(5) . . ?
Cl3 Mn2 Mn1 108.39(2) . . ?
Mn1 O1 Mn2 124.98(10) . . ?
C15 O2 Mn2 129.67(15) . . ?
C12 O3 Mn1 130.19(15) . . ?
C15 O4 Mn1 127.66(15) . . ?
C12 O5 Mn2 125.93(15) . . ?
C22 N6 C19 119.6(2) . . ?
C22 N6 Mn1 124.03(16) . . ?
C19 N6 Mn1 116.25(15) . . ?
C24 N7 C13 119.5(2) . . ?
C24 N7 Mn2 124.25(16) . . ?
C13 N7 Mn2 116.14(15) . . ?
C23 N8 C16 119.8(2) . . ?
C23 N8 Mn2 123.61(16) . . ?
C16 N8 Mn2 116.46(15) . . ?
C31 N9 C17 119.1(2) . . ?
C31 N9 Mn1 124.43(16) . . ?
C17 N9 Mn1 116.40(15) . . ?
O5 C12 O3 126.0(2) . . ?
O5 C12 C21 118.13(19) . . ?
O3 C12 C21 115.9(2) . . ?
N7 C13 C33 121.1(2) . . ?
N7 C13 C16 115.4(2) . . ?
C33 C13 C16 123.5(2) . . ?
O4 C15 O2 126.1(2) . . ?
O4 C15 C25 117.4(2) . . ?
O2 C15 C25 116.6(2) . . ?
N8 C16 C43 121.4(2) . . ?
N8 C16 C13 114.2(2) . . ?
C43 C16 C13 124.4(2) . . ?
N9 C17 C39 121.5(2) . . ?
N9 C17 C19 115.1(2) . . ?
C39 C17 C19 123.4(2) . . ?
N6 C19 C40 121.5(2) . . ?
N6 C19 C17 114.7(2) . . ?
C40 C19 C17 123.8(2) . . ?
C30 C21 C32 119.9(2) . . ?
C30 C21 C12 121.0(2) . . ?
C32 C21 C12 119.0(2) . . ?
N6 C22 C42 121.4(2) . . ?
N6 C22 H22 119.3 . . ?
C42 C22 H22 119.3 . . ?
N8 C23 C50 121.3(2) . . ?
N8 C23 H23 119.3 . . ?
C50 C23 H23 119.3 . . ?
N7 C24 C34 122.2(2) . . ?
N7 C24 H24 118.9 . . ?
C34 C24 H24 118.9 . . ?
C37 C25 C29 120.0(2) . . ?
C37 C25 C15 121.3(2) . . ?
C29 C25 C15 118.7(2) . . ?
C34 C28 C33 119.5(2) . . ?
C34 C28 H28 120.3 . . ?
C33 C28 H28 120.3 . . ?
C47 C29 C25 120.6(2) . . ?
C47 C29 H29 119.7 . . ?
C25 C29 H29 119.7 . . ?
C21 C30 C45 120.6(2) . . ?
C21 C30 H30 119.7 . . ?
C45 C30 H30 119.7 . . ?
N9 C31 C36 122.2(2) . . ?
N9 C31 H31 118.9 . . ?
C36 C31 H31 118.9 . . ?
C49 C32 C21 119.1(2) . . ?
C49 C32 H32 120.5 . . ?
C21 C32 H32 120.5 . . ?
C28 C33 C13 119.1(2) . . ?
C28 C33 H33 120.4 . . ?
C13 C33 H33 120.4 . . ?
C28 C34 C24 118.7(2) . . ?
C28 C34 H34 120.7 . . ?
C24 C34 H34 120.7 . . ?
C42 C35 C40 119.7(2) . . ?
C42 C35 H35 120.1 . . ?
C40 C35 H35 120.1 . . ?
C44 C36 C31 118.6(2) . . ?
C44 C36 H36 120.7 . . ?
C31 C36 H36 120.7 . . ?
C51 C37 C25 118.7(2) . . ?
C51 C37 H37 120.7 . . ?
C25 C37 H37 120.7 . . ?
C44 C39 C17 118.9(2) . . ?
C44 C39 H39 120.5 . . ?
C17 C39 H39 120.5 . . ?
C35 C40 C19 118.7(2) . . ?
C35 C40 H40 120.6 . . ?
C19 C40 H40 120.6 . . ?
F2 C41 C51 119.9(3) . . ?
F2 C41 C47 118.9(3) . . ?
C51 C41 C47 121.2(2) . . ?
