# Electronic Supplementary Material (ESI) for MedChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_112
_database_code_depnum_ccdc_archive 'CCDC 1442662'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H24 N6 O6 Zn'
_chemical_formula_sum            'C25 H24 N6 O6 Zn'
_chemical_formula_weight         569.90

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   11.9747(9)
_cell_length_b                   15.8152(6)
_cell_length_c                   14.1457(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.424(9)
_cell_angle_gamma                90
_cell_volume                     2439.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1259
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8430
_cell_measurement_theta_min      3.1800
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.5518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_colour            brown
_exptl_crystal_description       block
_exptl_crystal_F_000             1177.7593
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3510
_diffrn_reflns_theta_full        26.3684
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.16
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00   24.00   1.0000    1.7300
omega____ theta____ kappa____ phi______ frames
    -      -18.6266  -19.0000  120.0000 116

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00   60.00   1.0000    1.7300
omega____ theta____ kappa____ phi______ frames
    -       18.7048   57.0000   30.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0252345000
_diffrn_orient_matrix_UB_12      -0.0286371000
_diffrn_orient_matrix_UB_13      -0.0244884000
_diffrn_orient_matrix_UB_21      0.0112951000
_diffrn_orient_matrix_UB_22      0.0340525000
_diffrn_orient_matrix_UB_23      -0.0274800000
_diffrn_orient_matrix_UB_31      0.0589003000
_diffrn_orient_matrix_UB_32      0.0057263000
_diffrn_orient_matrix_UB_33      0.0409592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1680
_reflns_number_total             2103
_reflns_odcompleteness_completeness 83.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.5885
_refine_diff_density_min         -0.8209
_refine_diff_density_rms         0.1908
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             6.4400
_refine_ls_goodness_of_fit_ref   1.0081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.0081
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0923P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1467
_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
2.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C10(H10), C16(H16), C4(H4), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5 0.12071(3) 0.75 0.0493(3) Uani 1.000000 2 S T P
O4 O 0.4525(3) 0.02736(16) 0.8228(2) 0.0705(8) Uani 1.000000 1 . . .
O5 O 0.3699(2) 0.0058(2) 0.9300(3) 0.0946(12) Uani 1.000000 1 . . .
O6 O 0.4202(3) 0.13152(18) 0.9030(3) 0.0741(9) Uani 1.000000 1 . . .
N2 N 0.5 0.2504(2) 0.75 0.0346(8) Uani 1.000000 2 S T P
N3 N 0.3139(3) 0.15346(17) 0.6502(2) 0.0473(7) Uani 1.000000 1 . . .
N5 N 0.4123(3) 0.0549(2) 0.8881(3) 0.0533(8) Uani 1.000000 1 . . .
N6 N 0.5 0.7854(2) 0.75 0.0480(10) Uani 1.000000 2 S T P
C3 C 0.2882(3) 0.23662(19) 0.6421(2) 0.0375(7) Uani 1.000000 1 . . .
C4 C 0.1702(3) 0.2661(2) 0.5831(3) 0.0414(8) Uani 1.000000 1 . . .
H4 H 0.1535(3) 0.3237(2) 0.5782(3) 0.0497(9) Uiso 1.000000 1 R . .
C5 C 0.0787(3) 0.2087(2) 0.5322(3) 0.0490(9) Uani 1.000000 1 . . .
H5 H -0.0004(3) 0.2273(2) 0.4914(3) 0.0588(10) Uiso 1.000000 1 R . .
C6 C 0.1051(4) 0.1232(2) 0.5419(3) 0.0539(10) Uani 1.000000 1 . . .
H6 H 0.0441(4) 0.0833(2) 0.5092(3) 0.0647(12) Uiso 1.000000 1 R . .
C7 C 0.2226(4) 0.0987(2) 0.6006(3) 0.0596(11) Uani 1.000000 1 . . .
H7 H 0.2406(4) 0.0412(2) 0.6066(3) 0.0715(13) Uiso 1.000000 1 R . .
C8 C 0.3953(3) 0.29236(19) 0.6982(2) 0.0354(7) Uani 1.000000 1 . . .
C10 C 0.4074(3) 0.56467(19) 0.6729(3) 0.0397(7) Uani 1.000000 1 . . .
H10 H 0.3441(3) 0.53598(19) 0.6205(3) 0.0476(9) Uiso 1.000000 1 R . .
C11 C 0.3924(3) 0.37968(17) 0.6978(3) 0.0348(8) Uani 1.000000 1 . . .
H11 H 0.3185(3) 0.40791(17) 0.6626(3) 0.0418(9) Uiso 1.000000 1 R . .
C12 C 0.5 0.4256(3) 0.75 0.0335(9) Uani 1.000000 2 S T P
C13 C 0.5 0.5183(2) 0.75 0.0336(10) Uani 1.000000 2 S T P
C15 C 0.5 0.6983(3) 0.75 0.0400(11) Uani 1.000000 2 S T P
C16 C 0.4077(3) 0.6522(2) 0.6726(3) 0.0417(8) Uani 1.000000 1 . . .
