# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404879'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;
;
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C20 H20 Mn4 P4, C H2 Cl2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C21 H22 Cl2 Mn4 P4'
_chemical_formula_weight         688.93
_chemical_compound_source        'see text'
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H44Mn8P8Cl4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_symmetry_Int_Tables_number      15
_cell_length_a                   40.9164(6)
_cell_length_b                   9.3302(1)
_cell_length_c                   27.2353(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.922(2)
_cell_angle_gamma                90
_cell_volume                     9270.5(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    18003
_cell_measurement_temperature    123.1(6)
_cell_measurement_theta_max      66.4324
_cell_measurement_theta_min      3.6272
_cell_special_details            
;
;
_exptl_absorpt_coefficient_mu    22.144
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.032
# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.5337
_exptl_crystal_size_mid          0.1091
_exptl_crystal_size_min          0.0262
_exptl_crystal_size_rad          ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
# number of measured reflections (redundant set)
_diffrn_reflns_number            25380
_diffrn_reflns_reduction_process 
;
;
_diffrn_reflns_theta_full        66.54
_diffrn_reflns_theta_max         66.54
_diffrn_reflns_theta_min         3.64
_diffrn_ambient_temperature      123.1(6)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00  -21.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4431  125.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00   92.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431 -125.0000  120.0000 158

#__ type_ start__ end____ width___ exp.time_
  3 omega   21.00  117.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   38.0000   60.0000 192

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   81.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000    0.0000 138

#__ type_ start__ end____ width___ exp.time_
  5 omega   96.00  167.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -90.0000 142

#__ type_ start__ end____ width___ exp.time_
  6 omega   24.00   84.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   66.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega   10.00   82.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   60.0000 144

#__ type_ start__ end____ width___ exp.time_
  9 omega   28.00   93.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 130

#__ type_ start__ end____ width___ exp.time_
 10 omega   46.00   87.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 11 omega   28.00   78.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00   80.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   90.0000 134

#__ type_ start__ end____ width___ exp.time_
 13 omega   27.00   72.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega  -71.00   33.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4431   57.0000    0.0000 208

#__ type_ start__ end____ width___ exp.time_
 15 omega   15.00  117.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   38.0000 -180.0000 204

#__ type_ start__ end____ width___ exp.time_
 16 omega   12.00  115.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000  -60.0000 206

