# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_abs
_database_code_depnum_ccdc_archive 'CCDC 2014789'
loop_
_audit_author_name
_audit_author_address
'Shao-Liang Zheng'
;Harvard University
United States of America
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2021-04-01 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         ?
_chemical_formula_sum            'C72 H62 Cl Mn N2 O1.50'
_chemical_formula_weight         1069.62

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.107(5)
_cell_length_b                   18.725(3)
_cell_length_c                   20.875(3)
_cell_angle_alpha                90
_cell_angle_beta                 121.819(2)
_cell_angle_gamma                90
_cell_volume                     11993(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.299
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             4496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.310
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89512
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.274
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_full        25.088
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10636
_reflns_number_gt                7165
_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_cell_refinement       'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.37A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'

_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. All non-H atoms, including 
 the disorder fragments were located in difference-Fourier maps, and then 
 refined anisotropically. The restraints on bond lengths of the atomic 
 displacement parameters on each pair of disorder fragments (SAME 
 instructions of SHELXL-2014), as well as the restraints of the atomic 
 displacement parameters (SIMU/RIGU instructions of SHELXL-2014), have been 
 applied for the disorder refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+9.8073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10636
_refine_ls_number_parameters     770
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.19193(8) 0.65237(13) 0.47011(14) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.21687(9) 0.66805(13) 0.54798(14) 0.0219(6) Uani 1 1 d . . . . .
C3 C 0.20363(9) 0.72037(13) 0.57802(15) 0.0229(6) Uani 1 1 d . . . . .
H3 H 0.2208 0.7302 0.6305 0.027 Uiso 1 1 calc R U . . .
C4 C 0.16557(9) 0.75917(14) 0.53288(15) 0.0232(6) Uani 1 1 d . . . . .
C5 C 0.14084(9) 0.74235(14) 0.45664(15) 0.0231(6) Uani 1 1 d . . . . .
H5 H 0.1145 0.7679 0.4254 0.028 Uiso 1 1 calc R U . . .
C6 C 0.15298(9) 0.68958(14) 0.42408(15) 0.0235(6) Uani 1 1 d . . . . .
C7 C 0.25900(9) 0.62948(14) 0.59877(14) 0.0231(6) Uani 1 1 d . . . . .
C8 C 0.26021(10) 0.55993(15) 0.62217(16) 0.0334(7) Uani 1 1 d . . . . .
H8 H 0.2337 0.5352 0.6054 0.040 Uiso 1 1 calc R U . . .
C9 C 0.29925(11) 0.52607(16) 0.66932(17) 0.0386(8) Uani 1 1 d . . . . .
H9 H 0.2994 0.4783 0.6849 0.046 Uiso 1 1 calc R U . . .
C10 C 0.33802(11) 0.56111(17) 0.69399(17) 0.0396(8) Uani 1 1 d . . . . .
H10 H 0.3650 0.5377 0.7264 0.047 Uiso 1 1 calc R U . . .
C11 C 0.33741(10) 0.62998(18) 0.67143(18) 0.0431(8) Uani 1 1 d . . . . .
H11 H 0.3641 0.6544 0.6883 0.052 Uiso 1 1 calc R U . . .
C12 C 0.29823(10) 0.66422(17) 0.62426(17) 0.0366(7) Uani 1 1 d . . . . .
H12 H 0.2982 0.7121 0.6092 0.044 Uiso 1 1 calc R U . . .
C13 C 0.15272(9) 0.81920(14) 0.56351(16) 0.0273(6) Uani 1 1 d . . . . .
C14 C 0.15725(9) 0.81439(16) 0.63381(16) 0.0338(7) Uani 1 1 d . . . . .
H14 H 0.1681 0.7715 0.6621 0.041 Uiso 1 1 calc R U . . .
C15 C 0.14620(10) 0.87111(19) 0.66334(19) 0.0436(9) Uani 1 1 d . . . . .
H15 H 0.1492 0.8668 0.7112 0.052 Uiso 1 1 calc R U . . .
C16 C 0.13083(11) 0.93357(19) 0.6230(2) 0.0507(10) Uani 1 1 d . . . . .
H16 H 0.1236 0.9727 0.6433 0.061 Uiso 1 1 calc R U . . .
C17 C 0.12595(11) 0.93943(17) 0.5528(2) 0.0472(9) Uani 1 1 d . . . . .
H17 H 0.1153 0.9825 0.5249 0.057 Uiso 1 1 calc R U . . .
C18 C 0.13661(10) 0.88273(15) 0.52339(19) 0.0358(7) Uani 1 1 d . . . . .
H18 H 0.1329 0.8870 0.4750 0.043 Uiso 1 1 calc R U . . .
C19 C 0.12437(9) 0.67950(14) 0.34116(15) 0.0276(6) Uani 1 1 d . . . . .
