# Electronic Supplementary Material (ESI) for ChemComm.
# 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_cu_nBuOPcMnCl_acetone_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1895297'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-03 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_chemical_formula_sum            'C64 H80 Cl Mn N8 O8'
_chemical_formula_moiety         'C64 H80 Cl Mn N8 O8'
_chemical_formula_weight         1179.75
_chemical_absolute_configuration syn
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

#------------------------------------------------
_cell_length_a                   11.5975(5)
_cell_length_b                   15.2196(7)
_cell_length_c                   17.3722(9)
_cell_angle_alpha                88.379(4)
_cell_angle_beta                 75.385(4)
_cell_angle_gamma                84.439(3)
_cell_volume                     2953.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      66.70

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.066

_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            43876
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         66.976
_diffrn_reflns_theta_full        66.976
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

#==========================================================================
# 8. REFINEMENT DATA

_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)'
_reflns_number_total             10107
_reflns_number_gt                8422
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10107
_refine_ls_number_parameters     904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.214
_refine_ls_shift/su_mean         0.000



_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+2.8350P] where P=(Fo²+2Fc²)/3'


#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_hydrogens   mixed

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'
Cl Cl 0.3639 0.7018 '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'


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 0.67352(4) 0.30569(3) 0.45064(3) 0.03281(14) Uani 1 1 d . . . . .
Cl1 Cl 0.77573(7) 0.22590(5) 0.53754(5) 0.0476(2) Uani 1 1 d . . . . .
O1 O 0.2109(2) 0.30170(18) 0.68967(15) 0.0617(7) Uani 1 1 d . . . . .
N1 N 0.5440(2) 0.36598(15) 0.53273(14) 0.0339(5) Uani 1 1 d . . . . .
C1 C 0.4408(2) 0.32891(19) 0.57026(17) 0.0360(6) Uani 1 1 d . . . . .
O2 O 0.4588(2) 0.59823(15) 0.68649(15) 0.0564(6) Uani 1 1 d . . . . .
N2 N 0.6324(2) 0.49937(15) 0.55269(14) 0.0348(5) Uani 1 1 d . . . . .
C2 C 0.3748(3) 0.3849(2) 0.63610(18) 0.0385(6) Uani 1 1 d . . . . .
O3 O 0.76468(19) 0.65408(13) 0.57351(13) 0.0427(5) Uani 1 1 d . . . . .
N3 N 0.7590(2) 0.41296(15) 0.44239(14) 0.0339(5) Uani 1 1 d . . . . .
C3 C 0.2671(3) 0.3747(2) 0.69279(19) 0.0431(7) Uani 1 1 d . . . . .
O4 O 1.1036(2) 0.49467(17) 0.31796(14) 0.0520(6) Uani 1 1 d . . . . .
N4 N 0.9276(2) 0.37044(17) 0.33132(14) 0.0379(5) Uani 1 1 d . . . . .
C4 C 0.2277(3) 0.4408(2) 0.7490(2) 0.0472(8) Uani 1 1 d . . . . .
H4 H 0.155925 0.435953 0.789225 0.057 Uiso 1 1 calc R U . . .
N5 N 0.7817(2) 0.26307(15) 0.34958(14) 0.0355(5) Uani 1 1 d . . . . .
O5 O 1.1284(2) 0.31691(18) 0.18136(15) 0.0577(6) Uani 1 1 d . . . . .
C5 C 0.2908(3) 0.5142(2) 0.7480(2) 0.0476(8) Uani 1 1 d . . . . .
H5 H 0.260288 0.558105 0.787567 0.057 Uiso 1 1 calc R U . . .
N6 N 0.6885(2) 0.13265(16) 0.32617(15) 0.0380(5) Uani 1 1 d . . . . .
O6 O 0.8500(2) 0.03793(15) 0.18272(15) 0.0537(6) Uani 1 1 d . . . . .
C6 C 0.3970(3) 0.5260(2) 0.69122(19) 0.0439(7) Uani 1 1 d . . . . .
C7 C 0.4400(3) 0.45807(19) 0.63510(18) 0.0369(6) Uani 1 1 d . . . . .
N7 N 0.5664(2) 0.21566(15) 0.43973(14) 0.0338(5) Uani 1 1 d . . . . .
O7 O 0.5648(2) -0.02625(14) 0.31020(16) 0.0556(6) Uani 1 1 d . . . . .
N8 N 0.4012(2) 0.25548(16) 0.55348(14) 0.0366(5) Uani 1 1 d . . . . .
O8 O 0.24050(19) 0.11869(15) 0.57935(13) 0.0470(5) Uani 1 1 d . . . . .
C8 C 0.5469(2) 0.44438(19) 0.56950(17) 0.0346(6) Uani 1 1 d . . . . .
C9 C 0.7310(3) 0.48367(18) 0.49384(17) 0.0343(6) Uani 1 1 d . . . . .
C10 C 0.8280(3) 0.54082(19) 0.47571(17) 0.0361(6) Uani 1 1 d . . . . .
C11 C 0.8485(3) 0.61813(19) 0.51087(18) 0.0392(6) Uani 1 1 d . . . . .
C12 C 0.9585(3) 0.6526(2) 0.47880(19) 0.0433(7) Uani 1 1 d . . . . .
H12 H 0.975142 0.704657 0.501248 0.052 Uiso 1 1 calc R U . . .
C14 C 1.0245(3) 0.5370(2) 0.38010(18) 0.0404(7) Uani 1 1 d . . . . .
C13 C 1.0436(3) 0.6132(2) 0.41551(19) 0.0439(7) Uani 1 1 d . . . . .
H13 H 1.116887 0.638967 0.395810 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9146(3) 0.5017(2) 0.41124(18) 0.0382(6) Uani 1 1 d . . . . .
C17 C 0.8859(2) 0.2989(2) 0.31176(17) 0.0369(6) Uani 1 1 d . . . . .
C16 C 0.8694(3) 0.42253(19) 0.39136(17) 0.0357(6) Uani 1 1 d . . . . .
C19 C 1.0570(3) 0.2491(2) 0.18689(19) 0.0453(7) Uani 1 1 d . . . . .
C18 C 0.9484(3) 0.2441(2) 0.24352(18) 0.0401(7) Uani 1 1 d . . . . .
C20 C 1.0960(3) 0.1798(2) 0.13413(19) 0.0500(8) Uani 1 1 d . . . . .
H20 H 1.171547 0.180122 0.096816 0.060 Uiso 1 1 calc R U . . .
C21 C 1.0272(3) 0.1093(2) 0.13417(19) 0.0475(8) Uani 1 1 d . . . . .
H21 H 1.057202 0.062715 0.097166 0.057 Uiso 1 1 calc R U . . .
C22 C 0.9166(3) 0.1061(2) 0.18687(19) 0.0431(7) Uani 1 1 d . . . . .
C23 C 0.8785(3) 0.1736(2) 0.24349(18) 0.0382(6) Uani 1 1 d . . . . .
C24 C 0.7743(2) 0.18749(19) 0.30989(17) 0.0359(6) Uani 1 1 d . . . . .
C25 C 0.5927(2) 0.14612(18) 0.38700(18) 0.0348(6) Uani 1 1 d . . . . .
C26 C 0.4988(2) 0.08643(19) 0.40794(19) 0.0373(6) Uani 1 1 d . . . . .
C27 C 0.4846(3) 0.00520(19) 0.37712(19) 0.0402(7) Uani 1 1 d . . . . .
C28 C 0.3864(3) -0.0380(2) 0.4177(2) 0.0435(7) Uani 1 1 d . . . . .
H28 H 0.375091 -0.093837 0.399132 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3047(3) -0.0020(2) 0.4842(2) 0.0425(7) Uani 1 1 d . . . . .
H29 H 0.238964 -0.033901 0.509707 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3155(3) 0.0792(2) 0.51473(18) 0.0384(6) Uani 1 1 d . . . . .
C31 C 0.4155(2) 0.12248(19) 0.47502(18) 0.0354(6) Uani 1 1 d . . . . .
C32 C 0.4590(2) 0.20364(19) 0.49285(17) 0.0342(6) Uani 1 1 d . . . . .
C33 C 0.0899(3) 0.2977(3) 0.7315(2) 0.0580(9) Uani 1 1 d . . . . .
H33A H 0.049673 0.260921 0.702072 0.070 Uiso 1 1 calc R U . A 1
H33B H 0.047391 0.357679 0.737332 0.070 Uiso 1 1 calc R U . A 1
C34 C 0.0876(5) 0.2565(5) 0.8150(4) 0.0568(17) Uani 0.737(10) 1 d . . P B 1
H34A H 0.124387 0.194851 0.807838 0.068 Uiso 0.737(10) 1 calc R U P B 1
H34B H 0.137649 0.289538 0.840324 0.068 Uiso 0.737(10) 1 calc R U P B 1
C35 C -0.0346(5) 0.2565(4) 0.8703(3) 0.069(2) Uani 0.737(10) 1 d . . P B 1
H35A H -0.088167 0.230620 0.842652 0.082 Uiso 0.737(10) 1 calc R U P B 1
H35B H -0.067151 0.318190 0.884095 0.082 Uiso 0.737(10) 1 calc R U P B 1
C36 C -0.0343(10) 0.2052(10) 0.9456(8) 0.100(4) Uani 0.737(10) 1 d . . P B 1
H36A H 0.013243 0.148382 0.932537 0.151 Uiso 0.737(10) 1 calc R U P B 1
H36B H -0.116653 0.195080 0.973498 0.151 Uiso 0.737(10) 1 calc R U P B 1
H36C H 0.000540 0.238876 0.979965 0.151 Uiso 0.737(10) 1 calc R U P B 1
C34' C 0.0527(14) 0.2308(10) 0.7917(8) 0.042(4) Uani 0.263(10) 1 d . . P B 2
H34C H 0.030851 0.174756 0.785476 0.051 Uiso 0.263(10) 1 d R U P B 2
H34D H 0.030851 0.174756 0.785476 0.051 Uiso 0.263(10) 1 d R U P B 2
C35' C 0.0594(10) 0.2745(9) 0.8695(7) 0.039(4) Uani 0.263(10) 1 d . . P B 2
H35C H 0.008188 0.331070 0.877222 0.047 Uiso 0.263(10) 1 calc R U P B 2
H35D H 0.142812 0.287285 0.865544 0.047 Uiso 0.263(10) 1 calc R U P B 2
C36' C 0.018(2) 0.213(2) 0.9415(16) 0.067(6) Uani 0.263(10) 1 d . . P B 2
H36D H -0.065289 0.200883 0.945604 0.101 Uiso 0.263(10) 1 calc R U P B 2
H36E H 0.022088 0.241765 0.990232 0.101 Uiso 0.263(10) 1 calc R U P B 2
H36F H 0.069212 0.157433 0.934159 0.101 Uiso 0.263(10) 1 calc R U P B 2
C37 C 0.4216(3) 0.6597(2) 0.7512(2) 0.0513(8) Uani 1 1 d . . . . .
H37A H 0.333149 0.669980 0.765649 0.062 Uiso 1 1 calc R U . . .
H37B H 0.454171 0.716734 0.733736 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4626(4) 0.6272(3) 0.8227(3) 0.0714(11) Uani 1 1 d . . . . .
H38A H 0.549971 0.630165 0.813474 0.086 Uiso 1 1 calc R U . C 1
H38B H 0.444740 0.565258 0.834717 0.086 Uiso 1 1 calc R U . C 1
C39 C 0.3877(14) 0.6935(7) 0.8980(5) 0.082(3) Uani 0.603(15) 1 d . . P D 1
H39A H 0.404035 0.755354 0.883881 0.098 Uiso 0.603(15) 1 calc R U P D 1
H39B H 0.300741 0.689603 0.906268 0.098 Uiso 0.603(15) 1 calc R U P D 1
C40 C 0.4233(15) 0.6688(10) 0.9754(6) 0.137(6) Uani 0.603(15) 1 d . . P D 1
H40A H 0.414623 0.606078 0.986919 0.206 Uiso 0.603(15) 1 calc R U P D 1
H40B H 0.371300 0.704326 1.019112 0.206 Uiso 0.603(15) 1 calc R U P D 1
H40C H 0.506709 0.680340 0.969796 0.206 Uiso 0.603(15) 1 calc R U P D 1
C40' C 0.5435(17) 0.6615(15) 0.9339(11) 0.121(8) Uani 0.397(15) 1 d . . P D 2
H40D H 0.626212 0.664829 0.902954 0.181 Uiso 0.397(15) 1 calc R U P D 2
H40E H 0.533896 0.601769 0.955687 0.181 Uiso 0.397(15) 1 calc R U P D 2
H40F H 0.524717 0.704063 0.977602 0.181 Uiso 0.397(15) 1 calc R U P D 2
C39' C 0.4581(15) 0.6831(10) 0.8798(9) 0.071(4) Uani 0.397(15) 1 d . . P D 2
H39C H 0.375274 0.688831 0.913877 0.086 Uiso 0.397(15) 1 calc R U P D 2
H39D H 0.474070 0.741604 0.855183 0.086 Uiso 0.397(15) 1 calc R U P D 2
C41 C 0.7973(3) 0.7308(2) 0.6076(2) 0.0447(7) Uani 1 1 d . . . . .
H41A H 0.809800 0.779010 0.567789 0.054 Uiso 1 1 calc R U . . .
H41B H 0.872745 0.715940 0.623955 0.054 Uiso 1 1 calc R U . . .
C42 C 0.6986(3) 0.7599(2) 0.6784(2) 0.0460(7) Uani 1 1 d . . . . .
H42A H 0.693309 0.714241 0.720577 0.055 Uiso 1 1 calc R U . . .
H42B H 0.621522 0.766494 0.663150 0.055 Uiso 1 1 calc R U . . .
C43 C 0.7202(3) 0.8470(2) 0.7103(2) 0.0501(8) Uani 1 1 d . . . . .
H43A H 0.719745 0.893276 0.669191 0.060 Uiso 1 1 calc R U . . .
H43B H 0.800310 0.841390 0.721313 0.060 Uiso 1 1 calc R U . . .
C44 C 0.6266(4) 0.8754(3) 0.7860(3) 0.0676(11) Uani 1 1 d . . . . .
H44A H 0.645570 0.931099 0.804778 0.101 Uiso 1 1 calc R U . . .
H44B H 0.626576 0.829850 0.826973 0.101 Uiso 1 1 calc R U . . .
H44C H 0.547496 0.883694 0.774926 0.101 Uiso 1 1 calc R U . . .
C45 C 1.2232(3) 0.5191(2) 0.2947(2) 0.0512(8) Uani 1 1 d . . . . .
H45A H 1.277357 0.468179 0.268784 0.061 Uiso 1 1 calc R U . . .
H45B H 1.248460 0.534469 0.342580 0.061 Uiso 1 1 calc R U . . .
C46 C 1.2341(5) 0.5976(3) 0.2374(3) 0.0825(14) Uani 1 1 d . . . . .
H46A H 1.217244 0.579852 0.187205 0.099 Uiso 1 1 calc R U . E 1
H46B H 1.173237 0.646026 0.260967 0.099 Uiso 1 1 calc R U . E 1
C48 C 1.3781(16) 0.6876(11) 0.2706(11) 0.141(8) Uani 0.452(12) 1 d . . P F 1
H48A H 1.461176 0.701988 0.252352 0.170 Uiso 0.452(12) 1 calc R U P F 1
H48B H 1.365463 0.660292 0.323461 0.170 Uiso 0.452(12) 1 calc R U P F 1
H48C H 1.324058 0.741726 0.273291 0.170 Uiso 0.452(12) 1 calc R U P F 1
C48' C 1.306(2) 0.6797(12) 0.1195(11) 0.234(13) Uani 0.548(12) 1 d . . P F 2
H48D H 1.364815 0.676127 0.067732 0.351 Uiso 0.548(12) 1 calc R U P F 2
H48E H 1.301087 0.738882 0.141650 0.351 Uiso 0.548(12) 1 calc R U P F 2
H48F H 1.227727 0.668004 0.112849 0.351 Uiso 0.548(12) 1 calc R U P F 2
C47 C 1.3553(9) 0.6308(9) 0.2190(8) 0.096(5) Uani 0.53(2) 1 d . . P F 1
H47A H 1.415155 0.578903 0.214145 0.115 Uiso 0.53(2) 1 calc R U P F 1
H47B H 1.368924 0.659857 0.166240 0.115 Uiso 0.53(2) 1 calc R U P F 1
C47' C 1.349(5) 0.6055(17) 0.1808(14) 0.48(5) Uani 0.47(2) 1 d . . P F 2
H47C H 1.382124 0.548950 0.153608 0.579 Uiso 0.47(2) 1 calc R U P F 2
H47D H 1.407763 0.627310 0.206320 0.579 Uiso 0.47(2) 1 calc R U P F 2
C49 C 1.0741(4) 0.4027(3) 0.1602(2) 0.0702(12) Uani 1 1 d . . . . .
H49A H 1.132442 0.446665 0.158316 0.084 Uiso 1 1 calc R U . G 1
H49B H 1.003543 0.420088 0.204354 0.084 Uiso 1 1 calc R U . G 1
C53 C 0.7457(3) 0.0656(3) 0.1518(2) 0.0623(10) Uani 1 1 d . . . . .
H53A H 0.723886 0.129463 0.162010 0.075 Uiso 1 1 calc R U . H 1
H53B H 0.677481 0.033877 0.181558 0.075 Uiso 1 1 calc R U . H 1
C50 C 1.0343(13) 0.4112(7) 0.0837(6) 0.093(4) Uani 0.518(13) 1 d . . P I 1
H50A H 0.993122 0.470601 0.079625 0.111 Uiso 0.518(13) 1 calc R U P I 1
H50B H 0.978300 0.366584 0.082071 0.111 Uiso 0.518(13) 1 calc R U P I 1
C52 C 1.201(2) 0.4787(14) -0.0126(11) 0.203(12) Uani 0.518(13) 1 d . . P I 1
H52A H 1.261977 0.473405 -0.063057 0.304 Uiso 0.518(13) 1 calc R U P I 1
H52B H 1.235453 0.498649 0.028957 0.304 Uiso 0.518(13) 1 calc R U P I 1
H52C H 1.134724 0.521674 -0.018592 0.304 Uiso 0.518(13) 1 calc R U P I 1
C51 C 1.156(2) 0.3953(8) 0.0090(7) 0.142(9) Uani 0.518(13) 1 d . . P I 1
H51A H 1.217585 0.354801 0.025818 0.171 Uiso 0.518(13) 1 calc R U P I 1
H51B H 1.136512 0.368851 -0.036878 0.171 Uiso 0.518(13) 1 calc R U P I 1
C50' C 1.1525(17) 0.4232(13) 0.0839(9) 0.169(11) Uani 0.482(13) 1 d . . P I 2
H50C H 1.145244 0.488444 0.086598 0.203 Uiso 0.482(13) 1 calc R U P I 2
H50D H 1.231548 0.405038 0.094349 0.203 Uiso 0.482(13) 1 calc R U P I 2
C52' C 1.2818(18) 0.4428(12) -0.0469(9) 0.134(7) Uani 0.482(13) 1 d . . P I 2
H52D H 1.293057 0.399638 -0.089606 0.201 Uiso 0.482(13) 1 calc R U P I 2
H52E H 1.356063 0.442864 -0.029802 0.201 Uiso 0.482(13) 1 calc R U P I 2
H52F H 1.260738 0.501694 -0.066473 0.201 Uiso 0.482(13) 1 calc R U P I 2
C51' C 1.170(6) 0.415(4) 0.031(2) 0.51(6) Uani 0.482(13) 1 d . . P I 2
H51C H 1.096753 0.441245 0.016506 0.611 Uiso 0.482(13) 1 calc R U P I 2
H51D H 1.170570 0.350893 0.025499 0.611 Uiso 0.482(13) 1 calc R U P I 2
C54 C 0.7659(14) 0.0477(8) 0.0567(8) 0.045(3) Uani 0.53(3) 1 d . . P J 1
H54A H 0.840695 0.072399 0.027706 0.054 Uiso 0.53(3) 1 calc R U P J 1
H54B H 0.776934 -0.016830 0.047742 0.054 Uiso 0.53(3) 1 calc R U P J 1
C55 C 0.6664(10) 0.0861(11) 0.0220(8) 0.057(3) Uani 0.53(3) 1 d . . P J 1
H55A H 0.589955 0.066254 0.053959 0.068 Uiso 0.53(3) 1 calc R U P J 1
H55B H 0.660812 0.151245 0.025261 0.068 Uiso 0.53(3) 1 calc R U P J 1
C56 C 0.6836(16) 0.0601(10) -0.0626(8) 0.083(4) Uani 0.53(3) 1 d . . P J 1
H56A H 0.616032 0.086450 -0.082352 0.125 Uiso 0.53(3) 1 calc R U P J 1
H56B H 0.688093 -0.004374 -0.066160 0.125 Uiso 0.53(3) 1 calc R U P J 1
H56C H 0.758058 0.081049 -0.094881 0.125 Uiso 0.53(3) 1 calc R U P J 1
C54' C 0.7654(17) 0.0238(18) 0.0816(13) 0.071(5) Uani 0.47(3) 1 d . . P J 2
H54C H 0.780184 -0.040488 0.089769 0.086 Uiso 0.47(3) 1 calc R U P J 2
H54D H 0.837579 0.044147 0.044458 0.086 Uiso 0.47(3) 1 calc R U P J 2
C55' C 0.6604(11) 0.0416(19) 0.0459(11) 0.072(6) Uani 0.47(3) 1 d . . P J 2
H55C H 0.643442 0.106325 0.042150 0.086 Uiso 0.47(3) 1 calc R U P J 2
H55D H 0.589976 0.019079 0.083288 0.086 Uiso 0.47(3) 1 calc R U P J 2
C56' C 0.6717(19) 0.003(3) -0.036(2) 0.171(19) Uani 0.47(3) 1 d . . P J 2
H56D H 0.596849 0.017245 -0.051610 0.257 Uiso 0.47(3) 1 calc R U P J 2
H56E H 0.687802 -0.061731 -0.033275 0.257 Uiso 0.47(3) 1 calc R U P J 2
H56F H 0.737589 0.027071 -0.074519 0.257 Uiso 0.47(3) 1 calc R U P J 2
C57 C 0.5688(4) -0.1176(3) 0.2917(3) 0.0690(12) Uani 1 1 d . . . . .
H57B H 0.486777 -0.136462 0.306803 0.083 Uiso 1 1 calc R U . K 1
H57A H 0.617179 -0.153086 0.322948 0.083 Uiso 1 1 calc R U . K 1
C58 C 0.6225(7) -0.1345(5) 0.2042(5) 0.070(2) Uani 0.566(6) 1 d . . P L 1
H58A H 0.690480 -0.097769 0.186790 0.084 Uiso 0.566(6) 1 calc R U P L 1
H58B H 0.656268 -0.196901 0.198407 0.084 Uiso 0.566(6) 1 calc R U P L 1
C60 C 0.6184(13) -0.1782(11) 0.0701(7) 0.161(7) Uani 0.566(6) 1 d . . P L 1
H60A H 0.560508 -0.183964 0.038443 0.241 Uiso 0.566(6) 1 calc R U P L 1
H60B H 0.647961 -0.236969 0.085247 0.241 Uiso 0.566(6) 1 calc R U P L 1
H60C H 0.685618 -0.147917 0.038483 0.241 Uiso 0.566(6) 1 calc R U P L 1
C59 C 0.5519(11) -0.1196(7) 0.1521(6) 0.097(3) Uani 0.566(6) 1 d . . P L 1
H59A H 0.543607 -0.055912 0.138997 0.116 Uiso 0.566(6) 1 calc R U P L 1
H59B H 0.471186 -0.138500 0.175892 0.116 Uiso 0.566(6) 1 calc R U P L 1
C58' C 0.4839(10) -0.1196(7) 0.2463(6) 0.072(3) Uani 0.434(6) 1 d . . P L 2
H58C H 0.507251 -0.082466 0.198220 0.086 Uiso 0.434(6) 1 calc R U P L 2
H58D H 0.404782 -0.094482 0.278037 0.086 Uiso 0.434(6) 1 calc R U P L 2
C60' C 0.5850(11) -0.2341(14) 0.1634(9) 0.141(8) Uani 0.434(6) 1 d . . P L 2
H60D H 0.592370 -0.190820 0.120059 0.211 Uiso 0.434(6) 1 calc R U P L 2
H60E H 0.586861 -0.293374 0.142190 0.211 Uiso 0.434(6) 1 calc R U P L 2
H60F H 0.651585 -0.232061 0.188404 0.211 Uiso 0.434(6) 1 calc R U P L 2
C59' C 0.4741(15) -0.2140(9) 0.2214(9) 0.109(5) Uani 0.434(6) 1 d . . P L 2
H59C H 0.465972 -0.255136 0.267191 0.131 Uiso 0.434(6) 1 calc R U P L 2
H59D H 0.405101 -0.216400 0.197914 0.131 Uiso 0.434(6) 1 calc R U P L 2
C61 C 0.1456(3) 0.0706(2) 0.6256(2) 0.0476(8) Uani 1 1 d . . . . .
H61A H 0.122454 0.092836 0.680925 0.057 Uiso 1 1 calc R U . . .
H61B H 0.174894 0.007387 0.627124 0.057 Uiso 1 1 calc R U . . .
C62 C 0.0366(3) 0.0795(3) 0.5916(2) 0.0525(8) Uani 1 1 d . . . . .
H62A H 0.059629 0.056647 0.536500 0.063 Uiso 1 1 calc R U . . .
H62B H 0.007895 0.142723 0.589571 0.063 Uiso 1 1 calc R U . . .
C63 C -0.0642(3) 0.0295(3) 0.6409(3) 0.0653(11) Uani 1 1 d . . . . .
H63A H -0.126150 0.027524 0.611041 0.078 Uiso 1 1 calc R U . . .
H63B H -0.032165 -0.032068 0.648078 0.078 Uiso 1 1 calc R U . . .
C64 C -0.1216(4) 0.0686(4) 0.7210(3) 0.0822(14) Uani 1 1 d . . . . .
H64A H -0.150000 0.130529 0.714760 0.123 Uiso 1 1 calc R U . . .
H64B H -0.062995 0.065146 0.753164 0.123 Uiso 1 1 calc R U . . .
H64C H -0.189403 0.035793 0.747479 0.123 Uiso 1 1 calc R U . . .


