# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1887426'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples? Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H15 N5 O, 0.5(H2 O)'
_chemical_formula_sum            'C10 H16 N5 O1.50'
_chemical_formula_weight         230.28

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   10.0278(4)
_cell_length_b                   10.8150(4)
_cell_length_c                   11.2650(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.834(1)
_cell_angle_gamma                90
_cell_volume                     1207.20(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2856
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.91

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15468
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         31.064
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3873
_reflns_number_gt                2661
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Superflip (Palatinus & Chapius, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3873
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.23838(9) 0.45718(9) 0.54897(8) 0.0269(2) Uani 1 1 d . . . . .
N1 N 0.31452(10) 0.45621(10) 0.45443(9) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.45284(10) 0.67911(9) 0.28805(9) 0.0188(2) Uani 1 1 d . . . . .
N3 N 0.53551(11) 0.68293(10) 0.20206(10) 0.0220(2) Uani 1 1 d . . . . .
N4 N 0.52649(10) 0.89837(9) 0.19647(9) 0.0199(2) Uani 1 1 d . . . . .
N5 N 0.68265(10) 0.78182(9) 0.09956(9) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.33935(11) 0.56574(11) 0.41891(11) 0.0189(2) Uani 1 1 d . . . . .
C2 C 0.42248(11) 0.56943(11) 0.32127(10) 0.0188(2) Uani 1 1 d . . . . .
C3 C 0.58231(11) 0.79384(11) 0.16561(10) 0.0182(2) Uani 1 1 d . . . . .
C4 C 0.57742(12) 1.00302(11) 0.15652(11) 0.0211(2) Uani 1 1 d . . . . .
C5 C 0.68055(13) 1.00057(12) 0.08722(11) 0.0226(3) Uani 1 1 d . . . . .
C6 C 0.73284(12) 0.88686(12) 0.06022(10) 0.0210(2) Uani 1 1 d . . . . .
C7 C 0.29382(14) 0.68331(12) 0.47028(12) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.46854(14) 0.45212(12) 0.26962(12) 0.0240(3) Uani 1 1 d . . . . .
C9 C 0.51964(15) 1.12195(12) 0.19420(14) 0.0283(3) Uani 1 1 d . . . . .
C10 C 0.84824(15) 0.87455(15) -0.00868(13) 0.0292(3) Uani 1 1 d . . . . .
O2 O 0.7500 0.05458(14) 0.7500 0.0365(4) Uani 1 2 d S T P . .
H1O H 0.2278(17) 0.3806(19) 0.5572(15) 0.038(5) Uiso 1 1 d . . . . .
H2O H 0.820(2) 0.101(2) 0.742(2) 0.067(7) Uiso 1 1 d . . . . .
H3N H 0.5791(19) 0.615(2) 0.1837(18) 0.056(6) Uiso 1 1 d . . . . .
H5 H 0.7153(18) 1.0722(17) 0.0574(16) 0.041(5) Uiso 1 1 d . . . . .
H7A H 0.270(2) 0.747(2) 0.418(2) 0.077(7) Uiso 1 1 d . . . . .
H7B H 0.225(2) 0.666(2) 0.508(2) 0.083(8) Uiso 1 1 d . . . . .
H7C H 0.360(2) 0.717(2) 0.530(2) 0.080(7) Uiso 1 1 d . . . . .
H8A H 0.4448(16) 0.4523(15) 0.1830(17) 0.038(4) Uiso 1 1 d . . . . .
H8B H 0.5713(17) 0.4446(15) 0.2868(15) 0.038(4) Uiso 1 1 d . . . . .
H8C H 0.428(2) 0.383(2) 0.3013(19) 0.064(6) Uiso 1 1 d . . . . .
H9A H 0.5628(18) 1.1413(17) 0.2737(17) 0.047(5) Uiso 1 1 d . . . . .
H9B H 0.425(2) 1.1127(18) 0.1914(18) 0.058(6) Uiso 1 1 d . . . . .
H9C H 0.534(2) 1.1888(19) 0.1409(18) 0.058(6) Uiso 1 1 d . . . . .
H10A H 0.8485(16) 0.9363(16) -0.0666(16) 0.039(5) Uiso 1 1 d . . . . .
H10B H 0.844(2) 0.796(2) -0.0479(18) 0.062(6) Uiso 1 1 d . . . . .
H10C H 0.933(2) 0.8743(18) 0.0489(18) 0.052(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.4026(13) . ?
O1 H1O 0.84(2) . ?
N1 C1 1.2868(15) . ?
N2 C2 1.2941(15) . ?
N2 N3 1.3690(13) . ?
N3 C3 1.3736(15) . ?
N3 H3N 0.90(2) . ?
N4 C3 1.3312(15) . ?
N4 C4 1.3472(15) . ?
N5 C6 1.3448(15) . ?
N5 C3 1.3465(14) . ?
C1 C2 1.4792(16) . ?
C1 C7 1.4970(17) . ?
C2 C8 1.4981(17) . ?
C4 C5 1.3884(17) . ?
C4 C9 1.4985(18) . ?
C5 C6 1.3888(18) . ?
C5 H5 0.932(18) . ?
C6 C10 1.4950(17) . ?
C7 H7A 0.92(3) . ?
C7 H7B 0.89(2) . ?
C7 H7C 0.94(2) . ?
C8 H8A 0.969(18) . ?
C8 H8B 1.022(17) . ?
C8 H8C 0.95(2) . ?
C9 H9A 0.956(19) . ?
C9 H9B 0.95(2) . ?
C9 H9C 0.97(2) . ?
C10 H10A 0.934(18) . ?
C10 H10B 0.96(2) . ?
C10 H10C 0.986(19) . ?
O2 H2O 0.88(2) . ?

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
N1 O1 H1O 99.7(12) . . ?
C1 N1 O1 112.53(10) . . ?
C2 N2 N3 115.29(10) . . ?
N2 N3 C3 120.64(10) . . ?
N2 N3 H3N 120.5(13) . . ?
C3 N3 H3N 116.6(13) . . ?
C3 N4 C4 115.48(10) . . ?
C6 N5 C3 116.73(10) . . ?
N1 C1 C2 114.46(10) . . ?
N1 C1 C7 125.21(11) . . ?
C2 C1 C7 120.31(10) . . ?
N2 C2 C1 115.10(10) . . ?
N2 C2 C8 124.31(11) . . ?
C1 C2 C8 120.57(10) . . ?
N4 C3 N5 127.31(11) . . ?
N4 C3 N3 119.14(10) . . ?
N5 C3 N3 113.55(10) . . ?
N4 C4 C5 121.67(11) . . ?
N4 C4 C9 116.33(11) . . ?
C5 C4 C9 121.97(11) . . ?
C4 C5 C6 118.62(11) . . ?
C4 C5 H5 122.6(11) . . ?
C6 C5 H5 118.8(11) . . ?
N5 C6 C5 120.19(11) . . ?
N5 C6 C10 117.03(11) . . ?
C5 C6 C10 122.75(11) . . ?
C1 C7 H7A 117.0(15) . . ?
C1 C7 H7B 108.1(17) . . ?
H7A C7 H7B 109(2) . . ?
C1 C7 H7C 112.6(14) . . ?
H7A C7 H7C 104(2) . . ?
H7B C7 H7C 104.8(19) . . ?
C2 C8 H8A 110.3(10) . . ?
C2 C8 H8B 110.8(9) . . ?
H8A C8 H8B 106.0(14) . . ?
C2 C8 H8C 110.2(13) . . ?
H8A C8 H8C 109.1(16) . . ?
H8B C8 H8C 110.3(15) . . ?
C4 C9 H9A 108.3(11) . . ?
C4 C9 H9B 109.1(12) . . ?
H9A C9 H9B 111.2(16) . . ?
C4 C9 H9C 111.3(12) . . ?
H9A C9 H9C 109.1(16) . . ?
H9B C9 H9C 107.8(17) . . ?
C6 C10 H10A 112.6(10) . . ?
C6 C10 H10B 109.6(12) . . ?
H10A C10 H10B 108.5(16) . . ?
C6 C10 H10C 108.4(11) . . ?
H10A C10 H10C 111.5(15) . . ?