C20 C 0.14108(10) 0.67693(15) 0.29439(16) 0.0342(7) Uani 1 1 d . . . . .
H20 H 0.1717 0.6742 0.3160 0.041 Uiso 1 1 calc R U . . .
C21 C 0.11340(12) 0.67834(18) 0.21645(18) 0.0459(9) Uani 1 1 d . . . . .
H21 H 0.1252 0.6768 0.1852 0.055 Uiso 1 1 calc R U . . .
C22 C 0.06917(13) 0.6820(2) 0.18442(19) 0.0548(10) Uani 1 1 d . . . . .
H22 H 0.0504 0.6848 0.1312 0.066 Uiso 1 1 calc R U . . .
C23 C 0.05210(11) 0.6815(2) 0.23014(18) 0.0519(9) Uani 1 1 d . . . . .
H23 H 0.0214 0.6826 0.2080 0.062 Uiso 1 1 calc R U . . .
C24 C 0.07929(10) 0.67957(17) 0.30772(17) 0.0388(8) Uani 1 1 d . . . . .
H24 H 0.0671 0.6783 0.3384 0.047 Uiso 1 1 calc R U . . .
C25 C 0.21044(9) 0.59939(13) 0.44158(14) 0.0224(6) Uani 1 1 d . . . . .
C26 C 0.24513(9) 0.61201(14) 0.43048(15) 0.0268(6) Uani 1 1 d . . . . .
H26 H 0.2589 0.6566 0.4349 0.032 Uiso 1 1 calc R U . . .
C27 C 0.25518(9) 0.54814(14) 0.41214(15) 0.0242(6) Uani 1 1 d . . . . .
H27 H 0.2769 0.5400 0.4005 0.029 Uiso 1 1 calc R U . . .
C28 C 0.22708(8) 0.49586(14) 0.41370(14) 0.0209(6) Uani 1 1 d . . . . .
C29 C 0.23121(8) 0.42188(13) 0.41070(14) 0.0211(6) Uani 1 1 d . . . . .
C30 C 0.20663(8) 0.36839(14) 0.41862(14) 0.0213(6) Uani 1 1 d . . . . .
C31 C 0.21256(9) 0.29352(14) 0.41770(14) 0.0234(6) Uani 1 1 d . . . . .
H31 H 0.2339 0.2702 0.4118 0.028 Uiso 1 1 calc R U . . .
C32 C 0.18167(8) 0.26118(14) 0.42694(14) 0.0230(6) Uani 1 1 d . . . . .
H32 H 0.1773 0.2113 0.4280 0.028 Uiso 1 1 calc R U . . .
C33 C 0.15766(9) 0.31576(14) 0.43446(14) 0.0220(6) Uani 1 1 d . . . . .
C34 C 0.12086(8) 0.31035(14) 0.44658(15) 0.0229(6) Uani 1 1 d . . . . .
C35 C 0.08196(9) 0.27442(14) 0.39370(15) 0.0245(6) Uani 1 1 d . . . . .
C36 C 0.04700(9) 0.27335(15) 0.40405(15) 0.0270(6) Uani 1 1 d . . . . .
H36 H 0.0213 0.2478 0.3694 0.032 Uiso 1 1 calc R U . . .
C37 C 0.04885(9) 0.30902(15) 0.46433(15) 0.0272(6) Uani 1 1 d . . . . .
C38 C 0.08741(9) 0.34268(14) 0.51635(15) 0.0258(6) Uani 1 1 d . . . . .
H38 H 0.0889 0.3673 0.5574 0.031 Uiso 1 1 calc R U . . .
C39 C 0.12393(9) 0.34165(13) 0.51055(15) 0.0232(6) Uani 1 1 d . . . . .
C40 C 0.07703(9) 0.23714(15) 0.32665(15) 0.0273(6) Uani 1 1 d . . . . .
C41 C 0.08641(9) 0.27035(17) 0.27700(15) 0.0319(7) Uani 1 1 d . . . . .
H41 H 0.0967 0.3182 0.2860 0.038 Uiso 1 1 calc R U . . .
C42 C 0.08080(10) 0.23404(19) 0.21472(17) 0.0420(8) Uani 1 1 d . . . . .
H42 H 0.0872 0.2573 0.1812 0.050 Uiso 1 1 calc R U . . .
C43 C 0.06611(10) 0.1646(2) 0.20089(18) 0.0443(9) Uani 1 1 d . . . . .
H43 H 0.0626 0.1400 0.1582 0.053 Uiso 1 1 calc R U . . .
C44 C 0.05652(10) 0.13067(18) 0.24935(18) 0.0419(8) Uani 1 1 d . . . . .
H44 H 0.0463 0.0828 0.2400 0.050 Uiso 1 1 calc R U . . .
C45 C 0.06186(9) 0.16691(16) 0.31165(17) 0.0346(7) Uani 1 1 d . . . . .
H45 H 0.0551 0.1435 0.3446 0.042 Uiso 1 1 calc R U . . .