C35 C42 C22 119.1(2) . . ?
C35 C42 H42 120.5 . . ?
C22 C42 H42 120.5 . . ?
C48 C43 C16 118.6(2) . . ?
C48 C43 H43 120.7 . . ?
C16 C43 H43 120.7 . . ?
C36 C44 C39 119.6(2) . . ?
C36 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C52 C45 C30 118.4(2) . . ?
C52 C45 H45 120.8 . . ?
C30 C45 H45 120.8 . . ?
C41 C47 C29 118.6(2) . . ?
C41 C47 H47 120.7 . . ?
C29 C47 H47 120.7 . . ?
C50 C48 C43 119.7(2) . . ?
C50 C48 H48 120.1 . . ?
C43 C48 H48 120.1 . . ?
F5 C49 C32 121.5(3) . . ?
F5 C49 C52 117.8(2) . . ?
C32 C49 C52 120.5(2) . . ?
C48 C50 C23 119.2(2) . . ?
C48 C50 H50 120.4 . . ?
C23 C50 H50 120.4 . . ?
F1 C51 C41 120.3(2) . . ?
F1 C51 C37 118.8(2) . . ?
C41 C51 C37 120.9(2) . . ?
F4 C52 C45 120.3(3) . . ?
F4 C52 C49 118.3(2) . . ?
C45 C52 C49 121.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn1 O1 Mn2 -38.38(12) . . . . ?
N9 Mn1 O1 Mn2 135.5(4) . . . . ?
N6 Mn1 O1 Mn2 133.14(11) . . . . ?
O4 Mn1 O1 Mn2 48.92(11) . . . . ?
Cl4 Mn1 O1 Mn2 -131.03(10) . . . . ?
O2 Mn2 O1 Mn1 -40.87(12) . . . . ?
N7 Mn2 O1 Mn1 142.5(4) . . . . ?
N8 Mn2 O1 Mn1 133.27(11) . . . . ?
O5 Mn2 O1 Mn1 49.24(11) . . . . ?
Cl3 Mn2 O1 Mn1 -131.14(10) . . . . ?
Mn2 O5 C12 O3 17.2(3) . . . . ?
Mn2 O5 C12 C21 -161.91(15) . . . . ?
Mn1 O3 C12 O5 5.7(4) . . . . ?
Mn1 O3 C12 C21 -175.19(15) . . . . ?
C24 N7 C13 C33 0.0(3) . . . . ?
Mn2 N7 C13 C33 176.72(18) . . . . ?
C24 N7 C13 C16 -178.9(2) . . . . ?
Mn2 N7 C13 C16 -2.3(3) . . . . ?
Mn1 O4 C15 O2 4.8(4) . . . . ?
Mn1 O4 C15 C25 -174.29(14) . . . . ?
Mn2 O2 C15 O4 13.3(4) . . . . ?
Mn2 O2 C15 C25 -167.57(14) . . . . ?
C23 N8 C16 C43 0.2(4) . . . . ?
Mn2 N8 C16 C43 176.27(19) . . . . ?
C23 N8 C16 C13 -179.6(2) . . . . ?
Mn2 N8 C16 C13 -3.5(3) . . . . ?
N7 C13 C16 N8 3.8(3) . . . . ?
C33 C13 C16 N8 -175.2(2) . . . . ?
N7 C13 C16 C43 -176.0(2) . . . . ?
C33 C13 C16 C43 5.0(4) . . . . ?
C31 N9 C17 C39 0.1(4) . . . . ?
Mn1 N9 C17 C39 177.69(19) . . . . ?
C31 N9 C17 C19 -179.6(2) . . . . ?
Mn1 N9 C17 C19 -2.0(3) . . . . ?
C22 N6 C19 C40 0.9(4) . . . . ?
Mn1 N6 C19 C40 176.74(19) . . . . ?
C22 N6 C19 C17 -179.0(2) . . . . ?
Mn1 N6 C19 C17 -3.1(3) . . . . ?
N9 C17 C19 N6 3.4(3) . . . . ?
C39 C17 C19 N6 -176.3(2) . . . . ?
N9 C17 C19 C40 -176.5(2) . . . . ?
C39 C17 C19 C40 3.8(4) . . . . ?
O5 C12 C21 C30 167.8(2) . . . . ?
O3 C12 C21 C30 -11.3(3) . . . . ?
O5 C12 C21 C32 -8.3(3) . . . . ?
O3 C12 C21 C32 172.5(2) . . . . ?
