# 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 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1818765'
_audit_update_record             
;
2018-04-14 deposited with the CCDC.
2018-04-17 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         '(C40 H34 Mn2 N6 O6), (Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C40 H35 Cl Mn2 N6 O10.5'
_chemical_formula_weight         913.05

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.519(2)
_cell_length_b                   14.724(2)
_cell_length_c                   13.436(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.480(4)
_cell_angle_gamma                90
_cell_volume                     2197.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    257(2)
_cell_measurement_reflns_used    8067
_cell_measurement_theta_min      2.198
_cell_measurement_theta_max      26.054

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      257(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus 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            23090
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             8067
_reflns_number_gt                6150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.891
_reflns_Friedel_fraction_full    0.944

_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    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0559P)²+0.6691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2316 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(13)
_chemical_absolute_configuration UNKNOWN
_refine_ls_number_reflns         8067
_refine_ls_number_parameters     543
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.62804(7) 0.59769(6) 0.64661(6) 0.0465(2) Uani 1 1 d . U . . .
Mn1 Mn 0.34932(9) 0.46620(6) 0.21236(7) 0.0622(3) Uani 1 1 d . . . . .
O3 O 0.4457(4) 0.5236(3) 0.3681(3) 0.0633(12) Uani 1 1 d . . . . .
O5 O 0.6241(4) 0.5770(3) 0.4891(3) 0.0595(12) Uani 1 1 d . . . . .
O4 O 0.3785(4) 0.3375(3) 0.2878(4) 0.0691(12) Uani 1 1 d . . . . .
N4 N 0.8201(4) 0.5457(4) 0.7338(4) 0.0545(12) Uani 1 1 d . . . . .
O6 O 0.2945(4) 0.2277(3) 0.3384(4) 0.0738(13) Uani 1 1 d . . . . .
O1 O 0.2865(5) 0.4093(4) 0.0647(4) 0.0859(16) Uani 1 1 d . . . . .
O2 O 0.2884(6) 0.5868(4) 0.1463(4) 0.0932(17) Uani 1 1 d . U . . .
N1 N 0.5113(5) 0.4702(4) 0.2201(4) 0.0630(14) Uani 1 1 d . . . . .
N5 N 0.5352(5) 0.4626(4) 0.6274(4) 0.0576(12) Uani 1 1 d . . . . .
N6 N 0.4357(5) 0.6264(4) 0.6045(5) 0.0647(16) Uani 1 1 d . . . . .
C30 C 0.8767(6) 0.5525(5) 0.8467(5) 0.0613(19) Uani 1 1 d . . . . .
N2 N 0.2066(4) 0.4530(3) 0.2389(4) 0.0613(14) Uani 1 1 d . . . . .
N3 N 0.6877(5) 0.5974(5) 0.8354(4) 0.0723(15) Uani 1 1 d . . . . .
C33 C 0.4039(11) 0.3033(6) 0.5770(7) 0.093(3) Uani 1 1 d . . . . .
H33 H 0.3593 0.2499 0.5601 0.112 Uiso 1 1 calc R U . . .
C34 C 0.3490(8) 0.3847(6) 0.5699(7) 0.080(2) Uani 1 1 d . . . . .
H34 H 0.2669 0.3870 0.5479 0.097 Uiso 1 1 calc R U . . .
C32 C 0.5260(10) 0.3003(6) 0.6095(7) 0.093(3) Uani 1 1 d . . . . .
H32 H 0.5659 0.2457 0.6155 0.111 Uiso 1 1 calc R U . . .
C35 C 0.4165(6) 0.4650(5) 0.5957(5) 0.0617(17) Uani 1 1 d . . . . .
C7 C 0.5427(8) 0.4333(6) 0.1518(6) 0.084(2) Uani 1 1 d . . . . .
H7 H 0.6245 0.4347 0.1720 0.100 Uiso 1 1 calc R U . . .
C20 C 0.2935(7) 0.3043(4) 0.2999(5) 0.0588(16) Uani 1 1 d . . . . .
C16 C 0.1613(7) 0.6148(5) 0.2303(8) 0.090(3) Uani 1 1 d . . . . .
C29 C 1.0017(7) 0.5448(6) 0.9066(7) 0.089(2) Uani 1 1 d . U . . .
H29 H 1.0404 0.5504 0.9843 0.107 Uiso 1 1 calc R U . . .
C1 C 0.3452(9) 0.3826(5) 0.0091(6) 0.085(3) Uani 1 1 d . . . . .