#__ type_ start__ end____ width___ exp.time_
 17 omega   66.00   95.00   0.5000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 58
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0169605000
_diffrn_orient_matrix_UB_12      0.1426827000
_diffrn_orient_matrix_UB_13      0.0055772000
_diffrn_orient_matrix_UB_21      0.0187748000
_diffrn_orient_matrix_UB_22      -0.0172764000
_diffrn_orient_matrix_UB_23      0.0630924000
_diffrn_orient_matrix_UB_31      0.0337975000
_diffrn_orient_matrix_UB_32      0.0813043000
_diffrn_orient_matrix_UB_33      0.0036143000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
# number of observed reflections (> n sig(I))
_reflns_number_gt                6872
# number of unique reflections
_reflns_number_total             8019
_reflns_odcompleteness_completeness 96.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>2σ(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8019
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1021
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C19)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn Uani 0.34436(1) -0.32662(6) 0.68937(2) 1.000 0.0116(2) . .
Mn2 Mn Uani 0.30377(1) -0.08215(6) 0.65220(2) 1.000 0.0113(2) . .
Mn3 Mn Uani 0.27091(1) -0.34146(6) 0.62836(2) 1.000 0.0111(2) . .
Mn4 Mn Uani 0.30052(1) -0.23762(6) 0.73306(2) 1.000 0.0108(2) . .
P1 P Uani 0.31169(2) -0.25577(10) 0.60195(3) 1.000 0.0132(3) . .
P2 P Uani 0.34953(2) -0.12424(10) 0.73553(3) 1.000 0.0140(3) . .
P3 P Uani 0.30525(2) -0.45992(10) 0.70634(3) 1.000 0.0127(3) . .
P4 P Uani 0.25335(2) -0.14919(10) 0.65861(3) 1.000 0.0132(3) . .
C1 C Uani 0.39929(9) -0.3061(4) 0.69741(15) 1.000 0.0195(11) . .
C2 C Uani 0.38040(9) -0.4077(4) 0.65641(15) 1.000 0.0200(11) . .
C3 C Uani 0.37047(10) -0.5220(4) 0.68127(17) 1.000 0.0232(11) . .
C4 C Uani 0.38406(10) -0.4903(4) 0.73842(16) 1.000 0.0235(11) . .
C5 C Uani 0.40207(9) -0.3570(4) 0.74815(15) 1.000 0.0209(11) . .
C6 C Uani 0.33383(10) 0.0975(4) 0.64147(15) 1.000 0.0203(11) . .
C7 C Uani 0.31630(12) 0.1433(4) 0.67354(16) 1.000 0.0231(11) . .
C8 C Uani 0.27816(11) 0.1281(4) 0.64129(16) 1.000 0.0233(12) . .
C9 C Uani 0.27196(10) 0.0735(4) 0.58892(15) 1.000 0.0210(11) . .
C10 C Uani 0.30634(10) 0.0566(4) 0.58954(14) 1.000 0.0179(11) . .
C11 C Uani 0.21444(9) -0.4119(4) 0.59657(15) 1.000 0.0215(11) . .
C12 C Uani 0.21826(10) -0.3350(4) 0.55463(15) 1.000 0.0250(11) . .
C13 C Uani 0.24336(10) -0.4103(4) 0.54215(14) 1.000 0.0206(8) . .
C14 C Uani 0.25538(10) -0.5325(4) 0.57665(15) 1.000 0.0201(11) . .