H16 H 0.3450(3) 0.6809(2) 0.6198(3) 0.0501(9) Uiso 1.000000 1 R . .
C17 C 0.4171(3) 0.8330(2) 0.6582(3) 0.0533(9) Uani 1.000000 1 . . .
H17a H 0.4552(3) 0.8863(2) 0.6550(3) 0.0639(11) Uiso 1.000000 1 R . .
H17b H 0.4051(3) 0.8011(2) 0.5962(3) 0.0639(11) Uiso 1.000000 1 R . .
C18 C 0.2934(3) 0.8502(3) 0.6597(3) 0.0652(11) Uani 1.000000 1 . . .
H18a H 0.2416(10) 0.8786(17) 0.5968(11) 0.0978(16) Uiso 1.000000 1 GR . .
H18b H 0.2562(13) 0.7977(3) 0.665(2) 0.0978(16) Uiso 1.000000 1 GR . .
H18c H 0.3042(4) 0.8853(16) 0.7182(13) 0.0978(16) Uiso 1.000000 1 GR . .


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
Zn1 O4 2.012(3) . ?
Zn1 O4 2.012(3) 2_656 ?
Zn1 N2 2.051(3) . ?
Zn1 N3 2.151(3) . ?
Zn1 N3 2.151(3) 2_656 ?
O4 N5 1.281(4) . ?
O5 N5 1.209(4) . ?
O6 N5 1.227(4) . ?
N2 C8 1.337(3) . ?
N2 C8 1.337(3) 2_656 ?
N3 C3 1.345(4) . ?
N3 C7 1.342(5) . ?
N6 C15 1.378(5) . ?
N6 C17 1.473(4) 2_656 ?
N6 C17 1.473(4) . ?
C3 C4 1.391(4) . ?
C3 C8 1.487(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(6) . ?
C7 H7 0.9300 . ?
C8 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C10 C13 1.399(4) 2_656 ?
C10 C16 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(4) . ?
C12 C13 1.467(5) . ?
C15 C16 1.397(4) . ?
C15 C16 1.397(4) 2_656 ?
C16 H16 0.9300 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 C18 1.514(5) . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O4 85.59(17) 2_656 . ?
N2 Zn1 O4 137.20(9) . . ?
N2 Zn1 O4 137.20(9) . 2_656 ?
N3 Zn1 O4 106.04(11) 2_656 . ?
N3 Zn1 O4 94.42(11) . . ?
N3 Zn1 O4 106.04(11) . 2_656 ?
N3 Zn1 O4 94.42(11) 2_656 2_656 ?
N3 Zn1 N2 76.07(7) . . ?
N3 Zn1 N2 76.07(7) 2_656 . ?
N3 Zn1 N3 152.13(15) 2_656 . ?
N5 O4 Zn1 112.9(2) . . ?
C8 N2 Zn1 119.74(18) . . ?
C8 N2 Zn1 119.74(18) 2_656 . ?
C8 N2 C8 120.5(4) 2_656 . ?
C3 N3 Zn1 115.5(2) . . ?
C7 N3 Zn1 125.9(3) . . ?
C7 N3 C3 118.6(3) . . ?
O5 N5 O4 119.6(4) . . ?
O6 N5 O4 115.8(3) . . ?
O6 N5 O5 124.6(4) . . ?
C17 N6 C15 120.68(18) 2_656 . ?
C17 N6 C15 120.68(18) . . ?
C17 N6 C17 118.6(4) . 2_656 ?
C4 C3 N3 121.2(3) . . ?
C8 C3 N3 114.7(3) . . ?
C8 C3 C4 124.0(3) . . ?
H4 C4 C3 120.49(18) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5(2) . . ?
H5 C5 C4 120.2(2) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2(2) . . ?
H6 C6 C5 120.8(2) . . ?
C7 C6 C5 118.3(3) . . ?
C7 C6 H6 120.8(2) . . ?
C6 C7 N3 123.3(3) . . ?
H7 C7 N3 118.4(2) . . ?
H7 C7 C6 118.4(2) . . ?
C3 C8 N2 113.9(3) . . ?
C11 C8 N2 121.0(3) . . ?
C11 C8 C3 125.1(3) . . ?
C13 C10 H10 119.20(19) 2_656 . ?
C16 C10 H10 119.20(18) . . ?
C16 C10 C13 121.6(3) . 2_656 ?
H11 C11 C8 119.94(18) . . ?
C12 C11 C8 120.1(3) . . ?
C12 C11 H11 119.94(19) . . ?
C11 C12 C11 117.2(4) 2_656 . ?
C13 C12 C11 121.38(19) . . ?
