# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_pargl5
_database_code_depnum_ccdc_archive 'CCDC 1426911'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H57 Mn N2 O3, C H4 O'
_chemical_formula_sum            'C36 H61 Mn N2 O4'
_chemical_formula_weight         640.80
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
Mn Mn -0.5299 2.8052 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.3705(4)
_cell_length_b                   10.8698(4)
_cell_length_c                   26.8207(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3606.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.296
_cell_measurement_theta_min      3.296
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1413 before and 0.0965 after correction. The Ratio of minimum to maximum transmission is 0.7300. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
'X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector, a Helios optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 110.0 degree scan in 110 frames over three different parts of the reciprocal space'
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            71267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.355
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker Platinum 135 CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Microstar X8'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Bruker Microstar/FR591 generator'
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6432
_reflns_number_total             6675
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.30C; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        
'SAINT (2013) V8.30C; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2901 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6675
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.907(4) 0.093(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C13A, C13B, C14A, C14B, C15A, C15B, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C31(H31A,H31B), C32(H32A,H32B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13A(H13A,H13B,
 H13C), C13B(H13D,H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F),
 C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23222(2) 0.90912(3) 0.35736(2) 0.02101(10) Uani 1 1 d . U . . .
O1 O 0.29208(12) 0.82925(14) 0.30091(6) 0.0245(3) Uani 1 1 d . U . . .
O2 O 0.23555(12) 0.95340(16) 0.42686(6) 0.0248(3) Uani 1 1 d . U . . .
O3 O 0.29463(15) 1.05810(17) 0.33964(7) 0.0334(4) Uani 1 1 d . U . . .
N1 N 0.14737(13) 0.74491(16) 0.37515(6) 0.0211(4) Uani 1 1 d . U . . .
N2 N 0.06463(15) 0.97308(18) 0.33703(8) 0.0294(4) Uani 1 1 d . U . . .
C1 C 0.26809(15) 0.7247(2) 0.27622(9) 0.0213(4) Uani 1 1 d . U . . .
C2 C 0.29202(18) 0.7107(2) 0.22479(8) 0.0237(4) Uani 1 1 d . U . . .
C3 C 0.26991(19) 0.5973(2) 0.20285(10) 0.0267(5) Uani 1 1 d . U . . .
H3 H 0.2860 0.5877 0.1684 0.032 Uiso 1 1 calc R . . . .
C4 C 0.22567(17) 0.4966(2) 0.22808(8) 0.0246(5) Uani 1 1 d . U . . .
C5 C 0.20123(18) 0.5137(2) 0.27810(8) 0.0235(4) Uani 1 1 d . U . . .
H5 H 0.1693 0.4482 0.2964 0.028 Uiso 1 1 calc R . . . .
C6 C 0.22257(16) 0.6248(2) 0.30214(8) 0.0216(4) Uani 1 1 d . U . . .
C7 C 0.20293(16) 0.63189(19) 0.35735(9) 0.0239(4) Uani 1 1 d . U . . .
H7A H 0.1592 0.5597 0.3673 0.029 Uiso 1 1 calc R . . . .
H7B H 0.2734 0.6255 0.3746 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3440(2) 0.8143(2) 0.19378(8) 0.0300(5) Uani 1 1 d . U . . .
C9 C 0.4588(2) 0.8376(3) 0.21263(11) 0.0432(6) Uani 1 1 d . U . . .
H9A H 0.5026 0.7634 0.2079 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.4566 0.8584 0.2482 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.4910 0.9059 0.1940 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.2770(2) 0.9322(3) 0.19692(11) 0.0357(6) Uani 1 1 d . U . . .
H10A H 0.2034 0.9158 0.1851 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.3102 0.9958 0.1761 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.2744 0.9605 0.2316 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.3512(3) 0.7815(3) 0.13832(10) 0.0451(7) Uani 1 1 d . U . . .
H11A H 0.2789 0.7610 0.1258 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.3992 0.7106 0.1340 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.3799 0.8519 0.1197 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.2111(2) 0.3725(2) 0.20177(10) 0.0334(5) Uani 1 1 d . U . . .
C13A C 0.156(2) 0.387(3) 0.1510(10) 0.043(5) Uani 0.36(2) 1 d . U P A 1
H13A H 0.0812 0.4131 0.1558 0.064 Uiso 0.36(2) 1 calc GR . P A 1
H13B H 0.1578 0.3083 0.1333 0.064 Uiso 0.36(2) 1 calc GR . P A 1
H13C H 0.1949 0.4492 0.1314 0.064 Uiso 0.36(2) 1 calc GR . P A 1
C13B C 0.1861(14) 0.388(2) 0.1470(6) 0.053(4) Uani 0.64(2) 1 d . U P A 2
H13D H 0.1211 0.4381 0.1430 0.080 Uiso 0.64(2) 1 calc GR . P A 2
H13E H 0.1739 0.3065 0.1320 0.080 Uiso 0.64(2) 1 calc GR . P A 2
H13F H 0.2472 0.4277 0.1303 0.080 Uiso 0.64(2) 1 calc GR . P A 2
C14A C 0.3289(6) 0.3145(6) 0.1966(3) 0.0444(16) Uani 0.64(2) 1 d . U P A 1
H14A H 0.3741 0.3685 0.1761 0.067 Uiso 0.64(2) 1 calc GR . P A 1
H14B H 0.3236 0.2334 0.1808 0.067 Uiso 0.64(2) 1 calc GR . P A 1
H14C H 0.3613 0.3058 0.2297 0.067 Uiso 0.64(2) 1 calc GR . P A 1
C14B C 0.2964(16) 0.2939(15) 0.2155(10) 0.071(5) Uani 0.36(2) 1 d . U P A 2
H14D H 0.3651 0.3386 0.2133 0.106 Uiso 0.36(2) 1 calc GR . P A 2
H14E H 0.2982 0.2230 0.1930 0.106 Uiso 0.36(2) 1 calc GR . P A 2
H14F H 0.2855 0.2654 0.2498 0.106 Uiso 0.36(2) 1 calc GR . P A 2
C15A C 0.1459(8) 0.2822(7) 0.2312(2) 0.0428(18) Uani 0.64(2) 1 d . U P A 1
H15A H 0.1855 0.2594 0.2614 0.064 Uiso 0.64(2) 1 calc GR . P A 1
H15B H 0.1329 0.2086 0.2110 0.064 Uiso 0.64(2) 1 calc GR . P A 1
H15C H 0.0766 0.3195 0.2404 0.064 Uiso 0.64(2) 1 calc GR . P A 1
C15B C 0.0981(15) 0.3142(13) 0.2204(5) 0.046(3) Uani 0.36(2) 1 d . U P A 2
H15D H 0.1034 0.2933 0.2558 0.070 Uiso 0.36(2) 1 calc GR . P A 2
H15E H 0.0823 0.2398 0.2011 0.070 Uiso 0.36(2) 1 calc GR . P A 2
H15F H 0.0399 0.3742 0.2155 0.070 Uiso 0.36(2) 1 calc GR . P A 2
C16 C 0.28367(17) 0.8694(2) 0.45695(8) 0.0221(4) Uani 1 1 d . U . . .
C17 C 0.37194(19) 0.89770(19) 0.48852(8) 0.0239(4) Uani 1 1 d . U . . .
C18 C 0.41856(19) 0.8006(2) 0.51506(8) 0.0262(4) Uani 1 1 d . U . . .
H18 H 0.4787 0.8185 0.5358 0.031 Uiso 1 1 calc R . . . .
C19 C 0.38247(19) 0.6790(2) 0.51304(8) 0.0265(5) Uani 1 1 d . U . . .
C20 C 0.29012(19) 0.6564(2) 0.48479(8) 0.0255(4) Uani 1 1 d . U . . .
H20 H 0.2606 0.5757 0.4839 0.031 Uiso 1 1 calc R . . . .
C21 C 0.24046(18) 0.7498(2) 0.45782(8) 0.0231(4) Uani 1 1 d . U . . .
C22 C 0.13560(17) 0.7320(2) 0.43066(8) 0.0244(4) Uani 1 1 d . U . . .
H22A H 0.0826 0.7933 0.4428 0.029 Uiso 1 1 calc R . . . .
H22B H 0.1069 0.6491 0.4384 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4099(2) 1.0311(2) 0.49589(8) 0.0275(5) Uani 1 1 d . U . . .
C24 C 0.4451(2) 1.0882(2) 0.44615(9) 0.0299(5) Uani 1 1 d . U . . .
H24A H 0.3836 1.0895 0.4231 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.5038 1.0392 0.4317 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.4705 1.1725 0.4519 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.3154(2) 1.1050(2) 0.51804(10) 0.0349(6) Uani 1 1 d . U . . .
H25A H 0.2936 1.0684 0.5499 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.2542 1.1034 0.4949 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.3382 1.1903 0.5235 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.5055(2) 1.0409(2) 0.53196(10) 0.0392(6) Uani 1 1 d . U . . .
H26A H 0.5674 0.9958 0.5184 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.4852 1.0057 0.5643 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.5251 1.1276 0.5363 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.4381(2) 0.5735(2) 0.54160(9) 0.0327(5) Uani 1 1 d . U . . .
C28 C 0.4788(3) 0.4766(3) 0.50413(10) 0.0425(6) Uani 1 1 d . U . . .
H28A H 0.5361 0.5124 0.4835 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.4188 0.4503 0.4828 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.5073 0.4054 0.5223 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.3579(3) 0.5146(3) 0.57703(12) 0.0547(8) Uani 1 1 d . U . . .
H29A H 0.2959 0.4833 0.5581 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.3330 0.5759 0.6012 0.082 Uiso 1 1 calc GR . . . .
H29C H 0.3928 0.4464 0.5947 0.082 Uiso 1 1 calc GR . . . .
C30 C 0.5368(3) 0.6181(3) 0.57086(12) 0.0535(8) Uani 1 1 d . U . . .
H30A H 0.5138 0.6775 0.5962 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.5879 0.6576 0.5480 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.5718 0.5478 0.5871 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.03800(16) 0.75272(19) 0.35196(10) 0.0267(4) Uani 1 1 d . U . . .
H31A H -0.0105 0.6917 0.3678 0.032 Uiso 1 1 calc R . . . .
H31B H 0.0434 0.7324 0.3161 0.032 Uiso 1 1 calc R . . . .
C32 C -0.00936(16) 0.8794(2) 0.35781(11) 0.0307(4) Uani 1 1 d . U . . .
H32A H -0.0798 0.8835 0.3403 0.037 Uiso 1 1 calc R . . . .
H32B H -0.0221 0.8964 0.3936 0.037 Uiso 1 1 calc R . . . .
C33 C 0.0533(2) 0.9786(3) 0.28226(9) 0.0396(6) Uani 1 1 d . U . . .
H33A H -0.0206 1.0032 0.2737 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.0685 0.8974 0.2680 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.1044 1.0388 0.2687 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.0380(2) 1.0951(2) 0.35848(14) 0.0414(6) Uani 1 1 d . U . . .
H34A H 0.0528 1.0945 0.3944 0.062 Uiso 1 1 calc GR . . . .
H34B H -0.0387 1.1130 0.3529 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.0822 1.1585 0.3424 0.062 Uiso 1 1 calc GR . . . .
C35 C 0.3955(2) 1.0711(2) 0.31568(10) 0.0373(6) Uani 1 1 d . U . . .