_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 N1 1.964(2) . ?
Mn1 N5 1.968(2) . ?
Mn1 N3 1.974(2) . ?
Mn1 N7 1.980(2) . ?
Mn1 Cl1 2.3830(9) . ?
O1 C3 1.351(4) . ?
O1 C33 1.414(4) . ?
N1 C1 1.375(4) . ?
N1 C8 1.377(4) . ?
C1 N8 1.315(4) . ?
C1 C2 1.452(4) . ?
O2 C6 1.359(4) . ?
O2 C37 1.435(4) . ?
N2 C8 1.330(4) . ?
N2 C9 1.335(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.403(4) . ?
O3 C11 1.351(4) . ?
O3 C41 1.448(4) . ?
N3 C9 1.379(4) . ?
N3 C16 1.380(4) . ?
C3 C4 1.384(4) . ?
O4 C14 1.359(4) . ?
O4 C45 1.426(4) . ?
N4 C17 1.320(4) . ?
N4 C16 1.327(4) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
N5 C17 1.376(4) . ?
N5 C24 1.378(4) . ?
O5 C19 1.370(4) . ?
O5 C49 1.472(5) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
N6 C25 1.330(4) . ?
N6 C24 1.331(4) . ?
O6 C22 1.366(4) . ?
O6 C53 1.464(5) . ?
C6 C7 1.407(4) . ?
C7 C8 1.459(4) . ?
N7 C32 1.376(4) . ?
N7 C25 1.380(4) . ?
O7 C27 1.358(4) . ?
O7 C57 1.429(4) . ?
N8 C32 1.330(4) . ?
O8 C30 1.350(4) . ?
O8 C61 1.439(3) . ?
C9 C10 1.455(4) . ?
C10 C15 1.404(4) . ?
C10 C11 1.408(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9500 . ?
C14 C13 1.390(4) . ?
C14 C15 1.406(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.443(4) . ?
C17 C18 1.460(4) . ?
C19 C20 1.382(5) . ?
C19 C18 1.397(4) . ?
C18 C23 1.406(4) . ?
C20 C21 1.398(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(4) . ?
C23 C24 1.448(4) . ?
C25 C26 1.455(4) . ?
C26 C31 1.399(4) . ?
C26 C27 1.401(4) . ?
C27 C28 1.393(4) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(4) . ?
C31 C32 1.448(4) . ?
C33 C34' 1.454(14) . ?
C33 C34 1.559(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.498(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.505(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34' C35' 1.545(18) . ?
C34' H34C 0.9300 . ?
C34' H34D 0.9300 . ?
C35' C36' 1.55(3) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 C38 1.494(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39' 1.314(15) . ?
C38 C39 1.679(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.529(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40' C39' 1.536(19) . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C41 C42 1.496(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.518(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.521(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.528(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47' 1.45(4) . ?
C46 C47 1.494(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C47 1.35(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48' C47' 1.66(3) . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C49 C50' 1.451(11) . ?
C49 C50 1.513(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C53 C54' 1.348(17) . ?
C53 C54 1.636(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C50 C51 1.66(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 C51 1.42(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C50' C51' 0.90(4) . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C52' C51' 1.70(4) . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C51' H51C 0.9900 . ?
C51' H51D 0.9900 . ?
C54 C55 1.495(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.492(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54' C55' 1.50(2) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' C56' 1.521(19) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57 C58' 1.411(11) . ?
C57 C58 1.509(8) . ?
C57 H57B 0.9900 . ?
C57 H57A 0.9900 . ?
C58 C59 1.366(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C60 C59 1.676(15) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C58' C59' 1.535(15) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C60' C59' 1.43(2) . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C61 C62 1.519(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.520(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.495(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
N1 Mn1 N5 164.94(10) . . ?
N1 Mn1 N3 88.11(10) . . ?
N5 Mn1 N3 89.86(10) . . ?
N1 Mn1 N7 90.11(10) . . ?
N5 Mn1 N7 88.00(10) . . ?
N3 Mn1 N7 164.98(10) . . ?
N1 Mn1 Cl1 97.56(7) . . ?
N5 Mn1 Cl1 97.50(8) . . ?
N3 Mn1 Cl1 96.64(7) . . ?
N7 Mn1 Cl1 98.38(7) . . ?
C3 O1 C33 120.7(3) . . ?
C1 N1 C8 108.9(2) . . ?
C1 N1 Mn1 123.78(19) . . ?
C8 N1 Mn1 126.76(18) . . ?
N8 C1 N1 129.1(3) . . ?
N8 C1 C2 121.9(3) . . ?
N1 C1 C2 109.0(3) . . ?
C6 O2 C37 117.2(3) . . ?
C8 N2 C9 122.0(2) . . ?
C3 C2 C7 122.5(3) . . ?
C3 C2 C1 130.7(3) . . ?
C7 C2 C1 106.8(3) . . ?
C11 O3 C41 115.1(2) . . ?
C9 N3 C16 107.9(2) . . ?
C9 N3 Mn1 126.82(19) . . ?
C16 N3 Mn1 124.46(19) . . ?
O1 C3 C4 125.1(3) . . ?
O1 C3 C2 118.5(3) . . ?
C4 C3 C2 116.4(3) . . ?
C14 O4 C45 119.0(3) . . ?
C17 N4 C16 123.5(3) . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C17 N5 C24 108.5(2) . . ?
C17 N5 Mn1 124.83(19) . . ?
C24 N5 Mn1 126.23(19) . . ?
C19 O5 C49 114.2(3) . . ?
C4 C5 C6 122.7(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C25 N6 C24 121.9(2) . . ?
C22 O6 C53 112.6(3) . . ?
O2 C6 C5 124.4(3) . . ?
O2 C6 C7 119.2(3) . . ?
C5 C6 C7 116.4(3) . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 C8 106.6(3) . . ?
C6 C7 C8 133.0(3) . . ?
C32 N7 C25 107.6(2) . . ?
C32 N7 Mn1 124.62(19) . . ?
C25 N7 Mn1 127.06(18) . . ?
C27 O7 C57 118.2(3) . . ?
C1 N8 C32 123.1(2) . . ?
C30 O8 C61 118.2(2) . . ?
N2 C8 N1 128.0(2) . . ?
N2 C8 C7 123.3(3) . . ?
N1 C8 C7 108.7(2) . . ?
N2 C9 N3 127.1(3) . . ?
N2 C9 C10 123.4(3) . . ?
N3 C9 C10 109.6(2) . . ?
C15 C10 C11 120.6(3) . . ?
C15 C10 C9 106.0(2) . . ?
C11 C10 C9 133.3(3) . . ?
O3 C11 C12 123.5(3) . . ?
O3 C11 C10 119.6(3) . . ?
C12 C11 C10 116.8(3) . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
O4 C14 C13 125.0(3) . . ?
O4 C14 C15 118.0(3) . . ?
C13 C14 C15 117.0(3) . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C10 C15 C14 121.8(3) . . ?
C10 C15 C16 107.1(2) . . ?
C14 C15 C16 131.0(3) . . ?
N4 C17 N5 127.9(3) . . ?
N4 C17 C18 123.0(3) . . ?
N5 C17 C18 109.0(3) . . ?
N4 C16 N3 127.4(3) . . ?
N4 C16 C15 123.1(3) . . ?
N3 C16 C15 109.4(2) . . ?
O5 C19 C20 118.1(3) . . ?
O5 C19 C18 124.5(3) . . ?
C20 C19 C18 117.4(3) . . ?
C19 C18 C23 120.9(3) . . ?
C19 C18 C17 132.7(3) . . ?
C23 C18 C17 106.3(3) . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
O6 C22 C21 119.5(3) . . ?
O6 C22 C23 123.0(3) . . ?
C21 C22 C23 117.6(3) . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 C24 132.3(3) . . ?
C18 C23 C24 106.9(3) . . ?
N6 C24 N5 128.5(3) . . ?
N6 C24 C23 122.2(3) . . ?
N5 C24 C23 109.2(2) . . ?
N6 C25 N7 126.9(3) . . ?
N6 C25 C26 123.4(3) . . ?
N7 C25 C26 109.6(2) . . ?
C31 C26 C27 120.8(3) . . ?
C31 C26 C25 106.3(2) . . ?
C27 C26 C25 132.8(3) . . ?
O7 C27 C28 124.0(3) . . ?
O7 C27 C26 119.2(3) . . ?
C28 C27 C26 116.8(3) . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 122.2(3) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
O8 C30 C29 126.0(3) . . ?
O8 C30 C31 117.8(3) . . ?
C29 C30 C31 116.2(3) . . ?
C26 C31 C30 122.0(3) . . ?
C26 C31 C32 106.7(2) . . ?
C30 C31 C32 131.2(3) . . ?
N8 C32 N7 127.2(3) . . ?
N8 C32 C31 122.9(3) . . ?
N7 C32 C31 109.8(2) . . ?
O1 C33 C34' 122.3(7) . . ?
O1 C33 C34 108.0(3) . . ?
O1 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O1 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C33 114.7(5) . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 112.7(6) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34' C35' 103.4(11) . . ?
C33 C34' H34C 128.9 . . ?
C35' C34' H34C 127.7 . . ?
C33 C34' H34D 128.9 . . ?
C35' C34' H34D 127.7 . . ?
H34C C34' H34D 0.0 . . ?
C34' C35' C36' 110.5(14) . . ?
C34' C35' H35C 109.5 . . ?
C36' C35' H35C 109.5 . . ?
C34' C35' H35D 109.5 . . ?
C36' C35' H35D 109.5 . . ?
H35C C35' H35D 108.1 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
O2 C37 C38 112.1(3) . . ?
O2 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O2 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39' C38 C37 118.9(7) . . ?
C37 C38 C39 106.3(5) . . ?
C37 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C38 112.0(9) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C38 C39' C40' 117.5(13) . . ?
C38 C39' H39C 107.9 . . ?
C40' C39' H39C 107.9 . . ?
C38 C39' H39D 107.9 . . ?
C40' C39' H39D 107.9 . . ?
H39C C39' H39D 107.2 . . ?
O3 C41 C42 108.7(3) . . ?
O3 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O3 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 C43 111.1(3) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 112.7(3) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C45 C46 111.6(3) . . ?
O4 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
O4 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C47' C46 C45 118.1(13) . . ?
C47 C46 C45 112.6(6) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C48 C47 C46 118.2(11) . . ?
C48 C47 H47A 107.8 . . ?
C46 C47 H47A 107.8 . . ?
C48 C47 H47B 107.8 . . ?
C46 C47 H47B 107.8 . . ?
H47A C47 H47B 107.1 . . ?
C46 C47' C48' 99(3) . . ?
C46 C47' H47C 111.9 . . ?
C48' C47' H47C 111.9 . . ?
C46 C47' H47D 111.9 . . ?
C48' C47' H47D 111.9 . . ?
H47C C47' H47D 109.6 . . ?
C50' C49 O5 103.3(7) . . ?
O5 C49 C50 119.1(5) . . ?
O5 C49 H49A 107.5 . . ?
C50 C49 H49A 107.5 . . ?
O5 C49 H49B 107.5 . . ?
C50 C49 H49B 107.5 . . ?
H49A C49 H49B 107.0 . . ?
C54' C53 O6 105.6(9) . . ?
O6 C53 C54 114.4(6) . . ?
O6 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
O6 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C49 C50 C51 107.3(12) . . ?
C49 C50 H50A 110.2 . . ?
C51 C50 H50A 110.2 . . ?
C49 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C52 C51 C50 107.8(11) . . ?
C52 C51 H51A 110.1 . . ?
C50 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
C50 C51 H51B 110.1 . . ?
H51A C51 H51B 108.5 . . ?
C51' C50' C49 146(4) . . ?
C51' C50' H50C 100.3 . . ?
C49 C50' H50C 100.3 . . ?
C51' C50' H50D 100.3 . . ?
C49 C50' H50D 100.3 . . ?
H50C C50' H50D 104.3 . . ?
C51' C52' H52D 109.5 . . ?
C51' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C50' C51' C52' 135(6) . . ?
C50' C51' H51C 103.4 . . ?
C52' C51' H51C 103.4 . . ?
C50' C51' H51D 103.4 . . ?
C52' C51' H51D 103.4 . . ?
H51C C51' H51D 105.2 . . ?
C55 C54 C53 115.0(9) . . ?
C55 C54 H54A 108.5 . . ?
C53 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
C53 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C56 C55 C54 112.7(10) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54' C55' 111.2(13) . . ?
C53 C54' H54C 109.4 . . ?
C55' C54' H54C 109.4 . . ?
C53 C54' H54D 109.4 . . ?
C55' C54' H54D 109.4 . . ?
H54C C54' H54D 108.0 . . ?
C54' C55' C56' 117.4(12) . . ?
C54' C55' H55C 108.0 . . ?
C56' C55' H55C 108.0 . . ?
C54' C55' H55D 108.0 . . ?
C56' C55' H55D 108.0 . . ?
H55C C55' H55D 107.2 . . ?
C55' C56' H56D 109.5 . . ?
C55' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C58' C57 O7 103.9(6) . . ?
O7 C57 C58 111.3(4) . . ?
O7 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
O7 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
H57B C57 H57A 108.0 . . ?
C59 C58 C57 119.3(7) . . ?
C59 C58 H58A 107.5 . . ?
C57 C58 H58A 107.5 . . ?
C59 C58 H58B 107.5 . . ?
C57 C58 H58B 107.5 . . ?
H58A C58 H58B 107.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59 C60 107.2(9) . . ?
C58 C59 H59A 110.3 . . ?
C60 C59 H59A 110.3 . . ?
C58 C59 H59B 110.3 . . ?
C60 C59 H59B 110.3 . . ?
H59A C59 H59B 108.5 . . ?
C57 C58' C59' 111.6(9) . . ?
C57 C58' H58C 109.3 . . ?
C59' C58' H58C 109.3 . . ?
C57 C58' H58D 109.3 . . ?
C59' C58' H58D 109.3 . . ?
H58C C58' H58D 108.0 . . ?
C59' C60' H60D 109.5 . . ?
C59' C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C59' C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C60' C59' C58' 102.9(13) . . ?
C60' C59' H59C 111.2 . . ?
C58' C59' H59C 111.2 . . ?
C60' C59' H59D 111.2 . . ?
C58' C59' H59D 111.2 . . ?
H59C C59' H59D 109.1 . . ?
O8 C61 C62 111.9(3) . . ?
O8 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
O8 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C63 111.9(3) . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 114.1(4) . . ?
C64 C63 H63A 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.064



# start Validation Reply Form
_vrf_SHFSU01_cu_nBuOPcMnCl_acetone_0m_a 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Prolate, dissorded carbons on butyl chains, many refinements and dissorder modelling already implemented.
;
_vrf_PLAT080_cu_nBuOPcMnCl_acetone_0m_a 
;
PROBLEM: Maximum Shift/Error ............................       0.21 Why ? 
RESPONSE: Prolate, dissorded carbons on butyl chains, many refinements and dissorder modelling already implemented.
;
_vrf_PLAT213_cu_nBuOPcMnCl_acetone_0m_a 
;
PROBLEM: Atom C47'            has ADP max/min Ratio .....        6.1 prolat
RESPONSE: Dissorded carbon on butyl chain.
;
_vrf_PLAT410_cu_nBuOPcMnCl_acetone_0m_a 
;
PROBLEM: Short Intra H...H Contact  H49A     ..H50C     .       1.36 Ang.  
RESPONSE: Dissorded butyl chain.
;
_vrf_PLAT220_cu_nBuOPcMnCl_acetone_0m_a 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: All elements correctly assigned, possible from dissorded butyl chain.
;
_vrf_PLAT242_cu_nBuOPcMnCl_acetone_0m_a 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C46 Check 
RESPONSE: Dissorded butyl chain.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_zw506_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1895307'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-03 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H186 F12 Mn2 N16 O14 S16 Sb2'
_chemical_formula_weight         3411.38

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'
F F 0.0727 0.0534 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   16.1626(10)
_cell_length_b                   16.4059(13)
_cell_length_c                   18.7657(17)
_cell_angle_alpha                104.879(7)
_cell_angle_beta                 110.295(5)
_cell_angle_gamma                103.963(5)
_cell_volume                     4200.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      66.83

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    6.176
_shelx_estimated_absorpt_T_min   0.262
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4263
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50638
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.707
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             14356
_reflns_number_gt                9280
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] 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         14356
_refine_ls_number_parameters     935
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.2999
_refine_ls_R_factor_gt           0.2499
_refine_ls_wR_factor_ref         0.6259
_refine_ls_wR_factor_gt          0.5851
_refine_ls_goodness_of_fit_ref   2.354
_refine_ls_restrained_S_all      2.295
_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
Sb1 Sb 0.82437(12) 0.0911(2) 0.15723(11) 0.1041(11) Uani 1 1 d . U . . .
Mn1 Mn 0.53959(17) 0.2826(2) 0.57800(17) 0.0367(7) Uani 1 1 d . . . . .
S1 S 0.2497(3) 0.1029(4) 0.2183(3) 0.0557(13) Uani 1 1 d . . . . .
S2 S 0.1608(3) 0.3448(4) 0.4878(4) 0.0565(13) Uani 1 1 d . . . . .
S3 S 0.3229(3) 0.5223(4) 0.6628(3) 0.0575(13) Uani 1 1 d . . . . .
S4 S 0.6887(6) 0.5219(6) 0.9374(4) 0.094(3) Uani 1 1 d . . . . .
S5 S 0.7276(11) 0.3215(9) 0.9331(6) 0.129(5) Uani 1 1 d . . . . .
S6 S 0.8456(3) 0.1171(4) 0.6679(3) 0.0550(13) Uani 1 1 d . . . . .
S7 S 0.8326(3) 0.1498(4) 0.4953(4) 0.0564(13) Uani 1 1 d . . . . .
S8 S 0.4759(4) 0.1681(4) 0.2200(3) 0.0559(13) Uani 1 1 d . . . . .
F1 F 0.7136(12) 0.0205(16) 0.1626(12) 0.109(6) Uani 1 1 d . U . . .
F3 F 0.9325(11) 0.155(2) 0.1525(14) 0.135(8) Uani 1 1 d . U . . .
F5 F 0.7423(14) 0.085(2) 0.0557(11) 0.128(7) Uani 1 1 d . U . . .
F6 F 0.8992(17) 0.089(3) 0.2613(12) 0.162(10) Uani 1 1 d . U . . .
O1 O 0.3695(8) 0.5854(9) 0.4259(9) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.3572(17) 0.4396(12) 0.2957(16) 0.088(6) Uani 1 1 d . . . . .
O3 O 0.5640(13) 0.1070(12) 0.6991(15) 0.084(6) Uani 1 1 d . . . . .
O4 O 0.4441(8) 0.1473(9) 0.5731(9) 0.050(3) Uani 1 1 d . . . . .
O5 O 0.664(3) 0.745(3) 0.260(3) 0.169(14) Uani 1 1 d . . . . .
O6 O 0.577(3) 0.724(3) 0.079(3) 0.174(14) Uani 1 1 d . . . . .
O7 O 0.093(5) 0.550(5) 0.225(3) 0.129(19) Uiso 0.5 1 d D . P . .
O8 O 0.062(5) 0.407(5) 0.060(4) 0.127(18) Uiso 0.5 1 d . . P . .
N1 N 0.4279(10) 0.2806(12) 0.4924(9) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.3681(9) 0.3673(10) 0.5778(9) 0.037(3) Uani 1 1 d . . . . .
N3 N 0.5125(9) 0.3522(10) 0.6627(9) 0.036(2) Uani 1 1 d . . . . .
N4 N 0.6411(12) 0.3648(11) 0.7842(11) 0.046(3) Uani 1 1 d . . . . .
N5 N 0.6522(9) 0.2825(11) 0.6652(10) 0.041(3) Uani 1 1 d . . . . .
N6 N 0.7127(10) 0.2009(11) 0.5807(10) 0.044(3) Uani 1 1 d . . . . .
N7 N 0.5689(9) 0.2157(9) 0.4955(9) 0.035(2) Uani 1 1 d . . . . .
N8 N 0.4406(10) 0.1989(11) 0.3731(11) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.3908(11) 0.2322(13) 0.4130(12) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.2914(11) 0.2200(12) 0.3707(12) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.2257(12) 0.1745(14) 0.2904(13) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.1373(14) 0.1802(16) 0.2713(15) 0.058(5) Uani 1 1 d . . . . .
H4 H 0.087564 0.145309 0.217855 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1199(13) 0.2374(15) 0.3303(14) 0.052(4) Uani 1 1 d . . . . .
H5 H 0.061020 0.245806 0.312869 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1809(11) 0.2799(13) 0.4085(12) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.2727(11) 0.2689(12) 0.4279(12) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.3589(11) 0.3102(14) 0.5062(12) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.4437(11) 0.3913(12) 0.6489(11) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.4640(13) 0.4594(13) 0.7235(13) 0.045(4) Uani 1 1 d . . . . .
C11 C 0.4186(13) 0.5209(15) 0.7442(13) 0.049(4) Uani 1 1 d . . . . .
C12 C 0.451(2) 0.572(2) 0.8242(16) 0.070(6) Uani 1 1 d . . . . .
H12 H 0.417636 0.607527 0.841080 0.084 Uiso 1 1 calc R U . . .
C13 C 0.5346(19) 0.573(2) 0.8818(16) 0.069(6) Uani 1 1 d . . . . .
H13 H 0.557949 0.614650 0.936356 0.083 Uiso 1 1 calc R U . . .
C14 C 0.5850(19) 0.523(2) 0.8683(15) 0.075(7) Uani 1 1 d . . . . .
C15 C 0.5455(13) 0.4590(14) 0.7873(13) 0.046(4) Uani 1 1 d . . . . .
C16 C 0.5731(11) 0.3922(12) 0.7441(11) 0.041(3) Uani 1 1 d . . . . .
C17 C 0.6704(12) 0.3109(11) 0.7446(11) 0.038(3) Uani 1 1 d . . . . .
C18 C 0.7416(14) 0.2753(15) 0.7888(13) 0.050(4) Uani 1 1 d . . . . .
C19 C 0.7736(18) 0.2761(17) 0.8631(14) 0.062(6) Uani 1 1 d . . . . .
C20 C 0.844(2) 0.237(2) 0.8868(16) 0.073(7) Uani 1 1 d . . . . .
H20 H 0.872797 0.241213 0.941822 0.087 Uiso 1 1 calc R U . . .
C21 C 0.8694(15) 0.1926(16) 0.8286(14) 0.057(5) Uani 1 1 d . . . . .
H21 H 0.917213 0.168277 0.845682 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8288(13) 0.1824(14) 0.7474(13) 0.048(4) Uani 1 1 d . . . . .
C23 C 0.7624(13) 0.2284(14) 0.7268(13) 0.048(4) Uani 1 1 d . . . . .
C24 C 0.7068(11) 0.2325(14) 0.6503(12) 0.044(4) Uani 1 1 d . . . . .
C25 C 0.6528(12) 0.1979(14) 0.5102(12) 0.042(3) Uani 1 1 d . . . . .
C26 C 0.6630(12) 0.1755(12) 0.4365(12) 0.042(3) Uani 1 1 d . . . . .
C27 C 0.7347(13) 0.1511(14) 0.4146(13) 0.047(4) Uani 1 1 d . . . . .
C28 C 0.7217(15) 0.1308(16) 0.3387(14) 0.054(4) Uani 1 1 d . . . . .
H28 H 0.768055 0.114556 0.324557 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6426(15) 0.1316(17) 0.2770(15) 0.058(5) Uani 1 1 d . . . . .
H29 H 0.636132 0.114442 0.222433 0.069 Uiso 1 1 calc R U . . .
C30 C 0.5709(12) 0.1581(14) 0.2949(12) 0.044(4) Uani 1 1 d . . . . .
C31 C 0.5843(13) 0.1762(14) 0.3746(13) 0.045(4) Uani 1 1 d . . . . .
C32 C 0.5251(11) 0.2002(12) 0.4136(11) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.1417(16) 0.0594(18) 0.1179(14) 0.061(5) Uani 1 1 d . . . . .
H33 H 0.083723 0.036685 0.125978 0.074 Uiso 1 1 calc R U . . .
C34 C 0.136(2) 0.134(2) 0.084(2) 0.088(9) Uani 1 1 d . . . . .
H34A H 0.193219 0.156502 0.077004 0.133 Uiso 1 1 calc R U . . .
H34B H 0.130980 0.183205 0.122791 0.133 Uiso 1 1 calc R U . . .
H34C H 0.080207 0.109309 0.031380 0.133 Uiso 1 1 calc R U . . .
C35 C 0.157(2) -0.018(2) 0.070(2) 0.084(8) Uani 1 1 d . . . . .
H35A H 0.105329 -0.046617 0.014192 0.126 Uiso 1 1 calc R U . . .
H35B H 0.156528 -0.062945 0.096219 0.126 Uiso 1 1 calc R U . . .
H35C H 0.217427 0.002902 0.067939 0.126 Uiso 1 1 calc R U . . .
C36 C 0.0413(13) 0.3399(15) 0.4296(16) 0.057(5) Uani 1 1 d . . . . .
H36 H -0.001637 0.276825 0.390507 0.069 Uiso 1 1 calc R U . . .
C37 C 0.0425(16) 0.406(2) 0.386(2) 0.086(9) Uani 1 1 d . . . . .
H37A H 0.060948 0.385874 0.342207 0.128 Uiso 1 1 calc R U . . .
H37B H 0.088140 0.466230 0.425530 0.128 Uiso 1 1 calc R U . . .
H37C H -0.020760 0.408710 0.363115 0.128 Uiso 1 1 calc R U . . .
C38 C 0.0091(13) 0.3746(15) 0.4995(17) 0.059(5) Uani 1 1 d . . . . .
H38A H -0.025596 0.414189 0.486262 0.088 Uiso 1 1 calc R U . . .
H38B H 0.065148 0.408379 0.552227 0.088 Uiso 1 1 calc R U . . .
H38C H -0.032012 0.322534 0.503026 0.088 Uiso 1 1 calc R U . . .
C39 C 0.2878(18) 0.606(2) 0.7082(16) 0.068(6) Uani 1 1 d . . . . .
H39 H 0.345700 0.660356 0.748940 0.082 Uiso 1 1 calc R U . . .
C40 C 0.229(3) 0.634(2) 0.6406(19) 0.088(9) Uani 1 1 d . . . . .
H40A H 0.167302 0.584861 0.605790 0.132 Uiso 1 1 calc R U . . .
H40B H 0.262673 0.644443 0.607287 0.132 Uiso 1 1 calc R U . . .
H40C H 0.220286 0.689110 0.665756 0.132 Uiso 1 1 calc R U . . .
C41 C 0.229(3) 0.575(3) 0.752(2) 0.090(9) Uani 1 1 d . . . . .
H41A H 0.161729 0.548722 0.714107 0.135 Uiso 1 1 calc R U . . .
H41B H 0.240654 0.626575 0.799179 0.135 Uiso 1 1 calc R U . . .
H41C H 0.247963 0.528864 0.771278 0.135 Uiso 1 1 calc R U . . .
C42 C 0.730(2) 0.625(2) 1.0271(16) 0.075(6) Uani 1 1 d . . . . .
H42 H 0.677766 0.629491 1.042356 0.090 Uiso 1 1 calc R U . . .
C43 C 0.811(3) 0.617(2) 1.097(2) 0.099(10) Uani 1 1 d . . . . .
H43A H 0.799121 0.553403 1.089461 0.149 Uiso 1 1 calc R U . . .
H43B H 0.813654 0.649743 1.150146 0.149 Uiso 1 1 calc R U . . .
H43C H 0.871940 0.644063 1.096512 0.149 Uiso 1 1 calc R U . . .
C44 C 0.771(3) 0.710(3) 1.005(2) 0.100(9) Uani 1 1 d . . . . .
H44A H 0.719129 0.714096 0.960750 0.150 Uiso 0.5 1 calc R U P . .
H44B H 0.798253 0.766221 1.053530 0.150 Uiso 0.5 1 calc R U P . .
H44C H 0.819834 0.702852 0.987257 0.150 Uiso 0.5 1 calc R U P . .
H44D H 0.839015 0.741350 1.040275 0.150 Uiso 0.5 1 calc R U P . .
H44E H 0.759891 0.689225 0.947495 0.150 Uiso 0.5 1 calc R U P . .
H44F H 0.738310 0.752594 1.013767 0.150 Uiso 0.5 1 calc R U P . .
C45 C 0.750(3) 0.264(3) 1.006(2) 0.099(9) Uani 1 1 d . . . . .
H45 H 0.753765 0.204214 0.980280 0.119 Uiso 1 1 calc R U . . .
C46 C 0.843(3) 0.325(3) 1.079(3) 0.111(10) Uani 1 1 d . . . . .
H46A H 0.894046 0.331853 1.061673 0.167 Uiso 0.5 1 calc R U P . .
H46B H 0.839864 0.383880 1.102133 0.167 Uiso 0.5 1 calc R U P . .
H46C H 0.855470 0.297411 1.120620 0.167 Uiso 0.5 1 calc R U P . .
H46D H 0.832207 0.343576 1.127944 0.167 Uiso 0.5 1 calc R U P . .
H46E H 0.886389 0.291550 1.087484 0.167 Uiso 0.5 1 calc R U P . .
H46F H 0.870783 0.378018 1.068998 0.167 Uiso 0.5 1 calc R U P . .
C47 C 0.664(2) 0.249(3) 1.030(2) 0.094(9) Uani 1 1 d . . . . .
H47A H 0.603980 0.217402 0.979644 0.140 Uiso 1 1 calc R U . . .
H47B H 0.664699 0.307452 1.060400 0.140 Uiso 1 1 calc R U . . .
H47C H 0.668698 0.211881 1.063616 0.140 Uiso 1 1 calc R U . . .
C48 C 0.9226(14) 0.0593(16) 0.7152(15) 0.055(4) Uani 1 1 d . . . . .
H48 H 0.900479 0.037052 0.752769 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9081(18) -0.0189(19) 0.6460(16) 0.066(5) Uani 1 1 d . . . . .
H49A H 0.926062 0.002580 0.607458 0.100 Uiso 1 1 calc R U . . .
H49B H 0.841187 -0.058749 0.618096 0.100 Uiso 1 1 calc R U . . .
H49C H 0.947263 -0.052405 0.666570 0.100 Uiso 1 1 calc R U . . .
C50 C 1.0255(19) 0.125(2) 0.764(3) 0.097(10) Uani 1 1 d . . . . .
H50A H 1.042243 0.158778 0.731745 0.146 Uiso 1 1 calc R U . . .
H50B H 1.067286 0.091085 0.776457 0.146 Uiso 1 1 calc R U . . .
H50C H 1.033029 0.167614 0.815362 0.146 Uiso 1 1 calc R U . . .
C51 C 0.8956(16) 0.1069(16) 0.4406(19) 0.065(5) Uani 1 1 d . . . . .
H51 H 0.901119 0.140077 0.403565 0.077 Uiso 1 1 calc R U . . .
C52 C 0.8521(18) 0.0085(17) 0.392(2) 0.073(6) Uani 1 1 d . . . . .
H52A H 0.792675 -0.004870 0.345231 0.109 Uiso 1 1 calc R U . . .
H52B H 0.839241 -0.023914 0.426683 0.109 Uiso 1 1 calc R U . . .
H52C H 0.895655 -0.011127 0.372665 0.109 Uiso 1 1 calc R U . . .
C53 C 0.9949(14) 0.1278(16) 0.5063(17) 0.058(5) Uani 1 1 d . . . . .
H53A H 1.014802 0.076375 0.492306 0.088 Uiso 1 1 calc R U . . .
H53B H 0.993536 0.138449 0.559636 0.088 Uiso 1 1 calc R U . . .
H53C H 1.039777 0.182003 0.508896 0.088 Uiso 1 1 calc R U . . .
C54 C 0.4814(19) 0.116(2) 0.1234(15) 0.068(5) Uani 1 1 d . . . . .
H54 H 0.548463 0.144828 0.133181 0.082 Uiso 1 1 calc R U . . .
C55 C 0.460(3) 0.024(2) 0.0959(16) 0.095(10) Uani 1 1 d . . . . .
H55A H 0.409659 -0.013800 0.043641 0.114 Uiso 1 1 calc R U . . .
H55B H 0.496286 -0.001232 0.129088 0.114 Uiso 1 1 calc R U . . .
C56 C 0.424(2) 0.158(3) 0.070(2) 0.089(8) Uani 1 1 d . . . . .
H56A H 0.451975 0.224428 0.096427 0.134 Uiso 1 1 calc R U . . .
H56B H 0.358329 0.137698 0.063830 0.134 Uiso 1 1 calc R U . . .
H56C H 0.423414 0.139270 0.016117 0.134 Uiso 1 1 calc R U . . .
C57 C 0.2806(15) 0.5162(19) 0.3533(19) 0.073(6) Uani 1 1 d . . . . .
H57A H 0.264574 0.538723 0.308026 0.088 Uiso 1 1 calc R U . . .
H57B H 0.227235 0.506249 0.368599 0.088 Uiso 1 1 calc R U . . .
C58 C 0.382(3) 0.562(2) 0.495(2) 0.085(8) Uani 1 1 d . . . . .
H58A H 0.404203 0.511545 0.490903 0.127 Uiso 1 1 calc R U . . .
H58B H 0.321016 0.544355 0.498527 0.127 Uiso 1 1 calc R U . . .
H58C H 0.428235 0.614459 0.544953 0.127 Uiso 1 1 calc R U . . .
C59 C 0.295(2) 0.427(2) 0.325(2) 0.083(7) Uani 1 1 d . . . . .
H59A H 0.318013 0.407984 0.371760 0.099 Uiso 1 1 calc R U . . .
H59B H 0.234444 0.379525 0.282369 0.099 Uiso 1 1 calc R U . . .
C60 C 0.366(3) 0.354(2) 0.260(3) 0.099(11) Uani 1 1 d . . . . .
H60A H 0.400180 0.336104 0.303532 0.148 Uiso 1 1 calc R U . . .
H60B H 0.400686 0.361651 0.226877 0.148 Uiso 1 1 calc R U . . .
H60C H 0.302608 0.307745 0.224861 0.148 Uiso 1 1 calc R U . . .
C61 C 0.6052(19) 0.0481(18) 0.732(3) 0.091(10) Uani 1 1 d . . . . .
H61A H 0.559541 -0.014386 0.703503 0.136 Uiso 1 1 calc R U . . .
H61B H 0.621467 0.067268 0.790591 0.136 Uiso 1 1 calc R U . . .
H61C H 0.662628 0.051357 0.724079 0.136 Uiso 1 1 calc R U . . .
C62 C 0.4637(18) 0.073(2) 0.672(2) 0.074(7) Uani 1 1 d . . . . .
H62A H 0.448328 0.070305 0.718385 0.088 Uiso 1 1 calc R U . . .
H62B H 0.434060 0.011717 0.628912 0.088 Uiso 1 1 calc R U . . .
C63 C 0.429(2) 0.140(2) 0.639(2) 0.082(7) Uani 1 1 d . . . . .
H63A H 0.360186 0.121428 0.622978 0.098 Uiso 1 1 calc R U . . .
H63B H 0.460530 0.200149 0.683572 0.098 Uiso 1 1 calc R U . . .
C64 C 0.390(3) 0.066(2) 0.501(2) 0.101(11) Uani 1 1 d . . . . .
H64A H 0.390362 0.079193 0.453364 0.152 Uiso 1 1 calc R U . . .
H64B H 0.324868 0.043589 0.494570 0.152 Uiso 1 1 calc R U . . .
H64C H 0.418372 0.020316 0.507382 0.152 Uiso 1 1 calc R U . . .
C101 C 0.754(4) 0.736(4) 0.316(5) 0.164(18) Uani 1 1 d . . . . .
H10A H 0.737127 0.695676 0.343154 0.246 Uiso 1 1 calc R U . . .
H10B H 0.798343 0.795857 0.357225 0.246 Uiso 1 1 calc R U . . .
H10C H 0.784412 0.710882 0.283194 0.246 Uiso 1 1 calc R U . . .
C102 C 0.638(5) 0.671(5) 0.192(5) 0.169(16) Uani 1 1 d . . . . .
H10D H 0.620251 0.614900 0.203470 0.203 Uiso 1 1 calc R U . . .
H10E H 0.691392 0.672951 0.177056 0.203 Uiso 1 1 calc R U . . .
C103 C 0.544(4) 0.671(5) 0.115(5) 0.173(16) Uani 1 1 d . . . . .
H10F H 0.505806 0.609062 0.074549 0.207 Uiso 1 1 calc R U . . .
H10G H 0.503980 0.695139 0.137433 0.207 Uiso 1 1 calc R U . . .
C104 C 0.591(6) 0.811(6) 0.145(6) 0.21(3) Uani 1 1 d . . . . .
H10H H 0.645900 0.860512 0.152614 0.322 Uiso 1 1 calc R U . . .
H10I H 0.601818 0.802502 0.196239 0.322 Uiso 1 1 calc R U . . .
H10J H 0.534350 0.826927 0.126282 0.322 Uiso 1 1 calc R U . . .
C105 C 0.093(8) 0.595(7) 0.300(4) 0.13(3) Uiso 0.5 1 d D . P . .
C106 C 0.056(6) 0.539(7) 0.141(3) 0.12(3) Uiso 0.5 1 d D . P . .
C107 C 0.097(5) 0.513(5) 0.087(4) 0.095(18) Uiso 0.5 1 d D . P . .
C108 C 0.097(5) 0.370(5) 0.125(4) 0.087(16) Uiso 0.5 1 d . . P . .
F4 F 0.830(3) -0.032(4) 0.101(3) 0.119(10) Uani 0.49(3) 1 d . U P A 1
F2 F 0.803(2) 0.1958(18) 0.2072(19) 0.056(7) Uiso 0.49(3) 1 d . . P A 1
F7 F 0.8394(8) -0.0368(8) 0.1577(8) 0.012(5) Uiso 0.51(3) 1 d . . P A 2
F8 F 0.841(3) 0.190(4) 0.247(3) 0.129(10) Uani 0.51(3) 1 d . . 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
Sb1 F3 1.85(2) . ?
Sb1 F5 1.866(17) . ?
Sb1 F2 1.90(3) . ?
Sb1 F8 1.91(5) . ?
Sb1 F6 1.92(2) . ?
Sb1 F1 1.934(19) . ?
Sb1 F4 2.06(6) . ?
Sb1 F7 2.171(13) . ?
Mn1 N7 1.926(15) . ?
Mn1 N1 1.942(13) . ?
Mn1 N3 1.954(14) . ?
Mn1 N5 1.981(14) . ?
Mn1 O4 2.336(14) . ?
Mn1 O1 2.340(13) 2_666 ?
S1 C3 1.77(2) . ?
S1 C33 1.88(2) . ?
S2 C6 1.77(2) . ?
S2 C36 1.829(18) . ?
S3 C39 1.75(3) . ?
S3 C11 1.767(18) . ?
S4 C14 1.73(2) . ?
S4 C42 1.83(3) . ?
S5 C19 1.81(2) . ?
S5 C45 1.84(3) . ?
S6 C22 1.74(2) . ?
S6 C48 1.864(18) . ?
S7 C27 1.78(2) . ?
S7 C51 1.81(2) . ?
S8 C30 1.761(18) . ?
S8 C54 1.84(2) . ?
O1 C58 1.41(3) . ?
O1 C57 1.51(3) . ?
O2 C59 1.30(4) . ?
O2 C60 1.45(4) . ?
O3 C62 1.43(3) . ?
O3 C61 1.45(3) . ?
O4 C63 1.37(3) . ?
O4 C64 1.43(4) . ?
O5 C102 1.36(8) . ?
O5 C101 1.54(7) . ?
O6 C103 1.33(7) . ?
O6 C104 1.53(10) . ?
O7 C105 1.42(2) . ?
O7 C106 1.42(2) . ?
O8 C108 1.50(9) . ?
O8 C107 1.57(10) . ?
N1 C1 1.32(3) . ?
N1 C8 1.40(2) . ?
N2 C9 1.34(2) . ?
N2 C8 1.36(3) . ?
N3 C16 1.36(2) . ?
N3 C9 1.39(2) . ?
N4 C17 1.29(2) . ?
N4 C16 1.35(2) . ?
N5 C17 1.34(3) . ?
N5 C24 1.39(2) . ?
N6 C24 1.32(3) . ?
N6 C25 1.32(3) . ?
N7 C32 1.37(2) . ?
N7 C25 1.41(2) . ?
N8 C32 1.30(2) . ?
N8 C1 1.39(2) . ?
C1 C2 1.46(2) . ?
C2 C7 1.34(3) . ?
C2 C3 1.37(3) . ?
C3 C4 1.38(3) . ?
C4 C5 1.41(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.32(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.47(2) . ?
C7 C8 1.47(3) . ?
C9 C10 1.42(3) . ?
C10 C11 1.44(3) . ?
C10 C15 1.44(3) . ?
C11 C12 1.35(3) . ?
C12 C13 1.40(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.33(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.41(3) . ?
C15 C16 1.44(3) . ?
C17 C18 1.50(2) . ?
C18 C19 1.30(3) . ?
C18 C23 1.41(3) . ?
C19 C20 1.43(3) . ?
C20 C21 1.40(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.38(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.46(2) . ?
C23 C24 1.43(3) . ?
C25 C26 1.41(3) . ?
C26 C31 1.40(3) . ?
C26 C27 1.46(3) . ?
C27 C28 1.30(3) . ?
C28 C29 1.40(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.44(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(3) . ?
C31 C32 1.46(2) . ?
C33 C35 1.48(4) . ?
C33 C34 1.52(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.51(3) . ?
C36 C38 1.60(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.54(3) . ?
C39 C41 1.54(4) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.56(4) . ?
C42 C44 1.62(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 H44D 0.9800 . ?
C44 H44E 0.9800 . ?
C44 H44F 0.9800 . ?
C45 C46 1.51(6) . ?
C45 C47 1.59(5) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.47(4) . ?
C48 C50 1.53(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.48(4) . ?
C51 C53 1.54(3) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.38(5) . ?
C54 C56 1.54(4) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9500 . ?
C55 H55B 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.52(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.52(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.70(10) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C106 C107 1.42(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
F3 Sb1 F5 94.2(11) . . ?
F3 Sb1 F2 95.1(13) . . ?
F5 Sb1 F2 88.3(13) . . ?
F3 Sb1 F8 92.7(14) . . ?
F5 Sb1 F8 114(2) . . ?
F3 Sb1 F6 91.0(11) . . ?
F5 Sb1 F6 174.6(13) . . ?
F2 Sb1 F6 92.6(15) . . ?
F8 Sb1 F6 68(2) . . ?
F3 Sb1 F1 177.5(13) . . ?
F5 Sb1 F1 87.1(11) . . ?
F2 Sb1 F1 87.1(11) . . ?
F8 Sb1 F1 88.8(11) . . ?
F6 Sb1 F1 87.7(12) . . ?
F3 Sb1 F4 92.2(17) . . ?
F5 Sb1 F4 89.9(15) . . ?
F2 Sb1 F4 172.6(16) . . ?
F6 Sb1 F4 88.5(17) . . ?
F1 Sb1 F4 85.6(15) . . ?
F3 Sb1 F7 104.2(11) . . ?
F5 Sb1 F7 114.1(10) . . ?
F8 Sb1 F7 127.6(19) . . ?
F6 Sb1 F7 63.0(12) . . ?
F1 Sb1 F7 73.2(8) . . ?
N7 Mn1 N1 89.6(6) . . ?
N7 Mn1 N3 178.8(6) . . ?
N1 Mn1 N3 91.1(6) . . ?
N7 Mn1 N5 90.3(6) . . ?
N1 Mn1 N5 179.0(7) . . ?
N3 Mn1 N5 89.0(6) . . ?
N7 Mn1 O4 90.4(5) . . ?
N1 Mn1 O4 87.6(6) . . ?
N3 Mn1 O4 90.5(5) . . ?
N5 Mn1 O4 91.4(6) . . ?
N7 Mn1 O1 87.3(5) . 2_666 ?
N1 Mn1 O1 89.8(6) . 2_666 ?
N3 Mn1 O1 91.8(5) . 2_666 ?
N5 Mn1 O1 91.2(6) . 2_666 ?
O4 Mn1 O1 176.5(5) . 2_666 ?
C3 S1 C33 105.7(9) . . ?
C6 S2 C36 100.8(10) . . ?
C39 S3 C11 105.3(11) . . ?
C14 S4 C42 104.0(12) . . ?
C19 S5 C45 104.6(12) . . ?
C22 S6 C48 105.2(10) . . ?
C27 S7 C51 101.5(11) . . ?
C30 S8 C54 104.4(10) . . ?
C58 O1 C57 110(2) . . ?
C58 O1 Mn1 127.0(17) . 2_666 ?
C57 O1 Mn1 123.0(14) . 2_666 ?
C59 O2 C60 110(2) . . ?
C62 O3 C61 110.3(19) . . ?
C63 O4 C64 112(2) . . ?
C63 O4 Mn1 122.5(18) . . ?
C64 O4 Mn1 124.9(17) . . ?
C102 O5 C101 98(4) . . ?
C103 O6 C104 93(6) . . ?
C105 O7 C106 143(7) . . ?
C108 O8 C107 117(6) . . ?
C1 N1 C8 106.7(13) . . ?
C1 N1 Mn1 126.9(12) . . ?
C8 N1 Mn1 124.3(12) . . ?
C9 N2 C8 121.7(13) . . ?
C16 N3 C9 107.5(14) . . ?
C16 N3 Mn1 124.9(10) . . ?
C9 N3 Mn1 125.2(12) . . ?
C17 N4 C16 120.8(17) . . ?
C17 N5 C24 110.7(14) . . ?
C17 N5 Mn1 123.5(11) . . ?
C24 N5 Mn1 123.8(13) . . ?
C24 N6 C25 123.2(15) . . ?
C32 N7 C25 107.5(14) . . ?
C32 N7 Mn1 124.6(10) . . ?
C25 N7 Mn1 125.6(13) . . ?
C32 N8 C1 121.6(17) . . ?
N1 C1 N8 124.5(14) . . ?
N1 C1 C2 112.3(15) . . ?
N8 C1 C2 123.2(17) . . ?
C7 C2 C3 122.7(15) . . ?
C7 C2 C1 105.0(16) . . ?
C3 C2 C1 132.3(17) . . ?
C2 C3 C4 116.4(19) . . ?
C2 C3 S1 121.3(13) . . ?
C4 C3 S1 121.9(17) . . ?
C3 C4 C5 120.7(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 123.8(16) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C7 113.9(17) . . ?
C5 C6 S2 126.5(13) . . ?
C7 C6 S2 119.5(15) . . ?
C2 C7 C6 122.1(17) . . ?
C2 C7 C8 108.5(14) . . ?
C6 C7 C8 129.3(18) . . ?
N2 C8 N1 127.2(15) . . ?
N2 C8 C7 125.5(14) . . ?
N1 C8 C7 107.3(16) . . ?
N2 C9 N3 126.2(16) . . ?
N2 C9 C10 124.5(15) . . ?
N3 C9 C10 109.2(15) . . ?
C9 C10 C11 132.9(18) . . ?
C9 C10 C15 107.8(15) . . ?
C11 C10 C15 119.2(18) . . ?
C12 C11 C10 117.9(18) . . ?
C12 C11 S3 125.0(16) . . ?
C10 C11 S3 117.1(16) . . ?
C11 C12 C13 119(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 127(2) . . ?
C14 C13 H13 116.5 . . ?
C12 C13 H13 116.5 . . ?
C13 C14 C15 115(2) . . ?
C13 C14 S4 129(2) . . ?
C15 C14 S4 116.4(17) . . ?
C14 C15 C10 120.7(18) . . ?
C14 C15 C16 135.2(18) . . ?
C10 C15 C16 103.7(17) . . ?
N4 C16 N3 125.8(16) . . ?
N4 C16 C15 121.7(17) . . ?
N3 C16 C15 111.6(14) . . ?
N4 C17 N5 129.9(15) . . ?
N4 C17 C18 120.8(17) . . ?
N5 C17 C18 109.1(15) . . ?
C19 C18 C23 124.3(17) . . ?
C19 C18 C17 132.1(18) . . ?
C23 C18 C17 103.3(16) . . ?
C18 C19 C20 118(2) . . ?
C18 C19 S5 121.2(15) . . ?
C20 C19 S5 120.8(18) . . ?
C21 C20 C19 120(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 123.3(17) . . ?
C22 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C21 C22 C23 115.5(17) . . ?
C21 C22 S6 126.6(14) . . ?
C23 C22 S6 117.8(16) . . ?
C18 C23 C24 109.8(15) . . ?
C18 C23 C22 118.8(18) . . ?
C24 C23 C22 131.3(19) . . ?
N6 C24 N5 126.7(16) . . ?
N6 C24 C23 126.0(16) . . ?
N5 C24 C23 107.0(16) . . ?
N6 C25 N7 126.1(17) . . ?
N6 C25 C26 125.1(16) . . ?
N7 C25 C26 108.8(16) . . ?
C31 C26 C25 108.6(15) . . ?
C31 C26 C27 117.9(18) . . ?
C25 C26 C27 133.5(18) . . ?
C28 C27 C26 118.5(18) . . ?
C28 C27 S7 125.3(14) . . ?
C26 C27 S7 116.2(15) . . ?
C27 C28 C29 123.3(18) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 121(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 114.5(17) . . ?
C31 C30 S8 123.6(13) . . ?
C29 C30 S8 121.9(16) . . ?
C30 C31 C26 124.5(16) . . ?
C30 C31 C32 129.9(17) . . ?
C26 C31 C32 105.6(17) . . ?
N8 C32 N7 127.0(15) . . ?
N8 C32 C31 123.3(18) . . ?
N7 C32 C31 109.5(14) . . ?
C35 C33 C34 117(3) . . ?
C35 C33 S1 100.7(16) . . ?
C34 C33 S1 110.7(19) . . ?
C35 C33 H33 109.4 . . ?
C34 C33 H33 109.4 . . ?
S1 C33 H33 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 107(2) . . ?
C37 C36 S2 111.6(13) . . ?
C38 C36 S2 102.9(15) . . ?
C37 C36 H36 111.5 . . ?
C38 C36 H36 111.5 . . ?
S2 C36 H36 111.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 110(2) . . ?
C40 C39 S3 108.0(19) . . ?
C41 C39 S3 112(2) . . ?
C40 C39 H39 108.8 . . ?
C41 C39 H39 108.8 . . ?
S3 C39 H39 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 111(3) . . ?
C43 C42 S4 106(2) . . ?
C44 C42 S4 108(2) . . ?
C43 C42 H42 110.7 . . ?
C44 C42 H42 110.7 . . ?
S4 C42 H42 110.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H44D C44 H44E 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?
C46 C45 C47 112(3) . . ?
C46 C45 S5 107(3) . . ?
C47 C45 S5 107(2) . . ?
C46 C45 H45 110.1 . . ?
C47 C45 H45 110.1 . . ?
S5 C45 H45 110.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 114(2) . . ?
C49 C48 S6 105.0(16) . . ?
C50 C48 S6 110.2(17) . . ?
C49 C48 H48 109.3 . . ?
C50 C48 H48 109.3 . . ?
S6 C48 H48 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 108.5(18) . . ?
C52 C51 S7 114.5(16) . . ?
C53 C51 S7 105.9(19) . . ?
C52 C51 H51 109.3 . . ?
C53 C51 H51 109.3 . . ?
S7 C51 H51 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 120(3) . . ?
C55 C54 S8 117(2) . . ?
C56 C54 S8 100.0(18) . . ?
C55 C54 H54 106.3 . . ?
C56 C54 H54 106.3 . . ?
S8 C54 H54 106.3 . . ?
C54 C55 H55A 120.0 . . ?
C54 C55 H55B 120.0 . . ?
H55A C55 H55B 120.0 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C57 C59 110(2) . . ?
O1 C57 H57A 109.7 . . ?
C59 C57 H57A 109.7 . . ?
O1 C57 H57B 109.7 . . ?
C59 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O1 C58 H58A 109.5 . . ?
O1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 C59 C57 108(2) . . ?
O2 C59 H59A 110.0 . . ?
C57 C59 H59A 110.0 . . ?
O2 C59 H59B 110.0 . . ?
C57 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O2 C60 H60A 109.5 . . ?
O2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C61 H61A 109.5 . . ?
O3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O3 C62 C63 105(2) . . ?
O3 C62 H62A 110.7 . . ?
C63 C62 H62A 110.7 . . ?
O3 C62 H62B 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
O4 C63 C62 116(2) . . ?
O4 C63 H63A 108.3 . . ?
C62 C63 H63A 108.3 . . ?
O4 C63 H63B 108.3 . . ?
C62 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
O4 C64 H64A 109.5 . . ?
O4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O5 C101 H10A 109.5 . . ?
O5 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O5 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O5 C102 C103 107(5) . . ?
O5 C102 H10D 110.3 . . ?
C103 C102 H10D 110.3 . . ?
O5 C102 H10E 110.3 . . ?
C103 C102 H10E 110.3 . . ?
H10D C102 H10E 108.6 . . ?
O6 C103 C102 109(5) . . ?
O6 C103 H10F 109.9 . . ?
C102 C103 H10F 109.9 . . ?
O6 C103 H10G 109.9 . . ?
C102 C103 H10G 109.9 . . ?
H10F C103 H10G 108.3 . . ?
O6 C104 H10H 109.5 . . ?
O6 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
O6 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C107 C106 O7 126(7) . . ?
C106 C107 O8 103(6) . . ?

