# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_PcMnDMAP2SbF6_hept_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299519'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C97.50 H58 Cl4 F6 Mn2 N22 O1 Sb1'
_chemical_formula_moiety         'C97.50 H58 Cl4 F6 Mn2 N22 O1 Sb1'
_chemical_formula_weight         2041.08
_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                   13.9153(5)
_cell_length_b                   14.9330(4)
_cell_length_c                   25.6822(8)
_cell_angle_alpha                89.600(2)
_cell_angle_beta                 80.169(2)
_cell_angle_gamma                88.144(2)
_cell_volume                     5255.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      66.67

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.102

_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    5.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7562
_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            76360
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_theta_min         1.746
_diffrn_reflns_theta_max         66.725
_diffrn_reflns_theta_full        66.725
_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
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

#==========================================================================
# 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             18219
_reflns_number_gt                14406
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18219
_refine_ls_number_parameters     1133
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.2989
_refine_ls_wR_factor_gt          0.2809
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_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)+(0.1744P)²+33.1694P] 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   geom

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'
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
Sb01 Sb 0.17968(4) 0.79032(3) 0.78612(2) 0.03883(19) Uani 1 1 d . . . . .
Cl1 Cl 0.2970(6) 0.1897(5) 1.0600(3) 0.097(2) Uani 0.5 1 d . . P . .
O1 O 0.7004(3) 0.2855(3) 0.74649(17) 0.0191(9) Uiso 1 1 d . . . . .
N1 N 0.8072(4) 0.2324(3) 0.8170(2) 0.0177(11) Uani 1 1 d . . . . .
C1 C 0.721(2) 0.581(2) 1.0498(14) 0.041(8) Uiso 0.25 1 d D . P . .
Mn02 Mn 0.67822(7) 0.28721(6) 0.81376(4) 0.0152(2) Uani 1 1 d . . . . .
Cl2 Cl 0.2943(5) 0.1762(5) 0.9333(3) 0.093(2) Uani 0.5 1 d . . P . .
Mn03 Mn 0.72270(7) 0.28589(7) 0.67853(4) 0.0188(2) Uani 1 1 d . . . . .
Cl3 Cl 1.0519(12) 0.6018(11) 0.9395(7) 0.099(5) Uani 0.25 1 d . . P . .
N3 N 0.7329(4) 0.4073(3) 0.8149(2) 0.0176(11) Uani 1 1 d . . . . .
C3 C 0.4306(15) 0.1520(14) 0.5449(8) 0.117(6) Uiso 1 1 d . . . . .
Cl04 Cl 0.8469(3) 0.7791(2) 0.56607(15) 0.0891(10) Uani 1 1 d . . . . .
N4 N 0.5868(4) 0.4989(4) 0.8120(2) 0.0214(11) Uani 1 1 d . . . . .
C4 C 0.837(3) 0.591(3) 0.9533(17) 0.057(10) Uiso 0.25 1 d D . P . .
Cl5 Cl 0.5972(16) 0.5723(15) 0.4302(8) 0.116(6) Uiso 0.25 1 d . . P . .
Cl05 Cl 0.8804(3) 0.7710(2) 0.44163(14) 0.0907(10) Uani 1 1 d . . . . .
N5 N 0.5475(4) 0.3422(3) 0.8152(2) 0.0195(11) Uani 1 1 d . . . . .
C5 C 0.632(2) 0.095(2) 0.4404(13) 0.095(9) Uiso 0.5 1 d . . P . .
Cl6 Cl 0.4161(14) 0.4010(15) 0.4537(6) 0.106(6) Uani 0.25 1 d . . P . .
N6 N 0.4526(4) 0.2082(4) 0.8142(2) 0.0226(12) Uani 1 1 d . . . . .
C6 C 0.559(2) 0.108(2) 0.4873(13) 0.090(8) Uiso 0.5 1 d . . P . .
N7 N 0.6225(4) 0.1677(4) 0.8164(2) 0.0197(11) Uani 1 1 d . . . . .
C7 C 0.593(2) 0.093(2) 0.5336(13) 0.088(8) Uiso 0.5 1 d . . P . .
N8 N 0.7693(4) 0.0759(4) 0.8149(2) 0.0224(12) Uani 1 1 d . . . . .
C8 C 0.191(2) 0.160(2) 0.9849(12) 0.085(8) Uiso 0.5 1 d . . P . .
N9 N 0.7883(4) 0.1663(4) 0.6766(2) 0.0255(12) Uani 1 1 d . . . . .
C9 C 0.107(2) 0.143(2) 0.9664(14) 0.096(9) Uiso 0.5 1 d . . P . .
H9 H 0.105192 0.145371 0.929660 0.115 Uiso 0.5 1 calc R U P . .
N10 N 0.6487(5) 0.0735(4) 0.6756(3) 0.0356(15) Uani 1 1 d . . . . .
C10 C 0.954(2) 0.0023(19) 0.4976(11) 0.072(6) Uiso 0.5 1 d . . P . .
N11 N 0.5979(4) 0.2300(4) 0.6754(2) 0.0262(13) Uani 1 1 d . . . . .
C11 C 0.016(3) 0.120(3) 1.0063(17) 0.127(13) Uiso 0.5 1 d . . P . .
H11 H -0.041708 0.101722 0.995230 0.152 Uiso 0.5 1 calc R U P . .
F00D F 0.1337(4) 0.7056(4) 0.8373(2) 0.0581(15) Uani 1 1 d . . . . .
F00J F 0.0553(4) 0.8451(3) 0.7983(3) 0.0603(16) Uani 1 1 d . . . . .
F00O F 0.3044(4) 0.7340(4) 0.7794(3) 0.0689(18) Uani 1 1 d . . . . .
C00S C 0.8295(5) 0.1434(4) 0.8169(2) 0.0186(13) Uiso 1 1 d . . . . .
C00T C 0.5282(5) 0.1493(4) 0.8136(3) 0.0212(13) Uiso 1 1 d . . . . .
C00V C 0.8913(5) 0.2784(4) 0.8166(3) 0.0215(13) Uiso 1 1 d . . . . .
C00X C 0.6759(5) 0.0882(4) 0.8137(3) 0.0202(13) Uiso 1 1 d . . . . .
C00Y C 0.4231(5) 0.4456(4) 0.8122(3) 0.0207(13) Uiso 1 1 d . . . . .
C00Z C 0.6820(5) 0.4859(4) 0.8122(2) 0.0191(13) Uiso 1 1 d . . . . .
C011 C 0.5266(5) 0.4320(4) 0.8133(2) 0.0196(13) Uiso 1 1 d . . . . .
N12 N 0.4922(5) 0.3640(5) 0.6800(2) 0.0347(15) Uani 1 1 d . . . . .
C12 C 0.023(3) 0.126(3) 1.0586(16) 0.116(11) Uiso 0.5 1 d . . P . .
H12 H -0.033697 0.117378 1.084119 0.139 Uiso 0.5 1 calc R U P . .
C012 C 0.4636(5) 0.2966(4) 0.8148(3) 0.0216(13) Uiso 1 1 d . . . . .
N13 N 0.6589(4) 0.4054(4) 0.6765(2) 0.0259(13) Uani 1 1 d . . . . .
C13 C 0.194(2) 0.166(2) 1.0398(12) 0.087(8) Uiso 0.5 1 d . . P . .
F014 F 0.1434(6) 0.7165(5) 0.7344(3) 0.084(2) Uani 1 1 d . . . . .
N14 N 0.7983(5) 0.4987(4) 0.6777(2) 0.0307(14) Uani 1 1 d . . . . .
C14 C 0.1110(17) 0.1457(15) 1.0767(9) 0.061(5) Uiso 0.5 1 d . . P . .
H14 H 0.113703 0.145178 1.113465 0.073 Uiso 0.5 1 calc R U P . .
N15 N 0.8490(4) 0.3421(4) 0.6771(2) 0.0224(12) Uani 1 1 d . . . . .
C15 C 0.799(3) 0.598(4) 1.044(2) 0.081(14) Uiso 0.25 1 d D . P . .
C015 C 0.8291(5) 0.4251(4) 0.8140(2) 0.0181(12) Uiso 1 1 d . . . . .
N16 N 0.9519(4) 0.2089(4) 0.6829(2) 0.0286(13) Uani 1 1 d . . . . .
C16 C 0.763(3) 0.573(2) 0.9482(14) 0.041(7) Uiso 0.25 1 d . . P . .
C016 C 0.7338(6) 0.6517(5) 0.8055(3) 0.0302(16) Uiso 1 1 d . . . . .
H016 H 0.671302 0.677348 0.803097 0.036 Uiso 1 1 calc R U . . .
N17 N 0.6514(4) 0.2892(4) 0.8972(2) 0.0236(12) Uani 1 1 d . . . . .
C17 C 0.897(3) 0.614(4) 1.048(2) 0.073(13) Uiso 0.25 1 d D . P . .
C017 C 0.6103(5) 0.0147(4) 0.8089(3) 0.0252(14) Uani 1 1 d . . . . .
F018 F 0.2161(5) 0.8665(5) 0.8357(4) 0.096(3) Uani 1 1 d . . . . .
N18 N 0.6019(9) 0.2919(7) 1.0628(3) 0.073(3) Uani 1 1 d . . . . .
C18 C 0.977(5) 0.628(4) 1.001(2) 0.087(16) Uiso 0.25 1 d . . P . .
N19 N 0.7503(4) 0.2867(4) 0.5952(2) 0.0260(12) Uani 1 1 d . . . . .
C19 C 0.9331(5) 0.1287(5) 0.8172(3) 0.0245(14) Uani 1 1 d . . . . .
C019 C 0.8408(5) 0.5216(4) 0.8114(3) 0.0226(14) Uani 1 1 d . . . . .
N20 N 0.7999(6) 0.2845(6) 0.4292(3) 0.0480(19) Uani 1 1 d . . . . .
C20 C 0.934(3) 0.613(3) 0.953(2) 0.071(12) Uiso 0.25 1 d D . P . .
C01A C 0.5173(5) 0.0530(5) 0.8096(3) 0.0251(14) Uani 1 1 d . . . . .
C01B C 0.7054(6) 0.4845(5) 0.6776(3) 0.0290(16) Uani 1 1 d . . . . .
C01D C 0.8632(5) 0.4325(5) 0.6782(3) 0.0269(15) Uani 1 1 d . . . . .
C01E C 0.3828(5) 0.3609(5) 0.8136(3) 0.0241(14) Uani 1 1 d . . . . .
C01F C 0.7425(6) 0.0871(5) 0.6771(3) 0.0288(16) Uani 1 1 d . . . . .
C01G C 0.9725(5) 0.2139(5) 0.8170(3) 0.0242(14) Uani 1 1 d . . . . .
C01I C 0.8836(5) 0.1499(5) 0.6810(3) 0.0274(15) Uani 1 1 d . . . . .
C01J C 0.5843(6) 0.1401(6) 0.6760(3) 0.0334(17) Uani 1 1 d . . . . .
C01K C 0.5617(5) 0.4223(6) 0.6796(3) 0.0325(17) Uani 1 1 d . . . . .
C01L C 0.6286(5) -0.0773(5) 0.8026(3) 0.0284(15) Uani 1 1 d . . . . .
H01L H 0.691731 -0.103201 0.803033 0.034 Uiso 1 1 calc R U . . .
C01M C 0.9912(5) 0.0521(5) 0.8179(3) 0.0287(15) Uani 1 1 d . . . . .
H01M H 0.964396 -0.005648 0.818275 0.034 Uiso 1 1 calc R U . . .
C01N C 0.8568(6) 0.2613(5) 0.5122(3) 0.0321(16) Uani 1 1 d . . . . .
H01N H 0.920087 0.243589 0.494535 0.038 Uiso 1 1 calc R U . . .
C01O C 0.9353(5) 0.2971(5) 0.6812(3) 0.0277(15) Uani 1 1 d . . . . .
C01P C 0.8378(5) 0.2630(5) 0.5665(3) 0.0286(15) Uani 1 1 d . . . . .
H01P H 0.889385 0.246431 0.584932 0.034 Uiso 1 1 calc R U . . .
C01Q C 1.0101(5) 0.3629(6) 0.6834(3) 0.0317(16) Uani 1 1 d . . . . .
C01R C 0.2848(5) 0.3502(5) 0.8126(3) 0.0314(16) Uani 1 1 d . . . . .
H01R H 0.258294 0.292274 0.813138 0.038 Uiso 1 1 calc R U . . .
C01S C 0.9219(5) 0.5739(5) 0.8099(3) 0.0313(16) Uani 1 1 d . . . . .
H01S H 0.984366 0.547599 0.811469 0.038 Uiso 1 1 calc R U . . .
C01T C 0.5085(5) 0.2760(6) 0.6786(3) 0.0342(18) Uani 1 1 d . . . . .
C01U C 1.0710(5) 0.2246(5) 0.8161(3) 0.0324(17) Uani 1 1 d . . . . .
H01U H 1.097867 0.282362 0.814889 0.039 Uiso 1 1 calc R U . . .
C01V C 0.4397(6) -0.0003(5) 0.8042(3) 0.0321(17) Uani 1 1 d . . . . .
H01V H 0.375903 0.024908 0.804786 0.039 Uiso 1 1 calc R U . . .
C01W C 0.9646(6) 0.4457(6) 0.6815(3) 0.0331(17) Uani 1 1 d . . . . .
C01X C 0.3651(5) 0.5226(5) 0.8089(3) 0.0278(15) Uani 1 1 d . . . . .
H01X H 0.392274 0.580311 0.806477 0.033 Uiso 1 1 calc R U . . .
C01Y C 0.9012(6) 0.0536(5) 0.6839(3) 0.0352(18) Uani 1 1 d . . . . .
C01Z C 0.7846(6) 0.2851(6) 0.4825(3) 0.0359(18) Uani 1 1 d . . . . .
C020 C 0.2269(6) 0.4267(5) 0.8110(3) 0.0360(18) Uani 1 1 d . . . . .
H020 H 0.158997 0.421298 0.811055 0.043 Uiso 1 1 calc R U . . .
N21 N 0.771(3) 0.584(2) 0.9985(14) 0.057(8) Uiso 0.25 1 d . . P . .
C21 C 0.7485(5) 0.5599(4) 0.8099(3) 0.0225(14) Uani 1 1 d . . . . .
C021 C 0.5431(7) 0.5202(6) 0.6813(3) 0.039(2) Uani 1 1 d . . . . .
N22 N 0.8783(8) 0.0161(5) 0.4938(3) 0.053(2) Uani 1 1 d . . . . .
C22 C 0.500(2) 0.4899(18) 0.4677(11) 0.037(7) Uiso 0.25 1 d D . P . .
C022 C 1.1296(6) 0.1467(6) 0.8171(4) 0.042(2) Uani 1 1 d . . . . .
H022 H 1.197410 0.151803 0.817296 0.051 Uiso 1 1 calc R U . . .
N23 N 0.467(2) 0.1395(17) 0.4871(11) 0.103(9) Uani 0.5 1 d . . P . .
C23 C 0.607(3) 0.616(2) 0.5059(11) 0.046(8) Uiso 0.25 1 d D . P . .
C023 C 1.0902(6) 0.0620(5) 0.8179(4) 0.0384(19) Uani 1 1 d . . . . .
H023 H 1.131614 0.010242 0.818444 0.046 Uiso 1 1 calc R U . . .
N24 N 0.686(3) 0.562(2) 1.0006(13) 0.053(8) Uiso 0.25 1 d . . P . .
C24 C 0.610(3) 0.612(2) 0.4536(12) 0.049(9) Uiso 0.25 1 d D . P . .
C25 C 0.562(2) 0.5474(18) 0.4303(9) 0.029(6) Uiso 0.25 1 d D . P . .
C024 C 0.8127(7) 0.0147(5) 0.6810(3) 0.040(2) Uani 1 1 d . . . . .
C025 C 0.2660(6) 0.5119(5) 0.8091(3) 0.0332(17) Uani 1 1 d . . . . .
H025 H 0.224301 0.563295 0.808007 0.040 Uiso 1 1 calc R U . . .
C26 C 0.453(3) 0.427(2) 0.4528(18) 0.045(11) Uiso 0.25 1 d D . P . .
C027 C 0.6333(7) 0.5596(5) 0.6798(3) 0.0369(18) Uani 1 1 d . . . . .
C028 C 0.8151(6) 0.7049(5) 0.8047(4) 0.0398(19) Uani 1 1 d . . . . .
H028 H 0.806784 0.768204 0.803266 0.048 Uiso 1 1 calc R U . . .
C029 C 0.4785(6) 0.1261(7) 0.6781(3) 0.045(2) Uani 1 1 d . . . . .
C02A C 0.5514(6) -0.1294(5) 0.7958(3) 0.0350(17) Uani 1 1 d . . . . .
H02A H 0.561907 -0.191935 0.789702 0.042 Uiso 1 1 calc R U . . .
C02B C 0.4585(6) -0.0909(5) 0.7978(3) 0.0352(18) Uani 1 1 d . . . . .
H02B H 0.406049 -0.128585 0.794720 0.042 Uiso 1 1 calc R U . . .
C02C C 0.9080(6) 0.6676(5) 0.8059(4) 0.0397(19) Uani 1 1 d . . . . .
H02C H 0.962098 0.705407 0.803964 0.048 Uiso 1 1 calc R U . . .
F02D F 0.2223(7) 0.8750(6) 0.7358(4) 0.125(4) Uani 1 1 d . . . . .
N2 N 0.9028(4) 0.3661(4) 0.8154(2) 0.0222(12) Uani 1 1 d . . . . .
C2 C 0.4604(16) 0.1659(12) 0.4294(6) 0.113(6) Uani 1 1 d . . . . .
C02E C 1.1081(6) 0.3530(8) 0.6879(3) 0.047(2) Uani 1 1 d . . . . .
H02E H 1.138696 0.295480 0.689691 0.057 Uiso 1 1 calc R U . . .
C02F C 0.4332(6) 0.2101(7) 0.6800(3) 0.042(2) Uani 1 1 d . . . . .
C02G C 0.9827(8) 0.0015(6) 0.6898(3) 0.051(3) Uani 1 1 d . . . . .
H02G H 1.043056 0.027724 0.692380 0.061 Uiso 1 1 calc R U . . .
C02H C 0.6805(6) 0.3107(7) 0.5666(3) 0.041(2) Uani 1 1 d . . . . .
H02H H 0.617712 0.327290 0.585466 0.049 Uiso 1 1 calc R U . . .
C02I C 0.8848(11) -0.1291(6) 0.6879(4) 0.063(3) Uani 1 1 d . . . . .
H02I H 0.881356 -0.192591 0.688571 0.076 Uiso 1 1 calc R U . . .
C02J C 0.8040(9) -0.0792(6) 0.6830(3) 0.053(3) Uani 1 1 d . . . . .
H02J H 0.743829 -0.106253 0.680972 0.064 Uiso 1 1 calc R U . . .
C02K C 1.1581(7) 0.4295(9) 0.6896(4) 0.059(3) Uani 1 1 d . . . . .
H02K H 1.225407 0.424618 0.692128 0.071 Uiso 1 1 calc R U . . .
C02L C 0.6166(8) 0.2905(6) 1.0087(3) 0.049(2) Uani 1 1 d . . . . .
C02M C 1.0175(7) 0.5242(7) 0.6840(3) 0.048(2) Uani 1 1 d . . . . .
H02M H 0.987401 0.582030 0.682974 0.058 Uiso 1 1 calc R U . . .
C02N C 0.4572(7) 0.5730(7) 0.6849(3) 0.053(3) Uani 1 1 d . . . . .
H02N H 0.395273 0.547512 0.685709 0.063 Uiso 1 1 calc R U . . .
C02O C 0.6930(6) 0.3131(8) 0.5126(3) 0.049(2) Uani 1 1 d . . . . .
H02O H 0.641081 0.333230 0.495279 0.059 Uiso 1 1 calc R U . . .
C02P C 0.6420(9) 0.6512(6) 0.6825(3) 0.050(2) Uani 1 1 d . . . . .
H02P H 0.703531 0.676899 0.682457 0.060 Uiso 1 1 calc R U . . .
C02Q C 0.9726(10) -0.0904(7) 0.6919(4) 0.065(4) Uani 1 1 d . . . . .
H02Q H 1.027173 -0.127944 0.696121 0.078 Uiso 1 1 calc R U . . .
C02R C 0.4270(8) 0.0472(8) 0.6792(4) 0.057(3) Uani 1 1 d . . . . .
H02R H 0.457694 -0.010718 0.677023 0.068 Uiso 1 1 calc R U . . .
C02S C 0.8965(8) 0.2618(8) 0.3998(3) 0.056(3) Uani 1 1 d . . . . .
H02D H 0.911769 0.198081 0.404615 0.084 Uiso 1 1 calc R U . . .
H02F H 0.945059 0.297876 0.412741 0.084 Uiso 1 1 calc R U . . .
H02L H 0.897789 0.274186 0.362126 0.084 Uiso 1 1 calc R U . . .
C02T C 0.4683(10) 0.6661(7) 0.6871(4) 0.063(3) Uani 1 1 d . . . . .
H02T H 0.411865 0.704511 0.689919 0.076 Uiso 1 1 calc R U . . .
C02U C 0.5581(10) 0.7040(7) 0.6853(4) 0.063(3) Uani 1 1 d . . . . .
H02U H 0.562180 0.767327 0.685925 0.076 Uiso 1 1 calc R U . . .
C02V C 0.5694(8) 0.2630(7) 0.9256(4) 0.056(2) Uani 1 1 d . . . . .
H02V H 0.519676 0.243606 0.907531 0.067 Uiso 1 1 calc R U . . .
C02W C 1.1154(8) 0.5130(9) 0.6880(4) 0.062(3) Uani 1 1 d . . . . .
H02W H 1.153435 0.564280 0.689544 0.074 Uiso 1 1 calc R U . . .
C02X C 0.3327(6) 0.2220(9) 0.6837(4) 0.059(3) Uani 1 1 d . . . . .
H02X H 0.301961 0.279899 0.685231 0.071 Uiso 1 1 calc R U . . .
C02Y C 0.7217(8) 0.3151(7) 0.9240(4) 0.052(2) Uani 1 1 d . . . . .
H02Y H 0.781774 0.333893 0.904345 0.062 Uiso 1 1 calc R U . . .
C02Z C 0.8711(9) 0.6748(8) 0.4803(5) 0.062(3) Uiso 1 1 d . . . . .
C030 C 0.2789(10) 0.1431(9) 0.6849(5) 0.072(3) Uiso 1 1 d . . . . .
H030 H 0.210246 0.147970 0.686488 0.086 Uiso 1 1 calc R U . . .
C031 C 0.7103(9) 0.3155(8) 0.9789(5) 0.062(3) Uiso 1 1 d . . . . .
H031 H 0.762195 0.331578 0.996358 0.074 Uiso 1 1 calc R U . . .
C033 C 0.3226(8) 0.0616(8) 0.6839(4) 0.062(3) Uiso 1 1 d . . . . .
H033 H 0.282859 0.010680 0.686486 0.074 Uiso 1 1 calc R U . . .
C034 C 0.5510(9) 0.2621(8) 0.9815(5) 0.063(3) Uiso 1 1 d . . . . .
H034 H 0.490797 0.240783 0.999737 0.076 Uiso 1 1 calc R U . . .
C035 C 0.7227(8) 0.3158(8) 0.4001(5) 0.062(3) Uiso 1 1 d . . . . .
H03G H 0.745845 0.309267 0.362067 0.092 Uiso 1 1 calc R U . . .
H03H H 0.706021 0.378929 0.408419 0.092 Uiso 1 1 calc R U . . .
H03I H 0.664726 0.279948 0.410557 0.092 Uiso 1 1 calc R U . . .
C036 C 0.8559(8) 0.6805(8) 0.5341(5) 0.060(3) Uiso 1 1 d . . . . .
C038 C 0.8610(10) 0.5185(10) 0.5390(6) 0.080(4) Uiso 1 1 d . . . . .
H038 H 0.856042 0.464973 0.559354 0.096 Uiso 1 1 calc R U . . .
C039 C 0.8534(10) 0.6004(9) 0.5639(6) 0.076(3) Uiso 1 1 d . . . . .
H039 H 0.846300 0.603049 0.601267 0.091 Uiso 1 1 calc R U . . .
C03A C 0.8805(9) 0.5913(9) 0.4537(5) 0.071(3) Uiso 1 1 d . . . . .
H03T H 0.889577 0.588730 0.416196 0.085 Uiso 1 1 calc R U . . .
C03D C 0.8762(11) 0.5140(11) 0.4833(6) 0.089(4) Uiso 1 1 d . . . . .
H03S H 0.883585 0.457375 0.466251 0.106 Uiso 1 1 calc R U . . .