H35A H 0.3850 1.0703 0.2795 0.056 Uiso 1 1 calc GR . . . .
H35B H 0.4429 1.0029 0.3253 0.056 Uiso 1 1 calc GR . . . .
H35C H 0.4287 1.1492 0.3256 0.056 Uiso 1 1 calc GR . . . .
O4 O 0.2520(2) 0.2978(2) 0.36387(12) 0.0600(6) Uani 1 1 d . U . . .
H4 H 0.2631 0.2228 0.3582 0.090 Uiso 1 1 calc GR . . . .
C36 C 0.2357(3) 0.3150(3) 0.41439(16) 0.0576(9) Uani 1 1 d . U . . .
H36A H 0.1959 0.3917 0.4198 0.086 Uiso 1 1 calc GR . . . .
H36B H 0.3058 0.3196 0.4313 0.086 Uiso 1 1 calc GR . . . .
H36C H 0.1941 0.2459 0.4278 0.086 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8959(16) . ?
Mn1 O2 1.9257(17) . ?
Mn1 O3 1.8559(18) . ?
Mn1 N1 2.1248(18) . ?
Mn1 N2 2.2537(19) . ?
O1 C1 1.348(3) . ?
O2 C16 1.356(3) . ?
O3 C35 1.411(3) . ?
N1 C7 1.486(3) . ?
N1 C22 1.503(3) . ?
N1 C31 1.491(3) . ?
N2 C32 1.479(3) . ?
N2 C33 1.477(3) . ?
N2 C34 1.483(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.393(3) . ?
C2 C8 1.541(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(3) . ?
C4 C5 1.388(3) . ?
C4 C12 1.533(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.502(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(4) . ?
C8 C10 1.528(4) . ?
C8 C11 1.532(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13A 1.53(3) . ?
C12 C13B 1.511(17) . ?
C12 C14A 1.593(7) . ?
C12 C14B 1.407(14) . ?
C12 C15A 1.494(6) . ?
C12 C15B 1.614(12) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C17 1.416(3) . ?
C16 C21 1.405(3) . ?
C17 C18 1.398(3) . ?
C17 C23 1.537(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 C20 1.393(3) . ?
C19 C27 1.542(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 C22 1.500(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(3) . ?
C23 C25 1.538(4) . ?
C23 C26 1.532(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.540(4) . ?
C27 C29 1.516(4) . ?
C27 C30 1.530(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.504(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O4 H4 0.8400 . ?
O4 C36 1.382(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 151.54(7) . . ?
O1 Mn1 N1 89.29(7) . . ?
O1 Mn1 N2 107.90(7) . . ?
O2 Mn1 N1 90.18(7) . . ?
O2 Mn1 N2 100.18(7) . . ?
O3 Mn1 O1 91.86(8) . . ?
O3 Mn1 O2 91.20(8) . . ?
O3 Mn1 N1 174.83(8) . . ?
O3 Mn1 N2 92.96(8) . . ?
N1 Mn1 N2 81.90(7) . . ?
C1 O1 Mn1 133.80(13) . . ?
C16 O2 Mn1 114.64(14) . . ?
C35 O3 Mn1 124.89(17) . . ?
C7 N1 Mn1 113.19(12) . . ?
C7 N1 C22 106.60(17) . . ?
C7 N1 C31 109.42(16) . . ?
C22 N1 Mn1 110.42(13) . . ?
C31 N1 Mn1 107.86(13) . . ?
C31 N1 C22 109.31(16) . . ?
C32 N2 Mn1 105.41(13) . . ?
C32 N2 C34 109.4(2) . . ?
C33 N2 Mn1 109.92(15) . . ?
C33 N2 C32 110.1(2) . . ?
C33 N2 C34 109.2(2) . . ?
C34 N2 Mn1 112.75(15) . . ?
O1 C1 C2 121.5(2) . . ?
O1 C1 C6 119.7(2) . . ?
C6 C1 C2 118.8(2) . . ?
C1 C2 C8 122.2(2) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C8 120.1(2) . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.4(2) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C12 120.8(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C12 122.5(2) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.8(2) . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 C7 117.98(19) . . ?
N1 C7 C6 115.68(18) . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C2 109.29(19) . . ?
C9 C8 C11 107.8(2) . . ?
C10 C8 C2 110.9(2) . . ?
C10 C8 C9 110.3(2) . . ?
C10 C8 C11 106.3(2) . . ?
C11 C8 C2 112.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C14A 106.3(3) . . ?
C4 C12 C15B 107.8(4) . . ?
C13A C12 C4 111.8(13) . . ?
C13A C12 C14A 111.6(12) . . ?
C13B C12 C4 112.1(9) . . ?
C13B C12 C15B 99.5(10) . . ?
C14B C12 C4 109.0(7) . . ?
C14B C12 C13B 118.3(15) . . ?
C14B C12 C15B 109.3(10) . . ?
C15A C12 C4 113.5(3) . . ?
C15A C12 C13A 107.4(13) . . ?
C15A C12 C14A 106.2(4) . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C15A H15A 109.5 . . ?
C12 C15A H15B 109.5 . . ?
C12 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12 C15B H15D 109.5 . . ?
C12 C15B H15E 109.5 . . ?
C12 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O2 C16 C17 123.2(2) . . ?
O2 C16 C21 117.7(2) . . ?
C21 C16 C17 119.0(2) . . ?
C16 C17 C23 121.2(2) . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 C23 121.4(2) . . ?
C17 C18 H18 117.9 . . ?
C19 C18 C17 124.3(2) . . ?
C19 C18 H18 117.9 . . ?
C18 C19 C27 122.8(2) . . ?
C20 C19 C18 116.8(2) . . ?
C20 C19 C27 120.3(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C22 116.1(2) . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 C22 122.7(2) . . ?
N1 C22 H22A 109.1 . . ?
N1 C22 H22B 109.1 . . ?
C21 C22 N1 112.66(16) . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C17 C23 C25 108.1(2) . . ?
C24 C23 C17 110.92(18) . . ?
C24 C23 C25 109.9(2) . . ?
C26 C23 C17 112.54(19) . . ?
C26 C23 C24 107.5(2) . . ?
C26 C23 C25 107.8(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 109.30(19) . . ?
C29 C27 C19 109.5(2) . . ?
C29 C27 C28 109.5(2) . . ?
C29 C27 C30 109.5(2) . . ?
C30 C27 C19 112.0(2) . . ?
C30 C27 C28 106.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.4 . . ?
N1 C31 H31B 109.4 . . ?
N1 C31 C32 111.21(17) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
N2 C32 C31 110.49(18) . . ?
N2 C32 H32A 109.6 . . ?
N2 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O4 H4 109.5 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.84 1.90 2.736(3) 174.6 1_545

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
Mn1 O1 C1 C2 152.43(16) . . . . ?
Mn1 O1 C1 C6 -30.4(3) . . . . ?
Mn1 O2 C16 C17 123.7(2) . . . . ?
Mn1 O2 C16 C21 -58.7(2) . . . . ?
Mn1 N1 C7 C6 -58.8(2) . . . . ?
Mn1 N1 C22 C21 -49.5(2) . . . . ?
Mn1 N1 C31 C32 -41.6(2) . . . . ?
Mn1 N2 C32 C31 -38.3(2) . . . . ?
O1 Mn1 O3 C35 -33.7(2) . . . . ?
O1 C1 C2 C3 176.6(2) . . . . ?
O1 C1 C2 C8 -1.5(3) . . . . ?
O1 C1 C6 C5 -177.19(19) . . . . ?
O1 C1 C6 C7 -1.6(3) . . . . ?
O2 Mn1 O1 C1 103.8(2) . . . . ?
O2 Mn1 O3 C35 118.00(19) . . . . ?
O2 C16 C17 C18 -175.8(2) . . . . ?
O2 C16 C17 C23 8.2(3) . . . . ?
O2 C16 C21 C20 175.1(2) . . . . ?
O2 C16 C21 C22 -8.3(3) . . . . ?
O3 Mn1 O1 C1 -160.20(19) . . . . ?
N1 Mn1 O1 C1 14.76(19) . . . . ?
N1 C31 C32 N2 55.7(3) . . . . ?
N2 Mn1 O1 C1 -66.5(2) . . . . ?
N2 Mn1 O3 C35 -141.74(19) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C8 C9 66.2(3) . . . . ?
C1 C2 C8 C10 -55.6(3) . . . . ?
C1 C2 C8 C11 -174.2(2) . . . . ?
C1 C6 C7 N1 48.2(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C6 C7 175.69(19) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C2 C3 C4 C12 -175.9(2) . . . . ?
C3 C2 C8 C9 -111.8(3) . . . . ?
C3 C2 C8 C10 126.4(2) . . . . ?
C3 C2 C8 C11 7.8(3) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C3 C4 C12 C13A -48.5(12) . . . . ?
C3 C4 C12 C13B -32.9(8) . . . . ?
C3 C4 C12 C14A 73.5(4) . . . . ?
C3 C4 C12 C14B 100.0(13) . . . . ?
C3 C4 C12 C15A -170.1(5) . . . . ?
C3 C4 C12 C15B -141.4(8) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 -174.60(19) . . . . ?
C5 C4 C12 C13A 134.7(12) . . . . ?
C5 C4 C12 C13B 150.4(7) . . . . ?
C5 C4 C12 C14A -103.2(4) . . . . ?
C5 C4 C12 C14B -76.7(13) . . . . ?
C5 C4 C12 C15A 13.1(6) . . . . ?
C5 C4 C12 C15B 41.8(8) . . . . ?
C5 C6 C7 N1 -136.1(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C6 C1 C2 C8 -178.8(2) . . . . ?
C7 N1 C22 C21 73.8(2) . . . . ?
C7 N1 C31 C32 -165.10(19) . . . . ?
C8 C2 C3 C4 178.2(2) . . . . ?
C12 C4 C5 C6 175.2(2) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C16 C17 C23 C24 -60.2(3) . . . . ?
C16 C17 C23 C25 60.3(3) . . . . ?
C16 C17 C23 C26 179.3(2) . . . . ?
C16 C21 C22 N1 68.1(3) . . . . ?
C17 C16 C21 C20 -7.2(3) . . . . ?
C17 C16 C21 C22 169.43(19) . . . . ?
C17 C18 C19 C20 -3.9(3) . . . . ?
C17 C18 C19 C27 178.1(2) . . . . ?
C18 C17 C23 C24 124.0(2) . . . . ?
C18 C17 C23 C25 -115.5(2) . . . . ?
C18 C17 C23 C26 3.4(3) . . . . ?
C18 C19 C20 C21 3.5(3) . . . . ?
C18 C19 C27 C28 -119.4(2) . . . . ?
C18 C19 C27 C29 120.7(3) . . . . ?
C18 C19 C27 C30 -1.1(3) . . . . ?
C19 C20 C21 C16 2.0(3) . . . . ?
C19 C20 C21 C22 -174.4(2) . . . . ?
C20 C19 C27 C28 62.6(3) . . . . ?
C20 C19 C27 C29 -57.3(3) . . . . ?
C20 C19 C27 C30 -179.1(2) . . . . ?
C20 C21 C22 N1 -115.4(2) . . . . ?
C21 C16 C17 C18 6.6(3) . . . . ?
C21 C16 C17 C23 -169.4(2) . . . . ?