C15 C Uani 0.23707(9) -0.5335(4) 0.60990(14) 1.000 0.0182(10) . .
C16 C Uani 0.32568(10) -0.2825(4) 0.82073(14) 1.000 0.0196(8) . .
C17 C Uani 0.31997(10) -0.1337(4) 0.81315(14) 1.000 0.0200(9) . .
C18 C Uani 0.28214(11) -0.1091(4) 0.78261(14) 1.000 0.0221(11) . .
C19 C Uani 0.26433(10) -0.2441(4) 0.77174(15) 1.000 0.0182(8) . .
C20 C Uani 0.29133(10) -0.3509(4) 0.79585(14) 1.000 0.0188(11) . .
Mn5 Mn Uani 0.37795(1) -0.67658(6) 0.50732(2) 1.000 0.0115(2) . .
Mn6 Mn Uani 0.42061(1) -0.91023(6) 0.55146(2) 1.000 0.0120(2) . .
Mn7 Mn Uani 0.43541(1) -0.73207(6) 0.48516(2) 1.000 0.0118(2) . .
Mn8 Mn Uani 0.44784(1) -0.64431(6) 0.58765(2) 1.000 0.0113(2) . .
P5 P Uani 0.38513(2) -0.86547(10) 0.46242(3) 1.000 0.0135(3) . .
P6 P Uani 0.40143(2) -0.75315(10) 0.59458(3) 1.000 0.0129(3) . .
P7 P Uani 0.47522(2) -0.82331(10) 0.56635(3) 1.000 0.0133(3) . .
P8 P Uani 0.42009(2) -0.52199(10) 0.50877(3) 1.000 0.0133(3) . .
C21 C Uani 0.33366(9) -0.6019(4) 0.52532(14) 1.000 0.0214(13) . .
C22 C Uani 0.34310(9) -0.4919(4) 0.49914(16) 1.000 0.0225(11) . .
C23 C Uani 0.33596(9) -0.5410(4) 0.44567(15) 1.000 0.0193(10) . .
C24 C Uani 0.32215(9) -0.6810(4) 0.43973(14) 1.000 0.0167(10) . .
C25 C Uani 0.32118(9) -0.7203(4) 0.48908(14) 1.000 0.0179(10) . .
C26 C Uani 0.39665(11) -1.0707(4) 0.58435(16) 1.000 0.0220(12) . .
C27 C Uani 0.39153(11) -1.1143(4) 0.53238(16) 1.000 0.0236(12) . .
C28 C Uani 0.42645(11) -1.1331(4) 0.53394(16) 1.000 0.0230(11) . .
C29 C Uani 0.45318(10) -1.1014(4) 0.58797(16) 1.000 0.0216(11) . .
C30 C Uani 0.43508(10) -1.0601(4) 0.61902(15) 1.000 0.0199(11) . .
C31 C Uani 0.46262(10) -0.6012(4) 0.44812(14) 1.000 0.0192(11) . .
C32 C Uani 0.42757(10) -0.6421(4) 0.40652(14) 1.000 0.0186(11) . .
C33 C Uani 0.42665(10) -0.7926(4) 0.40194(15) 1.000 0.0218(11) . .
C34 C Uani 0.46109(10) -0.8463(4) 0.44136(15) 1.000 0.0221(11) . .
C35 C Uani 0.48313(10) -0.7269(4) 0.46943(15) 1.000 0.0186(11) . .
C36 C Uani 0.45522(9) -0.4464(4) 0.63416(14) 1.000 0.0164(10) . .
C37 C Uani 0.48408(9) -0.4586(4) 0.61907(14) 1.000 0.0180(11) . .
C38 C Uani 0.50415(9) -0.5824(4) 0.64394(15) 1.000 0.0205(11) . .
C39 C Uani 0.48763(10) -0.6485(4) 0.67463(14) 1.000 0.0184(10) . .
C40 C Uani 0.45787(9) -0.5617(4) 0.66896(13) 1.000 0.0168(10) . .
Cl1 Cl Uani 0.42606(4) -0.17215(18) 0.24868(7) 1.000 0.0839(6) . .
Cl2 Cl Uani 0.47154(3) 0.0817(2) 0.28293(6) 1.000 0.0746(6) . .
C42 C Uani 0.44439(11) -0.0372(5) 0.29802(16) 1.000 0.0293(14) . .
Cl3 Cl Uani 0.42391(3) -0.21655(12) 0.39459(4) 1.000 0.0304(3) . .
Cl4 Cl Uani 0.34741(3) -0.30389(12) 0.33054(4) 1.000 0.0330(3) . .