C03G C 0.6918(15) 0.0533(14) 0.5359(8) 0.053(5) Uiso 0.5 1 d . . P . .
C03I C 0.5207(15) 0.5123(14) 1.0487(8) 0.051(4) Uiso 0.5 1 d . . P . .
C03J C 1.0190(15) -0.0056(14) 0.4523(8) 0.054(5) Uiso 0.5 1 d . . P . .
C03K C 0.5977(15) 0.5319(14) 0.9988(8) 0.053(5) Uiso 0.5 1 d . . P . .
C03L C 0.5194(14) 0.2703(13) 1.0942(8) 0.113(6) Uiso 1 1 d . . . . .
H03D H 0.477525 0.324175 1.102233 0.170 Uiso 1 1 calc R U . . .
H03E H 0.534553 0.244335 1.127121 0.170 Uiso 1 1 calc R U . . .
H03F H 0.485472 0.226493 1.076313 0.170 Uiso 1 1 calc R U . . .
C03M C 0.6905(13) 0.3059(13) 1.0916(7) 0.109(5) Uiso 1 1 d . . . . .
H03A H 0.748754 0.275388 1.071934 0.164 Uiso 1 1 calc R U . . .
H03B H 0.676275 0.281045 1.127431 0.164 Uiso 1 1 calc R U . . .
H03C H 0.701998 0.370109 1.093585 0.164 Uiso 1 1 calc R U . . .
C03N C 0.7609(15) 0.0388(14) 0.4908(8) 0.051(5) Uiso 0.5 1 d . . P . .
C03Q C 0.4458(15) 0.4890(14) 1.0476(8) 0.051(5) Uiso 0.5 1 d . . P . .
C03T C 0.729(2) 0.054(2) 0.4377(12) 0.087(8) Uiso 0.5 1 d . . P . .
Cl4 Cl 1.0075(10) 0.5931(12) 1.0728(6) 0.091(4) Uani 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb01 F02D 1.840(7) . ?
Sb01 F018 1.856(6) . ?
Sb01 F00D 1.866(5) . ?
Sb01 F00J 1.868(5) . ?
Sb01 F014 1.875(6) . ?
Sb01 F00O 1.886(6) . ?
Cl1 C13 1.66(3) . ?
O1 Mn02 1.702(4) . ?
O1 Mn03 1.720(4) . ?
N1 C00S 1.355(8) . ?
N1 C00V 1.375(8) . ?
N1 Mn02 1.963(5) . ?
C1 C15 1.11(3) . ?
C1 N21 1.38(5) . ?
C1 N24 1.47(5) . ?
Mn02 N7 1.965(5) . ?
Mn02 N5 1.965(5) . ?
Mn02 N3 1.973(5) . ?
Mn02 N17 2.112(6) . ?
Cl2 C8 1.80(3) . ?
Mn03 N11 1.965(6) . ?
Mn03 N15 1.966(6) . ?
Mn03 N13 1.971(6) . ?
Mn03 N9 1.977(6) . ?
Mn03 N19 2.109(6) . ?
Cl3 C20 1.62(4) . ?
Cl3 C18 1.77(6) . ?
N3 C00Z 1.359(8) . ?
N3 C015 1.369(8) . ?
C3 N23 1.50(3) . ?
Cl04 C036 1.681(12) . ?
N4 C011 1.321(9) . ?
N4 C00Z 1.334(9) . ?
C4 C16 1.11(5) . ?
C4 N21 1.36(5) . ?
C4 C20 1.39(3) . ?
Cl5 C25 0.62(3) . ?
Cl5 C24 0.89(3) . ?
Cl5 C22 1.98(3) . ?
Cl5 C23 2.09(3) . ?
Cl05 C02Z 1.736(12) . ?
N5 C011 1.366(8) . ?
N5 C012 1.372(9) . ?
C5 C03T 1.45(4) . ?
C5 C6 1.45(4) . ?
Cl6 C26 0.64(3) . ?
Cl6 C23 1.07(3) 2_666 ?
Cl6 C22 1.87(3) . ?
N6 C012 1.335(9) . ?
N6 C00T 1.347(9) . ?
C6 N23 1.34(4) . ?
C6 C7 1.37(4) . ?
N7 C00T 1.362(8) . ?
N7 C00X 1.376(8) . ?
C7 C03G 1.49(4) . ?
N8 C00X 1.312(9) . ?
N8 C00S 1.339(9) . ?
C8 C9 1.36(4) . ?
C8 C13 1.42(4) . ?
N9 C01F 1.360(9) . ?
N9 C01I 1.364(9) . ?
C9 C11 1.53(5) . ?
N10 C01J 1.316(11) . ?
N10 C01F 1.334(10) . ?
C10 N22 1.09(3) . ?
C10 C10 1.30(5) 2_756 ?
C10 C03J 1.35(3) . ?
C10 C03J 1.40(3) 2_756 ?
N11 C01J 1.362(10) . ?
N11 C01T 1.391(10) . ?
C11 C12 1.37(5) . ?
C00S C19 1.452(9) . ?
C00T C01A 1.458(9) . ?
C00V N2 1.324(9) . ?
C00V C01G 1.463(9) . ?
C00X C017 1.468(9) . ?
C00Y C01X 1.394(10) . ?
C00Y C01E 1.397(9) . ?
C00Y C011 1.452(9) . ?
C00Z C21 1.457(9) . ?
N12 C01K 1.321(11) . ?
N12 C01T 1.326(11) . ?
C12 C14 1.42(4) . ?
C012 C01E 1.460(9) . ?
N13 C01K 1.358(10) . ?
N13 C01B 1.367(10) . ?
C13 C14 1.40(4) . ?
N14 C01B 1.317(10) . ?
N14 C01D 1.319(10) . ?
N15 C01D 1.372(9) . ?
N15 C01O 1.377(9) . ?
C15 N21 1.31(6) . ?
C15 C17 1.41(3) . ?
C015 N2 1.334(9) . ?
C015 C019 1.456(9) . ?
N16 C01I 1.324(10) . ?
N16 C01O 1.331(10) . ?
C16 N21 1.33(5) . ?
C16 N24 1.59(5) . ?
C016 C21 1.386(10) . ?
C016 C028 1.401(11) . ?
N17 C02V 1.314(12) . ?
N17 C02Y 1.356(12) . ?
C17 C18 1.52(8) . ?
C17 Cl4 1.78(4) . ?
C017 C01L 1.395(10) . ?
C017 C01A 1.396(10) . ?
N18 C03L 1.33(2) . ?
N18 C02L 1.370(12) . ?
N18 C03M 1.56(2) . ?
C18 C20 1.47(7) . ?
C18 Cl4 2.03(6) . ?
N19 C01P 1.349(9) . ?
N19 C02H 1.354(10) . ?
C19 C01M 1.381(10) . ?
C19 C01G 1.401(10) . ?
C019 C01S 1.388(10) . ?
C019 C21 1.395(10) . ?
N20 C01Z 1.351(10) . ?
N20 C02S 1.456(12) . ?
N20 C035 1.471(13) . ?
C01A C01V 1.389(10) . ?
C01B C027 1.476(10) . ?
C01D C01W 1.448(11) . ?
C01E C01R 1.383(10) . ?
C01F C024 1.448(11) . ?
C01G C01U 1.381(10) . ?
C01I C01Y 1.455(11) . ?
C01J C029 1.485(11) . ?
C01K C021 1.475(12) . ?
C01L C02A 1.382(11) . ?
C01M C023 1.390(11) . ?
C01N C01P 1.375(11) . ?
C01N C01Z 1.396(11) . ?
C01O C01Q 1.463(10) . ?
C01Q C01W 1.376(12) . ?
C01Q C02E 1.391(11) . ?
C01R C020 1.382(11) . ?
C01S C02C 1.412(11) . ?
C01T C02F 1.456(11) . ?
C01U C022 1.401(11) . ?
C01V C02B 1.375(11) . ?
C01W C02M 1.410(11) . ?
C01X C025 1.393(11) . ?
C01Y C02G 1.384(12) . ?
C01Y C024 1.392(13) . ?
C01Z C02O 1.424(12) . ?
C020 C025 1.397(11) . ?
N21 N24 1.24(5) . ?
C021 C027 1.397(13) . ?
C021 C02N 1.401(11) . ?
N22 C03N 1.67(2) . ?
C22 C26 1.27(4) . ?
C22 C25 1.47(2) . ?
C22 C22 1.69(6) 2_666 ?
C022 C023 1.394(12) . ?
N23 C2 1.55(3) . ?
C23 C24 1.34(3) . ?
C23 C26 1.40(5) 2_666 ?
N24 C03K 1.32(4) . ?
C24 C25 1.38(2) . ?
C024 C02J 1.412(12) . ?
C027 C02P 1.380(12) . ?
C028 C02C 1.396(12) . ?
C029 C02F 1.383(14) . ?
C029 C02R 1.397(13) . ?
C02A C02B 1.392(12) . ?
C02E C02K 1.362(15) . ?
C02F C02X 1.392(13) . ?
C02G C02Q 1.384(16) . ?
C02H C02O 1.368(11) . ?
C02I C02J 1.352(16) . ?
C02I C02Q 1.389(18) . ?
C02K C02W 1.368(17) . ?
C02L C034 1.323(15) . ?
C02L C031 1.454(15) . ?
C02M C02W 1.389(15) . ?
C02N C02T 1.407(17) . ?
C02P C02U 1.379(14) . ?
C02R C033 1.446(16) . ?
C02T C02U 1.382(18) . ?
C02V C034 1.416(15) . ?
C02X C030 1.413(16) . ?
C02Y C031 1.391(15) . ?
C02Z C036 1.365(16) . ?
C02Z C03A 1.418(17) . ?
C030 C033 1.342(17) . ?
C036 C039 1.415(17) . ?
C038 C039 1.375(19) . ?
C038 C03D 1.41(2) . ?
C03A C03D 1.375(19) . ?
C03G C03N 1.39(3) . ?
C03I C03Q 1.11(3) . ?
C03I C03K 1.56(3) . ?
C03K C03Q 1.47(3) 2_667 ?
C03N C03T 1.52(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F02D Sb01 F018 87.4(5) . . ?
F02D Sb01 F00D 178.7(4) . . ?
F018 Sb01 F00D 92.7(4) . . ?
F02D Sb01 F00J 90.7(4) . . ?
F018 Sb01 F00J 89.0(3) . . ?
F00D Sb01 F00J 88.1(3) . . ?
F02D Sb01 F014 90.7(5) . . ?
F018 Sb01 F014 178.1(4) . . ?
F00D Sb01 F014 89.2(3) . . ?
F00J Sb01 F014 90.6(3) . . ?
F02D Sb01 F00O 92.5(4) . . ?
F018 Sb01 F00O 88.3(3) . . ?
F00D Sb01 F00O 88.8(3) . . ?
F00J Sb01 F00O 175.7(3) . . ?
F014 Sb01 F00O 92.2(3) . . ?
Mn02 O1 Mn03 178.9(3) . . ?
C00S N1 C00V 108.6(5) . . ?
C00S N1 Mn02 126.0(4) . . ?
C00V N1 Mn02 125.3(4) . . ?
C15 C1 N21 62(4) . . ?
C15 C1 N24 114(4) . . ?
N21 C1 N24 51(2) . . ?
O1 Mn02 N1 91.6(2) . . ?
O1 Mn02 N7 91.2(2) . . ?
N1 Mn02 N7 90.0(2) . . ?
O1 Mn02 N5 91.8(2) . . ?
N1 Mn02 N5 176.6(2) . . ?
N7 Mn02 N5 89.9(2) . . ?
O1 Mn02 N3 91.6(2) . . ?
N1 Mn02 N3 89.9(2) . . ?
N7 Mn02 N3 177.2(2) . . ?
N5 Mn02 N3 90.0(2) . . ?
O1 Mn02 N17 179.7(2) . . ?
N1 Mn02 N17 88.1(2) . . ?
N7 Mn02 N17 88.8(2) . . ?
N5 Mn02 N17 88.4(2) . . ?
N3 Mn02 N17 88.4(2) . . ?
O1 Mn03 N11 91.8(2) . . ?
O1 Mn03 N15 91.5(2) . . ?
N11 Mn03 N15 176.6(2) . . ?
O1 Mn03 N13 91.4(2) . . ?
N11 Mn03 N13 89.9(3) . . ?
N15 Mn03 N13 89.9(2) . . ?
O1 Mn03 N9 91.5(2) . . ?
N11 Mn03 N9 90.2(3) . . ?
N15 Mn03 N9 89.8(2) . . ?
N13 Mn03 N9 177.1(2) . . ?
O1 Mn03 N19 179.9(3) . . ?
N11 Mn03 N19 88.3(2) . . ?
N15 Mn03 N19 88.4(2) . . ?
N13 Mn03 N19 88.5(2) . . ?
N9 Mn03 N19 88.6(2) . . ?
C20 Cl3 C18 51(3) . . ?
C00Z N3 C015 108.9(5) . . ?
C00Z N3 Mn02 125.0(4) . . ?
C015 N3 Mn02 125.9(4) . . ?
C011 N4 C00Z 122.6(6) . . ?
C16 C4 N21 64(3) . . ?
C16 C4 C20 173(5) . . ?
N21 C4 C20 123(4) . . ?
C25 Cl5 C24 132(5) . . ?
C25 Cl5 C22 29(3) . . ?
C24 Cl5 C22 108(3) . . ?
C25 Cl5 C23 112(4) . . ?
C24 Cl5 C23 26(2) . . ?
C22 Cl5 C23 84.5(13) . . ?
C011 N5 C012 108.9(5) . . ?
C011 N5 Mn02 125.4(4) . . ?
C012 N5 Mn02 125.6(4) . . ?
C03T C5 C6 127(3) . . ?
C26 Cl6 C23 107(5) . 2_666 ?
C26 Cl6 C22 16(5) . . ?
C23 Cl6 C22 95.3(19) 2_666 . ?
C012 N6 C00T 122.1(6) . . ?
N23 C6 C7 121(3) . . ?
N23 C6 C5 124(3) . . ?
C7 C6 C5 114(3) . . ?
C00T N7 C00X 108.4(5) . . ?
C00T N7 Mn02 126.2(4) . . ?
C00X N7 Mn02 124.8(4) . . ?
C6 C7 C03G 123(3) . . ?
C00X N8 C00S 123.1(6) . . ?
C9 C8 C13 122(3) . . ?
C9 C8 Cl2 114(2) . . ?
C13 C8 Cl2 125(2) . . ?
C01F N9 C01I 109.2(6) . . ?
C01F N9 Mn03 124.9(5) . . ?
C01I N9 Mn03 125.4(5) . . ?
C8 C9 C11 118(3) . . ?
C01J N10 C01F 122.1(7) . . ?
N22 C10 C10 172(4) . 2_756 ?
N22 C10 C03J 117(2) . . ?
C10 C10 C03J 64(2) 2_756 . ?
N22 C10 C03J 119(3) . 2_756 ?
C10 C10 C03J 60(2) 2_756 2_756 ?
C03J C10 C03J 124(2) . 2_756 ?
C01J N11 C01T 109.8(6) . . ?
C01J N11 Mn03 124.8(5) . . ?
C01T N11 Mn03 125.0(5) . . ?
C12 C11 C9 117(4) . . ?
N8 C00S N1 127.4(6) . . ?
N8 C00S C19 122.4(6) . . ?
N1 C00S C19 110.1(6) . . ?
N6 C00T N7 127.6(6) . . ?
N6 C00T C01A 122.1(6) . . ?
N7 C00T C01A 110.3(6) . . ?
N2 C00V N1 128.5(6) . . ?
N2 C00V C01G 122.7(6) . . ?
N1 C00V C01G 108.8(6) . . ?
N8 C00X N7 128.2(6) . . ?
N8 C00X C017 123.4(6) . . ?
N7 C00X C017 108.4(6) . . ?
C01X C00Y C01E 120.5(6) . . ?
C01X C00Y C011 132.3(6) . . ?
C01E C00Y C011 107.2(6) . . ?
N4 C00Z N3 128.4(6) . . ?
N4 C00Z C21 122.4(6) . . ?
N3 C00Z C21 109.2(5) . . ?
N4 C011 N5 128.2(6) . . ?
N4 C011 C00Y 122.9(6) . . ?
N5 C011 C00Y 108.9(5) . . ?
C01K N12 C01T 123.5(7) . . ?
C11 C12 C14 123(4) . . ?
N6 C012 N5 128.3(6) . . ?
N6 C012 C01E 122.5(6) . . ?
N5 C012 C01E 109.1(6) . . ?
C01K N13 C01B 109.4(6) . . ?
C01K N13 Mn03 125.8(5) . . ?
C01B N13 Mn03 124.5(5) . . ?
C14 C13 C8 120(3) . . ?
C14 C13 Cl1 120(2) . . ?
C8 C13 Cl1 120(2) . . ?
C01B N14 C01D 122.1(7) . . ?
C13 C14 C12 119(3) . . ?
C01D N15 C01O 108.8(6) . . ?
C01D N15 Mn03 125.5(5) . . ?
C01O N15 Mn03 125.3(5) . . ?
C1 C15 N21 69(3) . . ?
C1 C15 C17 167(6) . . ?
N21 C15 C17 123(5) . . ?
N2 C015 N3 127.5(6) . . ?
N2 C015 C019 123.5(6) . . ?
N3 C015 C019 109.0(5) . . ?
C01I N16 C01O 123.2(6) . . ?
C4 C16 N21 67(3) . . ?
C4 C16 N24 116(4) . . ?
N21 C16 N24 49(2) . . ?
C21 C016 C028 117.1(7) . . ?
C02V N17 C02Y 116.8(8) . . ?
C02V N17 Mn02 123.0(6) . . ?
C02Y N17 Mn02 120.2(6) . . ?
C15 C17 C18 123(5) . . ?
C15 C17 Cl4 155(5) . . ?
C18 C17 Cl4 76(3) . . ?
C01L C017 C01A 121.6(6) . . ?
C01L C017 C00X 131.2(7) . . ?
C01A C017 C00X 107.2(6) . . ?
C03L N18 C02L 124.9(13) . . ?
C03L N18 C03M 115.1(13) . . ?
C02L N18 C03M 119.3(11) . . ?
C20 C18 C17 108(5) . . ?
C20 C18 Cl3 59(3) . . ?
C17 C18 Cl3 157(5) . . ?
C20 C18 Cl4 154(5) . . ?
C17 C18 Cl4 58(3) . . ?
Cl3 C18 Cl4 125(3) . . ?
C01P N19 C02H 115.1(6) . . ?
C01P N19 Mn03 123.0(5) . . ?
C02H N19 Mn03 122.0(5) . . ?
C01M C19 C01G 121.0(6) . . ?
C01M C19 C00S 132.8(7) . . ?
C01G C19 C00S 106.2(6) . . ?
C01S C019 C21 121.6(6) . . ?
C01S C019 C015 132.0(6) . . ?
C21 C019 C015 106.4(6) . . ?
C01Z N20 C02S 120.0(7) . . ?
C01Z N20 C035 120.6(8) . . ?
C02S N20 C035 119.1(8) . . ?
C4 C20 C18 125(5) . . ?
C4 C20 Cl3 157(4) . . ?
C18 C20 Cl3 70(3) . . ?
C01V C01A C017 120.5(6) . . ?
C01V C01A C00T 133.8(7) . . ?
C017 C01A C00T 105.6(6) . . ?
N14 C01B N13 129.6(7) . . ?
N14 C01B C027 121.2(7) . . ?
N13 C01B C027 109.3(7) . . ?
N14 C01D N15 128.2(7) . . ?
N14 C01D C01W 123.5(7) . . ?
N15 C01D C01W 108.2(6) . . ?
C01R C01E C00Y 121.9(6) . . ?
C01R C01E C012 132.2(7) . . ?
C00Y C01E C012 106.0(6) . . ?
N10 C01F N9 128.4(7) . . ?
N10 C01F C024 122.9(7) . . ?
N9 C01F C024 108.7(7) . . ?
C01U C01G C19 121.5(6) . . ?
C01U C01G C00V 132.2(6) . . ?
C19 C01G C00V 106.3(6) . . ?
N16 C01I N9 127.9(7) . . ?
N16 C01I C01Y 123.2(7) . . ?
N9 C01I C01Y 108.8(7) . . ?
N10 C01J N11 129.3(7) . . ?
N10 C01J C029 122.8(8) . . ?
N11 C01J C029 107.9(8) . . ?
N12 C01K N13 127.9(7) . . ?
N12 C01K C021 123.3(7) . . ?
N13 C01K C021 108.8(7) . . ?
C02A C01L C017 117.5(7) . . ?
C19 C01M C023 118.0(7) . . ?
C01P C01N C01Z 121.2(7) . . ?
N16 C01O N15 127.7(7) . . ?
N16 C01O C01Q 123.7(7) . . ?
N15 C01O C01Q 108.6(6) . . ?
N19 C01P C01N 123.9(7) . . ?
C01W C01Q C02E 122.2(8) . . ?
C01W C01Q C01O 106.2(6) . . ?
C02E C01Q C01O 131.7(8) . . ?
C020 C01R C01E 117.5(7) . . ?
C019 C01S C02C 117.5(7) . . ?
N12 C01T N11 127.3(7) . . ?
N12 C01T C02F 124.7(8) . . ?
N11 C01T C02F 108.0(8) . . ?
C01G C01U C022 117.3(7) . . ?
C02B C01V C01A 117.5(7) . . ?
C01Q C01W C02M 120.0(8) . . ?
C01Q C01W C01D 108.2(7) . . ?
C02M C01W C01D 131.8(9) . . ?
C025 C01X C00Y 117.7(7) . . ?
C02G C01Y C024 121.1(8) . . ?
C02G C01Y C01I 132.8(9) . . ?
C024 C01Y C01I 106.1(7) . . ?
N20 C01Z C01N 123.2(8) . . ?
N20 C01Z C02O 121.6(8) . . ?
C01N C01Z C02O 115.2(7) . . ?
C01R C020 C025 121.4(7) . . ?
N24 N21 C15 116(4) . . ?
N24 N21 C16 76(3) . . ?
C15 N21 C16 168(4) . . ?
N24 N21 C4 125(4) . . ?
C15 N21 C4 119(4) . . ?
C16 N21 C4 49(3) . . ?
N24 N21 C1 68(3) . . ?
C15 N21 C1 48(2) . . ?
C16 N21 C1 144(4) . . ?
C4 N21 C1 167(4) . . ?
C016 C21 C019 121.6(6) . . ?
C016 C21 C00Z 131.9(7) . . ?
C019 C21 C00Z 106.5(6) . . ?
C027 C021 C02N 120.8(9) . . ?
C027 C021 C01K 106.9(7) . . ?
C02N C021 C01K 132.3(10) . . ?
C10 N22 C03N 177.6(18) . . ?
C26 C22 C25 123(3) . . ?
C26 C22 C22 122(3) . 2_666 ?
C25 C22 C22 116(2) . 2_666 ?
C26 C22 Cl6 8(2) . . ?
C25 C22 Cl6 129.0(19) . . ?
C22 C22 Cl6 115(2) 2_666 . ?
C26 C22 Cl5 134(3) . . ?
C25 C22 Cl5 11.9(11) . . ?
C22 C22 Cl5 104.2(18) 2_666 . ?
Cl6 C22 Cl5 140.4(18) . . ?
C023 C022 C01U 121.2(7) . . ?
C6 N23 C3 101(2) . . ?
C6 N23 C2 107(3) . . ?
C3 N23 C2 149(3) . . ?
Cl6 C23 C24 156(3) 2_666 . ?
Cl6 C23 C26 26(2) 2_666 2_666 ?
C24 C23 C26 130(3) . 2_666 ?
Cl6 C23 Cl5 140(2) 2_666 . ?
C24 C23 Cl5 16.9(13) . . ?
C26 C23 Cl5 115(2) 2_666 . ?
C01M C023 C022 120.9(7) . . ?
N21 N24 C03K 173(4) . . ?
N21 N24 C1 61(3) . . ?
C03K N24 C1 124(3) . . ?
N21 N24 C16 54(2) . . ?
C03K N24 C16 121(3) . . ?
C1 N24 C16 115(3) . . ?
Cl5 C24 C23 137(3) . . ?
Cl5 C24 C25 20(2) . . ?
C23 C24 C25 123(2) . . ?
Cl5 C25 C24 29(3) . . ?
Cl5 C25 C22 139(4) . . ?
C24 C25 C22 114.8(19) . . ?
C01Y C024 C02J 120.9(9) . . ?
C01Y C024 C01F 107.1(7) . . ?
C02J C024 C01F 132.0(10) . . ?
C01X C025 C020 121.0(7) . . ?
Cl6 C26 C22 156(7) . . ?
Cl6 C26 C23 47(4) . 2_666 ?
C22 C26 C23 114(4) . 2_666 ?
C02P C027 C021 122.2(8) . . ?
C02P C027 C01B 132.2(9) . . ?
C021 C027 C01B 105.6(7) . . ?
C02C C028 C016 121.9(7) . . ?
C02F C029 C02R 122.5(9) . . ?
C02F C029 C01J 106.8(8) . . ?
C02R C029 C01J 130.7(10) . . ?
C01L C02A C02B 120.4(7) . . ?
C01V C02B C02A 122.5(7) . . ?
C028 C02C C01S 120.2(7) . . ?
C00V N2 C015 122.8(6) . . ?
C02K C02E C01Q 116.9(10) . . ?
C029 C02F C02X 122.3(9) . . ?
C029 C02F C01T 107.6(7) . . ?
C02X C02F C01T 130.1(10) . . ?
C02Q C02G C01Y 117.1(11) . . ?
N19 C02H C02O 125.3(8) . . ?
C02J C02I C02Q 121.9(9) . . ?
C02I C02J C024 117.2(11) . . ?
C02E C02K C02W 122.7(9) . . ?
C034 C02L N18 123.0(11) . . ?
C034 C02L C031 117.2(9) . . ?
N18 C02L C031 119.6(10) . . ?
C02W C02M C01W 117.0(10) . . ?
C021 C02N C02T 115.8(11) . . ?
C02H C02O C01Z 119.3(8) . . ?
C02U C02P C027 117.6(11) . . ?
C02G C02Q C02I 121.7(9) . . ?
C029 C02R C033 113.9(11) . . ?
C02U C02T C02N 122.6(9) . . ?
C02P C02U C02T 121.0(10) . . ?
N17 C02V C034 123.7(10) . . ?
C02K C02W C02M 121.2(9) . . ?
C02F C02X C030 116.2(12) . . ?
N17 C02Y C031 123.4(10) . . ?
C036 C02Z C03A 122.0(11) . . ?
C036 C02Z Cl05 120.6(9) . . ?
C03A C02Z Cl05 117.4(9) . . ?
C033 C030 C02X 121.5(12) . . ?
C02Y C031 C02L 117.9(10) . . ?
C030 C033 C02R 123.4(12) . . ?
C02L C034 C02V 120.7(11) . . ?
C02Z C036 C039 118.6(11) . . ?
C02Z C036 Cl04 122.5(9) . . ?
C039 C036 Cl04 118.8(10) . . ?
C039 C038 C03D 120.1(14) . . ?
C038 C039 C036 120.4(13) . . ?
C03D C03A C02Z 118.6(13) . . ?
C03A C03D C038 120.3(15) . . ?
C03N C03G C7 122(2) . . ?
C03Q C03I C03K 124(2) . . ?
C10 C03J C10 56(2) . 2_756 ?
N24 C03K C03Q 129(2) . 2_667 ?
N24 C03K C03I 124(2) . . ?
C03Q C03K C03I 107.5(17) 2_667 . ?
C03G C03N C03T 118(2) . . ?
C03G C03N N22 121.8(16) . . ?
C03T C03N N22 120.3(18) . . ?
C03I C03Q C03K 128(2) . 2_667 ?
C5 C03T C03N 115(3) . . ?
C17 Cl4 C18 46(2) . . ?