C22 N1 C7 C6 179.60(17) . . . . ?
C22 N1 C31 C32 78.5(2) . . . . ?
C23 C17 C18 C19 174.8(2) . . . . ?
C27 C19 C20 C21 -178.4(2) . . . . ?
C31 N1 C7 C6 61.5(2) . . . . ?
C31 N1 C22 C21 -168.05(18) . . . . ?
C33 N2 C32 C31 80.2(2) . . . . ?
C34 N2 C32 C31 -159.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.907(4)
2 0.093(4)

_vrf_PLAT220_pargl5              
;
RESPONSE
Atom assignements are unambigous. High Ueq(max)/Ueq(min) value is due to 
t-Bu disorder.
;

_vrf_PLAT987_pargl5              
;
RESPONSE
The TWIN/BASF refinement was done: Flack-x = 0.020(2) and 
Hooft-y = 0.038(3).
;

_vrf_PLAT411_pargl5              
;
RESPONSE
No evidence for incorrect symmetry, etc. No evidence for missed disorder.
 Close contact probably due to hydrogen
positions slightly different from calculated positions.
;
####################################################################### 
# 
# 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_parg32
_database_code_depnum_ccdc_archive 'CCDC 1426912'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H57 Mn N2 O4, C H4 O'
_chemical_formula_sum            'C39 H61 Mn N2 O5'
_chemical_formula_weight         692.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0150 2.2630 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5736(8)
_cell_length_b                   12.2554(9)
_cell_length_c                   16.4321(13)
_cell_angle_alpha                104.320(5)
_cell_angle_beta                 103.352(5)
_cell_angle_gamma                92.336(5)
_cell_volume                     1996.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.50
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.7806.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33228
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.786
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5223
_reflns_number_total             9145
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9145
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1131P)²+0.2842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2160
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-H4
 0.87 with sigma of 0.01
 C38-H4
 1.921934 with sigma of 0.02
 Mn1-H4
 2.882848 with sigma of 0.02
 C29A-C27 \\sim C30A-C27 \\sim C28A-C27 \\sim C28B-C27 \\sim C30B-C27 \\sim
C29B-C27
 with sigma of 0.01
 C29A-C30A \\sim C30A-C28A \\sim C28A-C29A \\sim C29B-C30B \\sim C30B-C28B
\\sim C28B-C29B
 with sigma of 0.02
3. Restrained planarity
 O3, O5, H5A, C39
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 C27, C28A, C29A, C30A, C28B, C29B, C30B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C31(H31A,H31B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C33(H33), C34(H34), C35(H35), C36(H36)
7.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C28B(H28D,
 H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C39(H39A,H39B,H39C)
7.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.80606(5) 0.30070(4) 0.54671(3) 0.04276(19) Uani 1 1 d D U . . .
O1 O 0.8543(2) 0.3741(2) 0.66688(15) 0.0461(6) Uani 1 1 d . U . . .
O2 O 0.7551(2) 0.2373(2) 0.42581(15) 0.0492(6) Uani 1 1 d . U . . .
O3 O 0.9852(3) 0.2843(2) 0.55234(17) 0.0603(7) Uani 1 1 d . U . . .
O4 O 0.8186(3) 0.4792(2) 0.53005(18) 0.0636(8) Uani 1 1 d D U . . .
H4 H 0.800(4) 0.4938(19) 0.4790(9) 0.095 Uiso 1 1 d DR . . . .
N1 N 0.6045(3) 0.3109(2) 0.54415(17) 0.0384(6) Uani 1 1 d . U . . .
N2 N 0.7457(3) 0.1326(2) 0.57805(19) 0.0449(7) Uani 1 1 d . U . . .
C1 C 0.7906(3) 0.3574(3) 0.7254(2) 0.0392(8) Uani 1 1 d . U . . .
C2 C 0.8574(3) 0.3421(3) 0.8066(2) 0.0415(8) Uani 1 1 d . U . . .
C3 C 0.7824(3) 0.3214(3) 0.8604(2) 0.0434(8) Uani 1 1 d . U . . .
H3 H 0.8263 0.3098 0.9145 0.052 Uiso 1 1 calc R . . . .
C4 C 0.6457(3) 0.3163(3) 0.8410(2) 0.0383(8) Uani 1 1 d . U . . .
C5 C 0.5842(3) 0.3385(3) 0.7634(2) 0.0411(8) Uani 1 1 d . U . . .
H5 H 0.4920 0.3394 0.7489 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6548(3) 0.3594(3) 0.7068(2) 0.0399(8) Uani 1 1 d . U . . .
C7 C 0.5916(4) 0.3920(3) 0.6256(2) 0.0457(9) Uani 1 1 d . U . . .
H7A H 0.4976 0.3973 0.6229 0.055 Uiso 1 1 calc R . . . .
H7B H 0.6313 0.4679 0.6287 0.055 Uiso 1 1 calc R . . . .
C8 C 1.0072(4) 0.3544(4) 0.8338(2) 0.0546(10) Uani 1 1 d . U . . .
C9 C 1.0581(4) 0.4737(5) 0.8360(3) 0.0778(15) Uani 1 1 d . U . . .
H9A H 1.0284 0.5290 0.8799 0.117 Uiso 1 1 calc GR . . . .
H9B H 1.0248 0.4875 0.7790 0.117 Uiso 1 1 calc GR . . . .
H9C H 1.1539 0.4810 0.8505 0.117 Uiso 1 1 calc GR . . . .
C10 C 1.0592(4) 0.3368(5) 0.9247(3) 0.0813(16) Uani 1 1 d . U . . .
H10A H 1.0268 0.2610 0.9252 0.122 Uiso 1 1 calc GR . . . .
H10B H 1.0289 0.3938 0.9674 0.122 Uiso 1 1 calc GR . . . .
H10C H 1.1550 0.3446 0.9395 0.122 Uiso 1 1 calc GR . . . .
C11 C 1.0612(4) 0.2656(4) 0.7704(3) 0.0676(13) Uani 1 1 d . U . . .
H11A H 1.0292 0.2735 0.7115 0.101 Uiso 1 1 calc GR . . . .
H11B H 1.0320 0.1896 0.7724 0.101 Uiso 1 1 calc GR . . . .
H11C H 1.1569 0.2769 0.7870 0.101 Uiso 1 1 calc GR . . . .
C12 C 0.5739(3) 0.2887(3) 0.9053(2) 0.0461(9) Uani 1 1 d . U . . .
C13 C 0.5985(4) 0.1683(4) 0.9141(3) 0.0660(12) Uani 1 1 d . U . . .
H13A H 0.6923 0.1653 0.9363 0.099 Uiso 1 1 calc GR . . . .
H13B H 0.5676 0.1136 0.8572 0.099 Uiso 1 1 calc GR . . . .
H13C H 0.5513 0.1495 0.9544 0.099 Uiso 1 1 calc GR . . . .
C14 C 0.6247(4) 0.3737(5) 0.9944(3) 0.0713(13) Uani 1 1 d . U . . .
H14A H 0.6131 0.4507 0.9888 0.107 Uiso 1 1 calc GR . . . .
H14B H 0.7176 0.3675 1.0167 0.107 Uiso 1 1 calc GR . . . .
H14C H 0.5757 0.3572 1.0346 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.4267(4) 0.2917(4) 0.8758(3) 0.0577(10) Uani 1 1 d . U . . .
H15A H 0.3929 0.2379 0.8188 0.087 Uiso 1 1 calc GR . . . .
H15B H 0.4083 0.3682 0.8718 0.087 Uiso 1 1 calc GR . . . .
H15C H 0.3845 0.2710 0.9178 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.6476(3) 0.2340(3) 0.3632(2) 0.0414(8) Uani 1 1 d . U . . .
C17 C 0.6413(3) 0.1739(3) 0.2765(2) 0.0413(8) Uani 1 1 d . U . . .
C18 C 0.5283(4) 0.1753(3) 0.2130(2) 0.0452(8) Uani 1 1 d . U . . .
H18 H 0.5251 0.1365 0.1547 0.054 Uiso 1 1 calc R . . . .
C19 C 0.4205(3) 0.2294(3) 0.2292(2) 0.0423(8) Uani 1 1 d . U . . .
C20 C 0.4280(4) 0.2838(3) 0.3149(2) 0.0420(8) Uani 1 1 d . U . . .
H20 H 0.3553 0.3204 0.3288 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5380(3) 0.2872(3) 0.3818(2) 0.0402(8) Uani 1 1 d . U . . .
C22 C 0.5386(4) 0.3571(3) 0.4705(2) 0.0436(8) Uani 1 1 d . U . . .
H22A H 0.4470 0.3660 0.4733 0.052 Uiso 1 1 calc R . . . .
H22B H 0.5824 0.4334 0.4788 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7553(4) 0.1097(4) 0.2534(2) 0.0531(10) Uani 1 1 d . U . . .
C24 C 0.7770(4) 0.0170(4) 0.3014(3) 0.0638(11) Uani 1 1 d . U . . .
H24A H 0.6997 -0.0386 0.2813 0.096 Uiso 1 1 calc GR . . . .
H24B H 0.7920 0.0509 0.3639 0.096 Uiso 1 1 calc GR . . . .
H24C H 0.8534 -0.0208 0.2897 0.096 Uiso 1 1 calc GR . . . .
C25 C 0.8793(4) 0.1932(4) 0.2778(3) 0.0719(13) Uani 1 1 d . U . . .
H25A H 0.8989 0.2323 0.3397 0.108 Uiso 1 1 calc GR . . . .
H25B H 0.8651 0.2488 0.2437 0.108 Uiso 1 1 calc GR . . . .
H25C H 0.9529 0.1515 0.2656 0.108 Uiso 1 1 calc GR . . . .
C26 C 0.7287(4) 0.0514(4) 0.1559(3) 0.0710(13) Uani 1 1 d . U . . .
H26A H 0.7157 0.1086 0.1231 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.6500 -0.0024 0.1381 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.8034 0.0110 0.1444 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.3007(4) 0.2325(3) 0.1562(2) 0.0509(9) Uani 1 1 d D U . . .
C31 C 0.5364(3) 0.1984(3) 0.5342(2) 0.0418(8) Uani 1 1 d . U . . .
H31A H 0.5103 0.1571 0.4720 0.050 Uiso 1 1 calc R . . . .
H31B H 0.4559 0.2088 0.5551 0.050 Uiso 1 1 calc R . . . .
C32 C 0.6216(3) 0.1284(3) 0.5841(2) 0.0385(8) Uani 1 1 d . U . . .
C33 C 0.5733(4) 0.0619(3) 0.6286(2) 0.0471(9) Uani 1 1 d . U . . .
H33 H 0.4848 0.0616 0.6321 0.057 Uiso 1 1 calc R . . . .
C34 C 0.6569(4) -0.0051(3) 0.6684(2) 0.0529(10) Uani 1 1 d . U . . .
H34 H 0.6270 -0.0511 0.7004 0.064 Uiso 1 1 calc R . . . .
C35 C 0.7826(4) -0.0034(3) 0.6606(3) 0.0590(11) Uani 1 1 d . U . . .
H35 H 0.8404 -0.0505 0.6854 0.071 Uiso 1 1 calc R . . . .
C36 C 0.8253(4) 0.0668(3) 0.6166(3) 0.0530(10) Uani 1 1 d . U . . .