C10 C 0.5541(5) 0.5403(4) 0.3977(5) 0.0503(14) Uani 1 1 d . . . . .
C40 C 0.3658(6) 0.5540(5) 0.5916(7) 0.071(2) Uani 1 1 d . . . . .
C17 C 0.1528(6) 0.5200(6) 0.2580(7) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.1046 0.5071 0.2921 0.095 Uiso 1 1 calc R U . . .
C19 C 0.0764(8) 0.3197(6) 0.1570(8) 0.101(3) Uani 1 1 d . . . . .
H19A H 0.0021 0.3489 0.1429 0.151 Uiso 1 1 calc R U . . .
H19B H 0.0706 0.2558 0.1677 0.151 Uiso 1 1 calc R U . . .
H19C H 0.0918 0.3291 0.0941 0.151 Uiso 1 1 calc R U . . .
C26 C 0.8840(6) 0.5288(6) 0.6811(7) 0.076(2) Uani 1 1 d . . . . .
H26 H 0.8443 0.5223 0.6035 0.091 Uiso 1 1 calc R U . . .
C25 C 0.8012(7) 0.5709(5) 0.9009(5) 0.070(2) Uani 1 1 d . U . . .
C31 C 0.5863(7) 0.3831(5) 0.6326(6) 0.075(2) Uani 1 1 d . . . . .
H31 H 0.6681 0.3824 0.6531 0.090 Uiso 1 1 calc R U . . .
C18 C 0.1786(6) 0.3600(4) 0.2617(6) 0.0659(18) Uani 1 1 d . . . . .
H18 H 0.1553 0.3620 0.3220 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4664(9) 0.3899(7) 0.0474(7) 0.090(3) Uani 1 1 d . . . . .
C8 C 0.6059(7) 0.5153(5) 0.3204(5) 0.0661(18) Uani 1 1 d . . . . .
H8 H 0.6737 0.4735 0.3588 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0659(8) 0.5293(6) 0.8506(9) 0.100(3) Uani 1 1 d . U . . .
H28 H 1.1493 0.5247 0.8898 0.120 Uiso 1 1 calc R U . . .
C36 C 0.3924(7) 0.7100(6) 0.6002(8) 0.089(3) Uani 1 1 d . U . . .
H36 H 0.4422 0.7597 0.6100 0.106 Uiso 1 1 calc R U . . .
C27 C 1.0086(7) 0.5203(7) 0.7365(9) 0.098(3) Uani 1 1 d . . . . .
H27 H 1.0518 0.5088 0.6971 0.118 Uiso 1 1 calc R U . . .
C39 C 0.2475(8) 0.5665(7) 0.5730(11) 0.127(4) Uani 1 1 d . . . . .
H39 H 0.1978 0.5169 0.5638 0.152 Uiso 1 1 calc R U . . .
C9 C 0.6497(10) 0.6012(8) 0.2882(7) 0.127(4) Uani 1 1 d . . . . .
H9A H 0.6950 0.5853 0.2493 0.191 Uiso 1 1 calc R U . . .
H9B H 0.7001 0.6349 0.3547 0.191 Uiso 1 1 calc R U . . .
H9C H 0.5818 0.6378 0.2403 0.191 Uiso 1 1 calc R U . . .
C37 C 0.2760(9) 0.7245(8) 0.5817(13) 0.144(5) Uani 1 1 d . . . . .
H37 H 0.2471 0.7832 0.5784 0.172 Uiso 1 1 calc R U . . .
C38 C 0.2058(10) 0.6534(10) 0.5686(16) 0.171(7) Uani 1 1 d . . . . .
H38 H 0.1272 0.6625 0.5563 0.205 Uiso 1 1 calc R U . . .
C21 C 0.6171(9) 0.6156(9) 0.8811(7) 0.109(4) Uani 1 1 d . . . . .
H21 H 0.5374 0.6310 0.8341 0.131 Uiso 1 1 calc R U . . .
C5 C 0.5176(12) 0.3606(9) -0.0197(9) 0.142(5) Uani 1 1 d . . . . .
H5 H 0.6004 0.3648 0.0069 0.171 Uiso 1 1 calc R U . . .
C12 C 0.2090(10) 0.7335(6) 0.1364(9) 0.120(3) Uani 1 1 d . U . . .
H12 H 0.2466 0.7564 0.0960 0.144 Uiso 1 1 calc R U . . .