C19 N6 C22 C42 -0.6(4) . . . . ?
Mn1 N6 C22 C42 -176.1(2) . . . . ?
C16 N8 C23 C50 -0.3(4) . . . . ?
Mn2 N8 C23 C50 -176.1(2) . . . . ?
C13 N7 C24 C34 -0.6(4) . . . . ?
Mn2 N7 C24 C34 -177.03(19) . . . . ?
O4 C15 C25 C37 178.0(2) . . . . ?
O2 C15 C25 C37 -1.2(3) . . . . ?
O4 C15 C25 C29 -0.5(3) . . . . ?
O2 C15 C25 C29 -179.6(2) . . . . ?
C37 C25 C29 C47 -1.3(4) . . . . ?
C15 C25 C29 C47 177.2(2) . . . . ?
C32 C21 C30 C45 2.1(4) . . . . ?
C12 C21 C30 C45 -174.0(2) . . . . ?
C17 N9 C31 C36 -0.1(4) . . . . ?
Mn1 N9 C31 C36 -177.5(2) . . . . ?
C30 C21 C32 C49 -0.6(4) . . . . ?
C12 C21 C32 C49 175.6(2) . . . . ?
C34 C28 C33 C13 -0.8(4) . . . . ?
N7 C13 C33 C28 0.7(4) . . . . ?
C16 C13 C33 C28 179.6(2) . . . . ?
C33 C28 C34 C24 0.2(4) . . . . ?
N7 C24 C34 C28 0.5(4) . . . . ?
N9 C31 C36 C44 -0.2(5) . . . . ?
C29 C25 C37 C51 1.3(3) . . . . ?
C15 C25 C37 C51 -177.1(2) . . . . ?
N9 C17 C39 C44 0.2(4) . . . . ?
C19 C17 C39 C44 179.9(3) . . . . ?
C42 C35 C40 C19 0.0(5) . . . . ?
N6 C19 C40 C35 -0.6(4) . . . . ?
C17 C19 C40 C35 179.2(3) . . . . ?
C40 C35 C42 C22 0.3(5) . . . . ?
N6 C22 C42 C35 0.0(5) . . . . ?
N8 C16 C43 C48 0.0(4) . . . . ?
C13 C16 C43 C48 179.8(3) . . . . ?
C31 C36 C44 C39 0.5(5) . . . . ?
C17 C39 C44 C36 -0.5(5) . . . . ?
C21 C30 C45 C52 -1.9(4) . . . . ?
F2 C41 C47 C29 -179.9(2) . . . . ?
C51 C41 C47 C29 2.0(4) . . . . ?
C25 C29 C47 C41 -0.4(4) . . . . ?
C16 C43 C48 C50 -0.2(5) . . . . ?
C21 C32 C49 F5 -176.2(3) . . . . ?
C21 C32 C49 C52 -1.0(4) . . . . ?
C43 C48 C50 C23 0.1(5) . . . . ?
N8 C23 C50 C48 0.1(5) . . . . ?
F2 C41 C51 F1 0.5(4) . . . . ?
C47 C41 C51 F1 178.5(2) . . . . ?
F2 C41 C51 C37 179.9(2) . . . . ?
C47 C41 C51 C37 -2.1(4) . . . . ?
C25 C37 C51 F1 179.8(2) . . . . ?
C25 C37 C51 C41 0.3(4) . . . . ?
C30 C45 C52 F4 178.5(3) . . . . ?
C30 C45 C52 C49 0.3(5) . . . . ?
F5 C49 C52 F4 -1.7(4) . . . . ?
C32 C49 C52 F4 -177.1(3) . . . . ?
F5 C49 C52 C45 176.6(3) . . . . ?
C32 C49 C52 C45 1.2(5) . . . . ?

_refine_diff_density_max         1.414
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_compound11
_audit_block_doi                 10.5517/ccdc.csd.cc1zlxwc
_database_code_depnum_ccdc_archive 'CCDC 1835444'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-19 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         ?
_chemical_formula_sum            'C38 H32 Cl2 F4 Mn2 N4 O14'
_chemical_formula_weight         1025.45

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'
F F 0.0727 0.0534 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

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

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

_cell_length_a                   23.5015(2)
_cell_length_b                   23.5015(2)
_cell_length_c                   15.9233(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8794.76(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      75.22

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             4160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.555
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32225
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.353
_diffrn_reflns_theta_max         75.804
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9016
_reflns_number_gt                7668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.999

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1324P)²+6.0536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3071 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9016
_refine_ls_number_parameters     579
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1799
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.072 374 104 ' '
2 0.500 1.000 -0.102 374 104 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


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
F4 F 0.41653(19) 0.5443(2) 0.0137(3) 0.0634(10) Uani 1 1 d . . . . .
