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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1819913'
loop_
_audit_author_name
_audit_author_address
'Stetsiuk Oleh'
;Laboratory Moltech-Anjou University of Angers France
France
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 Cl2 Co2 Mn4 N8 O18, 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H82 Cl2 Co2 Mn4 N10 O20'
_chemical_formula_weight         1647.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.5730(2)
_cell_length_b                   21.4804(4)
_cell_length_c                   18.9257(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.632(2)
_cell_angle_gamma                90
_cell_volume                     3483.78(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    7832
_cell_measurement_theta_min      4.1040
_cell_measurement_theta_max      72.3300

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    10.722
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            14561
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.113
_diffrn_reflns_theta_max         72.558
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6726
_reflns_number_gt                6123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+1.0428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6726
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1181(3) 0.79470(10) 0.41404(12) 0.0340(5) Uani 1 1 d . . . . .
H1 H 0.054707 0.785102 0.374845 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0660(3) 0.83667(12) 0.46290(14) 0.0424(6) Uani 1 1 d . . . . .
H2 H -0.030910 0.855447 0.455683 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1562(3) 0.85158(14) 0.52325(15) 0.0492(6) Uani 1 1 d . . . . .
H3 H 0.120421 0.879925 0.556222 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2986(3) 0.82336(13) 0.53258(14) 0.0434(6) Uani 1 1 d . . . . .
H4 H 0.359537 0.833043 0.572515 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3557(3) 0.78023(10) 0.48373(11) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.2657(2) 0.76579(9) 0.42194(11) 0.0276(4) Uani 1 1 d . . . . .
C7 C 0.5079(3) 0.75396(10) 0.49721(11) 0.0303(4) Uani 1 1 d . . . . .
H7 H 0.562944 0.768940 0.536702 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7363(2) 0.69596(10) 0.48533(11) 0.0296(4) Uani 1 1 d . . . . .
H8A H 0.752259 0.710151 0.533650 0.036 Uiso 1 1 calc R U . . .
H8B H 0.810339 0.717666 0.456326 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7687(2) 0.62649(10) 0.48207(11) 0.0260(4) Uani 1 1 d . . . . .
H9 H 0.871556 0.618133 0.503994 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7655(2) 0.60219(10) 0.40732(11) 0.0292(4) Uani 1 1 d . . . . .
H10A H 0.818848 0.630827 0.376583 0.035 Uiso 1 1 calc R U . . .
H10B H 0.817114 0.562055 0.405396 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6267(3) 0.62572(11) 0.15540(11) 0.0331(5) Uani 1 1 d . . . . .
H11 H 0.574375 0.594419 0.130413 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7549(3) 0.65282(13) 0.12686(12) 0.0397(5) Uani 1 1 d . . . . .
H12 H 0.791696 0.639439 0.083683 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8294(3) 0.70126(14) 0.16428(13) 0.0445(6) Uani 1 1 d . . . . .
H13 H 0.913729 0.721322 0.144442 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7807(3) 0.71980(12) 0.22958(13) 0.0402(5) Uani 1 1 d . . . . .
H14 H 0.833910 0.751497 0.253498 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6505(2) 0.69133(10) 0.26103(11) 0.0292(4) Uani 1 1 d . . . . .
C16 C 0.5721(2) 0.64410(10) 0.22176(10) 0.0277(4) Uani 1 1 d . . . . .
C17 C 0.4291(2) 0.61684(9) 0.24478(10) 0.0258(4) Uani 1 1 d . . . . .
H17 H 0.376293 0.590947 0.212810 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2148(2) 0.59475(10) 0.31387(10) 0.0261(4) Uani 1 1 d . . . . .
H18A H 0.196658 0.564896 0.276072 0.031 Uiso 1 1 calc R U . . .
H18B H 0.133319 0.626020 0.310408 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2060(2) 0.56153(9) 0.38491(11) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.110850 0.536254 0.385535 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2057(2) 0.60714(9) 0.44544(11) 0.0255(4) Uani 1 1 d . . . . .
H20A H 0.138084 0.642115 0.433960 0.031 Uiso 1 1 calc R U . . .
H20B H 0.168447 0.587171 0.487713 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6302(2) 0.48030(10) 0.27905(11) 0.0287(4) Uani 1 1 d . . . . .
H21 H 0.627601 0.515247 0.308008 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8729(3) 0.52061(11) 0.23553(14) 0.0379(5) Uani 1 1 d . . . . .
H22A H 0.843868 0.556452 0.262451 0.057 Uiso 1 1 calc R U . . .
H22B H 0.892345 0.532896 0.187812 0.057 Uiso 1 1 calc R U . . .
H22C H 0.965574 0.502391 0.256308 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7662(3) 0.42036(13) 0.19154(14) 0.0470(6) Uani 1 1 d . . . . .