C13 C12 C11 121.38(19) . 2_656 ?
C10 C13 C10 116.8(4) . 2_656 ?
C12 C13 C10 121.59(19) . . ?
C12 C13 C10 121.59(19) . 2_656 ?
C16 C15 N6 121.5(2) . . ?
C16 C15 N6 121.5(2) 2_656 . ?
C16 C15 C16 117.0(4) . 2_656 ?
C15 C16 C10 121.5(3) 2_656 . ?
H16 C16 C10 119.27(19) . . ?
H16 C16 C15 119.3(2) . 2_656 ?
H17a C17 N6 109.04(17) . 2_656 ?
H17b C17 N6 109.04(18) . 2_656 ?
H17b C17 H17a 107.8 . . ?
C18 C17 N6 112.7(3) . 2_656 ?
C18 C17 H17a 109.0(2) . . ?
C18 C17 H17b 109.0(2) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_47
_database_code_depnum_ccdc_archive 'CCDC 1442672'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H48 Mn N8, 2(Cl O4)'
_chemical_formula_sum            'C50 H48 Cl2 Mn N8 O8'
_chemical_formula_weight         1014.83

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   19.0394(4)
_cell_length_b                   15.1400(4)
_cell_length_c                   17.3328(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.185(2)
_cell_angle_gamma                90
_cell_volume                     4746.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3390
_cell_measurement_theta_min      3.5100
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_colour            brown
_exptl_crystal_description       block
_exptl_crystal_F_000             2111.4713
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24898
_diffrn_reflns_theta_full        26.3715
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -44.00   54.00   1.0000   34.3150
omega____ theta____ kappa____ phi______ frames
    -      -18.6266   38.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   46.00   1.0000   34.3150
omega____ theta____ kappa____ phi______ frames
    -       18.7048  -99.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   61.00   1.0000   34.3150
omega____ theta____ kappa____ phi______ frames
    -       18.7048  -99.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00    4.00   1.0000   34.3150
omega____ theta____ kappa____ phi______ frames
    -      -18.6266  -77.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega  -74.00  -49.00   1.0000   34.3150
omega____ theta____ kappa____ phi______ frames
    -      -18.6266 -178.0000    0.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0329017000
_diffrn_orient_matrix_UB_12      -0.0238733000
_diffrn_orient_matrix_UB_13      -0.0033270000
_diffrn_orient_matrix_UB_21      -0.0198512000
_diffrn_orient_matrix_UB_22      0.0402346000
_diffrn_orient_matrix_UB_23      -0.0040196000
_diffrn_orient_matrix_UB_31      -0.0079427000
_diffrn_orient_matrix_UB_32      -0.0018699000
_diffrn_orient_matrix_UB_33      -0.0427659000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6918
_reflns_number_total             9698
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.0016
_refine_diff_density_min         -0.7871
_refine_diff_density_rms         0.0872
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             6.9831
_refine_ls_goodness_of_fit_ref   1.0801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.0801
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1084P)²+4.7477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2230
_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
2.a Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b), C47(H47a,H47b), C22(H22a,H22b), C51(H51a,H51b)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C21(H21), C32(H32), C9(H9), C46(H46), C20(H20), C7(H7), C43(H43),
 C45(H45), C17(H17), C29(H29), C37(H37), C42(H42), C18(H18), C40(H40), C26(H26),
  C39(H39), C28(H28), C4(H4), C27(H27), C38(H38), C14(H14), C2(H2), C15(H15),
 C12(H12), C13(H13), C1(H1), C3(H3)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C50(H50a,H50b,H50c), C52(H52a,H52b,H52c), C25(H25a,H25b,
 H25c)
;
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_refinement_flags_posn
Mn1 Mn 0.26967(3) 0.62500(4) 0.23660(3) 0.04505(19) Uani 1.000000 .
N1 N 0.22490(16) 0.4922(2) 0.1860(2) 0.0503(7) Uani 1.000000 .
N2 N 0.14888(14) 0.62850(19) 0.20653(17) 0.0403(6) Uani 1.000000 .
N3 N 0.23726(15) 0.7653(2) 0.24974(18) 0.0467(7) Uani 1.000000 .
N4 N -0.31441(16) 0.6785(3) 0.1028(2) 0.0590(9) Uani 1.000000 .
N5 N 0.29966(16) 0.6051(2) 0.37396(19) 0.0478(7) Uani 1.000000 .
N6 N 0.39033(14) 0.61908(19) 0.28722(17) 0.0392(6) Uani 1.000000 .
N7 N 0.31542(15) 0.6470(2) 0.13386(18) 0.0494(8) Uani 1.000000 .
N8 N 0.85718(16) 0.6069(3) 0.4741(2) 0.0630(10) Uani 1.000000 .
C1 C 0.2668(2) 0.4259(3) 0.1731(3) 0.0625(11) Uani 1.000000 .