F3 F 0.3166(2) 0.4692(2) 0.2448(3) 0.0771(13) Uani 1 1 d . . . . .
F1 F 0.3706(2) 0.2771(2) -0.0733(3) 0.0745(12) Uani 1 1 d . . . . .
F2 F 0.2922(3) 0.3870(2) -0.2889(3) 0.0909(18) Uani 1 1 d . . . . .
O12 O 0.1485(5) 0.5616(4) 0.0822(5) 0.118(3) Uani 1 1 d . . . . .
O10 O 0.0989(3) 0.5465(4) -0.0435(8) 0.116(3) Uani 1 1 d . . . . .
O11 O 0.1309(4) 0.6373(3) -0.0060(5) 0.099(2) Uani 1 1 d . . . . .
O9 O 0.1943(3) 0.5665(2) -0.0456(5) 0.0778(16) Uani 1 1 d . . . . .
C3 C 0.1416(7) 0.4539(5) -0.3261(10) 0.115(5) Uani 1 1 d . . . . .
H3 H 0.122247 0.446856 -0.377408 0.139 Uiso 1 1 calc R U . . .
O13 O 0.2053(2) 0.4373(3) -0.0111(4) 0.0684(13) Uani 1 1 d . . . . .
C18 C 0.1541(6) 0.4255(5) 0.3079(7) 0.103(4) Uani 1 1 d . . . . .
H18 H 0.138002 0.434053 0.361080 0.124 Uiso 1 1 calc R U . . .
O1S O 0.1343(5) 0.0689(5) -0.0517(8) 0.128(3) Uani 1 1 d D U . . .
C3S C 0.1856(8) 0.0866(12) -0.0107(17) 0.228(12) Uani 1 1 d D U . . .
H3S1 H 0.182042 0.081241 0.050715 0.274 Uiso 1 1 calc R U . . .
H3S2 H 0.192725 0.127414 -0.021889 0.274 Uiso 1 1 calc R U . . .
C4S C 0.2341(10) 0.0516(11) -0.0437(18) 0.200(10) Uani 1 1 d D U . . .
H4S1 H 0.225441 0.011073 -0.036225 0.299 Uiso 1 1 calc R U . . .
H4S2 H 0.268892 0.061078 -0.012966 0.299 Uiso 1 1 calc R U . . .
H4S3 H 0.239482 0.059620 -0.103585 0.299 Uiso 1 1 calc R U . . .
C2S C 0.0876(9) 0.0957(14) -0.012(2) 0.240(13) Uani 1 1 d D U . . .
H2S1 H 0.094491 0.137198 -0.009758 0.288 Uiso 1 1 calc R U . . .
H2S2 H 0.085224 0.081893 0.047095 0.288 Uiso 1 1 calc R U . . .
C1S C 0.0317(12) 0.0849(16) -0.054(3) 0.269(17) Uani 1 1 d D U . . .
H1S1 H 0.035545 0.092261 -0.114540 0.403 Uiso 1 1 calc R U . . .
H1S2 H 0.002665 0.110171 -0.030594 0.403 Uiso 1 1 calc R U . . .
H1S3 H 0.020393 0.045197 -0.045433 0.403 Uiso 1 1 calc R U . . .
Mn1 Mn 0.23630(6) 0.37783(5) 0.04226(8) 0.0626(3) Uani 1 1 d . . . . .
Mn2 Mn 0.24520(5) 0.48660(5) -0.07284(7) 0.0543(3) Uani 1 1 d . . . . .
Cl2 Cl 0.14297(8) 0.57841(8) -0.00162(13) 0.0665(5) Uani 1 1 d . . . . .
Cl1 Cl 0.13795(13) 0.28425(11) -0.03405(17) 0.0901(7) Uani 1 1 d . . . . .
N2 N 0.2834(3) 0.5402(2) -0.1579(4) 0.0538(12) Uani 1 1 d . . . . .
O3 O 0.3005(2) 0.5088(2) 0.0133(3) 0.0567(11) Uani 1 1 d . . . . .
O4 O 0.3116(2) 0.4260(2) 0.0805(3) 0.0597(11) Uani 1 1 d . . . . .