C23 C 0.7666(13) 0.5842(12) 1.0591(10) 0.145(4) Uani 1 1 d . U . . .
H23 H 0.7929 0.5779 1.1358 0.174 Uiso 1 1 calc R U . . .
C24 C 0.8431(10) 0.5636(9) 1.0156(7) 0.121(3) Uani 1 1 d . U . . .
H24 H 0.9216 0.5451 1.0621 0.145 Uiso 1 1 calc R U . . .
C2 C 0.2729(10) 0.3438(7) -0.1003(8) 0.109(3) Uani 1 1 d . U . . .
H2 H 0.1904 0.3363 -0.1273 0.131 Uiso 1 1 calc R U . . .
C22 C 0.6546(12) 0.6132(11) 0.9932(10) 0.136(4) Uani 1 1 d . U . . .
H22 H 0.6042 0.6310 1.0232 0.163 Uiso 1 1 calc R U . . .
C3 C 0.3258(13) 0.3190(8) -0.1625(9) 0.131(4) Uani 1 1 d . U . . .
H3 H 0.2778 0.2963 -0.2341 0.157 Uiso 1 1 calc R U . . .
C4 C 0.4458(14) 0.3251(11) -0.1263(10) 0.149(4) Uani 1 1 d . U . . .
H4 H 0.4798 0.3060 -0.1714 0.179 Uiso 1 1 calc R U . . .
C11 C 0.2249(8) 0.6402(6) 0.1703(7) 0.092(3) Uani 1 1 d . . . . .
C15 C 0.0935(8) 0.6770(7) 0.2599(11) 0.136(5) Uani 1 1 d . . . . .
H15 H 0.0542 0.6571 0.3001 0.163 Uiso 1 1 calc R U . . .
C14 C 0.0864(11) 0.7676(8) 0.2283(13) 0.140(4) Uani 1 1 d . U . . .
H14 H 0.0478 0.8108 0.2509 0.168 Uiso 1 1 calc R U . . .
C13 C 0.1379(12) 0.7893(8) 0.1638(12) 0.139(4) Uani 1 1 d . U . . .
H13 H 0.1244 0.8478 0.1343 0.167 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9357(3) 0.4291(3) 0.3953(4) 0.1555(15) Uani 1 1 d . . . . .
O7 O 1.0409(9) 0.3868(11) 0.4343(12) 0.233(7) Uani 1 1 d . . . . .
O10 O 0.8850(9) 0.4176(9) 0.4644(11) 0.196(5) Uani 1 1 d . . . . .
O9 O 0.8532(13) 0.3952(14) 0.2995(13) 0.286(9) Uani 1 1 d . . . . .
O8 O 0.9571(13) 0.5200(13) 0.393(2) 0.385(15) Uani 1 1 d . . . . .
O11 O 0.370(3) 0.632(2) 0.981(3) 0.283(15) Uani 0.5 1 d . . P . .
H11A H 0.3042 0.6445 0.9271 0.425 Uiso 0.5 1 d R U P . .
H11B H 0.3681 0.6283 1.0415 0.425 Uiso 0.5 1 d R U P . .


_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
Mn2 O6 2.112(5) 2_656 ?
Mn2 O5 2.116(4) . ?
Mn2 N6 2.245(5) . ?
Mn2 N5 2.258(6) . ?
Mn2 N4 2.267(5) . ?
Mn2 N3 2.291(5) . ?
Mn1 O1 1.954(6) . ?
Mn1 O2 1.975(6) . ?
Mn1 N1 1.982(6) . ?
Mn1 N2 1.986(6) . ?
Mn1 O3 2.054(4) . ?
Mn1 O4 2.099(5) . ?
O3 C10 1.250(7) . ?
O5 C10 1.255(7) . ?
O4 C20 1.249(8) . ?
N4 C26 1.314(9) . ?
N4 C30 1.349(8) . ?
O6 C20 1.239(8) . ?
O6 Mn2 2.113(5) 2_646 ?
O1 C1 1.325(10) . ?
O2 C11 1.261(12) . ?
N1 C7 1.276(9) . ?
N1 C8 1.478(8) . ?
N5 C31 1.320(9) . ?
N5 C35 1.344(8) . ?
N6 C36 1.336(10) . ?
N6 C40 1.338(9) . ?
C30 C29 1.395(10) . ?
C30 C25 1.460(10) . ?
N2 C17 1.286(9) . ?
N2 C18 1.479(9) . ?
N3 C21 1.315(10) . ?