H36 H 0.9138 0.0690 0.6133 0.064 Uiso 1 1 calc R . . . .
C37 C 1.0355(5) 0.1867(4) 0.5108(3) 0.0821(15) Uani 1 1 d . U . . .
H37A H 1.0894 0.1551 0.5547 0.123 Uiso 1 1 calc GR . . . .
H37B H 1.0890 0.2070 0.4743 0.123 Uiso 1 1 calc GR . . . .
H37C H 0.9631 0.1303 0.4747 0.123 Uiso 1 1 calc GR . . . .
C38 C 0.9004(5) 0.5728(4) 0.5933(3) 0.0783(14) Uani 1 1 d D U . . .
H38A H 0.9748 0.5928 0.5718 0.117 Uiso 1 1 calc GR . . . .
H38B H 0.9323 0.5516 0.6476 0.117 Uiso 1 1 calc GR . . . .
H38C H 0.8499 0.6380 0.6037 0.117 Uiso 1 1 calc GR . . . .
C28A C 0.3461(16) 0.3046(15) 0.1027(11) 0.092(6) Uani 0.303(8) 1 d D U P A 1
H28A H 0.2785 0.2967 0.0490 0.138 Uiso 0.303(8) 1 calc GR . P A 1
H28B H 0.4270 0.2793 0.0886 0.138 Uiso 0.303(8) 1 calc GR . P A 1
H28C H 0.3620 0.3842 0.1362 0.138 Uiso 0.303(8) 1 calc GR . P A 1
C29A C 0.1905(10) 0.2924(13) 0.1913(7) 0.061(4) Uani 0.303(8) 1 d D U P A 1
H29A H 0.2137 0.3746 0.2084 0.092 Uiso 0.303(8) 1 calc GR . P A 1
H29B H 0.1797 0.2673 0.2417 0.092 Uiso 0.303(8) 1 calc GR . P A 1
H29C H 0.1086 0.2733 0.1459 0.092 Uiso 0.303(8) 1 calc GR . P A 1
C30A C 0.2446(14) 0.1150(8) 0.1016(10) 0.078(5) Uani 0.303(8) 1 d D U P A 1
H30A H 0.1679 0.1198 0.0564 0.117 Uiso 0.303(8) 1 calc GR . P A 1
H30B H 0.2189 0.0707 0.1384 0.117 Uiso 0.303(8) 1 calc GR . P A 1
H30C H 0.3107 0.0780 0.0745 0.117 Uiso 0.303(8) 1 calc GR . P A 1
C28B C 0.2940(9) 0.3525(5) 0.1487(5) 0.090(3) Uani 0.697(8) 1 d D U P A 2
H28D H 0.3739 0.3784 0.1354 0.135 Uiso 0.697(8) 1 calc GR . P A 2
H28E H 0.2855 0.4018 0.2037 0.135 Uiso 0.697(8) 1 calc GR . P A 2
H28F H 0.2181 0.3553 0.1022 0.135 Uiso 0.697(8) 1 calc GR . P A 2
C29B C 0.1786(6) 0.1846(8) 0.1743(4) 0.085(3) Uani 0.697(8) 1 d D U P A 2
H29D H 0.1690 0.2285 0.2307 0.127 Uiso 0.697(8) 1 calc GR . P A 2
H29E H 0.1860 0.1054 0.1750 0.127 Uiso 0.697(8) 1 calc GR . P A 2
H29F H 0.1020 0.1890 0.1288 0.127 Uiso 0.697(8) 1 calc GR . P A 2
C30B C 0.3096(6) 0.1572(6) 0.0674(3) 0.0613(19) Uani 0.697(8) 1 d D U P A 2
H30D H 0.2279 0.1548 0.0240 0.092 Uiso 0.697(8) 1 calc GR . P A 2
H30E H 0.3243 0.0804 0.0723 0.092 Uiso 0.697(8) 1 calc GR . P A 2
H30F H 0.3825 0.1887 0.0498 0.092 Uiso 0.697(8) 1 calc GR . P A 2
O5 O 1.2040(5) 0.4342(4) 0.6007(3) 0.1178(16) Uani 1 1 d . U . . .
H5A H 1.1372 0.3928 0.5982 0.177 Uiso 1 1 calc GR . . . .
C39 C 1.2597(5) 0.4916(5) 0.6853(3) 0.0820(15) Uani 1 1 d . U . . .
H39A H 1.3418 0.5348 0.6888 0.123 Uiso 1 1 calc GR . . . .
H39B H 1.2775 0.4374 0.7205 0.123 Uiso 1 1 calc GR . . . .
H39C H 1.1998 0.5435 0.7070 0.123 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.894(2) . ?
Mn1 O2 1.884(2) . ?
Mn1 O3 1.896(3) . ?
Mn1 O4 2.273(3) . ?
Mn1 N1 2.132(3) . ?
Mn1 N2 2.342(3) . ?
O1 C1 1.343(4) . ?
O2 C16 1.337(4) . ?
O3 C37 1.412(5) . ?
O4 H4 0.880(9) . ?
O4 C38 1.435(5) . ?
N1 C7 1.494(4) . ?
N1 C22 1.501(4) . ?
N1 C31 1.484(4) . ?
N2 C32 1.339(5) . ?
N2 C36 1.350(4) . ?
C1 C2 1.420(4) . ?
C1 C6 1.399(5) . ?
C2 C3 1.376(5) . ?
C2 C8 1.534(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(5) . ?
C4 C5 1.387(4) . ?
C4 C12 1.528(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(5) . ?
C6 C7 1.505(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(7) . ?
C8 C10 1.540(5) . ?
C8 C11 1.536(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.545(6) . ?
C12 C14 1.535(5) . ?
C12 C15 1.524(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.419(5) . ?
C16 C21 1.410(5) . ?
C17 C18 1.397(5) . ?
C17 C23 1.535(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 C20 1.383(5) . ?
C19 C27 1.540(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(5) . ?
C21 C22 1.495(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(6) . ?
C23 C25 1.540(6) . ?
C23 C26 1.538(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28A 1.526(7) . ?
C27 C29A 1.548(7) . ?
C27 C30A 1.509(7) . ?
C27 C28B 1.509(5) . ?
C27 C29B 1.517(6) . ?
C27 C30B 1.547(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(4) . ?
C32 C33 1.377(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
O5 H5A 0.8400 . ?
O5 C39 1.370(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 88.30(11) . . ?
O1 Mn1 O4 84.55(10) . . ?
O1 Mn1 N1 90.81(10) . . ?
O1 Mn1 N2 89.66(10) . . ?
O2 Mn1 O1 176.06(10) . . ?
O2 Mn1 O3 93.09(11) . . ?
O2 Mn1 O4 91.67(11) . . ?
O2 Mn1 N1 88.01(10) . . ?
O2 Mn1 N2 93.73(11) . . ?
O3 Mn1 O4 94.37(12) . . ?
O3 Mn1 N1 176.50(11) . . ?
O3 Mn1 N2 99.49(11) . . ?
O4 Mn1 N2 164.82(11) . . ?
N1 Mn1 O4 88.91(11) . . ?
N1 Mn1 N2 77.12(10) . . ?
C1 O1 Mn1 125.5(2) . . ?
C16 O2 Mn1 135.1(2) . . ?
C37 O3 Mn1 125.7(3) . . ?
Mn1 O4 H4 123.0(15) . . ?
C38 O4 Mn1 123.4(3) . . ?
C38 O4 H4 109.6(15) . . ?
C7 N1 Mn1 109.7(2) . . ?
C7 N1 C22 106.7(2) . . ?
C22 N1 Mn1 110.1(2) . . ?
C31 N1 Mn1 111.43(19) . . ?
C31 N1 C7 109.9(3) . . ?
C31 N1 C22 108.9(3) . . ?
C32 N2 Mn1 110.7(2) . . ?
C32 N2 C36 117.7(3) . . ?
C36 N2 Mn1 127.4(3) . . ?
O1 C1 C2 122.0(3) . . ?
O1 C1 C6 118.9(3) . . ?
C6 C1 C2 119.1(3) . . ?
C1 C2 C8 120.5(3) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C8 122.2(3) . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.5(3) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C12 119.2(3) . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 C12 124.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 116.8(3) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 C7 122.0(3) . . ?
N1 C7 C6 113.8(3) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C2 C8 C10 111.9(3) . . ?
C2 C8 C11 110.4(3) . . ?
C9 C8 C2 109.0(3) . . ?
C9 C8 C10 107.9(4) . . ?
C9 C8 C11 110.5(4) . . ?
C11 C8 C10 107.1(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C13 109.1(3) . . ?
C4 C12 C14 110.0(3) . . ?
C14 C12 C13 109.0(3) . . ?
C15 C12 C4 112.2(3) . . ?
C15 C12 C13 107.8(3) . . ?
C15 C12 C14 108.5(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 119.9(3) . . ?
O2 C16 C21 121.3(3) . . ?
C21 C16 C17 118.7(3) . . ?
C16 C17 C23 120.9(3) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 C23 121.3(3) . . ?
C17 C18 H18 117.8 . . ?
C19 C18 C17 124.5(3) . . ?
C19 C18 H18 117.8 . . ?
C18 C19 C27 122.3(3) . . ?
C20 C19 C18 116.2(3) . . ?
C20 C19 C27 121.5(3) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.7(3) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 C22 122.3(3) . . ?
C20 C21 C16 120.0(3) . . ?
C20 C21 C22 117.5(3) . . ?
N1 C22 H22A 108.4 . . ?
N1 C22 H22B 108.4 . . ?
C21 C22 N1 115.7(3) . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C17 C23 C25 109.6(3) . . ?
C17 C23 C26 112.4(3) . . ?
C24 C23 C17 109.5(3) . . ?
C24 C23 C25 110.9(3) . . ?
C24 C23 C26 107.2(3) . . ?
C26 C23 C25 107.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29A 112.4(5) . . ?
C19 C27 C30B 111.8(3) . . ?
C28A C27 C19 106.6(7) . . ?
C28A C27 C29A 106.2(7) . . ?
C30A C27 C19 111.5(6) . . ?
C30A C27 C28A 111.9(8) . . ?
C30A C27 C29A 108.2(7) . . ?
C28B C27 C19 108.9(4) . . ?
C28B C27 C29B 112.9(5) . . ?
C28B C27 C30B 107.8(4) . . ?
C29B C27 C19 109.5(3) . . ?
C29B C27 C30B 106.0(4) . . ?
N1 C31 H31A 109.2 . . ?
N1 C31 H31B 109.2 . . ?
N1 C31 C32 112.0(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
N2 C32 C31 114.6(3) . . ?
N2 C32 C33 123.0(3) . . ?
C33 C32 C31 122.3(3) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(4) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.7(4) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
N2 C36 C35 122.3(4) . . ?
N2 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C39 O5 H5A 109.5 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
Mn1 O1 C1 C2 134.2(3) . . . . ?
Mn1 O1 C1 C6 -48.2(4) . . . . ?
Mn1 O2 C16 C17 -178.1(2) . . . . ?
Mn1 O2 C16 C21 0.5(5) . . . . ?
Mn1 N1 C7 C6 -59.8(3) . . . . ?
Mn1 N1 C22 C21 62.1(3) . . . . ?
Mn1 N1 C31 C32 37.6(3) . . . . ?
Mn1 N2 C32 C31 25.1(3) . . . . ?
Mn1 N2 C32 C33 -157.8(3) . . . . ?