C46 C 0.01179(9) 0.30973(17) 0.47603(15) 0.0310(7) Uani 1 1 d . . . . .
C47 C -0.00900(10) 0.24696(18) 0.47513(16) 0.0385(8) Uani 1 1 d . . . . .
H47 H -0.0001 0.2028 0.4652 0.046 Uiso 1 1 calc R U . . .
C48 C -0.04278(10) 0.2484(2) 0.48870(18) 0.0495(10) Uani 1 1 d . . . . .
H48 H -0.0569 0.2054 0.4879 0.059 Uiso 1 1 calc R U . . .
C49 C -0.05565(11) 0.3128(2) 0.50331(18) 0.0531(10) Uani 1 1 d . . . . .
H49 H -0.0789 0.3141 0.5123 0.064 Uiso 1 1 calc R U . . .
C50 C -0.03476(11) 0.3753(2) 0.50488(19) 0.0523(10) Uani 1 1 d . . . . .
H50 H -0.0436 0.4195 0.5151 0.063 Uiso 1 1 calc R U . . .
C51 C -0.00118(10) 0.37364(19) 0.49169(17) 0.0403(8) Uani 1 1 d . . . . .
H51 H 0.0132 0.4167 0.4933 0.048 Uiso 1 1 calc R U . . .
C52 C 0.16593(9) 0.36541(14) 0.57802(15) 0.0248(6) Uani 1 1 d . . . . .
C53 C 0.20251(9) 0.32215(15) 0.60818(15) 0.0271(6) Uani 1 1 d . . . . .
H53 H 0.2022 0.2810 0.5813 0.032 Uiso 1 1 calc R U . . .
C54 C 0.23956(10) 0.33837(16) 0.67712(16) 0.0352(7) Uani 1 1 d . . . . .
H54 H 0.2645 0.3084 0.6970 0.042 Uiso 1 1 calc R U . . .
C55 C 0.24049(10) 0.39758(17) 0.71702(18) 0.0410(8) Uani 1 1 d . . . . .
H55 H 0.2656 0.4079 0.7648 0.049 Uiso 1 1 calc R U . . .
C56 C 0.20484(10) 0.44136(17) 0.68718(18) 0.0423(8) Uani 1 1 d . . . . .
H56 H 0.2056 0.4827 0.7142 0.051 Uiso 1 1 calc R U . . .
C57 C 0.16778(10) 0.42622(16) 0.61827(17) 0.0338(7) Uani 1 1 d . . . . .
H57 H 0.1434 0.4574 0.5982 0.041 Uiso 1 1 calc R U . . .
C58 C 0.26865(9) 0.39757(13) 0.40360(15) 0.0218(6) Uani 1 1 d . . . . .
C59 C 0.31095(9) 0.40031(13) 0.46737(15) 0.0241(6) Uani 1 1 d . . . . .
C60 C 0.34569(9) 0.37879(14) 0.46054(17) 0.0285(7) Uani 1 1 d . . . . .
H60 H 0.3743 0.3784 0.5041 0.034 Uiso 1 1 calc R U . . .
C61 C 0.33955(10) 0.35786(15) 0.39169(17) 0.0304(7) Uani 1 1 d . . . . .
C62 C 0.29751(10) 0.35645(14) 0.32940(17) 0.0309(7) Uani 1 1 d . . . . .
H62 H 0.2930 0.3426 0.2820 0.037 Uiso 1 1 calc R U . . .
C63 C 0.26166(9) 0.37465(14) 0.33397(15) 0.0256(6) Uani 1 1 d . . . . .
C64 C 0.31988(9) 0.42812(15) 0.54246(16) 0.0306(7) Uani 1 1 d . . . . .
H64A H 0.3198 0.4805 0.5419 0.046 Uiso 1 1 calc R U . . .
H64B H 0.3484 0.4109 0.5830 0.046 Uiso 1 1 calc R U . . .
H64C H 0.2972 0.4110 0.5510 0.046 Uiso 1 1 calc R U . . .
C65 C 0.37804(11) 0.33791(18) 0.3859(2) 0.0475(9) Uani 1 1 d . . . . .
H65A H 0.3966 0.3799 0.3965 0.071 Uiso 1 1 calc R U . . .
H65B H 0.3678 0.3205 0.3349 0.071 Uiso 1 1 calc R U . . .
H65C H 0.3948 0.3003 0.4226 0.071 Uiso 1 1 calc R U . . .
C66 C 0.21638(10) 0.36947(15) 0.26535(15) 0.0320(7) Uani 1 1 d . . . . .
H66A H 0.2027 0.3250 0.2673 0.048 Uiso 1 1 calc R U . . .
H66B H 0.2179 0.3698 0.2199 0.048 Uiso 1 1 calc R U . . .
H66C H 0.1990 0.4102 0.2642 0.048 Uiso 1 1 calc R U . . .
