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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mor1018_2x_half_EtOH
_database_code_depnum_ccdc_archive 'CCDC 1921977'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C30 H32 Mn N4 O2), 2 (Cl O4), C2 H6 O'
_chemical_formula_sum            'C62 H70 Cl2 Mn2 N8 O13'
_chemical_formula_weight         1316.04

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                   8.2079(1)
_cell_length_b                   11.8247(2)
_cell_length_c                   15.7728(2)
_cell_angle_alpha                90.977(1)
_cell_angle_beta                 96.600(1)
_cell_angle_gamma                106.418(2)
_cell_volume                     1456.71(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      3.0910
_cell_measurement_theta_max      30.5070

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             686
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            23566
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         30.514
_diffrn_reflns_theta_full        25.242
_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             8887
_reflns_number_gt                7368
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0349P)²+0.7399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8887
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Mn Mn 0.78204(3) 0.23525(2) 0.23263(2) 0.01015(6) Uani 1 1 d . . . . .
O1 O 0.85022(13) 0.19168(9) 0.34130(7) 0.0132(2) Uani 1 1 d . . . . .
O2 O 0.70879(13) 0.27689(9) 0.12450(7) 0.0126(2) Uani 1 1 d . . . . .
N1 N 0.54270(15) 0.11843(11) 0.24332(8) 0.0116(2) Uani 1 1 d . . . . .
N2 N 0.83871(15) 0.08654(11) 0.16355(8) 0.0130(2) Uani 1 1 d . . . . .
H2 H 0.8585 0.0299 0.2072 0.016 Uiso 1 1 calc R U . . .
N3 N 1.06123(16) 0.31313(11) 0.22184(8) 0.0137(2) Uani 1 1 d . . . . .
H3 H 1.0707 0.3682 0.1740 0.016 Uiso 1 1 calc R U . . .
N4 N 0.79555(15) 0.40837(11) 0.27565(8) 0.0118(2) Uani 1 1 d . . . . .
C1 C 0.75912(19) 0.18706(13) 0.40633(9) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.8532(2) 0.22032(14) 0.48888(10) 0.0164(3) Uani 1 1 d . . . . .
H2A H 0.9748 0.2453 0.4948 0.020 Uiso 1 1 calc R U . . .
C3 C 0.7713(2) 0.21682(14) 0.55935(10) 0.0178(3) Uani 1 1 d . . . . .
H3A H 0.8367 0.2391 0.6138 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5899(2) 0.18049(14) 0.55309(10) 0.0169(3) Uani 1 1 d . . . . .
C5 C 0.5057(2) 0.17982(15) 0.62685(10) 0.0221(3) Uani 1 1 d . . . . .
H5 H 0.5718 0.2044 0.6809 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3309(2) 0.14427(16) 0.62131(11) 0.0245(4) Uani 1 1 d . . . . .
H6 H 0.2761 0.1441 0.6712 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2334(2) 0.10803(15) 0.54150(11) 0.0224(3) Uani 1 1 d . . . . .
H7 H 0.1121 0.0827 0.5377 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3109(2) 0.10856(14) 0.46847(10) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.2422 0.0843 0.4150 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4916(2) 0.14478(13) 0.47209(9) 0.0141(3) Uani 1 1 d . . . . .
C10 C 0.57977(19) 0.14760(13) 0.39747(9) 0.0126(3) Uani 1 1 d . . . . .
C11 C 0.48585(18) 0.09727(13) 0.31620(9) 0.0122(3) Uani 1 1 d . . . . .
H11 H 0.3743 0.0448 0.3162 0.015 Uiso 1 1 calc R U . . .
C12 C 0.44345(18) 0.04592(13) 0.16797(9) 0.0135(3) Uani 1 1 d . . . . .
H12A H 0.4233 0.0981 0.1220 0.016 Uiso 1 1 calc R U . . .
H12B H 0.3307 -0.0004 0.1829 0.016 Uiso 1 1 calc R U . . .
C13 C 0.53647(19) -0.03807(13) 0.13549(10) 0.0151(3) Uani 1 1 d . . . . .
H13A H 0.5642 -0.0850 0.1836 0.018 Uiso 1 1 calc R U . . .
H13B H 0.4568 -0.0938 0.0915 0.018 Uiso 1 1 calc R U . . .
C14 C 0.70068(19) 0.01938(14) 0.09756(10) 0.0150(3) Uani 1 1 d . . . . .
H14A H 0.7389 -0.0425 0.0695 0.018 Uiso 1 1 calc R U . . .
H14B H 0.6776 0.0733 0.0534 0.018 Uiso 1 1 calc R U . . .
C15 C 1.00212(19) 0.13605(14) 0.12812(10) 0.0161(3) Uani 1 1 d . . . . .
H15A H 0.9836 0.1819 0.0778 0.019 Uiso 1 1 calc R U . . .
H15B H 1.0471 0.0714 0.1098 0.019 Uiso 1 1 calc R U . . .
C16 C 1.12871(19) 0.21539(14) 0.19689(10) 0.0159(3) Uani 1 1 d . . . . .
H16A H 1.1466 0.1694 0.2472 0.019 Uiso 1 1 calc R U . . .
H16B H 1.2402 0.2478 0.1752 0.019 Uiso 1 1 calc R U . . .
C17 C 1.16266(19) 0.38115(14) 0.29942(10) 0.0153(3) Uani 1 1 d . . . . .
H17A H 1.2854 0.4050 0.2915 0.018 Uiso 1 1 calc R U . . .
H17B H 1.1485 0.3302 0.3488 0.018 Uiso 1 1 calc R U . . .
C18 C 1.10824(18) 0.49074(13) 0.31871(10) 0.0157(3) Uani 1 1 d . . . . .
H18A H 1.1145 0.5377 0.2672 0.019 Uiso 1 1 calc R U . . .
H18B H 1.1920 0.5393 0.3649 0.019 Uiso 1 1 calc R U . . .
C19 C 0.92919(18) 0.46873(13) 0.34543(10) 0.0141(3) Uani 1 1 d . . . . .
H19A H 0.9197 0.4198 0.3959 0.017 Uiso 1 1 calc R U . . .
H19B H 0.9112 0.5451 0.3619 0.017 Uiso 1 1 calc R U . . .
C20 C 0.70659(18) 0.46995(13) 0.23642(9) 0.0118(3) Uani 1 1 d . . . . .
H20 H 0.7245 0.5487 0.2578 0.014 Uiso 1 1 calc R U . . .
C21 C 0.58109(17) 0.42775(12) 0.16192(9) 0.0104(3) Uani 1 1 d . . . . .
C22 C 0.45533(17) 0.48905(12) 0.13700(9) 0.0109(3) Uani 1 1 d . . . . .
C23 C 0.44402(18) 0.59020(13) 0.18303(10) 0.0132(3) Uani 1 1 d . . . . .
H23 H 0.5199 0.6190 0.2339 0.016 Uiso 1 1 calc R U . . .
C24 C 0.32475(19) 0.64707(13) 0.15498(10) 0.0145(3) Uani 1 1 d . . . . .
H24 H 0.3210 0.7154 0.1863 0.017 Uiso 1 1 calc R U . . .
C25 C 0.20837(18) 0.60627(14) 0.08101(10) 0.0156(3) Uani 1 1 d . . . . .
H25 H 0.1264 0.6464 0.0625 0.019 Uiso 1 1 calc R U . . .
C26 C 0.21447(18) 0.50799(14) 0.03594(10) 0.0143(3) Uani 1 1 d . . . . .
H26 H 0.1353 0.4797 -0.0139 0.017 Uiso 1 1 calc R U . . .
C27 C 0.33651(18) 0.44775(13) 0.06215(9) 0.0120(3) Uani 1 1 d . . . . .
C28 C 0.34642(18) 0.34888(13) 0.01273(9) 0.0134(3) Uani 1 1 d . . . . .
H28 H 0.2659 0.3202 -0.0366 0.016 Uiso 1 1 calc R U . . .
C29 C 0.46961(18) 0.29466(13) 0.03503(9) 0.0122(3) Uani 1 1 d . . . . .
H29 H 0.4758 0.2302 0.0000 0.015 Uiso 1 1 calc R U . . .
C30 C 0.58937(18) 0.33266(13) 0.10981(9) 0.0115(3) Uani 1 1 d . . . . .
Cl Cl 0.98074(4) 0.82074(3) 0.20111(2) 0.01263(7) Uani 1 1 d . . . . .
O3 O 1.05186(15) 0.92505(10) 0.25816(8) 0.0214(2) Uani 1 1 d . . . . .
O4 O 0.79839(14) 0.79972(12) 0.18406(8) 0.0240(3) Uani 1 1 d . . . . .
O5 O 1.05451(16) 0.83935(11) 0.12211(8) 0.0242(3) Uani 1 1 d . . . . .
O6 O 1.01741(17) 0.72053(11) 0.24072(8) 0.0256(3) Uani 1 1 d . . . . .
C31A C 0.4339(3) 0.4945(2) 0.53028(16) 0.0514(6) Uani 0.301(4) 1 d . . P A -1
H31A H 0.4906 0.4923 0.5889 0.062 Uiso 0.301(4) 1 calc R U P A -1
H31B H 0.3968 0.5673 0.5282 0.062 Uiso 0.301(4) 1 calc R U P A -1
C32A C 0.5661(3) 0.5055(2) 0.46972(16) 0.0514(6) Uani 0.301(4) 1 d . . P A -1
H32A H 0.6697 0.5683 0.4916 0.077 Uiso 0.301(4) 1 calc R U P A -1
H32B H 0.5206 0.5247 0.4133 0.077 Uiso 0.301(4) 1 calc R U P A -1
H32C H 0.5942 0.4306 0.4649 0.077 Uiso 0.301(4) 1 calc R U P A -1
O7A O 0.2930(6) 0.4019(5) 0.5177(3) 0.0365(15) Uiso 0.301(4) 1 d . . P A -1
H1O7 H 0.3211 0.3400 0.5093 0.055 Uiso 0.301(4) 1 calc R U P A -1
C31B C 0.5661(3) 0.5055(2) 0.46972(16) 0.0514(6) Uani 0.199(4) 1 d . . P A -2
H31C H 0.6788 0.5414 0.5038 0.062 Uiso 0.199(4) 1 calc R U P A -2
H31D H 0.5636 0.4240 0.4526 0.062 Uiso 0.199(4) 1 calc R U P A -2
C32B C 0.4339(3) 0.4945(2) 0.53028(16) 0.0514(6) Uani 0.199(4) 1 d . . P A -2
H32D H 0.3297 0.5067 0.4997 0.077 Uiso 0.199(4) 1 calc R U P A -2
H32E H 0.4788 0.5542 0.5775 0.077 Uiso 0.199(4) 1 calc R U P A -2
H32F H 0.4070 0.4156 0.5530 0.077 Uiso 0.199(4) 1 calc R U P A -2
O7B O 0.5658(10) 0.5612(7) 0.4012(5) 0.036(2) Uiso 0.199(4) 1 d . . P A -2
H2O7 H 0.6208 0.6325 0.4119 0.053 Uiso 0.199(4) 1 calc R U P A -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
Mn O2 1.8635(10) . ?
Mn O1 1.8679(10) . ?
Mn N1 2.0846(12) . ?
Mn N4 2.1143(13) . ?
Mn N2 2.2381(13) . ?
Mn N3 2.2429(13) . ?
O1 C1 1.3303(17) . ?
O2 C30 1.3296(17) . ?
N1 C11 1.2918(19) . ?
N1 C12 1.4693(18) . ?
N2 C14 1.4797(19) . ?
N2 C15 1.4811(19) . ?
N2 H2 1.0000 . ?
N3 C17 1.4803(19) . ?
N3 C16 1.4812(19) . ?
N3 H3 1.0000 . ?
N4 C20 1.2878(18) . ?
N4 C19 1.4755(18) . ?
C1 C10 1.402(2) . ?
C1 C2 1.423(2) . ?
C2 C3 1.359(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H3A 0.9500 . ?
C4 C9 1.419(2) . ?
C4 C5 1.419(2) . ?
C5 C6 1.368(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.447(2) . ?
C10 C11 1.442(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.528(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.522(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.450(2) . ?
C20 H20 0.9500 . ?
C21 C30 1.403(2) . ?
C21 C22 1.4439(19) . ?
C22 C23 1.419(2) . ?
C22 C27 1.425(2) . ?
C23 C24 1.374(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.421(2) . ?
C28 C29 1.360(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.423(2) . ?
C29 H29 0.9500 . ?
Cl O6 1.4382(12) . ?
Cl O4 1.4384(11) . ?
Cl O5 1.4407(12) . ?
Cl O3 1.4513(12) . ?
C31A O7A 1.342(5) . ?
C31A C32A 1.507(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
O7A H1O7 0.8400 . ?
O7B H2O7 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn O1 178.68(5) . . ?
O2 Mn N1 92.41(5) . . ?
O1 Mn N1 86.29(5) . . ?
O2 Mn N4 86.52(5) . . ?
O1 Mn N4 93.73(5) . . ?
N1 Mn N4 111.15(5) . . ?
O2 Mn N2 85.56(5) . . ?
O1 Mn N2 94.60(5) . . ?
N1 Mn N2 86.79(5) . . ?
N4 Mn N2 160.67(5) . . ?
O2 Mn N3 94.54(5) . . ?
O1 Mn N3 86.78(5) . . ?
N1 Mn N3 163.63(5) . . ?
N4 Mn N3 84.09(5) . . ?
N2 Mn N3 79.00(5) . . ?
C1 O1 Mn 123.17(9) . . ?
C30 O2 Mn 123.58(9) . . ?
C11 N1 C12 117.84(12) . . ?
C11 N1 Mn 122.11(10) . . ?
C12 N1 Mn 119.58(9) . . ?
C14 N2 C15 112.08(12) . . ?
C14 N2 Mn 115.24(9) . . ?
C15 N2 Mn 107.29(9) . . ?
C14 N2 H2 107.3 . . ?
C15 N2 H2 107.3 . . ?
Mn N2 H2 107.3 . . ?
C17 N3 C16 111.81(12) . . ?
C17 N3 Mn 114.55(9) . . ?
C16 N3 Mn 107.40(9) . . ?
C17 N3 H3 107.6 . . ?
C16 N3 H3 107.6 . . ?
Mn N3 H3 107.6 . . ?
C20 N4 C19 117.47(13) . . ?
C20 N4 Mn 122.61(10) . . ?
C19 N4 Mn 119.29(9) . . ?
O1 C1 C10 123.55(13) . . ?
O1 C1 C2 116.58(13) . . ?
C10 C1 C2 119.82(13) . . ?
C3 C2 C1 120.82(14) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 121.26(14) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C9 C4 C5 119.64(15) . . ?
C9 C4 C3 119.60(14) . . ?
C5 C4 C3 120.76(15) . . ?
C6 C5 C4 121.04(16) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.49(15) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 121.02(16) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.85(15) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.95(14) . . ?
C8 C9 C10 123.22(14) . . ?
C4 C9 C10 118.83(14) . . ?
C1 C10 C11 119.69(13) . . ?
C1 C10 C9 119.64(13) . . ?
C11 C10 C9 120.27(13) . . ?
N1 C11 C10 124.63(13) . . ?
N1 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N1 C12 C13 111.52(12) . . ?
N1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 116.02(13) . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 C13 111.80(12) . . ?
N2 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N2 C15 C16 108.37(12) . . ?
N2 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
N2 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N3 C16 C15 109.20(12) . . ?
N3 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N3 C17 C18 111.94(12) . . ?
N3 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 115.95(12) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N4 C19 C18 111.44(12) . . ?
N4 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N4 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C21 124.68(13) . . ?
N4 C20 H20 117.7 . . ?
C21 C20 H20 117.7 . . ?
C30 C21 C22 119.45(13) . . ?
C30 C21 C20 120.14(13) . . ?
C22 C21 C20 120.23(13) . . ?
C23 C22 C27 117.54(13) . . ?
C23 C22 C21 123.34(13) . . ?
C27 C22 C21 119.12(13) . . ?
C24 C23 C22 120.84(14) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.38(14) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.14(14) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.21(14) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 120.65(13) . . ?
C26 C27 C22 119.87(13) . . ?
C28 C27 C22 119.43(13) . . ?
C29 C28 C27 120.90(13) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.24(13) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
O2 C30 C21 123.43(13) . . ?
O2 C30 C29 116.75(13) . . ?
C21 C30 C29 119.77(13) . . ?
O6 Cl O4 109.49(8) . . ?
O6 Cl O5 109.77(8) . . ?
O4 Cl O5 109.45(7) . . ?
O6 Cl O3 109.63(7) . . ?
O4 Cl O3 108.93(7) . . ?
O5 Cl O3 109.56(7) . . ?
O7A C31A C32A 118.0(4) . . ?
O7A C31A H31A 107.8 . . ?
C32A C31A H31A 107.8 . . ?
O7A C31A H31B 107.8 . . ?
C32A C31A H31B 107.8 . . ?
H31A C31A H31B 107.1 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A O7A H1O7 109.5 . . ?