H10B C10 H10C 105.9(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O N5 0.84(2) 1.89(2) 2.7233(14) 168.4(17) 4_566
O2 H2O N4 0.88(2) 2.21(2) 2.9704(10) 144.9(19) 4_666
N3 H3N O1 0.90(2) 2.49(2) 3.2383(14) 141.1(17) 4_665
C10 H10A O2 0.934(18) 2.501(18) 3.3659(17) 154.1(14) 1_564

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_532
_database_code_depnum_ccdc_archive 'CCDC 1950497'
loop_
_audit_author_name
_audit_author_address
'Vladimir Lazarenko'
;NRC Kurchatov institut
Russia
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 N10 Ni O2, 2(Cl), 1.17(H2 O)'
_chemical_formula_sum            'C20 H32.34 Cl2 N10 Ni O3.17'
_chemical_formula_weight         593.23
_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 0.0047 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1748 0.1985 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3321 1.3679 '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                   11.070(2)
_cell_length_b                   11.180(2)
_cell_length_c                   12.880(3)
_cell_angle_alpha                70.07(3)
_cell_angle_beta                 65.63(3)
_cell_angle_gamma                88.17(3)
_cell_volume                     1354.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.161
_cell_measurement_theta_min      2.179
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   28.161
_exptl_transmission_factor_min   2.179
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16940
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        28.161
_diffrn_reflns_theta_max         28.161
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7927
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4282
_reflns_number_total             4703
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.037
_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)+(0.0461P)²+0.9720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B), O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N9(H9), C18(H18), C3(H3)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C5(H5A,H5B,
 H5C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.64042(3) 0.73267(2) 0.67991(2) 0.02104(9) Uani 1 1 d . . . . .
Cl2 Cl 0.32110(5) 0.64380(5) 0.56424(5) 0.02897(13) Uani 1 1 d . . . . .
Cl1 Cl 0.71599(6) 0.94552(5) 0.99374(5) 0.03030(14) Uani 1 1 d . . . . .
O2 O 0.39630(15) 0.85475(14) 0.62111(14) 0.0280(3) Uani 1 1 d . . . . .
H2 H 0.394961 0.788527 0.607320 0.042 Uiso 1 1 calc GR . . . .
O1 O 0.41981(16) 0.62822(14) 0.95969(13) 0.0290(3) Uani 1 1 d . . . . .
H1 H 0.446589 0.698058 0.955407 0.043 Uiso 1 1 calc GR . . . .
O4 O 0.45841(18) 0.82712(16) 1.00463(16) 0.0354(4) Uani 1 1 d . . . . .
H4A H 0.406460 0.884694 1.003331 0.053 Uiso 1 1 d G . . . .
H4B H 0.527400 0.862637 1.001124 0.053 Uiso 1 1 d G . . . .
N4 N 0.49947(17) 0.86238(16) 0.65346(15) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.67453(17) 0.87298(16) 0.73094(15) 0.0227(4) Uani 1 1 d . . . . .
N5 N 0.59194(17) 0.58766(16) 0.64080(15) 0.0227(4) Uani 1 1 d . . . . .
N7 N 0.66288(18) 0.59134(16) 0.52480(15) 0.0243(4) Uani 1 1 d . . . . .
H7 H 0.651119 0.530169 0.502367 0.029 Uiso 1 1 calc R . . . .
N9 N 0.77625(18) 0.86640(16) 0.76564(15) 0.0237(4) Uani 1 1 d . . . . .
H9 H 0.799636 0.926385 0.783810 0.028 Uiso 1 1 calc R . . . .
N6 N 0.76669(17) 0.78732(16) 0.48931(15) 0.0228(4) Uani 1 1 d . . . . .
N3 N 0.48367(18) 0.61608(16) 0.84699(15) 0.0237(4) Uani 1 1 d . . . . .
N8 N 0.82043(18) 0.70043(17) 0.33086(15) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.80343(18) 0.67332(16) 0.73076(15) 0.0241(4) Uani 1 1 d . . . . .
N10 N 0.93253(17) 0.75247(17) 0.81025(15) 0.0249(4) Uani 1 1 d . . . . .
C15 C 0.7543(2) 0.69782(19) 0.44530(18) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.6126(2) 0.97266(19) 0.71814(18) 0.0236(4) Uani 1 1 d . . . . .
C13 C 0.5000(2) 0.49609(19) 0.72467(18) 0.0234(4) Uani 1 1 d . . . . .
C9 C 0.5050(2) 0.96165(19) 0.68097(18) 0.0237(4) Uani 1 1 d . . . . .
C6 C 0.8392(2) 0.75758(19) 0.76976(17) 0.0235(4) Uani 1 1 d . . . . .
C11 C 0.4361(2) 0.51534(19) 0.84321(18) 0.0229(4) Uani 1 1 d . . . . .
C17 C 0.9071(2) 0.8061(2) 0.25050(19) 0.0264(4) Uani 1 1 d . . . . .
C18 C 0.9264(2) 0.9048(2) 0.28671(19) 0.0263(4) Uani 1 1 d . . . . .
H18 H 0.987258 0.977285 0.230821 0.032 Uiso 1 1 calc R . . . .
C19 C 0.8541(2) 0.89377(19) 0.40680(18) 0.0238(4) Uani 1 1 d . . . . .
C14 C 0.4536(2) 0.3807(2) 0.71273(19) 0.0288(5) Uani 1 1 d . . . . .
H14A H 0.367154 0.388645 0.712414 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.447842 0.305977 0.780313 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.515831 0.372743 0.637709 0.043 Uiso 1 1 calc GR . . . .
C2 C 1.0026(2) 0.6529(2) 0.80903(18) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.3238(2) 0.4213(2) 0.94909(19) 0.0281(5) Uani 1 1 d . . . . .
H12A H 0.359005 0.354976 0.994856 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.273233 0.383957 0.920038 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.266819 0.464187 1.000644 0.042 Uiso 1 1 calc GR . . . .
C3 C 0.9772(2) 0.5616(2) 0.7677(2) 0.0298(5) Uani 1 1 d . . . . .
H3 H 1.028055 0.493938 0.765075 0.036 Uiso 1 1 calc R . . . .
C1 C 1.1070(2) 0.6458(2) 0.8558(2) 0.0319(5) Uani 1 1 d . . . . .
H1A H 1.158342 0.728546 0.821225 0.048 Uiso 1 1 calc GR . . . .
H1B H 1.165049 0.584517 0.832889 0.048 Uiso 1 1 calc GR . . . .
H1C H 1.064638 0.619654 0.943178 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.4117(2) 1.0606(2) 0.6807(2) 0.0295(5) Uani 1 1 d . . . . .
H10A H 0.347490 1.039771 0.655303 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.461363 1.143066 0.625226 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.366111 1.062839 0.761528 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.8755(2) 0.5721(2) 0.7305(2) 0.0283(5) Uani 1 1 d . . . . .
C8 C 0.6437(2) 1.0922(2) 0.7327(2) 0.0312(5) Uani 1 1 d . . . . .
H8A H 0.569730 1.102931 0.800400 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.659330 1.164044 0.659468 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.722188 1.087184 0.747531 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.8648(2) 0.9995(2) 0.44940(19) 0.0284(5) Uani 1 1 d . . . . .
H20A H 0.782445 1.036361 0.469571 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.936534 1.064251 0.385711 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.882299 0.966152 0.520383 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.9773(2) 0.8135(2) 0.12077(19) 0.0318(5) Uani 1 1 d . . . . .
H16A H 1.005366 0.731822 0.119054 0.048 Uiso 1 1 calc GR . . . .
H16B H 1.054046 0.877593 0.077737 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.917488 0.835963 0.082331 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.8405(3) 0.4727(2) 0.6907(3) 0.0387(6) Uani 1 1 d . . . . .
H5A H 0.750887 0.432061 0.745564 0.058 Uiso 1 1 calc GR . . . .
H5B H 0.901368 0.409676 0.691516 0.058 Uiso 1 1 calc GR . . . .
H5C H 0.846762 0.512559 0.609531 0.058 Uiso 1 1 calc GR . . . .
O3 O 0.9304(12) 1.2662(13) 0.5124(11) 0.051(5) Uani 0.170(9) 1 d . . . . .
H3A H 0.910923 1.273566 0.580893 0.076 Uiso 0.17(7) 1 d G . . . .
H3B H 0.859524 1.261740 0.502594 0.076 Uiso 0.16(7) 1 d G . . . .


_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
Ni1 N4 2.1473(18) . ?
Ni1 N2 1.9953(18) . ?
Ni1 N5 2.0013(18) . ?