C67 C 0.05187(10) 0.4751(2) 0.26041(19) 0.0504(9) Uani 1 1 d . . . . .
H67A H 0.0408 0.5224 0.2639 0.060 Uiso 1 1 calc R U . . .
H67B H 0.0424 0.4389 0.2833 0.060 Uiso 1 1 calc R U . . .
C68 C 0.03552(12) 0.4566(2) 0.1797(2) 0.0596(10) Uani 1 1 d . . . . .
H68A H 0.0070 0.4795 0.1452 0.072 Uiso 1 1 calc R U . . .
H68B H 0.0325 0.4043 0.1717 0.072 Uiso 1 1 calc R U . . .
C69 C 0.07024(13) 0.4859(2) 0.1675(2) 0.0630(11) Uani 1 1 d . . . . .
H69A H 0.0652 0.5371 0.1537 0.076 Uiso 1 1 calc R U . . .
H69B H 0.0712 0.4592 0.1275 0.076 Uiso 1 1 calc R U . . .
C70 C 0.11174(11) 0.47531(19) 0.24314(18) 0.0454(8) Uani 1 1 d . . . . .
H70A H 0.1255 0.4292 0.2444 0.054 Uiso 1 1 calc R U . . .
H70B H 0.1327 0.5143 0.2531 0.054 Uiso 1 1 calc R U . . .
N1 N 0.19861(7) 0.53037(11) 0.43026(11) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.17198(7) 0.38065(11) 0.42913(12) 0.0214(5) Uani 1 1 d . . . . .
O1 O 0.09935(6) 0.47596(11) 0.29831(11) 0.0401(5) Uani 1 1 d . . . . .
Cl1 Cl 0.09785(3) 0.52827(4) 0.45115(5) 0.0472(2) Uani 1 1 d . . . . .
Mn1 Mn 0.14373(2) 0.48046(2) 0.41821(2) 0.02566(13) Uani 1 1 d . . . . .
C1S C 0.0029(9) 0.8610(14) 0.3176(18) 0.160(7) Uani 0.225(6) 1 d D U P A -1
H1SA H -0.0067 0.8126 0.2979 0.240 Uiso 0.225(6) 1 calc R U P A -1
H1SB H -0.0015 0.8926 0.2767 0.240 Uiso 0.225(6) 1 calc R U P A -1
H1SC H 0.0339 0.8602 0.3572 0.240 Uiso 0.225(6) 1 calc R U P A -1
C2S C -0.0257(9) 0.8907(12) 0.3531(17) 0.150(6) Uani 0.225(6) 1 d D U P A -1
H2SA H -0.0569 0.8889 0.3125 0.180 Uiso 0.225(6) 1 calc R U P A -1
H2SB H -0.0216 0.8567 0.3926 0.180 Uiso 0.225(6) 1 calc R U P A -1
O1S O -0.0158(9) 0.9705(10) 0.3896(15) 0.161(6) Uani 0.225(6) 1 d D U P A -1
C3S C -0.001(2) 0.954(2) 0.475(2) 0.158(6) Uani 0.225(6) 1 d D U P A -1
H3SA H 0.0279 0.9303 0.4986 0.189 Uiso 0.225(6) 1 calc R U P A -1
H3SB H -0.0215 0.9186 0.4737 0.189 Uiso 0.225(6) 1 calc R U P A -1
C4S C 0.0039(15) 1.018(2) 0.5343(18) 0.142(8) Uani 0.225(6) 1 d D U P A -1
H4SA H 0.0134 0.9965 0.5836 0.213 Uiso 0.225(6) 1 calc R U P A -1
H4SB H 0.0254 1.0529 0.5397 0.213 Uiso 0.225(6) 1 calc R U P A -1
H4SC H -0.0244 1.0411 0.5146 0.213 Uiso 0.225(6) 1 calc R U P A -1
C1T C -0.0219(7) 0.8905(9) 0.2608(13) 0.142(7) Uani 0.275(6) 1 d D U P A -2
H1TA H -0.0013 0.8819 0.2446 0.214 Uiso 0.275(6) 1 calc R U P A -2
H1TB H -0.0357 0.8454 0.2606 0.214 Uiso 0.275(6) 1 calc R U P A -2
H1TC H -0.0444 0.9243 0.2262 0.214 Uiso 0.275(6) 1 calc R U P A -2
C2T C 0.0047(7) 0.9246(13) 0.3479(14) 0.155(6) Uani 0.275(6) 1 d D U P A -2
H2TA H 0.0279 0.8903 0.3809 0.186 Uiso 0.275(6) 1 calc R U P A -2
H2TB H 0.0193 0.9688 0.3467 0.186 Uiso 0.275(6) 1 calc R U P A -2
O1T O -0.0213(7) 0.9434(10) 0.3876(11) 0.162(5) Uani 0.275(6) 1 d D U P A -2
C3T C 0.0089(8) 1.0107(13) 0.4386(16) 0.173(6) Uani 0.275(6) 1 d D U P A -2
H3TA H 0.0016 1.0527 0.4051 0.208 Uiso 0.275(6) 1 calc R U P A -2
H3TB H 0.0398 0.9987 0.4586 0.208 Uiso 0.275(6) 1 calc R U P A -2
C4T C 0.0038(17) 1.0339(16) 0.5105(19) 0.152(8) Uani 0.275(6) 1 d D U P A -2
H4TA H 0.0231 1.0744 0.5372 0.227 Uiso 0.275(6) 1 calc R U P A -2
H4TB H -0.0265 1.0475 0.4915 0.227 Uiso 0.275(6) 1 calc R U P A -2
H4TC H 0.0119 0.9934 0.5451 0.227 Uiso 0.275(6) 1 calc R U P A -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
C1 C6 1.400(4) . ?