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
N1 Mn O1 C1 -47.42(11) . . . . ?
N4 Mn O1 C1 63.56(11) . . . . ?
N2 Mn O1 C1 -133.89(11) . . . . ?
N3 Mn O1 C1 147.43(11) . . . . ?
N1 Mn O2 C30 64.79(11) . . . . ?
N4 Mn O2 C30 -46.26(11) . . . . ?
N2 Mn O2 C30 151.39(11) . . . . ?
N3 Mn O2 C30 -130.05(11) . . . . ?
Mn O1 C1 C10 37.77(18) . . . . ?
Mn O1 C1 C2 -144.72(11) . . . . ?
O1 C1 C2 C3 -179.06(13) . . . . ?
C10 C1 C2 C3 -1.4(2) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C3 C4 C9 1.3(2) . . . . ?
C2 C3 C4 C5 -178.52(15) . . . . ?
C9 C4 C5 C6 0.6(2) . . . . ?
C3 C4 C5 C6 -179.63(16) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
C7 C8 C9 C4 -0.1(2) . . . . ?
C7 C8 C9 C10 -179.71(15) . . . . ?
C5 C4 C9 C8 -0.5(2) . . . . ?
C3 C4 C9 C8 179.70(14) . . . . ?
C5 C4 C9 C10 179.17(14) . . . . ?
C3 C4 C9 C10 -0.6(2) . . . . ?
O1 C1 C10 C11 6.8(2) . . . . ?
C2 C1 C10 C11 -170.65(14) . . . . ?
O1 C1 C10 C9 179.49(13) . . . . ?
C2 C1 C10 C9 2.1(2) . . . . ?
C8 C9 C10 C1 178.62(14) . . . . ?
C4 C9 C10 C1 -1.0(2) . . . . ?
C8 C9 C10 C11 -8.7(2) . . . . ?
C4 C9 C10 C11 171.65(14) . . . . ?
C12 N1 C11 C10 170.29(13) . . . . ?
Mn N1 C11 C10 -1.8(2) . . . . ?
C1 C10 C11 N1 -24.0(2) . . . . ?
C9 C10 C11 N1 163.33(14) . . . . ?
C11 N1 C12 C13 -109.68(15) . . . . ?
Mn N1 C12 C13 62.64(14) . . . . ?
N1 C12 C13 C14 -67.57(17) . . . . ?
C15 N2 C14 C13 176.21(12) . . . . ?
Mn N2 C14 C13 -60.72(14) . . . . ?
C12 C13 C14 N2 68.92(17) . . . . ?
C14 N2 C15 C16 173.00(12) . . . . ?
Mn N2 C15 C16 45.54(13) . . . . ?
C17 N3 C16 C15 169.50(12) . . . . ?
Mn N3 C16 C15 43.02(13) . . . . ?
N2 C15 C16 N3 -61.13(15) . . . . ?
C16 N3 C17 C18 172.68(12) . . . . ?
Mn N3 C17 C18 -64.83(14) . . . . ?
N3 C17 C18 C19 67.38(17) . . . . ?
C20 N4 C19 C18 -106.53(15) . . . . ?
Mn N4 C19 C18 64.62(14) . . . . ?
C17 C18 C19 N4 -64.55(17) . . . . ?
C19 N4 C20 C21 174.35(13) . . . . ?
Mn N4 C20 C21 3.51(19) . . . . ?
N4 C20 C21 C30 -22.4(2) . . . . ?
N4 C20 C21 C22 162.53(14) . . . . ?
C30 C21 C22 C23 -176.26(13) . . . . ?
C20 C21 C22 C23 -1.2(2) . . . . ?
C30 C21 C22 C27 3.2(2) . . . . ?
C20 C21 C22 C27 178.23(13) . . . . ?
C27 C22 C23 C24 -1.3(2) . . . . ?
C21 C22 C23 C24 178.12(13) . . . . ?
C22 C23 C24 C25 1.1(2) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C27 -0.5(2) . . . . ?
C25 C26 C27 C28 -177.22(14) . . . . ?
C25 C26 C27 C22 0.3(2) . . . . ?
C23 C22 C27 C26 0.6(2) . . . . ?
C21 C22 C27 C26 -178.86(13) . . . . ?
C23 C22 C27 C28 178.16(13) . . . . ?
C21 C22 C27 C28 -1.3(2) . . . . ?
C26 C27 C28 C29 176.31(14) . . . . ?
C22 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 1.9(2) . . . . ?
Mn O2 C30 C21 42.77(18) . . . . ?
Mn O2 C30 C29 -139.68(11) . . . . ?
C22 C21 C30 O2 174.91(12) . . . . ?
C20 C21 C30 O2 -0.2(2) . . . . ?
C22 C21 C30 C29 -2.6(2) . . . . ?
C20 C21 C30 C29 -177.63(13) . . . . ?
C28 C29 C30 O2 -177.60(13) . . . . ?
C28 C29 C30 C21 0.0(2) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/ethanol'
####################################################################### 
# 
# 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_mor1125_4
_database_code_depnum_ccdc_archive 'CCDC 1921980'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 Mn N4 O2, N O3'
_chemical_formula_sum            'C30 H32 Mn N5 O5'
_chemical_formula_weight         597.54

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           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                   7.89419(4)
_cell_length_b                   24.6143(1)
_cell_length_c                   14.02753(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.2530(4)
_cell_angle_gamma                90
_cell_volume                     2723.58(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31817
_cell_measurement_theta_min      3.6130
_cell_measurement_theta_max      76.7370