C41 C Uani 0.38076(10) -0.2350(4) 0.39449(15) 1.000 0.0232(11) . .
H1 H Uiso 0.40850 -0.21940 0.69220 1.000 0.0230 calc R
H2 H Uiso 0.37530 -0.40140 0.61960 1.000 0.0240 calc R
H3 H Uiso 0.35740 -0.60340 0.66340 1.000 0.0280 calc R
H4 H Uiso 0.38150 -0.54730 0.76450 1.000 0.0290 calc R
H5 H Uiso 0.41370 -0.31060 0.78190 1.000 0.0250 calc R
H6 H Uiso 0.35900 0.09510 0.65290 1.000 0.0250 calc R
H7 H Uiso 0.32800 0.17720 0.70950 1.000 0.0280 calc R
H8 H Uiso 0.26020 0.14990 0.65220 1.000 0.0280 calc R
H9 H Uiso 0.24930 0.05280 0.55960 1.000 0.0250 calc R
H10 H Uiso 0.31020 0.02370 0.56030 1.000 0.0220 calc R
H11 H Uiso 0.19950 -0.38620 0.61260 1.000 0.0260 calc R
H12 H Uiso 0.20640 -0.25010 0.53830 1.000 0.0300 calc R
H13 H Uiso 0.25080 -0.38430 0.51580 1.000 0.0250 calc R
H14 H Uiso 0.27230 -0.60000 0.57730 1.000 0.0240 calc R
H15 H Uiso 0.23960 -0.60250 0.63600 1.000 0.0220 calc R
H16 H Uiso 0.34830 -0.32790 0.83900 1.000 0.0240 calc R
H17 H Uiso 0.33810 -0.06370 0.82610 1.000 0.0240 calc R
H18 H Uiso 0.27080 -0.02030 0.77150 1.000 0.0260 calc R
H19 H Uiso 0.23920 -0.25960 0.75210 1.000 0.0220 calc R
H20 H Uiso 0.28720 -0.44900 0.79540 1.000 0.0230 calc R
H21 H Uiso 0.33530 -0.59780 0.56050 1.000 0.0260 calc R
H22 H Uiso 0.35240 -0.40260 0.51400 1.000 0.0270 calc R
H23 H Uiso 0.33980 -0.48950 0.41950 1.000 0.0230 calc R
H24 H Uiso 0.31490 -0.73820 0.40860 1.000 0.0200 calc R
H25 H Uiso 0.31370 -0.80830 0.49640 1.000 0.0220 calc R
H26 H Uiso 0.37830 -1.05190 0.59460 1.000 0.0270 calc R
H27 H Uiso 0.36900 -1.12870 0.50180 1.000 0.0290 calc R
H28 H Uiso 0.43090 -1.16120 0.50470 1.000 0.0280 calc R
H29 H Uiso 0.47840 -1.10680 0.60080 1.000 0.0260 calc R
H30 H Uiso 0.44620 -1.03110 0.65570 1.000 0.0240 calc R
H31 H Uiso 0.47060 -0.50800 0.45930 1.000 0.0230 calc R
H32 H Uiso 0.40850 -0.58010 0.38580 1.000 0.0220 calc R
H33 H Uiso 0.40700 -0.84720 0.37750 1.000 0.0270 calc R
H34 H Uiso 0.46790 -0.94220 0.44760 1.000 0.0270 calc R
H35 H Uiso 0.50710 -0.73110 0.49720 1.000 0.0230 calc R
H36 H Uiso 0.43760 -0.37440 0.62290 1.000 0.0200 calc R
H37 H Uiso 0.48880 -0.39560 0.59660 1.000 0.0210 calc R
H38 H Uiso 0.52460 -0.61580 0.64100 1.000 0.0250 calc R
H39 H Uiso 0.49510 -0.73320 0.69470 1.000 0.0220 calc R
H40 H Uiso 0.44260 -0.57810 0.68540 1.000 0.0200 calc R
H42A H Uiso 0.45910 -0.08030 0.33380 1.000 0.0350 calc R
H42B H Uiso 0.42460 0.01530 0.30000 1.000 0.0350 calc R
H41A H Uiso 0.37280 -0.14240 0.40120 1.000 0.0280 calc R
H41B H Uiso 0.38310 -0.29920 0.42400 1.000 0.0280 calc R