C1 C2 1.413(4) . ?
C1 C25 1.485(4) . ?
C2 C3 1.378(4) . ?
C2 C7 1.503(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C13 1.484(4) . ?
C5 C6 1.395(4) . ?
C5 H5 0.9500 . ?
C6 C19 1.488(4) . ?
C7 C8 1.383(4) . ?
C7 C12 1.385(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 C18 1.393(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.392(4) . ?
C19 C20 1.393(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.342(3) . ?
C25 C26 1.409(4) . ?
C26 C27 1.362(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.422(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(4) . ?
C28 N1 1.403(3) . ?
C29 C30 1.405(3) . ?
C29 C58 1.506(4) . ?
C30 N2 1.398(3) . ?
C30 C31 1.420(4) . ?
C31 C32 1.369(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.402(4) . ?
C32 H32 0.9500 . ?
C33 N2 1.348(3) . ?
C33 C34 1.481(4) . ?
C34 C39 1.408(4) . ?
C34 C35 1.417(4) . ?
C35 C36 1.388(4) . ?
C35 C40 1.488(4) . ?
C36 C37 1.395(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 C46 1.482(4) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C52 1.493(4) . ?
C40 C41 1.395(4) . ?
C40 C45 1.395(4) . ?
C41 C42 1.384(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.385(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.390(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.386(4) . ?
C52 C57 1.396(4) . ?
C53 C54 1.387(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.401(4) . ?
C58 C63 1.405(4) . ?
C59 C60 1.394(4) . ?
C59 C64 1.516(4) . ?
C60 C61 1.390(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(4) . ?
C61 C65 1.504(4) . ?
C62 C63 1.390(4) . ?
C62 H62 0.9500 . ?
C63 C66 1.505(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 O1 1.461(4) . ?
C67 C68 1.503(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.507(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.511(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O1 1.439(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
N1 Mn1 2.083(2) . ?
N2 Mn1 2.083(2) . ?
O1 Mn1 2.147(2) . ?
Cl1 Mn1 2.2849(9) . ?
C1S C2S 1.65(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S O1S 1.63(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O1S C3S 1.60(3) . ?
C3S C4S 1.66(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C1T C2T 1.67(2) . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C2T O1T 1.58(2) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
O1T C3T 1.64(2) . ?
C3T C4T 1.66(2) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.1(2) . . ?
C6 C1 C25 124.0(2) . . ?
C2 C1 C25 116.8(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C7 119.1(2) . . ?
C1 C2 C7 120.4(2) . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C13 120.5(2) . . ?
C3 C4 C13 121.7(2) . . ?
C4 C5 C6 122.8(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C19 116.9(2) . . ?
C1 C6 C19 124.4(2) . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 C2 122.2(2) . . ?
C12 C7 C2 119.7(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 C4 121.1(3) . . ?
C18 C13 C4 120.9(3) . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 C6 119.6(3) . . ?
C20 C19 C6 121.9(3) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
N1 C25 C26 111.1(2) . . ?
N1 C25 C1 123.0(2) . . ?
C26 C25 C1 125.5(2) . . ?
C27 C26 C25 106.9(2) . . ?
C27 C26 H26 126.5 . . ?
C25 C26 H26 126.5 . . ?
C26 C27 C28 107.4(2) . . ?
C26 C27 H27 126.3 . . ?
C28 C27 H27 126.3 . . ?
C29 C28 N1 125.2(2) . . ?
C29 C28 C27 125.9(2) . . ?
N1 C28 C27 108.2(2) . . ?
C28 C29 C30 127.8(2) . . ?
C28 C29 C58 115.2(2) . . ?
C30 C29 C58 116.8(2) . . ?
N2 C30 C29 125.1(2) . . ?
N2 C30 C31 108.5(2) . . ?
C29 C30 C31 126.4(2) . . ?
C32 C31 C30 107.2(2) . . ?
C32 C31 H31 126.4 . . ?
C30 C31 H31 126.4 . . ?