N3 C25 1.338(9) . ?
C33 C34 1.363(13) . ?
C33 C32 1.384(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(10) . ?
C34 H34 0.9300 . ?
C32 C31 1.391(11) . ?
C32 H32 0.9300 . ?
C35 C40 1.446(11) . ?
C7 C6 1.432(11) . ?
C7 H7 0.9300 . ?
C20 C18 1.525(9) . ?
C16 C11 1.420(14) . ?
C16 C15 1.425(13) . ?
C16 C17 1.462(13) . ?
C29 C28 1.350(13) . ?
C29 H29 0.9300 . ?
C1 C6 1.364(13) . ?
C1 C2 1.442(11) . ?
C10 C8 1.502(9) . ?
C40 C39 1.397(11) . ?
C17 H17 0.9300 . ?
C19 C18 1.519(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C26 C27 1.390(10) . ?
C26 H26 0.9300 . ?
C25 C24 1.385(11) . ?
C31 H31 0.9300 . ?
C18 H18 0.9800 . ?
C6 C5 1.393(13) . ?
C8 C9 1.519(12) . ?
C8 H8 0.9800 . ?
C28 C27 1.366(13) . ?
C28 H28 0.9300 . ?
C36 C37 1.378(12) . ?
C36 H36 0.9300 . ?
C27 H27 0.9300 . ?
C39 C38 1.372(16) . ?
C39 H39 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C37 C38 1.325(16) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C21 C22 1.356(13) . ?
C21 H21 0.9300 . ?
C5 C4 1.395(15) . ?
C5 H5 0.9300 . ?
C12 C13 1.381(17) . ?
C12 C11 1.431(13) . ?
C12 H12 0.9300 . ?
C23 C22 1.336(16) . ?
C23 C24 1.366(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C2 C3 1.334(14) . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C3 C4 1.352(17) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C15 C14 1.390(17) . ?
C15 H15 0.9300 . ?
C14 C13 1.337(19) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
Cl1 O9 1.322(13) . ?
Cl1 O7 1.326(11) . ?
Cl1 O10 1.357(10) . ?
Cl1 O8 1.367(18) . ?
O11 H11A 0.8250 . ?
O11 H11B 0.8287 . ?

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
O6 Mn2 O5 91.33(19) 2_656 . ?
O6 Mn2 N6 104.2(2) 2_656 . ?
O5 Mn2 N6 104.3(2) . . ?
O6 Mn2 N5 176.8(2) 2_656 . ?
O5 Mn2 N5 89.20(17) . . ?
N6 Mn2 N5 72.6(2) . . ?
O6 Mn2 N4 85.74(19) 2_656 . ?
O5 Mn2 N4 89.90(18) . . ?
N6 Mn2 N4 162.2(2) . . ?
N5 Mn2 N4 97.41(19) . . ?
O6 Mn2 N3 89.7(2) 2_656 . ?
O5 Mn2 N3 162.3(2) . . ?
N6 Mn2 N3 92.5(2) . . ?
N5 Mn2 N3 90.7(2) . . ?
N4 Mn2 N3 72.6(2) . . ?
O1 Mn1 O2 92.2(2) . . ?
O1 Mn1 N1 89.3(2) . . ?
O2 Mn1 N1 99.8(3) . . ?
O1 Mn1 N2 99.6(2) . . ?
O2 Mn1 N2 88.6(2) . . ?
N1 Mn1 N2 167.5(2) . . ?
O1 Mn1 O3 169.4(2) . . ?
O2 Mn1 O3 90.6(2) . . ?
N1 Mn1 O3 80.13(19) . . ?
N2 Mn1 O3 90.65(19) . . ?
O1 Mn1 O4 90.1(2) . . ?
O2 Mn1 O4 166.8(3) . . ?
N1 Mn1 O4 93.2(2) . . ?
N2 Mn1 O4 78.2(2) . . ?
O3 Mn1 O4 89.4(2) . . ?
C10 O3 Mn1 116.5(4) . . ?
C10 O5 Mn2 136.4(4) . . ?
C20 O4 Mn1 116.6(4) . . ?
C26 N4 C30 119.0(6) . . ?
C26 N4 Mn2 123.4(4) . . ?
C30 N4 Mn2 116.0(4) . . ?
C20 O6 Mn2 141.3(5) . 2_646 ?
C1 O1 Mn1 129.1(5) . . ?
C11 O2 Mn1 127.2(6) . . ?
C7 N1 C8 117.6(6) . . ?