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    4.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            56051
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.591
_diffrn_reflns_theta_max         76.922
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5715
_reflns_number_gt                5501
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0439P)²+0.6503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5715
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Mn Mn 0.31900(2) 0.37566(2) 0.29450(2) 0.01311(6) Uani 1 1 d . . . . .
O1 O 0.45643(10) 0.32413(3) 0.23574(6) 0.01678(16) Uani 1 1 d . . . . .
C1 C 0.10086(13) 0.46569(4) 0.32491(8) 0.0152(2) Uani 1 1 d . . . . .
C2 C 0.07224(14) 0.51104(5) 0.38551(8) 0.0181(2) Uani 1 1 d . . . . .
H2A H 0.1180 0.5108 0.4492 0.022 Uiso 1 1 calc R U . . .
C3 C -0.01941(14) 0.55470(5) 0.35381(9) 0.0198(2) Uani 1 1 d . . . . .
H3A H -0.0395 0.5839 0.3962 0.024 Uiso 1 1 calc R U . . .
C4 C -0.08583(14) 0.55738(5) 0.25797(9) 0.0190(2) Uani 1 1 d . . . . .
C5 C -0.17294(16) 0.60428(5) 0.22410(10) 0.0246(3) Uani 1 1 d . . . . .
H5 H -0.1908 0.6337 0.2664 0.030 Uiso 1 1 calc R U . . .
C6 C -0.23168(16) 0.60771(5) 0.13113(10) 0.0271(3) Uani 1 1 d . . . . .
H6 H -0.2902 0.6393 0.1090 0.033 Uiso 1 1 calc R U . . .
C7 C -0.20478(16) 0.56420(5) 0.06859(9) 0.0244(2) Uani 1 1 d . . . . .
H7 H -0.2451 0.5666 0.0040 0.029 Uiso 1 1 calc R U . . .
C8 C -0.12047(15) 0.51795(5) 0.09992(9) 0.0202(2) Uani 1 1 d . . . . .
H8 H -0.1031 0.4891 0.0565 0.024 Uiso 1 1 calc R U . . .
C9 C -0.05958(13) 0.51295(5) 0.19585(8) 0.0172(2) Uani 1 1 d . . . . .
C10 C 0.03247(14) 0.46574(5) 0.23072(8) 0.0160(2) Uani 1 1 d . . . . .
C11 C 0.03595(14) 0.41629(5) 0.17561(8) 0.0169(2) Uani 1 1 d . . . . .
H11 H -0.0436 0.4130 0.1233 0.020 Uiso 1 1 calc R U . . .
N1 N 0.13851(13) 0.37604(4) 0.19163(7) 0.0165(2) Uani 1 1 d . . . . .
C12 C 0.09393(15) 0.32415(5) 0.14420(8) 0.0196(2) Uani 1 1 d . . . . .
H12A H 0.1969 0.3075 0.1186 0.023 Uiso 1 1 calc R U . . .
H12B H 0.0123 0.3309 0.0901 0.023 Uiso 1 1 calc R U . . .
C13 C 0.01559(15) 0.28519(5) 0.21509(9) 0.0218(2) Uani 1 1 d . . . . .
H13A H -0.0816 0.3035 0.2441 0.026 Uiso 1 1 calc R U . . .
H13B H -0.0287 0.2530 0.1799 0.026 Uiso 1 1 calc R U . . .
C14 C 0.13885(15) 0.26621(5) 0.29451(9) 0.0203(2) Uani 1 1 d . . . . .
H14A H 0.0822 0.2387 0.3338 0.024 Uiso 1 1 calc R U . . .
H14B H 0.2374 0.2486 0.2658 0.024 Uiso 1 1 calc R U . . .
N2 N 0.19984(12) 0.31136(4) 0.35694(7) 0.01644(19) Uani 1 1 d . . . . .
H2 H 0.0988 0.3263 0.3889 0.020 Uiso 1 1 calc R U . . .
C15 C 0.31921(14) 0.29133(5) 0.43337(8) 0.0188(2) Uani 1 1 d . . . . .
H15A H 0.4105 0.2696 0.4054 0.023 Uiso 1 1 calc R U . . .
H15B H 0.2587 0.2680 0.4784 0.023 Uiso 1 1 calc R U . . .
C16 C 0.39347(15) 0.34035(5) 0.48492(8) 0.0186(2) Uani 1 1 d . . . . .
H16A H 0.3025 0.3615 0.5143 0.022 Uiso 1 1 calc R U . . .
H16B H 0.4756 0.3287 0.5360 0.022 Uiso 1 1 calc R U . . .
N3 N 0.47978(13) 0.37408(4) 0.41350(7) 0.0161(2) Uani 1 1 d . . . . .
H3 H 0.5843 0.3541 0.3958 0.019 Uiso 1 1 calc R U . . .
C17 C 0.53448(15) 0.42716(5) 0.45421(8) 0.0186(2) Uani 1 1 d . . . . .
H17A H 0.6121 0.4209 0.5103 0.022 Uiso 1 1 calc R U . . .
H17B H 0.4341 0.4470 0.4762 0.022 Uiso 1 1 calc R U . . .
C18 C 0.62402(14) 0.46179(5) 0.38162(8) 0.0190(2) Uani 1 1 d . . . . .
H18A H 0.7190 0.4406 0.3565 0.023 Uiso 1 1 calc R U . . .
H18B H 0.6728 0.4941 0.4145 0.023 Uiso 1 1 calc R U . . .
C19 C 0.50908(14) 0.48073(4) 0.29778(8) 0.0172(2) Uani 1 1 d . . . . .
H19A H 0.4070 0.4986 0.3219 0.021 Uiso 1 1 calc R U . . .
H19B H 0.5700 0.5074 0.2590 0.021 Uiso 1 1 calc R U . . .
N4 N 0.45870(12) 0.43353(4) 0.23848(7) 0.01536(18) Uani 1 1 d . . . . .
C20 C 0.53634(14) 0.42797(4) 0.15925(8) 0.0165(2) Uani 1 1 d . . . . .
H20 H 0.5904 0.4592 0.1348 0.020 Uiso 1 1 calc R U . . .
C21 C 0.54742(14) 0.37848(4) 0.10528(8) 0.0163(2) Uani 1 1 d . . . . .
C22 C 0.61450(15) 0.37913(5) 0.01068(8) 0.0170(2) Uani 1 1 d . . . . .
C23 C 0.63364(15) 0.42736(5) -0.04297(8) 0.0198(2) Uani 1 1 d . . . . .
H23 H 0.6049 0.4613 -0.0158 0.024 Uiso 1 1 calc R U . . .
C24 C 0.69343(15) 0.42571(5) -0.13417(9) 0.0234(2) Uani 1 1 d . . . . .
H24 H 0.7077 0.4586 -0.1682 0.028 Uiso 1 1 calc R U . . .
C25 C 0.73343(17) 0.37604(6) -0.17733(9) 0.0258(3) Uani 1 1 d . . . . .
H25 H 0.7710 0.3752 -0.2408 0.031 Uiso 1 1 calc R U . . .
C26 C 0.71765(15) 0.32883(5) -0.12680(9) 0.0235(2) Uani 1 1 d . . . . .
H26 H 0.7460 0.2952 -0.1554 0.028 Uiso 1 1 calc R U . . .
C27 C 0.65965(14) 0.32933(5) -0.03241(8) 0.0188(2) Uani 1 1 d . . . . .
C28 C 0.64549(14) 0.28024(5) 0.02036(8) 0.0194(2) Uani 1 1 d . . . . .
H28 H 0.6827 0.2472 -0.0067 0.023 Uiso 1 1 calc R U . . .
C29 C 0.57981(14) 0.27949(5) 0.10880(8) 0.0186(2) Uani 1 1 d . . . . .
H29 H 0.5715 0.2461 0.1422 0.022 Uiso 1 1 calc R U . . .
C30 C 0.52335(14) 0.32852(5) 0.15171(8) 0.0158(2) Uani 1 1 d . . . . .
O2 O 0.18857(10) 0.42496(3) 0.36251(5) 0.01617(16) Uani 1 1 d . . . . .
N5 N 0.88154(13) 0.33149(4) 0.52440(7) 0.0202(2) Uani 1 1 d . . . . .
O3 O 0.84471(12) 0.33418(4) 0.43565(6) 0.02673(19) Uani 1 1 d . . . . .
O4 O 1.02888(11) 0.31897(4) 0.55165(7) 0.02711(19) Uani 1 1 d . . . . .
O5 O 0.77166(11) 0.34105(4) 0.58336(7) 0.02669(19) 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
Mn O2 1.8762(8) . ?
Mn O1 1.8803(8) . ?
Mn N4 1.9825(10) . ?
Mn N1 1.9876(11) . ?
Mn N2 2.0548(10) . ?
Mn N3 2.0573(10) . ?
O1 C30 1.3150(14) . ?
C1 O2 1.3166(14) . ?
C1 C10 1.4075(15) . ?
C1 C2 1.4266(15) . ?
C2 C3 1.3605(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.4251(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.4162(17) . ?
C4 C9 1.4186(16) . ?
C5 C6 1.3695(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4059(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.3816(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.4164(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.4455(16) . ?
C10 C11 1.4428(15) . ?
C11 N1 1.2935(15) . ?
C11 H11 0.9500 . ?
N1 C12 1.4765(14) . ?
C12 C13 1.5294(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5234(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.4834(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N2 C15 1.4836(14) . ?
N2 H2 1.0000 . ?
C15 C16 1.5130(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N3 1.4869(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N3 C17 1.4832(14) . ?
N3 H3 1.0000 . ?
C17 C18 1.5231(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5296(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N4 1.4746(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N4 C20 1.2973(15) . ?
C20 C21 1.4387(15) . ?
C20 H20 0.9500 . ?
C21 C30 1.4080(15) . ?
C21 C22 1.4480(16) . ?
C22 C23 1.4169(16) . ?
C22 C27 1.4184(16) . ?
C23 C24 1.3815(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.4057(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3695(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.4180(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.4237(17) . ?
C28 C29 1.3634(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.4279(15) . ?
C29 H29 0.9500 . ?
N5 O5 1.2443(13) . ?
N5 O4 1.2485(14) . ?
N5 O3 1.2689(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
O2 Mn O1 175.44(3) . . ?
O2 Mn N4 93.54(4) . . ?
O1 Mn N4 88.36(4) . . ?
O2 Mn N1 88.51(4) . . ?
O1 Mn N1 95.42(4) . . ?
N4 Mn N1 95.91(4) . . ?
O2 Mn N2 90.68(4) . . ?
O1 Mn N2 87.07(4) . . ?
N4 Mn N2 173.45(4) . . ?
N1 Mn N2 89.20(4) . . ?
O2 Mn N3 86.16(4) . . ?
O1 Mn N3 89.70(4) . . ?
N4 Mn N3 90.01(4) . . ?
N1 Mn N3 172.28(4) . . ?
N2 Mn N3 85.28(4) . . ?
C30 O1 Mn 126.62(7) . . ?
O2 C1 C10 123.58(10) . . ?
O2 C1 C2 116.76(10) . . ?
C10 C1 C2 119.65(10) . . ?
C3 C2 C1 121.21(11) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 121.06(11) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C9 120.20(11) . . ?
C5 C4 C3 120.66(11) . . ?
C9 C4 C3 119.12(10) . . ?
C6 C5 C4 120.77(12) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.56(12) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 120.79(12) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.00(11) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.66(11) . . ?
C8 C9 C10 122.60(11) . . ?
C4 C9 C10 119.69(10) . . ?
C1 C10 C11 119.17(10) . . ?
C1 C10 C9 119.19(10) . . ?
C11 C10 C9 121.11(10) . . ?
N1 C11 C10 125.31(10) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
C11 N1 C12 116.60(10) . . ?
C11 N1 Mn 123.76(8) . . ?
C12 N1 Mn 118.32(7) . . ?
N1 C12 C13 110.16(9) . . ?
N1 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 113.87(10) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C13 112.66(9) . . ?
N2 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 N2 C15 111.10(9) . . ?
C14 N2 Mn 117.95(7) . . ?
C15 N2 Mn 106.00(7) . . ?
C14 N2 H2 107.1 . . ?
C15 N2 H2 107.1 . . ?
Mn N2 H2 107.1 . . ?
N2 C15 C16 107.67(9) . . ?
N2 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
N2 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N3 C16 C15 107.61(9) . . ?
N3 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
N3 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C17 N3 C16 111.51(9) . . ?
C17 N3 Mn 117.18(7) . . ?
C16 N3 Mn 105.83(7) . . ?
C17 N3 H3 107.3 . . ?
C16 N3 H3 107.3 . . ?
Mn N3 H3 107.3 . . ?
N3 C17 C18 111.80(9) . . ?
N3 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 114.06(9) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N4 C19 C18 109.41(9) . . ?
N4 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N4 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C20 N4 C19 116.12(9) . . ?
C20 N4 Mn 123.56(8) . . ?
C19 N4 Mn 118.97(7) . . ?
N4 C20 C21 125.49(10) . . ?
N4 C20 H20 117.3 . . ?
C21 C20 H20 117.3 . . ?
C30 C21 C20 118.95(10) . . ?
C30 C21 C22 119.63(10) . . ?
C20 C21 C22 120.32(10) . . ?
C23 C22 C27 117.64(11) . . ?
C23 C22 C21 123.13(10) . . ?
C27 C22 C21 119.21(10) . . ?
C24 C23 C22 120.98(11) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.00(12) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 119.25(12) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.01(12) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 120.08(11) . . ?
C26 C27 C28 120.86(11) . . ?
C22 C27 C28 119.07(10) . . ?
C29 C28 C27 121.67(11) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 120.55(11) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
O1 C30 C21 123.56(10) . . ?
O1 C30 C29 116.83(10) . . ?
C21 C30 C29 119.55(10) . . ?
C1 O2 Mn 125.39(7) . . ?
O5 N5 O4 120.57(11) . . ?
O5 N5 O3 120.22(10) . . ?
O4 N5 O3 119.21(10) . . ?