Ni1 N6 2.1340(19) . ?
Ni1 N3 2.119(2) . ?
Ni1 N1 2.1744(19) . ?
O2 N4 1.381(2) . ?
O1 N3 1.381(2) . ?
N4 C9 1.285(3) . ?
N2 N9 1.364(3) . ?
N2 C7 1.288(3) . ?
N5 N7 1.357(2) . ?
N5 C13 1.287(3) . ?
N7 C15 1.371(3) . ?
N9 C6 1.379(3) . ?
N6 C15 1.342(3) . ?
N6 C19 1.358(3) . ?
N3 C11 1.283(3) . ?
N8 C15 1.338(3) . ?
N8 C17 1.344(3) . ?
N1 C6 1.345(3) . ?
N1 C4 1.364(3) . ?
N10 C6 1.327(3) . ?
N10 C2 1.338(3) . ?
C7 C9 1.478(3) . ?
C7 C8 1.481(3) . ?
C13 C11 1.484(3) . ?
C13 C14 1.481(3) . ?
C9 C10 1.489(3) . ?
C11 C12 1.489(3) . ?
C17 C18 1.390(3) . ?
C17 C16 1.497(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.489(3) . ?
C2 C3 1.383(3) . ?
C2 C1 1.497(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.491(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N1 152.96(7) . . ?
N2 Ni1 N4 75.57(7) . . ?
N2 Ni1 N5 175.33(7) . . ?
N2 Ni1 N6 106.78(7) . . ?
N2 Ni1 N3 99.04(7) . . ?
N2 Ni1 N1 77.40(7) . . ?
N5 Ni1 N4 102.73(7) . . ?
N5 Ni1 N6 77.59(8) . . ?
N5 Ni1 N3 76.49(7) . . ?
N5 Ni1 N1 104.27(7) . . ?
N6 Ni1 N4 94.07(7) . . ?
N6 Ni1 N1 93.01(7) . . ?
N3 Ni1 N4 88.20(7) . . ?
N3 Ni1 N6 153.83(7) . . ?
N3 Ni1 N1 96.73(7) . . ?
O2 N4 Ni1 131.98(12) . . ?
C9 N4 Ni1 114.65(14) . . ?
C9 N4 O2 113.14(17) . . ?
N9 N2 Ni1 117.50(13) . . ?
C7 N2 Ni1 120.66(15) . . ?
C7 N2 N9 121.39(18) . . ?
N7 N5 Ni1 116.44(13) . . ?
C13 N5 Ni1 119.88(14) . . ?
C13 N5 N7 123.66(18) . . ?
N5 N7 C15 116.42(17) . . ?
N2 N9 C6 115.83(17) . . ?
C15 N6 Ni1 111.99(13) . . ?
C15 N6 C19 115.72(17) . . ?
C19 N6 Ni1 132.29(15) . . ?
O1 N3 Ni1 132.66(13) . . ?
C11 N3 Ni1 114.43(14) . . ?
C11 N3 O1 112.89(17) . . ?
C15 N8 C17 116.09(19) . . ?
C6 N1 Ni1 110.90(14) . . ?
C6 N1 C4 114.91(19) . . ?
C4 N1 Ni1 134.19(15) . . ?
C6 N10 C2 116.09(19) . . ?
N6 C15 N7 117.39(18) . . ?
N8 C15 N7 115.17(19) . . ?
N8 C15 N6 127.44(19) . . ?
N2 C7 C9 113.55(19) . . ?
N2 C7 C8 126.2(2) . . ?
C9 C7 C8 120.23(19) . . ?
N5 C13 C11 113.29(19) . . ?
N5 C13 C14 127.10(19) . . ?
C14 C13 C11 119.60(18) . . ?
N4 C9 C7 115.02(18) . . ?
N4 C9 C10 125.5(2) . . ?
C7 C9 C10 119.46(19) . . ?
N1 C6 N9 118.17(19) . . ?
N10 C6 N9 113.55(19) . . ?
N10 C6 N1 128.25(19) . . ?
N3 C11 C13 115.86(18) . . ?
N3 C11 C12 123.63(19) . . ?
C13 C11 C12 120.51(19) . . ?
N8 C17 C18 120.94(19) . . ?
N8 C17 C16 116.9(2) . . ?
C18 C17 C16 122.15(19) . . ?
C19 C18 C17 119.00(19) . . ?
N6 C19 C18 120.8(2) . . ?
N6 C19 C20 117.73(18) . . ?
C18 C19 C20 121.44(19) . . ?
N10 C2 C3 120.9(2) . . ?
N10 C2 C1 116.4(2) . . ?
C3 C2 C1 122.7(2) . . ?
C4 C3 C2 119.3(2) . . ?
N1 C4 C3 120.5(2) . . ?
N1 C4 C5 118.4(2) . . ?
C3 C4 C5 121.1(2) . . ?

_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_3tup_mer
_database_code_depnum_ccdc_archive 'CCDC 1950489'
loop_
_audit_author_name
_audit_author_address
'Vladimir Lazarenko'
;NRC Kurchatov institute
Russia
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 Co N10 O2, Cl O4'
_chemical_formula_sum            'C20 H28 Cl Co N10 O6'
_chemical_formula_weight         598.90
_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 0.0048 0.0022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0088 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0153 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1785 0.2041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3498 1.2080 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.1014(16)
_cell_length_b                   22.215(4)
_cell_length_c                   28.766(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5177.1(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.037
_cell_measurement_theta_min      1.602
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52698
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        28.850
_diffrn_reflns_theta_max         31.037
_diffrn_reflns_theta_min         1.602
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8042
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4836
_reflns_number_total             5568
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.142
_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)+(0.0303P)²+17.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N9(H9), C18(H18), C3(H3)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C14(H14A,H14B,
 H14C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Co1 Co 0.21736(6) 0.37004(2) 0.62370(2) 0.02649(15) Uani 1 1 d . . . . .
O1 O -0.0748(3) 0.34690(12) 0.67669(9) 0.0354(6) Uani 1 1 d . . . . .
O2 O 0.0728(3) 0.45509(11) 0.56335(8) 0.0335(6) Uani 1 1 d . . . . .
N7 N 0.5208(4) 0.38804(14) 0.51112(10) 0.0333(7) Uani 1 1 d . . . . .
H7 H 0.504433 0.377721 0.482672 0.040 Uiso 1 1 calc R . . . .
N6 N 0.2777(4) 0.34185(13) 0.52923(10) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.1725(4) 0.33376(13) 0.56644(10) 0.0277(6) Uani 1 1 d . . . . .
N4 N 0.4230(4) 0.39301(13) 0.58914(10) 0.0277(6) Uani 1 1 d . . . . .
N9 N 0.4114(4) 0.29190(13) 0.74162(10) 0.0319(7) Uani 1 1 d . . . . .
H9 H 0.416380 0.305608 0.769546 0.038 Uiso 1 1 calc R . . . .
N8 N 0.2920(4) 0.38099(14) 0.71967(10) 0.0329(7) Uani 1 1 d . . . . .
N1 N 0.2309(4) 0.41007(13) 0.68072(10) 0.0299(6) Uani 1 1 d . . . . .
N2 N 0.3303(4) 0.30536(13) 0.66213(10) 0.0293(6) Uani 1 1 d . . . . .
N10 N 0.0031(4) 0.33861(13) 0.63778(10) 0.0304(6) Uani 1 1 d . . . . .
C2 C 0.3898(4) 0.25037(15) 0.65317(12) 0.0286(7) Uani 1 1 d . . . . .
C9 C 0.0975(5) 0.48375(16) 0.63954(12) 0.0315(8) Uani 1 1 d . . . . .
C4 C 0.4713(5) 0.23677(17) 0.73288(12) 0.0319(8) Uani 1 1 d . . . . .
C15 C 0.4025(5) 0.37415(15) 0.54336(12) 0.0285(7) Uani 1 1 d . . . . .
C18 C 0.6868(5) 0.43282(16) 0.56741(13) 0.0322(8) Uani 1 1 d . . . . .
H18 H 0.785189 0.450982 0.576408 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3422(5) 0.32746(16) 0.70744(12) 0.0299(7) Uani 1 1 d . . . . .
C11 C -0.0672(4) 0.30842(16) 0.60328(12) 0.0294(7) Uani 1 1 d . . . . .
C19 C 0.5632(5) 0.42136(15) 0.60057(12) 0.0297(7) Uani 1 1 d . . . . .