Mn1 N2 C36 C35 155.2(3) . . . . ?
O1 Mn1 O3 C37 138.2(3) . . . . ?
O1 C1 C2 C3 -177.7(3) . . . . ?
O1 C1 C2 C8 5.4(5) . . . . ?
O1 C1 C6 C5 177.6(3) . . . . ?
O1 C1 C6 C7 -6.0(4) . . . . ?
O2 Mn1 O3 C37 -45.5(3) . . . . ?
O2 C16 C17 C18 -178.4(3) . . . . ?
O2 C16 C17 C23 1.6(5) . . . . ?
O2 C16 C21 C20 179.0(3) . . . . ?
O2 C16 C21 C22 4.5(5) . . . . ?
O3 Mn1 O1 C1 -137.7(3) . . . . ?
O3 Mn1 O2 C16 -164.9(3) . . . . ?
O4 Mn1 O1 C1 127.7(3) . . . . ?
O4 Mn1 O2 C16 -70.4(3) . . . . ?
O4 Mn1 O3 C37 -137.4(3) . . . . ?
N1 Mn1 O1 C1 38.9(3) . . . . ?
N1 Mn1 O2 C16 18.4(3) . . . . ?
N1 C31 C32 N2 -42.6(4) . . . . ?
N1 C31 C32 C33 140.3(3) . . . . ?
N2 Mn1 O1 C1 -38.2(3) . . . . ?
N2 Mn1 O2 C16 95.4(3) . . . . ?
N2 Mn1 O3 C37 48.8(3) . . . . ?
N2 C32 C33 C34 -0.7(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C8 C9 59.6(4) . . . . ?
C1 C2 C8 C10 178.8(4) . . . . ?
C1 C2 C8 C11 -62.0(5) . . . . ?
C1 C6 C7 N1 63.9(4) . . . . ?
C2 C1 C6 C5 -4.7(5) . . . . ?
C2 C1 C6 C7 171.7(3) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
C2 C3 C4 C12 177.9(3) . . . . ?
C3 C2 C8 C9 -117.2(4) . . . . ?
C3 C2 C8 C10 2.0(6) . . . . ?
C3 C2 C8 C11 121.2(4) . . . . ?
C3 C4 C5 C6 2.9(5) . . . . ?
C3 C4 C12 C13 -63.0(4) . . . . ?
C3 C4 C12 C14 56.5(4) . . . . ?
C3 C4 C12 C15 177.5(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C7 -175.4(3) . . . . ?
C5 C4 C12 C13 117.8(4) . . . . ?
C5 C4 C12 C14 -122.7(4) . . . . ?
C5 C4 C12 C15 -1.7(5) . . . . ?
C5 C6 C7 N1 -119.7(4) . . . . ?
C6 C1 C2 C3 4.7(5) . . . . ?
C6 C1 C2 C8 -172.2(3) . . . . ?
C7 N1 C22 C21 -179.0(3) . . . . ?
C7 N1 C31 C32 -84.2(3) . . . . ?
C8 C2 C3 C4 175.9(3) . . . . ?
C12 C4 C5 C6 -177.9(3) . . . . ?
C16 C17 C18 C19 -1.5(5) . . . . ?
C16 C17 C23 C24 61.5(4) . . . . ?
C16 C17 C23 C25 -60.3(5) . . . . ?
C16 C17 C23 C26 -179.6(4) . . . . ?
C16 C21 C22 N1 -40.9(5) . . . . ?
C17 C16 C21 C20 -2.4(5) . . . . ?
C17 C16 C21 C22 -176.8(3) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C17 C18 C19 C27 177.3(3) . . . . ?
C18 C17 C23 C24 -118.6(4) . . . . ?
C18 C17 C23 C25 119.6(4) . . . . ?
C18 C17 C23 C26 0.4(5) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C18 C19 C27 C28A -67.1(9) . . . . ?
C18 C19 C27 C29A 177.0(7) . . . . ?
C18 C19 C27 C30A 55.3(9) . . . . ?
C18 C19 C27 C28B -111.9(5) . . . . ?
C18 C19 C27 C29B 124.2(5) . . . . ?
C18 C19 C27 C30B 7.1(5) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
C19 C20 C21 C22 174.8(3) . . . . ?
C20 C19 C27 C28A 110.8(8) . . . . ?
C20 C19 C27 C29A -5.1(8) . . . . ?
C20 C19 C27 C30A -126.8(8) . . . . ?
C20 C19 C27 C28B 66.0(6) . . . . ?
C20 C19 C27 C29B -57.9(5) . . . . ?
C20 C19 C27 C30B -175.0(4) . . . . ?
C20 C21 C22 N1 144.6(3) . . . . ?
C21 C16 C17 C18 3.0(5) . . . . ?
C21 C16 C17 C23 -177.1(3) . . . . ?
C22 N1 C7 C6 -179.1(3) . . . . ?
C22 N1 C31 C32 159.2(3) . . . . ?
C23 C17 C18 C19 178.6(3) . . . . ?
C27 C19 C20 C21 -176.6(3) . . . . ?
C31 N1 C7 C6 63.0(4) . . . . ?
C31 N1 C22 C21 -60.4(4) . . . . ?
C31 C32 C33 C34 176.1(3) . . . . ?
C32 N2 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 C36 2.3(6) . . . . ?
C34 C35 C36 N2 -2.1(6) . . . . ?
C36 N2 C32 C31 -176.1(3) . . . . ?
C36 N2 C32 C33 1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT051_parg32              
;
RESPONSE:
Supplied values as calculated from SHELXL. CHECKCIF might 
have problems calculating mu for Ga radiation.
;
_vrf_PLAT242_parg32              
;
RESPONSE:
All atoms have been assigned correctly. Large differences in
Ueq value is due to the disorder on the tBu group.
;
_vrf_PLAT601_parg32              
;
RESPONSE:
There is no significant residual electron density. No sign of co-crystalized
water molecule.
;
_vrf_PLAT906_parg32              
;
RESPONSE:
K values bigger than 1.350 correspond to weak reflections. No
sign of twinning according to PLATON/TWINROTMAT. Weighing
scheme has been correctly refined.
;
####################################################################### 
# 
# 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_parg14
_database_code_depnum_ccdc_archive 'CCDC 1426913'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H54 Cl Mn N2 O3, H2 O'
_chemical_formula_sum            'C37 H56 Cl Mn N2 O4'
_chemical_formula_weight         683.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0150 2.2630 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.2595(8)
_cell_length_b                   15.9590(9)
_cell_length_c                   15.8429(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.365(4)
_cell_angle_gamma                90
_cell_volume                     3701.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.04
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1495 before and 0.0973 after correction.
The Ratio of minimum to maximum transmission is 0.7602.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1903
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50921
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.000
_diffrn_reflns_theta_max         60.778
_diffrn_reflns_theta_min         3.493
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4189
_reflns_number_total             8498
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1571P)²+2.8250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.3137
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.802(6) 0.198(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 H3-H4a
 -2.2 with sigma of 0.02
 C37-H3
 1.913139 with sigma of 0.02
 Mn1-H3
 2.94826 with sigma of 0.02
4. Restrained planarity
 O4, H4a, H4b, Cl1_$1, Cl1
 with sigma of 0.1
5. Rigid body (RIGU) restrains
 C27, C28, C29, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6.a Free rotating group:
 O4(H4a,H4b)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C22(H22a,H22b), C31(H31a,H31b)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3a), C5(H5), C18(H18), C20(H20), C33(H33), C34(H34), C35(H35), C36(H36)
6.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C24(H24a,H24b,H24c), C25(H25a,
 H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c),
 C30(H30a,H30b,H30c), C37(H37a,H37b,H37c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.51265(6) 0.91195(6) 0.78221(6) 0.0413(3) Uani 1 1 d D . . . .
Cl1 Cl 0.51339(12) 1.03415(11) 0.86738(12) 0.0582(5) Uani 1 1 d . . . . .
O1 O 0.6425(3) 0.8988(3) 0.8367(3) 0.0486(11) Uani 1 1 d . . . . .
O2 O 0.3834(3) 0.9133(3) 0.7418(3) 0.0471(10) Uani 1 1 d . . . . .
O3 O 0.4996(3) 0.8262(3) 0.8917(3) 0.0558(12) Uani 1 1 d D . . . .
H3 H 0.5426(16) 0.801(4) 0.933(3) 0.084 Uiso 1 1 d DR . . . .
N1 N 0.5124(3) 0.8073(3) 0.6939(3) 0.0364(11) Uani 1 1 d . . . . .
N2 N 0.5423(3) 0.9743(3) 0.6676(3) 0.0416(12) Uani 1 1 d . . . . .
C1 C 0.7028(4) 0.8705(4) 0.7951(4) 0.0440(15) Uani 1 1 d . . . . .
C2 C 0.7874(4) 0.9128(4) 0.8034(5) 0.0483(16) Uani 1 1 d . . . . .
C3 C 0.8414(4) 0.8826(4) 0.7525(5) 0.0514(17) Uani 1 1 d . . . . .
H3A H 0.8975 0.9105 0.7565 0.062 Uiso 1 1 calc R . . . .
C4 C 0.8186(4) 0.8142(4) 0.6962(5) 0.0468(15) Uani 1 1 d . . . . .
C5 C 0.7377(4) 0.7708(4) 0.6933(5) 0.0455(15) Uani 1 1 d . . . . .
H5 H 0.7213 0.7222 0.6577 0.055 Uiso 1 1 calc R . . . .
C6 C 0.6820(4) 0.7995(4) 0.7427(4) 0.0447(15) Uani 1 1 d . . . . .
C7 C 0.5934(4) 0.7544(4) 0.7380(4) 0.0399(14) Uani 1 1 d . . . . .
H7A H 0.5909 0.7014 0.7049 0.048 Uiso 1 1 calc R . . . .
H7B H 0.5912 0.7402 0.7982 0.048 Uiso 1 1 calc R . . . .
C8 C 0.8208(5) 0.9841(4) 0.8704(5) 0.0546(18) Uani 1 1 d . . . . .
C9 C 0.7568(5) 1.0603(5) 0.8473(5) 0.063(2) Uani 1 1 d . . . . .
H9A H 0.7516 1.0781 0.7868 0.094 Uiso 1 1 calc GR . . . .
H9B H 0.7817 1.1063 0.8879 0.094 Uiso 1 1 calc GR . . . .
H9C H 0.6963 1.0450 0.8523 0.094 Uiso 1 1 calc GR . . . .
C10 C 0.8274(6) 0.9529(5) 0.9626(5) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.7662 0.9392 0.9669 0.103 Uiso 1 1 calc GR . . . .
H10B H 0.8545 0.9966 1.0054 0.103 Uiso 1 1 calc GR . . . .
H10C H 0.8659 0.9026 0.9749 0.103 Uiso 1 1 calc GR . . . .
C11 C 0.9163(5) 1.0152(5) 0.8714(6) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.9597 0.9686 0.8860 0.101 Uiso 1 1 calc GR . . . .
H11B H 0.9355 1.0596 0.9155 0.101 Uiso 1 1 calc GR . . . .
H11C H 0.9145 1.0374 0.8132 0.101 Uiso 1 1 calc GR . . . .
C12 C 0.8766(4) 0.7849(5) 0.6369(5) 0.0527(17) Uani 1 1 d . . . . .