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
N4 Mn O1 C30 -36.29(9) . . . . ?
N1 Mn O1 C30 59.49(9) . . . . ?
N2 Mn O1 C30 148.40(9) . . . . ?
N3 Mn O1 C30 -126.31(9) . . . . ?
O2 C1 C2 C3 -178.86(10) . . . . ?
C10 C1 C2 C3 -0.39(16) . . . . ?
C1 C2 C3 C4 -1.90(17) . . . . ?
C2 C3 C4 C5 -176.45(11) . . . . ?
C2 C3 C4 C9 1.83(17) . . . . ?
C9 C4 C5 C6 -0.56(18) . . . . ?
C3 C4 C5 C6 177.69(12) . . . . ?
C4 C5 C6 C7 -0.15(19) . . . . ?
C5 C6 C7 C8 0.28(19) . . . . ?
C6 C7 C8 C9 0.31(18) . . . . ?
C7 C8 C9 C4 -1.00(17) . . . . ?
C7 C8 C9 C10 -178.57(11) . . . . ?
C5 C4 C9 C8 1.12(16) . . . . ?
C3 C4 C9 C8 -177.17(10) . . . . ?
C5 C4 C9 C10 178.77(10) . . . . ?
C3 C4 C9 C10 0.48(16) . . . . ?
O2 C1 C10 C11 9.25(16) . . . . ?
C2 C1 C10 C11 -169.11(10) . . . . ?
O2 C1 C10 C9 -178.98(10) . . . . ?
C2 C1 C10 C9 2.66(16) . . . . ?
C8 C9 C10 C1 174.84(10) . . . . ?
C4 C9 C10 C1 -2.69(16) . . . . ?
C8 C9 C10 C11 -13.56(16) . . . . ?
C4 C9 C10 C11 168.91(10) . . . . ?
C1 C10 C11 N1 -22.14(17) . . . . ?
C9 C10 C11 N1 166.26(11) . . . . ?
C10 C11 N1 C12 164.56(10) . . . . ?
C10 C11 N1 Mn -2.10(16) . . . . ?
C11 N1 C12 C13 -101.85(12) . . . . ?
Mn N1 C12 C13 65.56(11) . . . . ?
N1 C12 C13 C14 -66.82(13) . . . . ?
C12 C13 C14 N2 63.86(13) . . . . ?
C13 C14 N2 C15 179.92(9) . . . . ?
C13 C14 N2 Mn -57.45(12) . . . . ?
C14 N2 C15 C16 172.32(9) . . . . ?
Mn N2 C15 C16 43.03(10) . . . . ?
N2 C15 C16 N3 -58.87(11) . . . . ?
C15 C16 N3 C17 171.49(9) . . . . ?
C15 C16 N3 Mn 43.02(10) . . . . ?
C16 N3 C17 C18 179.64(9) . . . . ?
Mn N3 C17 C18 -58.22(11) . . . . ?
N3 C17 C18 C19 66.80(12) . . . . ?
C17 C18 C19 N4 -68.08(12) . . . . ?
C18 C19 N4 C20 -103.27(11) . . . . ?
C18 C19 N4 Mn 63.95(11) . . . . ?
C19 N4 C20 C21 160.19(11) . . . . ?
Mn N4 C20 C21 -6.38(16) . . . . ?
N4 C20 C21 C30 -21.67(17) . . . . ?
N4 C20 C21 C22 170.35(11) . . . . ?
C30 C21 C22 C23 176.39(11) . . . . ?
C20 C21 C22 C23 -15.72(17) . . . . ?
C30 C21 C22 C27 -1.89(17) . . . . ?
C20 C21 C22 C27 166.01(10) . . . . ?
C27 C22 C23 C24 0.31(17) . . . . ?
C21 C22 C23 C24 -177.99(11) . . . . ?
C22 C23 C24 C25 1.46(18) . . . . ?
C23 C24 C25 C26 -2.03(19) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C25 C26 C27 C22 0.94(18) . . . . ?
C25 C26 C27 C28 -179.18(12) . . . . ?
C23 C22 C27 C26 -1.49(17) . . . . ?
C21 C22 C27 C26 176.88(11) . . . . ?
C23 C22 C27 C28 178.62(10) . . . . ?
C21 C22 C27 C28 -3.00(16) . . . . ?
C26 C27 C28 C29 -175.74(11) . . . . ?
C22 C27 C28 C29 4.15(17) . . . . ?
C27 C28 C29 C30 -0.27(17) . . . . ?
Mn O1 C30 C21 20.74(15) . . . . ?
Mn O1 C30 C29 -161.91(8) . . . . ?
C20 C21 C30 O1 14.96(17) . . . . ?
C22 C21 C30 O1 -176.97(10) . . . . ?
C20 C21 C30 C29 -162.31(10) . . . . ?
C22 C21 C30 C29 5.75(16) . . . . ?
C28 C29 C30 O1 177.80(10) . . . . ?
C28 C29 C30 C21 -4.75(17) . . . . ?
C10 C1 O2 Mn 28.11(14) . . . . ?
C2 C1 O2 Mn -153.49(8) . . . . ?
N4 Mn O2 C1 56.46(8) . . . . ?
N1 Mn O2 C1 -39.37(9) . . . . ?
N2 Mn O2 C1 -128.55(8) . . . . ?
N3 Mn O2 C1 146.23(9) . . . . ?

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
N2 H2 O3 1.00 2.14 3.1044(13) 160.5 1_455
N3 H3 O3 1.00 2.17 3.0480(14) 146.3 .

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.045

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_mor1115_3x_half_EtOH
_database_code_depnum_ccdc_archive 'CCDC 1921979'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C30 H32 Mn N4 O2), 2 (B F4), C2 H6 O'
_chemical_formula_sum            'C62 H70 B2 F8 Mn2 N8 O5'
_chemical_formula_weight         1290.76

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'
B B 0.0090 0.0039 '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'

_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                   8.1860(1)
_cell_length_b                   11.7372(2)
_cell_length_c                   15.7620(2)
_cell_angle_alpha                90.9985(9)
_cell_angle_beta                 96.455(1)
_cell_angle_gamma                106.150(1)
_cell_volume                     1443.56(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13616
_cell_measurement_theta_min      3.9180
_cell_measurement_theta_max      76.4390

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    4.280
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            29061
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.926
_diffrn_reflns_theta_max         76.971
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5999
_reflns_number_gt                5711
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0476P)²+0.3178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5999
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
Mn Mn 0.77915(3) 0.23277(2) 0.23346(2) 0.01538(7) Uani 1 1 d . . . . .
O1 O 0.70619(13) 0.27434(8) 0.12486(6) 0.01829(19) Uani 1 1 d . . . . .
C1 C 0.58707(17) 0.33125(11) 0.10993(8) 0.0170(2) Uani 1 1 d . . . . .
C2 C 0.46763(18) 0.29288(11) 0.03497(8) 0.0189(3) Uani 1 1 d . . . . .
H2A H 0.4737 0.2274 0.0005 0.023 Uiso 1 1 calc R U . . .
C3 C 0.34504(18) 0.34829(12) 0.01190(8) 0.0189(3) Uani 1 1 d . . . . .
H3A H 0.2655 0.3200 -0.0377 0.023 Uiso 1 1 calc R U . . .
C4 C 0.33467(17) 0.44832(12) 0.06139(8) 0.0178(3) Uani 1 1 d . . . . .
C5 C 0.21273(18) 0.50927(12) 0.03459(9) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.1346 0.4813 -0.0156 0.025 Uiso 1 1 calc R U . . .
C6 C 0.20560(18) 0.60839(13) 0.08007(9) 0.0218(3) Uani 1 1 d . . . . .
H6 H 0.1241 0.6493 0.0613 0.026 Uiso 1 1 calc R U . . .
C7 C 0.32018(18) 0.64838(12) 0.15464(9) 0.0206(3) Uani 1 1 d . . . . .
H7 H 0.3147 0.7164 0.1865 0.025 Uiso 1 1 calc R U . . .
C8 C 0.44011(18) 0.59113(12) 0.18245(9) 0.0189(3) Uani 1 1 d . . . . .
H8 H 0.5158 0.6200 0.2333 0.023 Uiso 1 1 calc R U . . .
C9 C 0.45274(17) 0.48934(11) 0.13640(8) 0.0169(2) Uani 1 1 d . . . . .
C10 C 0.57840(17) 0.42737(11) 0.16161(8) 0.0169(2) Uani 1 1 d . . . . .
C11 C 0.70417(17) 0.47025(11) 0.23600(8) 0.0174(3) Uani 1 1 d . . . . .
H11 H 0.7228 0.5499 0.2567 0.021 Uiso 1 1 calc R U . . .
N1 N 0.79227(15) 0.40795(10) 0.27587(7) 0.0177(2) Uani 1 1 d . . . . .
C12 C 0.92615(18) 0.46864(12) 0.34544(9) 0.0199(3) Uani 1 1 d . . . . .
H12A H 0.9169 0.4195 0.3960 0.024 Uiso 1 1 calc R U . . .
H12B H 0.9079 0.5456 0.3619 0.024 Uiso 1 1 calc R U . . .
C13 C 1.10550(19) 0.49043(12) 0.31836(9) 0.0225(3) Uani 1 1 d . . . . .
H13A H 1.1116 0.5376 0.2667 0.027 Uiso 1 1 calc R U . . .
H13B H 1.1894 0.5392 0.3644 0.027 Uiso 1 1 calc R U . . .
C14 C 1.15984(18) 0.37958(12) 0.29910(9) 0.0216(3) Uani 1 1 d . . . . .
H14A H 1.2826 0.4032 0.2907 0.026 Uiso 1 1 calc R U . . .
H14B H 1.1462 0.3287 0.3487 0.026 Uiso 1 1 calc R U . . .
N2 N 1.05799(15) 0.31059(10) 0.22195(8) 0.0198(2) Uani 1 1 d . . . . .
H2 H 1.0668 0.3656 0.1739 0.024 Uiso 1 1 calc R U . . .
C15 C 1.12652(18) 0.21216(12) 0.19711(9) 0.0219(3) Uani 1 1 d . . . . .
H15A H 1.1453 0.1663 0.2476 0.026 Uiso 1 1 calc R U . . .
H15B H 1.2378 0.2447 0.1750 0.026 Uiso 1 1 calc R U . . .
C16 C 0.99991(19) 0.13174(12) 0.12884(9) 0.0222(3) Uani 1 1 d . . . . .
H16A H 0.9808 0.1774 0.0783 0.027 Uiso 1 1 calc R U . . .
H16B H 1.0455 0.0666 0.1107 0.027 Uiso 1 1 calc R U . . .
N3 N 0.83671(15) 0.08226(10) 0.16468(7) 0.0186(2) Uani 1 1 d . . . . .
H3 H 0.8566 0.0252 0.2083 0.022 Uiso 1 1 calc R U . . .
C17 C 0.69911(19) 0.01543(12) 0.09888(9) 0.0212(3) Uani 1 1 d . . . . .
H17A H 0.7377 -0.0467 0.0705 0.025 Uiso 1 1 calc R U . . .
H17B H 0.6759 0.0700 0.0549 0.025 Uiso 1 1 calc R U . . .
C18 C 0.53430(19) -0.04257(12) 0.13687(9) 0.0204(3) Uani 1 1 d . . . . .
H18A H 0.5621 -0.0898 0.1850 0.025 Uiso 1 1 calc R U . . .
H18B H 0.4551 -0.0986 0.0928 0.025 Uiso 1 1 calc R U . . .
C19 C 0.44016(18) 0.04235(12) 0.16936(8) 0.0189(3) Uani 1 1 d . . . . .
H19A H 0.4196 0.0947 0.1232 0.023 Uiso 1 1 calc R U . . .
H19B H 0.3275 -0.0042 0.1845 0.023 Uiso 1 1 calc R U . . .
N4 N 0.53943(15) 0.11566(10) 0.24461(7) 0.0170(2) Uani 1 1 d . . . . .
C20 C 0.48211(18) 0.09505(11) 0.31749(8) 0.0177(3) Uani 1 1 d . . . . .
H20 H 0.3704 0.0426 0.3177 0.021 Uiso 1 1 calc R U . . .
C21 C 0.57621(18) 0.14632(11) 0.39879(8) 0.0180(3) Uani 1 1 d . . . . .
C22 C 0.48736(19) 0.14399(12) 0.47338(8) 0.0196(3) Uani 1 1 d . . . . .
C23 C 0.3064(2) 0.10801(13) 0.46966(9) 0.0238(3) Uani 1 1 d . . . . .
H23 H 0.2380 0.0833 0.4162 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2283(2) 0.10849(14) 0.54295(10) 0.0280(3) Uani 1 1 d . . . . .
H24 H 0.1068 0.0830 0.5392 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3253(2) 0.14602(14) 0.62276(10) 0.0303(3) Uani 1 1 d . . . . .
H25 H 0.2701 0.1469 0.6726 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5003(2) 0.18133(14) 0.62800(9) 0.0282(3) Uani 1 1 d . . . . .
H26 H 0.5662 0.2065 0.6820 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5853(2) 0.18106(12) 0.55440(9) 0.0228(3) Uani 1 1 d . . . . .
C28 C 0.7669(2) 0.21730(12) 0.56059(9) 0.0238(3) Uani 1 1 d . . . . .
H28 H 0.8321 0.2400 0.6150 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8494(2) 0.22019(12) 0.49004(9) 0.0226(3) Uani 1 1 d . . . . .
H29 H 0.9711 0.2456 0.4959 0.027 Uiso 1 1 calc R U . . .
C30 C 0.75552(18) 0.18556(11) 0.40748(8) 0.0186(3) Uani 1 1 d . . . . .
O2 O 0.84730(13) 0.18977(9) 0.34261(6) 0.01932(19) Uani 1 1 d . . . . .
B B 0.0192(2) 0.17901(14) 0.79693(10) 0.0212(3) Uani 1 1 d . . . . .
F1 F -0.04952(13) 0.07588(8) 0.74293(6) 0.0300(2) Uani 1 1 d . . . . .
F2 F 0.19473(12) 0.19748(9) 0.81423(6) 0.0321(2) Uani 1 1 d . . . . .
F3 F -0.05379(13) 0.16315(9) 0.87297(6) 0.0345(2) Uani 1 1 d . . . . .
F4 F -0.01479(14) 0.27551(8) 0.75671(7) 0.0361(2) Uani 1 1 d . . . . .
C31A C 0.4342(3) 0.4954(2) 0.53055(15) 0.0541(5) Uani 0.341(5) 1 d . . P A -1
H31A H 0.4900 0.4912 0.5890 0.065 Uiso 0.341(5) 1 calc R U P A -1
H31B H 0.3987 0.5695 0.5292 0.065 Uiso 0.341(5) 1 calc R U P A -1
C32A C 0.5658(3) 0.5046(2) 0.46945(15) 0.0541(5) Uani 0.341(5) 1 d . . P A -1
H32A H 0.6714 0.5654 0.4918 0.081 Uiso 0.341(5) 1 calc R U P A -1
H32B H 0.5215 0.5265 0.4136 0.081 Uiso 0.341(5) 1 calc R U P A -1
H32C H 0.5899 0.4278 0.4633 0.081 Uiso 0.341(5) 1 calc R U P A -1
O7A O 0.2913(5) 0.4022(4) 0.5159(2) 0.0387(12) Uiso 0.341(5) 1 d . . P A -1
H1O7 H 0.3164 0.3391 0.5277 0.058 Uiso 0.341(5) 1 calc R U P A -1
C31B C 0.5658(3) 0.5046(2) 0.46945(15) 0.0541(5) Uani 0.159(5) 1 d . . P A -2
H31C H 0.6790 0.5410 0.5027 0.065 Uiso 0.159(5) 1 calc R U P A -2
H31D H 0.5630 0.4222 0.4529 0.065 Uiso 0.159(5) 1 calc R U P A -2
C32B C 0.4342(3) 0.4954(2) 0.53055(15) 0.0541(5) Uani 0.159(5) 1 d . . P A -2
H32D H 0.3309 0.5098 0.5005 0.081 Uiso 0.159(5) 1 calc R U P A -2
H32E H 0.4811 0.5547 0.5780 0.081 Uiso 0.159(5) 1 calc R U P A -2
H32F H 0.4052 0.4158 0.5528 0.081 Uiso 0.159(5) 1 calc R U P A -2
O7B O 0.5633(12) 0.5592(8) 0.4010(6) 0.041(2) Uiso 0.159(5) 1 d . . P A -2
H2O7 H 0.6317 0.6276 0.4090 0.061 Uiso 0.159(5) 1 calc R U P A -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
Mn O1 1.8671(10) . ?
Mn O2 1.8701(10) . ?
Mn N4 2.0872(12) . ?
Mn N1 2.1211(11) . ?
Mn N2 2.2398(12) . ?
Mn N3 2.2426(11) . ?
O1 C1 1.3299(17) . ?
C1 C10 1.4025(18) . ?
C1 C2 1.4254(19) . ?
C2 C3 1.361(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.4256(19) . ?
C3 H3A 0.9500 . ?
C4 C5 1.414(2) . ?
C4 C9 1.4242(19) . ?
C5 C6 1.374(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.4214(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4421(19) . ?
C10 C11 1.4518(19) . ?
C11 N1 1.2874(18) . ?
C11 H11 0.9500 . ?
N1 C12 1.4762(17) . ?
C12 C13 1.529(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5236(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.4805(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N2 C15 1.4822(17) . ?
N2 H2 1.0000 . ?
C15 C16 1.514(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N3 1.4801(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N3 C17 1.4756(18) . ?
N3 H3 1.0000 . ?
C17 C18 1.5254(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5323(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N4 1.4719(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N4 C20 1.2907(18) . ?
C20 C21 1.4460(18) . ?
C20 H20 0.9500 . ?
C21 C30 1.401(2) . ?
C21 C22 1.4471(18) . ?
C22 C23 1.417(2) . ?
C22 C27 1.421(2) . ?
C23 C24 1.382(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.419(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(2) . ?
C28 C29 1.361(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.4256(19) . ?
C29 H29 0.9500 . ?
C30 O2 1.3290(17) . ?
B F2 1.3863(19) . ?
B F4 1.3869(18) . ?
B F3 1.3911(18) . ?
B F1 1.4086(18) . ?
C31A O7A 1.356(5) . ?
C31A C32A 1.507(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
O7A H1O7 0.8400 . ?
O7B H2O7 0.8400 . ?