C31 C32 C33 106.9(2) . . ?
C31 C32 H32 126.5 . . ?
C33 C32 H32 126.5 . . ?
N2 C33 C32 111.2(2) . . ?
N2 C33 C34 119.6(2) . . ?
C32 C33 C34 129.3(2) . . ?
C39 C34 C35 119.1(2) . . ?
C39 C34 C33 120.3(2) . . ?
C35 C34 C33 120.6(2) . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 C40 118.1(2) . . ?
C34 C35 C40 122.2(2) . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 118.4(2) . . ?
C38 C37 C46 119.2(2) . . ?
C36 C37 C46 122.4(3) . . ?
C37 C38 C39 122.3(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 119.0(2) . . ?
C38 C39 C52 116.9(2) . . ?
C34 C39 C52 123.5(2) . . ?
C41 C40 C45 118.3(3) . . ?
C41 C40 C35 122.3(3) . . ?
C45 C40 C35 119.4(3) . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C40 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C51 C46 C47 119.1(3) . . ?
C51 C46 C37 119.6(3) . . ?
C47 C46 C37 121.2(3) . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C53 C52 C57 118.1(3) . . ?
C53 C52 C39 120.3(2) . . ?
C57 C52 C39 120.9(2) . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 120.9(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C52 120.4(3) . . ?
C56 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
C59 C58 C63 120.3(2) . . ?
C59 C58 C29 118.7(2) . . ?
C63 C58 C29 120.9(2) . . ?
C60 C59 C58 118.8(2) . . ?
C60 C59 C64 119.5(2) . . ?
C58 C59 C64 121.7(2) . . ?
C61 C60 C59 121.7(3) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C62 C61 C60 118.4(3) . . ?
C62 C61 C65 121.5(3) . . ?
C60 C61 C65 120.2(3) . . ?
C61 C62 C63 122.1(3) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C62 C63 C58 118.7(3) . . ?
C62 C63 C66 120.2(2) . . ?
C58 C63 C66 121.1(2) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O1 C67 C68 105.4(3) . . ?
O1 C67 H67A 110.7 . . ?
C68 C67 H67A 110.7 . . ?
O1 C67 H67B 110.7 . . ?
C68 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C67 C68 C69 103.6(3) . . ?
C67 C68 H68A 111.0 . . ?
C69 C68 H68A 111.0 . . ?
C67 C68 H68B 111.0 . . ?
C69 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
C68 C69 C70 103.4(3) . . ?
C68 C69 H69A 111.1 . . ?
C70 C69 H69A 111.1 . . ?
C68 C69 H69B 111.1 . . ?
C70 C69 H69B 111.1 . . ?
H69A C69 H69B 109.0 . . ?
O1 C70 C69 106.2(3) . . ?
O1 C70 H70A 110.5 . . ?
C69 C70 H70A 110.5 . . ?
O1 C70 H70B 110.5 . . ?
C69 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
C25 N1 C28 106.3(2) . . ?
C25 N1 Mn1 130.35(17) . . ?
C28 N1 Mn1 122.51(16) . . ?
C33 N2 C30 106.2(2) . . ?
C33 N2 Mn1 129.09(17) . . ?
C30 N2 Mn1 123.85(16) . . ?
C70 O1 C67 109.7(2) . . ?
C70 O1 Mn1 125.27(18) . . ?
C67 O1 Mn1 124.97(19) . . ?
N1 Mn1 N2 90.55(8) . . ?
N1 Mn1 O1 103.67(8) . . ?
N2 Mn1 O1 96.54(8) . . ?
N1 Mn1 Cl1 125.63(6) . . ?
N2 Mn1 Cl1 135.19(6) . . ?
O1 Mn1 Cl1 98.75(6) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C1S 118.9(18) . . ?
O1S C2S H2SA 107.6 . . ?
C1S C2S H2SA 107.6 . . ?
O1S C2S H2SB 107.6 . . ?
C1S C2S H2SB 107.6 . . ?
H2SA C2S H2SB 107.0 . . ?
C3S O1S C2S 102.2(19) . . ?
O1S C3S C4S 123(3) . . ?
O1S C3S H3SA 106.7 . . ?
C4S C3S H3SA 106.7 . . ?
O1S C3S H3SB 106.7 . . ?
C4S C3S H3SB 106.7 . . ?
H3SA C3S H3SB 106.6 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
O1T C2T C1T 119.7(17) . . ?
O1T C2T H2TA 107.4 . . ?
C1T C2T H2TA 107.4 . . ?
O1T C2T H2TB 107.4 . . ?
C1T C2T H2TB 107.4 . . ?
H2TA C2T H2TB 106.9 . . ?
C2T O1T C3T 97.9(17) . . ?
O1T C3T C4T 116(2) . . ?
O1T C3T H3TA 108.3 . . ?
C4T C3T H3TA 108.3 . . ?