N3 N 0.2628(3) 0.3121(3) 0.1193(4) 0.0637(15) Uani 1 1 d . . . . .
O1 O 0.3027(2) 0.4228(2) -0.1230(3) 0.0542(10) Uani 1 1 d . . . . .
C28 C 0.3912(4) 0.2547(4) -0.2135(6) 0.071(2) Uani 1 1 d . . . . .
H28 H 0.414732 0.224146 -0.195821 0.086 Uiso 1 1 calc R U . . .
N4 N 0.2000(3) 0.4001(3) 0.1561(5) 0.0729(18) Uani 1 1 d . . . . .
C6 C 0.2648(4) 0.5357(3) -0.2369(5) 0.0603(17) Uani 1 1 d . . . . .
C32 C 0.3218(3) 0.4770(3) 0.0680(4) 0.0544(15) Uani 1 1 d . . . . .
O2 O 0.2740(3) 0.3446(2) -0.0548(3) 0.0629(12) Uani 1 1 d . . . . .
C14 C 0.2627(4) 0.2763(4) 0.2585(6) 0.075(2) Uani 1 1 d . . . . .
H14 H 0.251650 0.280237 0.315595 0.090 Uiso 1 1 calc R U . . .
C25 C 0.3012(3) 0.3701(3) -0.1137(4) 0.0557(15) Uani 1 1 d . . . . .
C9 C 0.3538(4) 0.6068(4) -0.2026(6) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.384115 0.631856 -0.188921 0.085 Uiso 1 1 calc R U . . .
C38 C 0.4093(3) 0.5371(3) 0.0975(4) 0.0554(15) Uani 1 1 d . . . . .
C26 C 0.3293(3) 0.3344(3) -0.1761(5) 0.0570(16) Uani 1 1 d . . . . .
N1 N 0.1969(3) 0.4726(3) -0.1782(4) 0.0600(14) Uani 1 1 d . . . . .
C5 C 0.2159(4) 0.4983(3) -0.2495(5) 0.0642(18) Uani 1 1 d . . . . .
C10 C 0.3267(3) 0.5755(3) -0.1389(5) 0.0570(15) Uani 1 1 d . . . . .
H10 H 0.338979 0.579221 -0.082273 0.068 Uiso 1 1 calc R U . . .
C31 C 0.3250(4) 0.3435(4) -0.2618(5) 0.069(2) Uani 1 1 d . . . . .
C15 C 0.2464(4) 0.3164(4) 0.2012(5) 0.069(2) Uani 1 1 d . . . . .
C33 C 0.3649(3) 0.5048(3) 0.1264(4) 0.0537(15) Uani 1 1 d . . . . .
C11 C 0.2928(4) 0.2676(4) 0.0942(6) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.303141 0.264401 0.036750 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2108(4) 0.3653(4) 0.2207(6) 0.070(2) Uani 1 1 d . . . . .
C8 C 0.3371(5) 0.6015(4) -0.2819(6) 0.079(2) Uani 1 1 d . . . . .
H8 H 0.355795 0.622343 -0.324942 0.095 Uiso 1 1 calc R U . . .
C34 C 0.3602(4) 0.4993(4) 0.2124(5) 0.0638(18) Uani 1 1 d . . . . .
C27 C 0.3643(4) 0.2877(3) -0.1562(5) 0.0636(18) Uani 1 1 d . . . . .
C35 C 0.3985(5) 0.5233(4) 0.2682(5) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.394370 0.518321 0.327137 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2954(4) 0.2296(5) 0.2343(7) 0.081(3) Uani 1 1 d . . . . .
H13 H 0.307442 0.201924 0.273889 0.097 Uiso 1 1 calc R U . . .
O6 O 0.0842(5) 0.2616(5) -0.0048(6) 0.144(5) Uani 1 1 d . . . . .
O5 O 0.1573(3) 0.3218(3) 0.0309(5) 0.0867(19) Uani 1 1 d . . . . .
C36 C 0.4426(5) 0.5543(4) 0.2356(6) 0.080(3) Uani 1 1 d . . . . .
H36 H 0.469175 0.571220 0.273031 0.096 Uiso 1 1 calc R U . . .
C12 C 0.3097(4) 0.2253(5) 0.1506(7) 0.082(2) Uani 1 1 d . . . . .
H12 H 0.330966 0.193519 0.131227 0.098 Uiso 1 1 calc R U . . .
C37 C 0.4499(4) 0.5621(3) 0.1487(5) 0.0662(19) Uani 1 1 d . . . . .