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 Mn O2 178.77(4) . . ?
O1 Mn N4 92.50(4) . . ?
O2 Mn N4 86.32(4) . . ?
O1 Mn N1 86.48(4) . . ?
O2 Mn N1 93.62(4) . . ?
N4 Mn N1 111.20(4) . . ?
O1 Mn N2 94.24(4) . . ?
O2 Mn N2 86.99(4) . . ?
N4 Mn N2 163.73(4) . . ?
N1 Mn N2 84.01(4) . . ?
O1 Mn N3 85.49(4) . . ?
O2 Mn N3 94.79(4) . . ?
N4 Mn N3 86.82(4) . . ?
N1 Mn N3 160.57(4) . . ?
N2 Mn N3 78.98(4) . . ?
C1 O1 Mn 123.57(8) . . ?
O1 C1 C10 123.62(12) . . ?
O1 C1 C2 116.53(11) . . ?
C10 C1 C2 119.81(12) . . ?
C3 C2 C1 121.25(12) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 120.73(13) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C9 120.14(12) . . ?
C5 C4 C3 120.41(13) . . ?
C9 C4 C3 119.41(12) . . ?
C6 C5 C4 120.95(13) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.19(13) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 121.30(13) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 121.05(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 117.36(12) . . ?
C8 C9 C10 123.39(12) . . ?
C4 C9 C10 119.25(12) . . ?
C1 C10 C9 119.49(12) . . ?
C1 C10 C11 120.12(12) . . ?
C9 C10 C11 120.19(12) . . ?
N1 C11 C10 124.60(12) . . ?
N1 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
C11 N1 C12 117.53(11) . . ?
C11 N1 Mn 122.63(9) . . ?
C12 N1 Mn 119.13(9) . . ?
N1 C12 C13 111.47(11) . . ?
N1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 115.76(12) . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 C13 112.16(12) . . ?
N2 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 N2 C15 111.73(11) . . ?
C14 N2 Mn 114.67(8) . . ?
C15 N2 Mn 107.56(8) . . ?
C14 N2 H2 107.5 . . ?
C15 N2 H2 107.5 . . ?
Mn N2 H2 107.5 . . ?
N2 C15 C16 109.22(12) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 108.45(11) . . ?
N3 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
N3 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C17 N3 C16 111.88(11) . . ?
C17 N3 Mn 115.02(8) . . ?
C16 N3 Mn 107.22(8) . . ?
C17 N3 H3 107.5 . . ?
C16 N3 H3 107.5 . . ?
Mn N3 H3 107.5 . . ?
N3 C17 C18 111.90(11) . . ?
N3 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 115.90(11) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N4 C19 C18 111.48(11) . . ?
N4 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N4 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C20 N4 C19 117.78(11) . . ?
C20 N4 Mn 122.18(9) . . ?
C19 N4 Mn 119.59(8) . . ?
N4 C20 C21 124.49(12) . . ?
N4 C20 H20 117.8 . . ?
C21 C20 H20 117.8 . . ?
C30 C21 C20 119.72(12) . . ?
C30 C21 C22 119.79(12) . . ?
C20 C21 C22 120.07(12) . . ?
C23 C22 C27 117.98(13) . . ?
C23 C22 C21 123.21(13) . . ?
C27 C22 C21 118.80(13) . . ?
C24 C23 C22 120.73(14) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.16(16) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.21(14) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.32(15) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 120.88(14) . . ?
C26 C27 C22 119.59(15) . . ?
C28 C27 C22 119.53(13) . . ?
C29 C28 C27 121.27(13) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.81(14) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
O2 C30 C21 123.75(12) . . ?
O2 C30 C29 116.45(13) . . ?
C21 C30 C29 119.77(13) . . ?
C30 O2 Mn 123.14(9) . . ?
F2 B F4 109.93(13) . . ?
F2 B F3 109.41(13) . . ?
F4 B F3 110.04(13) . . ?
F2 B F1 108.56(12) . . ?
F4 B F1 109.57(13) . . ?
F3 B F1 109.30(12) . . ?
O7A C31A C32A 116.4(3) . . ?
O7A C31A H31A 108.2 . . ?
C32A C31A H31A 108.2 . . ?
O7A C31A H31B 108.2 . . ?
C32A C31A H31B 108.2 . . ?
H31A C31A H31B 107.3 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A O7A H1O7 109.5 . . ?