C13 C 0.9638(5) 0.8379(6) 0.6518(6) 0.069(2) Uani 1 1 d . . . . .
H13A H 1.0018 0.8151 0.6166 0.104 Uiso 1 1 calc GR . . . .
H13B H 0.9980 0.8364 0.7143 0.104 Uiso 1 1 calc GR . . . .
H13C H 0.9472 0.8959 0.6340 0.104 Uiso 1 1 calc GR . . . .
C14 C 0.9035(5) 0.6935(5) 0.6564(5) 0.062(2) Uani 1 1 d . . . . .
H14A H 0.8486 0.6585 0.6406 0.093 Uiso 1 1 calc GR . . . .
H14B H 0.9347 0.6870 0.7192 0.093 Uiso 1 1 calc GR . . . .
H14C H 0.9445 0.6763 0.6219 0.093 Uiso 1 1 calc GR . . . .
C15 C 0.8199(5) 0.7914(6) 0.5402(5) 0.067(2) Uani 1 1 d . . . . .
H15A H 0.7687 0.7519 0.5290 0.101 Uiso 1 1 calc GR . . . .
H15B H 0.8585 0.7779 0.5020 0.101 Uiso 1 1 calc GR . . . .
H15C H 0.7963 0.8486 0.5279 0.101 Uiso 1 1 calc GR . . . .
C16 C 0.3238(4) 0.8801(4) 0.6709(4) 0.0395(14) Uani 1 1 d . . . . .
C17 C 0.2396(4) 0.9222(4) 0.6297(4) 0.0416(14) Uani 1 1 d . . . . .
C18 C 0.1822(4) 0.8857(4) 0.5543(4) 0.0459(15) Uani 1 1 d . . . . .
H18 H 0.1261 0.9129 0.5267 0.055 Uiso 1 1 calc R . . . .
C19 C 0.2024(4) 0.8120(4) 0.5172(5) 0.0492(16) Uani 1 1 d . . . . .
C20 C 0.2830(4) 0.7699(4) 0.5609(4) 0.0442(15) Uani 1 1 d . . . . .
H20 H 0.2978 0.7184 0.5382 0.053 Uiso 1 1 calc R . . . .
C21 C 0.3418(4) 0.8031(4) 0.6376(4) 0.0411(14) Uani 1 1 d . . . . .
C22 C 0.4276(4) 0.7566(3) 0.6840(4) 0.0386(13) Uani 1 1 d . . . . .
H22A H 0.4240 0.7397 0.7431 0.046 Uiso 1 1 calc R . . . .
H22B H 0.4315 0.7050 0.6507 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2150(4) 1.0035(4) 0.6683(5) 0.0485(16) Uani 1 1 d . . . . .
C24 C 0.2863(5) 1.0716(4) 0.6675(5) 0.0550(18) Uani 1 1 d . . . . .
H24A H 0.3466 1.0531 0.7031 0.082 Uiso 1 1 calc GR . . . .
H24B H 0.2697 1.1237 0.6919 0.082 Uiso 1 1 calc GR . . . .
H24C H 0.2879 1.0814 0.6069 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.2107(6) 0.9878(5) 0.7627(5) 0.068(2) Uani 1 1 d . . . . .
H25A H 0.1635 0.9461 0.7620 0.102 Uiso 1 1 calc GR . . . .
H25B H 0.1959 1.0403 0.7877 0.102 Uiso 1 1 calc GR . . . .
H25C H 0.2700 0.9672 0.7985 0.102 Uiso 1 1 calc GR . . . .
C26 C 0.1210(5) 1.0368(4) 0.6162(5) 0.0580(19) Uani 1 1 d . . . . .
H26A H 0.1194 1.0437 0.5543 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.1099 1.0910 0.6403 0.087 Uiso 1 1 calc GR . . . .
H26C H 0.0736 0.9969 0.6206 0.087 Uiso 1 1 calc GR . . . .
C27 C 0.1367(5) 0.7790(6) 0.4321(5) 0.0639(15) Uani 1 1 d . U . . .
C28 C 0.0429(5) 0.7613(5) 0.4446(6) 0.0665(18) Uani 1 1 d . U . . .
H28A H 0.0487 0.7190 0.4907 0.100 Uiso 1 1 calc GR . . . .
H28B H 0.0018 0.7406 0.3893 0.100 Uiso 1 1 calc GR . . . .
H28C H 0.0180 0.8131 0.4619 0.100 Uiso 1 1 calc GR . . . .
C29 C 0.1249(5) 0.8458(6) 0.3603(5) 0.0734(18) Uani 1 1 d . U . . .
H29A H 0.0978 0.8963 0.3777 0.110 Uiso 1 1 calc GR . . . .
H29B H 0.0847 0.8243 0.3049 0.110 Uiso 1 1 calc GR . . . .
H29C H 0.1846 0.8596 0.3523 0.110 Uiso 1 1 calc GR . . . .
C30 C 0.1701(6) 0.6982(6) 0.4012(6) 0.081(2) Uani 1 1 d . U . . .
H30A H 0.2301 0.7075 0.3919 0.122 Uiso 1 1 calc GR . . . .
H30B H 0.1268 0.6803 0.3459 0.122 Uiso 1 1 calc GR . . . .
H30C H 0.1748 0.6546 0.4459 0.122 Uiso 1 1 calc GR . . . .
C31 C 0.5196(4) 0.8352(4) 0.6067(4) 0.0414(14) Uani 1 1 d . . . . .
H31A H 0.4579 0.8354 0.5643 0.050 Uiso 1 1 calc R . . . .
H31B H 0.5575 0.7947 0.5853 0.050 Uiso 1 1 calc R . . . .
C32 C 0.5608(4) 0.9213(4) 0.6094(4) 0.0401(14) Uani 1 1 d . . . . .
C33 C 0.6081(4) 0.9448(4) 0.5504(4) 0.0463(15) Uani 1 1 d . . . . .
H33 H 0.6210 0.9052 0.5108 0.056 Uiso 1 1 calc R . . . .
C34 C 0.6358(4) 1.0266(4) 0.5506(5) 0.0495(16) Uani 1 1 d . . . . .
H34 H 0.6692 1.0441 0.5113 0.059 Uiso 1 1 calc R . . . .
C35 C 0.6153(5) 1.0828(4) 0.6075(5) 0.0509(17) Uani 1 1 d . . . . .
H35 H 0.6325 1.1400 0.6073 0.061 Uiso 1 1 calc R . . . .
C36 C 0.5689(4) 1.0542(4) 0.6652(5) 0.0481(16) Uani 1 1 d . . . . .
H36 H 0.5552 1.0930 0.7052 0.058 Uiso 1 1 calc R . . . .
C37 C 0.4190(6) 0.8304(5) 0.9184(6) 0.068(2) Uani 1 1 d D . . . .
H37A H 0.3659 0.8228 0.8672 0.102 Uiso 1 1 calc GR . . . .
H37B H 0.4153 0.8852 0.9451 0.102 Uiso 1 1 calc GR . . . .
H37C H 0.4199 0.7862 0.9615 0.102 Uiso 1 1 calc GR . . . .
O4 O 0.3751(4) 1.1085(5) 0.9672(4) 0.091(2) Uani 1 1 d . . . A -1
H4A H 0.4001 1.0740 1.0178 0.137 Uiso 1 1 d DG . . A -1
H4B H 0.4096 1.0937 0.9268 0.137 Uiso 1 1 d G . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.370(2) . ?
Mn1 O1 1.936(4) . ?
Mn1 O2 1.895(4) . ?
Mn1 O3 2.262(5) . ?
Mn1 N1 2.178(5) . ?
Mn1 N2 2.226(5) . ?
O1 C1 1.351(8) . ?
O2 C16 1.339(7) . ?
O3 H3 0.881(9) . ?
O3 C37 1.411(9) . ?
N1 C7 1.497(7) . ?
N1 C22 1.496(7) . ?
N1 C31 1.486(8) . ?
N2 C32 1.339(8) . ?
N2 C36 1.341(8) . ?
C1 C2 1.430(8) . ?
C1 C6 1.388(9) . ?
C2 C3 1.392(10) . ?
C2 C8 1.541(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.391(10) . ?
C4 C5 1.405(8) . ?
C4 C12 1.533(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(9) . ?
C6 C7 1.515(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.539(10) . ?
C8 C10 1.518(10) . ?
C8 C11 1.535(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.538(9) . ?
C12 C14 1.523(11) . ?
C12 C15 1.536(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.435(8) . ?
C16 C21 1.394(9) . ?
C17 C18 1.394(9) . ?
C17 C23 1.525(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(9) . ?
C19 C20 1.402(8) . ?
C19 C27 1.530(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(9) . ?
C21 C22 1.504(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.539(9) . ?
C23 C25 1.536(10) . ?
C23 C26 1.535(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(10) . ?
C27 C29 1.533(12) . ?
C27 C30 1.517(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.507(8) . ?
C32 C33 1.382(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(9) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O4 H4A 0.9582 . ?
O4 H4B 0.9639 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 Cl1 89.72(14) . . ?
O1 Mn1 O3 83.85(18) . . ?
O1 Mn1 N1 91.14(18) . . ?
O1 Mn1 N2 89.67(19) . . ?
O2 Mn1 Cl1 91.16(14) . . ?
O2 Mn1 O1 171.4(2) . . ?
O2 Mn1 O3 87.58(18) . . ?
O2 Mn1 N1 88.77(18) . . ?
O2 Mn1 N2 98.68(19) . . ?
O3 Mn1 Cl1 92.78(13) . . ?
N1 Mn1 Cl1 174.69(14) . . ?
N1 Mn1 O3 92.52(18) . . ?
N1 Mn1 N2 77.47(18) . . ?
N2 Mn1 Cl1 97.30(14) . . ?
N2 Mn1 O3 167.99(18) . . ?
C1 O1 Mn1 124.8(4) . . ?
C16 O2 Mn1 132.4(4) . . ?
Mn1 O3 H3 129.5(18) . . ?
C37 O3 Mn1 118.3(4) . . ?
C37 O3 H3 109.2(17) . . ?
C7 N1 Mn1 106.3(3) . . ?
C22 N1 Mn1 109.1(3) . . ?
C22 N1 C7 108.7(4) . . ?
C31 N1 Mn1 112.3(3) . . ?
C31 N1 C7 109.6(5) . . ?
C31 N1 C22 110.7(4) . . ?
C32 N2 Mn1 114.3(4) . . ?
C32 N2 C36 117.1(6) . . ?
C36 N2 Mn1 125.5(4) . . ?
O1 C1 C2 121.3(6) . . ?
O1 C1 C6 119.5(5) . . ?
C6 C1 C2 119.3(6) . . ?
C1 C2 C8 121.7(6) . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 C8 121.3(6) . . ?
C2 C3 H3A 117.9 . . ?
C4 C3 C2 124.1(6) . . ?
C4 C3 H3A 117.9 . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 C12 123.3(6) . . ?
C5 C4 C12 118.9(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 118.0(6) . . ?
C5 C6 C1 122.3(6) . . ?
C5 C6 C7 119.7(6) . . ?
N1 C7 C6 111.3(5) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C2 110.7(6) . . ?
C10 C8 C2 109.9(6) . . ?
C10 C8 C9 110.8(7) . . ?
C10 C8 C11 106.9(6) . . ?
C11 C8 C2 112.0(6) . . ?