H37 H 0.480802 0.583251 0.126339 0.079 Uiso 1 1 calc R U . . .
C17 C 0.1875(5) 0.3778(5) 0.2975(7) 0.096(3) Uani 1 1 d . . . . .
H17 H 0.194519 0.353423 0.343936 0.116 Uiso 1 1 calc R U . . .
O8 O 0.1278(4) 0.3162(4) -0.1083(5) 0.102(2) Uani 1 1 d . . . . .
C1 C 0.1529(5) 0.4382(4) -0.1819(8) 0.082(3) Uani 1 1 d . . . . .
H1 H 0.141160 0.419183 -0.132251 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1883(6) 0.4901(4) -0.3244(7) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.200864 0.508682 -0.374028 0.107 Uiso 1 1 calc R U . . .
C29 C 0.3840(4) 0.2659(4) -0.2972(6) 0.075(2) Uani 1 1 d . . . . .
H29 H 0.401859 0.242283 -0.337741 0.090 Uiso 1 1 calc R U . . .
O7 O 0.1820(5) 0.2414(4) -0.0468(8) 0.123(3) Uani 1 1 d . . . . .
C20 C 0.1683(5) 0.4462(5) 0.1650(8) 0.092(3) Uani 1 1 d . . . . .
H20 H 0.161855 0.470339 0.118109 0.110 Uiso 1 1 calc R U . . .
C7 C 0.2919(5) 0.5654(4) -0.3019(6) 0.076(2) Uani 1 1 d . . . . .
H7 H 0.279702 0.560981 -0.358457 0.091 Uiso 1 1 calc R U . . .
C30 C 0.3513(5) 0.3109(4) -0.3232(6) 0.080(2) Uani 1 1 d . . . . .
H30 H 0.346774 0.319353 -0.381197 0.096 Uiso 1 1 calc R U . . .
C2 C 0.1237(6) 0.4287(5) -0.2540(10) 0.104(4) Uani 1 1 d . . . . .
H2 H 0.091183 0.404777 -0.254128 0.125 Uiso 1 1 calc R U . . .
C19 C 0.1446(7) 0.4597(6) 0.2415(9) 0.115(5) Uani 1 1 d . . . . .
H19 H 0.121748 0.492819 0.247432 0.138 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F4 C38 1.356(8) . ?
F3 C34 1.347(10) . ?
F1 C27 1.352(10) . ?
F2 C31 1.350(11) . ?
O12 Cl2 1.398(7) . ?
O10 Cl2 1.442(9) . ?
O11 Cl2 1.415(7) . ?
O9 Cl2 1.423(6) . ?
O9 Mn2 2.267(6) . ?
C3 C2 1.36(2) . ?
C3 C4 1.388(17) . ?
C3 H3 0.9500 . ?
O13 Mn2 1.785(5) . ?
O13 Mn1 1.791(6) . ?
C18 C19 1.347(19) . ?
C18 C17 1.378(18) . ?
C18 H18 0.9500 . ?
O1S C2S 1.418(14) . ?
O1S C3S 1.432(13) . ?
C3S C4S 1.4998(15) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C2S C1S 1.5001(15) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
Mn1 O2 1.946(6) . ?
Mn1 N3 2.068(7) . ?
Mn1 N4 2.071(7) . ?
Mn1 O4 2.188(5) . ?
Mn1 O5 2.284(6) . ?
Mn1 Mn2 3.1523(16) . ?
Mn2 O3 1.960(5) . ?
Mn2 N1 2.052(6) . ?
Mn2 N2 2.057(6) . ?
Mn2 O1 2.171(5) . ?
Cl1 O8 1.420(8) . ?
Cl1 O5 1.433(8) . ?
Cl1 O6 1.449(9) . ?
Cl1 O7 1.458(10) . ?
N2 C6 1.335(10) . ?
N2 C10 1.347(9) . ?
O3 C32 1.252(9) . ?
O4 C32 1.239(9) . ?
N3 C11 1.323(12) . ?
N3 C15 1.365(11) . ?
O1 C25 1.246(9) . ?
C28 C27 1.354(13) . ?
C28 C29 1.370(14) . ?
C28 H28 0.9500 . ?
N4 C20 1.321(14) . ?
N4 C16 1.340(12) . ?
C6 C7 1.401(12) . ?
C6 C5 1.461(12) . ?
C32 C33 1.522(10) . ?
O2 C25 1.282(9) . ?
C14 C15 1.367(13) . ?
C14 C13 1.393(16) . ?