H1 H 0.3176(2) 0.4346(3) 0.1873(3) 0.0750(13) Uiso 1.000000 R
C2 C 0.2390(3) 0.3463(3) 0.1403(3) 0.0641(11) Uani 1.000000 .
H2 H 0.2701(3) 0.3016(3) 0.1337(3) 0.0769(13) Uiso 1.000000 R
C3 C 0.1634(3) 0.3342(3) 0.1174(3) 0.0631(11) Uani 1.000000 .
H3 H 0.1425(3) 0.2810(3) 0.0944(3) 0.0757(13) Uiso 1.000000 R
C4 C 0.1193(2) 0.4017(3) 0.1289(3) 0.0562(10) Uani 1.000000 .
H4 H 0.0683(2) 0.3945(3) 0.1134(3) 0.0675(12) Uiso 1.000000 R
C5 C 0.15086(18) 0.4802(2) 0.1635(2) 0.0438(8) Uani 1.000000 .
C6 C 0.10789(17) 0.5574(2) 0.1768(2) 0.0412(7) Uani 1.000000 .
C7 C 0.03136(18) 0.5576(3) 0.1600(2) 0.0451(8) Uani 1.000000 .
H7 H 0.00367(18) 0.5077(3) 0.1386(2) 0.0541(10) Uiso 1.000000 R
C8 C -0.00317(18) 0.6337(2) 0.1758(2) 0.0421(8) Uani 1.000000 .
C9 C 0.04097(17) 0.7065(2) 0.2070(2) 0.0434(8) Uani 1.000000 .
H9 H 0.01969(17) 0.7580(2) 0.2187(2) 0.0520(9) Uiso 1.000000 R
C10 C 0.11649(17) 0.7027(2) 0.2206(2) 0.0403(7) Uani 1.000000 .
C11 C 0.16685(18) 0.7796(2) 0.2476(2) 0.0423(8) Uani 1.000000 .
C12 C 0.1442(2) 0.8603(3) 0.2682(3) 0.0557(10) Uani 1.000000 .
H12 H 0.0957(2) 0.8684(3) 0.2679(3) 0.0669(12) Uiso 1.000000 R
C13 C 0.1943(3) 0.9289(3) 0.2893(3) 0.0659(11) Uani 1.000000 .
H13 H 0.1798(3) 0.9840(3) 0.3026(3) 0.0791(14) Uiso 1.000000 R
C14 C 0.2659(2) 0.9147(3) 0.2903(3) 0.0598(10) Uani 1.000000 .
H14 H 0.3007(2) 0.9599(3) 0.3041(3) 0.0717(12) Uiso 1.000000 R
C15 C 0.2848(2) 0.8328(3) 0.2707(2) 0.0569(10) Uani 1.000000 .
H15 H 0.3334(2) 0.8234(3) 0.2719(2) 0.0682(12) Uiso 1.000000 R
C16 C -0.08408(18) 0.6390(2) 0.1594(2) 0.0432(8) Uani 1.000000 .
C17 C -0.13338(19) 0.6001(3) 0.0918(2) 0.0484(9) Uani 1.000000 .
H17 H -0.11534(19) 0.5647(3) 0.0584(2) 0.0581(10) Uiso 1.000000 R
C18 C -0.20905(19) 0.6127(3) 0.0726(2) 0.0489(9) Uani 1.000000 .
H18 H -0.24045(19) 0.5869(3) 0.0259(2) 0.0587(11) Uiso 1.000000 R
C19 C -0.23916(18) 0.6633(3) 0.1217(2) 0.0471(9) Uani 1.000000 .
C20 C -0.18869(19) 0.7005(3) 0.1911(2) 0.0531(10) Uani 1.000000 .
H20 H -0.20639(19) 0.7336(3) 0.2263(2) 0.0637(11) Uiso 1.000000 R
C21 C -0.11357(18) 0.6892(3) 0.2085(2) 0.0508(9) Uani 1.000000 .
H21 H -0.08181(18) 0.7161(3) 0.2545(2) 0.0609(11) Uiso 1.000000 R
C22 C -0.3662(2) 0.6456(3) 0.0266(3) 0.0635(12) Uani 1.000000 .
H22a H -0.4096(2) 0.6832(3) 0.0112(3) 0.0762(14) Uiso 1.000000 R
H22b H -0.3430(2) 0.6496(3) -0.0158(3) 0.0762(14) Uiso 1.000000 R
C23 C -0.3900(3) 0.5522(4) 0.0319(4) 0.108(2) Uani 1.000000 .
H23a H -0.420(2) 0.5328(12) -0.0206(7) 0.162(3) Uiso 1.000000 GR
H23b H -0.3472(3) 0.5149(7) 0.050(3) 0.162(3) Uiso 1.000000 GR
H23c H -0.418(2) 0.5488(7) 0.070(2) 0.162(3) Uiso 1.000000 GR
C24 C -0.3469(2) 0.7120(5) 0.1620(3) 0.090(2) Uani 1.000000 .