C11 C8 C9 106.4(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C13 111.3(6) . . ?
C4 C12 C15 109.3(6) . . ?
C14 C12 C4 109.7(6) . . ?
C14 C12 C13 108.9(6) . . ?
C14 C12 C15 108.1(7) . . ?
C15 C12 C13 109.6(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 120.3(5) . . ?
O2 C16 C21 120.5(5) . . ?
C21 C16 C17 119.2(6) . . ?
C16 C17 C23 120.4(6) . . ?
C18 C17 C16 117.4(6) . . ?
C18 C17 C23 122.2(6) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.8(6) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 117.7(6) . . ?
C18 C19 C27 119.8(6) . . ?
C20 C19 C27 122.5(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 121.1(6) . . ?
C16 C21 C22 119.1(5) . . ?
C20 C21 C22 119.7(5) . . ?
N1 C22 C21 113.1(5) . . ?
N1 C22 H22A 109.0 . . ?
N1 C22 H22B 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C17 C23 C24 110.1(5) . . ?
C17 C23 C25 109.5(6) . . ?
C17 C23 C26 112.1(6) . . ?
C25 C23 C24 110.3(6) . . ?
C26 C23 C24 107.9(5) . . ?
C26 C23 C25 106.9(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 109.0(6) . . ?
C28 C27 C19 110.8(6) . . ?
C28 C27 C29 107.9(6) . . ?
C30 C27 C19 112.4(6) . . ?
C30 C27 C28 107.3(7) . . ?
C30 C27 C29 109.4(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.0 . . ?
N1 C31 H31B 109.0 . . ?
N1 C31 C32 112.8(5) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
N2 C32 C31 115.3(5) . . ?
N2 C32 C33 123.1(6) . . ?
C33 C32 C31 121.4(6) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(7) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.2(6) . . ?
C36 C35 H35 120.9 . . ?
N2 C36 C35 123.3(7) . . ?
N2 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H4A O4 H4B 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 132.8(5) . . . . ?
Mn1 O1 C1 C6 -46.5(8) . . . . ?
Mn1 O2 C16 C17 -146.7(5) . . . . ?
Mn1 O2 C16 C21 34.9(8) . . . . ?
Mn1 N1 C7 C6 -67.7(5) . . . . ?
Mn1 N1 C22 C21 66.4(6) . . . . ?
Mn1 N1 C31 C32 22.2(6) . . . . ?
Mn1 N2 C32 C31 26.2(6) . . . . ?
Mn1 N2 C32 C33 -158.8(5) . . . . ?
Mn1 N2 C36 C35 157.4(5) . . . . ?
Cl1 Mn1 O2 C16 157.8(5) . . . . ?
O1 C1 C2 C3 -175.0(6) . . . . ?
O1 C1 C2 C8 9.6(10) . . . . ?
O1 C1 C6 C5 175.1(6) . . . . ?
O1 C1 C6 C7 -2.8(9) . . . . ?
O2 C16 C17 C18 177.7(6) . . . . ?
O2 C16 C17 C23 -2.4(9) . . . . ?
O2 C16 C21 C20 -176.3(6) . . . . ?
O2 C16 C21 C22 1.9(9) . . . . ?
O3 Mn1 O2 C16 -109.5(5) . . . . ?
N1 Mn1 O2 C16 -16.9(5) . . . . ?
N1 C31 C32 N2 -32.6(7) . . . . ?
N1 C31 C32 C33 152.4(5) . . . . ?
N2 Mn1 O2 C16 60.2(5) . . . . ?
N2 C32 C33 C34 -1.2(9) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C1 C2 C8 C9 -65.5(8) . . . . ?
C1 C2 C8 C10 57.3(8) . . . . ?
C1 C2 C8 C11 175.9(6) . . . . ?
C1 C6 C7 N1 66.2(7) . . . . ?
C2 C1 C6 C5 -4.2(10) . . . . ?
C2 C1 C6 C7 177.9(6) . . . . ?
C2 C3 C4 C5 -2.7(10) . . . . ?
C2 C3 C4 C12 176.5(6) . . . . ?
C3 C2 C8 C9 119.4(7) . . . . ?
C3 C2 C8 C10 -117.9(7) . . . . ?
C3 C2 C8 C11 0.8(9) . . . . ?
C3 C4 C5 C6 2.9(9) . . . . ?
C3 C4 C12 C13 2.9(9) . . . . ?
C3 C4 C12 C14 123.4(7) . . . . ?
C3 C4 C12 C15 -118.3(7) . . . . ?
C4 C5 C6 C1 0.5(10) . . . . ?
C4 C5 C6 C7 178.3(6) . . . . ?
C5 C4 C12 C13 -177.9(6) . . . . ?
C5 C4 C12 C14 -57.4(8) . . . . ?
C5 C4 C12 C15 60.9(8) . . . . ?
C5 C6 C7 N1 -111.8(6) . . . . ?
C6 C1 C2 C3 4.3(9) . . . . ?
C6 C1 C2 C8 -171.1(6) . . . . ?
C7 N1 C22 C21 -178.1(5) . . . . ?
C7 N1 C31 C32 -95.8(6) . . . . ?
C8 C2 C3 C4 174.5(6) . . . . ?
C12 C4 C5 C6 -176.3(6) . . . . ?
C16 C17 C18 C19 -0.3(10) . . . . ?
C16 C17 C23 C24 61.7(8) . . . . ?
C16 C17 C23 C25 -59.8(8) . . . . ?
C16 C17 C23 C26 -178.2(6) . . . . ?
C16 C21 C22 N1 -56.0(8) . . . . ?
C17 C16 C21 C20 5.4(9) . . . . ?
C17 C16 C21 C22 -176.4(5) . . . . ?
C17 C18 C19 C20 3.3(10) . . . . ?
C17 C18 C19 C27 -177.5(6) . . . . ?
C18 C17 C23 C24 -118.5(7) . . . . ?
C18 C17 C23 C25 120.1(7) . . . . ?
C18 C17 C23 C26 1.7(9) . . . . ?
C18 C19 C20 C21 -1.9(10) . . . . ?
C18 C19 C27 C28 -60.3(9) . . . . ?
C18 C19 C27 C29 58.3(8) . . . . ?
C18 C19 C27 C30 179.7(7) . . . . ?
C19 C20 C21 C16 -2.4(9) . . . . ?
C19 C20 C21 C22 179.4(6) . . . . ?
C20 C19 C27 C28 119.0(8) . . . . ?
C20 C19 C27 C29 -122.5(7) . . . . ?
C20 C19 C27 C30 -1.1(10) . . . . ?
C20 C21 C22 N1 122.3(6) . . . . ?
C21 C16 C17 C18 -4.0(9) . . . . ?
C21 C16 C17 C23 175.9(6) . . . . ?
C22 N1 C7 C6 175.0(5) . . . . ?
C22 N1 C31 C32 144.3(5) . . . . ?
C23 C17 C18 C19 179.8(6) . . . . ?
C27 C19 C20 C21 178.9(6) . . . . ?
C31 N1 C7 C6 53.9(6) . . . . ?
C31 N1 C22 C21 -57.7(7) . . . . ?
C31 C32 C33 C34 173.4(6) . . . . ?
C32 N2 C36 C35 -1.3(9) . . . . ?
C32 C33 C34 C35 -0.9(9) . . . . ?
C33 C34 C35 C36 1.8(10) . . . . ?
C34 C35 C36 N2 -0.7(10) . . . . ?
C36 N2 C32 C31 -172.7(5) . . . . ?
C36 N2 C32 C33 2.3(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.802(6)
2 0.198(6)

_vrf_PLAT020_parg14              
;
RESPONSE: 
Weakly diffracting crystal. 
Rint only lightly higher than Rsigma (13%).
;
_vrf_PLAT051_parg14              
;
RESPONSE: 
Supplied values as calculated from SHELXL. CHECKCIF might have
problems calculating mu for Ga radiation.
;
_vrf_PLAT084_parg14              
;
RESPONSE: 
See above.
;
_vrf_PLAT341_parg14              
;
RESPONSE: 
Weakly diffracting crystal. 
Rsigma = 13%, 49% observed reflections.
;
_vrf_PLAT906_parg14              
;
RESPONSE: 
Weighing scheme was refined. HKLF 5 twin refinement.
K >> 1 only for weak reflections.
;
_vrf_RFACR01_parg14              
;
RESPONSE: 
Weakly diffracting crystal. 
Rsigma = 13%, 49% observed reflections.
;
####################################################################### 
# 
# 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_pargl9
_database_code_depnum_ccdc_archive 'CCDC 1426914'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H18 Cl5 Mn N2 O3'
_chemical_formula_sum            'C21 H18 Cl5 Mn N2 O3'
_chemical_formula_weight         578.56
_chemical_melting_point          ?
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'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.7413(7)
_cell_length_b                   13.0938(7)
_cell_length_c                   16.8087(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.589(2)
_cell_angle_gamma                90
_cell_volume                     2756.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.487
_cell_measurement_theta_min      3.529
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    8.556
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.4834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1136 before and 0.0633 after correction. The Ratio of minimum to maximum transmission is 0.6415. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
'X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Smart diffractometer equipped with an APEX II CCD Detector, an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 180.0 degree scan in 180 frames over three different parts of the reciprocal space'
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.659
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4930
_reflns_number_total             5371
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+4.3548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 C21-H3
 1.905305 with sigma of 0.02
 Mn1-H3
 2.697365 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C10(H10), C12(H12), C17(H17), C18(H18), C20(H20)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.66605(3) 0.87268(3) 0.23894(2) 0.01913(12) Uani 1 1 d D . . . .
Cl1 Cl 0.98495(5) 0.74541(6) 0.35952(4) 0.03567(17) Uani 1 1 d . . . . .
Cl2 Cl 0.85834(7) 0.36676(6) 0.25745(6) 0.0486(2) Uani 1 1 d . . . . .
Cl3 Cl 0.51927(5) 1.13604(4) 0.06808(3) 0.02281(14) Uani 1 1 d . . . . .
Cl4 Cl 0.13626(5) 0.94713(6) -0.00326(4) 0.03575(17) Uani 1 1 d . . . . .
Cl5 Cl 0.56787(6) 0.93675(6) 0.34458(4) 0.03573(17) Uani 1 1 d . . . . .
O1 O 0.75496(15) 0.79345(14) 0.31611(10) 0.0247(4) Uani 1 1 d . . . . .
O2 O 0.58485(14) 0.95522(14) 0.16108(11) 0.0234(4) Uani 1 1 d . . . . .
O3 O 0.78386(15) 0.98527(15) 0.25783(12) 0.0282(4) Uani 1 1 d D . . . .
H3 H 0.823(2) 0.9942(17) 0.3068(10) 0.042 Uiso 1 1 d DR . . . .
N1 N 0.56223(16) 0.74806(15) 0.19563(12) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.74629(17) 0.80356(16) 0.14508(12) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.7788(2) 0.6970(2) 0.30243(15) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.8838(2) 0.6610(2) 0.32039(17) 0.0287(6) Uani 1 1 d . . . . .
C3 C 0.9088(2) 0.5599(2) 0.30717(18) 0.0331(6) Uani 1 1 d . . . . .
H3A H 0.9804 0.5364 0.3206 0.040 Uiso 1 1 calc R . . . .
C4 C 0.8277(2) 0.4942(2) 0.27419(18) 0.0325(6) Uani 1 1 d . . . . .