C14 H14 0.9500 . ?
C25 C26 1.459(11) . ?
C9 C8 1.328(14) . ?
C9 C10 1.406(11) . ?
C9 H9 0.9500 . ?
C38 C33 1.369(11) . ?
C38 C37 1.385(11) . ?
C26 C31 1.385(11) . ?
C26 C27 1.407(11) . ?
N1 C1 1.313(12) . ?
N1 C5 1.361(11) . ?
C5 C4 1.372(12) . ?
C10 H10 0.9500 . ?
C31 C30 1.388(14) . ?
C15 C16 1.455(14) . ?
C33 C34 1.380(10) . ?
C11 C12 1.397(14) . ?
C11 H11 0.9500 . ?
C16 C17 1.371(14) . ?
C8 C7 1.398(15) . ?
C8 H8 0.9500 . ?
C34 C35 1.385(13) . ?
C35 C36 1.369(16) . ?
C35 H35 0.9500 . ?
C13 C12 1.377(15) . ?
C13 H13 0.9500 . ?
C36 C37 1.407(14) . ?
C36 H36 0.9500 . ?
C12 H12 0.9500 . ?
C37 H37 0.9500 . ?
C17 H17 0.9500 . ?
C1 C2 1.356(17) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C29 C30 1.370(14) . ?
C29 H29 0.9500 . ?
C20 C19 1.376(17) . ?
C20 H20 0.9500 . ?
C7 H7 0.9500 . ?
C30 H30 0.9500 . ?
C2 H2 0.9500 . ?
C19 H19 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
Cl2 O9 Mn2 134.8(4) . . ?
C2 C3 C4 119.7(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
Mn2 O13 Mn1 123.6(3) . . ?
C19 C18 C17 119.1(10) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C2S O1S C3S 108.6(17) . . ?
O1S C3S C4S 108.7(19) . . ?
O1S C3S H3S1 110.0 . . ?
C4S C3S H3S1 110.0 . . ?
O1S C3S H3S2 110.0 . . ?
C4S C3S H3S2 110.0 . . ?
H3S1 C3S H3S2 108.3 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O1S C2S C1S 114(2) . . ?
O1S C2S H2S1 108.9 . . ?
C1S C2S H2S1 108.9 . . ?
O1S C2S H2S2 108.9 . . ?
C1S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 107.7 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O13 Mn1 O2 97.0(3) . . ?
O13 Mn1 N3 170.7(3) . . ?
O2 Mn1 N3 92.0(3) . . ?
O13 Mn1 N4 92.9(3) . . ?
O2 Mn1 N4 170.0(3) . . ?
N3 Mn1 N4 78.1(3) . . ?
O13 Mn1 O4 93.3(2) . . ?
O2 Mn1 O4 93.4(2) . . ?
N3 Mn1 O4 88.8(2) . . ?
N4 Mn1 O4 87.7(3) . . ?
O13 Mn1 O5 94.7(3) . . ?
O2 Mn1 O5 94.4(3) . . ?
N3 Mn1 O5 82.0(3) . . ?
N4 Mn1 O5 83.1(3) . . ?
O4 Mn1 O5 168.1(2) . . ?
O13 Mn1 Mn2 28.14(17) . . ?
O2 Mn1 Mn2 80.38(15) . . ?
N3 Mn1 Mn2 158.52(19) . . ?
N4 Mn1 Mn2 109.3(2) . . ?
O4 Mn1 Mn2 71.83(14) . . ?
O5 Mn1 Mn2 118.4(2) . . ?
O13 Mn2 O3 97.8(2) . . ?
O13 Mn2 N1 93.2(3) . . ?
O3 Mn2 N1 168.9(2) . . ?
O13 Mn2 N2 171.7(3) . . ?
O3 Mn2 N2 90.5(2) . . ?
N1 Mn2 N2 78.5(3) . . ?
O13 Mn2 O1 94.6(2) . . ?
O3 Mn2 O1 91.6(2) . . ?
N1 Mn2 O1 86.2(2) . . ?
N2 Mn2 O1 84.8(2) . . ?
O13 Mn2 O9 98.9(3) . . ?
O3 Mn2 O9 89.8(2) . . ?
N1 Mn2 O9 89.8(3) . . ?
N2 Mn2 O9 81.3(2) . . ?
O1 Mn2 O9 166.1(2) . . ?
O13 Mn2 Mn1 28.24(19) . . ?
O3 Mn2 Mn1 81.53(15) . . ?
N1 Mn2 Mn1 107.99(18) . . ?