C7 C 0.1603(5) 0.46262(16) 0.68355(12) 0.0323(8) Uani 1 1 d . . . . .
C13 C 0.0306(5) 0.30747(16) 0.56118(12) 0.0294(7) Uani 1 1 d . . . . .
C1 C 0.3763(5) 0.22520(16) 0.60516(12) 0.0318(8) Uani 1 1 d . . . . .
H1A H 0.266795 0.209954 0.600321 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.454698 0.193153 0.601400 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.398872 0.256327 0.582893 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.6624(5) 0.41727(16) 0.52193(13) 0.0324(8) Uani 1 1 d . . . . .
C3 C 0.4636(5) 0.21491(16) 0.68815(12) 0.0322(8) Uani 1 1 d . . . . .
H3 H 0.506658 0.177194 0.681074 0.039 Uiso 1 1 calc R . . . .
C10 C 0.0208(5) 0.54413(17) 0.63202(14) 0.0370(8) Uani 1 1 d . . . . .
H10A H -0.060760 0.551319 0.655579 0.055 Uiso 1 1 calc GR . . . .
H10B H -0.030539 0.545218 0.601956 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.104495 0.574653 0.633689 0.055 Uiso 1 1 calc GR . . . .
C20 C 0.5899(5) 0.44017(17) 0.64995(12) 0.0343(8) Uani 1 1 d . . . . .
H20A H 0.514485 0.471955 0.657677 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.701216 0.454173 0.653710 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.571171 0.406440 0.670133 0.051 Uiso 1 1 calc GR . . . .
C14 C -0.0276(5) 0.28146(18) 0.51615(13) 0.0362(8) Uani 1 1 d . . . . .
H14A H -0.117853 0.304994 0.504454 0.054 Uiso 1 1 calc GR . . . .
H14B H -0.063422 0.240758 0.521004 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.061252 0.281924 0.494053 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.5358(5) 0.20163(18) 0.77310(13) 0.0378(9) Uani 1 1 d . . . . .
H5A H 0.586948 0.228485 0.794917 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.615592 0.172909 0.762318 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.446286 0.180864 0.787983 0.057 Uiso 1 1 calc GR . . . .
N5 N 0.1166(4) 0.44417(13) 0.60509(10) 0.0286(6) Uani 1 1 d . . . . .
C12 C -0.2332(5) 0.28115(17) 0.60789(14) 0.0370(8) Uani 1 1 d . . . . .
H12A H -0.223649 0.242322 0.622292 0.056 Uiso 1 1 calc GR . . . .
H12B H -0.281873 0.276783 0.577651 0.056 Uiso 1 1 calc GR . . . .
H12C H -0.301601 0.306656 0.626711 0.056 Uiso 1 1 calc GR . . . .
C8 C 0.1453(6) 0.49759(19) 0.72773(13) 0.0436(10) Uani 1 1 d . . . . .
H8A H 0.031211 0.500071 0.736559 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.188380 0.537412 0.723176 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.206595 0.477757 0.751833 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.7791(5) 0.4305(2) 0.48356(14) 0.0424(9) Uani 1 1 d . . . . .
H17A H 0.770916 0.399691 0.460283 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.889701 0.431650 0.495521 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.752307 0.468789 0.470024 0.064 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.45470(13) 0.38675(4) 0.38391(3) 0.0368(2) Uani 1 1 d . . . . .
O6 O 0.3143(4) 0.36818(14) 0.35712(10) 0.0461(7) Uani 1 1 d . . . . .
O5 O 0.5893(4) 0.39925(16) 0.35335(10) 0.0575(9) Uani 1 1 d . . . . .
O4 O 0.4137(5) 0.43861(13) 0.41130(11) 0.0582(9) Uani 1 1 d . . . . .
O3 O 0.5022(4) 0.33879(12) 0.41600(10) 0.0406(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.869(3) . ?
Co1 N4 2.006(3) . ?
Co1 N1 1.869(3) . ?
Co1 N2 2.031(3) . ?
Co1 N10 1.914(3) . ?
Co1 N5 1.915(3) . ?
O1 N10 1.298(4) . ?
O2 N5 1.275(4) . ?
N7 C15 1.369(4) . ?
N7 C16 1.355(5) . ?
N6 N3 1.380(4) . ?
N6 C15 1.305(5) . ?
N3 C13 1.299(5) . ?
N4 C15 1.392(4) . ?
N4 C19 1.340(5) . ?
N9 C4 1.341(5) . ?
N9 C6 1.380(4) . ?
N8 N1 1.385(4) . ?
N8 C6 1.305(5) . ?
N1 C7 1.302(5) . ?
N2 C2 1.338(5) . ?
N2 C6 1.396(4) . ?
N10 C11 1.326(5) . ?
C2 C1 1.494(5) . ?
C2 C3 1.411(5) . ?
C9 C7 1.443(5) . ?
C9 C10 1.494(5) . ?
C9 N5 1.334(4) . ?
C4 C3 1.377(5) . ?
C4 C5 1.490(5) . ?
C18 C19 1.406(5) . ?
C18 C16 1.367(5) . ?
C11 C13 1.447(5) . ?
C11 C12 1.481(5) . ?
C19 C20 1.496(5) . ?
C7 C8 1.495(5) . ?
C13 C14 1.495(5) . ?
C16 C17 1.483(5) . ?
Cl1 O6 1.435(3) . ?
Cl1 O5 1.428(3) . ?
Cl1 O4 1.435(3) . ?
Cl1 O3 1.461(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N4 80.46(12) . . ?
N3 Co1 N2 105.19(12) . . ?
N3 Co1 N10 81.55(13) . . ?
N3 Co1 N5 92.39(12) . . ?
N4 Co1 N2 94.33(12) . . ?
N1 Co1 N3 171.81(14) . . ?
N1 Co1 N4 105.38(13) . . ?
N1 Co1 N2 80.36(12) . . ?
N1 Co1 N10 92.35(13) . . ?
N1 Co1 N5 82.01(12) . . ?
N10 Co1 N4 161.93(12) . . ?
N10 Co1 N2 92.02(12) . . ?
N10 Co1 N5 89.20(13) . . ?
N5 Co1 N4 89.83(12) . . ?
N5 Co1 N2 162.37(12) . . ?
C16 N7 C15 123.0(3) . . ?
C15 N6 N3 108.0(3) . . ?
N6 N3 Co1 120.5(2) . . ?
C13 N3 Co1 117.9(2) . . ?
C13 N3 N6 121.0(3) . . ?
C15 N4 Co1 107.0(2) . . ?
C19 N4 Co1 134.6(2) . . ?
C19 N4 C15 118.4(3) . . ?
C4 N9 C6 122.4(3) . . ?
C6 N8 N1 108.6(3) . . ?
N8 N1 Co1 120.6(2) . . ?
C7 N1 Co1 117.1(2) . . ?
C7 N1 N8 121.6(3) . . ?
C2 N2 Co1 134.7(2) . . ?
C2 N2 C6 118.4(3) . . ?
C6 N2 Co1 106.9(2) . . ?
O1 N10 Co1 124.9(2) . . ?
O1 N10 C11 120.5(3) . . ?
C11 N10 Co1 114.5(2) . . ?
N2 C2 C1 119.6(3) . . ?
N2 C2 C3 121.7(3) . . ?
C3 C2 C1 118.8(3) . . ?
C7 C9 C10 124.5(3) . . ?
N5 C9 C7 113.4(3) . . ?
N5 C9 C10 122.2(3) . . ?
N9 C4 C3 118.8(3) . . ?
N9 C4 C5 117.4(3) . . ?
C3 C4 C5 123.8(3) . . ?
N7 C15 N4 119.3(3) . . ?
N6 C15 N7 117.1(3) . . ?
N6 C15 N4 123.6(3) . . ?
C16 C18 C19 120.0(3) . . ?
N9 C6 N2 119.5(3) . . ?
N8 C6 N9 117.1(3) . . ?
N8 C6 N2 123.4(3) . . ?
N10 C11 C13 113.5(3) . . ?
N10 C11 C12 122.0(3) . . ?
C13 C11 C12 124.5(3) . . ?
N4 C19 C18 121.5(3) . . ?
N4 C19 C20 119.1(3) . . ?
C18 C19 C20 119.4(3) . . ?
N1 C7 C9 113.1(3) . . ?
N1 C7 C8 123.7(3) . . ?