O1T C3T H3TB 108.3 . . ?
C4T C3T H3TB 108.3 . . ?
H3TA C3T H3TB 107.4 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.5(4) . . . . ?
C25 C1 C2 C3 175.2(2) . . . . ?
C6 C1 C2 C7 -179.5(2) . . . . ?
C25 C1 C2 C7 -2.8(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C2 C3 C4 178.0(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C13 -175.4(2) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C13 C4 C5 C6 175.7(2) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C19 -177.4(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
C25 C1 C6 C5 -174.7(2) . . . . ?
C2 C1 C6 C19 178.4(2) . . . . ?
C25 C1 C6 C19 1.9(4) . . . . ?
C3 C2 C7 C8 106.0(3) . . . . ?
C1 C2 C7 C8 -76.0(3) . . . . ?
C3 C2 C7 C12 -73.2(3) . . . . ?
C1 C2 C7 C12 104.8(3) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
C2 C7 C8 C9 -179.3(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C7 -0.3(5) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C2 C7 C12 C11 179.6(3) . . . . ?
C5 C4 C13 C14 141.6(3) . . . . ?
C3 C4 C13 C14 -41.7(4) . . . . ?
C5 C4 C13 C18 -39.8(4) . . . . ?
C3 C4 C13 C18 136.9(3) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C4 C13 C14 C15 178.5(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C13 -0.6(5) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
C4 C13 C18 C17 -177.9(3) . . . . ?
C5 C6 C19 C24 -43.2(4) . . . . ?
C1 C6 C19 C24 140.2(3) . . . . ?
C5 C6 C19 C20 130.4(3) . . . . ?
C1 C6 C19 C20 -46.3(4) . . . . ?
C24 C19 C20 C21 3.4(4) . . . . ?
C6 C19 C20 C21 -170.2(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C23 -2.5(5) . . . . ?
C21 C22 C23 C24 2.0(6) . . . . ?
C22 C23 C24 C19 1.3(5) . . . . ?
C20 C19 C24 C23 -4.0(5) . . . . ?
C6 C19 C24 C23 169.8(3) . . . . ?
C6 C1 C25 N1 -85.2(3) . . . . ?
C2 C1 C25 N1 98.2(3) . . . . ?
C6 C1 C25 C26 101.7(3) . . . . ?
C2 C1 C25 C26 -74.8(3) . . . . ?
N1 C25 C26 C27 -0.4(3) . . . . ?
C1 C25 C26 C27 173.3(2) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C26 C27 C28 C29 -168.6(3) . . . . ?
C26 C27 C28 N1 2.5(3) . . . . ?
N1 C28 C29 C30 4.3(4) . . . . ?
C27 C28 C29 C30 174.0(3) . . . . ?
N1 C28 C29 C58 -171.0(2) . . . . ?
C27 C28 C29 C58 -1.3(4) . . . . ?
C28 C29 C30 N2 1.9(4) . . . . ?
C58 C29 C30 N2 177.1(2) . . . . ?
C28 C29 C30 C31 -177.8(3) . . . . ?
C58 C29 C30 C31 -2.6(4) . . . . ?
N2 C30 C31 C32 0.5(3) . . . . ?
C29 C30 C31 C32 -179.8(2) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C32 C33 N2 0.9(3) . . . . ?
C31 C32 C33 C34 -179.2(3) . . . . ?
N2 C33 C34 C39 -58.9(3) . . . . ?
C32 C33 C34 C39 121.2(3) . . . . ?
N2 C33 C34 C35 120.3(3) . . . . ?
C32 C33 C34 C35 -59.5(4) . . . . ?
C39 C34 C35 C36 2.8(4) . . . . ?
C33 C34 C35 C36 -176.5(2) . . . . ?
C39 C34 C35 C40 -177.1(2) . . . . ?
C33 C34 C35 C40 3.6(4) . . . . ?
C34 C35 C36 C37 2.1(4) . . . . ?
C40 C35 C36 C37 -178.0(3) . . . . ?
C35 C36 C37 C38 -3.4(4) . . . . ?
C35 C36 C37 C46 179.0(3) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C46 C37 C38 C39 177.4(3) . . . . ?
C37 C38 C39 C34 5.2(4) . . . . ?
C37 C38 C39 C52 -166.8(2) . . . . ?
C35 C34 C39 C38 -6.3(4) . . . . ?
C33 C34 C39 C38 172.9(2) . . . . ?
C35 C34 C39 C52 165.1(2) . . . . ?
C33 C34 C39 C52 -15.6(4) . . . . ?
C36 C35 C40 C41 128.8(3) . . . . ?
C34 C35 C40 C41 -51.3(4) . . . . ?
C36 C35 C40 C45 -50.2(4) . . . . ?
C34 C35 C40 C45 129.7(3) . . . . ?
C45 C40 C41 C42 -0.1(4) . . . . ?