H23A H 0.680467 0.392376 0.197994 0.070 Uiso 1 1 calc R U . . .
H23B H 0.862170 0.399873 0.204784 0.070 Uiso 1 1 calc R U . . .
H23C H 0.768840 0.432640 0.142816 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5587(3) 0.30768(10) 0.32569(13) 0.0364(5) Uani 1 1 d . . . . .
H24 H 0.511934 0.292534 0.284199 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7932(4) 0.32539(17) 0.39560(14) 0.0617(9) Uani 1 1 d . . . . .
H25A H 0.720166 0.343682 0.427050 0.093 Uiso 1 1 calc R U . . .
H25B H 0.864570 0.356706 0.380256 0.093 Uiso 1 1 calc R U . . .
H25C H 0.850111 0.292921 0.419785 0.093 Uiso 1 1 calc R U . . .
C26 C 0.7990(3) 0.26469(14) 0.28444(13) 0.0474(6) Uani 1 1 d . . . . .
H26A H 0.833975 0.226373 0.305660 0.071 Uiso 1 1 calc R U . . .
H26B H 0.887677 0.288828 0.271064 0.071 Uiso 1 1 calc R U . . .
H26C H 0.734848 0.255783 0.243287 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2768(4) 0.46669(12) 0.15046(14) 0.0512(7) Uani 1 1 d . . . . .
H27 H 0.234639 0.458039 0.194114 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4075(5) 0.42981(17) 0.04759(17) 0.0733(10) Uani 1 1 d . . . . .
H28A H 0.382333 0.470893 0.030880 0.110 Uiso 1 1 calc R U . . .
H28B H 0.369359 0.399610 0.013946 0.110 Uiso 1 1 calc R U . . .
H28C H 0.518697 0.425799 0.053360 0.110 Uiso 1 1 calc R U . . .
C29 C 0.3397(3) 0.35655(11) 0.14359(14) 0.0458(6) Uani 1 1 d . . . . .
H29A H 0.298738 0.356789 0.190271 0.069 Uiso 1 1 calc R U . . .
H29B H 0.445517 0.341885 0.145710 0.069 Uiso 1 1 calc R U . . .
H29C H 0.277652 0.329538 0.113753 0.069 Uiso 1 1 calc R U . . .
MN1 Mn 0.49415(3) 0.55329(2) 0.46169(2) 0.01983(8) Uani 1 1 d . . . . .
MN2 Mn 0.37797(3) 0.42629(2) 0.37419(2) 0.02320(8) Uani 1 1 d . . . . .
N1 N 0.5762(2) 0.71217(8) 0.46084(9) 0.0256(3) Uani 1 1 d . . . . .
N2 N 0.36697(19) 0.62467(7) 0.30504(8) 0.0234(3) Uani 1 1 d . . . . .
N3 N 0.7467(2) 0.47522(8) 0.23554(9) 0.0291(4) Uani 1 1 d . . . . .
N4 N 0.7095(2) 0.29947(10) 0.33465(10) 0.0360(4) Uani 1 1 d . . . . .
N5 N 0.3355(3) 0.41945(9) 0.11482(11) 0.0423(5) Uani 1 1 d . . . . .
O1 O 0.31215(18) 0.72852(7) 0.37225(7) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.60689(18) 0.71202(7) 0.32216(8) 0.0307(3) Uani 1 1 d . . . . .
O3 O 0.60550(15) 0.59637(6) 0.38542(7) 0.0233(3) Uani 1 1 d . . . . .
O4 O 0.36315(15) 0.62791(6) 0.45666(7) 0.0221(3) Uani 1 1 d . . . . .
O5 O 0.33852(15) 0.52241(6) 0.39637(7) 0.0232(3) Uani 1 1 d . . . . .
O6 O 0.65424(15) 0.59189(6) 0.51815(7) 0.0244(3) Uani 1 1 d . . . . .
O7 O 0.41430(15) 0.52380(6) 0.54474(7) 0.0232(3) Uani 1 1 d . . . . .
O8 O 0.4739(2) 0.33399(8) 0.36811(11) 0.0496(5) Uani 1 1 d . . . . .
O9 O 0.52304(18) 0.44143(7) 0.28402(8) 0.0332(3) Uani 1 1 d . . . . .
O10 O 0.2740(4) 0.52090(9) 0.13025(12) 0.0768(8) Uani 1 1 d . . . . .
CL1 Cl 0.12644(6) 0.40363(3) 0.32040(3) 0.03895(13) Uani 1 1 d . . . . .
CO1 Co 0.47184(4) 0.66919(2) 0.38228(2) 0.02141(8) 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
C1 C2 1.375(3) . ?