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P1 2.2384(9) . . yes
Mn1 P2 2.2248(10) . . yes
Mn1 P3 2.2340(11) . . yes
Mn1 C1 2.166(4) . . yes
Mn1 C2 2.180(4) . . yes
Mn1 C3 2.174(4) . . yes
Mn1 C4 2.189(4) . . yes
Mn1 C5 2.190(4) . . yes
Mn2 P1 2.2369(10) . . yes
Mn2 P2 2.2276(9) . . yes
Mn2 P4 2.2371(11) . . yes
Mn2 C6 2.176(4) . . yes
Mn2 C7 2.181(4) . . yes
Mn2 C8 2.180(4) . . yes
Mn2 C9 2.178(4) . . yes
Mn2 C10 2.182(4) . . yes
Mn3 P1 2.2423(11) . . yes
Mn3 P3 2.2370(9) . . yes
Mn3 P4 2.2246(11) . . yes
Mn3 C11 2.170(4) . . yes
Mn3 C12 2.182(4) . . yes
Mn3 C13 2.191(3) . . yes
Mn3 C14 2.180(4) . . yes
Mn3 C15 2.179(4) . . yes
Mn4 P2 2.2411(11) . . yes
Mn4 P3 2.2353(11) . . yes
Mn4 P4 2.2301(10) . . yes
Mn4 C16 2.170(3) . . yes
Mn4 C17 2.182(4) . . yes
Mn4 C18 2.178(4) . . yes
Mn4 C19 2.172(4) . . yes
Mn4 C20 2.183(4) . . yes
C1 C2 1.401(5) . . no
C1 C5 1.416(5) . . no
C1 H1 0.9300 . . no
C2 C3 1.418(6) . . no
C2 H2 0.9300 . . no
C3 C4 1.427(6) . . no
C3 H3 0.9300 . . no
C4 C5 1.408(5) . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 C7 1.424(6) . . no
C6 C10 1.404(5) . . no
C6 H6 0.9300 . . no
C7 C8 1.409(7) . . no
C7 H7 0.9300 . . no
C8 C9 1.425(5) . . no
C8 H8 0.9300 . . no
C9 C10 1.408(6) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 C12 1.416(5) . . no
C11 C15 1.404(5) . . no
C11 H11 0.9300 . . no
C12 C13 1.407(6) . . no
C12 H12 0.9300 . . no
C13 C14 1.416(5) . . no
C13 H13 0.9300 . . no
C14 C15 1.413(6) . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 C17 1.408(5) . . no
C16 C20 1.407(6) . . no
C16 H16 0.9300 . . no
C17 C18 1.405(6) . . no
C17 H17 0.9300 . . no
C18 C19 1.418(6) . . no
C18 H18 0.9300 . . no
C19 C20 1.410(6) . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
Mn5 P5 2.2390(10) . . yes
Mn5 P6 2.2391(9) . . yes
Mn5 P8 2.2347(11) . . yes
Mn5 C21 2.194(4) . . yes
Mn5 C22 2.183(4) . . yes
Mn5 C23 2.181(4) . . yes
Mn5 C24 2.190(4) . . yes
Mn5 C25 2.182(4) . . yes
Mn6 P5 2.2304(9) . . yes
Mn6 P6 2.2310(10) . . yes
Mn6 P7 2.2349(11) . . yes
Mn6 C26 2.191(4) . . yes
Mn6 C27 2.180(4) . . yes
Mn6 C28 2.171(4) . . yes
Mn6 C29 2.179(4) . . yes
Mn6 C30 2.169(4) . . yes
Mn7 P5 2.2387(11) . . yes
Mn7 P7 2.2373(9) . . yes
Mn7 P8 2.2391(11) . . yes
Mn7 C31 2.183(4) . . yes
Mn7 C32 2.185(4) . . yes
Mn7 C33 2.202(4) . . yes
Mn7 C34 2.190(4) . . yes
Mn7 C35 2.181(5) . . yes
Mn8 P6 2.2353(11) . . yes
Mn8 P7 2.2293(11) . . yes
Mn8 P8 2.2356(9) . . yes
Mn8 C36 2.182(4) . . yes
Mn8 C37 2.187(4) . . yes
Mn8 C38 2.190(4) . . yes
Mn8 C39 2.184(4) . . yes
Mn8 C40 2.201(3) . . yes
C21 C22 1.400(5) . . no
C21 C25 1.414(5) . . no
C21 H21 0.9300 . . no
C22 C23 1.425(5) . . no
C22 H22 0.9300 . . no
C23 C24 1.403(5) . . no
C23 H23 0.9300 . . no
C24 C25 1.411(5) . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 C27 1.394(6) . . no