N2 Mn2 Mn1 155.35(18) . . ?
O1 Mn2 Mn1 72.23(13) . . ?
O9 Mn2 Mn1 121.68(17) . . ?
O12 Cl2 O11 110.0(5) . . ?
O12 Cl2 O9 109.6(5) . . ?
O11 Cl2 O9 109.8(4) . . ?
O12 Cl2 O10 111.2(7) . . ?
O11 Cl2 O10 110.0(5) . . ?
O9 Cl2 O10 106.1(5) . . ?
O8 Cl1 O5 109.2(5) . . ?
O8 Cl1 O6 108.4(6) . . ?
O5 Cl1 O6 105.7(5) . . ?
O8 Cl1 O7 111.6(7) . . ?
O5 Cl1 O7 107.4(6) . . ?
O6 Cl1 O7 114.2(7) . . ?
C6 N2 C10 120.6(7) . . ?
C6 N2 Mn2 115.3(5) . . ?
C10 N2 Mn2 123.9(5) . . ?
C32 O3 Mn2 126.5(5) . . ?
C32 O4 Mn1 127.8(5) . . ?
C11 N3 C15 119.8(8) . . ?
C11 N3 Mn1 124.9(6) . . ?
C15 N3 Mn1 115.3(6) . . ?
C25 O1 Mn2 128.6(5) . . ?
C27 C28 C29 119.2(9) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C20 N4 C16 121.7(8) . . ?
C20 N4 Mn1 122.3(7) . . ?
C16 N4 Mn1 116.1(6) . . ?
N2 C6 C7 120.5(8) . . ?
N2 C6 C5 115.8(7) . . ?
C7 C6 C5 123.7(8) . . ?
O4 C32 O3 127.6(7) . . ?
O4 C32 C33 116.5(7) . . ?
O3 C32 C33 115.9(6) . . ?
C25 O2 Mn1 128.3(5) . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O1 C25 O2 124.4(7) . . ?
O1 C25 C26 118.5(6) . . ?
O2 C25 C26 117.0(6) . . ?
C8 C9 C10 120.3(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
F4 C38 C33 119.7(6) . . ?
F4 C38 C37 116.1(7) . . ?
C33 C38 C37 124.2(7) . . ?
C31 C26 C27 112.6(8) . . ?
C31 C26 C25 123.3(7) . . ?
C27 C26 C25 124.1(7) . . ?
C1 N1 C5 119.5(8) . . ?
C1 N1 Mn2 124.8(7) . . ?
C5 N1 Mn2 115.4(5) . . ?
N1 C5 C4 120.6(9) . . ?
N1 C5 C6 114.2(7) . . ?
C4 C5 C6 125.2(8) . . ?
N2 C10 C9 120.1(7) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
F2 C31 C26 118.2(8) . . ?
F2 C31 C30 116.6(8) . . ?
C26 C31 C30 125.2(9) . . ?
N3 C15 C14 120.5(9) . . ?
N3 C15 C16 115.1(8) . . ?
C14 C15 C16 124.3(8) . . ?
C38 C33 C34 116.6(7) . . ?
C38 C33 C32 122.6(6) . . ?
C34 C33 C32 120.8(7) . . ?
N3 C11 C12 121.4(8) . . ?
N3 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
N4 C16 C17 118.6(9) . . ?
N4 C16 C15 115.3(7) . . ?
C17 C16 C15 126.1(9) . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
F3 C34 C33 119.3(7) . . ?
F3 C34 C35 117.6(7) . . ?
C33 C34 C35 123.1(9) . . ?
F1 C27 C28 120.0(8) . . ?
F1 C27 C26 115.4(7) . . ?
C28 C27 C26 124.6(8) . . ?
C36 C35 C34 117.8(8) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C12 C13 C14 117.4(10) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
Cl1 O5 Mn1 132.0(5) . . ?
C35 C36 C37 122.3(8) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C13 C12 C11 119.9(11) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C38 C37 C36 116.1(9) . . ?
C38 C37 H37 121.9 . . ?
C36 C37 H37 121.9 . . ?
C16 C17 C18 120.5(10) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N1 C1 C2 122.5(12) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C5 C4 C3 118.4(11) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C30 C29 C28 120.8(9) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N4 C20 C19 120.8(11) . . ?
N4 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C8 C7 C6 118.6(8) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C29 C30 C31 117.5(9) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C1 C2 C3 119.2(12) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C18 C19 C20 119.3(12) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.079