_refine_diff_density_max         3.201
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.252


# start Validation Reply Form
_vrf_PLAT082_zw506_0m_a          
;
PROBLEM: High R1 Value .................................. 0.25 Report
RESPONSE: Poor quality air sensitive crystals.
;
_vrf_PLAT084_zw506_0m_a          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.63 Report
RESPONSE: Poor quality air sensitive crystals.
;
_vrf_PLAT213_zw506_0m_a          
;
PROBLEM: Atom C53 has ADP max/min Ratio ..... 6.8 prolat
RESPONSE: Isopropyl rotational freedom.
;
_vrf_PLAT934_zw506_0m_a          
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 14 Check
RESPONSE: Poor quality air sensitive crystals.
;
_vrf_PLAT971_zw506_0m_a          
;
PROBLEM: Check Calcd Resid. Dens. 1.08A From Sb1 3.57 eA-3
RESPONSE: Dissordered heavy atom.
;
_vrf_PLAT973_zw506_0m_a          
;
PROBLEM: Check Calcd Positive Resid. Density on Mn1 3.55 eA-3
RESPONSE: Poor quality air sensitive crystals.
;
_vrf_PLAT221_zw506_0m_a          
;
PROBLEM: Solv./Anion Resd 2 F Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: Disordered solvent molecules.
;
_vrf_PLAT260_zw506_0m_a          
;
PROBLEM: Large Average Ueq of Residue Including O5 0.177 Check
RESPONSE: Disordered solvent molecules.
;
_vrf_PLAT315_zw506_0m_a          
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C105 Check
RESPONSE: Disordered solvent molecule.
;
_vrf_PLAT342_zw506_0m_a          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03961 Ang.
RESPONSE: Poor quality air sensitive crystals.
;
_vrf_PLAT780_zw506_0m_a          
;
PROBLEM: Coordinates do not Form a Properly Connected Set Please Do !
RESPONSE: Poor quality air sensitive crystals.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_PCMNIXXXX_0m_b
_database_code_depnum_ccdc_archive 'CCDC 1895306'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-03 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C268 H260 Cl4 Mn4 N32 O11 S32'
_chemical_formula_weight         5492.54

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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   13.5537(6)
_cell_length_b                   23.4630(9)
_cell_length_c                   21.6379(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6881.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      68.39

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             2860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    4.586
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4920
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57480
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_max         68.429
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.881
_reflns_number_total             11135
_reflns_number_gt                9473
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_max     0.759
_reflns_Friedel_fraction_full    0.760