_refine_diff_density_max         3.390
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.218


# start Validation Reply Form
_vrf_PLAT201_DM_PcMnDMAP2SbF6_hept_0m_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         18 Report
RESPONSE: Highly disordered DMAP and DCB molecules on cell edge.
;
_vrf_PLAT316_DM_PcMnDMAP2SbF6_hept_0m_a 
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..       C03L Check 
RESPONSE: Methyls on DMAP are correctly modeled.
;
_vrf_PLAT601_DM_PcMnDMAP2SbF6_hept_0m_a 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        281 Ang**3
RESPONSE: solvent was not ordered enough to be modeled.
;
_vrf_PLAT220_DM_PcMnDMAP2SbF6_hept_0m_a 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE: Highly disordered DMAP and DCB molecules on cell edge.
;
_vrf_PLAT315_DM_PcMnDMAP2SbF6_hept_0m_a 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C2 Check 
RESPONSE: Highly disordered DMAP and DCB molecules on cell edge.
;
_vrf_PLAT934_DM_PcMnDMAP2SbF6_hept_0m_a 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check 
RESPONSE: Highly disordered DMAP and DCB molecules, some could not be modeled.
;
_vrf_PLAT971_DM_PcMnDMAP2SbF6_hept_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  4.01Ang From C034            3.40 eA-3  
RESPONSE: Carbon near region where solvent could not be modeled.
;
####################################################################### 
# 
# 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_KM_PcMnTHF2_SbF6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299520'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C44 H39 F6 Mn N8 O3 Sb'
_chemical_formula_moiety         'C44 H39 F6 Mn N8 O3 Sb'
_chemical_formula_weight         1018.52
_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                   8.58110(10)
_cell_length_b                   10.40450(10)
_cell_length_c                   23.5751(2)
_cell_angle_alpha                87.2870(10)
_cell_angle_beta                 81.7290(10)
_cell_angle_gamma                80.1210(10)
_cell_volume                     2051.50(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3665
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      66.69

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.123

_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             1026
_exptl_absorpt_coefficient_mu    8.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7096
_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            32711
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_theta_min         1.894
_diffrn_reflns_theta_max         68.365
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

#==========================================================================
# 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             7379
_reflns_number_gt                6530
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7379
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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)+(0.0513P)²+10.7570P] 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   geom

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
Sb1 Sb 0.16494(8) 0.78247(5) 0.77616(2) 0.0720(2) Uani 1 1 d . . . . .
F1' F -0.0513(16) 0.9029(13) 0.8001(6) 0.098(4) Uiso 0.462(9) 1 d . . P A 1
F2' F 0.0442(12) 0.6620(10) 0.8165(4) 0.070(3) Uiso 0.462(9) 1 d . . P A 1
F3' F 0.315(2) 0.6940(19) 0.7448(9) 0.140(6) Uiso 0.462(9) 1 d . . P A 1
F4' F 0.1829(15) 0.9448(11) 0.7315(5) 0.077(3) Uiso 0.462(9) 1 d . . P A 1
F4 F 0.0914(16) 0.9309(12) 0.7446(5) 0.099(4) Uiso 0.538(9) 1 d . . P A 2
F3 F 0.2966(12) 0.6230(10) 0.8088(5) 0.088(3) Uiso 0.538(9) 1 d . . P A 2
F2 F 0.3662(11) 0.7658(9) 0.7219(4) 0.074(3) Uiso 0.538(9) 1 d . . P A 2
F1 F 0.016(2) 0.7940(16) 0.8358(7) 0.144(6) Uiso 0.538(9) 1 d . . P A 2
Mn02 Mn 0.500000 0.500000 0.500000 0.0140(2) Uani 1 2 d S . P . .
Mn03 Mn 0.500000 0.500000 1.000000 0.0163(2) Uani 1 2 d S . P . .
O004 O 0.5903(4) 0.6455(3) 0.93327(13) 0.0233(7) Uani 1 1 d . . . . .
F5 F 0.0774(14) 0.7157(12) 0.7187(4) 0.210(6) Uani 1 1 d . . . . .
O005 O 0.3631(4) 0.6990(3) 0.53098(13) 0.0218(6) Uani 1 1 d . . . . .
N006 N 0.2963(4) 0.6192(3) 1.01494(15) 0.0182(7) Uani 1 1 d . . . . .
F6 F 0.2556(10) 0.8546(6) 0.8292(3) 0.147(4) Uani 1 1 d . . . . .
N007 N 0.5964(4) 0.4781(3) 0.57091(14) 0.0162(7) Uani 1 1 d . . . . .
N008 N 0.8259(4) 0.5867(3) 0.54313(15) 0.0171(7) Uani 1 1 d . . . . .
N009 N 0.6751(4) 0.5872(3) 0.46350(15) 0.0166(7) Uani 1 1 d . . . . .
O00A O -0.3797(5) 0.9955(4) 0.61101(16) 0.0404(9) Uani 1 1 d . . . . .
N00B N 0.5917(4) 0.6370(3) 0.36964(15) 0.0182(7) Uani 1 1 d . . . . .
N00C N 0.3554(4) 0.7507(3) 1.08890(15) 0.0199(7) Uani 1 1 d . . . . .
N00D N 0.1513(4) 0.5453(3) 0.94489(15) 0.0203(8) Uani 1 1 d . . . . .
N00E N 0.4168(4) 0.4159(3) 0.94074(15) 0.0190(7) Uani 1 1 d . . . . .
C00F C 0.7338(5) 0.5229(4) 0.57999(18) 0.0164(8) Uani 1 1 d . . . . .
C00G C 0.4632(5) 0.5802(4) 0.37865(18) 0.0177(8) Uani 1 1 d . . . . .
C00H C 0.1661(5) 0.6235(4) 0.98592(18) 0.0192(9) Uani 1 1 d . . . . .
C00I C 0.7973(5) 0.6172(4) 0.48975(18) 0.0159(8) Uani 1 1 d . . . . .
C00J C 0.2627(5) 0.7202(4) 1.05307(18) 0.0191(9) Uani 1 1 d . . . . .
C00K C 0.6856(5) 0.6419(4) 0.40892(17) 0.0155(8) Uani 1 1 d . . . . .
C00L C 0.2668(5) 0.4515(4) 0.92425(18) 0.0187(8) Uani 1 1 d . . . . .
C00M C 0.0449(5) 0.7317(4) 1.00650(19) 0.0207(9) Uani 1 1 d . . . . .
C00N C 0.6036(5) 0.7200(4) 1.13100(18) 0.0193(9) Uani 1 1 d . . . . .
C00O C 0.3617(5) 0.5722(4) 0.33555(18) 0.0192(9) Uani 1 1 d . . . . .
C00P C 0.1047(5) 0.7917(4) 1.04832(18) 0.0204(9) Uani 1 1 d . . . . .
C00Q C 0.8914(5) 0.6944(4) 0.45036(19) 0.0179(8) Uani 1 1 d . . . . .
C00R C 0.8205(5) 0.7106(4) 0.40000(18) 0.0173(8) Uani 1 1 d . . . . .
C00S C 0.5015(5) 0.6875(4) 1.09169(18) 0.0195(9) Uani 1 1 d . . . . .
C00T C 0.2386(5) 0.5080(4) 0.36119(18) 0.0184(8) Uani 1 1 d . . . . .
C00U C 1.0256(5) 0.7496(4) 0.4555(2) 0.0221(9) Uani 1 1 d . . . . .
H00U H 1.074071 0.738238 0.489604 0.027 Uiso 1 1 calc R U . . .
C00V C 0.7475(5) 0.6339(4) 1.12122(18) 0.0195(9) Uani 1 1 d . . . . .
C00W C 0.8723(6) 0.6406(5) 1.15173(19) 0.0244(9) Uani 1 1 d . . . . .
H00W H 0.969705 0.580805 1.145555 0.029 Uiso 1 1 calc R U . . .
C00X C 0.0154(5) 0.9010(4) 1.07704(19) 0.0229(9) Uani 1 1 d . . . . .
H00X H 0.055679 0.941606 1.105796 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.8817(5) 0.7836(4) 0.35334(19) 0.0212(9) Uani 1 1 d . . . . .
H00Y H 0.834094 0.794654 0.319084 0.025 Uiso 1 1 calc R U . . .
C00Z C 0.5791(6) 0.8166(4) 1.17191(18) 0.0224(9) Uani 1 1 d . . . . .
H00Z H 0.480373 0.874559 1.178974 0.027 Uiso 1 1 calc R U . . .
C010 C 1.0130(6) 0.8386(4) 0.3588(2) 0.0251(10) Uani 1 1 d . . . . .
H010 H 1.056043 0.889347 0.327759 0.030 Uiso 1 1 calc R U . . .
C011 C 0.7039(6) 0.8245(5) 1.20163(19) 0.0269(10) Uani 1 1 d . . . . .
H011 H 0.691301 0.889861 1.229496 0.032 Uiso 1 1 calc R U . . .
C012 C 0.1192(5) 0.4836(4) 0.33041(19) 0.0211(9) Uani 1 1 d . . . . .
H012 H 0.035955 0.438672 0.347392 0.025 Uiso 1 1 calc R U . . .
C013 C -0.1056(6) 0.7777(5) 0.9912(2) 0.0264(10) Uani 1 1 d . . . . .
H013 H -0.146479 0.736536 0.962788 0.032 Uiso 1 1 calc R U . . .
C014 C 0.1287(6) 0.5284(4) 0.2738(2) 0.0250(10) Uani 1 1 d . . . . .
H014 H 0.049928 0.513455 0.251510 0.030 Uiso 1 1 calc R U . . .
C015 C 1.0853(6) 0.8217(5) 0.4091(2) 0.0261(10) Uani 1 1 d . . . . .
H015 H 1.176839 0.860320 0.411210 0.031 Uiso 1 1 calc R U . . .
C016 C 0.8489(6) 0.7385(5) 1.1918(2) 0.0276(10) Uani 1 1 d . . . . .
H016 H 0.932908 0.747122 1.212796 0.033 Uiso 1 1 calc R U . . .
C017 C 0.3702(6) 0.6162(5) 0.27865(19) 0.0256(10) Uani 1 1 d . . . . .
H017 H 0.454542 0.659143 0.261116 0.031 Uiso 1 1 calc R U . . .
C018 C -0.1341(6) 0.9470(5) 1.0617(2) 0.0272(10) Uani 1 1 d . . . . .
H018 H -0.197656 1.021182 1.080196 0.033 Uiso 1 1 calc R U . . .
C019 C -0.1940(6) 0.8871(5) 1.0196(2) 0.0281(10) Uani 1 1 d . . . . .
H019 H -0.297069 0.921654 1.010035 0.034 Uiso 1 1 calc R U . . .
C01A C 0.2495(6) 0.5941(5) 0.24876(19) 0.0267(10) Uani 1 1 d . . . . .
H01A H 0.249771 0.624953 0.210170 0.032 Uiso 1 1 calc R U . . .
C01B C 0.4070(6) 0.8220(4) 0.5100(2) 0.0293(11) Uani 1 1 d . . . . .
H01B H 0.406759 0.831184 0.468003 0.035 Uiso 1 1 calc R U . . .
H01C H 0.514925 0.828692 0.518556 0.035 Uiso 1 1 calc R U . . .
C01C C 0.5051(6) 0.7769(5) 0.9265(2) 0.0319(11) Uani 1 1 d . . . . .
H01D H 0.502674 0.828387 0.960960 0.038 Uiso 1 1 calc R U . . .
H01E H 0.394044 0.775564 0.919898 0.038 Uiso 1 1 calc R U . . .
C01D C 0.2830(7) 0.9258(5) 0.5408(3) 0.0394(13) Uani 1 1 d . . . . .
H01F H 0.332745 0.998767 0.551274 0.047 Uiso 1 1 calc R U . . .
H01G H 0.199765 0.960450 0.516401 0.047 Uiso 1 1 calc R U . . .
C01E C 0.2774(7) 0.7180(5) 0.5882(2) 0.0364(12) Uani 1 1 d . . . . .
H01H H 0.350065 0.689904 0.617130 0.044 Uiso 1 1 calc R U . . .
H01I H 0.189296 0.666490 0.594542 0.044 Uiso 1 1 calc R U . . .
C01F C 0.6909(7) 0.6066(5) 0.8797(2) 0.0368(12) Uani 1 1 d . . . . .
H01J H 0.667798 0.523448 0.866801 0.044 Uiso 1 1 calc R U . . .
H01K H 0.805162 0.594753 0.884589 0.044 Uiso 1 1 calc R U . . .
C01G C -0.4614(7) 1.0364(6) 0.6659(3) 0.0427(14) Uani 1 1 d . . . . .
H01L H -0.571675 1.017111 0.670919 0.051 Uiso 1 1 calc R U . . .
H01M H -0.466807 1.131469 0.669622 0.051 Uiso 1 1 calc R U . . .
C01H C 0.5982(8) 0.8337(6) 0.8747(3) 0.0450(15) Uani 1 1 d . . . . .
H01N H 0.690626 0.868019 0.885215 0.054 Uiso 1 1 calc R U . . .
H01O H 0.529573 0.904230 0.855769 0.054 Uiso 1 1 calc R U . . .
C01J C 0.6521(8) 0.7152(6) 0.8365(2) 0.0485(15) Uani 1 1 d . . . . .
H01P H 0.565623 0.699293 0.815483 0.058 Uiso 1 1 calc R U . . .
H01Q H 0.747309 0.725915 0.808730 0.058 Uiso 1 1 calc R U . . .
C01K C -0.3705(8) 0.9635(6) 0.7099(3) 0.0473(15) Uani 1 1 d . . . . .
H01R H -0.443391 0.937608 0.743298 0.057 Uiso 1 1 calc R U . . .
H01S H -0.297655 1.016210 0.723155 0.057 Uiso 1 1 calc R U . . .
C01L C -0.2911(9) 0.8696(7) 0.6198(3) 0.0553(17) Uani 1 1 d . . . . .
H01T H -0.344701 0.802735 0.605734 0.066 Uiso 1 1 calc R U . . .
H02T H -0.182975 0.863134 0.597628 0.066 Uiso 1 1 calc R U . . .
C01M C 0.2137(10) 0.8581(6) 0.5929(3) 0.0576(19) Uani 1 1 d . . . . .
H01U H 0.243104 0.892409 0.627649 0.069 Uiso 1 1 calc R U . . .
H01V H 0.095748 0.872814 0.595802 0.069 Uiso 1 1 calc R U . . .
C01S C -0.2784(16) 0.8458(10) 0.6782(4) 0.127(6) Uani 1 1 d . . . . .
H01W H -0.222310 0.769749 0.694650 0.153 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
Sb1 F3' 1.561(19) . ?
Sb1 F4 1.741(12) . ?
Sb1 F1 1.753(17) . ?
Sb1 F6 1.817(5) . ?
Sb1 F5 1.856(7) . ?
Sb1 F2' 1.897(10) . ?
Sb1 F4' 1.965(12) . ?
Sb1 F2 1.983(10) . ?
Sb1 F3 2.027(10) . ?
Sb1 F1' 2.074(13) . ?
Mn02 N007 1.957(3) . ?
Mn02 N007 1.957(3) 2_666 ?
Mn02 N009 1.960(4) . ?
Mn02 N009 1.960(3) 2_666 ?
Mn02 O005 2.294(3) 2_666 ?
Mn02 O005 2.294(3) . ?
Mn03 N006 1.959(4) . ?
Mn03 N006 1.959(4) 2_667 ?
Mn03 N00E 1.961(4) . ?
Mn03 N00E 1.961(4) 2_667 ?
Mn03 O004 2.279(3) 2_667 ?
Mn03 O004 2.279(3) . ?
O004 C01C 1.449(5) . ?
O004 C01F 1.456(6) . ?
O005 C01B 1.441(6) . ?
O005 C01E 1.446(6) . ?
N006 C00J 1.381(6) . ?
N006 C00H 1.386(6) . ?
N007 C00G 1.381(5) 2_666 ?
N007 C00F 1.387(6) . ?
N008 C00F 1.322(6) . ?
N008 C00I 1.330(5) . ?
N009 C00I 1.377(6) . ?
N009 C00K 1.379(5) . ?
O00A C01L 1.420(8) . ?
O00A C01G 1.427(7) . ?
N00B C00K 1.320(6) . ?
N00B C00G 1.324(6) . ?
N00C C00S 1.322(6) . ?
N00C C00J 1.324(6) . ?
N00D C00L 1.321(6) . ?
N00D C00H 1.326(6) . ?
N00E C00S 1.377(5) 2_667 ?
N00E C00L 1.383(6) . ?
C00F C00T 1.452(6) 2_666 ?
C00G C00O 1.445(6) . ?
C00H C00M 1.445(6) . ?
C00I C00Q 1.448(6) . ?
C00J C00P 1.447(6) . ?
C00K C00R 1.447(6) . ?
C00L C00V 1.456(6) 2_667 ?
C00M C013 1.390(7) . ?
C00M C00P 1.393(6) . ?
C00N C00V 1.392(6) . ?
C00N C00Z 1.395(6) . ?
C00N C00S 1.451(6) . ?
C00O C017 1.392(6) . ?
C00O C00T 1.396(6) . ?
C00P C00X 1.401(6) . ?
C00Q C00U 1.394(6) . ?
C00Q C00R 1.401(6) . ?
C00R C00Y 1.397(6) . ?
C00T C012 1.401(6) . ?
C00U C015 1.385(7) . ?
C00V C00W 1.386(7) . ?
C00W C016 1.391(7) . ?
C00X C018 1.383(7) . ?
C00Y C010 1.372(7) . ?
C00Z C011 1.377(7) . ?
C010 C015 1.406(7) . ?
C011 C016 1.399(7) . ?
C012 C014 1.389(7) . ?
C013 C019 1.396(7) . ?
C014 C01A 1.386(7) . ?
C017 C01A 1.388(7) . ?
C018 C019 1.397(7) . ?
C01B C01D 1.511(7) . ?
C01C C01H 1.514(7) . ?
C01D C01M 1.487(8) . ?
C01E C01M 1.470(8) . ?
C01F C01J 1.510(8) . ?
C01G C01K 1.488(8) . ?
C01H C01J 1.528(9) . ?
C01K C01S 1.505(10) . ?
C01L C01S 1.404(11) . ?