H24a H -0.3880(2) 0.6742(5) 0.1618(3) 0.108(2) Uiso 1.000000 R
H24b H -0.3104(2) 0.7076(5) 0.2153(3) 0.108(2) Uiso 1.000000 R
C25 C -0.3734(4) 0.8030(6) 0.1497(4) 0.138(3) Uani 1.000000 .
H25a H -0.411(3) 0.8082(12) 0.0977(18) 0.208(5) Uiso 1.000000 GR
H25b H -0.394(4) 0.8191(16) 0.192(2) 0.208(5) Uiso 1.000000 GR
H25c H -0.3329(8) 0.8417(8) 0.152(4) 0.208(5) Uiso 1.000000 GR
C26 C 0.2511(2) 0.6053(3) 0.4160(3) 0.0569(10) Uani 1.000000 .
H26 H 0.2010(2) 0.6079(3) 0.3872(3) 0.0683(12) Uiso 1.000000 R
C27 C 0.2716(2) 0.6020(3) 0.4988(3) 0.0612(11) Uani 1.000000 .
H27 H 0.2360(2) 0.6015(3) 0.5254(3) 0.0734(13) Uiso 1.000000 R
C28 C 0.3450(3) 0.5993(3) 0.5421(3) 0.0606(10) Uani 1.000000 .
H28 H 0.3603(3) 0.5974(3) 0.5985(3) 0.0727(13) Uiso 1.000000 R
C29 C 0.3962(2) 0.5993(3) 0.5007(2) 0.0528(9) Uani 1.000000 .
H29 H 0.4464(2) 0.5971(3) 0.5291(2) 0.0634(11) Uiso 1.000000 R
C30 C 0.37233(18) 0.6028(2) 0.4165(2) 0.0418(8) Uani 1.000000 .
C31 C 0.42349(18) 0.6079(2) 0.3670(2) 0.0400(7) Uani 1.000000 .
C32 C 0.49949(18) 0.6037(2) 0.3994(2) 0.0435(8) Uani 1.000000 .
H32 H 0.52123(18) 0.5949(2) 0.4549(2) 0.0522(9) Uiso 1.000000 R
C33 C 0.54366(17) 0.6124(2) 0.3491(2) 0.0412(8) Uani 1.000000 .
C34 C 0.50755(18) 0.6242(2) 0.2669(2) 0.0442(8) Uani 1.000000 .
H34 H 0.53502(18) 0.6299(2) 0.2313(2) 0.0530(10) Uiso 1.000000 R
C35 C 0.43152(17) 0.6275(2) 0.2374(2) 0.0389(7) Uani 1.000000 .
C36 C 0.38936(18) 0.6429(2) 0.1509(2) 0.0423(8) Uani 1.000000 .
C37 C 0.4216(2) 0.6536(3) 0.0905(2) 0.0584(10) Uani 1.000000 .
H37 H 0.4727(2) 0.6504(3) 0.1030(2) 0.0701(12) Uiso 1.000000 R
C38 C 0.3784(2) 0.6689(3) 0.0116(2) 0.0609(11) Uani 1.000000 .
H38 H 0.3998(2) 0.6763(3) -0.0294(2) 0.0730(13) Uiso 1.000000 R
C39 C 0.3027(2) 0.6731(3) -0.0053(2) 0.0611(11) Uani 1.000000 .
H39 H 0.2720(2) 0.6835(3) -0.0578(2) 0.0734(13) Uiso 1.000000 R
C40 C 0.2741(2) 0.6617(3) 0.0570(2) 0.0616(11) Uani 1.000000 .
H40 H 0.2230(2) 0.6643(3) 0.0453(2) 0.0740(13) Uiso 1.000000 R
C41 C 0.62497(18) 0.6105(2) 0.3814(2) 0.0430(8) Uani 1.000000 .
C42 C 0.6623(2) 0.6427(3) 0.4582(2) 0.0518(9) Uani 1.000000 .
H42 H 0.6351(2) 0.6653(3) 0.4899(2) 0.0621(11) Uiso 1.000000 R
C43 C 0.73831(19) 0.6421(3) 0.4892(2) 0.0524(10) Uani 1.000000 .
H43 H 0.76119(19) 0.6651(3) 0.5407(2) 0.0629(11) Uiso 1.000000 R
C44 C 0.78163(18) 0.6077(3) 0.4443(2) 0.0475(9) Uani 1.000000 .
C45 C 0.74345(18) 0.5749(3) 0.3667(2) 0.0507(9) Uani 1.000000 .
H45 H 0.77021(18) 0.5515(3) 0.3349(2) 0.0608(11) Uiso 1.000000 R
C46 C 0.66754(18) 0.5765(3) 0.3366(2) 0.0484(9) Uani 1.000000 .