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0601P)²+9.6917P] 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_abs_structure_details 
;
 Flack x determined using 3495 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.481(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11135
_refine_ls_number_parameters     931
_refine_ls_number_restraints     1944
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.023
_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
Mn1 Mn 0.24065(6) 0.49972(7) 0.50486(9) 0.03441(19) Uani 1 1 d . U . . .
Cl1 Cl 0.06403(9) 0.49988(15) 0.50446(17) 0.0441(3) Uani 1 1 d . U . . .
S1 S 0.1988(2) 0.48086(11) 0.22253(12) 0.0521(7) Uani 1 1 d . U . . .
S2 S 0.1975(3) 0.25835(13) 0.39212(17) 0.0734(10) Uani 1 1 d . U . . .
S3 S 0.3463(2) 0.24419(12) 0.52078(15) 0.0593(8) Uani 1 1 d . U . . .
S4 S 0.3356(2) 0.40123(12) 0.76280(14) 0.0550(8) Uani 1 1 d . U . . .
S5 S 0.1973(3) 0.51872(11) 0.78735(13) 0.0523(7) Uani 1 1 d . U . . .
S6 S 0.1919(3) 0.73956(11) 0.61501(16) 0.0688(10) Uani 1 1 d . U . . .
S7 S 0.3471(2) 0.75470(11) 0.48912(14) 0.0567(8) Uani 1 1 d . U . . .
S8 S 0.3370(2) 0.59789(12) 0.24745(15) 0.0572(8) Uani 1 1 d . U . . .
O1 O 0.4259(3) 0.4986(5) 0.5059(6) 0.0694(13) Uani 1 1 d . U . . .
N1 N 0.2540(6) 0.4514(3) 0.4297(4) 0.0353(15) Uani 1 1 d . U . . .
N2 N 0.2623(6) 0.3585(3) 0.4788(4) 0.0386(17) Uani 1 1 d . U . . .
N3 N 0.2570(6) 0.4315(3) 0.5570(4) 0.0363(15) Uani 1 1 d . U . . .
N4 N 0.2566(7) 0.4760(3) 0.6577(4) 0.0416(19) Uani 1 1 d . U . . .
N5 N 0.2520(6) 0.5480(3) 0.5780(4) 0.0367(15) Uani 1 1 d . U . . .
N6 N 0.2606(6) 0.6406(3) 0.5312(4) 0.0378(17) Uani 1 1 d . U . . .
N7 N 0.2578(6) 0.5672(3) 0.4520(4) 0.0365(15) Uani 1 1 d . U . . .
N8 N 0.2577(6) 0.5234(3) 0.3508(4) 0.0382(18) Uani 1 1 d . U . . .
C1 C 0.2425(8) 0.4706(4) 0.3707(5) 0.0373(19) Uani 1 1 d . U . . .
C2 C 0.2209(8) 0.4223(4) 0.3315(5) 0.040(2) Uani 1 1 d . U . . .
C3 C 0.1996(8) 0.4199(4) 0.2685(5) 0.044(2) Uani 1 1 d . U . . .
C4 C 0.1808(10) 0.3635(4) 0.2458(6) 0.058(3) Uani 1 1 d . U . . .
H4 H 0.168206 0.358781 0.202955 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1800(10) 0.3168(4) 0.2819(6) 0.064(3) Uani 1 1 d . U . . .
H5 H 0.164855 0.281011 0.263729 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2007(9) 0.3193(4) 0.3453(6) 0.050(2) Uani 1 1 d . U . . .
C7 C 0.2225(8) 0.3738(4) 0.3686(5) 0.041(2) Uani 1 1 d . U . . .
C8 C 0.2437(8) 0.3930(3) 0.4303(5) 0.0390(19) Uani 1 1 d . U . . .
C9 C 0.2749(7) 0.3781(4) 0.5357(5) 0.0372(19) Uani 1 1 d . U . . .
C10 C 0.3064(7) 0.3423(4) 0.5876(5) 0.042(2) Uani 1 1 d . U . . .
C11 C 0.3437(9) 0.2854(5) 0.5893(6) 0.053(3) Uani 1 1 d . U . . .
C12 C 0.3743(10) 0.2667(4) 0.6458(6) 0.058(3) Uani 1 1 d . U . . .
H12 H 0.401124 0.229358 0.648625 0.069 Uiso 1 1 calc R U . . .
C13 C 0.3685(10) 0.2991(4) 0.6993(6) 0.059(3) Uani 1 1 d . U . . .
H13 H 0.388003 0.282728 0.737563 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3342(9) 0.3557(4) 0.6980(6) 0.053(3) Uani 1 1 d . U . . .
C15 C 0.3029(8) 0.3765(4) 0.6403(5) 0.042(2) Uani 1 1 d . U . . .
C16 C 0.2715(7) 0.4324(4) 0.6191(5) 0.038(2) Uani 1 1 d . U . . .
C17 C 0.2417(8) 0.5291(4) 0.6380(5) 0.0373(19) Uani 1 1 d . U . . .
C18 C 0.2186(8) 0.5773(4) 0.6790(5) 0.041(2) Uani 1 1 d . U . . .
C19 C 0.1962(9) 0.5814(4) 0.7423(5) 0.048(2) Uani 1 1 d . U . . .
C20 C 0.1758(9) 0.6339(4) 0.7654(6) 0.054(3) Uani 1 1 d . U . . .
H20 H 0.160427 0.638097 0.808025 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1773(9) 0.6820(4) 0.7268(6) 0.055(3) Uani 1 1 d . U . . .
H21 H 0.164849 0.718185 0.744945 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1959(9) 0.6799(4) 0.6638(5) 0.050(3) Uani 1 1 d . U . . .
C23 C 0.2183(8) 0.6261(4) 0.6400(5) 0.040(2) Uani 1 1 d . U . . .
C24 C 0.2447(7) 0.6067(3) 0.5775(5) 0.0339(17) Uani 1 1 d . U . . .
C25 C 0.2746(7) 0.6223(4) 0.4738(5) 0.0365(19) Uani 1 1 d . U . . .
C26 C 0.3079(8) 0.6570(4) 0.4240(5) 0.041(2) Uani 1 1 d . U . . .
C27 C 0.3419(8) 0.7134(4) 0.4221(6) 0.045(2) Uani 1 1 d . U . . .
C28 C 0.3731(10) 0.7323(5) 0.3636(6) 0.061(3) Uani 1 1 d . U . . .
H28 H 0.397438 0.770119 0.359695 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3699(9) 0.6986(4) 0.3118(6) 0.054(3) Uani 1 1 d . U . . .
H29 H 0.392507 0.714264 0.273885 0.065 Uiso 1 1 calc R U . . .
C30 C 0.3353(8) 0.6428(4) 0.3117(6) 0.045(2) Uani 1 1 d . U . . .
C31 C 0.3050(7) 0.6228(4) 0.3697(5) 0.042(2) Uani 1 1 d . U . . .
C32 C 0.2715(7) 0.5665(4) 0.3888(4) 0.0369(19) Uani 1 1 d . U . . .
C33 C 0.1358(8) 0.4613(4) 0.1515(5) 0.047(2) Uani 1 1 d . U . . .
H33 H 0.168848 0.427055 0.133309 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1496(9) 0.5124(5) 0.1074(6) 0.057(3) Uani 1 1 d . U . . .
H34A H 0.220216 0.518847 0.100529 0.085 Uiso 1 1 calc R U . . .
H34B H 0.120179 0.546498 0.125918 0.085 Uiso 1 1 calc R U . . .
H34C H 0.117316 0.504215 0.067912 0.085 Uiso 1 1 calc R U . . .
C35 C 0.0276(8) 0.4481(5) 0.1616(6) 0.054(3) Uani 1 1 d . U . . .
H35A H -0.004323 0.441328 0.121643 0.081 Uiso 1 1 calc R U . . .
H35B H -0.004174 0.480373 0.182285 0.081 Uiso 1 1 calc R U . . .
H35C H 0.021348 0.413949 0.187446 0.081 Uiso 1 1 calc R U . . .
C39 C 0.4108(11) 0.1787(5) 0.5438(7) 0.078(4) Uani 1 1 d . U . . .
H39 H 0.379494 0.164096 0.582607 0.093 Uiso 1 1 calc R U . . .
C40 C 0.5165(12) 0.1842(7) 0.5548(9) 0.124(7) Uani 1 1 d . U . . .
H40A H 0.549473 0.194996 0.516175 0.186 Uiso 1 1 calc R U . . .
H40B H 0.542946 0.147798 0.569411 0.186 Uiso 1 1 calc R U . . .
H40C H 0.528127 0.213707 0.586030 0.186 Uiso 1 1 calc R U . . .
C41 C 0.3902(12) 0.1372(5) 0.4935(7) 0.079(4) Uani 1 1 d . U . . .
H41A H 0.318684 0.133425 0.487992 0.118 Uiso 1 1 calc R U . . .
H41B H 0.418331 0.100055 0.504261 0.118 Uiso 1 1 calc R U . . .
H41C H 0.419884 0.150840 0.454900 0.118 Uiso 1 1 calc R U . . .
C42 C 0.3919(11) 0.3593(5) 0.8224(6) 0.069(3) Uani 1 1 d . U . . .
H42 H 0.449205 0.337505 0.805414 0.082 Uiso 1 1 calc R U . . .
C43 C 0.4271(13) 0.4022(7) 0.8720(7) 0.104(5) Uani 1 1 d . U . . .
H43A H 0.472450 0.429698 0.853247 0.156 Uiso 1 1 calc R U . . .
H43B H 0.461143 0.381564 0.905166 0.156 Uiso 1 1 calc R U . . .
H43C H 0.370020 0.422350 0.889163 0.156 Uiso 1 1 calc R U . . .
C44 C 0.3144(13) 0.3172(7) 0.8532(8) 0.105(5) Uani 1 1 d . U . . .
H44A H 0.292750 0.289091 0.822588 0.158 Uiso 1 1 calc R U . . .
H44B H 0.257367 0.338991 0.867876 0.158 Uiso 1 1 calc R U . . .
H44C H 0.345425 0.297573 0.888138 0.158 Uiso 1 1 calc R U . . .
C45 C 0.1353(9) 0.5396(5) 0.8591(5) 0.048(2) Uani 1 1 d . U . . .
H45 H 0.168634 0.573906 0.876999 0.058 Uiso 1 1 calc R U . . .
C46 C 0.0276(9) 0.5522(5) 0.8491(6) 0.054(3) Uani 1 1 d . U . . .
H46A H 0.020714 0.582497 0.818203 0.082 Uiso 1 1 calc R U . . .
H46B H -0.002171 0.564585 0.888112 0.082 Uiso 1 1 calc R U . . .
H46C H -0.005804 0.517735 0.834408 0.082 Uiso 1 1 calc R U . . .
C47 C 0.1505(9) 0.4897(5) 0.9008(6) 0.054(3) Uani 1 1 d . U . . .
H47A H 0.123044 0.455420 0.881388 0.080 Uiso 1 1 calc R U . . .
H47B H 0.117156 0.496563 0.940262 0.080 Uiso 1 1 calc R U . . .
H47C H 0.221251 0.484247 0.908011 0.080 Uiso 1 1 calc R U . . .
C48 C 0.0978(12) 0.7857(5) 0.6494(7) 0.073(3) Uani 1 1 d . U . . .
H48 H 0.117360 0.797276 0.692117 0.087 Uiso 1 1 calc R U . . .
C49 C 0.0969(14) 0.8361(5) 0.6071(8) 0.100(5) Uani 1 1 d . U . . .
H49A H 0.077971 0.823869 0.565428 0.149 Uiso 1 1 calc R U . . .
H49B H 0.162856 0.853179 0.605836 0.149 Uiso 1 1 calc R U . . .
H49C H 0.049341 0.864250 0.622271 0.149 Uiso 1 1 calc R U . . .
C50 C -0.0016(10) 0.7580(7) 0.6498(8) 0.087(4) Uani 1 1 d . U . . .
H50A H -0.050162 0.784363 0.667383 0.131 Uiso 1 1 calc R U . . .
H50B H 0.000862 0.723238 0.674830 0.131 Uiso 1 1 calc R U . . .
H50C H -0.020712 0.748294 0.607382 0.131 Uiso 1 1 calc R U . . .
C51 C 0.4135(10) 0.8193(4) 0.4677(6) 0.062(3) Uani 1 1 d . U . . .
H51 H 0.387531 0.833763 0.427370 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3878(13) 0.8624(5) 0.5196(7) 0.088(5) Uani 1 1 d . U . . .
H52A H 0.424543 0.897861 0.512964 0.132 Uiso 1 1 calc R U . . .
H52B H 0.405826 0.846189 0.559796 0.132 Uiso 1 1 calc R U . . .
H52C H 0.316859 0.870421 0.518882 0.132 Uiso 1 1 calc R U . . .
C53 C 0.5252(10) 0.8078(6) 0.4617(6) 0.076(3) Uani 1 1 d . U . . .
H53A H 0.536450 0.778705 0.429903 0.113 Uiso 1 1 calc R U . . .
H53B H 0.551018 0.794193 0.501351 0.113 Uiso 1 1 calc R U . . .
H53C H 0.559085 0.843036 0.449976 0.113 Uiso 1 1 calc R U . . .
C54 C 0.3963(12) 0.6406(6) 0.1865(6) 0.072(3) Uani 1 1 d . U . . .
H54 H 0.451568 0.662874 0.205346 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3287(13) 0.6795(6) 0.1583(8) 0.100(5) Uani 1 1 d . U . . .
H55A H 0.364333 0.704186 0.129415 0.150 Uiso 1 1 calc R U . . .
H55B H 0.297364 0.702897 0.190312 0.150 Uiso 1 1 calc R U . . .
H55C H 0.277948 0.658076 0.135906 0.150 Uiso 1 1 calc R U . . .
C56 C 0.4395(11) 0.5975(6) 0.1413(6) 0.084(4) Uani 1 1 d . U . . .
H56A H 0.467880 0.617668 0.105817 0.126 Uiso 1 1 calc R U . . .
H56B H 0.387317 0.571787 0.126992 0.126 Uiso 1 1 calc R U . . .
H56C H 0.491191 0.575342 0.161945 0.126 Uiso 1 1 calc R U . . .
C57 C 0.4838(9) 0.5413(6) 0.5310(8) 0.069(4) Uani 1 1 d . U . . .
H57A H 0.467187 0.546166 0.575296 0.083 Uiso 1 1 calc R U . . .
H57B H 0.470081 0.577782 0.509648 0.083 Uiso 1 1 calc R U . . .
C58 C 0.5894(8) 0.5270(4) 0.5248(6) 0.051(2) Uani 1 1 d . U . . .
H58A H 0.619477 0.519702 0.565690 0.062 Uiso 1 1 calc R U . . .
H58B H 0.625834 0.558286 0.504220 0.062 Uiso 1 1 calc R U . . .
C59 C 0.5902(8) 0.4733(4) 0.4851(7) 0.050(2) Uani 1 1 d . U . . .
H59A H 0.617560 0.481226 0.443595 0.061 Uiso 1 1 calc R U . . .
H59B H 0.629805 0.442855 0.504870 0.061 Uiso 1 1 calc R U . . .
C60 C 0.4831(9) 0.4562(5) 0.4809(8) 0.066(3) Uani 1 1 d . U . . .
H60A H 0.464653 0.449945 0.437166 0.079 Uiso 1 1 calc R U . . .
H60B H 0.472277 0.420123 0.503740 0.079 Uiso 1 1 calc R U . . .
O2 O 0.0036(11) 0.7003(3) 0.2586(10) 0.079(4) Uani 0.82(2) 1 d . U P A 1
O3 O 0.520(2) 0.4553(10) 0.2264(13) 0.100(6) Uani 0.453(16) 1 d D U P B 1
C36 C 0.1014(13) 0.2151(5) 0.3589(8) 0.046(3) Uani 0.650(13) 1 d . U P C 1
C37 C -0.0011(13) 0.2440(9) 0.3534(9) 0.056(4) Uani 0.650(13) 1 d . U P C 1
C38 C 0.1030(16) 0.1594(6) 0.4015(9) 0.069(5) Uani 0.650(13) 1 d . U P C 1
C101 C -0.0745(13) 0.6653(6) 0.2295(9) 0.074(4) Uani 0.82(2) 1 d . U P A 1
C102 C -0.0287(17) 0.6057(6) 0.2315(10) 0.090(5) Uani 0.82(2) 1 d . U P A 1
C103 C 0.0394(19) 0.6088(8) 0.2933(14) 0.113(6) Uani 0.82(2) 1 d . U P A 1
C104 C 0.0837(16) 0.6653(7) 0.2856(13) 0.085(5) Uani 0.82(2) 1 d . U P A 1
C105 C 0.565(2) 0.3927(10) 0.2241(14) 0.068(6) Uani 0.453(16) 1 d D U P B 1
C106 C 0.486(3) 0.3636(9) 0.2504(19) 0.101(8) Uani 0.453(16) 1 d D U P B 1
C107 C 0.454(3) 0.3973(15) 0.3005(17) 0.112(9) Uani 0.453(16) 1 d D U P B 1
C108 C 0.486(3) 0.4448(16) 0.2893(17) 0.103(8) Uani 0.453(16) 1 d D U P B 1
O4 O -0.029(5) 0.6909(19) 0.229(3) 0.087(10) Uani 0.18(2) 1 d D U P A 2
O5 O 0.5547(16) 0.4175(10) 0.1932(13) 0.075(6) Uani 0.297(16) 1 d D U P B 2
C61 C 0.1005(18) 0.2528(8) 0.4247(10) 0.056(5) Uani 0.350(13) 1 d . U P C 2
C62 C 0.0893(18) 0.1935(9) 0.4581(11) 0.060(6) Uani 0.350(13) 1 d . U P C 2
C63 C 0.007(2) 0.2638(11) 0.3821(16) 0.063(6) Uani 0.350(13) 1 d . U P C 2
C109 C -0.119(6) 0.664(2) 0.244(4) 0.091(11) Uani 0.18(2) 1 d D U P A 2
C110 C -0.076(5) 0.595(2) 0.224(4) 0.087(12) Uani 0.18(2) 1 d D U P A 2
C111 C 0.044(5) 0.600(2) 0.252(5) 0.086(11) Uani 0.18(2) 1 d D U P A 2
C112 C 0.053(6) 0.671(2) 0.266(4) 0.063(11) Uiso 0.18(2) 1 d D U P A 2
C113 C 0.567(3) 0.3767(15) 0.2559(16) 0.085(8) Uani 0.297(16) 1 d D U P B 2
C114 C 0.448(3) 0.3984(14) 0.2705(19) 0.066(7) Uani 0.297(16) 1 d D U P B 2
C115 C 0.481(4) 0.4678(15) 0.2767(18) 0.089(9) Uani 0.297(16) 1 d D U P B 2
C116 C 0.488(3) 0.4751(15) 0.1981(18) 0.087(9) Uani 0.297(16) 1 d D U P B 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 N5 1.953(8) . ?
Mn1 N7 1.967(8) . ?
Mn1 N3 1.972(7) . ?
Mn1 N1 1.990(8) . ?
Mn1 Cl1 2.3938(14) . ?
Mn1 O1 2.511(4) . ?
S1 C3 1.741(11) . ?
S1 C33 1.817(12) . ?
S2 C61 1.50(3) . ?
S2 C6 1.753(11) . ?
S2 C36 1.801(15) . ?
S3 C11 1.770(12) . ?
S3 C39 1.838(11) . ?
S4 C14 1.763(12) . ?
S4 C42 1.791(13) . ?
S5 C19 1.764(11) . ?
S5 C45 1.833(12) . ?
S6 C22 1.755(11) . ?
S6 C48 1.830(13) . ?
S7 C27 1.745(12) . ?
S7 C51 1.822(10) . ?
S8 C30 1.744(12) . ?
S8 C54 1.840(13) . ?
O1 C60 1.374(14) . ?
O1 C57 1.384(14) . ?
N1 C1 1.365(13) . ?
N1 C8 1.377(10) . ?
N2 C9 1.326(13) . ?
N2 C8 1.349(13) . ?
N3 C16 1.357(13) . ?
N3 C9 1.357(11) . ?
N4 C17 1.333(12) . ?
N4 C16 1.337(11) . ?
N5 C17 1.378(13) . ?
N5 C24 1.379(10) . ?
N6 C24 1.299(12) . ?
N6 C25 1.328(13) . ?
N7 C32 1.379(12) . ?
N7 C25 1.395(10) . ?
N8 C32 1.319(11) . ?
N8 C1 1.326(12) . ?
C1 C2 1.446(12) . ?
C2 C7 1.393(14) . ?
C2 C3 1.395(15) . ?
C3 C4 1.435(13) . ?
C4 C5 1.343(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(12) . ?
C7 C8 1.438(14) . ?
C9 C10 1.465(14) . ?
C10 C15 1.394(14) . ?
C10 C11 1.428(13) . ?
C11 C12 1.364(17) . ?
C12 C13 1.388(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(17) . ?
C15 C16 1.453(13) . ?
C17 C18 1.472(12) . ?
C18 C19 1.406(15) . ?
C18 C23 1.422(14) . ?
C19 C20 1.358(14) . ?
C20 C21 1.405(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(12) . ?
C23 C24 1.471(13) . ?
C25 C26 1.426(14) . ?
C26 C27 1.402(13) . ?
C26 C31 1.423(14) . ?
C27 C28 1.407(17) . ?
C28 C29 1.372(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(16) . ?
C31 C32 1.455(13) . ?
C33 C35 1.515(15) . ?
C33 C34 1.543(15) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 C40 1.46(2) . ?
C39 C41 1.488(16) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.547(17) . ?
C42 C44 1.59(2) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.493(15) . ?
C45 C46 1.505(16) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.495(19) . ?
C48 C49 1.496(17) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.544(18) . ?
C51 C52 1.552(16) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.43(2) . ?
C54 C56 1.525(17) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.477(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.526(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.508(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O2 C101 1.48(2) . ?
O2 C104 1.48(2) . ?
O3 C108 1.46(2) . ?
O3 C105 1.59(3) . ?
C36 C37 1.55(2) . ?
C36 C38 1.598(19) . ?
C101 C102 1.53(2) . ?
C102 C103 1.63(2) . ?
C103 C104 1.46(3) . ?
C105 C106 1.39(2) . ?
C106 C107 1.41(2) . ?
C107 C108 1.22(5) . ?
O4 C109 1.42(8) . ?
O4 C112 1.44(3) . ?
O5 C116 1.63(2) . ?
O5 C113 1.67(3) . ?
C61 C62 1.57(3) . ?
C61 C63 1.58(4) . ?
C109 C110 1.77(3) . ?
C110 C111 1.74(3) . ?
C111 C112 1.69(3) . ?
C113 C114 1.72(3) . ?
C114 C115 1.70(3) . ?
C115 C116 1.71(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
N5 Mn1 N7 89.7(3) . . ?
N5 Mn1 N3 89.9(3) . . ?
N7 Mn1 N3 166.74(17) . . ?
N5 Mn1 N1 170.24(17) . . ?
N7 Mn1 N1 88.5(3) . . ?
N3 Mn1 N1 89.7(3) . . ?
N5 Mn1 Cl1 94.6(3) . . ?
N7 Mn1 Cl1 96.6(3) . . ?
N3 Mn1 Cl1 96.6(3) . . ?
N1 Mn1 Cl1 95.1(3) . . ?
N5 Mn1 O1 85.4(4) . . ?
N7 Mn1 O1 84.0(4) . . ?
N3 Mn1 O1 82.8(4) . . ?
N1 Mn1 O1 84.9(4) . . ?
Cl1 Mn1 O1 179.4(3) . . ?
C3 S1 C33 106.1(5) . . ?
C61 S2 C6 111.4(9) . . ?
C6 S2 C36 104.3(6) . . ?
C11 S3 C39 103.8(6) . . ?
C14 S4 C42 104.2(6) . . ?
C19 S5 C45 104.0(5) . . ?
C22 S6 C48 104.4(6) . . ?
C27 S7 C51 105.7(5) . . ?
C30 S8 C54 104.4(6) . . ?
C60 O1 C57 111.1(5) . . ?
C60 O1 Mn1 124.6(7) . . ?
C57 O1 Mn1 124.3(7) . . ?
C1 N1 C8 109.0(8) . . ?
C1 N1 Mn1 124.5(5) . . ?
C8 N1 Mn1 123.4(7) . . ?
C9 N2 C8 122.6(7) . . ?
C16 N3 C9 108.9(8) . . ?
C16 N3 Mn1 124.7(6) . . ?
C9 N3 Mn1 125.1(7) . . ?
C17 N4 C16 122.5(9) . . ?
C17 N5 C24 108.7(8) . . ?
C17 N5 Mn1 124.6(5) . . ?
C24 N5 Mn1 124.5(7) . . ?
C24 N6 C25 123.1(7) . . ?
C32 N7 C25 108.9(8) . . ?
C32 N7 Mn1 125.7(6) . . ?
C25 N7 Mn1 124.6(7) . . ?
C32 N8 C1 122.5(9) . . ?
N8 C1 N1 126.4(8) . . ?
N8 C1 C2 125.0(9) . . ?
N1 C1 C2 108.3(8) . . ?
C7 C2 C3 122.3(9) . . ?
C7 C2 C1 107.4(9) . . ?
C3 C2 C1 130.3(10) . . ?
C2 C3 C4 114.0(10) . . ?
C2 C3 S1 121.8(8) . . ?
C4 C3 S1 124.2(9) . . ?
C5 C4 C3 123.8(11) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C4 C5 C6 122.2(10) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 115.5(10) . . ?
C5 C6 S2 121.9(8) . . ?
C7 C6 S2 122.6(9) . . ?
C2 C7 C6 122.2(10) . . ?
C2 C7 C8 106.4(8) . . ?
C6 C7 C8 131.3(10) . . ?
N2 C8 N1 125.8(9) . . ?
N2 C8 C7 124.9(8) . . ?
N1 C8 C7 108.9(9) . . ?
N2 C9 N3 127.8(9) . . ?
N2 C9 C10 123.5(8) . . ?
N3 C9 C10 108.7(8) . . ?
C15 C10 C11 122.0(10) . . ?
C15 C10 C9 106.7(8) . . ?
C11 C10 C9 131.1(10) . . ?
C12 C11 C10 115.6(10) . . ?
C12 C11 S3 124.6(8) . . ?
C10 C11 S3 119.8(9) . . ?
C11 C12 C13 123.6(9) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 121.2(11) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 116.5(11) . . ?
C15 C14 S4 119.9(7) . . ?
C13 C14 S4 123.5(10) . . ?
C10 C15 C14 121.0(8) . . ?
C10 C15 C16 105.7(9) . . ?
C14 C15 C16 133.0(9) . . ?
N4 C16 N3 127.5(8) . . ?
N4 C16 C15 122.5(9) . . ?
N3 C16 C15 109.9(8) . . ?
N4 C17 N5 126.0(8) . . ?
N4 C17 C18 123.9(9) . . ?
N5 C17 C18 110.0(8) . . ?
C19 C18 C23 121.6(9) . . ?
C19 C18 C17 133.3(9) . . ?
C23 C18 C17 105.1(9) . . ?
C20 C19 C18 117.6(10) . . ?
C20 C19 S5 123.7(9) . . ?
C18 C19 S5 118.7(8) . . ?
C19 C20 C21 120.5(11) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 123.9(10) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C23 115.8(10) . . ?
C21 C22 S6 123.8(8) . . ?
C23 C22 S6 120.3(8) . . ?
C22 C23 C18 120.5(10) . . ?
C22 C23 C24 132.3(9) . . ?
C18 C23 C24 107.2(8) . . ?
N6 C24 N5 127.3(9) . . ?
N6 C24 C23 124.0(7) . . ?
N5 C24 C23 108.7(8) . . ?
N6 C25 N7 126.5(9) . . ?
N6 C25 C26 124.5(8) . . ?
N7 C25 C26 109.0(8) . . ?
C27 C26 C31 121.3(10) . . ?
C27 C26 C25 131.7(10) . . ?
C31 C26 C25 107.0(8) . . ?
C26 C27 C28 114.9(10) . . ?
C26 C27 S7 120.9(9) . . ?
C28 C27 S7 124.2(7) . . ?
C29 C28 C27 123.0(9) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C29 C30 123.7(11) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 114.4(11) . . ?
C29 C30 S8 124.4(10) . . ?
C31 C30 S8 121.0(7) . . ?
C30 C31 C26 122.8(8) . . ?
C30 C31 C32 130.5(9) . . ?
C26 C31 C32 106.6(9) . . ?
N8 C32 N7 127.4(8) . . ?
N8 C32 C31 124.3(9) . . ?
N7 C32 C31 108.3(8) . . ?
C35 C33 C34 111.4(10) . . ?
C35 C33 S1 112.6(9) . . ?
C34 C33 S1 105.6(7) . . ?
C35 C33 H33 109.0 . . ?
C34 C33 H33 109.0 . . ?
S1 C33 H33 109.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C39 C41 111.2(13) . . ?
C40 C39 S3 115.9(12) . . ?
C41 C39 S3 105.0(9) . . ?
C40 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
S3 C39 H39 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 108.4(13) . . ?
C43 C42 S4 106.0(9) . . ?
C44 C42 S4 111.2(10) . . ?
C43 C42 H42 110.4 . . ?
C44 C42 H42 110.4 . . ?
S4 C42 H42 110.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 112.0(10) . . ?
C47 C45 S5 103.8(7) . . ?
C46 C45 S5 112.0(9) . . ?
C47 C45 H45 109.6 . . ?
C46 C45 H45 109.6 . . ?
S5 C45 H45 109.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C49 109.9(14) . . ?
C50 C48 S6 111.9(10) . . ?
C49 C48 S6 103.0(10) . . ?
C50 C48 H48 110.6 . . ?
C49 C48 H48 110.6 . . ?
S6 C48 H48 110.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 113.3(12) . . ?
C53 C51 S7 111.1(9) . . ?
C52 C51 S7 104.3(8) . . ?
C53 C51 H51 109.3 . . ?
C52 C51 H51 109.3 . . ?
S7 C51 H51 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 113.3(13) . . ?
C55 C54 S8 111.9(12) . . ?
C56 C54 S8 105.5(9) . . ?
C55 C54 H54 108.7 . . ?
C56 C54 H54 108.7 . . ?
S8 C54 H54 108.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C57 C58 110.4(9) . . ?
O1 C57 H57A 109.6 . . ?
C58 C57 H57A 109.6 . . ?
O1 C57 H57B 109.6 . . ?
C58 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 C59 104.3(11) . . ?
C57 C58 H58A 110.9 . . ?
C59 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
C59 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C60 C59 C58 104.3(11) . . ?
C60 C59 H59A 110.9 . . ?
C58 C59 H59A 110.9 . . ?
C60 C59 H59B 110.9 . . ?
C58 C59 H59B 110.9 . . ?
H59A C59 H59B 108.9 . . ?
O1 C60 C59 109.1(9) . . ?
O1 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
O1 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C101 O2 C104 112.6(8) . . ?
C108 O3 C105 90(2) . . ?
C37 C36 C38 114.5(15) . . ?
C37 C36 S2 115.6(11) . . ?
C38 C36 S2 102.8(11) . . ?
O2 C101 C102 101.8(15) . . ?
C101 C102 C103 102.3(15) . . ?
C104 C103 C102 100.3(18) . . ?
C103 C104 O2 104.2(17) . . ?
C106 C105 O3 98(2) . . ?
C105 C106 C107 106(2) . . ?
C108 C107 C106 104(3) . . ?
C107 C108 O3 117(4) . . ?
C109 O4 C112 113(6) . . ?
C116 O5 C113 119(2) . . ?
S2 C61 C62 112.1(17) . . ?
S2 C61 C63 114.2(18) . . ?
C62 C61 C63 109.5(18) . . ?
O4 C109 C110 94(3) . . ?
C111 C110 C109 99(4) . . ?
C112 C111 C110 101(4) . . ?
O4 C112 C111 100(5) . . ?
O5 C113 C114 83(2) . . ?
C115 C114 C113 93(3) . . ?
C114 C115 C116 92(3) . . ?
O5 C116 C115 91(2) . . ?

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.070


# start Validation Reply Form
_vrf_PLAT315_PCMNIXXXX_0m_b      
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C37 Check
RESPONSE: Disordered protons.
;
_vrf_PLAT341_PCMNIXXXX_0m_b      
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01616 Ang.
RESPONSE: Poorly diffracting crystal.
;
_vrf_PLAT934_PCMNIXXXX_0m_b      
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 4 Check
RESPONSE: Poorly diffracting crystal.
;
_vrf_PLAT987_PCMNIXXXX_0m_b      
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: All data fit a single domain, no twin.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_DM_nBuOPcMnI_tol_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1895298'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-03 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_chemical_formula_sum            'C64 H80 I Mn N8 O8'
_chemical_formula_moiety         'C64 H80 I Mn N8 O8'
_chemical_formula_weight         1271.20
_chemical_absolute_configuration syn
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

#------------------------------------------------
_cell_length_a                   11.7058(4)
_cell_length_b                   15.8078(5)
_cell_length_c                   16.9440(5)
_cell_angle_alpha                89.382(2)
_cell_angle_beta                 75.678(2)
_cell_angle_gamma                84.468(2)
_cell_volume                     3023.50(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      66.59

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.082

_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    6.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5392
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   twinabs

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            10360
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_theta_min         2.692
_diffrn_reflns_theta_max         66.722
_diffrn_reflns_theta_full        66.722
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20

#==========================================================================
# 8. REFINEMENT DATA

_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_number_total             10360
_reflns_number_gt                9002
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10360
_refine_ls_number_parameters     819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          1.499
_refine_ls_shift/su_mean         0.031


_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²+6.0077P] where P=(Fo²+2Fc²)/3'


#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_hydrogens   difmap

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'
I I -0.3257 6.8362 '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'