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
F4 Sb1 F1 95.6(7) . . ?
F3' Sb1 F6 100.2(7) . . ?
F4 Sb1 F6 94.9(5) . . ?
F1 Sb1 F6 77.5(6) . . ?
F3' Sb1 F5 79.0(8) . . ?
F4 Sb1 F5 82.6(6) . . ?
F1 Sb1 F5 105.1(6) . . ?
F6 Sb1 F5 176.5(4) . . ?
F3' Sb1 F2' 103.8(8) . . ?
F6 Sb1 F2' 106.5(4) . . ?
F5 Sb1 F2' 77.0(4) . . ?
F3' Sb1 F4' 98.5(8) . . ?
F6 Sb1 F4' 85.4(4) . . ?
F5 Sb1 F4' 91.4(5) . . ?
F2' Sb1 F4' 152.1(5) . . ?
F4 Sb1 F2 91.4(5) . . ?
F1 Sb1 F2 167.1(6) . . ?
F6 Sb1 F2 91.2(4) . . ?
F5 Sb1 F2 86.4(4) . . ?
F4 Sb1 F3 167.6(5) . . ?
F1 Sb1 F3 93.1(6) . . ?
F6 Sb1 F3 78.4(4) . . ?
F5 Sb1 F3 103.6(5) . . ?
F2 Sb1 F3 78.5(4) . . ?
F3' Sb1 F1' 167.3(8) . . ?
F6 Sb1 F1' 90.7(4) . . ?
F5 Sb1 F1' 89.7(6) . . ?
F2' Sb1 F1' 79.0(5) . . ?
F4' Sb1 F1' 75.7(5) . . ?
N007 Mn02 N007 180.0 . 2_666 ?
N007 Mn02 N009 89.89(14) . . ?
N007 Mn02 N009 90.11(14) 2_666 . ?
N007 Mn02 N009 90.11(14) . 2_666 ?
N007 Mn02 N009 89.89(14) 2_666 2_666 ?
N009 Mn02 N009 180.0 . 2_666 ?
N007 Mn02 O005 90.99(13) . 2_666 ?
N007 Mn02 O005 89.01(13) 2_666 2_666 ?
N009 Mn02 O005 91.10(13) . 2_666 ?
N009 Mn02 O005 88.91(13) 2_666 2_666 ?
N007 Mn02 O005 89.01(13) . . ?
N007 Mn02 O005 90.99(13) 2_666 . ?
N009 Mn02 O005 88.90(13) . . ?
N009 Mn02 O005 91.09(13) 2_666 . ?
O005 Mn02 O005 180.0 2_666 . ?
N006 Mn03 N006 180.00(18) . 2_667 ?
N006 Mn03 N00E 90.02(15) . . ?
N006 Mn03 N00E 89.98(15) 2_667 . ?
N006 Mn03 N00E 89.98(15) . 2_667 ?
N006 Mn03 N00E 90.02(15) 2_667 2_667 ?
N00E Mn03 N00E 180.0 . 2_667 ?
N006 Mn03 O004 90.61(13) . 2_667 ?
N006 Mn03 O004 89.39(13) 2_667 2_667 ?
N00E Mn03 O004 89.85(14) . 2_667 ?
N00E Mn03 O004 90.15(13) 2_667 2_667 ?
N006 Mn03 O004 89.39(13) . . ?
N006 Mn03 O004 90.61(13) 2_667 . ?
N00E Mn03 O004 90.15(13) . . ?
N00E Mn03 O004 89.85(14) 2_667 . ?
O004 Mn03 O004 180.0 2_667 . ?
C01C O004 C01F 109.2(4) . . ?
C01C O004 Mn03 122.6(3) . . ?
C01F O004 Mn03 123.2(3) . . ?
C01B O005 C01E 107.8(4) . . ?
C01B O005 Mn02 123.8(3) . . ?
C01E O005 Mn02 122.7(3) . . ?
C00J N006 C00H 108.2(4) . . ?
C00J N006 Mn03 125.7(3) . . ?
C00H N006 Mn03 125.9(3) . . ?
C00G N007 C00F 107.9(3) 2_666 . ?
C00G N007 Mn02 126.1(3) 2_666 . ?
C00F N007 Mn02 125.9(3) . . ?
C00F N008 C00I 123.1(4) . . ?
C00I N009 C00K 108.6(3) . . ?
C00I N009 Mn02 126.0(3) . . ?
C00K N009 Mn02 125.0(3) . . ?
C01L O00A C01G 106.2(4) . . ?
C00K N00B C00G 123.3(4) . . ?
C00S N00C C00J 123.2(4) . . ?
C00L N00D C00H 123.1(4) . . ?
C00S N00E C00L 108.7(4) 2_667 . ?
C00S N00E Mn03 125.7(3) 2_667 . ?
C00L N00E Mn03 125.5(3) . . ?
N008 C00F N007 127.5(4) . . ?
N008 C00F C00T 123.6(4) . 2_666 ?
N007 C00F C00T 108.8(4) . 2_666 ?
N00B C00G N007 126.9(4) . 2_666 ?
N00B C00G C00O 123.7(4) . . ?
N007 C00G C00O 109.4(4) 2_666 . ?
N00D C00H N006 127.3(4) . . ?
N00D C00H C00M 123.9(4) . . ?
N006 C00H C00M 108.8(4) . . ?
N008 C00I N009 127.5(4) . . ?
N008 C00I C00Q 123.4(4) . . ?
N009 C00I C00Q 109.1(4) . . ?
N00C C00J N006 127.6(4) . . ?
N00C C00J C00P 123.5(4) . . ?
N006 C00J C00P 108.9(4) . . ?
N00B C00K N009 128.2(4) . . ?
N00B C00K C00R 123.1(4) . . ?
N009 C00K C00R 108.7(4) . . ?
N00D C00L N00E 128.0(4) . . ?
N00D C00L C00V 123.5(4) . 2_667 ?
N00E C00L C00V 108.4(4) . 2_667 ?
C013 C00M C00P 121.5(4) . . ?
C013 C00M C00H 131.4(4) . . ?
C00P C00M C00H 107.1(4) . . ?
C00V C00N C00Z 121.4(4) . . ?
C00V C00N C00S 107.1(4) . . ?
C00Z C00N C00S 131.5(4) . . ?
C017 C00O C00T 121.6(4) . . ?
C017 C00O C00G 131.5(4) . . ?
C00T C00O C00G 106.9(4) . . ?
C00M C00P C00X 121.4(4) . . ?
C00M C00P C00J 107.0(4) . . ?
C00X C00P C00J 131.6(4) . . ?
C00U C00Q C00R 121.3(4) . . ?
C00U C00Q C00I 132.2(4) . . ?
C00R C00Q C00I 106.5(4) . . ?
C00Y C00R C00Q 120.9(4) . . ?
C00Y C00R C00K 132.0(4) . . ?
C00Q C00R C00K 107.1(4) . . ?
N00C C00S N00E 127.8(4) . 2_667 ?
N00C C00S C00N 123.5(4) . . ?
N00E C00S C00N 108.7(4) 2_667 . ?
C00O C00T C012 121.2(4) . . ?
C00O C00T C00F 106.9(4) . 2_666 ?
C012 C00T C00F 131.8(4) . 2_666 ?
C015 C00U C00Q 117.4(4) . . ?
C00W C00V C00N 121.4(4) . . ?
C00W C00V C00L 131.6(4) . 2_667 ?
C00N C00V C00L 106.9(4) . 2_667 ?
C00V C00W C016 117.2(4) . . ?
C018 C00X C00P 117.0(4) . . ?
C010 C00Y C00R 117.7(4) . . ?
C011 C00Z C00N 117.2(4) . . ?
C00Y C010 C015 121.6(4) . . ?
C00Z C011 C016 121.6(4) . . ?
C014 C012 C00T 116.5(4) . . ?
C00M C013 C019 117.0(5) . . ?
C01A C014 C012 122.1(4) . . ?
C00U C015 C010 121.2(4) . . ?
C00W C016 C011 121.2(5) . . ?
C01A C017 C00O 116.8(4) . . ?
C00X C018 C019 121.6(4) . . ?
C013 C019 C018 121.4(4) . . ?
C014 C01A C017 121.7(4) . . ?
O005 C01B C01D 105.8(4) . . ?
O004 C01C C01H 104.8(4) . . ?
C01M C01D C01B 104.7(4) . . ?
O005 C01E C01M 106.8(4) . . ?
O004 C01F C01J 106.3(4) . . ?
O00A C01G C01K 107.4(5) . . ?
C01C C01H C01J 101.9(5) . . ?
C01F C01J C01H 102.2(5) . . ?
C01G C01K C01S 103.0(6) . . ?
C01S C01L O00A 110.6(5) . . ?
C01E C01M C01D 107.9(5) . . ?
C01L C01S C01K 107.1(6) . . ?

_refine_diff_density_max         1.762
_refine_diff_density_min         -2.968
_refine_diff_density_rms         0.103


# start Validation Reply Form
_vrf_PLAT972_KM_PcMnTHF2_SbF6_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Sb1            -2.65 eA-3  
RESPONSE: dissordered SbF6.
;
####################################################################### 
# 
# 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_Kyle_PcMnMeIm_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299521'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C48 H40 Cl0 F6 Mn N16 Sb'
_chemical_formula_moiety         'C48 H40 Cl0 F6 Mn N16 Sb'
_chemical_formula_weight         1131.65
_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                   8.7345(2)
_cell_length_b                   9.3932(2)
_cell_length_c                   15.3182(2)
_cell_angle_alpha                85.4520(10)
_cell_angle_beta                 89.3170(10)
_cell_angle_gamma                70.5600(10)
_cell_volume                     1181.26(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      66.67

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.128

_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             570
_exptl_absorpt_coefficient_mu    7.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5542
_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            18116
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_theta_min         2.894
_diffrn_reflns_theta_max         66.664
_diffrn_reflns_theta_full        66.664
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

#==========================================================================
# 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             4089
_reflns_number_gt                3944
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4089
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0706
_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


_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.7512P] 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   geom

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'
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
Sb01 Sb 0.000000 1.000000 1.000000 0.03140(9) Uani 1 2 d S . P . .
N1 N 0.4944(3) 0.5085(2) 0.84746(13) 0.0355(5) Uani 1 1 d . . . . .
Mn02 Mn 0.500000 0.500000 0.500000 0.01239(10) Uani 1 2 d S . P . .
N2 N 0.6345(2) 0.5855(2) 0.94117(12) 0.0314(4) Uani 1 1 d . . . . .
N003 N 0.65778(18) 0.52974(17) 0.58084(10) 0.0150(3) Uani 1 1 d . . . . .
N004 N 0.67641(18) 0.34501(17) 0.44504(10) 0.0150(3) Uani 1 1 d . . . . .
N005 N 0.90542(19) 0.34467(17) 0.53295(10) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.7687(4) 0.5813(4) 0.9990(2) 0.0444(8) Uani 0.930(5) 1 d . . P A 1
H01A H 0.858770 0.486443 0.994223 0.067 Uiso 0.930(5) 1 calc R U P A 1
H01B H 0.731649 0.587403 1.059684 0.067 Uiso 0.930(5) 1 calc R U P A 1
H01C H 0.805424 0.667225 0.981833 0.067 Uiso 0.930(5) 1 calc R U P A 1
C2 C 0.6300(4) 0.4736(3) 0.89254(17) 0.0333(7) Uani 0.930(5) 1 d . . P A 1
H2 H 0.715835 0.379720 0.891122 0.040 Uiso 0.930(5) 1 calc R U P A 1
C3 C 0.4066(4) 0.6524(3) 0.86997(17) 0.0324(6) Uani 0.930(5) 1 d . . P A 1
H3 H 0.301134 0.709995 0.847922 0.039 Uiso 0.930(5) 1 calc R U P A 1
C4 C 0.4917(3) 0.7001(3) 0.92780(16) 0.0319(6) Uani 0.930(5) 1 d . . P A 1
H4 H 0.458219 0.794234 0.953526 0.038 Uiso 0.930(5) 1 calc R U P A 1
C5 C 0.489(6) 0.605(5) 0.878(3) 0.032(10) Uiso 0.070(5) 1 d . . P A 2
H5 H 0.401140 0.697670 0.868605 0.039 Uiso 0.070(5) 1 calc R U P A 2
C6 C 0.675(5) 0.394(5) 0.865(3) 0.038(9) Uiso 0.070(5) 1 d . . P A 2
H6 H 0.724808 0.299772 0.840494 0.046 Uiso 0.070(5) 1 calc R U P A 2
C7 C 0.740(5) 0.462(4) 0.921(3) 0.041(9) Uiso 0.070(5) 1 d . . P A 2
H7 H 0.849061 0.423024 0.942499 0.049 Uiso 0.070(5) 1 calc R U P A 2
C8 C 0.615(5) 0.731(5) 0.982(3) 0.050(11) Uiso 0.070(5) 1 d . . P A 2
H8A H 0.499923 0.792104 0.982974 0.060 Uiso 0.070(5) 1 calc R U P A 2
H8B H 0.673722 0.788378 0.946759 0.060 Uiso 0.070(5) 1 calc R U P A 2
H8C H 0.660016 0.708912 1.041497 0.060 Uiso 0.070(5) 1 calc R U P A 2
N006 N 0.53301(19) 0.68481(17) 0.40360(11) 0.0177(3) Uani 1 1 d . . . . .
N007 N 0.47879(19) 0.72785(17) 0.66326(10) 0.0156(3) Uani 1 1 d . . . . .
F008 F -0.1690(2) 1.0739(2) 0.91752(12) 0.0688(5) Uani 1 1 d . . . . .
N009 N 0.5367(2) 0.82287(19) 0.28137(11) 0.0221(4) Uani 1 1 d . . . . .
F00A F -0.0300(3) 1.1974(2) 1.02778(14) 0.0692(5) Uani 1 1 d . . . . .
F00B F 0.1491(2) 1.0146(2) 0.91446(12) 0.0646(5) Uani 1 1 d . . . . .
C00C C 0.8371(2) 0.2959(2) 0.47016(12) 0.0152(4) Uani 1 1 d . . . . .
C00D C 0.3423(2) 0.7370(2) 0.62239(12) 0.0148(4) Uani 1 1 d . . . . .
C00E C 0.8225(2) 0.4517(2) 0.58320(12) 0.0153(4) Uani 1 1 d . . . . .
C00F C 0.6231(2) 0.6317(2) 0.64430(12) 0.0151(4) Uani 1 1 d . . . . .
C00H C 0.5216(2) 0.6927(2) 0.31736(13) 0.0186(4) Uani 1 1 d . . . . .
H00H H 0.505059 0.616764 0.285009 0.022 Uiso 1 1 calc R U . . .
C00J C 0.0731(2) 0.8235(2) 0.58365(12) 0.0165(4) Uani 1 1 d . . . . .
C00K C 0.8967(2) 0.5051(2) 0.65212(12) 0.0162(4) Uani 1 1 d . . . . .
C00L C 0.1354(2) 0.9488(2) 0.70496(13) 0.0195(4) Uani 1 1 d . . . . .
H00L H 0.210212 0.959075 0.746508 0.023 Uiso 1 1 calc R U . . .
C00M C 0.1843(2) 0.8432(2) 0.64245(12) 0.0162(4) Uani 1 1 d . . . . .
C00N C 0.7725(2) 0.6177(2) 0.68997(12) 0.0160(4) Uani 1 1 d . . . . .
C00O C -0.0268(3) 1.0381(2) 0.70393(14) 0.0234(4) Uani 1 1 d . . . . .
H00O H -0.064005 1.112272 0.745114 0.028 Uiso 1 1 calc R U . . .
C00P C 1.0566(2) 0.4621(2) 0.68186(13) 0.0210(4) Uani 1 1 d . . . . .
H00P H 1.140606 0.384576 0.656456 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.5567(2) 0.8163(2) 0.42344(14) 0.0229(4) Uani 1 1 d . . . . .
H00Q H 0.569990 0.842515 0.480834 0.027 Uiso 1 1 calc R U . . .
C00R C 0.5581(3) 0.9029(2) 0.34841(15) 0.0255(4) Uani 1 1 d . . . . .
H00R H 0.571316 0.999622 0.343389 0.031 Uiso 1 1 calc R U . . .
C00S C -0.0899(2) 0.9134(2) 0.58311(13) 0.0204(4) Uani 1 1 d . . . . .
H00S H -0.165721 0.901129 0.542938 0.024 Uiso 1 1 calc R U . . .
C00T C 0.8050(2) 0.6925(2) 0.75885(13) 0.0201(4) Uani 1 1 d . . . . .
H00T H 0.720852 0.769122 0.784817 0.024 Uiso 1 1 calc R U . . .
C00U C -0.1368(3) 1.0212(2) 0.64338(14) 0.0245(4) Uani 1 1 d . . . . .
H00U H -0.246804 1.085577 0.643691 0.029 Uiso 1 1 calc R U . . .
C00V C 1.0886(2) 0.5372(2) 0.75021(13) 0.0238(4) Uani 1 1 d . . . . .
H00V H 1.196737 0.511061 0.771820 0.029 Uiso 1 1 calc R U . . .
C00W C 0.9642(3) 0.6509(2) 0.78795(13) 0.0240(4) Uani 1 1 d . . . . .
H00W H 0.989931 0.700485 0.834533 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.5291(4) 0.8690(3) 0.18738(16) 0.0409(6) Uani 1 1 d . . . . .
H00A H 0.515929 0.788501 0.154394 0.061 Uiso 1 1 calc R U . . .
H00B H 0.629721 0.887299 0.170000 0.061 Uiso 1 1 calc R U . . .
H00C H 0.436600 0.962061 0.174928 0.061 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
Sb01 F008 1.8654(17) . ?
Sb01 F008 1.8654(17) 2_577 ?
Sb01 F00B 1.8658(17) . ?
Sb01 F00B 1.8658(17) 2_577 ?
Sb01 F00A 1.8676(17) . ?
Sb01 F00A 1.8676(17) 2_577 ?
N1 C5 1.04(4) . ?
N1 C2 1.309(4) . ?
N1 C3 1.383(4) . ?
N1 C6 1.60(4) . ?
Mn02 N003 1.9653(15) 2_666 ?
Mn02 N003 1.9654(15) . ?
Mn02 N004 1.9679(15) 2_666 ?
Mn02 N004 1.9679(15) . ?
Mn02 N006 2.2790(16) . ?
Mn02 N006 2.2790(16) 2_666 ?
N2 C7 1.28(4) . ?
N2 C2 1.346(3) . ?
N2 C4 1.354(3) . ?
N2 C1 1.467(3) . ?
N2 C8 1.51(4) . ?
N2 C5 1.56(5) . ?
N003 C00F 1.379(2) . ?
N003 C00E 1.380(2) . ?
N004 C00C 1.373(2) . ?
N004 C00D 1.379(2) 2_666 ?
N005 C00E 1.324(2) . ?
N005 C00C 1.325(2) . ?
C3 C4 1.356(4) . ?
C6 C7 1.35(6) . ?
N006 C00H 1.320(3) . ?
N006 C00Q 1.376(3) . ?
N007 C00D 1.327(2) . ?
N007 C00F 1.328(2) . ?
N009 C00H 1.347(3) . ?
N009 C00R 1.370(3) . ?
N009 C00Y 1.466(3) . ?
C00C C00J 1.448(3) 2_666 ?
C00D C00M 1.455(3) . ?
C00E C00K 1.450(3) . ?
C00F C00N 1.450(3) . ?
C00J C00S 1.392(3) . ?
C00J C00M 1.399(3) . ?
C00K C00P 1.390(3) . ?
C00K C00N 1.397(3) . ?
C00L C00O 1.386(3) . ?
C00L C00M 1.394(3) . ?
C00N C00T 1.394(3) . ?
C00O C00U 1.398(3) . ?
C00P C00V 1.388(3) . ?
C00Q C00R 1.357(3) . ?
C00S C00U 1.382(3) . ?
C00T C00W 1.382(3) . ?
C00V C00W 1.402(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
F008 Sb01 F008 180.0 . 2_577 ?
F008 Sb01 F00B 90.33(9) . . ?
F008 Sb01 F00B 89.67(9) 2_577 . ?
F008 Sb01 F00B 89.67(9) . 2_577 ?
F008 Sb01 F00B 90.33(9) 2_577 2_577 ?
F00B Sb01 F00B 180.00(13) . 2_577 ?
F008 Sb01 F00A 90.02(9) . . ?
F008 Sb01 F00A 89.99(9) 2_577 . ?
F00B Sb01 F00A 90.49(9) . . ?
F00B Sb01 F00A 89.51(9) 2_577 . ?
F008 Sb01 F00A 89.99(10) . 2_577 ?
F008 Sb01 F00A 90.01(9) 2_577 2_577 ?
F00B Sb01 F00A 89.51(9) . 2_577 ?
F00B Sb01 F00A 90.49(9) 2_577 2_577 ?
F00A Sb01 F00A 180.00(13) . 2_577 ?
C2 N1 C3 103.8(2) . . ?
C5 N1 C6 106(3) . . ?
N003 Mn02 N003 180.0 2_666 . ?
N003 Mn02 N004 90.04(6) 2_666 2_666 ?
N003 Mn02 N004 89.96(6) . 2_666 ?
N003 Mn02 N004 89.96(6) 2_666 . ?
N003 Mn02 N004 90.04(6) . . ?
N004 Mn02 N004 180.0 2_666 . ?
N003 Mn02 N006 89.93(6) 2_666 . ?
N003 Mn02 N006 90.07(6) . . ?
N004 Mn02 N006 89.17(6) 2_666 . ?
N004 Mn02 N006 90.83(6) . . ?
N003 Mn02 N006 90.07(6) 2_666 2_666 ?
N003 Mn02 N006 89.93(6) . 2_666 ?
N004 Mn02 N006 90.83(6) 2_666 2_666 ?
N004 Mn02 N006 89.17(6) . 2_666 ?
N006 Mn02 N006 180.0 . 2_666 ?
C2 N2 C4 107.4(2) . . ?
C2 N2 C1 125.9(2) . . ?
C4 N2 C1 126.8(2) . . ?
C7 N2 C8 143(3) . . ?
C7 N2 C5 103(3) . . ?
C8 N2 C5 111(2) . . ?
C00F N003 C00E 108.62(15) . . ?
C00F N003 Mn02 125.98(12) . . ?
C00E N003 Mn02 125.40(12) . . ?
C00C N004 C00D 108.80(15) . 2_666 ?
C00C N004 Mn02 125.62(12) . . ?
C00D N004 Mn02 125.52(12) 2_666 . ?
C00E N005 C00C 123.17(16) . . ?
N1 C2 N2 112.5(2) . . ?
C4 C3 N1 110.7(3) . . ?
N2 C4 C3 105.5(2) . . ?
N1 C5 N2 115(4) . . ?
C7 C6 N1 104(4) . . ?
N2 C7 C6 110(4) . . ?
C00H N006 C00Q 105.88(16) . . ?
C00H N006 Mn02 126.93(13) . . ?
C00Q N006 Mn02 127.03(13) . . ?
C00D N007 C00F 123.25(16) . . ?
C00H N009 C00R 107.46(17) . . ?
C00H N009 C00Y 125.50(19) . . ?
C00R N009 C00Y 127.03(18) . . ?
N005 C00C N004 127.82(17) . . ?
N005 C00C C00J 123.32(17) . 2_666 ?
N004 C00C C00J 108.86(16) . 2_666 ?
N007 C00D N004 127.88(16) . 2_666 ?
N007 C00D C00M 123.37(16) . . ?
N004 C00D C00M 108.74(16) 2_666 . ?
N005 C00E N003 127.91(17) . . ?
N005 C00E C00K 123.34(17) . . ?
N003 C00E C00K 108.74(15) . . ?
N007 C00F N003 127.39(16) . . ?
N007 C00F C00N 123.80(16) . . ?
N003 C00F C00N 108.80(15) . . ?
N006 C00H N009 110.97(17) . . ?
C00S C00J C00M 121.02(18) . . ?
C00S C00J C00C 131.85(18) . 2_666 ?
C00M C00J C00C 107.10(16) . 2_666 ?
C00P C00K C00N 121.61(17) . . ?
C00P C00K C00E 131.47(18) . . ?
C00N C00K C00E 106.92(16) . . ?
C00O C00L C00M 117.16(18) . . ?
C00L C00M C00J 121.47(17) . . ?
C00L C00M C00D 132.04(18) . . ?
C00J C00M C00D 106.49(16) . . ?
C00T C00N C00K 120.97(18) . . ?
C00T C00N C00F 132.12(18) . . ?
C00K C00N C00F 106.91(16) . . ?
C00L C00O C00U 121.20(18) . . ?
C00V C00P C00K 117.24(18) . . ?
C00R C00Q N006 109.51(18) . . ?
C00Q C00R N009 106.17(17) . . ?
C00U C00S C00J 117.28(19) . . ?
C00W C00T C00N 117.50(18) . . ?
C00S C00U C00O 121.81(19) . . ?
C00P C00V C00W 121.24(19) . . ?
C00T C00W C00V 121.44(18) . . ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_Kyle_PcMnIm2blue_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299524'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C84 H52 Cl4 Mn2 N20 O1'
_chemical_formula_moiety         'C84 H52 Cl4 Mn2 N20 O1'
_chemical_formula_weight         1609.14
_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                   10.2034(3)
_cell_length_b                   13.0541(4)
_cell_length_c                   13.5633(4)
_cell_angle_alpha                91.015(2)
_cell_angle_beta                 109.836(2)
_cell_angle_gamma                91.205(2)
_cell_volume                     1698.42(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      66.75