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
N4 Mn O1 C1 65.12(10) . . . . ?
N1 Mn O1 C1 -45.98(10) . . . . ?
N2 Mn O1 C1 -129.71(10) . . . . ?
N3 Mn O1 C1 151.72(10) . . . . ?
Mn O1 C1 C10 42.55(17) . . . . ?
Mn O1 C1 C2 -139.85(10) . . . . ?
O1 C1 C2 C3 -177.28(12) . . . . ?
C10 C1 C2 C3 0.43(19) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C2 C3 C4 C5 176.67(13) . . . . ?
C2 C3 C4 C9 -0.87(19) . . . . ?
C9 C4 C5 C6 -0.1(2) . . . . ?
C3 C4 C5 C6 -177.61(13) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C8 0.7(2) . . . . ?
C6 C7 C8 C9 0.2(2) . . . . ?
C7 C8 C9 C4 -0.97(19) . . . . ?
C7 C8 C9 C10 178.63(12) . . . . ?
C5 C4 C9 C8 0.92(18) . . . . ?
C3 C4 C9 C8 178.46(12) . . . . ?
C5 C4 C9 C10 -178.70(12) . . . . ?
C3 C4 C9 C10 -1.15(18) . . . . ?
O1 C1 C10 C9 175.08(11) . . . . ?
C2 C1 C10 C9 -2.45(18) . . . . ?
O1 C1 C10 C11 0.22(19) . . . . ?
C2 C1 C10 C11 -177.31(12) . . . . ?
C8 C9 C10 C1 -176.79(12) . . . . ?
C4 C9 C10 C1 2.80(18) . . . . ?
C8 C9 C10 C11 -1.93(19) . . . . ?
C4 C9 C10 C11 177.66(11) . . . . ?
C1 C10 C11 N1 -23.12(19) . . . . ?
C9 C10 C11 N1 162.06(13) . . . . ?
C10 C11 N1 C12 174.45(12) . . . . ?
C10 C11 N1 Mn 4.22(18) . . . . ?
C11 N1 C12 C13 -105.72(14) . . . . ?
Mn N1 C12 C13 64.87(13) . . . . ?
N1 C12 C13 C14 -64.54(16) . . . . ?
C12 C13 C14 N2 67.15(16) . . . . ?
C13 C14 N2 C15 172.42(11) . . . . ?
C13 C14 N2 Mn -64.86(13) . . . . ?
C14 N2 C15 C16 169.56(11) . . . . ?
Mn N2 C15 C16 42.87(12) . . . . ?
N2 C15 C16 N3 -60.96(14) . . . . ?
C15 C16 N3 C17 172.45(11) . . . . ?
C15 C16 N3 Mn 45.46(12) . . . . ?
C16 N3 C17 C18 176.16(11) . . . . ?
Mn N3 C17 C18 -61.19(13) . . . . ?
N3 C17 C18 C19 69.23(15) . . . . ?
C17 C18 C19 N4 -67.35(15) . . . . ?
C18 C19 N4 C20 -110.05(14) . . . . ?
C18 C19 N4 Mn 62.44(13) . . . . ?
C19 N4 C20 C21 170.38(12) . . . . ?
Mn N4 C20 C21 -1.90(18) . . . . ?
N4 C20 C21 C30 -24.0(2) . . . . ?
N4 C20 C21 C22 163.48(13) . . . . ?
C30 C21 C22 C23 178.58(13) . . . . ?
C20 C21 C22 C23 -8.9(2) . . . . ?
C30 C21 C22 C27 -0.48(19) . . . . ?
C20 C21 C22 C27 172.04(12) . . . . ?
C27 C22 C23 C24 -0.4(2) . . . . ?
C21 C22 C23 C24 -179.45(13) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C25 C26 C27 C28 -179.69(14) . . . . ?
C25 C26 C27 C22 0.3(2) . . . . ?
C23 C22 C27 C26 -0.2(2) . . . . ?
C21 C22 C27 C26 178.91(13) . . . . ?
C23 C22 C27 C28 179.77(13) . . . . ?
C21 C22 C27 C28 -1.12(19) . . . . ?
C26 C27 C28 C29 -178.31(14) . . . . ?
C22 C27 C28 C29 1.7(2) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C20 C21 C30 O2 6.9(2) . . . . ?
C22 C21 C30 O2 179.49(12) . . . . ?
C20 C21 C30 C29 -171.02(12) . . . . ?
C22 C21 C30 C29 1.53(19) . . . . ?
C28 C29 C30 O2 -179.08(13) . . . . ?
C28 C29 C30 C21 -1.0(2) . . . . ?
C21 C30 O2 Mn 37.47(17) . . . . ?
C29 C30 O2 Mn -144.50(10) . . . . ?
N4 Mn O2 C30 -47.18(10) . . . . ?
N1 Mn O2 C30 63.86(10) . . . . ?
N2 Mn O2 C30 147.66(10) . . . . ?
N3 Mn O2 C30 -133.67(10) . . . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.050

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/ethanol'
####################################################################### 
# 
# 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_mor1083_2
_database_code_depnum_ccdc_archive 'CCDC 1921978'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 Mn N4 O2, Cl O4'
_chemical_formula_sum            'C30 H32 Cl Mn N4 O6'
_chemical_formula_weight         634.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

_cell_length_a                   7.49091(6)
_cell_length_b                   12.7773(1)
_cell_length_c                   14.7289(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1409.756(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9590
_cell_measurement_theta_min      4.5670
_cell_measurement_theta_max      76.7740

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    5.118
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            14804
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.581
_diffrn_reflns_theta_max         76.882
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2966
_reflns_number_gt                2876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_max     0.987
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0366P)²+0.2515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 1158 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.010(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2966
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Mn Mn 0.0000 0.5000 0.84689(3) 0.01185(11) Uani 1 2 d S T P . .
O1 O 0.16615(18) 0.38915(11) 0.84745(10) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.2295(3) 0.34910(17) 0.77107(14) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.2721(3) 0.23989(17) 0.77119(15) 0.0201(4) Uani 1 1 d . . . . .
H2A H 0.2550 0.2001 0.8250 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3365(3) 0.19231(17) 0.69555(16) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.3643 0.1198 0.6976 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3632(3) 0.24858(18) 0.61338(15) 0.0199(4) Uani 1 1 d . . . . .
C5 C 0.4207(3) 0.19784(19) 0.53299(16) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.4486 0.1253 0.5346 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4366(3) 0.2518(2) 0.45296(16) 0.0259(5) Uani 1 1 d . . . . .
H6 H 0.4756 0.2167 0.3997 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3955(3) 0.3588(2) 0.44972(16) 0.0249(5) Uani 1 1 d . . . . .
H7 H 0.4062 0.3960 0.3941 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3397(3) 0.41037(18) 0.52692(15) 0.0208(4) Uani 1 1 d . . . . .
H8 H 0.3115 0.4828 0.5237 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3238(3) 0.35756(17) 0.61073(14) 0.0177(4) Uani 1 1 d . . . . .
C10 C 0.2599(3) 0.40798(16) 0.69243(14) 0.0163(4) Uani 1 1 d . . . . .
C11 C 0.2489(3) 0.52080(15) 0.69727(13) 0.0157(4) Uani 1 1 d . . . . .
H11 H 0.3134 0.5602 0.6535 0.019 Uiso 1 1 calc R U . . .
N1 N 0.1572(2) 0.57188(13) 0.75713(11) 0.0142(3) Uani 1 1 d . . . . .
C12 C 0.1968(3) 0.68460(16) 0.76656(14) 0.0172(4) Uani 1 1 d . . . . .
H12A H 0.0842 0.7250 0.7634 0.021 Uiso 1 1 calc R U . . .
H12B H 0.2741 0.7074 0.7157 0.021 Uiso 1 1 calc R U . . .
C13 C 0.2903(3) 0.70724(16) 0.85662(14) 0.0202(4) Uani 1 1 d . . . . .
H13A H 0.3980 0.6626 0.8611 0.024 Uiso 1 1 calc R U . . .
H13B H 0.3300 0.7811 0.8569 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1740(3) 0.68820(16) 0.93933(14) 0.0184(4) Uani 1 1 d . . . . .
H14A H 0.2362 0.7142 0.9942 0.022 Uiso 1 1 calc R U . . .
H14B H 0.0611 0.7279 0.9329 0.022 Uiso 1 1 calc R U . . .
N2 N 0.1329(2) 0.57533(14) 0.95072(11) 0.0151(3) Uani 1 1 d . . . . .
H2 H 0.2495 0.5384 0.9589 0.018 Uiso 1 1 calc R U . . .
C15 C 0.0274(3) 0.55684(14) 1.03439(13) 0.0176(4) Uani 1 1 d . . . . .
H15A H -0.0795 0.6024 1.0351 0.021 Uiso 1 1 calc R U . . .
H15B H 0.1003 0.5726 1.0888 0.021 Uiso 1 1 calc R U . . .
Cl Cl 0.5000 0.5000 0.13267(5) 0.02185(15) Uani 1 2 d S T P . .
O2 O 0.5422(2) 0.41176(13) 0.07548(13) 0.0358(4) Uani 1 1 d . . . . .
O3 O 0.6516(3) 0.52475(15) 0.18825(14) 0.0398(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O1 1.8855(14) 2_565 ?
Mn O1 1.8855(14) . ?
Mn N1 1.9946(17) . ?
Mn N1 1.9946(17) 2_565 ?
Mn N2 2.0630(17) . ?
Mn N2 2.0630(17) 2_565 ?
O1 C1 1.324(2) . ?
C1 C10 1.400(3) . ?
C1 C2 1.431(3) . ?
C2 C3 1.358(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(3) . ?
C4 C9 1.424(3) . ?
C5 C6 1.371(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.447(3) . ?
C10 C11 1.446(3) . ?
C11 N1 1.294(3) . ?
C11 H11 0.9500 . ?
N1 C12 1.477(3) . ?
C12 C13 1.528(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.484(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N2 C15 1.483(2) . ?
N2 H2 1.0000 . ?
C15 C15 1.509(4) 2_565 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
Cl O3 1.4352(18) 2_665 ?
Cl O3 1.4352(18) . ?
Cl O2 1.4424(17) 2_665 ?
Cl O2 1.4424(17) . ?

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 Mn O1 179.49(9) 2_565 . ?
O1 Mn N1 92.68(7) 2_565 . ?
O1 Mn N1 87.65(7) . . ?
O1 Mn N1 87.65(7) 2_565 2_565 ?
O1 Mn N1 92.68(7) . 2_565 ?
N1 Mn N1 96.97(9) . 2_565 ?
O1 Mn N2 87.98(7) 2_565 . ?
O1 Mn N2 91.64(7) . . ?
N1 Mn N2 89.52(7) . . ?
N1 Mn N2 172.34(7) 2_565 . ?
O1 Mn N2 91.64(7) 2_565 2_565 ?
O1 Mn N2 87.98(7) . 2_565 ?
N1 Mn N2 172.34(7) . 2_565 ?
N1 Mn N2 89.52(7) 2_565 2_565 ?
N2 Mn N2 84.31(10) . 2_565 ?
C1 O1 Mn 121.55(13) . . ?
O1 C1 C10 123.61(19) . . ?
O1 C1 C2 117.10(19) . . ?
C10 C1 C2 119.27(19) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 C9 119.2(2) . . ?
C3 C4 C9 119.26(19) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 118.3(2) . . ?
C8 C9 C10 122.84(19) . . ?
C4 C9 C10 118.8(2) . . ?
C1 C10 C11 119.07(18) . . ?
C1 C10 C9 120.18(18) . . ?
C11 C10 C9 120.27(18) . . ?
N1 C11 C10 124.53(18) . . ?
N1 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
C11 N1 C12 116.70(17) . . ?
C11 N1 Mn 122.18(14) . . ?
C12 N1 Mn 120.35(13) . . ?
N1 C12 C13 111.00(17) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 113.81(17) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C13 111.44(16) . . ?
N2 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 N2 C14 111.05(15) . . ?
C15 N2 Mn 106.54(12) . . ?
C14 N2 Mn 118.01(13) . . ?
C15 N2 H2 106.9 . . ?
C14 N2 H2 106.9 . . ?
Mn N2 H2 106.9 . . ?
N2 C15 C15 107.34(13) . 2_565 ?
N2 C15 H15A 110.2 . . ?
C15 C15 H15A 110.2 2_565 . ?
N2 C15 H15B 110.2 . . ?
C15 C15 H15B 110.2 2_565 . ?
H15A C15 H15B 108.5 . . ?
O3 Cl O3 110.44(18) 2_665 . ?
O3 Cl O2 109.39(11) 2_665 2_665 ?
O3 Cl O2 109.52(10) . 2_665 ?
O3 Cl O2 109.52(10) 2_665 . ?
O3 Cl O2 109.39(11) . . ?
O2 Cl O2 108.54(16) 2_665 . ?