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
I1 I 0.22815(4) 0.77464(2) 0.43572(3) 0.05522(18) Uani 1 1 d . . . . .
C1' C 0.2549(6) 0.9373(5) 0.8470(4) 0.0633(19) Uani 1 1 d . . . . .
H1'A H 0.273724 0.876091 0.843051 0.076 Uiso 1 1 calc R U . . .
H1'B H 0.321975 0.963314 0.813815 0.076 Uiso 1 1 calc R U . . .
O1 O 0.1499(4) 0.9606(3) 0.8157(3) 0.0552(11) Uani 1 1 d . . . . .
Mn1 Mn 0.33419(6) 0.69293(5) 0.54601(4) 0.02654(19) Uani 1 1 d . . . . .
N1 N 0.2225(4) 0.7395(3) 0.6466(2) 0.0300(9) Uani 1 1 d . . . . .
C1 C 0.2289(5) 0.8138(3) 0.6869(3) 0.0340(11) Uani 1 1 d . . . . .
N2 N 0.0793(4) 0.6343(3) 0.6650(2) 0.0328(9) Uani 1 1 d . . . . .
C2' C 0.2355(7) 0.9648(5) 0.9319(5) 0.066(2) Uani 1 1 d . . . . .
H2'A H 0.167411 0.939304 0.964469 0.079 Uiso 1 1 calc R U . . .
H2'B H 0.216818 1.025971 0.935295 0.079 Uiso 1 1 calc R U . . .
O2 O -0.1210(4) 0.6906(3) 0.8150(3) 0.0551(11) Uani 1 1 d . . . . .
C2 C 0.1236(5) 0.8270(4) 0.7540(3) 0.0367(12) Uani 1 1 d . . . . .
O3 O -0.0924(4) 0.5153(3) 0.6793(2) 0.0457(10) Uani 1 1 d . . . . .
C3' C 0.3401(7) 0.9418(7) 0.9679(5) 0.080(3) Uani 1 1 d . . . . .
H3A H 0.358330 0.880617 0.964036 0.096 Uiso 1 1 calc R U . . .
H3B H 0.407953 0.966916 0.934552 0.096 Uiso 1 1 calc R U . . .
N3 N 0.2497(4) 0.5906(3) 0.5539(2) 0.0295(8) Uani 1 1 d . . . . .
C3 C 0.0854(5) 0.8949(4) 0.8119(3) 0.0429(13) Uani 1 1 d . . . . .
O4 O 0.2475(3) 0.3514(2) 0.4240(2) 0.0380(8) Uani 1 1 d . . . . .
C4' C 0.3260(11) 0.9683(12) 1.0535(7) 0.147(7) Uani 1 1 d . . . . .
H4A H 0.396245 0.948954 1.070583 0.221 Uiso 1 1 calc R U . . .
H4B H 0.259199 0.944025 1.087584 0.221 Uiso 1 1 calc R U . . .
H4C H 0.313272 1.029178 1.057909 0.221 Uiso 1 1 calc R U . . .
N4 N 0.3776(4) 0.5038(3) 0.4444(2) 0.0298(9) Uani 1 1 d . . . . .
C4 C -0.0249(6) 0.8919(4) 0.8649(4) 0.0520(16) Uani 1 1 d . . . . .
H4 H -0.055172 0.936371 0.901847 0.062 Uiso 1 1 calc R U . . .
N5 N 0.4637(4) 0.6328(3) 0.4641(2) 0.0294(9) Uani 1 1 d . . . . .
O5 O 0.5561(4) 0.4024(3) 0.3136(2) 0.0525(11) Uani 1 1 d . . . . .
C5' C -0.0717(8) 0.6099(6) 0.8416(5) 0.072(2) Uani 1 1 d . . . . .
H5A H -0.062499 0.566234 0.800093 0.086 Uiso 1 1 calc R U . A 1
H5B H 0.005222 0.615878 0.851556 0.086 Uiso 1 1 calc R U . A 1
C5 C -0.0913(6) 0.8239(5) 0.8641(4) 0.0528(16) Uani 1 1 d . . . . .
H5 H -0.164860 0.824206 0.901001 0.063 Uiso 1 1 calc R U . . .
C6 C -0.0528(5) 0.7564(4) 0.8111(3) 0.0439(13) Uani 1 1 d . . . . .
N6 N 0.6022(4) 0.7403(3) 0.4427(3) 0.0343(9) Uani 1 1 d . . . . .
O6 O 0.7941(4) 0.6915(3) 0.3076(3) 0.0636(14) Uani 1 1 d . . . . .
N7 N 0.4379(3) 0.7813(3) 0.5567(2) 0.0293(8) Uani 1 1 d . . . . .
C7' C -0.185(3) 0.6106(16) 0.9864(11) 0.162(12) Uani 0.71(2) 1 d . . P B 1
H7A H -0.224312 0.667692 0.990093 0.195 Uiso 0.71(2) 1 calc R U P B 1
H7B H -0.115304 0.612096 1.007934 0.195 Uiso 0.71(2) 1 calc R U P B 1
C8' C -0.268(4) 0.552(3) 1.0378(19) 0.24(2) Uani 0.71(2) 1 d . . P B 1
H8A H -0.328593 0.541487 1.011084 0.291 Uiso 0.71(2) 1 calc R U P B 1
H8B H -0.303080 0.577386 1.090245 0.291 Uiso 0.71(2) 1 calc R U P B 1
H8C H -0.223796 0.498586 1.044407 0.291 Uiso 0.71(2) 1 calc R U P B 1
C6' C -0.1533(16) 0.5877(14) 0.9151(10) 0.116(7) Uani 0.71(2) 1 d . . P B 1
H6A H -0.227719 0.591002 0.899195 0.139 Uiso 0.71(2) 1 calc R U P B 1
H6B H -0.131050 0.527401 0.919047 0.139 Uiso 0.71(2) 1 calc R U P B 1
C8A C -0.196(7) 0.512(9) 1.006(4) 0.28(9) Uani 0.29(2) 1 d . . P B 2
H8D H -0.262462 0.524027 0.981791 0.414 Uiso 0.29(2) 1 calc R U P B 2
H8E H -0.202752 0.552151 1.049223 0.414 Uiso 0.29(2) 1 calc R U P B 2
H8F H -0.195799 0.455648 1.026318 0.414 Uiso 0.29(2) 1 calc R U P B 2
C7A C -0.110(5) 0.519(3) 0.9571(19) 0.117(18) Uani 0.29(2) 1 d . . P B 2
H7C H -0.120933 0.488957 0.910060 0.140 Uiso 0.29(2) 1 calc R U P B 2
H7D H -0.051372 0.482787 0.976614 0.140 Uiso 0.29(2) 1 calc R U P B 2
C6A C -0.045(4) 0.594(3) 0.9207(18) 0.102(15) Uani 0.29(2) 1 d . . P B 2
H6C H -0.071450 0.643407 0.956098 0.123 Uiso 0.29(2) 1 calc R U P B 2
H6D H 0.039514 0.580965 0.913939 0.123 Uiso 0.29(2) 1 calc R U P B 2
O7 O 0.7612(4) 0.8752(3) 0.4169(3) 0.0577(12) Uani 1 1 d . . . . .
C7 C 0.0560(5) 0.7605(4) 0.7534(3) 0.0375(12) Uani 1 1 d . . . . .
N8 N 0.3119(4) 0.8655(3) 0.6695(3) 0.0327(9) Uani 1 1 d . . . . .
O8 O 0.4271(4) 1.0206(3) 0.6834(3) 0.0538(11) Uani 1 1 d . . . . .
C8 C 0.1183(4) 0.7045(3) 0.6852(3) 0.0333(11) Uani 1 1 d . . . . .
C9 C 0.1389(4) 0.5827(3) 0.6055(3) 0.0307(10) Uani 1 1 d . . . . .
C9' C -0.2101(5) 0.4884(4) 0.7047(4) 0.0486(14) Uani 1 1 d . . . . .
H9'A H -0.234420 0.470810 0.657188 0.058 Uiso 1 1 calc R U . . .
H9'B H -0.264733 0.536179 0.730086 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0951(5) 0.5050(3) 0.5859(3) 0.0324(10) Uani 1 1 d . . . . .
C10' C -0.2170(6) 0.4162(5) 0.7638(4) 0.0610(18) Uani 1 1 d . . . . .
H10A H -0.168803 0.366439 0.736829 0.073 Uiso 1 1 calc R U . . .
H10B H -0.185477 0.431606 0.808951 0.073 Uiso 1 1 calc R U . . .
C11 C -0.0129(5) 0.4714(4) 0.6179(3) 0.0368(11) Uani 1 1 d . . . . .
C11' C -0.3422(11) 0.3952(11) 0.7959(12) 0.166(8) Uani 1 1 d . . . . .
H11A H -0.332218 0.333549 0.796709 0.199 Uiso 1 1 calc R U . C 1
H11B H -0.358365 0.412586 0.852589 0.199 Uiso 1 1 calc R U . C 1
C14 C 0.1636(5) 0.3881(3) 0.4870(3) 0.0330(11) Uani 1 1 d . . . . .
C14' C 0.3124(6) 0.2436(4) 0.3198(4) 0.0444(13) Uani 1 1 d . . . . .
H14A H 0.386763 0.236916 0.335785 0.053 Uiso 1 1 calc R U . . .
H14B H 0.319755 0.284222 0.275934 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0557(5) 0.3566(4) 0.5207(4) 0.0416(12) Uani 1 1 d . . . . .
H13 H 0.040383 0.305859 0.499831 0.050 Uiso 1 1 calc R U . . .
C13' C 0.2153(6) 0.2760(4) 0.3903(4) 0.0437(13) Uani 1 1 d . . . . .
H13A H 0.142846 0.289472 0.372764 0.052 Uiso 1 1 calc R U . . .
H13B H 0.201366 0.232619 0.431590 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0299(5) 0.3965(4) 0.5834(3) 0.0407(12) Uani 1 1 d . . . . .
H12 H -0.100750 0.372440 0.602874 0.049 Uiso 1 1 calc R U . . .
C12' C -0.4186(19) 0.4057(13) 0.7851(18) 0.130(11) Uani 0.60(2) 1 d . . P D 1
H12A H -0.436643 0.356217 0.759966 0.156 Uiso 0.60(2) 1 calc R U P D 1
H12B H -0.418798 0.453070 0.749238 0.156 Uiso 0.60(2) 1 calc R U P D 1
H12C H -0.477010 0.418327 0.835345 0.156 Uiso 0.60(2) 1 calc R U P D 1
C12A C -0.354(3) 0.331(3) 0.860(2) 0.17(2) Uani 0.40(2) 1 d . . P D 2
H12D H -0.350205 0.275469 0.836085 0.251 Uiso 0.40(2) 1 calc R U P D 2
H12E H -0.428200 0.342578 0.899209 0.251 Uiso 0.40(2) 1 calc R U P D 2
H12F H -0.290265 0.332180 0.886432 0.251 Uiso 0.40(2) 1 calc R U P D 2
C15 C 0.1834(4) 0.4650(3) 0.5217(3) 0.0306(10) Uani 1 1 d . . . . .
C15' C 0.2872(6) 0.1586(4) 0.2901(4) 0.0505(15) Uani 1 1 d . . . . .
H15A H 0.284727 0.117416 0.333176 0.061 Uiso 1 1 calc R U . . .
H15B H 0.209905 0.164790 0.278200 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5699(5) 0.5414(3) 0.3616(3) 0.0335(11) Uani 1 1 d . . . . .
C18' C 0.5465(7) 0.3685(5) 0.1750(5) 0.0625(18) Uani 1 1 d . . . . .
H18A H 0.575244 0.422677 0.156590 0.075 Uiso 1 1 calc R U . . .
H18B H 0.460618 0.376170 0.189867 0.075 Uiso 1 1 calc R U . . .
C17 C 0.4620(4) 0.5561(3) 0.4271(3) 0.0280(10) Uani 1 1 d . . . . .
C17' C 0.5909(6) 0.3404(4) 0.2487(4) 0.0462(14) Uani 1 1 d . . . . .
H17A H 0.559833 0.287190 0.267902 0.055 Uiso 1 1 calc R U . . .
H17B H 0.676587 0.330561 0.232972 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2790(4) 0.5202(3) 0.5022(3) 0.0276(10) Uani 1 1 d . . . . .
C16' C 0.3789(8) 0.1255(5) 0.2149(5) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.375277 0.162705 0.170219 0.106 Uiso 1 1 calc R U . . .
H16B H 0.363473 0.069540 0.201652 0.106 Uiso 1 1 calc R U . . .
H16C H 0.456289 0.123320 0.224997 0.106 Uiso 1 1 calc R U . . .
C19 C 0.6146(5) 0.4731(3) 0.3059(3) 0.0375(12) Uani 1 1 d . . . . .
C19' C 0.5889(15) 0.3027(7) 0.1061(6) 0.118(5) Uani 1 1 d . . . . .
H19A H 0.673362 0.303620 0.083351 0.142 Uiso 1 1 calc R U . . .
H19B H 0.574590 0.246409 0.127247 0.142 Uiso 1 1 calc R U . . .
C20 C 0.7208(5) 0.4838(4) 0.2483(3) 0.0449(14) Uani 1 1 d . . . . .
H20 H 0.752151 0.441108 0.209468 0.054 Uiso 1 1 calc R U . . .
C20' C 0.524(4) 0.3221(15) 0.0414(15) 0.38(3) Uani 1 1 d . . . . .
H20A H 0.556150 0.283729 -0.003952 0.460 Uiso 1 1 calc R U . . .
H20B H 0.533576 0.379501 0.023651 0.460 Uiso 1 1 calc R U . . .
H20C H 0.441740 0.315590 0.062735 0.460 Uiso 1 1 calc R U . . .
C21 C 0.7806(5) 0.5547(4) 0.2468(3) 0.0450(14) Uani 1 1 d . . . . .
H21 H 0.850667 0.558338 0.207010 0.054 Uiso 1 1 calc R U . . .
C21' C 0.9122(5) 0.6972(5) 0.2615(4) 0.0548(16) Uani 1 1 d . . . . .
H21A H 0.953895 0.640658 0.253140 0.066 Uiso 1 1 calc R U . . .
H21B H 0.952635 0.730559 0.291864 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7399(5) 0.6210(4) 0.3024(3) 0.0441(13) Uani 1 1 d . . . . .
C22' C 0.9158(8) 0.7376(6) 0.1799(5) 0.077(2) Uani 1 1 d . . . . .
H22A H 0.871407 0.705455 0.151425 0.093 Uiso 1 1 calc R U . . .
H22B H 0.875849 0.794618 0.189143 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6318(4) 0.6125(4) 0.3597(3) 0.0342(11) Uani 1 1 d . . . . .
C23' C 1.0351(10) 0.7428(7) 0.1269(6) 0.094(3) Uani 1 1 d . . . . .
H23A H 1.072597 0.685499 0.113868 0.112 Uiso 1 1 calc R U . . .
H23B H 1.081580 0.770809 0.156964 0.112 Uiso 1 1 calc R U . . .
C24 C 0.5655(4) 0.6686(3) 0.4254(3) 0.0313(11) Uani 1 1 d . . . . .
C24' C 1.0380(14) 0.7886(11) 0.0501(8) 0.138(6) Uani 1 1 d . . . . .
H24A H 1.118731 0.794138 0.021791 0.208 Uiso 1 1 calc R U . . .
H24B H 0.996007 0.843989 0.061957 0.208 Uiso 1 1 calc R U . . .
H24C H 1.001153 0.757322 0.016505 0.208 Uiso 1 1 calc R U . . .
C25 C 0.5448(4) 0.7922(3) 0.5027(3) 0.0329(11) Uani 1 1 d . . . . .
C25' C 0.8506(6) 0.9245(5) 0.3677(5) 0.0575(17) Uani 1 1 d . . . . .
H25A H 0.817779 0.982852 0.365025 0.069 Uiso 1 1 calc R U . . .
H25B H 0.875839 0.901156 0.312769 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5860(5) 0.8710(4) 0.5214(3) 0.0362(11) Uani 1 1 d . . . . .
C26' C 0.9545(6) 0.9218(6) 0.4050(5) 0.067(2) Uani 1 1 d . . . . .
H26A H 0.987462 0.863296 0.406819 0.080 Uiso 1 1 calc R U . . .
H26B H 0.928144 0.943595 0.460467 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6849(5) 0.9141(4) 0.4821(4) 0.0448(13) Uani 1 1 d . . . . .
C27' C 1.0532(7) 0.9758(6) 0.3551(6) 0.080(2) Uani 1 1 d . . . . .
H27A H 1.017907 1.032870 0.349222 0.096 Uiso 1 1 calc R U . . .
H27B H 1.112447 0.980046 0.385714 0.096 Uiso 1 1 calc R U . . .
C28 C 0.6936(6) 0.9929(4) 0.5132(4) 0.0500(15) Uani 1 1 d . . . . .
H28 H 0.757712 1.022565 0.488700 0.060 Uiso 1 1 calc R U . . .
C28' C 1.1114(8) 0.9407(8) 0.2747(6) 0.093(3) Uani 1 1 d . . . . .
H28A H 1.055093 0.942077 0.241893 0.139 Uiso 1 1 calc R U . . .
H28B H 1.142563 0.882981 0.279665 0.139 Uiso 1 1 calc R U . . .
H28C H 1.174842 0.973767 0.249438 0.139 Uiso 1 1 calc R U . . .
C29 C 0.6104(6) 1.0291(4) 0.5793(4) 0.0475(14) Uani 1 1 d . . . . .
H29 H 0.620248 1.082287 0.598030 0.057 Uiso 1 1 calc R U . . .
C29' C 0.4273(10) 1.1075(5) 0.7084(5) 0.078(3) Uani 1 1 d . . . . .
H29A H 0.460622 1.140766 0.661347 0.093 Uiso 1 1 calc R U . E 1
H29B H 0.346658 1.131459 0.731629 0.093 Uiso 1 1 calc R U . E 1
C30 C 0.5118(5) 0.9885(4) 0.6190(4) 0.0404(12) Uani 1 1 d . . . . .
C31 C 0.5002(5) 0.9079(4) 0.5876(3) 0.0368(11) Uani 1 1 d . . . . .
C32 C 0.4089(5) 0.8508(3) 0.6093(3) 0.0325(10) Uani 1 1 d . . . . .
C32A C 0.394(2) 1.200(3) 0.873(4) 0.33(4) Uani 0.714(18) 1 d . . P F 1
H32D H 0.336841 1.248322 0.874678 0.489 Uiso 0.714(18) 1 calc R U P F 1
H32E H 0.431221 1.204417 0.917231 0.489 Uiso 0.714(18) 1 calc R U P F 1
H32F H 0.354800 1.148928 0.878395 0.489 Uiso 0.714(18) 1 calc R U P F 1
C31' C 0.465(3) 1.1985(11) 0.8114(14) 0.170(15) Uani 0.714(18) 1 d . . P F 1
H31A H 0.537621 1.216251 0.821377 0.204 Uiso 0.714(18) 1 calc R U P F 1
H31B H 0.438400 1.239718 0.775549 0.204 Uiso 0.714(18) 1 calc R U P F 1
C30' C 0.4949(17) 1.1113(9) 0.7668(9) 0.093(5) Uani 0.714(18) 1 d . . P F 1
H30C H 0.578709 1.103438 0.739890 0.111 Uiso 0.714(18) 1 calc R U P F 1
H30D H 0.477280 1.066136 0.805810 0.111 Uiso 0.714(18) 1 calc R U P F 1
C32' C 0.345(2) 1.213(2) 0.916(2) 0.067(9) Uani 0.286(18) 1 d . . P F 2
H32A H 0.335742 1.262939 0.884203 0.101 Uiso 0.286(18) 1 calc R U P F 2
H32B H 0.378963 1.226391 0.959351 0.101 Uiso 0.286(18) 1 calc R U P F 2
H32C H 0.268611 1.192855 0.937586 0.101 Uiso 0.286(18) 1 calc R U P F 2
C30A C 0.3873(19) 1.1203(13) 0.7932(13) 0.045(7) Uani 0.286(18) 1 d . . P F 2
H30A H 0.338175 1.174040 0.800753 0.053 Uiso 0.286(18) 1 calc R U P F 2
H30B H 0.334303 1.076816 0.812424 0.053 Uiso 0.286(18) 1 calc R U P F 2
C31A C 0.452(6) 1.122(6) 0.843(3) 0.18(4) Uani 0.286(18) 1 d . . P F 2
H31C H 0.529767 1.139279 0.818799 0.221 Uiso 0.286(18) 1 calc R U P F 2
H31D H 0.458826 1.068214 0.871194 0.221 Uiso 0.286(18) 1 calc R U P F 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
I1 Mn1 2.7364(8) . ?
C1' C2' 1.464(10) . ?
C1' O1 1.470(9) . ?
O1 C3 1.352(8) . ?
Mn1 N5 1.960(4) . ?
Mn1 N3 1.962(4) . ?
Mn1 N1 1.974(4) . ?
Mn1 N7 1.975(4) . ?
N1 C1 1.382(7) . ?
N1 C8 1.397(7) . ?
C1 N8 1.307(7) . ?
C1 C2 1.455(7) . ?
N2 C9 1.316(7) . ?
N2 C8 1.319(7) . ?
C2' C3' 1.511(12) . ?
O2 C6 1.362(8) . ?
O2 C5' 1.462(10) . ?
C2 C7 1.376(8) . ?
C2 C3 1.424(8) . ?
O3 C11 1.357(7) . ?
O3 C9' 1.441(7) . ?
C3' C4' 1.479(13) . ?
N3 C16 1.387(6) . ?
N3 C9 1.389(6) . ?
C3 C4 1.383(9) . ?
O4 C14 1.352(6) . ?
O4 C13' 1.448(6) . ?
N4 C16 1.321(6) . ?
N4 C17 1.324(7) . ?
C4 C5 1.388(10) . ?
N5 C17 1.375(6) . ?
N5 C24 1.380(6) . ?
O5 C19 1.354(7) . ?
O5 C17' 1.435(7) . ?
C5' C6' 1.433(16) . ?
C5' C6A 1.46(4) . ?
C5 C6 1.370(9) . ?
C6 C7 1.407(8) . ?
N6 C24 1.311(7) . ?
N6 C25 1.316(7) . ?
O6 C22 1.349(8) . ?
O6 C21' 1.420(7) . ?
N7 C25 1.380(7) . ?
N7 C32 1.386(6) . ?
C7' C6' 1.22(2) . ?
C7' C8' 1.52(4) . ?
C8A C7A 1.14(7) . ?
C7A C6A 1.52(5) . ?
O7 C27 1.347(8) . ?
O7 C25' 1.452(8) . ?
C7 C8 1.460(7) . ?
N8 C32 1.327(7) . ?
O8 C30 1.346(8) . ?
O8 C29' 1.441(8) . ?
C9 C10 1.448(7) . ?
C9' C10' 1.506(10) . ?
C10 C11 1.399(7) . ?
C10 C15 1.408(7) . ?
C10' C11' 1.500(13) . ?
C11 C12 1.379(8) . ?
C11' C12' 0.954(19) . ?
C11' C12A 1.47(4) . ?
C14 C13 1.389(8) . ?
C14 C15 1.419(7) . ?
C14' C13' 1.487(9) . ?
C14' C15' 1.519(8) . ?
C13 C12 1.377(8) . ?
C15 C16 1.457(7) . ?
C15' C16' 1.510(10) . ?
C18 C23 1.390(8) . ?
C18 C19 1.414(7) . ?
C18 C17 1.462(7) . ?
C18' C17' 1.513(10) . ?
C18' C19' 1.526(12) . ?
C19 C20 1.401(8) . ?
C19' C20' 1.49(2) . ?
C20 C21 1.375(9) . ?
C21 C22 1.384(9) . ?
C21' C22' 1.510(10) . ?
C22 C23 1.409(7) . ?
C22' C23' 1.471(12) . ?
C23 C24 1.447(7) . ?
C23' C24' 1.478(14) . ?
C25 C26 1.443(8) . ?
C25' C26' 1.500(11) . ?
C26 C31 1.396(8) . ?
C26 C27 1.417(8) . ?
C26' C27' 1.572(11) . ?
C27 C28 1.380(9) . ?
C27' C28' 1.454(14) . ?
C28 C29 1.377(10) . ?
C29 C30 1.395(9) . ?
C29' C30A 1.41(2) . ?
C29' C30' 1.416(16) . ?
C30 C31 1.417(8) . ?
C31 C32 1.441(8) . ?
C32A C31' 1.17(5) . ?
C31' C30' 1.55(2) . ?
C32' C31A 2.02(7) . ?
C30A C31A 1.27(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2' C1' O1 111.5(6) . . ?
C3 O1 C1' 113.7(5) . . ?
N5 Mn1 N3 88.23(17) . . ?
N5 Mn1 N1 166.58(17) . . ?
N3 Mn1 N1 90.37(17) . . ?
N5 Mn1 N7 90.24(17) . . ?
N3 Mn1 N7 166.23(17) . . ?
N1 Mn1 N7 87.94(17) . . ?
N5 Mn1 I1 95.22(12) . . ?
N3 Mn1 I1 96.33(12) . . ?
N1 Mn1 I1 98.20(12) . . ?
N7 Mn1 I1 97.44(12) . . ?
C1 N1 C8 108.9(4) . . ?
C1 N1 Mn1 126.6(4) . . ?
C8 N1 Mn1 124.3(3) . . ?
N8 C1 N1 127.8(5) . . ?
N8 C1 C2 124.2(5) . . ?
N1 C1 C2 108.0(5) . . ?
C9 N2 C8 123.7(4) . . ?
C1' C2' C3' 114.0(6) . . ?
C6 O2 C5' 115.3(6) . . ?
C7 C2 C3 121.5(5) . . ?
C7 C2 C1 108.1(5) . . ?
C3 C2 C1 130.4(6) . . ?
C11 O3 C9' 118.3(5) . . ?
C4' C3' C2' 116.5(8) . . ?
C16 N3 C9 107.8(4) . . ?
C16 N3 Mn1 126.9(3) . . ?
C9 N3 Mn1 124.5(3) . . ?
O1 C3 C4 120.2(5) . . ?
O1 C3 C2 123.5(5) . . ?
C4 C3 C2 116.3(6) . . ?
C14 O4 C13' 114.7(4) . . ?
C16 N4 C17 122.9(4) . . ?
C3 C4 C5 121.5(5) . . ?
C17 N5 C24 109.0(4) . . ?
C17 N5 Mn1 126.7(3) . . ?
C24 N5 Mn1 123.5(3) . . ?
C19 O5 C17' 117.7(4) . . ?
C6' C5' O2 106.9(10) . . ?
O2 C5' C6A 126.1(19) . . ?
C6 C5 C4 122.5(6) . . ?
O2 C6 C5 119.6(5) . . ?
O2 C6 C7 123.5(5) . . ?
C5 C6 C7 116.9(6) . . ?
C24 N6 C25 124.4(4) . . ?
C22 O6 C21' 120.1(5) . . ?
C25 N7 C32 107.7(4) . . ?
C25 N7 Mn1 124.7(3) . . ?
C32 N7 Mn1 126.7(3) . . ?
C6' C7' C8' 112(3) . . ?
C7' C6' C5' 138(2) . . ?
C8A C7A C6A 134(8) . . ?
C5' C6A C7A 107(3) . . ?
C27 O7 C25' 117.7(5) . . ?
C2 C7 C6 121.1(5) . . ?
C2 C7 C8 107.3(5) . . ?
C6 C7 C8 131.6(6) . . ?
C1 N8 C32 123.1(4) . . ?
C30 O8 C29' 119.0(6) . . ?
N2 C8 N1 127.7(4) . . ?
N2 C8 C7 124.5(5) . . ?
N1 C8 C7 107.8(5) . . ?
N2 C9 N3 127.9(5) . . ?
N2 C9 C10 122.5(4) . . ?
N3 C9 C10 109.6(4) . . ?
O3 C9' C10' 112.2(5) . . ?
C11 C10 C15 122.4(5) . . ?
C11 C10 C9 130.9(5) . . ?
C15 C10 C9 106.7(4) . . ?
C11' C10' C9' 111.3(8) . . ?
O3 C11 C12 125.4(5) . . ?
O3 C11 C10 117.8(5) . . ?
C12 C11 C10 116.8(5) . . ?
C12' C11' C10' 141(2) . . ?
C12A C11' C10' 113(2) . . ?
O4 C14 C13 124.5(5) . . ?
O4 C14 C15 119.4(5) . . ?
C13 C14 C15 116.1(5) . . ?
C13' C14' C15' 110.4(5) . . ?
C12 C13 C14 123.4(5) . . ?
O4 C13' C14' 109.6(5) . . ?
C13 C12 C11 121.5(5) . . ?
C10 C15 C14 119.8(5) . . ?
C10 C15 C16 106.7(4) . . ?
C14 C15 C16 133.4(5) . . ?
C16' C15' C14' 112.6(6) . . ?
C23 C18 C19 120.8(5) . . ?
C23 C18 C17 106.8(4) . . ?
C19 C18 C17 132.4(5) . . ?
C17' C18' C19' 110.7(7) . . ?
N4 C17 N5 127.5(4) . . ?
N4 C17 C18 124.2(4) . . ?
N5 C17 C18 108.2(4) . . ?
O5 C17' C18' 112.1(5) . . ?
N4 C16 N3 126.6(5) . . ?
N4 C16 C15 124.3(4) . . ?
N3 C16 C15 109.2(4) . . ?
O5 C19 C20 125.3(5) . . ?
O5 C19 C18 118.9(5) . . ?
C20 C19 C18 115.7(5) . . ?
C20' C19' C18' 109.7(14) . . ?
C21 C20 C19 122.8(5) . . ?
C20 C21 C22 122.2(5) . . ?
O6 C21' C22' 111.7(6) . . ?
O6 C22 C21 126.5(5) . . ?
O6 C22 C23 117.5(5) . . ?
C21 C22 C23 116.0(6) . . ?
C23' C22' C21' 115.1(7) . . ?
C18 C23 C22 122.4(5) . . ?
C18 C23 C24 107.3(4) . . ?
C22 C23 C24 130.3(5) . . ?
C22' C23' C24' 114.7(10) . . ?
N6 C24 N5 128.5(4) . . ?
N6 C24 C23 122.9(5) . . ?
N5 C24 C23 108.6(4) . . ?
N6 C25 N7 126.5(5) . . ?
N6 C25 C26 124.0(5) . . ?
N7 C25 C26 109.5(4) . . ?
O7 C25' C26' 109.3(6) . . ?
C31 C26 C27 121.1(5) . . ?
C31 C26 C25 106.6(5) . . ?
C27 C26 C25 132.1(5) . . ?
C25' C26' C27' 111.5(7) . . ?
O7 C27 C28 125.7(5) . . ?
O7 C27 C26 117.3(5) . . ?
C28 C27 C26 117.1(6) . . ?
C28' C27' C26' 113.7(8) . . ?
C29 C28 C27 122.1(6) . . ?
C28 C29 C30 122.2(5) . . ?
C30A C29' O8 113.1(10) . . ?
C30' C29' O8 110.2(9) . . ?
O8 C30 C29 125.0(5) . . ?
O8 C30 C31 118.2(5) . . ?
C29 C30 C31 116.7(5) . . ?
C26 C31 C30 120.8(5) . . ?
C26 C31 C32 107.1(5) . . ?
C30 C31 C32 132.1(5) . . ?
N8 C32 N7 126.7(5) . . ?
N8 C32 C31 124.1(5) . . ?
N7 C32 C31 109.1(4) . . ?
C32A C31' C30' 115(3) . . ?
C29' C30' C31' 109.7(15) . . ?
C31A C30A C29' 126(3) . . ?
C30A C31A C32' 95(4) . . ?

_refine_diff_density_max         1.494
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.128




# start Validation Reply Form
_vrf_SHFSU01_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Numerous disordered butyl chains, structure was refined more than 40 times once disorder was modeled.
;
_vrf_PLAT080_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: Maximum Shift/Error ............................ 1.50 Why ?
RESPONSE: Numerous disordered butyl chains, structure was refined more than 40 times once disorder was modeled.
;
_vrf_PLAT213_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: Atom C8A has ADP max/min Ratio ..... 8.0 prolat
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT234_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: Large Hirshfeld Difference C31 --C32A . 0.36 Ang.
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT410_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: Short Intra H...H Contact H5B ..H6D . 1.32 Ang.
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT412_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: Short Intra XH3 .. XHn H11A ..H12A . 1.52 Ang.
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT413_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: Short Inter XH3 .. XHn H20A ..H12E . 1.86 Ang.
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT220_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: Numerous disordered butyl chains.
;
_vrf_PLAT242_cu_DM_nBuOPcMnI_tol_0m_5 
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of C19 Check
RESPONSE: Disordered butyl chain.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_DM_nBuOPcMnDMAP2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1896940'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C90 H108 F6 Mn N12 O8 Sb Cl4'
_chemical_formula_moiety         'C78 H100 F6 Mn N12 O8 Sb 2(C6 H4 Cl2)'
_chemical_formula_weight         1918.36
_chemical_absolute_configuration syn
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

#------------------------------------------------
_cell_length_a                   25.6866(4)
_cell_length_b                   31.2724(5)
_cell_length_c                   11.2657(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9049.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8712
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      66.59

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.078

_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             3976
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            54574
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_theta_min         2.826
_diffrn_reflns_theta_max         66.654
_diffrn_reflns_theta_full        66.654
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

#==========================================================================
# 8. REFINEMENT DATA

_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)'
_reflns_number_total             8169
_reflns_number_gt                5119
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8169
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+15.5374P] where P=(Fo²+2Fc²)/3'


#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_hydrogens   mixed

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'
F F 0.0727 0.0534 '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'
Sb Sb -0.0562 5.8946 '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'