C1 C6 1.414(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.398(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(3) . ?
C5 C7 1.437(3) . ?
C6 O1 1.306(2) . ?
C7 N1 1.283(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.478(3) . ?
C8 C9 1.519(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O6 1.421(2) . ?
C9 C10 1.508(3) . ?
C9 H9 0.9800 . ?
C10 O3 1.427(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.368(3) . ?
C11 C16 1.409(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(3) . ?
C14 H14 0.9300 . ?
C15 O2 1.304(3) . ?
C15 C16 1.416(3) . ?
C16 C17 1.437(3) . ?
C17 N2 1.283(3) . ?
C17 H17 0.9300 . ?
C18 N2 1.468(3) . ?
C18 C19 1.526(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O5 1.425(2) . ?
C19 C20 1.507(3) . ?
C19 H19 0.9800 . ?
C20 O4 1.431(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O9 1.247(3) . ?
C21 N3 1.317(3) . ?
C21 H21 0.9300 . ?
C22 N3 1.456(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.455(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O8 1.235(3) . ?
C24 N4 1.311(3) . ?
C24 H24 0.9300 . ?
C25 N4 1.452(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N4 1.446(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O10 1.226(3) . ?
C27 N5 1.325(3) . ?
C27 H27 0.9300 . ?
C28 N5 1.447(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N5 1.457(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
MN1 O7 1.8379(14) 3_666 ?
MN1 O7 1.8442(13) . ?
MN1 O6 1.9051(13) . ?
MN1 O5 1.9117(13) . ?
MN1 O4 1.9580(13) . ?
MN1 O3 1.9825(14) . ?
MN1 MN1 2.7102(6) 3_666 ?
MN1 CO1 2.9116(4) . ?
MN2 O6 2.1007(14) 3_666 ?
MN2 O5 2.1358(13) . ?
MN2 O8 2.1505(17) . ?
MN2 O9 2.1645(15) . ?
MN2 CL1 2.4079(6) . ?
N1 CO1 1.9461(17) . ?
N2 CO1 1.9455(16) . ?
O1 CO1 1.8760(15) . ?
O2 CO1 1.8858(14) . ?
O3 CO1 1.9389(14) . ?
O4 CO1 1.9263(13) . ?
O6 MN2 2.1007(14) 3_666 ?
O7 MN1 1.8379(14) 3_666 ?

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
C2 C1 C6 121.6(2) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C1 C2 C3 121.1(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 C7 118.2(2) . . ?
C6 C5 C7 122.1(2) . . ?
O1 C6 C1 118.91(19) . . ?
O1 C6 C5 123.9(2) . . ?
C1 C6 C5 117.13(19) . . ?
N1 C7 C5 127.26(19) . . ?
N1 C7 H7 116.4 . . ?
C5 C7 H7 116.4 . . ?
N1 C8 C9 112.82(16) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O6 C9 C10 105.98(16) . . ?
O6 C9 C8 111.38(17) . . ?
C10 C9 C8 112.31(17) . . ?
O6 C9 H9 109.0 . . ?
C10 C9 H9 109.0 . . ?
C8 C9 H9 109.0 . . ?
O3 C10 C9 107.13(16) . . ?
O3 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
O3 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C12 C11 C16 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C16 C11 H11 119.2 . . ?
C11 C12 C13 118.4(2) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
O2 C15 C16 124.46(19) . . ?
O2 C15 C14 118.3(2) . . ?
C16 C15 C14 117.1(2) . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 C17 117.65(19) . . ?
C15 C16 C17 121.94(19) . . ?
N2 C17 C16 126.53(19) . . ?
N2 C17 H17 116.7 . . ?
C16 C17 H17 116.7 . . ?
N2 C18 C19 111.81(15) . . ?
N2 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
O5 C19 C20 106.62(15) . . ?
O5 C19 C18 110.52(16) . . ?
C20 C19 C18 111.51(17) . . ?
O5 C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C18 C19 H19 109.4 . . ?
O4 C20 C19 107.08(15) . . ?
O4 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
O9 C21 N3 124.4(2) . . ?
O9 C21 H21 117.8 . . ?
N3 C21 H21 117.8 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 N4 125.0(2) . . ?
O8 C24 H24 117.5 . . ?
N4 C24 H24 117.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O10 C27 N5 125.0(3) . . ?
O10 C27 H27 117.5 . . ?
N5 C27 H27 117.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O7 MN1 O7 85.21(6) 3_666 . ?
O7 MN1 O6 97.30(6) 3_666 . ?
O7 MN1 O6 87.17(6) . . ?
O7 MN1 O5 86.33(6) 3_666 . ?
O7 MN1 O5 99.37(6) . . ?
O6 MN1 O5 172.80(6) . . ?