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
N1 Mn O1 C1 -47.47(15) . . . . ?
N1 Mn O1 C1 49.40(15) 2_565 . . . ?
N2 Mn O1 C1 -136.93(15) . . . . ?
N2 Mn O1 C1 138.83(15) 2_565 . . . ?
Mn O1 C1 C10 33.8(3) . . . . ?
Mn O1 C1 C2 -147.66(15) . . . . ?
O1 C1 C2 C3 179.5(2) . . . . ?
C10 C1 C2 C3 -1.9(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -176.4(2) . . . . ?
C2 C3 C4 C9 0.9(3) . . . . ?
C3 C4 C5 C6 176.4(2) . . . . ?
C9 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C4 -1.4(3) . . . . ?
C7 C8 C9 C10 -177.8(2) . . . . ?
C5 C4 C9 C8 1.5(3) . . . . ?
C3 C4 C9 C8 -175.77(19) . . . . ?
C5 C4 C9 C10 178.10(19) . . . . ?
C3 C4 C9 C10 0.8(3) . . . . ?
O1 C1 C10 C11 10.0(3) . . . . ?
C2 C1 C10 C11 -168.53(18) . . . . ?
O1 C1 C10 C9 -177.93(18) . . . . ?
C2 C1 C10 C9 3.5(3) . . . . ?
C8 C9 C10 C1 173.4(2) . . . . ?
C4 C9 C10 C1 -3.0(3) . . . . ?
C8 C9 C10 C11 -14.6(3) . . . . ?
C4 C9 C10 C11 168.96(19) . . . . ?
C1 C10 C11 N1 -24.7(3) . . . . ?
C9 C10 C11 N1 163.25(19) . . . . ?
C10 C11 N1 C12 164.97(19) . . . . ?
C10 C11 N1 Mn -5.0(3) . . . . ?
C11 N1 C12 C13 -109.8(2) . . . . ?
Mn N1 C12 C13 60.3(2) . . . . ?
N1 C12 C13 C14 -66.5(2) . . . . ?
C12 C13 C14 N2 67.3(2) . . . . ?
C13 C14 N2 C15 176.95(17) . . . . ?
C13 C14 N2 Mn -59.7(2) . . . . ?
C14 N2 C15 C15 173.1(2) . . . 2_565 ?
Mn N2 C15 C15 43.4(2) . . . 2_565 ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.043

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_mor1217_hklf5_1
_database_code_depnum_ccdc_archive 'CCDC 1921981'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H32 Mn N4 O2, C2 F6 O4 N S2'
_chemical_formula_sum            'C32 H32 F6 Mn N5 O6 S2'
_chemical_formula_weight         815.68

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'
S S 0.3331 0.5567 '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      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                   8.2729(3)
_cell_length_b                   15.2825(6)
_cell_length_c                   15.4726(6)
_cell_angle_alpha                113.759(4)
_cell_angle_beta                 95.344(3)
_cell_angle_gamma                99.235(3)
_cell_volume                     1740.04(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5858
_cell_measurement_theta_min      5.4940
_cell_measurement_theta_max      76.0470