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.073

_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             822
_exptl_absorpt_coefficient_mu    5.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7944
_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            15081
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_theta_min         3.387
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_full        66.748
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

#==========================================================================
# 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             5844
_reflns_number_gt                5530
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5844
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_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)+(0.0592P)²+0.5191P] 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   geom

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'
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
Mn1 Mn 0.54871(2) 0.51796(2) 0.89162(2) 0.01390(10) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 1.000000 0.0158(3) Uani 1 2 d S . P . .
Cl1 Cl 0.18209(6) 0.01932(5) 0.44015(6) 0.05268(18) Uani 1 1 d . . . . .
N1 N 0.86463(15) 0.44589(11) 1.04868(11) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.77529(18) 0.37458(13) 0.98963(13) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.64728(15) 0.38810(11) 0.91625(11) 0.0166(3) Uani 1 1 d . . . . .
Cl2 Cl 0.27726(7) 0.10395(5) 0.25602(5) 0.05408(18) Uani 1 1 d . . . . .
C2 C 0.80479(19) 0.26552(13) 0.99620(14) 0.0183(4) Uani 1 1 d . . . . .
N3 N 0.46621(16) 0.27273(11) 0.80374(11) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.91581(19) 0.21050(14) 1.05957(14) 0.0214(4) Uani 1 1 d . . . . .
H3 H 0.993410 0.244162 1.110663 0.026 Uiso 1 1 calc R U . . .
N4 N 0.38382(15) 0.44689(11) 0.78973(11) 0.0168(3) Uani 1 1 d . . . . .
C4 C 0.9093(2) 0.10452(14) 1.04558(15) 0.0240(4) Uani 1 1 d . . . . .
H4 H 0.982950 0.064951 1.088756 0.029 Uiso 1 1 calc R U . . .
N5 N 0.23526(15) 0.59159(11) 0.72510(11) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.7960(2) 0.05503(14) 0.96885(15) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.794631 -0.017423 0.960355 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6856(2) 0.11016(14) 0.90505(14) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.609591 0.076883 0.852154 0.026 Uiso 1 1 calc R U . . .
N6 N 0.45444(15) 0.64944(11) 0.85529(11) 0.0169(3) Uani 1 1 d . . . . .
N7 N 0.63662(16) 0.76498(11) 0.96731(11) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.69054(19) 0.21579(13) 0.92142(13) 0.0182(3) Uani 1 1 d . . . . .
C8 C 0.59109(18) 0.29442(13) 0.87389(13) 0.0173(3) Uani 1 1 d . . . . .
N8 N 0.71821(15) 0.59090(11) 0.98234(11) 0.0165(3) Uani 1 1 d . . . . .
N9 N 0.62198(16) 0.54026(11) 0.76462(11) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.37152(19) 0.34378(13) 0.76568(13) 0.0172(3) Uani 1 1 d . . . . .
C15 C 0.16684(18) 0.41357(13) 0.66592(13) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.17023(19) 0.22952(14) 0.63766(14) 0.0205(4) Uani 1 1 d . . . . .
H11 H 0.216046 0.166136 0.652803 0.025 Uiso 1 1 calc R U . . .
C13 C -0.0317(2) 0.32751(15) 0.54361(14) 0.0232(4) Uani 1 1 d . . . . .
H13 H -0.122941 0.328921 0.493332 0.028 Uiso 1 1 calc R U . . .
C010 C 0.7153(2) 0.61029(14) 0.76056(15) 0.0238(4) Uani 1 1 d . . . . .
H010 H 0.756888 0.660519 0.814290 0.029 Uiso 1 1 calc R U . . .
C10 C 0.23542(19) 0.32074(13) 0.68773(13) 0.0180(3) Uani 1 1 d . . . . .
N10 N 0.74438(17) 0.60196(12) 0.67167(13) 0.0247(3) Uani 1 1 d . . . . .
C12 C 0.0366(2) 0.23426(14) 0.56520(14) 0.0234(4) Uani 1 1 d . . . . .
H12 H -0.009273 0.173309 0.529638 0.028 Uiso 1 1 calc R U . . .
C19 C 0.18460(19) 0.82903(14) 0.71457(14) 0.0218(4) Uani 1 1 d . . . . .
H19 H 0.105101 0.796199 0.664635 0.026 Uiso 1 1 calc R U . . .
C14 C 0.03207(19) 0.41787(14) 0.59466(14) 0.0205(4) Uani 1 1 d . . . . .
H14 H -0.015065 0.480832 0.581262 0.025 Uiso 1 1 calc R U . . .
C16 C 0.26352(18) 0.49206(13) 0.73010(13) 0.0171(3) Uani 1 1 d . . . . .
C17 C 0.32443(18) 0.66324(13) 0.78269(13) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.29622(19) 0.77249(13) 0.77638(13) 0.0185(3) Uani 1 1 d . . . . .
C01C C 0.5904(2) 0.48381(16) 0.67227(15) 0.0291(4) Uani 1 1 d . . . . .
H01C H 0.525652 0.427432 0.651976 0.035 Uiso 1 1 calc R U . . .
C01D C 0.6656(2) 0.52091(17) 0.61482(16) 0.0315(4) Uani 1 1 d . . . . .
H01D H 0.664062 0.495700 0.548288 0.038 Uiso 1 1 calc R U . . .
C01H C 0.8495(3) 0.66256(17) 0.6448(2) 0.0384(5) Uani 1 1 d . . . . .
H01E H 0.823795 0.664410 0.568345 0.058 Uiso 1 1 calc R U . . .
H01G H 0.940558 0.631233 0.674550 0.058 Uiso 1 1 calc R U . . .
H01H H 0.854487 0.732544 0.673430 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1940(2) 0.93471(14) 0.72873(16) 0.0256(4) Uani 1 1 d . . . . .
H20 H 0.120205 0.974835 0.686699 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3098(2) 0.98399(14) 0.80353(16) 0.0250(4) Uani 1 1 d . . . . .
H21 H 0.312670 1.056505 0.811839 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4198(2) 0.92794(13) 0.86528(14) 0.0213(4) Uani 1 1 d . . . . .
H22 H 0.497917 0.960711 0.916694 0.026 Uiso 1 1 calc R U . . .
C23 C 0.41230(18) 0.82179(13) 0.84962(13) 0.0181(3) Uani 1 1 d . . . . .
C24 C 0.51114(18) 0.74294(13) 0.89719(13) 0.0172(3) Uani 1 1 d . . . . .
C25 C 0.72998(18) 0.69379(13) 1.00693(13) 0.0172(3) Uani 1 1 d . . . . .
C26 C 0.86559(18) 0.71644(13) 1.08603(13) 0.0171(3) Uani 1 1 d . . . . .
C27 C 0.92974(19) 0.80771(14) 1.13648(14) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.884383 0.871250 1.121056 0.025 Uiso 1 1 calc R U . . .
C28 C 1.0624(2) 0.80177(14) 1.21005(14) 0.0232(4) Uani 1 1 d . . . . .
H28 H 1.108934 0.862490 1.245719 0.028 Uiso 1 1 calc R U . . .
C29 C 1.1291(2) 0.70808(15) 1.23277(14) 0.0234(4) Uani 1 1 d . . . . .
H29 H 1.220092 0.706525 1.283395 0.028 Uiso 1 1 calc R U . . .
C30 C 1.06500(19) 0.61751(14) 1.18285(14) 0.0201(4) Uani 1 1 d . . . . .
H30 H 1.110095 0.553895 1.198519 0.024 Uiso 1 1 calc R U . . .
C31 C 0.93257(18) 0.62341(13) 1.10921(13) 0.0171(3) Uani 1 1 d . . . . .
C32 C 0.83654(18) 0.54500(13) 1.04361(13) 0.0163(3) Uani 1 1 d . . . . .
C33 C 0.3398(2) 0.08594(17) 0.46625(18) 0.0343(5) Uani 1 1 d . . . . .
C34 C 0.4251(2) 0.09987(18) 0.56941(18) 0.0361(5) Uani 1 1 d . . . . .
H34 H 0.398696 0.071410 0.624129 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5484(3) 0.1552(2) 0.59241(19) 0.0432(6) Uani 1 1 d . . . . .
H35 H 0.607137 0.165952 0.663240 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5869(3) 0.1954(2) 0.5118(2) 0.0473(6) Uani 1 1 d . . . . .
H36 H 0.672086 0.233778 0.528077 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5038(3) 0.1804(2) 0.4091(2) 0.0467(6) Uani 1 1 d . . . . .
H37 H 0.531312 0.207853 0.354506 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3786(2) 0.12466(17) 0.38560(17) 0.0363(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.7222(2) . ?
Mn1 N8 1.9639(15) . ?
Mn1 N2 1.9648(14) . ?
Mn1 N6 1.9727(15) . ?
Mn1 N4 1.9779(15) . ?
Mn1 N9 2.1198(15) . ?
Cl1 C33 1.737(2) . ?
N1 C32 1.329(2) . ?
N1 C1 1.335(2) . ?
C1 N2 1.364(2) . ?
C1 C2 1.459(2) . ?
N2 C8 1.370(2) . ?
Cl2 C38 1.723(2) . ?
C2 C3 1.390(3) . ?
C2 C7 1.397(3) . ?
N3 C8 1.327(2) . ?
N3 C9 1.333(2) . ?
C3 C4 1.390(3) . ?
N4 C16 1.372(2) . ?
N4 C9 1.372(2) . ?
C4 C5 1.402(3) . ?
N5 C17 1.330(2) . ?
N5 C16 1.335(2) . ?
C5 C6 1.389(3) . ?
C6 C7 1.390(3) . ?
N6 C24 1.368(2) . ?
N6 C17 1.375(2) . ?
N7 C25 1.329(2) . ?
N7 C24 1.332(2) . ?
C7 C8 1.457(2) . ?
N8 C32 1.369(2) . ?
N8 C25 1.371(2) . ?
N9 C010 1.322(2) . ?
N9 C01C 1.378(2) . ?
C9 C10 1.453(3) . ?
C15 C14 1.390(3) . ?
C15 C10 1.398(3) . ?
C15 C16 1.457(2) . ?
C11 C12 1.387(3) . ?
C11 C10 1.398(3) . ?
C13 C14 1.388(3) . ?
C13 C12 1.401(3) . ?
C010 N10 1.339(3) . ?
N10 C01D 1.369(3) . ?
N10 C01H 1.466(3) . ?
C19 C20 1.386(3) . ?
C19 C18 1.398(3) . ?
C17 C18 1.459(2) . ?
C18 C23 1.397(3) . ?
C01C C01D 1.355(3) . ?
C20 C21 1.404(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.456(2) . ?
C25 C26 1.455(2) . ?
C26 C31 1.394(3) . ?
C26 C27 1.397(3) . ?
C27 C28 1.387(3) . ?
C28 C29 1.400(3) . ?
C29 C30 1.387(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.461(2) . ?
C33 C34 1.380(3) . ?
C33 C38 1.383(3) . ?
C34 C35 1.375(3) . ?
C35 C36 1.388(4) . ?
C36 C37 1.371(4) . ?
C37 C38 1.392(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 N8 88.82(4) . . ?
O1 Mn1 N2 90.41(4) . . ?
N8 Mn1 N2 90.10(6) . . ?
O1 Mn1 N6 94.82(4) . . ?
N8 Mn1 N6 90.25(6) . . ?
N2 Mn1 N6 174.77(6) . . ?
O1 Mn1 N4 96.26(4) . . ?
N8 Mn1 N4 174.92(6) . . ?
N2 Mn1 N4 89.93(6) . . ?
N6 Mn1 N4 89.26(6) . . ?
O1 Mn1 N9 176.38(4) . . ?
N8 Mn1 N9 87.98(6) . . ?
N2 Mn1 N9 87.89(6) . . ?
N6 Mn1 N9 86.90(6) . . ?
N4 Mn1 N9 86.95(6) . . ?
Mn1 O1 Mn1 180.0 2_667 . ?
C32 N1 C1 122.41(15) . . ?
N1 C1 N2 128.13(15) . . ?
N1 C1 C2 122.58(16) . . ?
N2 C1 C2 109.29(15) . . ?
C1 N2 C8 108.90(14) . . ?
C1 N2 Mn1 125.04(11) . . ?
C8 N2 Mn1 125.45(12) . . ?
C3 C2 C7 121.03(16) . . ?
C3 C2 C1 132.83(17) . . ?
C7 C2 C1 106.13(15) . . ?
C8 N3 C9 122.74(15) . . ?
C4 C3 C2 117.70(17) . . ?
C16 N4 C9 108.43(14) . . ?
C16 N4 Mn1 126.04(12) . . ?
C9 N4 Mn1 125.52(12) . . ?
C3 C4 C5 121.13(17) . . ?
C17 N5 C16 122.79(16) . . ?
C6 C5 C4 121.10(17) . . ?
C5 C6 C7 117.57(17) . . ?
C24 N6 C17 108.82(14) . . ?
C24 N6 Mn1 124.75(12) . . ?
C17 N6 Mn1 126.40(12) . . ?
C25 N7 C24 122.62(15) . . ?
C6 C7 C2 121.41(17) . . ?
C6 C7 C8 131.77(17) . . ?
C2 C7 C8 106.81(15) . . ?
N3 C8 N2 128.44(16) . . ?
N3 C8 C7 122.72(16) . . ?
N2 C8 C7 108.81(15) . . ?
C32 N8 C25 108.70(14) . . ?
C32 N8 Mn1 125.07(11) . . ?
C25 N8 Mn1 125.53(12) . . ?
C010 N9 C01C 105.04(15) . . ?
C010 N9 Mn1 126.13(13) . . ?
C01C N9 Mn1 128.75(13) . . ?
N3 C9 N4 127.74(16) . . ?
N3 C9 C10 122.98(16) . . ?
N4 C9 C10 109.27(15) . . ?
C14 C15 C10 121.17(16) . . ?
C14 C15 C16 132.39(17) . . ?
C10 C15 C16 106.43(15) . . ?
C12 C11 C10 118.04(17) . . ?
C14 C13 C12 120.93(17) . . ?
N9 C010 N10 111.91(17) . . ?
C11 C10 C15 120.69(17) . . ?
C11 C10 C9 132.67(17) . . ?
C15 C10 C9 106.64(15) . . ?
C010 N10 C01D 107.01(16) . . ?
C010 N10 C01H 126.25(18) . . ?
C01D N10 C01H 126.54(17) . . ?
C11 C12 C13 121.06(17) . . ?
C20 C19 C18 117.63(17) . . ?
C13 C14 C15 118.09(17) . . ?
N5 C16 N4 127.87(16) . . ?
N5 C16 C15 122.89(16) . . ?
N4 C16 C15 109.20(15) . . ?
N5 C17 N6 127.58(15) . . ?
N5 C17 C18 123.39(16) . . ?
N6 C17 C18 109.03(15) . . ?
C23 C18 C19 120.55(16) . . ?
C23 C18 C17 106.17(15) . . ?
C19 C18 C17 133.27(17) . . ?
C01D C01C N9 109.66(18) . . ?
C01C C01D N10 106.38(17) . . ?
C19 C20 C21 121.73(17) . . ?
C22 C21 C20 120.62(17) . . ?
C21 C22 C23 117.87(17) . . ?
C22 C23 C18 121.57(17) . . ?
C22 C23 C24 131.36(17) . . ?
C18 C23 C24 107.06(15) . . ?
N7 C24 N6 128.69(16) . . ?
N7 C24 C23 122.38(16) . . ?
N6 C24 C23 108.89(15) . . ?
N7 C25 N8 127.76(16) . . ?
N7 C25 C26 123.11(16) . . ?
N8 C25 C26 109.13(15) . . ?
C31 C26 C27 121.09(17) . . ?
C31 C26 C25 106.61(15) . . ?
C27 C26 C25 132.30(17) . . ?
C28 C27 C26 117.26(17) . . ?
C27 C28 C29 121.32(17) . . ?
C30 C29 C28 121.31(18) . . ?
C31 C30 C29 117.40(17) . . ?
C30 C31 C26 121.62(16) . . ?
C30 C31 C32 131.81(17) . . ?
C26 C31 C32 106.57(15) . . ?
N1 C32 N8 128.22(15) . . ?
N1 C32 C31 122.82(16) . . ?
N8 C32 C31 108.94(15) . . ?
C34 C33 C38 120.9(2) . . ?
C34 C33 Cl1 118.39(18) . . ?
C38 C33 Cl1 120.75(18) . . ?
C35 C34 C33 119.5(2) . . ?
C34 C35 C36 119.8(2) . . ?
C37 C36 C35 120.9(2) . . ?
C36 C37 C38 119.4(2) . . ?
C33 C38 C37 119.4(2) . . ?
C33 C38 Cl2 121.71(18) . . ?
C37 C38 Cl2 118.84(19) . . ?

_refine_diff_density_max         1.008
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_Kyle_PcMnMeCN2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299525'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C40 H32 Cl0 F6 Mn N12 O2 Sb'
_chemical_formula_moiety         'C40 H32 Cl0 F6 Mn N12 O2 Sb'
_chemical_formula_weight         1003.46
_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                   6.78270(10)
_cell_length_b                   11.8143(2)
_cell_length_c                   13.0385(2)
_cell_angle_alpha                87.0700(10)
_cell_angle_beta                 80.0800(10)
_cell_angle_gamma                83.3940(10)
_cell_volume                     1021.84(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      66.66

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.091

_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             502
_exptl_absorpt_coefficient_mu    8.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6052
_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            14604
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_theta_min         3.443
_diffrn_reflns_theta_max         66.655
_diffrn_reflns_theta_full        66.655
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