C7 N1 Mn1 126.7(5) . . ?
C8 N1 Mn1 115.6(4) . . ?
C31 N5 C35 118.6(7) . . ?
C31 N5 Mn2 124.3(5) . . ?
C35 N5 Mn2 116.6(5) . . ?
C36 N6 C40 120.1(6) . . ?
C36 N6 Mn2 123.4(5) . . ?
C40 N6 Mn2 116.3(4) . . ?
N4 C30 C29 120.7(7) . . ?
N4 C30 C25 116.7(5) . . ?
C29 C30 C25 122.6(7) . . ?
C17 N2 C18 118.2(7) . . ?
C17 N2 Mn1 124.0(6) . . ?
C18 N2 Mn1 116.5(4) . . ?
C21 N3 C25 119.4(6) . . ?
C21 N3 Mn2 124.8(6) . . ?
C25 N3 Mn2 115.6(4) . . ?
C34 C33 C32 119.9(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.9(8) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C32 C31 116.7(8) . . ?
C33 C32 H32 121.7 . . ?
C31 C32 H32 121.7 . . ?
N5 C35 C34 120.6(8) . . ?
N5 C35 C40 115.9(6) . . ?
C34 C35 C40 123.5(7) . . ?
N1 C7 C6 127.4(8) . . ?
N1 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
O6 C20 O4 124.6(7) . . ?
O6 C20 C18 117.2(7) . . ?
O4 C20 C18 118.2(6) . . ?
C11 C16 C15 123.5(10) . . ?
C11 C16 C17 121.5(8) . . ?
C15 C16 C17 114.8(11) . . ?
C28 C29 C30 119.3(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
O1 C1 C6 125.0(7) . . ?
O1 C1 C2 116.3(9) . . ?
C6 C1 C2 118.7(9) . . ?
O3 C10 O5 124.1(6) . . ?
O3 C10 C8 118.9(5) . . ?
O5 C10 C8 117.0(5) . . ?
N6 C40 C39 119.6(7) . . ?
N6 C40 C35 117.9(6) . . ?
C39 C40 C35 122.5(7) . . ?
N2 C17 C16 125.1(9) . . ?
N2 C17 H17 117.4 . . ?
C16 C17 H17 117.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C26 C27 122.7(8) . . ?
N4 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
N3 C25 C24 119.7(8) . . ?
N3 C25 C30 117.5(5) . . ?
C24 C25 C30 122.8(8) . . ?
N5 C31 C32 124.4(8) . . ?
N5 C31 H31 117.8 . . ?
C32 C31 H31 117.8 . . ?
N2 C18 C19 110.4(6) . . ?
N2 C18 C20 106.9(6) . . ?
C19 C18 C20 111.3(6) . . ?
N2 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
C20 C18 H18 109.4 . . ?
C1 C6 C5 119.7(9) . . ?
C1 C6 C7 121.9(8) . . ?
C5 C6 C7 118.3(9) . . ?
N1 C8 C10 108.7(6) . . ?
N1 C8 C9 111.0(6) . . ?
C10 C8 C9 108.7(7) . . ?
N1 C8 H8 109.5 . . ?
C10 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N6 C36 C37 121.6(9) . . ?
N6 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C28 C27 C26 118.1(9) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C38 C39 C40 118.8(9) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C38 C37 C36 118.9(10) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 121.1(9) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
N3 C21 C22 123.4(10) . . ?
N3 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C6 C5 C4 120.7(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C13 C12 C11 119.9(13) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C22 C23 C24 121.0(10) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 118.6(10) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C3 C2 C1 119.3(11) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C23 C22 C21 117.7(10) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C2 C3 C4 123.1(10) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 118.5(12) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
O2 C11 C16 124.4(8) . . ?
O2 C11 C12 121.9(11) . . ?
C16 C11 C12 113.7(11) . . ?
C14 C15 C16 119.6(14) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C13 C14 C15 116.4(13) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
C14 C13 C12 126.4(13) . . ?
C14 C13 H13 116.8 . . ?
C12 C13 H13 116.8 . . ?
O9 Cl1 O7 113.2(10) . . ?
O9 Cl1 O10 102.5(9) . . ?
O7 Cl1 O10 111.3(9) . . ?
O9 Cl1 O8 114.9(15) . . ?
O7 Cl1 O8 107.4(9) . . ?
O10 Cl1 O8 107.2(12) . . ?
H11A O11 H11B 114.1 . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.048