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
C1C C 0.6705(3) 0.4047(2) -0.0969(7) 0.057(2) Uani 1 1 d . . . . .
C1 C 0.6099(2) 0.28728(18) 0.3155(5) 0.0258(11) Uani 1 1 d . . . . .
Sb1 Sb 0.500000 0.500000 0.000000 0.04246(18) Uani 1 2 d S . P . .
Mn1 Mn 0.70975(5) 0.250000 0.40318(10) 0.0204(3) Uani 1 2 d S T P . .
O1 O 0.50515(18) 0.30733(15) 0.1979(5) 0.0485(11) Uani 1 1 d . . . . .
N1 N 0.5876(2) 0.250000 0.2941(5) 0.0250(14) Uani 1 2 d S T P . .
F1 F 0.49895(18) 0.44146(12) -0.0361(5) 0.0647(13) Uani 1 1 d . . . . .
O2 O 0.64552(19) 0.43291(14) 0.3419(4) 0.0459(11) Uani 1 1 d . . . . .
N2 N 0.65872(17) 0.29507(14) 0.3648(4) 0.0224(9) Uani 1 1 d . . . . .
F2 F 0.57074(15) 0.49512(13) 0.0408(4) 0.0534(11) Uani 1 1 d . . . . .
C2C C 0.6184(4) 0.4093(2) -0.1103(8) 0.066(2) Uani 1 1 d . . . . .
H2C H 0.596271 0.409590 -0.042733 0.079 Uiso 1 1 calc R U . . .
C2 C 0.5867(2) 0.32830(18) 0.2874(5) 0.0303(13) Uani 1 1 d . . . . .
C3 C 0.5386(2) 0.3386(2) 0.2303(5) 0.0364(14) Uani 1 1 d . . . . .
F3 F 0.4815(2) 0.48796(16) 0.1572(5) 0.0735(14) Uani 1 1 d . . . . .
O3 O 0.77334(17) 0.43261(13) 0.4786(4) 0.0410(11) Uani 1 1 d . . . . .
N3 N 0.70909(19) 0.35864(14) 0.4063(4) 0.0276(10) Uani 1 1 d . . . . .
C3C C 0.5977(4) 0.4134(3) -0.2220(10) 0.079(3) Uani 1 1 d . . . . .
H3C H 0.561182 0.417273 -0.230887 0.095 Uiso 1 1 calc R U . . .
C4 C 0.5303(3) 0.3813(2) 0.2083(6) 0.0457(17) Uani 1 1 d . . . . .
H4 H 0.499254 0.389324 0.168399 0.055 Uiso 1 1 calc R U . . .
N4 N 0.76081(17) 0.29493(13) 0.4418(4) 0.0224(9) Uani 1 1 d . . . . .
O4 O 0.91533(18) 0.30422(15) 0.5838(5) 0.0524(13) Uani 1 1 d . . . . .
C4C C 0.6289(5) 0.4120(3) -0.3218(9) 0.076(3) Uani 1 1 d . . . . .
H4C H 0.613868 0.414062 -0.398713 0.092 Uiso 1 1 calc R U . . .
N5 N 0.8328(2) 0.250000 0.5050(6) 0.0267(13) Uani 1 2 d S T P . .
C5C C 0.6816(4) 0.4076(2) -0.3090(8) 0.067(2) Uani 1 1 d . . . . .
H5C H 0.703565 0.406923 -0.376887 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5646(3) 0.4130(2) 0.2410(6) 0.0440(16) Uani 1 1 d . . . . .
H5 H 0.556869 0.441884 0.221729 0.053 Uiso 1 1 calc R U . . .
C6C C 0.7027(4) 0.4041(2) -0.1967(8) 0.064(2) Uani 1 1 d . . . . .
C6 C 0.6109(2) 0.40348(18) 0.3024(6) 0.0350(14) Uani 1 1 d . . . . .
C7 C 0.6214(2) 0.36001(18) 0.3208(5) 0.0297(12) Uani 1 1 d . . . . .
C8 C 0.6672(2) 0.33849(18) 0.3689(5) 0.0273(12) Uani 1 1 d . . . . .
C9 C 0.7518(2) 0.33836(17) 0.4408(5) 0.0246(11) Uani 1 1 d . . . . .
C10 C 0.7984(2) 0.35957(17) 0.4872(5) 0.0274(12) Uani 1 1 d . . . . .
C11 C 0.8100(3) 0.40315(18) 0.5024(6) 0.0354(13) Uani 1 1 d . . . . .
C12 C 0.8593(3) 0.4122(2) 0.5484(6) 0.0423(16) Uani 1 1 d . . . . .
H12 H 0.868960 0.441242 0.560407 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8948(3) 0.3803(2) 0.5773(6) 0.0470(17) Uani 1 1 d . . . . .
H13 H 0.927668 0.388175 0.608943 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8102(2) 0.28720(16) 0.4869(5) 0.0237(11) Uani 1 1 d . . . . .
C15 C 0.8337(2) 0.32812(18) 0.5137(5) 0.0319(13) Uani 1 1 d . . . . .
C14 C 0.8836(3) 0.3374(2) 0.5612(6) 0.0396(15) Uani 1 1 d . . . . .
Cl1C Cl 0.69581(10) 0.40082(7) 0.0452(2) 0.0752(6) Uani 1 1 d . . . . .
N1B N 0.6860(3) 0.250000 0.5994(5) 0.0265(14) Uani 1 2 d S T P . .
C1B C 0.6763(2) 0.28606(19) 0.6607(5) 0.0323(13) Uani 1 1 d . . . . .
H1B H 0.683605 0.312495 0.622609 0.039 Uiso 1 1 calc R U . . .
C1A C 0.4539(4) 0.3194(4) 0.1796(12) 0.059(4) Uani 0.653(13) 1 d . . P A 1
H1AA H 0.434119 0.295860 0.142257 0.071 Uiso 0.653(13) 1 calc R U P A 1
H1AB H 0.452316 0.344732 0.126880 0.071 Uiso 0.653(13) 1 calc R U P A 1
C2A C 0.4301(7) 0.3306(8) 0.307(2) 0.137(11) Uani 0.653(13) 1 d . . P A 1
H2AA H 0.433181 0.305823 0.360676 0.164 Uiso 0.653(13) 1 calc R U P A 1
H2AB H 0.448572 0.355237 0.342190 0.164 Uiso 0.653(13) 1 calc R U P A 1
C2D C 0.4153(15) 0.2906(13) 0.295(6) 0.17(3) Uani 0.347(13) 1 d . . P A 2
H2DA H 0.405555 0.277555 0.371642 0.201 Uiso 0.347(13) 1 calc R U P A 2
H2DB H 0.399258 0.272485 0.232635 0.201 Uiso 0.347(13) 1 calc R U P A 2
C1D C 0.4733(7) 0.2837(6) 0.2830(18) 0.044(5) Uani 0.347(13) 1 d . . P A 2
H1DA H 0.488496 0.288999 0.362388 0.053 Uiso 0.347(13) 1 calc R U P A 2
H1DB H 0.478424 0.252978 0.265794 0.053 Uiso 0.69(3) 2 calc R U P A 2
C4A C 0.3668(12) 0.3541(9) 0.413(2) 0.34(2) Uani 1 1 d . . . . .
H4AA H 0.383043 0.381778 0.430089 0.515 Uiso 1 1 calc R U . . .
H4AB H 0.378660 0.332861 0.470601 0.515 Uiso 1 1 calc R U . . .
H4AC H 0.328826 0.356962 0.417755 0.515 Uiso 1 1 calc R U . . .
C3A C 0.3818(8) 0.3399(7) 0.2887(13) 0.189(11) Uani 1 1 d . . . . .
H3AA H 0.361589 0.314633 0.262810 0.227 Uiso 1 1 calc R U . A 1
H3AB H 0.377753 0.363209 0.230051 0.227 Uiso 1 1 calc R U . A 1
Cl2C Cl 0.76998(11) 0.40137(10) -0.1806(3) 0.0942(8) Uani 1 1 d . . . . .
N2B N 0.6200(3) 0.250000 0.9375(6) 0.0368(17) Uani 1 2 d S T P . .
C2B C 0.6568(3) 0.28760(19) 0.7727(5) 0.0386(15) Uani 1 1 d . . . . .
H2B H 0.651845 0.314412 0.810739 0.046 Uiso 1 1 calc R U . . .
C5A C 0.6348(3) 0.4771(2) 0.3176(7) 0.0503(18) Uani 1 1 d . . . . .
H5AA H 0.624832 0.480136 0.233187 0.060 Uiso 1 1 calc R U . . .
H5AB H 0.666986 0.493936 0.330403 0.060 Uiso 1 1 calc R U . . .
N4B N 0.7988(4) 0.250000 -0.1362(7) 0.056(2) Uani 1 2 d S T P . .
C4B C 0.6090(3) 0.2891(2) 1.0022(6) 0.0487(17) Uani 1 1 d . . . . .
H4BA H 0.641318 0.300371 1.036060 0.073 Uiso 1 1 calc R U . . .
H4BB H 0.584250 0.282962 1.066273 0.073 Uiso 1 1 calc R U . . .
H4BC H 0.593892 0.310234 0.948101 0.073 Uiso 1 1 calc R U . . .
N3B N 0.7346(3) 0.250000 0.2064(5) 0.0268(14) Uani 1 2 d S T P . .
C3B C 0.6441(3) 0.250000 0.8319(7) 0.0287(17) Uani 1 2 d S T P . .
C6A C 0.5918(3) 0.4953(2) 0.3946(7) 0.0552(19) Uani 1 1 d . . . . .
H6AA H 0.601806 0.492453 0.479125 0.066 Uiso 1 1 calc R U . . .
H6AB H 0.559615 0.478569 0.381957 0.066 Uiso 1 1 calc R U . . .
C5B C 0.7436(3) 0.2141(2) 0.1438(6) 0.0429(16) Uani 1 1 d . . . . .
H5B H 0.736075 0.187644 0.181385 0.051 Uiso 1 1 calc R U . . .
C7A C 0.5810(4) 0.5422(2) 0.3675(8) 0.065(2) Uani 1 1 d . . . . .
H7AA H 0.572297 0.545295 0.282320 0.078 Uiso 1 1 calc R U . . .
H7AB H 0.612757 0.559195 0.383307 0.078 Uiso 1 1 calc R U . . .
C6B C 0.7624(3) 0.2127(3) 0.0320(6) 0.057(2) Uani 1 1 d . . . . .
H6B H 0.766688 0.185763 -0.005819 0.068 Uiso 1 1 calc R U . . .
C8A C 0.5362(4) 0.5597(3) 0.4422(12) 0.105(4) Uani 1 1 d . . . . .
H8AA H 0.503990 0.544689 0.421467 0.158 Uiso 1 1 calc R U . . .
H8AB H 0.532056 0.590341 0.426484 0.158 Uiso 1 1 calc R U . . .
H8AC H 0.543870 0.555331 0.526531 0.158 Uiso 1 1 calc R U . . .
C7B C 0.7756(4) 0.250000 -0.0294(7) 0.043(2) Uani 1 2 d S T P . .
C9A C 0.7901(3) 0.4754(2) 0.4550(7) 0.0528(19) Uani 1 1 d . . . . .
H9AA H 0.811756 0.485466 0.522110 0.063 Uiso 1 1 calc R U . . .
H9AB H 0.759233 0.494198 0.449754 0.063 Uiso 1 1 calc R U . . .
C8B C 0.8099(4) 0.2107(3) -0.1979(7) 0.084(3) Uani 1 1 d . . . . .
H8BA H 0.777315 0.197891 -0.225569 0.126 Uiso 1 1 calc R U . . .
H8BB H 0.827612 0.190867 -0.144034 0.126 Uiso 1 1 calc R U . . .
H8BC H 0.832454 0.216701 -0.266160 0.126 Uiso 1 1 calc R U . . .
C10A C 0.8204(4) 0.4790(2) 0.3442(8) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.853144 0.462615 0.352594 0.075 Uiso 1 1 calc R U . . .
H10B H 0.829704 0.509390 0.331226 0.075 Uiso 1 1 calc R U . . .
C11A C 0.7909(4) 0.4627(3) 0.2371(8) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.783747 0.431846 0.247586 0.092 Uiso 1 1 calc R U . . .
H11B H 0.757086 0.477742 0.231857 0.092 Uiso 1 1 calc R U . . .
C12A C 0.8201(5) 0.4691(4) 0.1242(10) 0.106(4) Uani 1 1 d . . . . .
H12A H 0.803185 0.453007 0.060359 0.159 Uiso 1 1 calc R U . . .
H12B H 0.855977 0.459010 0.133930 0.159 Uiso 1 1 calc R U . . .
H12C H 0.820414 0.499614 0.103921 0.159 Uiso 1 1 calc R U . . .
C13A C 0.9677(3) 0.3121(3) 0.6239(8) 0.062(2) Uani 1 1 d . . . . .
H13A H 0.980446 0.339102 0.588161 0.075 Uiso 1 1 calc R U . . .
H13B H 0.990563 0.288686 0.596166 0.075 Uiso 1 1 calc R U . . .
C14A C 0.9712(3) 0.3153(3) 0.7548(8) 0.064(2) Uani 1 1 d . . . . .
H14A H 0.952047 0.291209 0.791434 0.077 Uiso 1 1 calc R U . . .
H14B H 0.954768 0.342282 0.781526 0.077 Uiso 1 1 calc R U . . .
C15A C 1.0281(3) 0.3143(3) 0.7954(9) 0.075(3) Uani 1 1 d . . . . .
H15A H 1.044155 0.287382 0.767080 0.089 Uiso 1 1 calc R U . . .
H15B H 1.046845 0.338305 0.757367 0.089 Uiso 1 1 calc R U . . .
C16A C 1.0353(4) 0.3173(4) 0.9258(10) 0.097(4) Uani 1 1 d . . . . .
H16A H 1.072565 0.317905 0.944252 0.145 Uiso 1 1 calc R U . . .
H16B H 1.019272 0.292377 0.964064 0.145 Uiso 1 1 calc R U . . .
H16C H 1.018796 0.343451 0.955235 0.145 Uiso 1 1 calc R U . . .


_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
C1C C2C 1.355(12) . ?
C1C C6C 1.395(11) . ?
C1C Cl1C 1.732(9) . ?
C1 N1 1.321(6) . ?
C1 N2 1.392(7) . ?
C1 C2 1.450(8) . ?
Sb1 F3 1.872(5) 5_665 ?
Sb1 F3 1.872(5) . ?
Sb1 F1 1.875(4) . ?
Sb1 F1 1.875(4) 5_665 ?
Sb1 F2 1.880(4) . ?
Sb1 F2 1.880(4) 5_665 ?
Mn1 N4 1.971(4) . ?
Mn1 N4 1.971(4) 7_565 ?
Mn1 N2 1.973(4) 7_565 ?
Mn1 N2 1.973(4) . ?
Mn1 N1B 2.293(6) . ?
Mn1 N3B 2.307(6) . ?
O1 C3 1.353(8) . ?
O1 C1A 1.385(11) . ?
O1 C1D 1.46(2) . ?
O2 C6 1.355(8) . ?
O2 C5A 1.435(7) . ?
N2 C8 1.376(7) . ?
C2C C3C 1.372(13) . ?
C2C H2C 0.9500 . ?
C2 C7 1.386(9) . ?
C2 C3 1.430(8) . ?
C3 C4 1.372(9) . ?
O3 C11 1.344(8) . ?
O3 C9A 1.430(8) . ?
N3 C8 1.316(8) . ?
N3 C9 1.324(7) . ?
C3C C4C 1.382(13) . ?
C3C H3C 0.9500 . ?
C4 C5 1.377(10) . ?
C4 H4 0.9500 . ?
N4 C9 1.378(7) . ?
N4 C16 1.388(7) . ?
O4 C14 1.343(8) . ?
O4 C13A 1.440(8) . ?
C4C C5C 1.370(14) . ?
C4C H4C 0.9500 . ?
N5 C16 1.316(6) . ?
N5 C16 1.316(6) 7_565 ?
C5C C6C 1.381(13) . ?
C5C H5C 0.9500 . ?
C5 C6 1.407(9) . ?
C5 H5 0.9500 . ?
C6C Cl2C 1.739(10) . ?
C6 C7 1.401(8) . ?
C7 C8 1.460(8) . ?
C9 C10 1.466(8) . ?
C10 C15 1.370(8) . ?
C10 C11 1.405(8) . ?
C11 C12 1.398(9) . ?
C12 C13 1.390(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C16 C15 1.447(7) . ?
C15 C14 1.419(9) . ?
N1B C1B 1.345(7) 7_565 ?
N1B C1B 1.345(7) . ?
C1B C2B 1.359(8) . ?
C1B H1B 0.9500 . ?
C1A C2A 1.59(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.29(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2D C1D 1.51(4) . ?
C2D C3A 1.77(4) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C4A C3A 1.52(3) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
N2B C3B 1.341(11) . ?
N2B C4B 1.451(7) . ?
N2B C4B 1.451(7) 7_565 ?
C2B C3B 1.390(7) . ?
C2B H2B 0.9500 . ?
C5A C6A 1.515(11) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
N4B C7B 1.342(12) . ?
N4B C8B 1.440(9) 7_565 ?
N4B C8B 1.440(9) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
N3B C5B 1.345(7) 7_565 ?
N3B C5B 1.345(7) . ?
C6A C7A 1.523(10) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C5B C6B 1.350(9) . ?
C5B H5B 0.9500 . ?
C7A C8A 1.526(13) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C6B C7B 1.399(9) . ?
C6B H6B 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A C10A 1.475(12) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C10A C11A 1.513(12) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.491(14) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.481(12) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.531(11) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.484(14) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 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
C2C C1C C6C 119.8(9) . . ?
C2C C1C Cl1C 118.7(6) . . ?
C6C C1C Cl1C 121.4(7) . . ?
N1 C1 N2 128.1(5) . . ?
N1 C1 C2 124.2(5) . . ?
N2 C1 C2 107.6(5) . . ?
F3 Sb1 F3 180.0(3) 5_665 . ?
F3 Sb1 F1 89.7(2) 5_665 . ?
F3 Sb1 F1 90.3(2) . . ?
F3 Sb1 F1 90.3(2) 5_665 5_665 ?
F3 Sb1 F1 89.7(2) . 5_665 ?
F1 Sb1 F1 180.0 . 5_665 ?
F3 Sb1 F2 90.1(2) 5_665 . ?
F3 Sb1 F2 89.9(2) . . ?
F1 Sb1 F2 89.29(19) . . ?
F1 Sb1 F2 90.71(19) 5_665 . ?
F3 Sb1 F2 89.9(2) 5_665 5_665 ?
F3 Sb1 F2 90.1(2) . 5_665 ?
F1 Sb1 F2 90.71(19) . 5_665 ?
F1 Sb1 F2 89.29(19) 5_665 5_665 ?
F2 Sb1 F2 180.0 . 5_665 ?
N4 Mn1 N4 91.0(3) . 7_565 ?
N4 Mn1 N2 179.9(2) . 7_565 ?
N4 Mn1 N2 88.91(18) 7_565 7_565 ?
N4 Mn1 N2 88.91(18) . . ?
N4 Mn1 N2 179.9(2) 7_565 . ?
N2 Mn1 N2 91.2(3) 7_565 . ?
N4 Mn1 N1B 87.97(18) . . ?
N4 Mn1 N1B 87.97(17) 7_565 . ?
N2 Mn1 N1B 91.96(17) 7_565 . ?
N2 Mn1 N1B 91.96(17) . . ?
N4 Mn1 N3B 91.57(17) . . ?
N4 Mn1 N3B 91.57(17) 7_565 . ?
N2 Mn1 N3B 88.49(17) 7_565 . ?
N2 Mn1 N3B 88.50(17) . . ?
N1B Mn1 N3B 179.3(2) . . ?
C3 O1 C1A 116.4(7) . . ?
C3 O1 C1D 123.0(9) . . ?
C1 N1 C1 123.9(7) 7_565 . ?
C6 O2 C5A 117.8(5) . . ?
C8 N2 C1 109.2(4) . . ?
C8 N2 Mn1 126.3(4) . . ?
C1 N2 Mn1 124.1(4) . . ?
C1C C2C C3C 119.7(9) . . ?
C1C C2C H2C 120.2 . . ?
C3C C2C H2C 120.2 . . ?
C7 C2 C3 121.1(5) . . ?
C7 C2 C1 108.0(5) . . ?
C3 C2 C1 130.8(6) . . ?
O1 C3 C4 123.8(6) . . ?
O1 C3 C2 120.4(6) . . ?
C4 C3 C2 115.7(6) . . ?
C11 O3 C9A 117.8(5) . . ?
C8 N3 C9 122.7(5) . . ?
C2C C3C C4C 121.2(10) . . ?
C2C C3C H3C 119.4 . . ?
C4C C3C H3C 119.4 . . ?
C3 C4 C5 123.6(6) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C9 N4 C16 109.2(4) . . ?
C9 N4 Mn1 126.1(4) . . ?
C16 N4 Mn1 124.4(3) . . ?
C14 O4 C13A 119.6(5) . . ?
C5C C4C C3C 119.4(10) . . ?
C5C C4C H4C 120.3 . . ?
C3C C4C H4C 120.3 . . ?
C16 N5 C16 124.2(7) . 7_565 ?
C4C C5C C6C 119.5(8) . . ?
C4C C5C H5C 120.2 . . ?
C6C C5C H5C 120.2 . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5C C6C C1C 120.3(9) . . ?
C5C C6C Cl2C 119.3(7) . . ?
C1C C6C Cl2C 120.4(8) . . ?
O2 C6 C7 118.9(5) . . ?
O2 C6 C5 124.9(5) . . ?
C7 C6 C5 116.2(6) . . ?
C2 C7 C6 122.0(6) . . ?
C2 C7 C8 106.8(5) . . ?
C6 C7 C8 131.1(6) . . ?
N3 C8 N2 127.8(5) . . ?
N3 C8 C7 123.8(5) . . ?
N2 C8 C7 108.4(5) . . ?
N3 C9 N4 127.9(5) . . ?
N3 C9 C10 124.3(5) . . ?
N4 C9 C10 107.8(5) . . ?
C15 C10 C11 122.0(5) . . ?
C15 C10 C9 107.1(5) . . ?
C11 C10 C9 130.9(5) . . ?
O3 C11 C12 124.7(5) . . ?
O3 C11 C10 119.4(6) . . ?
C12 C11 C10 115.7(6) . . ?
C13 C12 C11 122.3(6) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 122.1(6) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N5 C16 N4 127.9(5) . . ?
N5 C16 C15 124.4(5) . . ?
N4 C16 C15 107.7(4) . . ?
C10 C15 C14 122.2(5) . . ?
C10 C15 C16 108.3(5) . . ?
C14 C15 C16 129.5(5) . . ?
O4 C14 C13 126.8(6) . . ?
O4 C14 C15 117.5(5) . . ?
C13 C14 C15 115.7(6) . . ?
C1B N1B C1B 113.9(7) 7_565 . ?
C1B N1B Mn1 122.9(3) 7_565 . ?
C1B N1B Mn1 122.9(3) . . ?
N1B C1B C2B 125.1(6) . . ?
N1B C1B H1B 117.5 . . ?
C2B C1B H1B 117.5 . . ?
O1 C1A C2A 107.0(12) . . ?
O1 C1A H1AA 110.3 . . ?
C2A C1A H1AA 110.3 . . ?
O1 C1A H1AB 110.3 . . ?
C2A C1A H1AB 110.3 . . ?
H1AA C1A H1AB 108.6 . . ?
C3A C2A C1A 106(2) . . ?
C3A C2A H2AA 110.5 . . ?
C1A C2A H2AA 110.5 . . ?
C3A C2A H2AB 110.5 . . ?
C1A C2A H2AB 110.5 . . ?
H2AA C2A H2AB 108.7 . . ?
C1D C2D C3A 127(3) . . ?
C1D C2D H2DA 105.6 . . ?
C3A C2D H2DA 105.6 . . ?
C1D C2D H2DB 105.6 . . ?
C3A C2D H2DB 105.6 . . ?
H2DA C2D H2DB 106.1 . . ?
O1 C1D C2D 123(2) . . ?
O1 C1D H1DA 106.7 . . ?
C2D C1D H1DA 106.7 . . ?
O1 C1D H1DB 106.7 . . ?
C2D C1D H1DB 106.7 . . ?
H1DA C1D H1DB 106.6 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C3A C4A 99.7(17) . . ?
C4A C3A C2D 110(3) . . ?
C2A C3A H3AA 111.8 . . ?
C4A C3A H3AA 111.8 . . ?
C2A C3A H3AB 111.8 . . ?
C4A C3A H3AB 111.8 . . ?
H3AA C3A H3AB 109.6 . . ?
C3B N2B C4B 122.4(4) . . ?
C3B N2B C4B 122.4(4) . 7_565 ?
C4B N2B C4B 114.7(7) . 7_565 ?
C1B C2B C3B 120.1(6) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 120.0 . . ?
O2 C5A C6A 113.1(6) . . ?
O2 C5A H5AA 109.0 . . ?
C6A C5A H5AA 109.0 . . ?
O2 C5A H5AB 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C7B N4B C8B 121.4(5) . 7_565 ?
C7B N4B C8B 121.4(5) . . ?
C8B N4B C8B 117.1(9) 7_565 . ?
N2B C4B H4BA 109.5 . . ?
N2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
N2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C5B N3B C5B 113.1(7) 7_565 . ?
C5B N3B Mn1 123.4(4) 7_565 . ?
C5B N3B Mn1 123.4(4) . . ?
N2B C3B C2B 122.2(4) . 7_565 ?
N2B C3B C2B 122.2(4) . . ?
C2B C3B C2B 115.5(7) 7_565 . ?
C5A C6A C7A 112.4(7) . . ?
C5A C6A H6AA 109.1 . . ?
C7A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
H6AA C6A H6AB 107.9 . . ?
N3B C5B C6B 125.3(7) . . ?
N3B C5B H5B 117.3 . . ?
C6B C5B H5B 117.3 . . ?
C6A C7A C8A 111.9(8) . . ?
C6A C7A H7AA 109.2 . . ?
C8A C7A H7AA 109.2 . . ?
C6A C7A H7AB 109.2 . . ?
C8A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
C5B C6B C7B 121.4(7) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B H6B 119.3 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N4B C7B C6B 123.5(4) . 7_565 ?
N4B C7B C6B 123.5(4) . . ?
C6B C7B C6B 113.1(9) 7_565 . ?
O3 C9A C10A 112.9(6) . . ?
O3 C9A H9AA 109.0 . . ?
C10A C9A H9AA 109.0 . . ?
O3 C9A H9AB 109.0 . . ?
C10A C9A H9AB 109.0 . . ?
H9AA C9A H9AB 107.8 . . ?
N4B C8B H8BA 109.5 . . ?
N4B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
N4B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C9A C10A C11A 112.6(7) . . ?
C9A C10A H10A 109.1 . . ?
C11A C10A H10A 109.1 . . ?
C9A C10A H10B 109.1 . . ?
C11A C10A H10B 109.1 . . ?
H10A C10A H10B 107.8 . . ?
C12A C11A C10A 112.6(8) . . ?
C12A C11A H11A 109.1 . . ?
C10A C11A H11A 109.1 . . ?
C12A C11A H11B 109.1 . . ?
C10A C11A H11B 109.1 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O4 C13A C14A 112.4(7) . . ?
O4 C13A H13A 109.1 . . ?
C14A C13A H13A 109.1 . . ?
O4 C13A H13B 109.1 . . ?
C14A C13A H13B 109.1 . . ?
H13A C13A H13B 107.9 . . ?
C13A C14A C15A 110.7(8) . . ?
C13A C14A H14A 109.5 . . ?
C15A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C15A C14A H14B 109.5 . . ?
H14A C14A H14B 108.1 . . ?
C16A C15A C14A 114.4(9) . . ?
C16A C15A H15A 108.7 . . ?
C14A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C14A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?

_refine_diff_density_max         1.268
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095



# start Validation Reply Form
_vrf_PLAT410_DM_nBuOPcMnDMAP2_0ma_a 
;
PROBLEM: Short Intra H...H Contact H3AA ..H2DB . 1.67 Ang.
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT220_DM_nBuOPcMnDMAP2_0ma_a 
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: Disordered butyl chain.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, heptane'
####################################################################### 
# 
# 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_cu_SiprPcMnI_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1895305'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-03 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 Cl0.50 Mn0.50 N4 S4'
_chemical_formula_weight         598.01

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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.1142(5)
_cell_length_b                   15.6404(6)
_cell_length_c                   16.6869(6)
_cell_angle_alpha                74.248(3)
_cell_angle_beta                 81.437(3)
_cell_angle_gamma                71.617(3)
_cell_volume                     2880.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      62.44

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    5.350
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28459
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.758
_diffrn_reflns_theta_max         62.439
_diffrn_reflns_theta_full        62.439
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             8944
_reflns_number_gt                6536
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0272P)²+4.6505P] 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         8944
_refine_ls_number_parameters     683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Mn1 Mn 0.33851(5) 0.58527(4) 0.28774(4) 0.02576(16) Uani 1 1 d . . . . .
Cl1 Cl 0.24288(9) 0.49321(7) 0.24526(5) 0.0337(2) Uani 1 1 d . . . . .
S1 S 0.26600(9) 0.40162(7) 0.66865(6) 0.0348(2) Uani 1 1 d . . . . .
S2 S -0.13606(9) 0.72300(7) 0.46811(6) 0.0348(2) Uani 1 1 d . . . . .
S3 S -0.14147(9) 0.90723(7) 0.30773(6) 0.0375(3) Uani 1 1 d . . . . .
S4 S 0.26199(11) 0.95274(7) 0.02109(7) 0.0504(3) Uani 1 1 d . . . . .
S5 S 0.42567(10) 0.79579(7) -0.08103(6) 0.0396(3) Uani 1 1 d . . . . .
S6 S 0.74341(10) 0.38726(7) 0.07472(6) 0.0375(3) Uani 1 1 d . . . . .
S7 S 0.84261(9) 0.35089(7) 0.26247(6) 0.0370(3) Uani 1 1 d . . . . .
S8 S 0.54829(9) 0.29601(6) 0.61462(6) 0.0307(2) Uani 1 1 d . . . . .
N1 N 0.2496(3) 0.5844(2) 0.39494(17) 0.0237(7) Uani 1 1 d . . . . .
N2 N 0.0787(3) 0.7143(2) 0.35039(18) 0.0265(7) Uani 1 1 d . . . . .
N3 N 0.2329(3) 0.7079(2) 0.23976(18) 0.0272(7) Uani 1 1 d . . . . .
N4 N 0.3332(3) 0.7476(2) 0.10397(19) 0.0302(8) Uani 1 1 d . . . . .
N5 N 0.4430(3) 0.6014(2) 0.18662(18) 0.0259(7) Uani 1 1 d . . . . .
N6 N 0.6004(3) 0.4609(2) 0.22444(18) 0.0272(7) Uani 1 1 d . . . . .
N7 N 0.4644(3) 0.4826(2) 0.34447(18) 0.0259(7) Uani 1 1 d . . . . .
N8 N 0.3784(3) 0.4541(2) 0.48597(18) 0.0265(7) Uani 1 1 d . . . . .
C1 C 0.2762(3) 0.5188(2) 0.4690(2) 0.0262(8) Uani 1 1 d . . . . .
C2 C 0.1738(3) 0.5275(2) 0.5272(2) 0.0272(8) Uani 1 1 d . . . . .
C3 C 0.1518(3) 0.4784(3) 0.6086(2) 0.0279(8) Uani 1 1 d . . . . .
C4 C 0.0345(4) 0.4987(3) 0.6389(2) 0.0333(9) Uani 1 1 d . . . . .
H4 H 0.013841 0.462118 0.691083 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0516(4) 0.5691(3) 0.5964(2) 0.0338(9) Uani 1 1 d . . . . .
H5 H -0.129457 0.579534 0.620457 0.041 Uiso 1 1 calc R U . . .
C6 C -0.0301(3) 0.6259(3) 0.5196(2) 0.0290(9) Uani 1 1 d . . . . .
C7 C 0.0836(3) 0.6015(3) 0.4841(2) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.1353(3) 0.6376(3) 0.4040(2) 0.0260(8) Uani 1 1 d . . . . .
C9 C 0.1260(3) 0.7492(3) 0.2769(2) 0.0288(9) Uani 1 1 d . . . . .
C10 C 0.0748(3) 0.8413(3) 0.2228(2) 0.0285(9) Uani 1 1 d . . . . .
C11 C -0.0294(4) 0.9111(3) 0.2268(2) 0.0333(9) Uani 1 1 d . . . . .
C12 C -0.0461(4) 0.9912(3) 0.1617(3) 0.0423(11) Uani 1 1 d . . . . .
H12 H -0.118602 1.038161 0.160615 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0399(4) 1.0043(3) 0.0986(3) 0.0469(12) Uani 1 1 d . . . . .
H13 H 0.025915 1.060971 0.057079 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1461(4) 0.9363(3) 0.0947(3) 0.0392(11) Uani 1 1 d . . . . .
C15 C 0.1586(4) 0.8525(3) 0.1547(2) 0.0310(9) Uani 1 1 d . . . . .
C16 C 0.2509(3) 0.7663(3) 0.1644(2) 0.0292(9) Uani 1 1 d . . . . .
C17 C 0.4169(3) 0.6683(3) 0.1130(2) 0.0277(9) Uani 1 1 d . . . . .
C18 C 0.4972(3) 0.6381(3) 0.0453(2) 0.0281(9) Uani 1 1 d . . . . .
C19 C 0.5065(4) 0.6808(3) -0.0408(2) 0.0355(10) Uani 1 1 d . . . . .
C20 C 0.5871(4) 0.6263(3) -0.0888(3) 0.0430(11) Uani 1 1 d . . . . .
H20 H 0.594760 0.650433 -0.147397 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6570(4) 0.5379(3) -0.0543(3) 0.0416(11) Uani 1 1 d . . . . .
H21 H 0.709145 0.503638 -0.090671 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6540(4) 0.4972(3) 0.0311(2) 0.0332(9) Uani 1 1 d . . . . .
C23 C 0.5691(3) 0.5499(3) 0.0801(2) 0.0285(9) Uani 1 1 d . . . . .
C24 C 0.5380(3) 0.5307(2) 0.1694(2) 0.0268(8) Uani 1 1 d . . . . .
C25 C 0.5703(3) 0.4454(3) 0.3060(2) 0.0280(9) Uani 1 1 d . . . . .
C26 C 0.6467(3) 0.3782(2) 0.3676(2) 0.0269(8) Uani 1 1 d . . . . .
C27 C 0.7644(3) 0.3296(2) 0.3596(2) 0.0260(8) Uani 1 1 d . . . . .
C28 C 0.8127(4) 0.2694(3) 0.4330(2) 0.0313(9) Uani 1 1 d . . . . .
H28 H 0.892770 0.234935 0.431202 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7463(3) 0.2592(3) 0.5081(2) 0.0295(9) Uani 1 1 d . . . . .
H29 H 0.782362 0.216247 0.555701 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6299(3) 0.3084(2) 0.5174(2) 0.0261(8) Uani 1 1 d . . . . .
C31 C 0.5803(3) 0.3713(3) 0.4449(2) 0.0254(8) Uani 1 1 d . . . . .
C32 C 0.4660(3) 0.4399(2) 0.4285(2) 0.0245(8) Uani 1 1 d . . . . .
C33 C 0.1893(4) 0.3678(3) 0.7700(2) 0.0378(10) Uani 1 1 d . . . . .
H33 H 0.119822 0.421312 0.776832 0.045 Uiso 1 1 calc R U . . .
C34 C 0.1460(4) 0.2858(3) 0.7728(3) 0.0456(11) Uani 1 1 d . . . . .
H34A H 0.094297 0.302178 0.727682 0.068 Uiso 1 1 calc R U . . .
H34B H 0.103223 0.269799 0.826669 0.068 Uiso 1 1 calc R U . . .
H34C H 0.212726 0.232518 0.765885 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2694(5) 0.3500(4) 0.8380(3) 0.0483(12) Uani 1 1 d . . . . .
H35A H 0.343476 0.304457 0.827462 0.072 Uiso 1 1 calc R U . . .
H35B H 0.232722 0.325830 0.892219 0.072 Uiso 1 1 calc R U . . .
H35C H 0.283967 0.408093 0.838182 0.072 Uiso 1 1 calc R U . . .
C36 C -0.2687(4) 0.7250(3) 0.5369(3) 0.0377(10) Uani 1 1 d . . . . .
H36 H -0.277912 0.661121 0.555180 0.045 Uiso 1 1 calc R U . . .
C37 C -0.3673(4) 0.7882(3) 0.4833(3) 0.0481(12) Uani 1 1 d . . . . .
H37A H -0.359301 0.851176 0.466077 0.072 Uiso 1 1 calc R U . . .
H37B H -0.442133 0.789143 0.515464 0.072 Uiso 1 1 calc R U . . .
H37C H -0.364287 0.765120 0.433760 0.072 Uiso 1 1 calc R U . . .
C38 C -0.2689(4) 0.7603(3) 0.6141(3) 0.0455(11) Uani 1 1 d . . . . .
H38A H -0.260663 0.823251 0.596491 0.068 Uiso 1 1 calc R U . . .
H38B H -0.203661 0.719140 0.647203 0.068 Uiso 1 1 calc R U . . .
H38C H -0.342467 0.761229 0.647950 0.068 Uiso 1 1 calc R U . . .
C39 C -0.1184(4) 0.9884(3) 0.3604(3) 0.0435(11) Uani 1 1 d . . . . .
H39 H -0.120217 1.048105 0.318308 0.052 Uiso 1 1 calc R U . . .
C40 C -0.0013(5) 0.9506(4) 0.3980(3) 0.0567(13) Uani 1 1 d . . . . .
H40A H 0.060955 0.940537 0.353795 0.085 Uiso 1 1 calc R U . . .
H40B H 0.002183 0.891591 0.438871 0.085 Uiso 1 1 calc R U . . .
H40C H 0.008821 0.995124 0.425771 0.085 Uiso 1 1 calc R U . . .
C41 C -0.2205(5) 1.0068(4) 0.4253(3) 0.0635(15) Uani 1 1 d . . . . .
H41A H -0.216023 1.055486 0.450228 0.095 Uiso 1 1 calc R U . . .
H41B H -0.216871 0.949763 0.468978 0.095 Uiso 1 1 calc R U . . .
H41C H -0.294026 1.026886 0.398398 0.095 Uiso 1 1 calc R U . . .
C42 C 0.2413(5) 1.0767(3) -0.0045(4) 0.0700(18) Uani 1 1 d . . . . .
H42 H 0.164264 1.109922 -0.028938 0.084 Uiso 1 1 calc R U . . .
C43 C 0.3396(6) 1.0912(4) -0.0715(5) 0.102(3) Uani 1 1 d . . . . .
H43A H 0.327859 1.074598 -0.121498 0.153 Uiso 1 1 calc R U . . .
H43B H 0.414795 1.051720 -0.050103 0.153 Uiso 1 1 calc R U . . .
H43C H 0.338893 1.156360 -0.085554 0.153 Uiso 1 1 calc R U . . .
C44 C 0.2480(7) 1.1132(5) 0.0702(5) 0.094(2) Uani 1 1 d . . . . .
H44A H 0.325625 1.084147 0.091488 0.141 Uiso 1 1 calc R U . . .
H44B H 0.188972 1.098151 0.114111 0.141 Uiso 1 1 calc R U . . .
H44C H 0.233585 1.180626 0.052810 0.141 Uiso 1 1 calc R U . . .
C45 C 0.4714(4) 0.8170(3) -0.1930(2) 0.0421(11) Uani 1 1 d . . . . .
H45 H 0.557219 0.787332 -0.200133 0.050 Uiso 1 1 calc R U . . .
C46 C 0.4460(5) 0.9216(3) -0.2248(3) 0.0535(13) Uani 1 1 d . . . . .
H46A H 0.470028 0.936635 -0.284405 0.080 Uiso 1 1 calc R U . . .
H46B H 0.489484 0.944317 -0.194131 0.080 Uiso 1 1 calc R U . . .
H46C H 0.362331 0.951307 -0.216196 0.080 Uiso 1 1 calc R U . . .
C47 C 0.4082(5) 0.7773(4) -0.2396(3) 0.0539(13) Uani 1 1 d . . . . .
H47A H 0.324242 0.807989 -0.234859 0.081 Uiso 1 1 calc R U . . .
H47B H 0.423180 0.710515 -0.215318 0.081 Uiso 1 1 calc R U . . .
H47C H 0.436582 0.787808 -0.298528 0.081 Uiso 1 1 calc R U . . .
C48 C 0.8393(4) 0.3536(3) -0.0140(3) 0.0374(10) Uani 1 1 d . . . . .
H48 H 0.791264 0.366239 -0.061969 0.045 Uiso 1 1 calc R U . . .
C49 C 0.9308(4) 0.4052(3) -0.0410(3) 0.0520(13) Uani 1 1 d . . . . .
H49A H 0.975953 0.388591 -0.091152 0.078 Uiso 1 1 calc R U . . .
H49B H 0.983047 0.388238 0.003943 0.078 Uiso 1 1 calc R U . . .
H49C H 0.892437 0.472229 -0.053167 0.078 Uiso 1 1 calc R U . . .
C50 C 0.8951(4) 0.2495(3) 0.0147(3) 0.0477(12) Uani 1 1 d . . . . .
H50A H 0.947647 0.227027 -0.030585 0.072 Uiso 1 1 calc R U . . .
H50B H 0.834072 0.217947 0.029794 0.072 Uiso 1 1 calc R U . . .
H50C H 0.939365 0.236547 0.063375 0.072 Uiso 1 1 calc R U . . .
C51 C 0.9938(4) 0.2877(3) 0.2820(3) 0.0359(10) Uani 1 1 d . . . . .
H51 H 1.012577 0.295942 0.335266 0.043 Uiso 1 1 calc R U . . .
C52 C 1.0650(4) 0.3334(4) 0.2085(3) 0.0488(12) Uani 1 1 d . . . . .
H52A H 1.038789 0.332884 0.155850 0.073 Uiso 1 1 calc R U . . .
H52B H 1.147803 0.298893 0.212039 0.073 Uiso 1 1 calc R U . . .
H52C H 1.053783 0.397622 0.210612 0.073 Uiso 1 1 calc R U . . .
C53 C 1.0210(4) 0.1847(3) 0.2863(3) 0.0524(13) Uani 1 1 d . . . . .
H53A H 1.005457 0.176709 0.233227 0.079 Uiso 1 1 calc R U . . .
H53B H 0.971784 0.157372 0.331593 0.079 Uiso 1 1 calc R U . . .
H53C H 1.103256 0.153731 0.296909 0.079 Uiso 1 1 calc R U . . .
C54 C 0.6238(4) 0.1793(3) 0.6740(2) 0.0342(9) Uani 1 1 d . . . . .
H54 H 0.704324 0.177198 0.683472 0.041 Uiso 1 1 calc R U . . .
C55 C 0.6303(4) 0.1025(3) 0.6318(3) 0.0431(11) Uani 1 1 d . . . . .
H55A H 0.668393 0.115218 0.575539 0.065 Uiso 1 1 calc R U . . .
H55B H 0.551308 0.100327 0.628038 0.065 Uiso 1 1 calc R U . . .
H55C H 0.675334 0.042795 0.664579 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5518(4) 0.1677(3) 0.7573(3) 0.0427(11) Uani 1 1 d . . . . .
H56A H 0.474538 0.165847 0.748423 0.064 Uiso 1 1 calc R U . . .
H56B H 0.543480 0.220027 0.781605 0.064 Uiso 1 1 calc R U . . .
H56C H 0.591259 0.109658 0.795504 0.064 Uiso 1 1 calc R U . . .