C9 C7 C8 123.2(3) . . ?
N3 C13 C11 112.4(3) . . ?
N3 C13 C14 123.6(3) . . ?
C11 C13 C14 123.9(3) . . ?
N7 C16 C18 117.6(3) . . ?
N7 C16 C17 117.7(3) . . ?
C18 C16 C17 124.7(4) . . ?
C4 C3 C2 119.3(3) . . ?
O2 N5 Co1 123.0(2) . . ?
O2 N5 C9 122.8(3) . . ?
C9 N5 Co1 114.1(2) . . ?
O6 Cl1 O3 109.79(18) . . ?
O5 Cl1 O6 109.32(19) . . ?
O5 Cl1 O4 111.0(2) . . ?
O5 Cl1 O3 109.2(2) . . ?
O4 Cl1 O6 110.0(2) . . ?
O4 Cl1 O3 107.44(18) . . ?

_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_53tup
_database_code_depnum_ccdc_archive 'CCDC 1950488'
loop_
_audit_author_name
_audit_author_address
'Vladimir Lazarenko'
;NRC Kurchatov institut
Russia
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_audit_creation_date             2019-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Mn N10 O2, 2(Cl O4), 0.75(H2 O)'
_chemical_formula_sum            'C20 H31.50 Cl2 Mn N10 O10.75'
_chemical_formula_weight         709.89
_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 0.0047 0.0021 '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 0.1748 0.1985 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3687 0.8967 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 '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                   12.890(3)
_cell_length_b                   15.010(3)
_cell_length_c                   15.150(3)
_cell_angle_alpha                94.90(3)
_cell_angle_beta                 91.49(3)
_cell_angle_gamma                96.56(3)
_cell_volume                     2899.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.493
_cell_measurement_theta_min      1.35
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28426
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        28.400
_diffrn_reflns_theta_max         30.990
_diffrn_reflns_theta_min         1.506
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7927
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11068
_reflns_number_total             13037
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         13037
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+2.6176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cl4-O17 \\sim Cl4-O18 \\sim Cl4-O19 \\sim Cl4-O20
 with sigma of 0.05
 Cl4-O18 \\sim Cl4-O20
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(O18) \\sim Ueq, Uanis(O18A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O18) = Uanis(O18A)
4. Others
 Fixed Sof: Cl4A(0.5) Cl4(0.5) O19(0.5) O18(0.5) O18A(0.5) O17A(0.5) O20A(0.5)
 O20(0.5) O25(0.5) H25D(0.5) H25E(0.5) O17(0.5) O19A(0.5) O27(0.5) H27D(0.5)
 H27E(0.5) O26(0.5) H26A(0.5) H26B(0.5)
5.a Free rotating group:
 O25(H25D,H25E), O27(H27D,H27E), O26(H26A,H26B)
5.b Aromatic/amide H refined with riding coordinates:
 N18(H18), N20(H20), N8(H8), N10(H10), C9(H9), C29(H29), C3(H3A), C23(H23)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C), C31(H31A,H31B,
 H31C), C37(H37A,H37B,H37C), C33(H33A,H33B,H33C), C7(H7A,H7B,H7C), C25(H25A,
 H25B,H25C), C20(H20A,H20B,H20C), C36(H36A,H36B,H36C), C16(H16A,H16B,H16C),
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C),
 C21(H21A,H21B,H21C)
5.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3), O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.41390(3) 0.77640(2) 0.87480(2) 0.02395(9) Uani 1 1 d . . . . .
Mn2 Mn 0.05636(3) 0.69712(2) 0.35675(2) 0.02604(9) Uani 1 1 d . . . . .
Cl1 Cl 0.25129(5) 0.92816(4) 1.14751(4) 0.02885(13) Uani 1 1 d . . . . .
Cl3 Cl 0.19286(5) 0.43436(4) 0.08302(4) 0.02888(13) Uani 1 1 d . . . . .
Cl2 Cl 0.27538(7) 0.61764(5) 0.61922(5) 0.04768(19) Uani 1 1 d . . . . .
Cl4A Cl 0.75923(9) 0.93277(8) 0.41164(8) 0.0307(2) Uani 0.5 1 d . . P A 2
Cl4 Cl 0.67510(11) 0.87065(10) 0.47079(9) 0.0424(3) Uani 0.5 1 d D . P B 1
O4 O 0.25975(15) 0.65234(12) 0.23221(11) 0.0318(4) Uani 1 1 d . . . . .
H4 H 0.218940 0.607686 0.215728 0.048 Uiso 1 1 calc GR . . . .
O3 O 0.09195(16) 0.49859(13) 0.43052(12) 0.0349(4) Uani 1 1 d . . . . .
H3 H 0.119065 0.535044 0.470212 0.052 Uiso 1 1 calc GR . . . .
O15 O 0.15050(15) 0.50061(12) 0.14306(13) 0.0381(4) Uani 1 1 d . . . . .
O1 O 0.36086(16) 0.98130(13) 0.94692(12) 0.0363(4) Uani 1 1 d . . . . .
H1 H 0.357384 0.957119 0.993456 0.054 Uiso 1 1 calc GR . . . .
O2 O 0.20294(18) 0.80277(15) 0.75685(13) 0.0443(5) Uani 1 1 d . . . . .
H2 H 0.238517 0.788459 0.715020 0.066 Uiso 1 1 calc GR . . . .
O5 O 0.35232(16) 0.91880(16) 1.10991(13) 0.0461(5) Uani 1 1 d . . . . .
N2 N -0.02188(15) 0.62273(13) 0.23601(12) 0.0232(4) Uani 1 1 d . . . . .
N18 N 0.36026(15) 0.70990(13) 1.05688(12) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.325097 0.684698 1.097363 0.028 Uiso 1 1 calc R . . . .
O7 O 0.17289(16) 0.91305(15) 1.07699(14) 0.0425(5) Uani 1 1 d . . . . .
N11 N 0.48556(16) 0.83380(13) 0.75809(13) 0.0246(4) Uani 1 1 d . . . . .
O16 O 0.10952(17) 0.39311(14) 0.02269(13) 0.0422(5) Uani 1 1 d . . . . .
N14 N 0.31260(15) 0.73840(13) 0.98502(12) 0.0227(4) Uani 1 1 d . . . . .
N20 N 0.53835(17) 0.77881(13) 0.70464(13) 0.0274(4) Uani 1 1 d . . . . .
H20 H 0.571454 0.798007 0.660146 0.033 Uiso 1 1 calc R . . . .
N12 N 0.48449(16) 0.66675(13) 0.79610(13) 0.0252(4) Uani 1 1 d . . . . .
N3 N 0.04737(16) 0.54400(13) 0.36588(13) 0.0263(4) Uani 1 1 d . . . . .
N17 N 0.51209(15) 0.69736(13) 1.13386(13) 0.0246(4) Uani 1 1 d . . . . .
N13 N 0.51507(15) 0.75980(13) 0.99321(12) 0.0236(4) Uani 1 1 d . . . . .
N6 N -0.02758(16) 0.72755(14) 0.47870(13) 0.0275(4) Uani 1 1 d . . . . .
N8 N -0.05874(15) 0.67256(13) 0.17390(13) 0.0238(4) Uani 1 1 d . . . . .
H8 H -0.089409 0.647425 0.125522 0.029 Uiso 1 1 calc R . . . .
N15 N 0.41158(16) 0.92958(13) 0.88513(13) 0.0270(4) Uani 1 1 d . . . . .
N7 N -0.07686(15) 0.80906(13) 0.12472(14) 0.0264(4) Uani 1 1 d . . . . .
N4 N 0.22424(16) 0.69487(13) 0.31009(13) 0.0276(4) Uani 1 1 d . . . . .
O8 O 0.2537(2) 1.01584(14) 1.18996(16) 0.0511(6) Uani 1 1 d . . . . .
N5 N 0.16848(16) 0.77799(14) 0.45387(13) 0.0282(4) Uani 1 1 d . . . . .
N16 N 0.23973(17) 0.76915(14) 0.83317(14) 0.0302(4) Uani 1 1 d . . . . .
O13 O 0.27396(18) 0.47833(17) 0.03467(16) 0.0514(6) Uani 1 1 d . . . . .
N1 N -0.00507(18) 0.79919(14) 0.27099(15) 0.0317(4) Uani 1 1 d . . . . .