H46 H 0.64423(18) 0.5542(3) 0.2849(2) 0.0580(10) Uiso 1.000000 R
C47 C 0.8964(2) 0.6389(3) 0.5558(3) 0.0659(12) Uani 1.000000 .
H47a H 0.9465(2) 0.6542(3) 0.5580(3) 0.0791(14) Uiso 1.000000 R
H47b H 0.8726(2) 0.6926(3) 0.5652(3) 0.0791(14) Uiso 1.000000 R
C50 C 0.9001(3) 0.5757(4) 0.6231(3) 0.0847(15) Uani 1.000000 .
H50a H 0.926(2) 0.6024(11) 0.6741(4) 0.127(2) Uiso 1.000000 GR
H50b H 0.8509(3) 0.561(2) 0.6225(16) 0.127(2) Uiso 1.000000 GR
H50c H 0.925(2) 0.5230(12) 0.6158(14) 0.127(2) Uiso 1.000000 GR
C51 C 0.9017(2) 0.5670(5) 0.4266(4) 0.0963(19) Uani 1.000000 .
H51a H 0.8815(2) 0.5853(5) 0.3703(4) 0.116(2) Uiso 1.000000 R
H51b H 0.9520(2) 0.5888(5) 0.4471(4) 0.116(2) Uiso 1.000000 R
C52 C 0.9025(3) 0.4715(5) 0.4305(4) 0.103(2) Uani 1.000000 .
H52a H 0.8527(4) 0.4496(5) 0.411(3) 0.155(3) Uiso 1.000000 GR
H52b H 0.931(2) 0.4486(5) 0.398(2) 0.155(3) Uiso 1.000000 GR
H52c H 0.925(3) 0.4530(5) 0.4858(6) 0.155(3) Uiso 1.000000 GR
Cl1 Cl 0.06822(6) 0.77991(11) 0.44927(9) 0.0816(4) Uani 1.000000 .
O1 O 0.0078(4) 0.7595(8) 0.3955(8) 0.339(9) Uani 1.000000 .
O2 O 0.0579(11) 0.7631(7) 0.5133(7) 0.410(11) Uani 1.000000 .
O3 O 0.1244(3) 0.7338(5) 0.4341(5) 0.182(3) Uani 1.000000 .
O4 O 0.0816(4) 0.8678(4) 0.4498(7) 0.220(4) Uani 1.000000 .
Cl2 Cl 0.49153(6) 0.62180(8) 0.80680(8) 0.0686(3) Uani 1.000000 .
O5 O 0.5656(2) 0.6106(5) 0.8218(3) 0.175(3) Uani 1.000000 .
O6 O 0.4779(2) 0.6837(3) 0.8628(3) 0.0995(12) Uani 1.000000 .
O7 O 0.4578(3) 0.5427(3) 0.8219(4) 0.1383(19) Uani 1.000000 .
O8 O 0.4558(3) 0.6507(4) 0.7274(3) 0.1314(18) Uani 1.000000 .


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 N1 2.252(3) . ?
Mn1 N2 2.194(3) . ?
Mn1 N3 2.244(3) . ?
Mn1 N5 2.288(3) . ?
Mn1 N6 2.190(3) . ?
Mn1 N7 2.238(3) . ?
N1 C1 1.343(5) . ?
N1 C5 1.352(4) . ?
N2 C6 1.336(4) . ?
N2 C10 1.340(4) . ?
N3 C11 1.347(4) . ?
N3 C15 1.338(5) . ?
N4 C19 1.386(4) . ?
N4 C22 1.467(5) . ?
N4 C24 1.444(6) . ?
N5 C26 1.343(5) . ?
N5 C30 1.350(4) . ?
N6 C31 1.339(4) . ?
N6 C35 1.342(4) . ?
N7 C36 1.346(4) . ?
N7 C40 1.339(5) . ?
N8 C44 1.368(4) . ?
N8 C47 1.462(5) . ?
N8 C51 1.482(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C5 C6 1.484(5) . ?
C6 C7 1.394(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(5) . ?
C8 C9 1.389(5) . ?
C8 C16 1.479(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 C11 1.488(5) . ?
C11 C12 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 C21 1.384(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(6) . ?
C19 C20 1.402(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9300 . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C22 C23 1.497(7) . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C24 C25 1.460(10) . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.367(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C30 C31 1.488(5) . ?
C31 C32 1.381(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(5) . ?
C33 C34 1.387(5) . ?
C33 C41 1.473(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(4) . ?
C35 C36 1.481(5) . ?
C36 C37 1.379(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(5) . ?
C41 C46 1.386(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.398(5) . ?
C44 C45 1.406(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.375(5) . ?
C46 H46 0.9300 . ?
C47 H47a 0.9700 . ?
C47 H47b 0.9700 . ?