O7 MN1 O4 168.46(6) 3_666 . ?
O7 MN1 O4 95.53(6) . . ?
O6 MN1 O4 94.24(6) . . ?
O5 MN1 O4 82.18(6) . . ?
O7 MN1 O3 99.03(6) 3_666 . ?
O7 MN1 O3 168.24(6) . . ?
O6 MN1 O3 81.43(6) . . ?
O5 MN1 O3 91.88(6) . . ?
O4 MN1 O3 82.52(6) . . ?
O7 MN1 MN1 42.70(4) 3_666 3_666 ?
O7 MN1 MN1 42.52(4) . 3_666 ?
O6 MN1 MN1 93.01(4) . 3_666 ?
O5 MN1 MN1 93.86(4) . 3_666 ?
O4 MN1 MN1 136.89(4) . 3_666 ?
O3 MN1 MN1 140.59(4) . 3_666 ?
O7 MN1 CO1 139.29(4) 3_666 . ?
O7 MN1 CO1 135.49(4) . . ?
O6 MN1 CO1 87.30(4) . . ?
O5 MN1 CO1 85.90(4) . . ?
O4 MN1 CO1 41.04(4) . . ?
O3 MN1 CO1 41.48(4) . . ?
MN1 MN1 CO1 177.925(19) 3_666 . ?
O6 MN2 O5 87.89(5) 3_666 . ?
O6 MN2 O8 86.64(6) 3_666 . ?
O5 MN2 O8 164.70(7) . . ?
O6 MN2 O9 152.50(6) 3_666 . ?
O5 MN2 O9 96.17(6) . . ?
O8 MN2 O9 82.37(6) . . ?
O6 MN2 CL1 103.39(4) 3_666 . ?
O5 MN2 CL1 97.68(4) . . ?
O8 MN2 CL1 97.48(6) . . ?
O9 MN2 CL1 103.00(4) . . ?
C7 N1 C8 115.52(17) . . ?
C7 N1 CO1 122.34(15) . . ?
C8 N1 CO1 122.04(14) . . ?
C17 N2 C18 115.88(17) . . ?
C17 N2 CO1 122.51(14) . . ?
C18 N2 CO1 121.52(13) . . ?
C21 N3 C23 121.76(19) . . ?
C21 N3 C22 121.41(19) . . ?
C23 N3 C22 116.40(19) . . ?
C24 N4 C26 121.6(2) . . ?
C24 N4 C25 121.0(2) . . ?
C26 N4 C25 117.4(2) . . ?
C27 N5 C28 120.5(2) . . ?
C27 N5 C29 121.7(2) . . ?
C28 N5 C29 117.7(2) . . ?
C6 O1 CO1 125.46(13) . . ?
C15 O2 CO1 124.44(13) . . ?
C10 O3 CO1 120.05(12) . . ?
C10 O3 MN1 107.96(11) . . ?
CO1 O3 MN1 95.88(6) . . ?
C20 O4 CO1 120.57(11) . . ?
C20 O4 MN1 106.79(11) . . ?
CO1 O4 MN1 97.10(6) . . ?
C19 O5 MN1 115.64(11) . . ?
C19 O5 MN2 132.08(11) . . ?
MN1 O5 MN2 110.55(6) . . ?
C9 O6 MN1 117.04(11) . . ?
C9 O6 MN2 132.44(11) . 3_666 ?
MN1 O6 MN2 110.52(6) . 3_666 ?
MN1 O7 MN1 94.79(6) 3_666 . ?
C24 O8 MN2 133.59(16) . . ?
C21 O9 MN2 126.95(14) . . ?
O1 CO1 O2 93.80(7) . . ?
O1 CO1 O4 91.14(6) . . ?
O2 CO1 O4 169.57(6) . . ?
O1 CO1 O3 168.53(6) . . ?
O2 CO1 O3 92.27(6) . . ?
O4 CO1 O3 84.49(6) . . ?
O1 CO1 N2 86.42(7) . . ?
O2 CO1 N2 93.73(7) . . ?
O4 CO1 N2 95.74(6) . . ?
O3 CO1 N2 83.48(6) . . ?
O1 CO1 N1 94.21(7) . . ?
O2 CO1 N1 87.29(7) . . ?
O4 CO1 N1 83.19(6) . . ?
O3 CO1 N1 95.79(6) . . ?
N2 CO1 N1 178.77(7) . . ?
O1 CO1 MN1 132.07(5) . . ?
O2 CO1 MN1 134.12(5) . . ?
O4 CO1 MN1 41.86(4) . . ?
O3 CO1 MN1 42.63(4) . . ?
N2 CO1 MN1 89.41(5) . . ?
N1 CO1 MN1 89.38(5) . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.058