#==========================================================================
# 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             3536
_reflns_number_gt                3300
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         3536
_refine_ls_number_parameters     321
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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)+(0.0411P)²+0.1861P] 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'
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
Sb1 Sb 0.500000 1.000000 0.000000 0.02502(9) Uani 1 2 d S . P . .
H1 H 0.466(4) 0.282(2) 0.456(2) 0.041(9) Uiso 1 1 d D . . . .
Mn1 Mn 0.500000 0.500000 0.500000 0.01332(11) Uani 1 2 d S . P . .
F1 F 0.2594(3) 1.0951(2) 0.00451(18) 0.0529(8) Uani 0.798(5) 1 d . . P A 1
F2 F 0.5730(5) 1.0389(3) -0.14032(19) 0.0630(9) Uani 0.798(5) 1 d . . P A 1
F3 F 0.3737(4) 0.8786(2) -0.0377(2) 0.0613(8) Uani 0.798(5) 1 d . . P A 1
F4 F 0.462(2) 1.1540(8) -0.0348(9) 0.080(5) Uani 0.202(5) 1 d . . P A 2
F5 F 0.2265(15) 0.9947(12) 0.0098(8) 0.066(4) Uani 0.202(5) 1 d . . P A 2
F6 F 0.5336(16) 0.9668(11) -0.1401(7) 0.049(3) Uani 0.202(5) 1 d . . P A 2
O1 O 0.3938(2) 0.33018(13) 0.49281(12) 0.0195(3) Uani 1 1 d D . . . .
N1 N 0.6624(3) 0.43213(14) 0.60405(13) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.5942(3) 0.42676(17) 0.70998(16) 0.0165(4) Uani 1 1 d . . . . .
H2 H 0.274(3) 0.326(2) 0.491(2) 0.031(8) Uiso 1 1 d D . . . .
N2 N 0.4186(3) 0.47051(15) 0.76156(13) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.2743(3) 0.52500(17) 0.71576(16) 0.0165(4) Uani 1 1 d . . . . .
N3 N 0.2719(3) 0.54362(14) 0.61059(13) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.0861(3) 0.57532(18) 0.77319(16) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.0167(3) 0.58211(19) 0.87953(17) 0.0218(4) Uani 1 1 d . . . . .
H4 H 0.097020 0.549893 0.928814 0.026 Uiso 1 1 calc R U . . .
N4 N 0.0302(2) 0.63727(14) 0.50857(13) 0.0157(3) Uani 1 1 d . . . . .
C5 C -0.1742(4) 0.6376(2) 0.91124(18) 0.0263(5) Uani 1 1 d . . . . .
H5 H -0.226767 0.642446 0.983476 0.032 Uiso 1 1 calc R U . . .
N5 N 0.2122(5) 0.0927(3) 0.4963(3) 0.0689(9) Uani 1 1 d . . . . .
C6 C -0.2903(4) 0.6867(2) 0.83826(19) 0.0264(5) Uani 1 1 d . . . . .
H6 H -0.420497 0.724236 0.862037 0.032 Uiso 1 1 calc R U . . .
N6 N 0.6616(4) 0.1859(2) 0.3502(2) 0.0382(5) Uani 1 1 d . . . . .
C7 C -0.2201(3) 0.68176(19) 0.73254(18) 0.0224(5) Uani 1 1 d . . . . .
H7 H -0.298693 0.716497 0.683444 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0297(3) 0.62395(18) 0.70024(16) 0.0172(4) Uani 1 1 d . . . . .
C9 C 0.0909(3) 0.60275(17) 0.59813(16) 0.0150(4) Uani 1 1 d . . . . .
C10 C 0.1460(3) 0.62222(17) 0.41574(16) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.0865(3) 0.66532(17) 0.31784(17) 0.0176(4) Uani 1 1 d . . . . .
C12 C -0.0883(3) 0.72780(19) 0.29400(18) 0.0212(4) Uani 1 1 d . . . . .
H12 H -0.200094 0.748319 0.346787 0.025 Uiso 1 1 calc R U . . .
C13 C -0.0924(3) 0.7588(2) 0.19003(19) 0.0255(5) Uani 1 1 d . . . . .
H13 H -0.210127 0.800229 0.171229 0.031 Uiso 1 1 calc R U . . .
C14 C 0.0738(4) 0.7302(2) 0.11246(18) 0.0250(5) Uani 1 1 d . . . . .
H14 H 0.067700 0.754189 0.042314 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2463(3) 0.6676(2) 0.13588(17) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.358199 0.647359 0.083049 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2501(3) 0.63549(18) 0.23984(16) 0.0178(4) Uani 1 1 d . . . . .
C17 C 0.2604(4) 0.0121(2) 0.4482(2) 0.0406(6) Uani 1 1 d . . . . .
C18 C 0.3199(6) -0.0890(3) 0.3900(3) 0.0516(8) Uani 1 1 d . . . . .
H18A H 0.205665 -0.134217 0.396369 0.062 Uiso 1 1 calc R U . . .
H18B H 0.431310 -0.133999 0.417251 0.062 Uiso 1 1 calc R U . . .
H18C H 0.363458 -0.068274 0.316533 0.062 Uiso 1 1 calc R U . . .
C19 C 0.7774(4) 0.1359(2) 0.2917(2) 0.0303(5) Uani 1 1 d . . . . .
C20 C 0.9285(5) 0.0722(3) 0.2173(3) 0.0522(8) Uani 1 1 d . . . . .
H20A H 0.880543 0.072081 0.150589 0.078 Uiso 1 1 calc R U . . .
H20B H 0.952726 -0.006363 0.243799 0.078 Uiso 1 1 calc R U . . .
H20C H 1.053998 0.108083 0.207389 0.078 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
Sb1 F5 1.845(10) . ?
Sb1 F5 1.845(10) 2_675 ?
Sb1 F4 1.852(10) . ?
Sb1 F4 1.852(10) 2_675 ?
Sb1 F6 1.857(9) . ?
Sb1 F6 1.857(9) 2_675 ?
Sb1 F2 1.859(2) . ?
Sb1 F2 1.859(2) 2_675 ?
Sb1 F1 1.865(2) 2_675 ?
Sb1 F1 1.865(2) . ?
Sb1 F3 1.879(2) 2_675 ?
Sb1 F3 1.879(2) . ?
Mn1 N3 1.9652(17) . ?
Mn1 N3 1.9652(17) 2_666 ?
Mn1 N1 1.9743(17) . ?
Mn1 N1 1.9743(17) 2_666 ?
Mn1 O1 2.2198(15) . ?
Mn1 O1 2.2198(15) 2_666 ?
O1 H1 0.821(18) . ?
O1 H2 0.824(18) . ?
N1 C10 1.370(3) 2_666 ?
N1 C1 1.380(3) . ?
C1 N2 1.325(3) . ?
C1 C16 1.448(3) 2_666 ?
N2 C2 1.321(3) . ?
C2 N3 1.380(3) . ?
C2 C3 1.444(3) . ?
N3 C9 1.372(3) . ?
C3 C4 1.389(3) . ?
C3 C8 1.396(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
N4 C10 1.333(3) . ?
N4 C9 1.333(3) . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
N5 C17 1.151(4) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
N6 C19 1.131(4) . ?
C7 C8 1.397(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.455(3) . ?
C10 C11 1.454(3) . ?
C11 C16 1.395(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.429(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.453(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
F5 Sb1 F4 88.7(7) . . ?
F5 Sb1 F4 91.3(7) 2_675 . ?
F5 Sb1 F6 89.3(5) . . ?
F5 Sb1 F6 90.7(5) 2_675 . ?
F4 Sb1 F6 89.7(5) . . ?
F4 Sb1 F6 90.3(5) 2_675 . ?
F2 Sb1 F2 180.0 . 2_675 ?
F2 Sb1 F1 89.89(12) . 2_675 ?
F2 Sb1 F1 90.11(12) 2_675 2_675 ?
F2 Sb1 F1 90.11(12) . . ?
F2 Sb1 F1 89.89(12) 2_675 . ?
F1 Sb1 F1 180.0 2_675 . ?
F2 Sb1 F3 90.66(16) . 2_675 ?
F2 Sb1 F3 89.34(16) 2_675 2_675 ?
F1 Sb1 F3 89.77(12) 2_675 2_675 ?
F1 Sb1 F3 90.23(12) . 2_675 ?
F2 Sb1 F3 89.34(16) . . ?
F2 Sb1 F3 90.66(16) 2_675 . ?
F1 Sb1 F3 90.23(12) 2_675 . ?
F1 Sb1 F3 89.77(12) . . ?
F3 Sb1 F3 180.0 2_675 . ?
N3 Mn1 N3 180.0 . 2_666 ?
N3 Mn1 N1 90.95(7) . . ?
N3 Mn1 N1 89.05(7) 2_666 . ?
N3 Mn1 N1 89.05(7) . 2_666 ?
N3 Mn1 N1 90.95(7) 2_666 2_666 ?
N1 Mn1 N1 180.0 . 2_666 ?
N3 Mn1 O1 90.59(6) . . ?
N3 Mn1 O1 89.41(6) 2_666 . ?
N1 Mn1 O1 87.66(6) . . ?
N1 Mn1 O1 92.34(6) 2_666 . ?
N3 Mn1 O1 89.41(6) . 2_666 ?
N3 Mn1 O1 90.59(6) 2_666 2_666 ?
N1 Mn1 O1 92.34(6) . 2_666 ?
N1 Mn1 O1 87.66(6) 2_666 2_666 ?
O1 Mn1 O1 180.0 . 2_666 ?
Mn1 O1 H1 118(2) . . ?
Mn1 O1 H2 120(2) . . ?
H1 O1 H2 111(3) . . ?
C10 N1 C1 108.75(17) 2_666 . ?
C10 N1 Mn1 126.69(14) 2_666 . ?
C1 N1 Mn1 124.48(14) . . ?
N2 C1 N1 128.02(18) . . ?
N2 C1 C16 123.35(19) . 2_666 ?
N1 C1 C16 108.62(18) . 2_666 ?
C2 N2 C1 123.48(18) . . ?
N2 C2 N3 128.33(19) . . ?
N2 C2 C3 122.84(19) . . ?
N3 C2 C3 108.82(17) . . ?
C9 N3 C2 108.59(17) . . ?
C9 N3 Mn1 126.76(14) . . ?
C2 N3 Mn1 124.54(14) . . ?
C4 C3 C8 121.6(2) . . ?
C4 C3 C2 131.3(2) . . ?
C8 C3 C2 107.16(18) . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C10 N4 C9 123.30(17) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 117.7(2) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C3 C8 C7 120.6(2) . . ?
C3 C8 C9 106.45(18) . . ?
C7 C8 C9 132.9(2) . . ?
N4 C9 N3 127.09(18) . . ?
N4 C9 C8 123.93(18) . . ?
N3 C9 C8 108.98(17) . . ?
N4 C10 N1 127.01(18) . 2_666 ?
N4 C10 C11 123.97(18) . . ?
N1 C10 C11 109.01(18) 2_666 . ?
C16 C11 C12 120.9(2) . . ?
C16 C11 C10 106.47(18) . . ?
C12 C11 C10 132.6(2) . . ?
C13 C12 C11 117.4(2) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 121.3(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 117.5(2) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C15 C16 C11 121.52(19) . . ?
C15 C16 C1 131.3(2) . 2_666 ?
C11 C16 C1 107.15(18) . 2_666 ?
N5 C17 C18 179.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 179.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_KM_PcMnPyr2SbF6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299522'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            
'C41.67 H25.33 Cl4.67 F4 Mn0.67 N6.67 O0 Sb0.67'
_chemical_formula_moiety         
'C41.67 H25.33 Cl4.67 F4 Mn0.67 N6.67 O0 Sb0.67'
_chemical_formula_weight         978.58
_chemical_absolute_configuration syn
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

#------------------------------------------------
_cell_length_a                   23.6576(4)
_cell_length_b                   23.6576(4)
_cell_length_c                   42.1881(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23611.9(9)
_cell_formula_units_Z            24
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      66.61

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.197

_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             11720
_exptl_absorpt_coefficient_mu    8.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7669
_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            62105
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         66.669
_diffrn_reflns_theta_full        66.669
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50

#==========================================================================
# 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             10438
_reflns_number_gt                8143
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10438
_refine_ls_number_parameters     785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2449
_refine_ls_wR_factor_gt          0.2240
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_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)+(0.1544P)²+168.2969P] 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   geom

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'
Cl Cl 0.3639 0.7018 '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'
H H 0.0000 0.0000 '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
Sb01 Sb 1.000000 0.250000 0.54350(2) 0.02138(19) Uani 1 2 d S T P . .
N1 N 0.8355(2) -0.0584(2) 0.37504(8) 0.0224(10) Uani 1 1 d . . . . .
Cl1 Cl 0.95478(18) 0.5507(2) 0.62567(11) 0.158(2) Uani 1 1 d . . . . .
Sb02 Sb 0.500000 0.250000 0.45654(2) 0.02240(19) Uani 1 2 d S T P . .
Cl2 Cl 1.000000 0.250000 0.42298(12) 0.0887(12) Uani 1 2 d S T P . .
N2 N 0.82605(19) 0.11531(19) 0.37384(8) 0.0215(9) Uani 1 1 d . . . . .
C2 C 0.8135(2) 0.0799(2) 0.45556(11) 0.0221(11) Uani 1 1 d . . . . .
Mn03 Mn 0.74970(3) -0.00533(3) 0.37571(2) 0.0152(2) Uani 1 1 d . . . . .
Cl3 Cl 0.9690(2) 0.1627(4) 0.37066(13) 0.1048(19) Uani 0.5 1 d . . P . .
N3 N 0.67265(19) -0.12553(18) 0.37751(9) 0.0202(9) Uani 1 1 d . . . . .
C3 C 0.6895(2) -0.0935(2) 0.29563(11) 0.0208(10) Uani 1 1 d . . . . .
Cl04 Cl 0.69678(8) 0.19426(8) 0.44959(5) 0.0607(5) Uani 1 1 d . . . . .
C4 C 0.9948(16) 0.2301(19) 0.3251(5) 0.24(3) Uani 1 1 d . . . . .
N4 N 0.6641(2) 0.04673(19) 0.37722(9) 0.0209(9) Uani 1 1 d . . . . .
Cl05 Cl 0.54881(7) -0.07713(8) 0.38938(4) 0.0565(5) Uani 1 1 d . . . . .
Cl06 Cl 0.56468(8) -0.04296(9) 0.46095(5) 0.0650(5) Uani 1 1 d . . . . .
C6 C 1.000000 0.250000 0.3884(6) 0.21(2) Uani 1 2 d S T P . .
H6 H 1.000000 0.250000 0.365864 0.258 Uiso 1 2 calc R U P . .
Cl07 Cl 0.78859(9) 0.29133(8) 0.44455(6) 0.0716(6) Uani 1 1 d . . . . .
C7 C 0.9882(15) 0.2257(10) 0.3459(12) 0.40(4) Uani 1 1 d . . . . .
Cl08 Cl 1.04819(11) 0.45751(12) 0.63178(8) 0.0962(8) Uani 1 1 d . . . . .
N00F N 0.77874(17) 0.04379(17) 0.34188(9) 0.0183(8) Uani 1 1 d . . . . .
N00G N 0.71713(16) -0.05554(17) 0.34348(9) 0.0176(8) Uani 1 1 d . . . . .
F00H F 1.000000 0.250000 0.49887(16) 0.0540(16) Uani 1 2 d S T P . .
N00I N 0.75658(17) -0.00586(17) 0.45601(10) 0.0194(9) Uani 1 1 d . . . . .
N00J N 0.72124(16) -0.05497(17) 0.40931(9) 0.0187(8) Uani 1 1 d . . . . .
N00K N 0.78240(16) 0.04477(17) 0.40796(9) 0.0181(8) Uani 1 1 d . . . . .
N00L N 0.74503(16) -0.00648(17) 0.29553(10) 0.0197(9) Uani 1 1 d . . . . .
F00M F 0.4279(2) 0.2173(3) 0.45676(12) 0.0820(16) Uani 1 1 d . . . . .
C00P C 0.7992(2) 0.0813(2) 0.29318(11) 0.0229(11) Uani 1 1 d . . . . .
F00Q F 0.500000 0.250000 0.50115(18) 0.068(2) Uani 1 2 d S T P . .
C00R C 0.7000(2) -0.0924(2) 0.45831(12) 0.0238(11) Uani 1 1 d . . . . .
C00S C 0.7199(2) -0.0482(2) 0.31136(11) 0.0194(10) Uani 1 1 d . . . . .
F00T F 1.000000 0.250000 0.58699(17) 0.082(3) Uani 1 2 d S T P . .
C00U C 0.7815(2) 0.0356(2) 0.43993(11) 0.0204(10) Uani 1 1 d . . . . .
C00V C 0.6857(2) -0.1033(2) 0.34960(11) 0.0189(10) Uani 1 1 d . . . . .
C00W C 0.7718(2) 0.0357(2) 0.31012(11) 0.0201(10) Uani 1 1 d . . . . .
C00X C 0.7287(2) -0.0476(2) 0.44113(11) 0.0201(10) Uani 1 1 d . . . . .
C00Y C 0.6893(2) -0.1027(2) 0.40472(11) 0.0198(10) Uani 1 1 d . . . . .
C00Z C 0.6328(2) 0.0551(2) 0.35084(12) 0.0255(11) Uani 1 1 d . . . . .
H00Z H 0.643617 0.036368 0.331871 0.031 Uiso 1 1 calc R U . . .
C010 C 0.8331(2) 0.1160(2) 0.43159(12) 0.0233(10) Uani 1 1 d . . . . .
C011 C 0.6675(2) -0.1278(2) 0.31977(12) 0.0231(10) Uani 1 1 d . . . . .
C012 C 0.81347(19) 0.09265(19) 0.40179(11) 0.0177(9) Uani 1 1 d . . . . .
C013 C 0.8099(2) 0.09258(19) 0.34684(11) 0.0185(10) Uani 1 1 d . . . . .
C014 C 0.6757(2) -0.1272(2) 0.43534(12) 0.0232(10) Uani 1 1 d . . . . .
C015 C 0.8277(2) 0.0887(2) 0.48724(12) 0.0303(12) Uani 1 1 d . . . . .
H015 H 0.814064 0.064619 0.503546 0.036 Uiso 1 1 calc R U . . .
C016 C 0.8235(2) 0.1164(2) 0.31595(12) 0.0248(11) Uani 1 1 d . . . . .
F017 F 0.5316(3) 0.1777(2) 0.45802(17) 0.106(2) Uani 1 1 d . . . . .
C018 C 0.6342(2) -0.1748(2) 0.31270(13) 0.0304(12) Uani 1 1 d . . . . .
H018 H 0.618922 -0.198028 0.328942 0.037 Uiso 1 1 calc R U . . .
C019 C 0.6800(2) -0.1051(2) 0.26385(12) 0.0295(12) Uani 1 1 d . . . . .
H019 H 0.695396 -0.082009 0.247557 0.035 Uiso 1 1 calc R U . . .
C01A C 0.6467(2) 0.0720(2) 0.40384(12) 0.0255(11) Uani 1 1 d . . . . .
H01A H 0.667071 0.064959 0.422842 0.031 Uiso 1 1 calc R U . . .
C01B C 0.8035(2) 0.0926(2) 0.26083(12) 0.0297(12) Uani 1 1 d . . . . .
H01B H 0.786464 0.068759 0.245441 0.036 Uiso 1 1 calc R U . . .
C01C C 0.6436(2) -0.1737(2) 0.44390(14) 0.0319(12) Uani 1 1 d . . . . .
H01C H 0.627464 -0.197669 0.428281 0.038 Uiso 1 1 calc R U . . .
C01D C 0.8614(2) -0.0713(2) 0.34782(13) 0.0294(12) Uani 1 1 d . . . . .
H01D H 0.847184 -0.055412 0.328755 0.035 Uiso 1 1 calc R U . . .
C01E C 0.8672(2) 0.1622(2) 0.43842(14) 0.0326(12) Uani 1 1 d . . . . .
H01E H 0.879875 0.186940 0.422163 0.039 Uiso 1 1 calc R U . . .
C01F C 0.6936(2) -0.1027(2) 0.49048(13) 0.0303(12) Uani 1 1 d . . . . .
H01F H 0.710991 -0.079332 0.505974 0.036 Uiso 1 1 calc R U . . .
C01G C 0.8569(2) -0.0803(2) 0.40170(13) 0.0303(12) Uani 1 1 d . . . . .
H01G H 0.839335 -0.070876 0.421256 0.036 Uiso 1 1 calc R U . . .
C01H C 0.8537(3) 0.1644(2) 0.30721(14) 0.0338(13) Uani 1 1 d . . . . .
H01H H 0.870276 0.188474 0.322665 0.041 Uiso 1 1 calc R U . . .
C01I C 0.5859(2) 0.0894(2) 0.35025(14) 0.0315(12) Uani 1 1 d . . . . .
H01I H 0.564955 0.094174 0.331228 0.038 Uiso 1 1 calc R U . . .
C01J C 0.6243(3) -0.1860(3) 0.28094(14) 0.0378(14) Uani 1 1 d . . . . .
H01J H 0.601630 -0.217613 0.275372 0.045 Uiso 1 1 calc R U . . .
C01K C 0.5697(3) 0.1171(3) 0.37773(12) 0.0306(13) Uani 1 1 d . . . . .
H01K H 0.537997 0.141804 0.377776 0.037 Uiso 1 1 calc R U . . .
C01L C 0.8820(3) 0.1709(3) 0.46977(15) 0.0386(14) Uani 1 1 d . . . . .
H01L H 0.905643 0.201950 0.475166 0.046 Uiso 1 1 calc R U . . .
C01M C 0.6006(2) 0.1079(2) 0.40514(13) 0.0307(12) Uani 1 1 d . . . . .
H01M H 0.590328 0.125950 0.424433 0.037 Uiso 1 1 calc R U . . .
C01N C 0.8625(2) 0.1343(2) 0.49383(13) 0.0359(13) Uani 1 1 d . . . . .
H01N H 0.873598 0.141138 0.515138 0.043 Uiso 1 1 calc R U . . .
C01O C 0.6358(3) -0.1842(3) 0.47590(14) 0.0379(14) Uani 1 1 d . . . . .
H01O H 0.613475 -0.215584 0.482340 0.045 Uiso 1 1 calc R U . . .
C01P C 0.6467(2) -0.1523(2) 0.25695(13) 0.0350(13) Uani 1 1 d . . . . .
H01P H 0.639103 -0.161572 0.235452 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.5110(2) -0.0216(3) 0.40552(15) 0.0385(13) Uani 1 1 d . . . . .
C01R C 0.8587(3) 0.1758(3) 0.27516(15) 0.0447(16) Uani 1 1 d . . . . .
H01R H 0.879162 0.208299 0.268570 0.054 Uiso 1 1 calc R U . . .
C01S C 0.4723(2) 0.0078(3) 0.38665(16) 0.0414(14) Uani 1 1 d . . . . .
H01S H 0.467498 -0.002410 0.365039 0.050 Uiso 1 1 calc R U . . .
C01T C 0.9080(2) -0.1066(3) 0.34600(15) 0.0359(13) Uani 1 1 d . . . . .
H01T H 0.925082 -0.114607 0.326137 0.043 Uiso 1 1 calc R U . . .
C01U C 0.9031(3) -0.1157(3) 0.40223(15) 0.0394(14) Uani 1 1 d . . . . .
H01U H 0.916880 -0.130235 0.421746 0.047 Uiso 1 1 calc R U . . .
C01V C 0.6605(3) -0.1490(3) 0.49900(13) 0.0363(13) Uani 1 1 d . . . . .
H01V H 0.654434 -0.156965 0.520812 0.044 Uiso 1 1 calc R U . . .
F01W F 0.500000 0.250000 0.41366(19) 0.132(5) Uani 1 2 d S T P . .
C01X C 0.9292(3) -0.1300(3) 0.37383(14) 0.0385(16) Uani 1 1 d . . . . .
H01X H 0.960607 -0.155019 0.373421 0.046 Uiso 1 1 calc R U . . .
C01Y C 0.5174(2) -0.0068(3) 0.43681(16) 0.0425(14) Uani 1 1 d . . . . .
C020 C 0.4421(2) 0.0503(3) 0.39885(19) 0.0496(17) Uani 1 1 d . . . . .
H020 H 0.415792 0.069858 0.385824 0.060 Uiso 1 1 calc R U . . .
F021 F 0.9259(2) 0.2732(5) 0.54358(14) 0.146(4) Uani 1 1 d . . . . .
C022 C 0.8342(3) 0.1407(2) 0.25214(13) 0.0399(14) Uani 1 1 d . . . . .
H022 H 0.838557 0.149709 0.230330 0.048 Uiso 1 1 calc R U . . .
C023 C 0.4486(3) 0.0662(3) 0.43045(19) 0.0514(17) Uani 1 1 d . . . . .
H023 H 0.427590 0.097109 0.438744 0.062 Uiso 1 1 calc R U . . .
C024 C 0.4860(3) 0.0367(3) 0.4498(2) 0.0566(19) Uani 1 1 d . . . . .
H024 H 0.489803 0.046222 0.471564 0.068 Uiso 1 1 calc R U . . .
C025 C 0.7324(3) 0.2190(3) 0.48259(18) 0.0483(16) Uani 1 1 d . . . . .
F026 F 1.0236(5) 0.3235(3) 0.54280(16) 0.153(4) Uani 1 1 d . . . . .
C027 C 0.7730(3) 0.2604(3) 0.4804(2) 0.057(2) Uani 1 1 d . . . . .
C028 C 0.7204(3) 0.1949(3) 0.5124(2) 0.064(2) Uani 1 1 d . . . . .
H028 H 0.692438 0.166370 0.514487 0.077 Uiso 1 1 calc R U . . .
C029 C 0.8023(4) 0.2777(3) 0.5069(3) 0.075(3) Uani 1 1 d . . . . .
H029 H 0.831097 0.305432 0.505138 0.090 Uiso 1 1 calc R U . . .
C1 C 1.0141(4) 0.4596(3) 0.53892(17) 0.171(9) Uani 1 1 d G . . . .
H1 H 1.026003 0.440561 0.520271 0.206 Uiso 1 1 calc R U . . .
C02F C 0.9716(4) 0.5001(4) 0.53725(19) 0.164(9) Uani 1 1 d G . . . .
H02F H 0.954491 0.508709 0.517450 0.196 Uiso 1 1 calc R U . . .
C02J C 0.9542(2) 0.5281(3) 0.5645(3) 0.137(7) Uani 1 1 d G . . . .
H02J H 0.925126 0.555721 0.563388 0.164 Uiso 1 1 calc R U . . .
C02A C 0.9792(3) 0.5155(2) 0.5935(2) 0.106(5) Uani 1 1 d G . . . .
C02C C 1.0217(3) 0.4750(2) 0.59517(16) 0.084(3) Uani 1 1 d G . . . .
C02D C 1.0391(3) 0.4471(2) 0.5679(2) 0.150(8) Uani 1 1 d G . . . .
H02D H 1.068149 0.419425 0.569031 0.179 Uiso 1 1 calc R U . . .
C02B C 0.7900(5) 0.2552(4) 0.5354(3) 0.086(3) Uani 1 1 d . . . . .
H02B H 0.809157 0.268256 0.553766 0.103 Uiso 1 1 calc R U . . .
C02E C 0.7494(5) 0.2131(4) 0.5381(2) 0.083(3) Uani 1 1 d . . . . .
H02E H 0.741905 0.196846 0.558246 0.099 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
Sb01 F026 1.826(5) 6_654 ?
Sb01 F026 1.826(5) . ?
Sb01 F00T 1.834(7) . ?
Sb01 F021 1.837(5) . ?
Sb01 F021 1.837(5) 6_654 ?
Sb01 F00H 1.883(7) . ?
N1 C01G 1.337(7) . ?
N1 C01D 1.337(7) . ?
N1 Mn03 2.387(5) . ?
Cl1 C02A 1.694(8) . ?
Sb02 F01W 1.809(8) . ?
Sb02 F017 1.868(5) . ?
Sb02 F017 1.868(5) 6_554 ?
Sb02 F00M 1.872(4) . ?
Sb02 F00M 1.872(4) 6_554 ?
Sb02 F00Q 1.882(7) . ?
Cl2 C6 1.46(3) . ?
N2 C013 1.316(6) . ?
N2 C012 1.329(6) . ?
C2 C015 1.393(7) . ?
C2 C010 1.401(7) . ?
C2 C00U 1.452(7) . ?
Mn03 N00J 1.960(4) . ?
Mn03 N00G 1.963(4) . ?
Mn03 N00K 1.963(4) . ?
Mn03 N00F 1.965(4) . ?
Mn03 N4 2.371(5) . ?
Cl3 C7 1.88(5) . ?
N3 C00V 1.326(6) . ?
N3 C00Y 1.328(6) . ?
C3 C019 1.387(7) . ?
C3 C011 1.403(7) . ?
C3 C00S 1.450(7) . ?
Cl04 C025 1.729(7) . ?
C4 C7 0.90(6) . ?
C4 C4 0.98(10) 6_654 ?
C4 C7 1.42(6) 6_654 ?
N4 C01A 1.337(7) . ?
N4 C00Z 1.351(6) . ?
Cl05 C01Q 1.729(6) . ?
Cl06 C01Y 1.737(6) . ?
C6 C7 1.90(4) . ?
C6 C7 1.90(4) 6_654 ?
Cl07 C027 1.721(9) . ?
C7 C7 1.28(7) 6_654 ?
Cl08 C02C 1.718(7) . ?
N00F C00W 1.363(6) . ?
N00F C013 1.385(6) . ?
N00G C00S 1.368(6) . ?
N00G C00V 1.377(6) . ?
N00I C00U 1.331(6) . ?
N00I C00X 1.343(6) . ?
N00J C00X 1.365(6) . ?
N00J C00Y 1.373(6) . ?
N00K C00U 1.366(6) . ?
N00K C012 1.375(6) . ?
N00L C00S 1.332(7) . ?
N00L C00W 1.332(7) . ?
C00P C016 1.394(8) . ?
C00P C01B 1.394(7) . ?
C00P C00W 1.447(7) . ?
C00R C01F 1.387(7) . ?
C00R C014 1.397(7) . ?
C00R C00X 1.452(7) . ?
C00V C011 1.451(7) . ?
C00Y C014 1.452(7) . ?
C00Z C01I 1.375(7) . ?
C010 C01E 1.390(8) . ?
C010 C012 1.449(7) . ?
C011 C018 1.394(7) . ?
C013 C016 1.456(7) . ?
C014 C01C 1.383(8) . ?
C015 C01N 1.386(8) . ?
C016 C01H 1.393(8) . ?
C018 C01J 1.386(8) . ?
C019 C01P 1.398(8) . ?
C01A C01M 1.385(7) . ?
C01B C022 1.399(8) . ?
C01C C01O 1.385(8) . ?
C01D C01T 1.383(8) . ?
C01E C01L 1.384(8) . ?
C01F C01V 1.394(8) . ?
C01G C01U 1.378(8) . ?
C01H C01R 1.384(9) . ?
C01I C01K 1.386(8) . ?
C01J C01P 1.393(9) . ?
C01K C01M 1.385(8) . ?
C01L C01N 1.412(9) . ?
C01O C01V 1.409(9) . ?
C01Q C01Y 1.374(9) . ?
C01Q C01S 1.399(9) . ?
C01R C022 1.403(9) . ?
C01S C020 1.336(9) . ?
C01T C01X 1.393(9) . ?
C01U C01X 1.390(9) . ?
C01Y C024 1.384(9) . ?
C020 C023 1.394(11) . ?
C023 C024 1.392(10) . ?
C025 C027 1.377(9) . ?
C025 C028 1.410(11) . ?
C027 C029 1.377(11) . ?
C028 C02E 1.351(12) . ?
C029 C02B 1.344(15) . ?
C1 C02F 1.3900 . ?
C1 C02D 1.3900 . ?
C02F C02J 1.3900 . ?
C02J C02A 1.3900 . ?
C02A C02C 1.3900 . ?
C02C C02D 1.3900 . ?
C02B C02E 1.388(15) . ?