C35 C40 C41 C42 -179.1(3) . . . . ?
C40 C41 C42 C43 -0.3(5) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 C43 C44 C45 -0.1(5) . . . . ?
C43 C44 C45 C40 -0.4(5) . . . . ?
C41 C40 C45 C44 0.5(4) . . . . ?
C35 C40 C45 C44 179.5(3) . . . . ?
C38 C37 C46 C51 49.4(4) . . . . ?
C36 C37 C46 C51 -133.0(3) . . . . ?
C38 C37 C46 C47 -127.5(3) . . . . ?
C36 C37 C46 C47 50.1(4) . . . . ?
C51 C46 C47 C48 0.9(4) . . . . ?
C37 C46 C47 C48 177.9(3) . . . . ?
C46 C47 C48 C49 -0.1(5) . . . . ?
C47 C48 C49 C50 -0.4(5) . . . . ?
C48 C49 C50 C51 0.2(5) . . . . ?
C49 C50 C51 C46 0.6(5) . . . . ?
C47 C46 C51 C50 -1.2(4) . . . . ?
C37 C46 C51 C50 -178.2(3) . . . . ?
C38 C39 C52 C53 126.9(3) . . . . ?
C34 C39 C52 C53 -44.7(4) . . . . ?
C38 C39 C52 C57 -44.0(4) . . . . ?
C34 C39 C52 C57 144.4(3) . . . . ?
C57 C52 C53 C54 1.2(4) . . . . ?
C39 C52 C53 C54 -170.0(3) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C53 C54 C55 C56 -1.6(5) . . . . ?
C54 C55 C56 C57 1.1(5) . . . . ?
C55 C56 C57 C52 0.6(5) . . . . ?
C53 C52 C57 C56 -1.7(4) . . . . ?
C39 C52 C57 C56 169.4(3) . . . . ?
C28 C29 C58 C59 75.7(3) . . . . ?
C30 C29 C58 C59 -100.1(3) . . . . ?
C28 C29 C58 C63 -102.3(3) . . . . ?
C30 C29 C58 C63 81.9(3) . . . . ?
C63 C58 C59 C60 -1.0(4) . . . . ?
C29 C58 C59 C60 -179.1(2) . . . . ?
C63 C58 C59 C64 177.0(2) . . . . ?
C29 C58 C59 C64 -1.0(4) . . . . ?
C58 C59 C60 C61 2.9(4) . . . . ?
C64 C59 C60 C61 -175.2(2) . . . . ?
C59 C60 C61 C62 -2.1(4) . . . . ?
C59 C60 C61 C65 177.5(3) . . . . ?
C60 C61 C62 C63 -0.5(4) . . . . ?
C65 C61 C62 C63 179.9(3) . . . . ?
C61 C62 C63 C58 2.3(4) . . . . ?
C61 C62 C63 C66 -177.5(3) . . . . ?
C59 C58 C63 C62 -1.5(4) . . . . ?
C29 C58 C63 C62 176.5(2) . . . . ?
C59 C58 C63 C66 178.3(2) . . . . ?
C29 C58 C63 C66 -3.7(4) . . . . ?
O1 C67 C68 C69 -29.2(4) . . . . ?
C67 C68 C69 C70 34.1(4) . . . . ?
C68 C69 C70 O1 -26.8(4) . . . . ?
C26 C25 N1 C28 2.0(3) . . . . ?
C1 C25 N1 C28 -171.9(2) . . . . ?
C26 C25 N1 Mn1 -167.44(18) . . . . ?
C1 C25 N1 Mn1 18.7(4) . . . . ?
C29 C28 N1 C25 168.5(2) . . . . ?
C27 C28 N1 C25 -2.7(3) . . . . ?
C29 C28 N1 Mn1 -21.1(3) . . . . ?
C27 C28 N1 Mn1 167.72(16) . . . . ?
C32 C33 N2 C30 -0.6(3) . . . . ?
C34 C33 N2 C30 179.5(2) . . . . ?
C32 C33 N2 Mn1 168.94(17) . . . . ?
C34 C33 N2 Mn1 -10.9(3) . . . . ?
C29 C30 N2 C33 -179.7(2) . . . . ?
C31 C30 N2 C33 0.1(3) . . . . ?
C29 C30 N2 Mn1 10.1(3) . . . . ?
C31 C30 N2 Mn1 -170.16(17) . . . . ?
C69 C70 O1 C67 8.8(4) . . . . ?
C69 C70 O1 Mn1 -169.6(2) . . . . ?
C68 C67 O1 C70 12.9(4) . . . . ?
C68 C67 O1 Mn1 -168.7(2) . . . . ?
C1S C2S O1S C3S -119(4) . . . . ?
C2S O1S C3S C4S -167(4) . . . . ?
C1T C2T O1T C3T -148.8(17) . . . . ?
C2T O1T C3T C4T -162(2) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.066