O14 O 0.2306(2) 0.36832(15) 0.13314(16) 0.0543(6) Uani 1 1 d . . . . .
O12 O 0.3174(2) 0.71124(16) 0.63776(15) 0.0563(6) Uani 1 1 d . . . . .
N9 N -0.01364(17) 0.81894(14) 0.61750(14) 0.0301(4) Uani 1 1 d . . . . .
O6 O 0.2330(2) 0.86233(17) 1.20920(16) 0.0614(7) Uani 1 1 d . . . . .
O10 O 0.2500(2) 0.57956(16) 0.69978(16) 0.0529(6) Uani 1 1 d . . . . .
N10 N 0.12711(16) 0.81298(14) 0.52907(14) 0.0307(4) Uani 1 1 d . . . . .
H10 H 0.163845 0.850874 0.566552 0.037 Uiso 1 1 calc R . . . .
N19 N 0.5918(2) 0.64129(15) 0.67150(15) 0.0376(5) Uani 1 1 d . . . . .
C14 C -0.03909(18) 0.53613(15) 0.22678(15) 0.0236(4) Uani 1 1 d . . . . .
O11 O 0.1792(2) 0.61463(17) 0.56590(17) 0.0663(8) Uani 1 1 d . . . . .
C32 C 0.46742(17) 0.72350(14) 1.06134(14) 0.0219(4) Uani 1 1 d . . . . .
C34 C 0.21193(18) 0.73285(14) 0.97805(15) 0.0234(4) Uani 1 1 d . . . . .
C6 C -0.04510(17) 0.76495(15) 0.19139(15) 0.0239(4) Uani 1 1 d . . . . .
C19 C 0.26537(19) 0.79644(16) 0.43669(16) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.02425(19) 0.78504(16) 0.54229(16) 0.0278(5) Uani 1 1 d . . . . .
C38 C 0.43248(19) 0.96983(15) 0.81494(16) 0.0265(5) Uani 1 1 d . . . . .
C35 C 0.17304(18) 0.76530(15) 0.89487(16) 0.0267(5) Uani 1 1 d . . . . .
C26 C 0.53657(19) 0.69124(15) 0.72475(15) 0.0260(4) Uani 1 1 d . . . . .
C18 C 0.2972(2) 0.74866(16) 0.35303(16) 0.0285(5) Uani 1 1 d . . . . .
C9 C -0.1734(2) 0.72812(17) 0.57111(17) 0.0313(5) Uani 1 1 d . . . . .
H9 H -0.241885 0.707086 0.582796 0.038 Uiso 1 1 calc R . . . .
C28 C 0.62121(18) 0.77026(15) 0.99801(16) 0.0262(5) Uani 1 1 d . . . . .
C39 C 0.48694(19) 0.91802(15) 0.74650(15) 0.0257(4) Uani 1 1 d . . . . .
C29 C 0.67427(19) 0.74377(16) 1.06922(17) 0.0284(5) Uani 1 1 d . . . . .
H29 H 0.746908 0.749281 1.071747 0.034 Uiso 1 1 calc R . . . .
C30 C 0.61691(19) 0.70839(15) 1.13776(16) 0.0270(5) Uani 1 1 d . . . . .
C24 C 0.48829(19) 0.58002(15) 0.81453(15) 0.0268(5) Uani 1 1 d . . . . .
C8 C -0.12902(19) 0.69932(16) 0.49414(16) 0.0287(5) Uani 1 1 d . . . . .
C13 C -0.0986(2) 0.48315(16) 0.14993(16) 0.0294(5) Uani 1 1 d . . . . .
H13A H -0.153138 0.516031 0.130050 0.044 Uiso 1 1 calc GR . . . .
H13B H -0.128815 0.426328 0.167831 0.044 Uiso 1 1 calc GR . . . .
H13C H -0.052178 0.473052 0.102528 0.044 Uiso 1 1 calc GR . . . .
O9 O 0.3510(3) 0.5693(2) 0.5745(2) 0.0803(9) Uani 1 1 d . . . . .
C27 C 0.6754(2) 0.81262(18) 0.92376(17) 0.0329(5) Uani 1 1 d . . . . .
H27A H 0.662218 0.773437 0.870201 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.749217 0.822613 0.937237 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.649691 0.869097 0.915990 0.049 Uiso 1 1 calc GR . . . .
O19 O 0.6080(6) 0.9275(5) 0.4326(5) 0.057(2) Uani 0.5 1 d D . P B 1
C15 C 0.00796(19) 0.49100(16) 0.29899(15) 0.0259(4) Uani 1 1 d . . . . .
C40 C 0.5419(2) 0.96376(17) 0.67397(17) 0.0340(5) Uani 1 1 d . . . . .
H40A H 0.598436 0.931262 0.654885 0.051 Uiso 1 1 calc GR . . . .
H40B H 0.568811 1.024179 0.695550 0.051 Uiso 1 1 calc GR . . . .
H40C H 0.493550 0.965182 0.624945 0.051 Uiso 1 1 calc GR . . . .
C3 C -0.0351(2) 0.94088(17) 0.2220(2) 0.0377(6) Uani 1 1 d . . . . .
H3A H -0.033839 1.002872 0.233363 0.045 Uiso 1 1 calc R . . . .
C31 C 0.6687(2) 0.68332(19) 1.22026(18) 0.0348(5) Uani 1 1 d . . . . .
H31A H 0.691761 0.736825 1.258199 0.052 Uiso 1 1 calc GR . . . .
H31B H 0.727689 0.652296 1.204775 0.052 Uiso 1 1 calc GR . . . .
H31C H 0.619815 0.644759 1.250676 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.4073(2) 1.06269(17) 0.80276(18) 0.0342(5) Uani 1 1 d . . . . .
H37A H 0.340830 1.070850 0.827372 0.051 Uiso 1 1 calc GR . . . .
H37B H 0.404622 1.071115 0.740675 0.051 Uiso 1 1 calc GR . . . .
H37C H 0.460354 1.105842 0.832396 0.051 Uiso 1 1 calc GR . . . .
C10 C -0.1134(2) 0.78967(17) 0.63148(17) 0.0319(5) Uani 1 1 d . . . . .
C23 C 0.5434(2) 0.52326(17) 0.76315(17) 0.0343(5) Uani 1 1 d . . . . .
H23 H 0.545592 0.463949 0.775821 0.041 Uiso 1 1 calc R . . . .
C2 C -0.07171(19) 0.89870(16) 0.14135(18) 0.0295(5) Uani 1 1 d . . . . .
C33 C 0.13976(18) 0.69685(17) 1.04432(16) 0.0287(5) Uani 1 1 d . . . . .
H33A H 0.147642 0.634602 1.049163 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.069083 0.702251 1.025940 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.155752 0.730336 1.100819 0.043 Uiso 1 1 calc GR . . . .
O18 O 0.6096(5) 0.8012(4) 0.5146(4) 0.0472(11) Uani 0.5 1 d D U P B 1
C7 C -0.1878(2) 0.63718(19) 0.42314(18) 0.0343(5) Uani 1 1 d . . . . .
H7A H -0.187858 0.665896 0.368897 0.051 Uiso 1 1 calc GR . . . .
H7B H -0.258501 0.622707 0.440351 0.051 Uiso 1 1 calc GR . . . .
H7C H -0.155009 0.582977 0.414494 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.4315(2) 0.54992(17) 0.89308(18) 0.0378(6) Uani 1 1 d . . . . .
H25A H 0.472407 0.571222 0.946102 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.419877 0.485348 0.888577 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.365504 0.573804 0.895180 0.057 Uiso 1 1 calc GR . . . .
C4 C -0.0002(3) 0.88996(18) 0.2860(2) 0.0414(7) Uani 1 1 d . . . . .
C20 C 0.3438(2) 0.85817(18) 0.49313(18) 0.0346(5) Uani 1 1 d . . . . .
H20A H 0.352018 0.916163 0.470248 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.409566 0.833950 0.492792 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.320301 0.864184 0.552730 0.052 Uiso 1 1 calc GR . . . .
C36 C 0.0638(2) 0.78958(18) 0.8886(2) 0.0365(6) Uani 1 1 d . . . . .
H36A H 0.054064 0.817411 0.834690 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.052206 0.830766 0.938377 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.015225 0.736132 0.888584 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.0101(2) 0.39159(16) 0.29132(18) 0.0362(6) Uani 1 1 d . . . . .