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
F026 Sb01 F026 178.1(4) 6_654 . ?
F026 Sb01 F00T 90.9(2) 6_654 . ?
F026 Sb01 F00T 90.9(2) . . ?
F026 Sb01 F021 89.6(4) 6_654 . ?
F026 Sb01 F021 90.4(4) . . ?
F00T Sb01 F021 89.90(19) . . ?
F026 Sb01 F021 90.4(4) 6_654 6_654 ?
F026 Sb01 F021 89.6(4) . 6_654 ?
F00T Sb01 F021 89.90(19) . 6_654 ?
F021 Sb01 F021 179.8(4) . 6_654 ?
F026 Sb01 F00H 89.1(2) 6_654 . ?
F026 Sb01 F00H 89.1(2) . . ?
F00T Sb01 F00H 180.0 . . ?
F021 Sb01 F00H 90.10(19) . . ?
F021 Sb01 F00H 90.10(19) 6_654 . ?
C01G N1 C01D 117.4(5) . . ?
C01G N1 Mn03 121.0(3) . . ?
C01D N1 Mn03 121.4(3) . . ?
F01W Sb02 F017 91.9(2) . . ?
F01W Sb02 F017 91.9(2) . 6_554 ?
F017 Sb02 F017 176.2(4) . 6_554 ?
F01W Sb02 F00M 90.29(16) . . ?
F017 Sb02 F00M 89.2(2) . . ?
F017 Sb02 F00M 90.8(2) 6_554 . ?
F01W Sb02 F00M 90.29(16) . 6_554 ?
F017 Sb02 F00M 90.8(2) . 6_554 ?
F017 Sb02 F00M 89.2(2) 6_554 6_554 ?
F00M Sb02 F00M 179.4(3) . 6_554 ?
F01W Sb02 F00Q 180.0 . . ?
F017 Sb02 F00Q 88.1(2) . . ?
F017 Sb02 F00Q 88.1(2) 6_554 . ?
F00M Sb02 F00Q 89.71(16) . . ?
F00M Sb02 F00Q 89.71(16) 6_554 . ?
C013 N2 C012 122.5(5) . . ?
C015 C2 C010 121.5(5) . . ?
C015 C2 C00U 132.0(5) . . ?
C010 C2 C00U 106.5(4) . . ?
N00J Mn03 N00G 90.20(19) . . ?
N00J Mn03 N00K 89.77(18) . . ?
N00G Mn03 N00K 179.88(18) . . ?
N00J Mn03 N00F 179.40(16) . . ?
N00G Mn03 N00F 89.54(18) . . ?
N00K Mn03 N00F 90.50(19) . . ?
N00J Mn03 N4 89.90(16) . . ?
N00G Mn03 N4 89.86(15) . . ?
N00K Mn03 N4 90.25(15) . . ?
N00F Mn03 N4 90.63(16) . . ?
N00J Mn03 N1 89.15(16) . . ?
N00G Mn03 N1 90.40(15) . . ?
N00K Mn03 N1 89.48(15) . . ?
N00F Mn03 N1 90.31(16) . . ?
N4 Mn03 N1 179.02(14) . . ?
C00V N3 C00Y 122.5(5) . . ?
C019 C3 C011 121.8(5) . . ?
C019 C3 C00S 132.0(5) . . ?
C011 C3 C00S 106.2(4) . . ?
C7 C4 C4 99(4) . 6_654 ?
C7 C4 C7 62(3) . 6_654 ?
C4 C4 C7 39(2) 6_654 6_654 ?
C01A N4 C00Z 117.2(5) . . ?
C01A N4 Mn03 121.2(3) . . ?
C00Z N4 Mn03 121.5(3) . . ?
Cl2 C6 C7 160.4(14) . . ?
Cl2 C6 C7 160.4(14) . 6_654 ?
C7 C6 C7 39(3) . 6_654 ?
C4 C7 C7 80(4) . 6_654 ?
C4 C7 C4 43(5) . 6_654 ?
C7 C7 C4 38.3(19) 6_654 6_654 ?
C4 C7 Cl3 133(4) . . ?
C7 C7 Cl3 145.1(11) 6_654 . ?
C4 C7 Cl3 175(3) 6_654 . ?
C4 C7 C6 149(5) . . ?
C7 C7 C6 70.4(14) 6_654 . ?
C4 C7 C6 108.5(19) 6_654 . ?
Cl3 C7 C6 76(2) . . ?
C00W N00F C013 109.2(4) . . ?
C00W N00F Mn03 126.1(3) . . ?
C013 N00F Mn03 124.7(3) . . ?
C00S N00G C00V 108.4(4) . . ?
C00S N00G Mn03 126.2(3) . . ?
C00V N00G Mn03 125.4(3) . . ?
C00U N00I C00X 121.4(4) . . ?
C00X N00J C00Y 108.4(4) . . ?
C00X N00J Mn03 126.2(3) . . ?
C00Y N00J Mn03 125.5(3) . . ?
C00U N00K C012 109.0(4) . . ?
C00U N00K Mn03 125.6(3) . . ?
C012 N00K Mn03 125.2(3) . . ?
C00S N00L C00W 122.4(5) . . ?
C016 C00P C01B 122.0(5) . . ?
C016 C00P C00W 106.7(4) . . ?
C01B C00P C00W 131.3(5) . . ?
C01F C00R C014 122.0(5) . . ?
C01F C00R C00X 131.9(5) . . ?
C014 C00R C00X 106.1(4) . . ?
N00L C00S N00G 127.7(4) . . ?
N00L C00S C3 122.6(4) . . ?
N00G C00S C3 109.6(4) . . ?
N00I C00U N00K 128.8(4) . . ?
N00I C00U C2 122.1(4) . . ?
N00K C00U C2 109.0(4) . . ?
N3 C00V N00G 128.1(4) . . ?
N3 C00V C011 122.8(5) . . ?
N00G C00V C011 109.0(4) . . ?
N00L C00W N00F 128.0(4) . . ?
N00L C00W C00P 122.9(5) . . ?
N00F C00W C00P 109.1(4) . . ?
N00I C00X N00J 128.1(4) . . ?
N00I C00X C00R 122.2(4) . . ?
N00J C00X C00R 109.7(4) . . ?
N3 C00Y N00J 128.3(4) . . ?
N3 C00Y C014 122.8(4) . . ?
N00J C00Y C014 109.0(4) . . ?
N4 C00Z C01I 122.9(5) . . ?
C01E C010 C2 121.4(5) . . ?
C01E C010 C012 131.7(5) . . ?
C2 C010 C012 106.8(4) . . ?
C018 C011 C3 121.1(5) . . ?
C018 C011 C00V 132.2(5) . . ?
C3 C011 C00V 106.7(4) . . ?
N2 C012 N00K 128.3(4) . . ?
N2 C012 C010 123.0(4) . . ?
N00K C012 C010 108.7(4) . . ?
N2 C013 N00F 128.7(4) . . ?
N2 C013 C016 123.6(4) . . ?
N00F C013 C016 107.7(4) . . ?
C01C C014 C00R 120.9(5) . . ?
C01C C014 C00Y 132.1(5) . . ?
C00R C014 C00Y 106.9(4) . . ?
C01N C015 C2 116.9(5) . . ?
C01H C016 C00P 121.0(5) . . ?
C01H C016 C013 131.8(5) . . ?
C00P C016 C013 107.2(4) . . ?
C01J C018 C011 117.1(5) . . ?
C3 C019 C01P 116.8(5) . . ?
N4 C01A C01M 123.4(5) . . ?
C00P C01B C022 116.8(5) . . ?
C014 C01C C01O 118.1(5) . . ?
N1 C01D C01T 123.4(5) . . ?
C01L C01E C010 117.6(5) . . ?
C00R C01F C01V 116.9(5) . . ?
N1 C01G C01U 123.3(5) . . ?
C01R C01H C016 117.5(6) . . ?
C00Z C01I C01K 119.2(5) . . ?
C018 C01J C01P 121.9(5) . . ?
C01M C01K C01I 118.6(5) . . ?
C01E C01L C01N 120.9(5) . . ?
C01A C01M C01K 118.6(5) . . ?
C015 C01N C01L 121.8(5) . . ?
C01C C01O C01V 120.8(5) . . ?
C01J C01P C019 121.3(5) . . ?
C01Y C01Q C01S 119.5(6) . . ?
C01Y C01Q Cl05 121.0(5) . . ?
C01S C01Q Cl05 119.5(5) . . ?
C01H C01R C022 121.7(6) . . ?
C020 C01S C01Q 120.4(6) . . ?
C01D C01T C01X 118.7(5) . . ?
C01G C01U C01X 119.1(6) . . ?
C01F C01V C01O 121.3(5) . . ?
C01U C01X C01T 118.0(6) . . ?
C01Q C01Y C024 120.7(6) . . ?
C01Q C01Y Cl06 120.6(5) . . ?
C024 C01Y Cl06 118.7(5) . . ?
C01S C020 C023 120.8(6) . . ?
C01B C022 C01R 121.0(5) . . ?
C024 C023 C020 119.7(6) . . ?
C01Y C024 C023 118.9(7) . . ?
C027 C025 C028 119.1(7) . . ?
C027 C025 Cl04 121.9(6) . . ?
C028 C025 Cl04 119.0(5) . . ?
C025 C027 C029 120.5(8) . . ?
C025 C027 Cl07 120.7(6) . . ?
C029 C027 Cl07 118.8(6) . . ?
C02E C028 C025 119.0(9) . . ?
C02B C029 C027 120.0(9) . . ?
C02F C1 C02D 120.0 . . ?
C02J C02F C1 120.0 . . ?
C02F C02J C02A 120.0 . . ?
C02J C02A C02C 120.0 . . ?
C02J C02A Cl1 117.0(6) . . ?
C02C C02A Cl1 123.0(6) . . ?
C02D C02C C02A 120.0 . . ?
C02D C02C Cl08 121.4(5) . . ?
C02A C02C Cl08 118.4(5) . . ?
C02C C02D C1 120.0 . . ?
C029 C02B C02E 120.4(9) . . ?
C028 C02E C02B 120.9(10) . . ?

_refine_diff_density_max         5.356
_refine_diff_density_min         -2.145
_refine_diff_density_rms         0.201


# start Validation Reply Form
_vrf_PLAT234_DM_KM_PcMnPyr2SbF6_0m_a 
;
PROBLEM: Large Hirshfeld Difference C4       --C7_a     .       0.54 Ang.  
RESPONSE: Dissordered DCB on symmetry position.
;
_vrf_PLAT245_DM_KM_PcMnPyr2SbF6_0m_a 
;
PROBLEM: U(iso) H6        Smaller than U(eq) C7        by      0.142 Ang**2
RESPONSE: Dissordered DCB on symmetry position
;
_vrf_PLAT973_DM_KM_PcMnPyr2SbF6_0m_a 
;
PROBLEM: Check Calcd Positive Resid. Density on      Sb01       5.33 eA-3  
RESPONSE: Atoms located on symmetry position.
;
_vrf_PLAT097_DM_KM_PcMnPyr2SbF6_0m_a 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.36 eA-3  
RESPONSE: Atoms located on symmetry position.
;
_vrf_PLAT303_DM_KM_PcMnPyr2SbF6_0m_a 
;
PROBLEM: Full Occupancy Atom H6        with # Connections       3.00 Check 
RESPONSE: dissordered DCB on symmetry position.
;
_vrf_PLAT366_DM_KM_PcMnPyr2SbF6_0m_a 
;
PROBLEM: Short? C(sp?)-C(sp?) Bond  C4       - C7       .       0.90 Ang.  
RESPONSE: Disordered DCB on symmetry position.
;
####################################################################### 
# 
# 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_Kyle_PcMnPh3PO_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2299523'
loop_
_audit_author_name
_audit_author_address
'Declan McKearney'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C74 H46 Cl2 F6 Mn1 N8 O2 P2 Sb1'
_chemical_formula_moiety         'C74 H46 Cl2 F6 Mn1 N8 O2 P2 Sb1'
_chemical_formula_weight         1502.72
_chemical_absolute_configuration syn
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

#------------------------------------------------
_cell_length_a                   9.3814(4)
_cell_length_b                   11.7093(5)
_cell_length_c                   15.1727(7)
_cell_angle_alpha                77.135(4)
_cell_angle_beta                 81.131(4)
_cell_angle_gamma                89.347(4)
_cell_volume                     1604.99(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      66.62

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.142

_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6480
_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            16858
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         66.730
_diffrn_reflns_theta_full        66.730
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_point_group_measured_fraction_full 0.727
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

#==========================================================================
# 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             8272
_reflns_number_gt                7817
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8272
_refine_ls_number_parameters     849
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1998
_refine_ls_wR_factor_gt          0.1962
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_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)+(0.1023P)²+9.5122P] 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   geom