C5 C 0.7232(2) 0.5264(2) 0.25476(16) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.6686 0.4802 0.2316 0.031 Uiso 1 1 calc R . . . .
C6 C 0.6986(2) 0.62743(19) 0.26942(15) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.5849(2) 0.66352(19) 0.25629(15) 0.0221(5) Uani 1 1 d . . . . .
H7A H 0.5371 0.6053 0.2377 0.026 Uiso 1 1 calc R . . . .
H7B H 0.5685 0.6874 0.3085 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4821(2) 0.95070(19) 0.12766(14) 0.0200(5) Uani 1 1 d . . . . .
C9 C 0.4371(2) 1.03247(19) 0.07817(14) 0.0209(5) Uani 1 1 d . . . . .
C10 C 0.3325(2) 1.0330(2) 0.03857(15) 0.0241(5) Uani 1 1 d . . . . .
H10 H 0.3045 1.0900 0.0066 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2693(2) 0.9498(2) 0.04608(16) 0.0259(5) Uani 1 1 d . . . . .
C12 C 0.3096(2) 0.8671(2) 0.09383(16) 0.0236(5) Uani 1 1 d . . . . .
H12 H 0.2652 0.8097 0.0977 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4140(2) 0.86733(19) 0.13587(15) 0.0212(5) Uani 1 1 d . . . . .
C14 C 0.4487(2) 0.7797(2) 0.19220(16) 0.0239(5) Uani 1 1 d . . . . .
H14A H 0.4389 0.7990 0.2473 0.029 Uiso 1 1 calc R . . . .
H14B H 0.4018 0.7204 0.1748 0.029 Uiso 1 1 calc R . . . .
C15 C 0.5770(2) 0.7134(2) 0.11445(15) 0.0224(5) Uani 1 1 d . . . . .
H15A H 0.5232 0.7473 0.0728 0.027 Uiso 1 1 calc R . . . .
H15B H 0.5642 0.6389 0.1100 0.027 Uiso 1 1 calc R . . . .
C16 C 0.6871(2) 0.73590(19) 0.09731(15) 0.0224(5) Uani 1 1 d . . . . .
C17 C 0.7206(2) 0.6917(2) 0.03103(16) 0.0293(6) Uani 1 1 d . . . . .
H17 H 0.6762 0.6446 -0.0026 0.035 Uiso 1 1 calc R . . . .
C18 C 0.8199(2) 0.7180(2) 0.01507(17) 0.0336(6) Uani 1 1 d . . . . .
H18 H 0.8447 0.6895 -0.0301 0.040 Uiso 1 1 calc R . . . .
C19 C 0.8830(2) 0.7866(2) 0.06604(19) 0.0330(6) Uani 1 1 d . . . . .
H19 H 0.946(3) 0.807(3) 0.055(2) 0.035(9) Uiso 1 1 d . . . . .
C20 C 0.8434(2) 0.8272(2) 0.13044(17) 0.0267(5) Uani 1 1 d . . . . .
H20 H 0.8865 0.8736 0.1657 0.032 Uiso 1 1 calc R . . . .
C21 C 0.7711(3) 1.0861(2) 0.2242(2) 0.0361(7) Uani 1 1 d D . . . .
H21A H 0.7510 1.0816 0.1652 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.8386 1.1236 0.2385 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.7151 1.1221 0.2459 0.054 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl5 2.4976(8) . ?
Mn1 O1 1.8714(18) . ?
Mn1 O2 1.8584(18) . ?
Mn1 O3 2.086(2) . ?
Mn1 N1 2.142(2) . ?
Mn1 N2 2.224(2) . ?
Cl1 C2 1.733(3) . ?
Cl2 C4 1.748(3) . ?
Cl3 C9 1.740(3) . ?
Cl4 C11 1.745(3) . ?
O1 C1 1.328(3) . ?
O2 C8 1.328(3) . ?
O3 H3 0.889(9) . ?
O3 C21 1.434(3) . ?
N1 C7 1.497(3) . ?
N1 C14 1.495(3) . ?
N1 C15 1.483(3) . ?
N2 C16 1.333(3) . ?
N2 C20 1.341(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.388(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.380(5) . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 C7 1.501(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.411(3) . ?
C8 C13 1.417(4) . ?
C9 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 C14 1.502(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(4) . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C19 H19 0.90(4) . ?
C19 C20 1.382(4) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 Cl5 90.68(6) . . ?
O1 Mn1 O3 87.67(8) . . ?
O1 Mn1 N1 94.05(8) . . ?
O1 Mn1 N2 88.13(8) . . ?
O2 Mn1 Cl5 91.07(6) . . ?
O2 Mn1 O1 176.65(8) . . ?
O2 Mn1 O3 89.32(8) . . ?
O2 Mn1 N1 88.54(8) . . ?
O2 Mn1 N2 90.35(8) . . ?
O3 Mn1 Cl5 95.44(6) . . ?
O3 Mn1 N1 166.45(8) . . ?
O3 Mn1 N2 89.07(8) . . ?
N1 Mn1 Cl5 97.98(6) . . ?
N1 Mn1 N2 77.56(8) . . ?
N2 Mn1 Cl5 175.28(6) . . ?
C1 O1 Mn1 122.37(16) . . ?
C8 O2 Mn1 130.55(16) . . ?
Mn1 O3 H3 120.1(14) . . ?
C21 O3 Mn1 124.38(17) . . ?
C21 O3 H3 104.3(13) . . ?
C7 N1 Mn1 107.58(15) . . ?
C14 N1 Mn1 109.56(15) . . ?
C14 N1 C7 107.17(19) . . ?
C15 N1 Mn1 111.76(15) . . ?
C15 N1 C7 111.06(19) . . ?
C15 N1 C14 109.58(19) . . ?
C16 N2 Mn1 114.53(17) . . ?
C16 N2 C20 118.8(2) . . ?
C20 N2 Mn1 126.57(18) . . ?
O1 C1 C2 121.6(2) . . ?
O1 C1 C6 120.8(2) . . ?
C2 C1 C6 117.6(2) . . ?
C1 C2 Cl1 118.8(2) . . ?
C3 C2 Cl1 119.5(2) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 Cl2 119.1(2) . . ?
C5 C4 Cl2 119.2(2) . . ?
C5 C4 C3 121.6(3) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C7 117.8(2) . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 C7 121.1(2) . . ?
N1 C7 C6 113.2(2) . . ?
N1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
O2 C8 C9 118.5(2) . . ?
O2 C8 C13 124.5(2) . . ?
C9 C8 C13 116.9(2) . . ?
C8 C9 Cl3 117.6(2) . . ?
C10 C9 Cl3 119.68(19) . . ?
C10 C9 C8 122.8(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 Cl4 120.5(2) . . ?
C10 C11 C12 120.6(2) . . ?
C12 C11 Cl4 118.9(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C14 122.4(2) . . ?
C12 C13 C8 119.9(2) . . ?
C12 C13 C14 117.6(2) . . ?
N1 C14 C13 114.0(2) . . ?
N1 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N1 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
N1 C15 C16 113.3(2) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N2 C16 C15 117.2(2) . . ?
N2 C16 C17 122.5(3) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120(2) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 H19 121(2) . . ?
N2 C20 C19 122.5(3) . . ?
N2 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Mn1 O1 C1 C2 132.9(2) . . . . ?
Mn1 O1 C1 C6 -47.3(3) . . . . ?
Mn1 O2 C8 C9 170.84(17) . . . . ?
Mn1 O2 C8 C13 -11.4(4) . . . . ?
Mn1 N1 C7 C6 -59.3(2) . . . . ?
Mn1 N1 C14 C13 61.4(2) . . . . ?
Mn1 N1 C15 C16 26.0(2) . . . . ?
Mn1 N2 C16 C15 -1.7(3) . . . . ?
Mn1 N2 C16 C17 174.3(2) . . . . ?
Mn1 N2 C20 C19 -174.1(2) . . . . ?
Cl1 C2 C3 C4 -178.5(2) . . . . ?
Cl2 C4 C5 C6 178.9(2) . . . . ?
Cl3 C9 C10 C11 178.9(2) . . . . ?
Cl4 C11 C12 C13 -178.2(2) . . . . ?
Cl5 Mn1 O1 C1 134.89(19) . . . . ?
Cl5 Mn1 O2 C8 -68.4(2) . . . . ?
O1 C1 C2 Cl1 -1.3(3) . . . . ?
O1 C1 C2 C3 179.1(2) . . . . ?
O1 C1 C6 C5 179.8(2) . . . . ?
O1 C1 C6 C7 -4.6(3) . . . . ?
O2 C8 C9 Cl3 -2.6(3) . . . . ?
O2 C8 C9 C10 177.5(2) . . . . ?
O2 C8 C13 C12 -175.5(2) . . . . ?
O2 C8 C13 C14 7.6(4) . . . . ?
O3 Mn1 O1 C1 -129.7(2) . . . . ?
O3 Mn1 O2 C8 -163.8(2) . . . . ?
N1 Mn1 O1 C1 36.8(2) . . . . ?
N1 Mn1 O2 C8 29.6(2) . . . . ?
N1 C15 C16 N2 -16.1(3) . . . . ?
N1 C15 C16 C17 167.8(2) . . . . ?
N2 Mn1 O1 C1 -40.5(2) . . . . ?
N2 Mn1 O2 C8 107.1(2) . . . . ?
N2 C16 C17 C18 1.1(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C6 C7 N1 63.8(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C2 C1 C6 C7 175.2(2) . . . . ?
C2 C3 C4 Cl2 -179.9(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C6 C7 -174.4(2) . . . . ?
C5 C6 C7 N1 -120.6(3) . . . . ?
C6 C1 C2 Cl1 178.89(19) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C7 N1 C14 C13 177.8(2) . . . . ?
C7 N1 C15 C16 -94.2(2) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C8 C13 C14 N1 -38.2(3) . . . . ?
C9 C8 C13 C12 2.3(3) . . . . ?
C9 C8 C13 C14 -174.6(2) . . . . ?
C9 C10 C11 Cl4 -179.85(19) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C8 -2.7(4) . . . . ?
C11 C12 C13 C14 174.4(2) . . . . ?
C12 C13 C14 N1 144.7(2) . . . . ?
C13 C8 C9 Cl3 179.46(18) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C14 N1 C7 C6 -177.0(2) . . . . ?
C14 N1 C15 C16 147.6(2) . . . . ?
C15 N1 C7 C6 63.3(3) . . . . ?
C15 N1 C14 C13 -61.6(3) . . . . ?
C15 C16 C17 C18 176.9(2) . . . . ?
C16 N2 C20 C19 2.2(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 N2 -0.6(4) . . . . ?
C20 N2 C16 C15 -178.4(2) . . . . ?
C20 N2 C16 C17 -2.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.087 0.000 0.500 319.9 81.9 ?
2 -0.410 0.500 0.000 319.9 81.9 ?

_olex2_submission_special_instructions 'No special instructions were received'


_vrf_PLAT420_pargl9              
;
RESPONSE
Two co-crystallized methanol molecules were found in the difference
Fourier map, one of which showed hydrogen binding to 
the coordinated methanol group. 
Since one solvent molecules was too disordered to be correctly modeled,
both were eliminated using OLEX/mask 
(82 electrons found, 72 electrons expected for 2 MeOH).
;