C47 C50 1.493(7) . ?
C50 H50a 0.9600 . ?
C50 H50b 0.9600 . ?
C50 H50c 0.9600 . ?
C51 H51a 0.9700 . ?
C51 H51b 0.9700 . ?
C51 C52 1.447(9) . ?
C52 H52a 0.9600 . ?
C52 H52b 0.9600 . ?
C52 H52c 0.9600 . ?
Cl1 O1 1.272(6) . ?
Cl1 O2 1.212(7) . ?
Cl1 O3 1.370(5) . ?
Cl1 O4 1.354(6) . ?
Cl2 O5 1.362(4) . ?
Cl2 O6 1.431(4) . ?
Cl2 O7 1.421(5) . ?
Cl2 O8 1.401(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn1 N1 71.81(10) . . ?
N3 Mn1 N1 143.35(10) . . ?
N3 Mn1 N2 72.55(10) . . ?
N5 Mn1 N1 103.22(12) . . ?
N5 Mn1 N2 98.80(11) . . ?
N5 Mn1 N3 90.37(11) . . ?
N6 Mn1 N1 109.98(11) . . ?
N6 Mn1 N2 170.61(11) . . ?
N6 Mn1 N3 106.59(10) . . ?
N6 Mn1 N5 71.82(10) . . ?
N7 Mn1 N1 90.96(12) . . ?
N7 Mn1 N2 116.54(10) . . ?
N7 Mn1 N3 97.33(12) . . ?
N7 Mn1 N5 144.56(10) . . ?
N7 Mn1 N6 72.83(10) . . ?
C1 N1 Mn1 124.1(3) . . ?
C5 N1 Mn1 117.8(2) . . ?
C5 N1 C1 118.1(3) . . ?
C6 N2 Mn1 121.0(2) . . ?
C10 N2 Mn1 119.0(2) . . ?
C10 N2 C6 120.0(3) . . ?
C11 N3 Mn1 116.8(2) . . ?
C15 N3 Mn1 124.5(3) . . ?
C15 N3 C11 117.9(3) . . ?
C22 N4 C19 120.8(4) . . ?
C24 N4 C19 122.1(3) . . ?
C24 N4 C22 116.2(3) . . ?
C26 N5 Mn1 125.0(3) . . ?
C30 N5 Mn1 116.9(2) . . ?
C30 N5 C26 117.7(3) . . ?
C31 N6 Mn1 121.1(2) . . ?
C35 N6 Mn1 119.3(2) . . ?
C35 N6 C31 119.6(3) . . ?
C36 N7 Mn1 117.3(2) . . ?
C40 N7 Mn1 124.3(3) . . ?
C40 N7 C36 118.4(3) . . ?
C47 N8 C44 121.5(4) . . ?
C51 N8 C44 120.7(3) . . ?
C51 N8 C47 117.7(3) . . ?
H1 C1 N1 118.1(2) . . ?
C2 C1 N1 123.7(4) . . ?
C2 C1 H1 118.1(2) . . ?
H2 C2 C1 120.9(3) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 H2 120.9(3) . . ?
H3 C3 C2 120.4(3) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4(3) . . ?
H4 C4 C3 120.0(3) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0(2) . . ?
C4 C5 N1 120.9(3) . . ?
C6 C5 N1 115.2(3) . . ?
C6 C5 C4 123.9(3) . . ?
C5 C6 N2 114.2(3) . . ?
C7 C6 N2 121.7(3) . . ?
C7 C6 C5 124.1(3) . . ?
H7 C7 C6 120.4(2) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.41(19) . . ?
C9 C8 C7 117.8(3) . . ?
C16 C8 C7 122.3(3) . . ?
C16 C8 C9 119.9(3) . . ?
H9 C9 C8 119.9(2) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9(2) . . ?
C9 C10 N2 121.1(3) . . ?
C11 C10 N2 115.1(3) . . ?
C11 C10 C9 123.7(3) . . ?
C10 C11 N3 115.0(3) . . ?
C12 C11 N3 121.6(3) . . ?
C12 C11 C10 123.5(3) . . ?
H12 C12 C11 120.4(2) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4(3) . . ?
H13 C13 C12 120.4(3) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4(3) . . ?
H14 C14 C13 120.8(3) . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8(2) . . ?
C14 C15 N3 123.6(4) . . ?
H15 C15 N3 118.2(2) . . ?
H15 C15 C14 118.2(2) . . ?
C17 C16 C8 122.0(3) . . ?
C21 C16 C8 120.7(3) . . ?
C21 C16 C17 117.2(3) . . ?
H17 C17 C16 119.2(2) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2(2) . . ?
H18 C18 C17 119.2(2) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.22(19) . . ?
C18 C19 N4 122.6(3) . . ?
C20 C19 N4 121.2(4) . . ?
C20 C19 C18 116.2(3) . . ?