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'
P P 0.2955 0.4335 '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
Sb1 Sb 0.62338(8) 1.08351(7) 0.13806(6) 0.0375(3) Uani 1 1 d . . . . .
Mn1 Mn 0.32418(19) 0.38551(15) 0.58678(12) 0.0187(4) Uani 1 1 d . . . . .
C1' C 0.1139(14) 0.7164(11) 0.4001(9) 0.025(3) Uani 1 1 d . . . . .
P1 P 0.2884(3) 0.6647(3) 0.4298(2) 0.0227(6) Uani 1 1 d . . . . .
F1 F 0.5556(18) 1.1305(14) 0.0240(8) 0.081(4) Uani 1 1 d . . . . .
O1 O 0.2681(10) 0.5613(7) 0.5084(6) 0.0264(18) Uani 1 1 d . . . . .
N1 N 0.2341(12) 0.4915(9) 0.7776(7) 0.023(2) Uani 1 1 d . . . . .
C1 C 0.1324(14) 0.4377(11) 0.7475(8) 0.023(2) Uani 1 1 d . . . . .
C2' C 0.0933(15) 0.7652(14) 0.3123(10) 0.037(3) Uani 1 1 d . . . . .
H2' H 0.170403 0.769670 0.262976 0.045 Uiso 1 1 calc R U . . .
P2 P 0.3509(3) 0.1103(2) 0.7458(2) 0.0206(6) Uani 1 1 d . . . . .
F2 F 0.751(2) 0.9830(17) 0.0859(11) 0.108(6) Uani 1 1 d . . . . .
O2 O 0.3696(9) 0.2103(7) 0.6622(6) 0.0249(18) Uani 1 1 d . . . . .
N2 N 0.1436(10) 0.3904(8) 0.6727(7) 0.019(2) Uani 1 1 d . . . . .
C2 C -0.0146(14) 0.4207(10) 0.7972(9) 0.023(3) Uani 1 1 d . . . . .
F3 F 0.476(2) 0.9658(17) 0.1713(12) 0.105(6) Uani 1 1 d . . . . .
N3 N -0.0237(11) 0.2867(9) 0.6083(7) 0.024(2) Uani 1 1 d . . . . .
C3' C -0.0407(17) 0.8081(13) 0.2959(11) 0.039(3) Uani 1 1 d . . . . .
H3' H -0.056839 0.839029 0.234927 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0799(15) 0.4470(12) 0.8763(10) 0.030(3) Uani 1 1 d . . . . .
H3 H -0.028498 0.489332 0.908475 0.036 Uiso 1 1 calc R U . . .
F4 F 0.6922(16) 1.0313(15) 0.2488(9) 0.081(4) Uani 1 1 d . . . . .
N4 N 0.2134(11) 0.3065(8) 0.5146(7) 0.020(2) Uani 1 1 d . . . . .
C4' C -0.1507(17) 0.8058(14) 0.3680(12) 0.042(4) Uani 1 1 d . . . . .
H4' H -0.241503 0.838024 0.357237 0.050 Uiso 1 1 calc R U . . .
C4 C -0.2218(15) 0.4117(12) 0.9094(10) 0.030(3) Uani 1 1 d . . . . .
H4 H -0.267933 0.429490 0.964867 0.036 Uiso 1 1 calc R U . . .
C5' C -0.1282(16) 0.7569(13) 0.4550(10) 0.035(3) Uani 1 1 d . . . . .
H5' H -0.205373 0.754082 0.503991 0.042 Uiso 1 1 calc R U . . .
F5 F 0.4946(13) 1.1833(12) 0.1887(12) 0.083(5) Uani 1 1 d . . . . .
N5 N 0.4089(11) 0.2790(9) 0.3988(7) 0.023(2) Uani 1 1 d . . . . .
C5 C -0.2967(15) 0.3509(14) 0.8628(11) 0.037(3) Uani 1 1 d . . . . .
H5 H -0.394643 0.328628 0.886240 0.044 Uiso 1 1 calc R U . . .
C6' C 0.0015(16) 0.7119(12) 0.4741(11) 0.033(3) Uani 1 1 d . . . . .
H6' H 0.015397 0.678661 0.535225 0.039 Uiso 1 1 calc R U . . .
F6 F 0.7624(13) 1.2018(13) 0.1046(10) 0.075(4) Uani 1 1 d . . . . .
N6 N 0.5002(11) 0.3839(8) 0.5000(7) 0.022(2) Uani 1 1 d . . . . .
C6 C -0.2327(15) 0.3210(11) 0.7821(9) 0.028(3) Uani 1 1 d . . . . .
H6 H -0.283547 0.276663 0.751077 0.033 Uiso 1 1 calc R U . . .
N7 N 0.6637(11) 0.4915(9) 0.5615(7) 0.023(2) Uani 1 1 d . . . . .
C7' C 0.3791(14) 0.7873(10) 0.4562(10) 0.028(3) Uani 1 1 d . . . . .
C7 C -0.0905(14) 0.3595(10) 0.7492(9) 0.024(3) Uani 1 1 d . . . . .
N8 N 0.4288(11) 0.4663(9) 0.6582(7) 0.021(2) Uani 1 1 d . . . . .
C8' C 0.3870(15) 0.8980(11) 0.3977(10) 0.031(3) Uani 1 1 d . . . . .
H8' H 0.342941 0.912363 0.344046 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0100(13) 0.3421(10) 0.6705(8) 0.020(2) Uani 1 1 d . . . . .
C9 C 0.0709(13) 0.2712(10) 0.5366(8) 0.022(2) Uani 1 1 d . . . . .
C9' C 0.4623(17) 0.9874(13) 0.4205(11) 0.040(4) Uani 1 1 d . . . . .
H9' H 0.475824 1.062509 0.380183 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0350(15) 0.2085(10) 0.4711(9) 0.025(3) Uani 1 1 d . . . . .
C10' C 0.5151(15) 0.9659(12) 0.5001(11) 0.033(3) Uani 1 1 d . . . . .
H10' H 0.560555 1.028674 0.516308 0.040 Uiso 1 1 calc R U . . .
C11' C 0.5065(16) 0.8593(12) 0.5580(11) 0.036(3) Uani 1 1 d . . . . .
H11' H 0.548536 0.846633 0.612353 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0909(14) 0.1543(12) 0.4603(9) 0.028(3) Uani 1 1 d . . . . .
H11 H -0.176315 0.153955 0.503094 0.033 Uiso 1 1 calc R U . . .
C12' C 0.4344(16) 0.7684(11) 0.5360(9) 0.030(3) Uani 1 1 d . . . . .
H12' H 0.423810 0.693482 0.576629 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0920(16) 0.1020(15) 0.3890(11) 0.039(3) Uani 1 1 d . . . . .
H12 H -0.177907 0.065523 0.381545 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1629(14) 0.2061(11) 0.4090(9) 0.025(3) Uani 1 1 d . . . . .
C15' C 0.599(2) 0.652(2) 0.2131(15) 0.071(6) Uani 1 1 d . . . . .
H15' H 0.688364 0.690055 0.184052 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1656(15) 0.1526(12) 0.3355(10) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.251844 0.150482 0.293912 0.037 Uiso 1 1 calc R U . . .
C14' C 0.5212(18) 0.6898(18) 0.2864(12) 0.049(4) Uani 1 1 d . . . . .
H14' H 0.554764 0.754338 0.306493 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0371(15) 0.1024(13) 0.3254(10) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.035213 0.067417 0.274819 0.041 Uiso 1 1 calc R U . . .
C13' C 0.3924(16) 0.6307(12) 0.3294(9) 0.032(3) Uani 1 1 d . . . . .
C19' C 0.2551(13) -0.0126(11) 0.7254(9) 0.023(3) Uani 1 1 d . . . . .
C19 C 0.7174(15) 0.3336(13) 0.2905(9) 0.032(3) Uani 1 1 d . . . . .
H19 H 0.667105 0.288156 0.259985 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6558(14) 0.3599(11) 0.3732(9) 0.025(3) Uani 1 1 d . . . . .
C18' C 0.3397(19) 0.5418(13) 0.2952(10) 0.039(3) Uani 1 1 d . . . . .
H18' H 0.247932 0.505998 0.321192 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5104(13) 0.3343(11) 0.4239(8) 0.023(3) Uani 1 1 d . . . . .
C17' C 0.423(2) 0.5054(15) 0.2224(12) 0.047(4) Uani 1 1 d . . . . .
H17' H 0.389643 0.441925 0.200591 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2745(14) 0.2669(9) 0.4388(8) 0.022(2) Uani 1 1 d . . . . .
C16' C 0.5526(19) 0.5616(18) 0.1819(10) 0.049(4) Uani 1 1 d . . . . .
H16' H 0.609205 0.536960 0.132269 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8583(17) 0.3783(14) 0.2548(10) 0.041(4) Uani 1 1 d . . . . .
H20 H 0.905800 0.361893 0.199151 0.049 Uiso 1 1 calc R U . . .
Cl1S Cl 0.8862(5) 0.6875(4) 0.0042(3) 0.0551(11) Uani 1 1 d . . . . .
C20' C 0.2027(14) 0.0003(12) 0.6438(9) 0.028(3) Uani 1 1 d . . . . .
H20' H 0.215848 0.072578 0.599786 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9287(16) 0.4462(14) 0.3001(11) 0.040(3) Uani 1 1 d . . . . .
H21 H 1.021834 0.478396 0.273063 0.048 Uiso 1 1 calc R U . . .
C21' C 0.1297(16) -0.0946(13) 0.6264(9) 0.034(3) Uani 1 1 d . . . . .
H21' H 0.092102 -0.086928 0.570783 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8679(14) 0.4681(13) 0.3824(10) 0.034(3) Uani 1 1 d . . . . .
H22 H 0.918696 0.511888 0.413858 0.041 Uiso 1 1 calc R U . . .
C22' C 0.1131(16) -0.1997(15) 0.6914(12) 0.041(4) Uani 1 1 d . . . . .
H22' H 0.065989 -0.264714 0.679369 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7292(15) 0.4239(11) 0.4185(9) 0.026(3) Uani 1 1 d . . . . .
C23' C 0.1630(15) -0.2104(12) 0.7714(10) 0.033(3) Uani 1 1 d . . . . .
H23' H 0.148287 -0.282053 0.816071 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6303(13) 0.4363(11) 0.4993(8) 0.024(3) Uani 1 1 d . . . . .
C24' C 0.2360(15) -0.1171(11) 0.7891(10) 0.028(3) Uani 1 1 d . . . . .
H24' H 0.272575 -0.125602 0.845154 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5695(13) 0.5040(10) 0.6323(8) 0.022(2) Uani 1 1 d . . . . .
C25' C 0.5225(13) 0.0571(10) 0.7739(9) 0.025(3) Uani 1 1 d . . . . .
C26 C 0.6042(13) 0.5699(10) 0.6986(9) 0.022(2) Uani 1 1 d . . . . .
C26' C 0.5432(14) 0.0024(13) 0.8608(9) 0.029(3) Uani 1 1 d . . . . .
H26' H 0.465392 -0.007169 0.910141 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7235(15) 0.6837(13) 0.7776(10) 0.034(3) Uani 1 1 d . . . . .
H28 H 0.806774 0.723846 0.784972 0.041 Uiso 1 1 calc R U . . .
C28' C 0.7931(14) -0.0268(12) 0.8029(11) 0.033(3) Uani 1 1 d . . . . .
H28' H 0.885204 -0.056560 0.813113 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7312(14) 0.6291(12) 0.7052(9) 0.028(3) Uani 1 1 d . . . . .
H27 H 0.816984 0.631159 0.662361 0.033 Uiso 1 1 calc R U . . .
C27' C 0.6822(17) -0.0400(13) 0.8765(10) 0.036(3) Uani 1 1 d . . . . .
H27' H 0.698560 -0.076767 0.936364 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5969(16) 0.6820(12) 0.8406(10) 0.035(3) Uani 1 1 d . . . . .
H29 H 0.596848 0.721750 0.888778 0.042 Uiso 1 1 calc R U . . .
C29' C 0.7745(16) 0.0271(15) 0.7172(12) 0.041(4) Uani 1 1 d . . . . .
H29' H 0.852590 0.035142 0.668042 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4725(15) 0.6245(12) 0.8347(10) 0.030(3) Uani 1 1 d . . . . .
H30 H 0.387274 0.623003 0.877935 0.036 Uiso 1 1 calc R U . . .
C30' C 0.6380(14) 0.0715(12) 0.7011(9) 0.028(3) Uani 1 1 d . . . . .
H30' H 0.624250 0.111028 0.641308 0.033 Uiso 1 1 calc R U . . .
Cl2S Cl 1.1545(5) 0.5232(3) 0.0358(3) 0.0525(10) Uani 1 1 d . . . . .
C31 C 0.4780(14) 0.5684(11) 0.7617(8) 0.024(3) Uani 1 1 d . . . . .
C31' C 0.2502(14) 0.1492(10) 0.8465(9) 0.025(3) Uani 1 1 d . . . . .
C32 C 0.3692(13) 0.5053(10) 0.7340(8) 0.022(2) Uani 1 1 d . . . . .
C33' C 0.0176(16) 0.1674(13) 0.9375(11) 0.038(3) Uani 1 1 d . . . . .
H33' H -0.084353 0.156872 0.948792 0.046 Uiso 1 1 calc R U . . .
C34' C 0.0899(15) 0.2169(13) 0.9947(10) 0.035(3) Uani 1 1 d . . . . .
H34' H 0.036650 0.238546 1.046810 0.042 Uiso 1 1 calc R U . . .
C35' C 0.2362(19) 0.2344(15) 0.9762(12) 0.046(4) Uani 1 1 d . . . . .
H35' H 0.283894 0.270131 1.014390 0.055 Uiso 1 1 calc R U . . .
C36' C 0.3147(15) 0.2002(12) 0.9024(11) 0.035(3) Uani 1 1 d . . . . .
H36' H 0.416368 0.212637 0.890401 0.041 Uiso 1 1 calc R U . . .
C1S C 1.1734(14) 0.8998(7) 0.0521(8) 0.065(6) Uani 1 1 d G . . . .
C2S C 1.0476(11) 0.8521(8) 0.0358(7) 0.049(4) Uani 1 1 d G . . . .
C6S C 1.0420(9) 0.7352(8) 0.0307(7) 0.029(3) Uiso 1 1 d G . . . .
C5S C 1.1621(11) 0.6661(6) 0.0419(7) 0.047(4) Uani 1 1 d G . . . .
C4S C 1.2879(9) 0.7138(9) 0.0582(7) 0.047(4) Uani 1 1 d G . . . .
C3S C 1.2935(11) 0.8306(10) 0.0634(8) 0.060(6) Uani 1 1 d G . . . .
C32' C 0.1016(15) 0.1340(11) 0.8629(10) 0.030(3) Uani 1 1 d . . . . .
H32' H 0.055517 0.100414 0.822827 0.036 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
Sb1 F6 1.845(12) . ?
Sb1 F4 1.866(13) . ?
Sb1 F5 1.870(11) . ?
Sb1 F2 1.880(13) . ?
Sb1 F3 1.890(13) . ?
Sb1 F1 1.900(12) . ?
Mn1 N6 1.949(10) . ?
Mn1 N8 1.959(11) . ?
Mn1 N2 1.981(10) . ?
Mn1 N4 1.990(10) . ?
Mn1 O2 2.188(9) . ?
Mn1 O1 2.237(9) . ?
C1' C2' 1.37(2) . ?
C1' C6' 1.41(2) . ?
C1' P1 1.826(14) . ?
P1 O1 1.489(9) . ?
P1 C13' 1.798(14) . ?
P1 C7' 1.826(12) . ?
N1 C32 1.330(16) . ?
N1 C1 1.338(18) . ?
C1 N2 1.359(16) . ?
C1 C2 1.459(17) . ?
C2' C3' 1.39(2) . ?
P2 O2 1.512(9) . ?
P2 C25' 1.797(13) . ?
P2 C31' 1.814(13) . ?
P2 C19' 1.814(12) . ?
N2 C8 1.389(16) . ?
C2 C3 1.358(19) . ?
C2 C7 1.399(18) . ?
N3 C8 1.334(16) . ?
N3 C9 1.339(16) . ?
C3' C4' 1.38(2) . ?
C3 C4 1.382(19) . ?
N4 C9 1.372(15) . ?
N4 C16 1.377(16) . ?
C4' C5' 1.36(2) . ?
C4 C5 1.37(2) . ?
C5' C6' 1.37(2) . ?
N5 C17 1.306(17) . ?
N5 C16 1.307(16) . ?
C5 C6 1.39(2) . ?
N6 C24 1.370(16) . ?
N6 C17 1.394(16) . ?
C6 C7 1.393(18) . ?
N7 C25 1.316(16) . ?
N7 C24 1.332(17) . ?
C7' C12' 1.36(2) . ?
C7' C8' 1.394(19) . ?
C7 C8 1.453(17) . ?
N8 C25 1.367(16) . ?
N8 C32 1.368(16) . ?
C8' C9' 1.40(2) . ?
C9 C10 1.440(17) . ?
C9' C10' 1.35(2) . ?
C10 C11 1.395(18) . ?
C10 C15 1.411(18) . ?
C10' C11' 1.35(2) . ?
C11' C12' 1.39(2) . ?
C11 C12 1.36(2) . ?
C12 C13 1.426(19) . ?
C15 C14 1.392(19) . ?
C15 C16 1.453(18) . ?
C15' C16' 1.35(3) . ?
C15' C14' 1.39(2) . ?
C14 C13 1.39(2) . ?
C14' C13' 1.39(2) . ?
C13' C18' 1.39(2) . ?
C19' C24' 1.374(18) . ?
C19' C20' 1.38(2) . ?
C19 C18 1.396(18) . ?
C19 C20 1.41(2) . ?
C18 C23 1.38(2) . ?
C18 C17 1.458(16) . ?
C18' C17' 1.39(2) . ?
C17' C16' 1.38(3) . ?
C20 C21 1.39(2) . ?
Cl1S C6S 1.706(9) . ?
C20' C21' 1.41(2) . ?
C21 C22 1.37(2) . ?
C21' C22' 1.39(2) . ?
C22 C23 1.389(18) . ?
C22' C23' 1.35(2) . ?
C23 C24 1.453(17) . ?
C23' C24' 1.39(2) . ?
C25 C26 1.472(17) . ?
C25' C26' 1.37(2) . ?
C25' C30' 1.404(17) . ?
C26 C31 1.400(17) . ?
C26 C27 1.413(17) . ?
C26' C27' 1.42(2) . ?
C28 C27 1.38(2) . ?
C28 C29 1.40(2) . ?
C28' C29' 1.35(2) . ?
C28' C27' 1.39(2) . ?
C29 C30 1.38(2) . ?
C29' C30' 1.41(2) . ?
C30 C31 1.403(19) . ?
Cl2S C5S 1.699(8) . ?
C31 C32 1.433(19) . ?
C31' C36' 1.35(2) . ?
C31' C32' 1.384(19) . ?
C33' C34' 1.40(2) . ?
C33' C32' 1.40(2) . ?
C34' C35' 1.37(2) . ?
C35' C36' 1.38(2) . ?
C1S C2S 1.3900 . ?
C1S C3S 1.3900 . ?
C2S C6S 1.3900 . ?
C6S C5S 1.3900 . ?
C5S C4S 1.3900 . ?
C4S C3S 1.3900 . ?

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
F6 Sb1 F4 89.7(7) . . ?
F6 Sb1 F5 89.9(6) . . ?
F4 Sb1 F5 91.5(8) . . ?
F6 Sb1 F2 90.5(8) . . ?
F4 Sb1 F2 89.3(8) . . ?
F5 Sb1 F2 179.1(9) . . ?
F6 Sb1 F3 178.2(10) . . ?
F4 Sb1 F3 91.5(8) . . ?
F5 Sb1 F3 88.7(8) . . ?
F2 Sb1 F3 90.9(10) . . ?
F6 Sb1 F1 91.4(7) . . ?
F4 Sb1 F1 177.6(8) . . ?
F5 Sb1 F1 90.7(7) . . ?
F2 Sb1 F1 88.5(7) . . ?
F3 Sb1 F1 87.5(8) . . ?
N6 Mn1 N8 90.2(4) . . ?
N6 Mn1 N2 178.6(4) . . ?
N8 Mn1 N2 90.1(4) . . ?
N6 Mn1 N4 91.0(4) . . ?
N8 Mn1 N4 178.4(4) . . ?
N2 Mn1 N4 88.7(4) . . ?
N6 Mn1 O2 90.0(4) . . ?
N8 Mn1 O2 94.1(4) . . ?
N2 Mn1 O2 91.4(4) . . ?
N4 Mn1 O2 87.0(4) . . ?
N6 Mn1 O1 91.3(4) . . ?
N8 Mn1 O1 88.2(4) . . ?
N2 Mn1 O1 87.3(4) . . ?
N4 Mn1 O1 90.7(4) . . ?
O2 Mn1 O1 177.3(4) . . ?
C2' C1' C6' 120.8(13) . . ?
C2' C1' P1 123.0(10) . . ?
C6' C1' P1 116.0(11) . . ?
O1 P1 C13' 112.0(6) . . ?
O1 P1 C1' 110.3(5) . . ?
C13' P1 C1' 107.5(6) . . ?
O1 P1 C7' 112.0(6) . . ?
C13' P1 C7' 107.8(7) . . ?
C1' P1 C7' 107.0(6) . . ?
P1 O1 Mn1 154.3(6) . . ?
C32 N1 C1 121.7(11) . . ?
N1 C1 N2 129.1(11) . . ?
N1 C1 C2 121.2(11) . . ?
N2 C1 C2 109.8(11) . . ?
C1' C2' C3' 119.6(13) . . ?
O2 P2 C25' 111.2(5) . . ?
O2 P2 C31' 113.3(5) . . ?
C25' P2 C31' 107.7(6) . . ?
O2 P2 C19' 110.8(6) . . ?
C25' P2 C19' 106.6(6) . . ?
C31' P2 C19' 106.9(6) . . ?
P2 O2 Mn1 153.2(5) . . ?
C1 N2 C8 108.3(10) . . ?
C1 N2 Mn1 124.8(8) . . ?
C8 N2 Mn1 126.8(8) . . ?
C3 C2 C7 120.4(12) . . ?
C3 C2 C1 133.2(12) . . ?
C7 C2 C1 106.3(11) . . ?
C8 N3 C9 123.2(11) . . ?
C4' C3' C2' 120.0(14) . . ?
C2 C3 C4 119.3(13) . . ?
C9 N4 C16 109.0(10) . . ?
C9 N4 Mn1 126.7(8) . . ?
C16 N4 Mn1 123.9(8) . . ?
C5' C4' C3' 119.5(15) . . ?
C5 C4 C3 120.5(13) . . ?
C4' C5' C6' 122.4(14) . . ?
C17 N5 C16 125.1(11) . . ?
C4 C5 C6 121.8(13) . . ?
C5' C6' C1' 117.6(14) . . ?
C24 N6 C17 108.5(10) . . ?
C24 N6 Mn1 126.8(8) . . ?
C17 N6 Mn1 124.5(8) . . ?
C7 C6 C5 116.7(13) . . ?
C25 N7 C24 122.2(11) . . ?
C12' C7' C8' 121.0(12) . . ?
C12' C7' P1 118.2(10) . . ?
C8' C7' P1 120.8(11) . . ?
C6 C7 C2 121.3(12) . . ?
C6 C7 C8 131.8(12) . . ?
C2 C7 C8 106.7(10) . . ?
C25 N8 C32 110.1(11) . . ?
C25 N8 Mn1 123.8(8) . . ?
C32 N8 Mn1 125.6(8) . . ?
C7' C8' C9' 117.9(14) . . ?
N3 C8 N2 126.9(11) . . ?
N3 C8 C7 124.2(11) . . ?
N2 C8 C7 108.9(10) . . ?
N3 C9 N4 127.5(11) . . ?
N3 C9 C10 122.9(11) . . ?
N4 C9 C10 109.6(10) . . ?
C10' C9' C8' 119.4(14) . . ?
C11 C10 C15 119.8(12) . . ?
C11 C10 C9 134.0(12) . . ?
C15 C10 C9 106.2(11) . . ?
C9' C10' C11' 123.1(14) . . ?
C10' C11' C12' 118.4(15) . . ?
C12 C11 C10 120.4(13) . . ?
C7' C12' C11' 119.9(12) . . ?
C11 C12 C13 119.4(13) . . ?
C14 C15 C10 121.2(12) . . ?
C14 C15 C16 131.8(12) . . ?
C10 C15 C16 107.0(11) . . ?
C16' C15' C14' 122.1(19) . . ?
C13 C14 C15 117.4(12) . . ?
C15' C14' C13' 118.2(18) . . ?
C14 C13 C12 121.8(13) . . ?
C18' C13' C14' 120.2(14) . . ?
C18' C13' P1 117.5(12) . . ?
C14' C13' P1 122.4(12) . . ?
C24' C19' C20' 120.4(12) . . ?
C24' C19' P2 121.1(10) . . ?
C20' C19' P2 118.6(10) . . ?
C18 C19 C20 116.2(13) . . ?
C23 C18 C19 122.1(12) . . ?
C23 C18 C17 108.3(11) . . ?
C19 C18 C17 129.5(12) . . ?
C13' C18' C17' 119.5(16) . . ?
N5 C17 N6 127.6(11) . . ?
N5 C17 C18 125.1(11) . . ?
N6 C17 C18 107.3(11) . . ?
C16' C17' C18' 119.9(16) . . ?
N5 C16 N4 127.6(11) . . ?
N5 C16 C15 124.2(11) . . ?
N4 C16 C15 108.2(10) . . ?
C15' C16' C17' 119.9(15) . . ?
C21 C20 C19 120.7(13) . . ?
C19' C20' C21' 119.3(13) . . ?
C22 C21 C20 122.0(13) . . ?
C22' C21' C20' 119.3(14) . . ?
C21 C22 C23 117.6(14) . . ?
C23' C22' C21' 120.7(14) . . ?
C18 C23 C22 121.2(12) . . ?
C18 C23 C24 106.4(11) . . ?
C22 C23 C24 132.3(13) . . ?
C22' C23' C24' 120.4(14) . . ?
N7 C24 N6 126.4(11) . . ?
N7 C24 C23 124.1(11) . . ?
N6 C24 C23 109.5(11) . . ?
C19' C24' C23' 119.9(13) . . ?
N7 C25 N8 130.2(12) . . ?
N7 C25 C26 122.3(11) . . ?
N8 C25 C26 107.5(10) . . ?
C26' C25' C30' 120.1(12) . . ?
C26' C25' P2 123.3(9) . . ?
C30' C25' P2 116.6(10) . . ?
C31 C26 C27 121.5(12) . . ?
C31 C26 C25 106.3(10) . . ?
C27 C26 C25 132.2(12) . . ?
C25' C26' C27' 119.6(12) . . ?
C27 C28 C29 122.3(13) . . ?
C29' C28' C27' 122.1(14) . . ?
C28 C27 C26 116.1(12) . . ?
C28' C27' C26' 118.9(14) . . ?
C30 C29 C28 122.0(13) . . ?
C28' C29' C30' 119.4(13) . . ?
C29 C30 C31 116.6(13) . . ?
C25' C30' C29' 119.9(13) . . ?
C26 C31 C30 121.5(12) . . ?
C26 C31 C32 107.4(11) . . ?
C30 C31 C32 131.1(12) . . ?
C36' C31' C32' 119.0(12) . . ?
C36' C31' P2 122.0(10) . . ?
C32' C31' P2 118.8(11) . . ?
N1 C32 N8 128.6(12) . . ?
N1 C32 C31 122.7(11) . . ?
N8 C32 C31 108.7(10) . . ?
C34' C33' C32' 117.5(13) . . ?
C35' C34' C33' 120.6(13) . . ?
C34' C35' C36' 120.1(16) . . ?
C31' C36' C35' 121.5(14) . . ?
C2S C1S C3S 120.0 . . ?
C1S C2S C6S 120.0 . . ?
C5S C6S C2S 120.0 . . ?
C5S C6S Cl1S 123.6(6) . . ?
C2S C6S Cl1S 116.3(6) . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S Cl2S 119.8(6) . . ?
C4S C5S Cl2S 120.2(6) . . ?
C3S C4S C5S 120.0 . . ?
C4S C3S C1S 120.0 . . ?
C31' C32' C33' 121.3(14) . . ?

_refine_diff_density_max         2.966
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.156


# start Validation Reply Form
_vrf_PLAT915_DM_Kyle_PcMnPh3PO_0m_a 
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         49 %     
RESPONSE: Instrumental restrictions from obtaining full laue completeness.
;
_vrf_PLAT971_DM_Kyle_PcMnPh3PO_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From Sb1             3.07 eA-3  
RESPONSE: Q-peaks along Sb-F bonds cannot be modeled as atoms.
;