_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 N1 1.945(3) . ?
Mn1 N5 1.961(3) . ?
Mn1 N7 1.965(3) . ?
Mn1 N3 1.969(3) . ?
Mn1 Cl1 2.4018(12) . ?
S1 C3 1.753(4) . ?
S1 C33 1.834(4) . ?
S2 C6 1.756(4) . ?
S2 C36 1.828(4) . ?
S3 C11 1.770(4) . ?
S3 C39 1.835(5) . ?
S4 C14 1.757(4) . ?
S4 C42 1.812(5) . ?
S5 C19 1.754(4) . ?
S5 C45 1.838(4) . ?
S6 C22 1.744(4) . ?
S6 C48 1.828(4) . ?
S7 C27 1.756(4) . ?
S7 C51 1.816(4) . ?
S8 C30 1.766(4) . ?
S8 C54 1.840(4) . ?
N1 C1 1.380(5) . ?
N1 C8 1.382(5) . ?
N2 C9 1.325(5) . ?
N2 C8 1.338(5) . ?
N3 C16 1.373(5) . ?
N3 C9 1.389(5) . ?
N4 C17 1.319(5) . ?
N4 C16 1.331(5) . ?
N5 C24 1.380(5) . ?
N5 C17 1.383(5) . ?
N6 C24 1.322(5) . ?
N6 C25 1.331(5) . ?
N7 C25 1.373(5) . ?
N7 C32 1.381(5) . ?
N8 C32 1.326(5) . ?
N8 C1 1.340(5) . ?
C1 C2 1.452(5) . ?
C2 C3 1.400(5) . ?
C2 C7 1.426(5) . ?
C3 C4 1.402(6) . ?
C4 C5 1.370(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(5) . ?
C7 C8 1.437(5) . ?
C9 C10 1.473(5) . ?
C10 C11 1.392(6) . ?
C10 C15 1.419(5) . ?
C11 C12 1.399(6) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(5) . ?
C15 C16 1.443(5) . ?
C17 C18 1.454(5) . ?
C18 C23 1.399(5) . ?
C18 C19 1.414(5) . ?
C19 C20 1.391(6) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(6) . ?
C23 C24 1.453(5) . ?
C25 C26 1.449(5) . ?
C26 C27 1.395(5) . ?
C26 C31 1.412(5) . ?
C27 C28 1.404(5) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.412(5) . ?
C31 C32 1.469(5) . ?
C33 C35 1.514(6) . ?
C33 C34 1.518(6) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.516(6) . ?
C36 C38 1.532(6) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.514(7) . ?
C39 C41 1.527(7) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.526(10) . ?
C42 C43 1.534(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.521(7) . ?
C45 C46 1.521(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.517(7) . ?
C48 C50 1.522(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.523(6) . ?
C51 C52 1.535(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.526(6) . ?
C54 C55 1.526(6) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N1 Mn1 N5 168.62(13) . . ?
N1 Mn1 N7 88.75(12) . . ?
N5 Mn1 N7 89.96(12) . . ?
N1 Mn1 N3 90.08(12) . . ?
N5 Mn1 N3 88.25(12) . . ?
N7 Mn1 N3 165.00(14) . . ?
N1 Mn1 Cl1 94.88(10) . . ?
N5 Mn1 Cl1 96.49(10) . . ?
N7 Mn1 Cl1 97.53(10) . . ?
N3 Mn1 Cl1 97.48(10) . . ?
C3 S1 C33 102.22(19) . . ?
C6 S2 C36 104.29(19) . . ?
C11 S3 C39 99.1(2) . . ?
C14 S4 C42 104.4(2) . . ?
C19 S5 C45 103.7(2) . . ?
C22 S6 C48 103.61(19) . . ?
C27 S7 C51 105.34(18) . . ?
C30 S8 C54 104.04(18) . . ?
C1 N1 C8 108.1(3) . . ?
C1 N1 Mn1 126.8(2) . . ?
C8 N1 Mn1 123.5(2) . . ?
C9 N2 C8 123.4(3) . . ?
C16 N3 C9 108.5(3) . . ?
C16 N3 Mn1 126.4(3) . . ?
C9 N3 Mn1 125.2(2) . . ?
C17 N4 C16 122.2(3) . . ?
C24 N5 C17 107.9(3) . . ?
C24 N5 Mn1 122.6(2) . . ?
C17 N5 Mn1 126.5(3) . . ?
C24 N6 C25 122.5(3) . . ?
C25 N7 C32 108.4(3) . . ?
C25 N7 Mn1 124.3(2) . . ?
C32 N7 Mn1 127.2(2) . . ?
C32 N8 C1 122.5(3) . . ?
N8 C1 N1 126.8(3) . . ?
N8 C1 C2 123.7(3) . . ?
N1 C1 C2 109.5(3) . . ?
C3 C2 C7 120.8(3) . . ?
C3 C2 C1 133.2(4) . . ?
C7 C2 C1 105.9(3) . . ?
C2 C3 C4 115.4(3) . . ?
C2 C3 S1 121.2(3) . . ?
C4 C3 S1 123.3(3) . . ?
C5 C4 C3 122.7(4) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 115.7(4) . . ?
C5 C6 S2 123.8(3) . . ?
C7 C6 S2 120.5(3) . . ?
C6 C7 C2 121.8(3) . . ?
C6 C7 C8 131.6(3) . . ?
C2 C7 C8 106.6(3) . . ?
N2 C8 N1 127.5(3) . . ?
N2 C8 C7 122.7(3) . . ?
N1 C8 C7 109.7(3) . . ?
N2 C9 N3 126.3(3) . . ?
N2 C9 C10 124.8(3) . . ?
N3 C9 C10 108.9(3) . . ?
C11 C10 C15 120.3(3) . . ?
C11 C10 C9 134.2(4) . . ?
C15 C10 C9 105.5(3) . . ?
C10 C11 C12 117.0(4) . . ?
C10 C11 S3 125.4(3) . . ?
C12 C11 S3 117.6(3) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 116.3(4) . . ?
C13 C14 S4 123.5(3) . . ?
C15 C14 S4 120.2(3) . . ?
C14 C15 C10 121.9(4) . . ?
C14 C15 C16 130.9(4) . . ?
C10 C15 C16 107.1(3) . . ?
N4 C16 N3 127.6(4) . . ?
N4 C16 C15 122.5(3) . . ?
N3 C16 C15 109.6(3) . . ?
N4 C17 N5 126.3(3) . . ?
N4 C17 C18 124.3(3) . . ?
N5 C17 C18 109.4(3) . . ?
C23 C18 C19 122.2(4) . . ?
C23 C18 C17 106.4(3) . . ?
C19 C18 C17 131.3(4) . . ?
C20 C19 C18 115.1(4) . . ?
C20 C19 S5 123.6(3) . . ?
C18 C19 S5 121.3(3) . . ?
C21 C20 C19 122.6(4) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C22 123.0(4) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 115.0(4) . . ?
C21 C22 S6 123.1(3) . . ?
C23 C22 S6 121.8(3) . . ?
C18 C23 C22 122.0(3) . . ?
C18 C23 C24 106.8(3) . . ?
C22 C23 C24 131.2(3) . . ?
N6 C24 N5 126.6(3) . . ?
N6 C24 C23 123.8(3) . . ?
N5 C24 C23 109.2(3) . . ?
N6 C25 N7 127.4(3) . . ?
N6 C25 C26 122.7(3) . . ?
N7 C25 C26 109.8(3) . . ?
C27 C26 C31 122.8(3) . . ?
C27 C26 C25 130.5(3) . . ?
C31 C26 C25 106.6(3) . . ?
C26 C27 C28 115.8(3) . . ?
C26 C27 S7 119.2(3) . . ?
C28 C27 S7 124.9(3) . . ?
C29 C28 C27 121.5(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 123.4(3) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 116.1(3) . . ?
C29 C30 S8 122.4(3) . . ?
C31 C30 S8 121.4(3) . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 C32 133.7(3) . . ?
C26 C31 C32 106.0(3) . . ?
N8 C32 N7 126.6(3) . . ?
N8 C32 C31 124.3(3) . . ?
N7 C32 C31 109.0(3) . . ?
C35 C33 C34 113.7(4) . . ?
C35 C33 S1 108.5(3) . . ?
C34 C33 S1 110.5(3) . . ?
C35 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
S1 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 110.9(4) . . ?
C37 C36 S2 105.1(3) . . ?
C38 C36 S2 113.0(3) . . ?
C37 C36 H36 109.2 . . ?
C38 C36 H36 109.2 . . ?
S2 C36 H36 109.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 112.8(4) . . ?
C40 C39 S3 111.1(3) . . ?
C41 C39 S3 107.1(4) . . ?
C40 C39 H39 108.6 . . ?
C41 C39 H39 108.6 . . ?
S3 C39 H39 108.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 111.0(6) . . ?
C44 C42 S4 113.3(4) . . ?
C43 C42 S4 104.1(4) . . ?
C44 C42 H42 109.4 . . ?
C43 C42 H42 109.4 . . ?
S4 C42 H42 109.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 111.9(4) . . ?
C47 C45 S5 111.6(3) . . ?
C46 C45 S5 106.2(3) . . ?
C47 C45 H45 109.0 . . ?
C46 C45 H45 109.0 . . ?
S5 C45 H45 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 111.4(4) . . ?
C49 C48 S6 112.5(3) . . ?
C50 C48 S6 105.5(3) . . ?
C49 C48 H48 109.1 . . ?
C50 C48 H48 109.1 . . ?
S6 C48 H48 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C52 110.6(4) . . ?
C53 C51 S7 112.5(3) . . ?
C52 C51 S7 104.9(3) . . ?
C53 C51 H51 109.6 . . ?
C52 C51 H51 109.6 . . ?
S7 C51 H51 109.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C55 110.5(3) . . ?
C56 C54 S8 104.1(3) . . ?
C55 C54 S8 113.4(3) . . ?
C56 C54 H54 109.6 . . ?
C55 C54 H54 109.6 . . ?
S8 C54 H54 109.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.068


# start Validation Reply Form
_vrf_THETM01_cu_SiprPcMnI_0m_a   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Poorly diffracting crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_DM_nBuOPcMnpyr2_DCBhex_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1895299'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-02-03 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

_chemical_formula_sum            'C74 H90 F6 Mn N10 O8 Sb'
_chemical_formula_moiety         'C74 H90 F6 Mn N10 O8 Sb'
_chemical_formula_weight         1538.26
_chemical_absolute_configuration syn
#=============================================================
# 6. CRYSTAL DATA

_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                   9.5442(2)
_cell_length_b                   22.0391(6)
_cell_length_c                   33.9345(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.618(2)
_cell_angle_gamma                90
_cell_volume                     7103.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      66.50

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.076

_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             3176
_exptl_absorpt_coefficient_mu    5.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            55377
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_theta_min         2.394
_diffrn_reflns_theta_max         66.771
_diffrn_reflns_theta_full        66.771
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

#==========================================================================
# 8. REFINEMENT DATA

_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)'
_reflns_number_total             12599
_reflns_number_gt                8795
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12599
_refine_ls_number_parameters     959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1247
_refine_ls_wR_factor_ref         0.2970
_refine_ls_wR_factor_gt          0.2724
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          2.015
_refine_ls_shift/su_mean         0.012


_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+85.2968P] where P=(Fo²+2Fc²)/3'


#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_hydrogens   mixed

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'
F F 0.0727 0.0534 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



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 0.1783(8) 0.5822(4) 0.7012(3) 0.0316(18) Uani 1 1 d . . . . .
Sb1 Sb 0.01266(10) 0.71530(8) 0.53487(3) 0.1147(6) Uani 1 1 d . . . . .
O1 O 0.1200(7) 0.4701(3) 0.6523(2) 0.0538(18) Uani 1 1 d . . . . .
N1 N 0.1769(6) 0.6223(3) 0.7323(2) 0.0270(14) Uani 1 1 d . . . . .
Mn1 Mn 0.25688(12) 0.70456(5) 0.73403(4) 0.0255(3) Uani 1 1 d . . . . .
C2 C 0.1013(8) 0.5280(4) 0.7097(3) 0.0320(18) Uani 1 1 d . . . . .
O2 O -0.0695(7) 0.5025(3) 0.8007(2) 0.0505(17) Uani 1 1 d . . . . .
N2 N 0.0791(6) 0.6195(3) 0.7958(2) 0.0304(15) Uani 1 1 d . . . . .
O3 O -0.0383(7) 0.6232(3) 0.87411(19) 0.0481(16) Uani 1 1 d . . . . .
C3 C 0.0671(10) 0.4757(4) 0.6872(3) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.2000(6) 0.7153(3) 0.78823(18) 0.0249(14) Uani 1 1 d . . . . .
N5 N 0.3429(6) 0.7858(3) 0.73670(19) 0.0266(14) Uani 1 1 d . . . . .
C5 C -0.0673(11) 0.4431(4) 0.7406(3) 0.051(3) Uani 1 1 d . . . . .
H5 H -0.126902 0.413331 0.750367 0.062 Uiso 1 1 calc R U . . .
O5 O 0.4377(8) 0.9284(3) 0.8218(2) 0.0574(19) Uani 1 1 d . . . . .
N4 N 0.2989(7) 0.8140(3) 0.8034(2) 0.0322(15) Uani 1 1 d . . . . .
C4 C -0.0221(11) 0.4346(5) 0.7034(3) 0.057(3) Uani 1 1 d . . . . .
H4 H -0.052811 0.399686 0.688529 0.068 Uiso 1 1 calc R U . . .
O4 O 0.2389(7) 0.8461(3) 0.88336(18) 0.0454(15) Uani 1 1 d . . . . .
N6 N 0.4332(7) 0.7901(3) 0.6725(2) 0.0316(15) Uani 1 1 d . . . . .
C6 C -0.0298(8) 0.4931(4) 0.7642(3) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.5810(6) 0.9066(3) 0.66723(19) 0.0437(15) Uani 1 1 d . . . . .
N7 N 0.3157(6) 0.6935(3) 0.68052(18) 0.0258(14) Uani 1 1 d . . . . .
C7 C 0.0539(8) 0.5364(4) 0.7473(3) 0.0324(18) Uani 1 1 d . . . . .
O7 O 0.5463(7) 0.7881(3) 0.59520(18) 0.0489(16) Uani 1 1 d . . . . .
N8 N 0.2381(7) 0.5901(3) 0.6679(2) 0.0301(15) Uani 1 1 d . . . . .
F6 F -0.025(3) 0.7774(13) 0.5098(9) 0.136(11) Uiso 0.445(16) 1 d . . P A 1
F5 F 0.058(2) 0.6343(9) 0.5643(6) 0.097(7) Uiso 0.445(16) 1 d . . P A 1
F3 F -0.048(2) 0.6671(10) 0.4903(6) 0.143(8) Uiso 0.555(16) 1 d . . P A 2
F4 F 0.1123(18) 0.7429(9) 0.5803(5) 0.111(6) Uiso 0.555(16) 1 d . . P A 2
F2 F 0.191(2) 0.7077(9) 0.5163(5) 0.098(9) Uiso 0.46(3) 1 d . . P A 1
F1 F -0.146(2) 0.7148(11) 0.5572(6) 0.095(7) Uiso 0.46(3) 1 d . . P A 1
F12 F -0.164(2) 0.6859(12) 0.5459(7) 0.127(8) Uiso 0.54(3) 1 d . . P A 2
F13 F 0.145(4) 0.7723(19) 0.5207(11) 0.253(19) Uiso 0.54(3) 1 d . . P A 2
F9 F -0.055(3) 0.7889(15) 0.5590(10) 0.203(14) Uiso 0.504(18) 1 d . . P A 1
F14 F 0.073(4) 0.688(2) 0.5817(11) 0.222(16) Uiso 0.504(18) 1 d . . P A 1
F7 F 0.096(3) 0.6659(11) 0.5066(7) 0.133(9) Uiso 0.496(18) 1 d . . P A 2
F11 F -0.083(3) 0.7605(11) 0.4925(7) 0.124(8) Uiso 0.496(18) 1 d . . P A 2
C8 C 0.1034(8) 0.5961(3) 0.7610(2) 0.0290(17) Uani 1 1 d . . . . .
O8 O 0.3347(9) 0.5532(3) 0.5911(2) 0.0596(19) Uani 1 1 d . . . . .
N9 N 0.4774(6) 0.6639(3) 0.7590(2) 0.0338(16) Uani 1 1 d . . . . .
C9 C 0.1226(8) 0.6741(4) 0.8078(2) 0.0299(18) Uani 1 1 d . . . . .
C10 C 0.0982(8) 0.6994(4) 0.8456(2) 0.0316(18) Uani 1 1 d . . . . .
N10 N 0.0414(6) 0.7440(3) 0.7078(2) 0.0268(14) Uani 1 1 d . . . . .
C11 C 0.0236(9) 0.6788(4) 0.8768(3) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.0214(11) 0.7173(5) 0.9097(3) 0.052(3) Uani 1 1 d . . . . .
H12 H -0.030389 0.705329 0.930943 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1692(9) 0.7928(4) 0.8824(3) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.0925(11) 0.7722(5) 0.9122(3) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.088344 0.796460 0.935189 0.061 Uiso 1 1 calc R U . . .
C15 C 0.1670(8) 0.7562(4) 0.8486(2) 0.0315(18) Uani 1 1 d . . . . .
C17 C 0.3517(8) 0.8237(4) 0.7692(2) 0.0312(18) Uani 1 1 d . . . . .
C16 C 0.2294(8) 0.7651(4) 0.8118(2) 0.0286(17) Uani 1 1 d . . . . .
C19 C 0.4714(9) 0.9280(4) 0.7840(3) 0.042(2) Uani 1 1 d . . . . .
C18 C 0.4312(8) 0.8767(4) 0.7604(3) 0.0330(18) Uani 1 1 d . . . . .
C1S C 0.4939(10) 0.6384(5) 0.7939(3) 0.056(3) Uani 1 1 d . . . . .
H1S H 0.413027 0.634259 0.807924 0.067 Uiso 1 1 calc R U . . .
C20 C 0.5506(10) 0.9713(4) 0.7665(3) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.580428 1.006391 0.781251 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5877(10) 0.9652(4) 0.7282(3) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.641572 0.996386 0.717535 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5485(9) 0.9148(4) 0.7047(3) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.4686(8) 0.8710(3) 0.7221(3) 0.0297(17) Uani 1 1 d . . . . .
C24 C 0.4136(8) 0.8123(4) 0.7076(3) 0.0320(18) Uani 1 1 d . . . . .
C25 C 0.3894(7) 0.7352(4) 0.6606(2) 0.0300(18) Uani 1 1 d . . . . .
C26 C 0.4245(8) 0.7081(4) 0.6235(2) 0.0344(19) Uani 1 1 d . . . . .
C27 C 0.4968(9) 0.7311(4) 0.5928(3) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.5153(12) 0.6911(5) 0.5619(3) 0.054(3) Uani 1 1 d . . . . .
H28 H 0.565615 0.704461 0.540647 0.064 Uiso 1 1 calc R U . . .
C29 C 0.4624(12) 0.6322(5) 0.5611(3) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.479156 0.606189 0.539770 0.067 Uiso 1 1 calc R U . . .
C30 C 0.3859(11) 0.6108(4) 0.5908(3) 0.045(2) Uani 1 1 d . . . . .
C2S C 0.6193(11) 0.6173(6) 0.8117(4) 0.073(4) Uani 1 1 d . . . . .
H2S H 0.624150 0.599101 0.837162 0.087 Uiso 1 1 calc R U . . .
C31 C 0.3694(9) 0.6493(4) 0.6224(3) 0.0336(19) Uani 1 1 d . . . . .
C32 C 0.3022(8) 0.6407(4) 0.6590(2) 0.0300(18) Uani 1 1 d . . . . .
C33 C 0.0834(12) 0.4193(5) 0.6269(3) 0.058(3) Uani 1 1 d . . . . .
H33A H 0.072430 0.433119 0.598975 0.070 Uiso 1 1 calc R U . . .
H33B H -0.007848 0.402398 0.633163 0.070 Uiso 1 1 calc R U . . .
C34 C 0.1935(12) 0.3709(5) 0.6317(3) 0.060(3) Uani 1 1 d . . . . .
H34A H 0.174397 0.341318 0.609819 0.072 Uiso 1 1 calc R U . . .
H34B H 0.285927 0.389727 0.628596 0.072 Uiso 1 1 calc R U . . .
C35 C 0.2050(11) 0.3369(5) 0.6698(4) 0.058(3) Uani 1 1 d . . . . .
H35A H 0.112089 0.319075 0.673691 0.070 Uiso 1 1 calc R U . . .
H35B H 0.229948 0.365600 0.691778 0.070 Uiso 1 1 calc R U . . .
C36 C 0.3156(13) 0.2858(6) 0.6715(4) 0.077(4) Uani 1 1 d . . . . .
H36A H 0.290790 0.256783 0.650076 0.116 Uiso 1 1 calc R U . . .
H36B H 0.318016 0.264913 0.697065 0.116 Uiso 1 1 calc R U . . .
H36C H 0.408448 0.303207 0.668494 0.116 Uiso 1 1 calc R U . . .
C37 C -0.1795(17) 0.4631(7) 0.8130(4) 0.091(5) Uani 1 1 d . . . . .
C38 C -0.127(3) 0.4184(11) 0.8376(9) 0.095(9) Uani 0.60(2) 1 d . . P B 1
H38A H -0.053637 0.396720 0.824610 0.114 Uiso 0.60(2) 1 calc R U P B 1
H38B H -0.204151 0.388999 0.840652 0.114 Uiso 0.60(2) 1 calc R U P B 1
C39 C -0.066(2) 0.4369(11) 0.8783(6) 0.066(6) Uani 0.60(2) 1 d . . P B 1
H39A H 0.003368 0.469923 0.876203 0.080 Uiso 0.60(2) 1 calc R U P B 1
H39B H -0.141376 0.452224 0.893692 0.080 Uiso 0.60(2) 1 calc R U P B 1
C40 C 0.001(4) 0.387(2) 0.8978(16) 0.18(2) Uani 0.60(2) 1 d . . P B 1
H40A H -0.069454 0.355107 0.901424 0.273 Uiso 0.60(2) 1 calc R U P B 1
H40B H 0.045664 0.399246 0.923673 0.273 Uiso 0.60(2) 1 calc R U P B 1
H40C H 0.072205 0.370333 0.881786 0.273 Uiso 0.60(2) 1 calc R U P B 1
C38' C -0.187(5) 0.4665(13) 0.8532(10) 0.092(16) Uani 0.40(2) 1 d . . P B 2
H38C H -0.268284 0.493423 0.856749 0.110 Uiso 0.40(2) 1 calc R U P B 2
H38D H -0.102218 0.488710 0.864077 0.110 Uiso 0.40(2) 1 calc R U P B 2
C39' C -0.203(5) 0.408(2) 0.8836(15) 0.119(17) Uani 0.40(2) 1 d . . P B 2
H39C H -0.167071 0.419409 0.910842 0.143 Uiso 0.40(2) 1 calc R U P B 2
H39D H -0.303869 0.397093 0.883672 0.143 Uiso 0.40(2) 1 calc R U P B 2
C40' C -0.136(9) 0.361(3) 0.8735(19) 0.20(4) Uani 0.40(2) 1 d . . P B 2
H40D H -0.075506 0.372431 0.852994 0.238 Uiso 0.40(2) 1 calc R U P B 2
H40E H -0.203265 0.329989 0.863094 0.238 Uiso 0.40(2) 1 calc R U P B 2
H40F H -0.078276 0.345092 0.896600 0.238 Uiso 0.40(2) 1 calc R U P B 2
C43 C -0.195(3) 0.5787(11) 0.9683(7) 0.178(12) Uani 1 1 d . . . . .
H43A H -0.251349 0.616518 0.968155 0.213 Uiso 1 1 calc R U . . .
H43B H -0.259223 0.545726 0.958040 0.213 Uiso 1 1 calc R U . . .
C44 C -0.145(4) 0.5650(14) 1.0078(8) 0.257(19) Uani 1 1 d . . . . .
H44A H -0.059323 0.540320 1.008058 0.386 Uiso 1 1 calc R U . . .
H44B H -0.216817 0.542458 1.020419 0.386 Uiso 1 1 calc R U . . .
H44C H -0.123107 0.602796 1.022392 0.386 Uiso 1 1 calc R U . . .
C3S C 0.7365(9) 0.6226(5) 0.7924(3) 0.052(3) Uani 1 1 d . . . . .
H3S H 0.825373 0.609128 0.804260 0.063 Uiso 1 1 calc R U . . .
C47 C 0.5081(16) 0.8121(9) 0.9244(5) 0.105(5) Uani 1 1 d . . . . .
H47A H 0.561628 0.849046 0.918879 0.126 Uiso 1 1 calc R U . . .
H47B H 0.471805 0.794217 0.898675 0.126 Uiso 1 1 calc R U . . .
C48 C 0.6116(17) 0.7656(9) 0.9468(5) 0.114(6) Uani 1 1 d . . . . .
H48A H 0.558425 0.730591 0.955025 0.172 Uiso 1 1 calc R U . . .
H48B H 0.660555 0.785138 0.970159 0.172 Uiso 1 1 calc R U . . .
H48C H 0.680677 0.752094 0.929099 0.172 Uiso 1 1 calc R U . . .
C49 C 0.4856(13) 0.9789(5) 0.8460(3) 0.063(3) Uani 1 1 d . . . . .
H49A H 0.582075 0.990165 0.840387 0.075 Uiso 1 1 calc R U . . .
H49B H 0.488227 0.967624 0.874261 0.075 Uiso 1 1 calc R U . . .
C50 C 0.3874(13) 1.0324(5) 0.8374(4) 0.070(3) Uani 1 1 d . . . . .
H50A H 0.440177 1.070685 0.842769 0.084 Uiso 1 1 calc R U . . .
H50B H 0.350495 1.032086 0.809121 0.084 Uiso 1 1 calc R U . . .
C4S C 0.7236(10) 0.6479(5) 0.7557(3) 0.051(3) Uani 1 1 d . . . . .
H4S H 0.802943 0.651606 0.741034 0.062 Uiso 1 1 calc R U . . .
C51 C 0.2701(15) 1.0297(7) 0.8621(4) 0.089(4) Uani 1 1 d . . . . .
H51A H 0.307288 1.024264 0.890095 0.107 Uiso 1 1 calc R U . . .
H51B H 0.210146 0.994234 0.854132 0.107 Uiso 1 1 calc R U . . .
C52 C 0.1810(16) 1.0874(7) 0.8580(5) 0.098(5) Uani 1 1 d . . . . .
H52A H 0.140616 1.091955 0.830471 0.147 Uiso 1 1 calc R U . . .
H52B H 0.240263 1.122644 0.865601 0.147 Uiso 1 1 calc R U . . .
H52C H 0.104873 1.084717 0.875333 0.147 Uiso 1 1 calc R U . . .
C53 C 0.6790(10) 0.9477(4) 0.6512(3) 0.049(2) Uani 1 1 d . . . . .
H53A H 0.727370 0.926321 0.630706 0.058 Uiso 1 1 calc R U . . .
H53B H 0.751320 0.960240 0.672555 0.058 Uiso 1 1 calc R U . . .
C54 C 0.6051(10) 1.0039(4) 0.6330(3) 0.050(2) Uani 1 1 d . . . . .
H54A H 0.529521 0.991184 0.612591 0.060 Uiso 1 1 calc R U . . .
H54B H 0.560804 1.026326 0.653808 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7063(12) 1.0455(5) 0.6144(3) 0.062(3) Uani 1 1 d . . . . .
H55A H 0.749541 1.023028 0.593375 0.074 Uiso 1 1 calc R U . . .
H55B H 0.782638 1.057461 0.634732 0.074 Uiso 1 1 calc R U . . .
C56 C 0.6358(15) 1.1026(6) 0.5964(4) 0.081(4) Uani 1 1 d . . . . .
H56A H 0.706151 1.127892 0.585132 0.121 Uiso 1 1 calc R U . . .
H56B H 0.593656 1.125339 0.617103 0.121 Uiso 1 1 calc R U . . .
H56C H 0.562215 1.091143 0.575576 0.121 Uiso 1 1 calc R U . . .
C57 C 0.5903(15) 0.8165(6) 0.5610(3) 0.074(4) Uani 1 1 d . . . . .
H57A H 0.653496 0.788162 0.548555 0.088 Uiso 1 1 calc R U . . .
H57B H 0.646417 0.852750 0.569489 0.088 Uiso 1 1 calc R U . . .
C58 C 0.4816(19) 0.8347(9) 0.5316(4) 0.106(5) Uani 1 1 d . . . . .
H58A H 0.421934 0.799282 0.523378 0.128 Uiso 1 1 calc R U . . .
H58B H 0.523923 0.850060 0.508061 0.128 Uiso 1 1 calc R U . . .
C59 C 0.394(4) 0.8827(11) 0.5472(6) 0.240(19) Uani 1 1 d . . . . .
H59A H 0.452261 0.918736 0.554776 0.288 Uiso 1 1 calc R U . . .
H59B H 0.352156 0.867825 0.571013 0.288 Uiso 1 1 calc R U . . .
C60 C 0.272(5) 0.9003(16) 0.5135(8) 0.39(4) Uani 1 1 d . . . . .
H60A H 0.181097 0.900146 0.524594 0.589 Uiso 1 1 calc R U . . .
H60B H 0.270145 0.870653 0.491891 0.589 Uiso 1 1 calc R U . . .
H60C H 0.290284 0.940800 0.503251 0.589 Uiso 1 1 calc R U . . .
C6S C -0.0342(9) 0.7818(4) 0.7281(3) 0.038(2) Uani 1 1 d . . . . .
H6S H 0.002169 0.792882 0.754200 0.045 Uiso 1 1 calc R U . . .
C7S C -0.1631(10) 0.8055(4) 0.7131(3) 0.047(2) Uani 1 1 d . . . . .
H7S H -0.212793 0.832620 0.728452 0.056 Uiso 1 1 calc R U . . .
C8S C -0.2178(8) 0.7891(4) 0.6758(3) 0.0364(19) Uani 1 1 d . . . . .
H8S H -0.307788 0.803110 0.665217 0.044 Uiso 1 1 calc R U . . .
C9S C -0.1397(9) 0.7520(4) 0.6540(3) 0.041(2) Uani 1 1 d . . . . .
H9S H -0.173059 0.741102 0.627677 0.050 Uiso 1 1 calc R U . . .
C10S C -0.0122(9) 0.7307(4) 0.6709(3) 0.041(2) Uani 1 1 d . . . . .
H10S H 0.040885 0.705021 0.655477 0.049 Uiso 1 1 calc R U . . .
C5S C 0.5937(9) 0.6678(5) 0.7404(3) 0.048(2) Uani 1 1 d . . . . .
H5S H 0.586030 0.685705 0.714804 0.058 Uiso 1 1 calc R U . . .
C63 C 0.255(7) 0.478(3) 0.491(2) 0.26(3) Uiso 1 1 d . . . . .
C61 C 0.344(3) 0.5157(11) 0.5600(8) 0.065(9) Uani 0.48(3) 1 d . . P C 1
H61A H 0.335187 0.473127 0.568694 0.077 Uiso 0.48(3) 1 calc R U P C 1
H61B H 0.437716 0.520461 0.550078 0.077 Uiso 0.48(3) 1 calc R U P C 1
C62 C 0.226(3) 0.5297(10) 0.5257(7) 0.065(9) Uani 0.48(3) 1 d . . P C 1
H62A H 0.236010 0.571383 0.515366 0.078 Uiso 0.48(3) 1 calc R U P C 1
H62B H 0.131463 0.524985 0.534704 0.078 Uiso 0.48(3) 1 calc R U P C 1
C64 C 0.242(6) 0.435(3) 0.5056(13) 0.16(2) Uani 0.48(3) 1 d . . P C 1
H64A H 0.222979 0.402819 0.485634 0.193 Uiso 0.48(3) 1 calc R U P C 1
H64B H 0.162700 0.437381 0.521862 0.193 Uiso 0.48(3) 1 calc R U P C 1
H64C H 0.328074 0.424873 0.522492 0.193 Uiso 0.48(3) 1 calc R U P C 1
C61' C 0.221(5) 0.5350(16) 0.5638(15) 0.14(2) Uani 0.52(3) 1 d . . P C 2
H61C H 0.194918 0.568380 0.545037 0.169 Uiso 0.52(3) 1 calc R U P C 2
H61D H 0.137954 0.525551 0.578191 0.169 Uiso 0.52(3) 1 calc R U P C 2
C62' C 0.263(8) 0.4775(14) 0.5406(16) 0.23(4) Uani 0.52(3) 1 d . . P C 2
H62C H 0.203752 0.443529 0.548277 0.280 Uiso 0.52(3) 1 calc R U P C 2
H62D H 0.361530 0.467340 0.550519 0.280 Uiso 0.52(3) 1 calc R U P C 2
C64' C 0.197(8) 0.478(3) 0.4696(15) 0.17(3) Uani 0.52(3) 1 d . . P C 2
H63A H 0.207797 0.441009 0.454491 0.209 Uiso 0.52(3) 1 calc R U P C 2
H63B H 0.218148 0.513458 0.453494 0.209 Uiso 0.52(3) 1 calc R U P C 2
H63C H 0.100168 0.481307 0.476656 0.209 Uiso 0.52(3) 1 calc R U P C 2
C46 C 0.3925(14) 0.8291(7) 0.9449(4) 0.084(4) Uani 1 1 d . . . . .
H46A H 0.428322 0.850008 0.969669 0.100 Uiso 1 1 calc R U . . .
H46B H 0.342976 0.791981 0.952280 0.100 Uiso 1 1 calc R U . . .
C45 C 0.2867(12) 0.8707(5) 0.9214(3) 0.057(3) Uani 1 1 d . . . . .
H45A H 0.204800 0.877100 0.936667 0.069 Uiso 1 1 calc R U . . .
H45B H 0.331172 0.910624 0.917804 0.069 Uiso 1 1 calc R U . . .
C42 C -0.074(3) 0.5871(7) 0.9389(6) 0.144(9) Uani 1 1 d . . . . .
H42A H -0.001414 0.615616 0.950488 0.173 Uiso 1 1 calc R U . . .
H42B H -0.028597 0.547591 0.934550 0.173 Uiso 1 1 calc R U . . .
C41 C -0.135(2) 0.6091(7) 0.9040(4) 0.112(7) Uani 1 1 d . . . . .
H41A H -0.187259 0.646587 0.909527 0.134 Uiso 1 1 calc R U . . .
H41B H -0.205027 0.579129 0.892649 0.134 Uiso 1 1 calc R U . . .