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    4.956
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            12585
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         76.887
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7246
_reflns_number_gt                6695
_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. 
 The numbers _reflns_number_total and _reflns_number_gt have been taken from 
 a dataset where the twinning was ignored during the data reduction and are 
 thus approximations. HKLF 5 forces MERG 0 which places the number of measured 
 reflections instead of unique reflections into these data items. The original 
 numbers in this cif are: 
_reflns_number_total              12585 
_reflns_number_gt                 11089 
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refined as a 2-component twin. The twin law is approximately 
 -1 0 0  0.1382 0.0362 -0.9638  -0.1384 -1.0362 -0.0362 
 This corresponds to a 180° rotation around [-0.10 -0.73 0.68] in direct space 
 or [-0.00 -0.71 0.71] in reciprocal space. The BASF refined to 0.502(1).,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)+(0.1086P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12585
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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
Mn Mn 0.25947(5) 0.19021(3) 0.30898(3) 0.01962(12) Uani 1 1 d . . . . .
O1 O 0.0923(2) 0.10033(14) 0.20736(13) 0.0225(4) Uani 1 1 d . . . . .
C1 C -0.0182(3) 0.0267(2) 0.2059(2) 0.0232(5) Uani 1 1 d . . . . .
C2 C -0.1039(3) -0.0449(2) 0.1140(2) 0.0274(6) Uani 1 1 d . . . . .
H2 H -0.0775 -0.0391 0.0578 0.033 Uiso 1 1 calc R U . . .
C3 C -0.2237(4) -0.1217(2) 0.1062(2) 0.0290(6) Uani 1 1 d . . . . .
H3 H -0.2826 -0.1673 0.0445 0.035 Uiso 1 1 calc R U . . .
C4 C -0.2621(3) -0.1351(2) 0.1884(2) 0.0256(5) Uani 1 1 d . . . . .
C5 C -0.3818(4) -0.2166(2) 0.1788(2) 0.0322(6) Uani 1 1 d . . . . .
H5 H -0.4403 -0.2622 0.1171 0.039 Uiso 1 1 calc R U . . .
C6 C -0.4144(4) -0.2306(2) 0.2584(3) 0.0346(7) Uani 1 1 d . . . . .
H6 H -0.4974 -0.2848 0.2517 0.042 Uiso 1 1 calc R U . . .
C7 C -0.3259(4) -0.1653(2) 0.3490(3) 0.0340(7) Uani 1 1 d . . . . .
H7 H -0.3460 -0.1767 0.4035 0.041 Uiso 1 1 calc R U . . .
C8 C -0.2096(3) -0.0844(2) 0.3603(2) 0.0281(6) Uani 1 1 d . . . . .
H8 H -0.1506 -0.0403 0.4225 0.034 Uiso 1 1 calc R U . . .
C9 C -0.1769(3) -0.0661(2) 0.2801(2) 0.0245(5) Uani 1 1 d . . . . .
C10 C -0.0568(3) 0.0191(2) 0.2891(2) 0.0233(5) Uani 1 1 d . . . . .
C11 C -0.0031(3) 0.1010(2) 0.38009(19) 0.0231(5) Uani 1 1 d . . . . .
H11 H -0.0596 0.1004 0.4306 0.028 Uiso 1 1 calc R U . . .
N1 N 0.1165(3) 0.17659(17) 0.40015(16) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.1175(4) 0.2655(2) 0.4876(2) 0.0267(6) Uani 1 1 d . . . . .
H12A H 0.2332 0.2976 0.5214 0.032 Uiso 1 1 calc R U . . .
H12B H 0.0545 0.2474 0.5315 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0376(4) 0.3358(2) 0.4591(2) 0.0300(6) Uani 1 1 d . . . . .
H13A H -0.0745 0.3006 0.4210 0.036 Uiso 1 1 calc R U . . .
H13B H 0.0234 0.3904 0.5181 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1356(4) 0.3784(2) 0.4016(2) 0.0285(6) Uani 1 1 d . . . . .
H14A H 0.0794 0.4265 0.3907 0.034 Uiso 1 1 calc R U . . .
H14B H 0.2477 0.4138 0.4396 0.034 Uiso 1 1 calc R U . . .
N2 N 0.1532(3) 0.30285(17) 0.30723(17) 0.0241(5) Uani 1 1 d . . . . .
H1N2 H 0.0392 0.2728 0.2679 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2534(3) 0.3478(2) 0.2547(2) 0.0247(5) Uani 1 1 d . . . . .
H15A H 0.3573 0.3919 0.2976 0.030 Uiso 1 1 calc R U . . .
H15B H 0.1898 0.3869 0.2329 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2944(3) 0.2669(2) 0.1692(2) 0.0253(5) Uani 1 1 d . . . . .
H16A H 0.1911 0.2256 0.1238 0.030 Uiso 1 1 calc R U . . .
H16B H 0.3667 0.2953 0.1353 0.030 Uiso 1 1 calc R U . . .
N3 N 0.3817(3) 0.20661(17) 0.20473(16) 0.0218(4) Uani 1 1 d . . . . .
H1N3 H 0.4963 0.2463 0.2370 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3998(4) 0.1160(2) 0.1241(2) 0.0263(6) Uani 1 1 d . . . . .
H17A H 0.4648 0.1345 0.0811 0.032 Uiso 1 1 calc R U . . .
H17B H 0.2882 0.0785 0.0867 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4852(4) 0.0505(2) 0.1564(2) 0.0271(6) Uani 1 1 d . . . . .
H18A H 0.5968 0.0882 0.1938 0.033 Uiso 1 1 calc R U . . .
H18B H 0.5010 -0.0053 0.0989 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3901(3) 0.0101(2) 0.2174(2) 0.0244(5) Uani 1 1 d . . . . .
H19A H 0.2744 -0.0225 0.1839 0.029 Uiso 1 1 calc R U . . .
H19B H 0.4441 -0.0387 0.2285 0.029 Uiso 1 1 calc R U . . .
N4 N 0.3905(3) 0.09317(16) 0.31034(16) 0.0219(4) Uani 1 1 d . . . . .
C20 C 0.5031(3) 0.1062(2) 0.38141(19) 0.0231(5) Uani 1 1 d . . . . .
H20 H 0.5536 0.0528 0.3751 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5581(3) 0.1942(2) 0.46862(19) 0.0219(5) Uani 1 1 d . . . . .
C22 C 0.6669(3) 0.1955(2) 0.54817(19) 0.0222(5) Uani 1 1 d . . . . .
C23 C 0.6933(3) 0.1083(2) 0.5537(2) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.6385 0.0465 0.5039 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7980(4) 0.1128(2) 0.6308(2) 0.0316(6) Uani 1 1 d . . . . .
H24 H 0.8141 0.0538 0.6336 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8813(4) 0.2032(3) 0.7054(2) 0.0335(6) Uani 1 1 d . . . . .
H25 H 0.9557 0.2052 0.7571 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8541(4) 0.2880(2) 0.7028(2) 0.0307(6) Uani 1 1 d . . . . .
H26 H 0.9077 0.3491 0.7540 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7474(3) 0.2860(2) 0.6250(2) 0.0247(5) Uani 1 1 d . . . . .
C28 C 0.7142(3) 0.3744(2) 0.6236(2) 0.0285(6) Uani 1 1 d . . . . .
H28 H 0.7688 0.4355 0.6746 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6066(3) 0.3729(2) 0.5511(2) 0.0271(6) Uani 1 1 d . . . . .
H29 H 0.5849 0.4328 0.5531 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5257(3) 0.2832(2) 0.47223(19) 0.0225(5) Uani 1 1 d . . . . .
O2 O 0.4266(2) 0.28883(14) 0.40333(14) 0.0228(4) Uani 1 1 d . . . . .
F1 F 0.8112(3) 0.3579(2) -0.0476(2) 0.0651(7) Uani 1 1 d . . . . .
F2 F 0.9927(3) 0.2715(2) -0.05263(19) 0.0705(8) Uani 1 1 d . . . . .
F3 F 1.0151(3) 0.4092(2) 0.06904(18) 0.0658(8) Uani 1 1 d . . . . .
C31 C 0.9080(5) 0.3305(3) 0.0046(3) 0.0450(8) Uani 1 1 d . . . . .
S1 S 0.78460(9) 0.26530(5) 0.06123(5) 0.03060(17) Uani 1 1 d . . . . .
O3 O 0.9040(3) 0.24145(19) 0.11694(19) 0.0438(6) Uani 1 1 d . . . . .
O4 O 0.6711(3) 0.18711(18) -0.01806(17) 0.0402(5) Uani 1 1 d . . . . .
N5 N 0.6832(3) 0.3390(2) 0.1224(2) 0.0348(6) Uani 1 1 d . . . . .
S2 S 0.75302(9) 0.41948(5) 0.22820(5) 0.02843(17) Uani 1 1 d . . . . .
O5 O 0.9292(3) 0.45404(18) 0.25494(17) 0.0358(5) Uani 1 1 d . . . . .
O6 O 0.6649(3) 0.39749(19) 0.29541(18) 0.0416(5) Uani 1 1 d . . . . .
C32 C 0.6747(4) 0.5207(2) 0.2182(2) 0.0349(7) Uani 1 1 d . . . . .
F4 F 0.5105(3) 0.49923(17) 0.19400(17) 0.0476(5) Uani 1 1 d . . . . .
F5 F 0.7412(3) 0.54509(17) 0.15411(17) 0.0500(5) Uani 1 1 d . . . . .
F6 F 0.7176(3) 0.59789(16) 0.30279(17) 0.0542(6) 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
Mn O2 1.870(2) . ?
Mn O1 1.8753(19) . ?
Mn N1 1.975(2) . ?
Mn N4 1.978(2) . ?
Mn N3 2.058(2) . ?
Mn N2 2.063(2) . ?
O1 C1 1.322(3) . ?
C1 C10 1.399(4) . ?
C1 C2 1.426(4) . ?
C2 C3 1.366(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(4) . ?
C4 C9 1.411(4) . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.454(4) . ?
C10 C11 1.425(4) . ?
C11 N1 1.303(4) . ?
C11 H11 0.9500 . ?
N1 C12 1.480(3) . ?
C12 C13 1.531(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.491(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N2 C15 1.487(3) . ?
N2 H1N2 1.0000 . ?
C15 C16 1.515(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N3 1.490(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N3 C17 1.485(3) . ?
N3 H1N3 1.0000 . ?
C17 C18 1.522(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.531(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N4 1.485(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N4 C20 1.300(4) . ?
C20 C21 1.436(4) . ?
C20 H20 0.9500 . ?
C21 C30 1.408(4) . ?
C21 C22 1.447(4) . ?
C22 C27 1.415(4) . ?
C22 C23 1.418(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.411(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.429(4) . ?
C28 C29 1.356(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.423(4) . ?
C29 H29 0.9500 . ?
C30 O2 1.323(3) . ?
F1 C31 1.315(5) . ?
F2 C31 1.328(4) . ?
F3 C31 1.323(5) . ?
C31 S1 1.830(4) . ?
S1 O4 1.435(2) . ?
S1 O3 1.436(2) . ?
S1 N5 1.569(3) . ?
N5 S2 1.581(3) . ?
S2 O5 1.428(2) . ?
S2 O6 1.439(2) . ?
S2 C32 1.826(3) . ?
C32 F4 1.325(4) . ?
C32 F5 1.326(4) . ?
C32 F6 1.329(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn O1 173.68(8) . . ?
O2 Mn N1 94.85(9) . . ?
O1 Mn N1 89.17(9) . . ?
O2 Mn N4 88.91(9) . . ?
O1 Mn N4 95.45(9) . . ?
N1 Mn N4 97.12(9) . . ?
O2 Mn N3 89.66(9) . . ?
O1 Mn N3 85.87(9) . . ?
N1 Mn N3 172.58(9) . . ?
N4 Mn N3 88.84(9) . . ?
O2 Mn N2 85.58(9) . . ?
O1 Mn N2 89.62(9) . . ?
N1 Mn N2 88.98(9) . . ?
N4 Mn N2 172.11(9) . . ?
N3 Mn N2 85.49(9) . . ?
C1 O1 Mn 128.14(17) . . ?
O1 C1 C10 123.2(3) . . ?
O1 C1 C2 116.6(2) . . ?
C10 C1 C2 120.2(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C9 120.0(3) . . ?
C5 C4 C3 120.8(3) . . ?
C9 C4 C3 119.2(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 118.1(3) . . ?
C4 C9 C10 119.4(3) . . ?
C8 C9 C10 122.4(3) . . ?
C1 C10 C11 120.1(2) . . ?
C1 C10 C9 119.1(3) . . ?
C11 C10 C9 119.8(2) . . ?
N1 C11 C10 125.8(2) . . ?
N1 C11 H11 117.1 . . ?
C10 C11 H11 117.1 . . ?
C11 N1 C12 116.3(2) . . ?
C11 N1 Mn 124.22(19) . . ?
C12 N1 Mn 117.84(18) . . ?
N1 C12 C13 109.1(2) . . ?
N1 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N1 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C12 114.5(2) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N2 C14 C13 113.2(2) . . ?
N2 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 N2 C14 111.2(2) . . ?
C15 N2 Mn 106.07(16) . . ?
C14 N2 Mn 117.02(17) . . ?
C15 N2 H1N2 107.4 . . ?
C14 N2 H1N2 107.4 . . ?
Mn N2 H1N2 107.4 . . ?
N2 C15 C16 108.7(2) . . ?
N2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 108.2(2) . . ?
N3 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
N3 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C17 N3 C16 111.2(2) . . ?
C17 N3 Mn 117.30(17) . . ?
C16 N3 Mn 106.39(16) . . ?
C17 N3 H1N3 107.2 . . ?
C16 N3 H1N3 107.2 . . ?
Mn N3 H1N3 107.2 . . ?
N3 C17 C18 113.5(2) . . ?
N3 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N3 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 114.3(2) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N4 C19 C18 108.2(2) . . ?
N4 C19 H19A 110.1 . . ?
C18 C19 H19A 110.1 . . ?
N4 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C20 N4 C19 115.9(2) . . ?
C20 N4 Mn 124.78(18) . . ?
C19 N4 Mn 117.71(17) . . ?
N4 C20 C21 125.8(2) . . ?
N4 C20 H20 117.1 . . ?
C21 C20 H20 117.1 . . ?
C30 C21 C20 119.7(2) . . ?
C30 C21 C22 119.1(2) . . ?
C20 C21 C22 120.6(2) . . ?
C27 C22 C23 118.0(2) . . ?
C27 C22 C21 119.8(2) . . ?
C23 C22 C21 122.3(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 120.2(3) . . ?
C26 C27 C28 121.1(3) . . ?
C22 C27 C28 118.7(2) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
O2 C30 C21 123.2(2) . . ?
O2 C30 C29 117.0(2) . . ?
C21 C30 C29 119.8(3) . . ?
C30 O2 Mn 128.37(17) . . ?
F1 C31 F3 108.5(4) . . ?
F1 C31 F2 108.2(3) . . ?
F3 C31 F2 108.4(3) . . ?
F1 C31 S1 110.7(3) . . ?
F3 C31 S1 111.6(3) . . ?
F2 C31 S1 109.4(3) . . ?
O4 S1 O3 118.78(15) . . ?
O4 S1 N5 108.43(14) . . ?
O3 S1 N5 114.18(15) . . ?
O4 S1 C31 103.63(17) . . ?
O3 S1 C31 105.09(18) . . ?
N5 S1 C31 105.24(17) . . ?
S1 N5 S2 123.73(16) . . ?
O5 S2 O6 117.48(15) . . ?
O5 S2 N5 117.26(14) . . ?
O6 S2 N5 110.71(16) . . ?
O5 S2 C32 105.05(15) . . ?
O6 S2 C32 105.00(15) . . ?
N5 S2 C32 98.44(15) . . ?
F4 C32 F5 108.9(3) . . ?
F4 C32 F6 108.4(3) . . ?
F5 C32 F6 108.2(3) . . ?
F4 C32 S2 111.9(2) . . ?
F5 C32 S2 110.9(2) . . ?
F6 C32 S2 108.5(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
N1 Mn O1 C1 -30.4(2) . . . . ?
N4 Mn O1 C1 66.7(2) . . . . ?
N3 Mn O1 C1 155.1(2) . . . . ?
N2 Mn O1 C1 -119.3(2) . . . . ?
Mn O1 C1 C10 17.6(3) . . . . ?
Mn O1 C1 C2 -164.77(18) . . . . ?
O1 C1 C2 C3 -178.0(2) . . . . ?
C10 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 -2.5(4) . . . . ?
C2 C3 C4 C5 -177.7(3) . . . . ?
C2 C3 C4 C9 1.4(4) . . . . ?
C9 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 177.9(3) . . . . ?
C4 C5 C6 C7 -1.7(4) . . . . ?
C5 C6 C7 C8 2.4(5) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C5 C4 C9 C8 3.1(4) . . . . ?
C3 C4 C9 C8 -176.0(2) . . . . ?
C5 C4 C9 C10 -178.4(2) . . . . ?
C3 C4 C9 C10 2.5(4) . . . . ?
C7 C8 C9 C4 -2.4(4) . . . . ?
C7 C8 C9 C10 179.2(2) . . . . ?
O1 C1 C10 C11 13.0(4) . . . . ?
C2 C1 C10 C11 -164.5(2) . . . . ?
O1 C1 C10 C9 -178.3(2) . . . . ?
C2 C1 C10 C9 4.2(4) . . . . ?
C4 C9 C10 C1 -5.3(4) . . . . ?
C8 C9 C10 C1 173.2(2) . . . . ?
C4 C9 C10 C11 163.5(2) . . . . ?
C8 C9 C10 C11 -18.1(4) . . . . ?
C1 C10 C11 N1 -19.5(4) . . . . ?
C9 C10 C11 N1 171.8(3) . . . . ?
C10 C11 N1 C12 161.5(2) . . . . ?
C10 C11 N1 Mn -3.7(4) . . . . ?
C11 N1 C12 C13 -98.3(3) . . . . ?
Mn N1 C12 C13 67.8(3) . . . . ?
N1 C12 C13 C14 -66.7(3) . . . . ?
C12 C13 C14 N2 62.8(3) . . . . ?
C13 C14 N2 C15 -178.6(2) . . . . ?
C13 C14 N2 Mn -56.5(3) . . . . ?
C14 N2 C15 C16 169.4(2) . . . . ?
Mn N2 C15 C16 41.2(2) . . . . ?
N2 C15 C16 N3 -56.5(3) . . . . ?
C15 C16 N3 C17 170.1(2) . . . . ?
C15 C16 N3 Mn 41.3(2) . . . . ?
C16 N3 C17 C18 -178.8(2) . . . . ?
Mn N3 C17 C18 -56.1(3) . . . . ?
N3 C17 C18 C19 63.0(3) . . . . ?
C17 C18 C19 N4 -67.3(3) . . . . ?
C18 C19 N4 C20 -97.5(3) . . . . ?
C18 C19 N4 Mn 68.9(2) . . . . ?
C19 N4 C20 C21 161.9(2) . . . . ?
Mn N4 C20 C21 -3.4(4) . . . . ?
N4 C20 C21 C30 -17.9(4) . . . . ?
N4 C20 C21 C22 171.1(3) . . . . ?
C30 C21 C22 C27 -4.2(4) . . . . ?
C20 C21 C22 C27 166.8(2) . . . . ?
C30 C21 C22 C23 174.1(2) . . . . ?
C20 C21 C22 C23 -14.9(4) . . . . ?
C27 C22 C23 C24 -1.6(4) . . . . ?
C21 C22 C23 C24 -180.0(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 2.0(5) . . . . ?
C24 C25 C26 C27 -1.8(5) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C25 C26 C27 C28 177.8(3) . . . . ?
C23 C22 C27 C26 1.8(4) . . . . ?
C21 C22 C27 C26 -179.8(2) . . . . ?
C23 C22 C27 C28 -176.2(2) . . . . ?
C21 C22 C27 C28 2.2(4) . . . . ?
C26 C27 C28 C29 -177.2(3) . . . . ?
C22 C27 C28 C29 0.7(4) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C20 C21 C30 O2 9.7(4) . . . . ?
C22 C21 C30 O2 -179.3(2) . . . . ?
C20 C21 C30 C29 -167.8(2) . . . . ?
C22 C21 C30 C29 3.2(4) . . . . ?
C28 C29 C30 O2 -178.0(2) . . . . ?
C28 C29 C30 C21 -0.4(4) . . . . ?
C21 C30 O2 Mn 20.9(3) . . . . ?
C29 C30 O2 Mn -161.55(19) . . . . ?
N1 Mn O2 C30 65.5(2) . . . . ?
N4 Mn O2 C30 -31.6(2) . . . . ?
N3 Mn O2 C30 -120.4(2) . . . . ?
N2 Mn O2 C30 154.1(2) . . . . ?
F1 C31 S1 O4 55.8(3) . . . . ?
F3 C31 S1 O4 176.7(3) . . . . ?
F2 C31 S1 O4 -63.3(3) . . . . ?
F1 C31 S1 O3 -178.9(3) . . . . ?
F3 C31 S1 O3 -57.9(3) . . . . ?
F2 C31 S1 O3 62.0(3) . . . . ?
F1 C31 S1 N5 -58.0(3) . . . . ?
F3 C31 S1 N5 63.0(3) . . . . ?
F2 C31 S1 N5 -177.1(3) . . . . ?
O4 S1 N5 S2 164.0(2) . . . . ?
O3 S1 N5 S2 29.1(3) . . . . ?
C31 S1 N5 S2 -85.6(3) . . . . ?
S1 N5 S2 O5 26.4(3) . . . . ?
S1 N5 S2 O6 -112.2(2) . . . . ?
S1 N5 S2 C32 138.2(2) . . . . ?
O5 S2 C32 F4 -179.6(2) . . . . ?
O6 S2 C32 F4 -55.1(3) . . . . ?
N5 S2 C32 F4 59.1(3) . . . . ?
O5 S2 C32 F5 58.5(3) . . . . ?
O6 S2 C32 F5 -177.0(2) . . . . ?
N5 S2 C32 F5 -62.8(3) . . . . ?
O5 S2 C32 F6 -60.2(3) . . . . ?
O6 S2 C32 F6 64.4(3) . . . . ?
N5 S2 C32 F6 178.6(2) . . . . ?

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
N2 H1N2 O3 1.00 2.32 3.134(3) 138.0 1_455
N3 H1N3 O6 1.00 2.27 3.141(3) 145.0 .

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