H20 C20 C19 119.2(2) . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.2(2) . . ?
C20 C21 C16 121.7(3) . . ?
H21 C21 C16 119.1(2) . . ?
H21 C21 C20 119.1(2) . . ?
H22a C22 N4 108.9(2) . . ?
H22b C22 N4 108.9(2) . . ?
H22b C22 H22a 107.7 . . ?
C23 C22 N4 113.4(4) . . ?
C23 C22 H22a 108.9(3) . . ?
C23 C22 H22b 108.9(4) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 N4 108.4(3) . . ?
H24b C24 N4 108.4(2) . . ?
H24b C24 H24a 107.4 . . ?
C25 C24 N4 115.7(4) . . ?
C25 C24 H24a 108.4(4) . . ?
C25 C24 H24b 108.4(3) . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26 C26 N5 118.3(2) . . ?
C27 C26 N5 123.5(4) . . ?
C27 C26 H26 118.3(2) . . ?
H27 C27 C26 120.5(2) . . ?
C28 C27 C26 119.0(4) . . ?
C28 C27 H27 120.5(3) . . ?
H28 C28 C27 120.5(3) . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.5(3) . . ?
H29 C29 C28 120.2(3) . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2(2) . . ?
C29 C30 N5 121.3(3) . . ?
C31 C30 N5 115.3(3) . . ?
C31 C30 C29 123.4(3) . . ?
C30 C31 N6 114.8(3) . . ?
C32 C31 N6 121.5(3) . . ?
C32 C31 C30 123.6(3) . . ?
H32 C32 C31 120.0(2) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.97(19) . . ?
C34 C33 C32 116.9(3) . . ?
C41 C33 C32 121.9(3) . . ?
C41 C33 C34 121.2(3) . . ?
H34 C34 C33 119.56(19) . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34 119.6(2) . . ?
C34 C35 N6 121.0(3) . . ?
C36 C35 N6 115.2(3) . . ?
C36 C35 C34 123.8(3) . . ?
C35 C36 N7 115.4(3) . . ?
C37 C36 N7 120.7(3) . . ?
C37 C36 C35 123.9(3) . . ?
H37 C37 C36 119.9(2) . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9(2) . . ?
H38 C38 C37 120.7(2) . . ?
C39 C38 C37 118.6(4) . . ?
C39 C38 H38 120.7(2) . . ?
H39 C39 C38 120.8(2) . . ?
C40 C39 C38 118.4(4) . . ?
C40 C39 H39 120.8(2) . . ?
C39 C40 N7 123.5(4) . . ?
H40 C40 N7 118.2(2) . . ?
H40 C40 C39 118.2(2) . . ?
C42 C41 C33 121.4(3) . . ?
C46 C41 C33 121.6(3) . . ?
C46 C41 C42 117.1(3) . . ?
H42 C42 C41 118.9(2) . . ?
C43 C42 C41 122.2(4) . . ?
C43 C42 H42 118.9(2) . . ?
H43 C43 C42 119.5(2) . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5(2) . . ?
C43 C44 N8 121.8(3) . . ?
C45 C44 N8 121.8(3) . . ?
C45 C44 C43 116.4(3) . . ?
H45 C45 C44 119.1(2) . . ?
C46 C45 C44 121.7(3) . . ?
C46 C45 H45 119.1(2) . . ?
C45 C46 C41 121.5(3) . . ?
H46 C46 C41 119.2(2) . . ?
H46 C46 C45 119.2(2) . . ?
H47a C47 N8 108.4(2) . . ?
H47b C47 N8 108.4(2) . . ?
H47b C47 H47a 107.5 . . ?
C50 C47 N8 115.4(4) . . ?
C50 C47 H47a 108.4(3) . . ?
C50 C47 H47b 108.4(3) . . ?
H50a C50 C47 109.5 . . ?
H50b C50 C47 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C47 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 N8 109.1(3) . . ?
H51b C51 N8 109.1(2) . . ?
H51b C51 H51a 107.9 . . ?
C52 C51 N8 112.4(6) . . ?
C52 C51 H51a 109.1(4) . . ?
C52 C51 H51b 109.1(3) . . ?
H52a C52 C51 109.5 . . ?
H52b C52 C51 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 C51 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
O2 Cl1 O1 104.6(11) . . ?
O3 Cl1 O1 108.5(5) . . ?
O3 Cl1 O2 115.4(9) . . ?
O4 Cl1 O1 111.6(7) . . ?
O4 Cl1 O2 106.5(7) . . ?
O4 Cl1 O3 110.2(4) . . ?
O6 Cl2 O5 110.4(3) . . ?
O7 Cl2 O5 111.2(4) . . ?
O7 Cl2 O6 103.8(3) . . ?
O8 Cl2 O5 112.5(3) . . ?
O8 Cl2 O6 109.1(3) . . ?
O8 Cl2 O7 109.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