_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 N8 1.324(11) . ?
C1 N1 1.378(10) . ?
C1 C2 1.447(11) . ?
Sb1 F6 1.63(3) . ?
Sb1 F7 1.70(2) . ?
Sb1 F14 1.75(4) . ?
Sb1 F1 1.76(2) . ?
Sb1 F4 1.833(18) . ?
Sb1 F13 1.88(4) . ?
Sb1 F12 1.88(2) . ?
Sb1 F2 1.880(19) . ?
Sb1 F3 1.89(2) . ?
Sb1 F11 1.91(2) . ?
Sb1 F9 1.95(3) . ?
Sb1 F5 2.07(2) . ?
O1 C3 1.338(11) . ?
O1 C33 1.435(11) . ?
N1 C8 1.384(10) . ?
N1 Mn1 1.965(6) . ?
Mn1 N5 1.967(6) . ?
Mn1 N7 1.968(6) . ?
Mn1 N3 1.982(6) . ?
Mn1 N10 2.328(6) . ?
Mn1 N9 2.367(6) . ?
C2 C3 1.402(12) . ?
C2 C7 1.407(12) . ?
O2 C6 1.346(11) . ?
O2 C37 1.454(13) . ?
N2 C9 1.324(10) . ?
N2 C8 1.329(10) . ?
O3 C11 1.359(11) . ?
O3 C41 1.472(14) . ?
C3 C4 1.393(14) . ?
N3 C16 1.370(10) . ?
N3 C9 1.381(10) . ?
N5 C17 1.381(10) . ?
N5 C24 1.381(10) . ?
C5 C4 1.386(15) . ?
C5 C6 1.389(13) . ?
C5 H5 0.9500 . ?
O5 C19 1.352(11) . ?
O5 C49 1.430(12) . ?
N4 C16 1.311(10) . ?
N4 C17 1.326(11) . ?
C4 H4 0.9500 . ?
O4 C14 1.349(11) . ?
O4 C45 1.432(11) . ?
N6 C24 1.316(11) . ?
N6 C25 1.329(10) . ?
C6 C7 1.404(12) . ?
O6 C22 1.351(11) . ?
O6 C53 1.446(11) . ?
N7 C32 1.373(10) . ?
N7 C25 1.375(10) . ?
C7 C8 1.458(11) . ?
O7 C27 1.342(11) . ?
O7 C57 1.418(12) . ?
N8 C32 1.322(10) . ?
F6 F9 1.74(4) . ?
F5 F14 1.32(4) . ?
F3 F7 1.43(3) . ?
O8 C61 1.35(2) . ?
O8 C30 1.361(11) . ?
O8 C61' 1.42(3) . ?
N9 C1S 1.306(12) . ?
N9 C5S 1.332(11) . ?
C9 C10 1.439(11) . ?
C10 C11 1.409(12) . ?
C10 C15 1.412(11) . ?
N10 C10S 1.337(11) . ?
N10 C6S 1.337(10) . ?
C11 C12 1.405(14) . ?
C12 C13 1.385(14) . ?
C12 H12 0.9500 . ?
C14 C13 1.384(13) . ?
C14 C15 1.401(12) . ?
C13 H13 0.9500 . ?
C15 C16 1.449(11) . ?
C17 C18 1.439(11) . ?
C19 C20 1.387(13) . ?
C19 C18 1.418(12) . ?
C18 C23 1.388(12) . ?
C1S C2S 1.369(14) . ?
C1S H1S 0.9500 . ?
C20 C21 1.387(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(12) . ?
C23 C24 1.463(11) . ?
C25 C26 1.461(11) . ?
C26 C31 1.397(12) . ?
C26 C27 1.402(12) . ?
C27 C28 1.395(13) . ?
C28 C29 1.392(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(12) . ?
C2S C3S 1.355(14) . ?
C2S H2S 0.9500 . ?
C31 C32 1.463(12) . ?
C33 C34 1.496(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.489(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.541(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.35(3) . ?
C37 C38' 1.37(3) . ?
C38 C39 1.50(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.41(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' C39' 1.67(5) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.27(6) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C43 C44 1.41(4) . ?
C43 C42 1.61(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9802 . ?
C44 H44B 0.9802 . ?
C44 H44C 0.9802 . ?
C3S C4S 1.358(14) . ?
C3S H3S 0.9500 . ?
C47 C46 1.410(19) . ?
C47 C48 1.57(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.517(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.463(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C4S C5S 1.369(13) . ?
C4S H4S 0.9500 . ?
C51 C52 1.529(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.527(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.515(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.524(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.424(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.48(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.60(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 1.0780 . ?
C60 H60B 1.0688 . ?
C60 H60C 1.0749 . ?
C6S C7S 1.387(12) . ?
C6S H6S 0.9500 . ?
C7S C8S 1.370(13) . ?
C7S H7S 0.9500 . ?
C8S C9S 1.370(12) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.376(12) . ?
C9S H9S 0.9500 . ?
C10S H10S 0.9500 . ?
C5S H5S 0.9500 . ?
C63 C64' 0.87(9) . ?
C63 C64 1.08(7) . ?
C63 C62' 1.67(8) . ?
C63 C62 1.68(7) . ?
C61 C62 1.57(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C61' C62' 1.57(6) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C64' H63A 0.9800 . ?
C64' H63B 0.9800 . ?
C64' H63C 0.9800 . ?
C46 C45 1.528(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C42 C41 1.36(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
N8 C1 N1 127.2(7) . . ?
N8 C1 C2 123.3(8) . . ?
N1 C1 C2 109.5(7) . . ?
F6 Sb1 F14 143.4(19) . . ?
F6 Sb1 F1 94.3(13) . . ?
F14 Sb1 F1 80.1(14) . . ?
F7 Sb1 F4 117.1(10) . . ?
F7 Sb1 F13 85.4(15) . . ?
F4 Sb1 F13 71.7(13) . . ?
F7 Sb1 F12 111.6(13) . . ?
F4 Sb1 F12 110.5(10) . . ?
F13 Sb1 F12 157.3(14) . . ?
F6 Sb1 F2 93.4(12) . . ?
F14 Sb1 F2 92.5(13) . . ?
F1 Sb1 F2 172.0(9) . . ?
F7 Sb1 F3 46.5(9) . . ?
F4 Sb1 F3 162.0(9) . . ?
F13 Sb1 F3 109.4(13) . . ?
F12 Sb1 F3 75.8(11) . . ?
F7 Sb1 F11 97.2(11) . . ?
F4 Sb1 F11 129.1(10) . . ?
F13 Sb1 F11 75.2(14) . . ?
F12 Sb1 F11 87.5(10) . . ?
F3 Sb1 F11 66.7(10) . . ?
F6 Sb1 F9 57.2(13) . . ?
F14 Sb1 F9 90.2(18) . . ?
F1 Sb1 F9 59.4(12) . . ?
F2 Sb1 F9 124.2(12) . . ?
F6 Sb1 F5 177.3(13) . . ?
F14 Sb1 F5 39.2(15) . . ?
F1 Sb1 F5 86.4(9) . . ?
F2 Sb1 F5 85.9(8) . . ?
F9 Sb1 F5 125.2(11) . . ?
C3 O1 C33 120.9(8) . . ?
C1 N1 C8 108.4(6) . . ?
C1 N1 Mn1 125.6(5) . . ?
C8 N1 Mn1 125.9(5) . . ?
N1 Mn1 N5 178.1(3) . . ?
N1 Mn1 N7 90.1(3) . . ?
N5 Mn1 N7 90.0(3) . . ?
N1 Mn1 N3 89.9(3) . . ?
N5 Mn1 N3 89.9(3) . . ?
N7 Mn1 N3 179.3(3) . . ?
N1 Mn1 N10 90.4(2) . . ?
N5 Mn1 N10 91.5(2) . . ?
N7 Mn1 N10 90.8(2) . . ?
N3 Mn1 N10 89.9(2) . . ?
N1 Mn1 N9 89.5(2) . . ?
N5 Mn1 N9 88.6(3) . . ?
N7 Mn1 N9 87.6(2) . . ?
N3 Mn1 N9 91.6(2) . . ?
N10 Mn1 N9 178.5(2) . . ?
C3 C2 C7 121.6(8) . . ?
C3 C2 C1 131.8(8) . . ?
C7 C2 C1 106.6(7) . . ?
C6 O2 C37 116.7(8) . . ?
C9 N2 C8 123.2(7) . . ?
C11 O3 C41 116.2(8) . . ?
O1 C3 C4 126.0(9) . . ?
O1 C3 C2 118.0(8) . . ?
C4 C3 C2 116.0(9) . . ?
C16 N3 C9 109.6(6) . . ?
C16 N3 Mn1 125.3(5) . . ?
C9 N3 Mn1 125.1(5) . . ?
C17 N5 C24 108.6(6) . . ?
C17 N5 Mn1 125.5(5) . . ?
C24 N5 Mn1 125.7(5) . . ?
C4 C5 C6 123.3(9) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C19 O5 C49 117.1(8) . . ?
C16 N4 C17 124.5(7) . . ?
C5 C4 C3 121.8(9) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C14 O4 C45 117.7(7) . . ?
C24 N6 C25 123.0(7) . . ?
O2 C6 C5 125.0(8) . . ?
O2 C6 C7 119.7(8) . . ?
C5 C6 C7 115.3(8) . . ?
C22 O6 C53 119.1(7) . . ?
C32 N7 C25 109.3(6) . . ?
C32 N7 Mn1 125.2(5) . . ?
C25 N7 Mn1 125.2(5) . . ?
C6 C7 C2 121.9(8) . . ?
C6 C7 C8 131.4(8) . . ?
C2 C7 C8 106.7(7) . . ?
C27 O7 C57 119.6(8) . . ?
C32 N8 C1 123.7(7) . . ?
Sb1 F6 F9 70.8(16) . . ?
F14 F5 Sb1 57.0(18) . . ?
F7 F3 Sb1 59.6(12) . . ?
F6 F9 Sb1 52.1(13) . . ?
F5 F14 Sb1 84(2) . . ?
F3 F7 Sb1 73.9(14) . . ?
N2 C8 N1 127.6(7) . . ?
N2 C8 C7 123.7(7) . . ?
N1 C8 C7 108.7(7) . . ?
C61 O8 C30 120.8(13) . . ?
C30 O8 C61' 120.8(15) . . ?
C1S N9 C5S 115.2(8) . . ?
C1S N9 Mn1 120.7(6) . . ?
C5S N9 Mn1 124.0(6) . . ?
N2 C9 N3 128.2(7) . . ?
N2 C9 C10 123.5(7) . . ?
N3 C9 C10 108.3(7) . . ?
C11 C10 C15 119.9(8) . . ?
C11 C10 C9 133.1(8) . . ?
C15 C10 C9 107.0(7) . . ?
C10S N10 C6S 116.4(7) . . ?
C10S N10 Mn1 121.2(5) . . ?
C6S N10 Mn1 122.4(5) . . ?
O3 C11 C12 123.9(8) . . ?
O3 C11 C10 119.3(8) . . ?
C12 C11 C10 116.8(9) . . ?
C13 C12 C11 122.1(9) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
O4 C14 C13 124.3(8) . . ?
O4 C14 C15 119.4(8) . . ?
C13 C14 C15 116.3(9) . . ?
C14 C13 C12 122.3(9) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C14 C15 C10 122.6(8) . . ?
C14 C15 C16 130.7(8) . . ?
C10 C15 C16 106.6(7) . . ?
N4 C17 N5 127.0(7) . . ?
N4 C17 C18 124.4(8) . . ?
N5 C17 C18 108.5(7) . . ?
N4 C16 N3 127.6(7) . . ?
N4 C16 C15 124.0(7) . . ?
N3 C16 C15 108.4(7) . . ?
O5 C19 C20 126.4(8) . . ?
O5 C19 C18 117.7(8) . . ?
C20 C19 C18 115.8(8) . . ?
C23 C18 C19 121.5(8) . . ?
C23 C18 C17 108.1(7) . . ?
C19 C18 C17 130.4(8) . . ?
N9 C1S C2S 124.6(10) . . ?
N9 C1S H1S 117.7 . . ?
C2S C1S H1S 117.7 . . ?
C21 C20 C19 122.4(9) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 122.1(8) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
O6 C22 C21 124.8(8) . . ?
O6 C22 C23 119.3(8) . . ?
C21 C22 C23 115.9(8) . . ?
C18 C23 C22 122.3(8) . . ?
C18 C23 C24 106.2(7) . . ?
C22 C23 C24 131.5(8) . . ?
N6 C24 N5 127.7(7) . . ?
N6 C24 C23 123.7(7) . . ?
N5 C24 C23 108.5(7) . . ?
N6 C25 N7 128.3(7) . . ?
N6 C25 C26 122.8(7) . . ?
N7 C25 C26 108.7(7) . . ?
C31 C26 C27 121.8(8) . . ?
C31 C26 C25 106.6(7) . . ?
C27 C26 C25 131.6(8) . . ?
O7 C27 C28 124.6(8) . . ?
O7 C27 C26 119.3(8) . . ?
C28 C27 C26 116.1(9) . . ?
C29 C28 C27 122.0(9) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 121.4(9) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
O8 C30 C29 122.7(9) . . ?
O8 C30 C31 119.6(9) . . ?
C29 C30 C31 117.5(9) . . ?
C3S C2S C1S 119.0(10) . . ?
C3S C2S H2S 120.5 . . ?
C1S C2S H2S 120.5 . . ?
C30 C31 C26 121.0(8) . . ?
C30 C31 C32 131.9(8) . . ?
C26 C31 C32 107.0(7) . . ?
N8 C32 N7 127.8(7) . . ?
N8 C32 C31 123.8(7) . . ?
N7 C32 C31 108.4(7) . . ?
O1 C33 C34 111.4(9) . . ?
O1 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
O1 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 116.4(10) . . ?
C35 C34 H34A 108.2 . . ?
C33 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C33 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 C36 113.1(10) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 O2 112.4(17) . . ?
C38' C37 O2 111.4(18) . . ?
C37 C38 C39 117(2) . . ?
C37 C38 H38A 108.1 . . ?
C39 C38 H38A 108.0 . . ?
C37 C38 H38B 108.0 . . ?
C39 C38 H38B 108.0 . . ?
H38A C38 H38B 107.3 . . ?
C40 C39 C38 110(3) . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39B 109.7 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' C39' 126(3) . . ?
C37 C38' H38C 105.9 . . ?
C39' C38' H38C 105.8 . . ?
C37 C38' H38D 105.9 . . ?
C39' C38' H38D 105.8 . . ?
H38C C38' H38D 106.2 . . ?
C40' C39' C38' 112(5) . . ?
C40' C39' H39C 109.3 . . ?
C38' C39' H39C 109.1 . . ?
C40' C39' H39D 108.9 . . ?
C38' C39' H39D 109.1 . . ?
H39C C39' H39D 107.8 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.6 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.2 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C44 C43 C42 114(3) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 109.4 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.4 . . ?
H44B C44 H44C 109.4 . . ?
C2S C3S C4S 118.2(9) . . ?
C2S C3S H3S 120.9 . . ?
C4S C3S H3S 120.9 . . ?
C46 C47 C48 115.1(14) . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 C50 109.8(10) . . ?
O5 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
O5 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C49 110.6(11) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C3S C4S C5S 118.5(9) . . ?
C3S C4S H4S 120.7 . . ?
C5S C4S H4S 120.7 . . ?
C50 C51 C52 111.4(13) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O6 C53 C54 111.7(7) . . ?
O6 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
O6 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 111.8(9) . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 113.0(10) . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 C58 116.3(12) . . ?
O7 C57 H57A 108.2 . . ?
C58 C57 H57A 108.2 . . ?
O7 C57 H57B 108.2 . . ?
C58 C57 H57B 108.2 . . ?
H57A C57 H57B 107.4 . . ?
C57 C58 C59 110.5(16) . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58B 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 108.3(18) . . ?
C58 C59 H59A 110.2 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 110.0 . . ?
C60 C59 H59B 110.5 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 118.8 . . ?
C59 C60 H60B 117.5 . . ?
H60A C60 H60B 99.3 . . ?
C59 C60 H60C 118.4 . . ?
H60A C60 H60C 99.3 . . ?
H60B C60 H60C 99.8 . . ?
N10 C6S C7S 123.2(8) . . ?
N10 C6S H6S 118.4 . . ?
C7S C6S H6S 118.4 . . ?
C8S C7S C6S 119.0(8) . . ?
C8S C7S H7S 120.5 . . ?
C6S C7S H7S 120.5 . . ?
C9S C8S C7S 118.5(8) . . ?
C9S C8S H8S 120.7 . . ?
C7S C8S H8S 120.7 . . ?
C8S C9S C10S 119.0(9) . . ?
C8S C9S H9S 120.5 . . ?
C10S C9S H9S 120.5 . . ?
N10 C10S C9S 123.8(8) . . ?
N10 C10S H10S 118.1 . . ?
C9S C10S H10S 118.1 . . ?
N9 C5S C4S 124.4(10) . . ?
N9 C5S H5S 117.8 . . ?
C4S C5S H5S 117.8 . . ?
C64' C63 C62' 144(10) . . ?
C64 C63 C62 104(7) . . ?
O8 C61 C62 111(2) . . ?
O8 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
O8 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C63 103(3) . . ?
C61 C62 H62A 111.1 . . ?
C63 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
C63 C62 H62B 111.1 . . ?
H62A C62 H62B 109.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O8 C61' C62' 110(4) . . ?
O8 C61' H61C 109.7 . . ?
C62' C61' H61C 109.8 . . ?
O8 C61' H61D 109.7 . . ?
C62' C61' H61D 109.6 . . ?
H61C C61' H61D 108.2 . . ?
C61' C62' C63 121(4) . . ?
C61' C62' H62C 107.2 . . ?
C63 C62' H62C 107.2 . . ?
C61' C62' H62D 107.0 . . ?
C63 C62' H62D 107.0 . . ?
H62C C62' H62D 106.8 . . ?
C63 C64' H63A 109.5 . . ?
C63 C64' H63B 109.4 . . ?
H63A C64' H63B 109.5 . . ?
C63 C64' H63C 109.4 . . ?
H63A C64' H63C 109.5 . . ?
H63B C64' H63C 109.5 . . ?
C47 C46 C45 114.3(12) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
O4 C45 C46 112.3(9) . . ?
O4 C45 H45A 109.1 . . ?
C46 C45 H45A 109.2 . . ?
O4 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C41 C42 C43 108(2) . . ?
C41 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C42 C41 O3 115.6(18) . . ?
C42 C41 H41A 108.4 . . ?
O3 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
O3 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?

_refine_diff_density_max         3.049
_refine_diff_density_min         -3.313
_refine_diff_density_rms         0.123



# start Validation Reply Form
_vrf_SHFSU01_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Disordered butyl chains and SbF6 anion.
;
_vrf_PLAT080_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Maximum Shift/Error ............................ 2.02 Why ?
RESPONSE: Disordered butyl chains and SbF6 anion.
;
_vrf_PLAT213_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Atom C62 has ADP max/min Ratio ..... 5.1 prolat
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT234_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Large Hirshfeld Difference C39 --C40 . 0.35 Ang.
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT411_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Short Inter H...H Contact H59B ..H39D . 1.77 Ang.
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT201_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT220_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: Disordered butyl chains and SbF6 anion.
;
_vrf_PLAT241_DM_nBuOPcMnpyr2_DCBhex_0m_a 
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PROBLEM: High MainMol Ueq as Compared to Neighbors of C63 Check
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT242_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of C58 Check
RESPONSE: Disordered butyl chain.
;
_vrf_PLAT413_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Short Inter XH3 .. XHn H40B ..H44C . 1.91 Ang.
RESPONSE: Disordered butyl chains.
;
_vrf_PLAT971_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Check Calcd Resid. Dens. 0.94A From Sb1 2.80 eA-3
RESPONSE: Disordered heavy atom, could not be modelled in parts.
;
_vrf_PLAT972_DM_nBuOPcMnpyr2_DCBhex_0m_a 
;
PROBLEM: Check Calcd Resid. Dens. 0.99A From Sb1 -3.40 eA-3
RESPONSE: Disordered heavy atom, could not be modelled in parts.
;
# end Validation Reply Form