H16A H 0.062829 0.376043 0.251070 0.054 Uiso 1 1 calc GR . . . .
H16B H -0.056816 0.362266 0.269404 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.025692 0.372427 0.348550 0.054 Uiso 1 1 calc GR . . . .
C1 C -0.1081(2) 0.94949(18) 0.0681(2) 0.0396(6) Uani 1 1 d . . . . .
H1A H -0.097134 0.917694 0.011997 0.059 Uiso 1 1 calc GR . . . .
H1B H -0.069488 1.008349 0.071643 0.059 Uiso 1 1 calc GR . . . .
H1C H -0.181221 0.955052 0.073433 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.5957(3) 0.55689(19) 0.6917(2) 0.0460(8) Uani 1 1 d . . . . .
O18A O 0.7819(7) 1.0086(4) 0.3664(5) 0.0472(11) Uani 0.5 1 d . U P A 2
C17 C 0.4066(2) 0.7629(2) 0.3243(2) 0.0438(7) Uani 1 1 d . . . . .
H17A H 0.422200 0.710404 0.288751 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.453231 0.773451 0.375528 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.415003 0.814068 0.290155 0.066 Uiso 1 1 calc GR . . . .
C11 C -0.1593(2) 0.8243(2) 0.7160(2) 0.0439(7) Uani 1 1 d . . . . .
H11A H -0.187584 0.774484 0.747119 0.066 Uiso 1 1 calc GR . . . .
H11B H -0.213902 0.860034 0.702466 0.066 Uiso 1 1 calc GR . . . .
H11C H -0.105801 0.860673 0.752522 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.0434(4) 0.9330(2) 0.3735(3) 0.0762(14) Uani 1 1 d . . . . .
H5A H 0.002322 0.909350 0.419938 0.114 Uiso 1 1 calc GR . . . .
H5B H 0.041699 0.996933 0.375419 0.114 Uiso 1 1 calc GR . . . .
H5C H 0.114287 0.920516 0.381374 0.114 Uiso 1 1 calc GR . . . .
O17A O 0.7959(4) 0.8572(3) 0.3628(4) 0.0518(12) Uani 0.5 1 d . . P A 2
O20A O 0.8105(5) 0.9499(4) 0.4955(4) 0.0597(13) Uani 0.5 1 d . . P A 2
O20 O 0.7483(5) 0.9276(4) 0.5335(4) 0.0636(14) Uani 0.5 1 d D . P B 1
C21 C 0.6613(5) 0.5012(3) 0.6351(4) 0.116(3) Uani 1 1 d . . . . .
H21A H 0.643528 0.505367 0.573775 0.174 Uiso 1 1 calc GR . . . .
H21B H 0.648846 0.439609 0.648356 0.174 Uiso 1 1 calc GR . . . .
H21C H 0.733742 0.522971 0.646754 0.174 Uiso 1 1 calc GR . . . .
O25 O 0.5322(5) 0.6045(4) 0.4467(4) 0.0696(15) Uani 0.5 1 d . . P C 1
H25D H 0.512676 0.553244 0.473472 0.104 Uiso 0.5 1 d G . P C 1
H25E H 0.540732 0.661924 0.460479 0.104 Uiso 0.5 1 d G . P C 1
O17 O 0.7385(5) 0.8382(5) 0.4022(4) 0.083(2) Uani 0.5 1 d D . P B 1
O19A O 0.6491(5) 0.9156(5) 0.4186(5) 0.0460(16) Uani 0.5 1 d . . P A 2
O27 O 0.7716(8) 1.0428(6) 0.3503(5) 0.080(3) Uani 0.5 1 d . . P D 1
H27D H 0.725634 0.998063 0.354310 0.120 Uiso 0.5 1 d G . P D 1
H27E H 0.778754 1.045034 0.294878 0.120 Uiso 0.5 1 d G . P D 1
O26 O 0.5698(4) 0.7773(4) 0.5256(3) 0.0412(12) Uani 0.5 1 d . . P E 2
H26A H 0.605925 0.827652 0.549332 0.062 Uiso 0.5 1 d G . P E 2
H26B H 0.592859 0.747962 0.481285 0.062 Uiso 0.5 1 d G . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N11 2.210(2) . ?
Mn1 N14 2.219(2) . ?
Mn1 N12 2.241(2) . ?
Mn1 N13 2.238(2) . ?
Mn1 N15 2.295(2) . ?
Mn1 N16 2.304(2) . ?
Mn2 N2 2.215(2) . ?
Mn2 N3 2.304(2) . ?
Mn2 N6 2.206(2) . ?
Mn2 N4 2.297(2) . ?
Mn2 N5 2.216(2) . ?
Mn2 N1 2.286(2) . ?
Cl1 O5 1.451(2) . ?
Cl1 O7 1.437(2) . ?
Cl1 O8 1.411(2) . ?
Cl1 O6 1.422(2) . ?
Cl3 O15 1.4525(19) . ?
Cl3 O16 1.440(2) . ?
Cl3 O13 1.425(2) . ?
Cl3 O14 1.420(2) . ?
Cl2 O12 1.448(2) . ?
Cl2 O10 1.421(2) . ?
Cl2 O11 1.456(3) . ?
Cl2 O9 1.431(3) . ?
Cl4A O18A 1.385(7) . ?
Cl4A O17A 1.434(4) . ?
Cl4A O20A 1.406(5) . ?
Cl4A O19A 1.422(7) . ?
Cl4 O19 1.427(7) . ?
Cl4 O18 1.479(6) . ?
Cl4 O20 1.468(5) . ?
Cl4 O17 1.426(6) . ?
O4 N4 1.405(3) . ?
O3 N3 1.389(3) . ?
O1 N15 1.389(3) . ?
O2 N16 1.394(3) . ?
N2 N8 1.360(3) . ?
N2 C14 1.288(3) . ?
N18 N14 1.360(3) . ?
N18 C32 1.372(3) . ?
N11 N20 1.358(3) . ?
N11 C39 1.289(3) . ?
N14 C34 1.292(3) . ?
N20 C26 1.372(3) . ?
N12 C26 1.343(3) . ?
N12 C24 1.361(3) . ?
N3 C15 1.289(3) . ?
N17 C32 1.336(3) . ?
N17 C30 1.342(3) . ?
N13 C32 1.339(3) . ?
N13 C28 1.358(3) . ?
N6 C12 1.346(3) . ?
N6 C8 1.360(3) . ?
N8 C6 1.380(3) . ?
N15 C38 1.287(3) . ?
N7 C6 1.334(3) . ?
N7 C2 1.341(3) . ?
N4 C18 1.290(3) . ?
N5 N10 1.361(3) . ?
N5 C19 1.286(3) . ?
N16 C35 1.287(3) . ?
N1 C6 1.336(3) . ?
N1 C4 1.356(3) . ?
N9 C12 1.335(3) . ?
N9 C10 1.339(4) . ?
N10 C12 1.369(3) . ?
N19 C26 1.329(3) . ?
N19 C22 1.335(3) . ?
C14 C13 1.494(3) . ?
C14 C15 1.486(3) . ?
C34 C35 1.485(3) . ?
C34 C33 1.480(3) . ?
C19 C18 1.493(3) . ?
C19 C20 1.489(3) . ?
C38 C39 1.482(3) . ?
C38 C37 1.492(3) . ?
C35 C36 1.496(3) . ?
C18 C17 1.483(4) . ?
C9 C8 1.371(3) . ?
C9 C10 1.394(4) . ?
C28 C29 1.374(3) . ?
C28 C27 1.490(3) . ?
C39 C40 1.496(3) . ?
C29 C30 1.397(4) . ?
C30 C31 1.498(3) . ?
C24 C23 1.374(3) . ?
C24 C25 1.489(3) . ?
C8 C7 1.492(3) . ?
C15 C16 1.490(3) . ?
C3 C2 1.373(4) . ?
C3 C4 1.382(4) . ?
C10 C11 1.503(4) . ?
C23 C22 1.391(4) . ?
C2 C1 1.495(4) . ?
C4 C5 1.491(4) . ?
C22 C21 1.492(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Mn1 N14 166.56(7) . . ?
N11 Mn1 N12 72.08(7) . . ?
N11 Mn1 N13 119.51(8) . . ?
N11 Mn1 N15 69.60(8) . . ?
N11 Mn1 N16 99.93(8) . . ?
N14 Mn1 N12 117.94(7) . . ?
N14 Mn1 N13 71.09(7) . . ?
N14 Mn1 N15 101.14(8) . . ?
N14 Mn1 N16 68.93(7) . . ?
N12 Mn1 N15 140.91(7) . . ?
N12 Mn1 N16 108.95(8) . . ?
N13 Mn1 N12 90.53(7) . . ?
N13 Mn1 N15 101.54(8) . . ?
N13 Mn1 N16 140.00(8) . . ?
N15 Mn1 N16 85.21(8) . . ?
N2 Mn2 N3 69.32(7) . . ?
N2 Mn2 N4 96.41(8) . . ?
N2 Mn2 N5 165.04(8) . . ?
N2 Mn2 N1 71.78(7) . . ?
N6 Mn2 N2 122.69(8) . . ?
N6 Mn2 N3 96.56(8) . . ?
N6 Mn2 N4 139.82(8) . . ?
N6 Mn2 N5 72.05(8) . . ?
N6 Mn2 N1 99.16(8) . . ?
N4 Mn2 N3 88.39(8) . . ?
N5 Mn2 N3 114.10(8) . . ?
N5 Mn2 N4 69.61(8) . . ?
N5 Mn2 N1 105.08(8) . . ?
N1 Mn2 N3 140.61(8) . . ?
N1 Mn2 N4 101.88(8) . . ?
O7 Cl1 O5 108.46(12) . . ?
O8 Cl1 O5 108.68(15) . . ?
O8 Cl1 O7 110.61(14) . . ?
O8 Cl1 O6 110.89(16) . . ?
O6 Cl1 O5 107.73(16) . . ?
O6 Cl1 O7 110.37(14) . . ?
O16 Cl3 O15 107.79(12) . . ?
O13 Cl3 O15 109.25(13) . . ?
O13 Cl3 O16 109.66(14) . . ?
O14 Cl3 O15 108.84(14) . . ?
O14 Cl3 O16 109.86(14) . . ?
O14 Cl3 O13 111.36(16) . . ?
O12 Cl2 O11 107.72(16) . . ?
O10 Cl2 O12 109.79(14) . . ?
O10 Cl2 O11 108.03(16) . . ?
O10 Cl2 O9 109.73(19) . . ?
O9 Cl2 O12 109.51(18) . . ?
O9 Cl2 O11 112.01(19) . . ?
O18A Cl4A O17A 109.1(4) . . ?
O18A Cl4A O20A 107.5(4) . . ?
O18A Cl4A O19A 108.9(4) . . ?
O20A Cl4A O17A 110.7(4) . . ?
O20A Cl4A O19A 111.7(4) . . ?
O19A Cl4A O17A 108.9(4) . . ?
O19 Cl4 O18 108.2(4) . . ?
O19 Cl4 O20 107.6(4) . . ?
O20 Cl4 O18 112.3(4) . . ?
O17 Cl4 O19 107.4(4) . . ?
O17 Cl4 O18 115.9(4) . . ?
O17 Cl4 O20 105.0(4) . . ?
N8 N2 Mn2 117.07(14) . . ?
C14 N2 Mn2 122.23(16) . . ?
C14 N2 N8 120.52(19) . . ?
N14 N18 C32 116.45(18) . . ?
N20 N11 Mn1 116.84(14) . . ?
C39 N11 Mn1 121.53(16) . . ?
C39 N11 N20 121.2(2) . . ?
N18 N14 Mn1 116.78(14) . . ?
C34 N14 Mn1 122.21(15) . . ?
C34 N14 N18 120.50(19) . . ?
N11 N20 C26 117.06(19) . . ?
C26 N12 Mn1 115.90(15) . . ?
C26 N12 C24 115.3(2) . . ?
C24 N12 Mn1 128.56(16) . . ?
O3 N3 Mn2 128.19(15) . . ?
C15 N3 Mn2 118.40(16) . . ?
C15 N3 O3 112.82(19) . . ?
C32 N17 C30 115.6(2) . . ?
C32 N13 Mn1 116.76(15) . . ?
C32 N13 C28 116.1(2) . . ?
C28 N13 Mn1 126.35(16) . . ?
C12 N6 Mn2 116.92(17) . . ?
C12 N6 C8 116.1(2) . . ?
C8 N6 Mn2 126.78(16) . . ?
N2 N8 C6 117.52(19) . . ?
O1 N15 Mn1 127.36(15) . . ?
C38 N15 Mn1 117.09(16) . . ?
C38 N15 O1 112.48(19) . . ?
C6 N7 C2 115.6(2) . . ?
O4 N4 Mn2 129.15(15) . . ?
C18 N4 Mn2 117.84(17) . . ?
C18 N4 O4 112.3(2) . . ?
N10 N5 Mn2 116.04(15) . . ?
C19 N5 Mn2 121.61(17) . . ?
C19 N5 N10 122.1(2) . . ?
O2 N16 Mn1 124.17(16) . . ?
C35 N16 Mn1 117.46(16) . . ?
C35 N16 O2 113.5(2) . . ?
C6 N1 Mn2 114.98(15) . . ?
C6 N1 C4 115.0(2) . . ?
C4 N1 Mn2 129.77(18) . . ?
C12 N9 C10 115.5(2) . . ?
N5 N10 C12 116.9(2) . . ?
C26 N19 C22 115.8(2) . . ?
N2 C14 C13 124.3(2) . . ?
N2 C14 C15 114.3(2) . . ?
C15 C14 C13 121.4(2) . . ?
N17 C32 N18 115.2(2) . . ?
N17 C32 N13 127.6(2) . . ?
N13 C32 N18 117.2(2) . . ?
N14 C34 C35 113.4(2) . . ?
N14 C34 C33 124.8(2) . . ?
C33 C34 C35 121.8(2) . . ?
N7 C6 N8 113.8(2) . . ?
N7 C6 N1 128.1(2) . . ?
N1 C6 N8 118.1(2) . . ?
N5 C19 C18 114.3(2) . . ?
N5 C19 C20 125.5(2) . . ?
C20 C19 C18 120.2(2) . . ?
N6 C12 N10 117.2(2) . . ?
N9 C12 N6 127.2(2) . . ?
N9 C12 N10 115.6(2) . . ?
N15 C38 C39 115.0(2) . . ?
N15 C38 C37 123.5(2) . . ?
C39 C38 C37 121.5(2) . . ?
N16 C35 C34 114.5(2) . . ?
N16 C35 C36 125.9(2) . . ?
C34 C35 C36 119.6(2) . . ?
N12 C26 N20 117.9(2) . . ?
N19 C26 N20 114.3(2) . . ?
N19 C26 N12 127.7(2) . . ?
N4 C18 C19 115.4(2) . . ?
N4 C18 C17 123.9(2) . . ?
C17 C18 C19 120.7(2) . . ?
C8 C9 C10 118.5(2) . . ?
N13 C28 C29 120.6(2) . . ?
N13 C28 C27 116.8(2) . . ?
C29 C28 C27 122.6(2) . . ?
N11 C39 C38 114.2(2) . . ?
N11 C39 C40 124.9(2) . . ?
C38 C39 C40 120.8(2) . . ?
C28 C29 C30 118.7(2) . . ?
N17 C30 C29 121.4(2) . . ?
N17 C30 C31 116.5(2) . . ?
C29 C30 C31 122.0(2) . . ?
N12 C24 C23 121.1(2) . . ?
N12 C24 C25 117.2(2) . . ?
C23 C24 C25 121.7(2) . . ?
N6 C8 C9 120.7(2) . . ?
N6 C8 C7 116.5(2) . . ?
C9 C8 C7 122.8(2) . . ?
N3 C15 C14 115.2(2) . . ?
N3 C15 C16 123.8(2) . . ?
C14 C15 C16 121.0(2) . . ?
C2 C3 C4 119.1(2) . . ?
N9 C10 C9 122.0(2) . . ?
N9 C10 C11 117.7(2) . . ?
C9 C10 C11 120.3(3) . . ?
C24 C23 C22 118.2(2) . . ?
N7 C2 C3 121.2(2) . . ?
N7 C2 C1 116.6(2) . . ?
C3 C2 C1 122.2(2) . . ?
N1 C4 C3 120.8(3) . . ?
N1 C4 C5 118.1(3) . . ?
C3 C4 C5 121.1(3) . . ?
N19 C22 C23 121.8(2) . . ?
N19 C22 C21 116.5(3) . . ?
C23 C22 C21 121.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