C26 C30 1.425(6) . . no
C26 H26 0.9300 . . no
C27 C28 1.421(7) . . no
C27 H27 0.9300 . . no
C28 C29 1.411(6) . . no
C28 H28 0.9300 . . no
C29 C30 1.407(6) . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C31 C32 1.419(6) . . no
C31 C35 1.406(5) . . no
C31 H31 0.9300 . . no
C32 C33 1.409(5) . . no
C32 H32 0.9300 . . no
C33 C34 1.421(6) . . no
C33 H33 0.9300 . . no
C34 C35 1.419(5) . . no
C34 H34 0.9300 . . no
C35 H35 0.9300 . . no
C36 C37 1.420(6) . . no
C36 C40 1.405(5) . . no
C36 H36 0.9300 . . no
C37 C38 1.401(5) . . no
C37 H37 0.9300 . . no
C38 C39 1.431(6) . . no
C38 H38 0.9300 . . no
C39 C40 1.411(6) . . no
C39 H39 0.9300 . . no
C40 H40 0.9300 . . no
Cl1 C42 1.744(5) . . yes
Cl2 C42 1.746(5) . . yes
C42 H42A 0.9700 . . no
C42 H42B 0.9700 . . no
Cl3 C41 1.773(5) . . yes
Cl4 C41 1.777(4) . . yes
C41 H41A 0.9700 . . no
C41 H41B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 P2 102.04(4) . . . yes
P1 Mn1 P3 104.23(4) . . . yes
P1 Mn1 C1 100.02(10) . . . yes
P1 Mn1 C2 81.60(10) . . . yes
P1 Mn1 C3 102.94(11) . . . yes
P1 Mn1 C4 140.89(11) . . . yes
P1 Mn1 C5 137.96(11) . . . yes
P2 Mn1 P3 104.44(4) . . . yes
P2 Mn1 C1 92.23(10) . . . yes
P2 Mn1 C2 128.19(11) . . . yes
P2 Mn1 C3 147.52(12) . . . yes
P2 Mn1 C4 113.13(10) . . . yes
P2 Mn1 C5 84.35(10) . . . yes
P3 Mn1 C1 146.73(10) . . . yes
P3 Mn1 C2 125.00(11) . . . yes
P3 Mn1 C3 89.15(12) . . . yes
P3 Mn1 C4 83.60(12) . . . yes
P3 Mn1 C5 114.39(10) . . . yes
C1 Mn1 C2 37.60(14) . . . yes
C1 Mn1 C3 63.20(15) . . . yes
C1 Mn1 C4 63.29(15) . . . yes
C1 Mn1 C5 37.94(14) . . . yes
C2 Mn1 C3 38.01(15) . . . yes
C2 Mn1 C4 63.62(15) . . . yes
C2 Mn1 C5 63.22(14) . . . yes
C3 Mn1 C4 38.17(15) . . . yes
C3 Mn1 C5 63.18(15) . . . yes
C4 Mn1 C5 37.52(15) . . . yes
P1 Mn2 P2 102.00(4) . . . yes
P1 Mn2 P4 103.85(4) . . . yes
P1 Mn2 C6 103.21(11) . . . yes
P1 Mn2 C7 141.26(13) . . . yes
P1 Mn2 C8 139.65(11) . . . yes
P1 Mn2 C9 101.48(10) . . . yes
P1 Mn2 C10 83.08(10) . . . yes
P2 Mn2 P4 104.51(4) . . . yes
P2 Mn2 C6 90.41(10) . . . yes
P2 Mn2 C7 84.88(11) . . . yes
P2 Mn2 C8 115.33(11) . . . yes
P2 Mn2 C9 148.14(11) . . . yes
P2 Mn2 C10 125.84(11) . . . yes
P4 Mn2 C6 145.42(12) . . . yes
P4 Mn2 C7 111.27(14) . . . yes
P4 Mn2 C8 81.88(13) . . . yes
P4 Mn2 C9 90.36(12) . . . yes
P4 Mn2 C10 126.84(12) . . . yes
C6 Mn2 C7 38.16(17) . . . yes
C6 Mn2 C8 63.55(17) . . . yes
C6 Mn2 C9 63.36(15) . . . yes
C6 Mn2 C10 37.58(14) . . . yes
C7 Mn2 C8 37.71(17) . . . yes
C7 Mn2 C9 63.37(15) . . . yes
C7 Mn2 C10 63.09(14) . . . yes
C8 Mn2 C9 38.17(14) . . . yes
C8 Mn2 C10 63.25(16) . . . yes
C9 Mn2 C10 37.68(16) . . . yes
P1 Mn3 P3 104.00(4) . . . yes
P1 Mn3 P4 104.08(4) . . . yes
P1 Mn3 C11 142.43(10) . . . yes
P1 Mn3 C12 105.25(11) . . . yes
P1 Mn3 C13 81.79(12) . . . yes
P1 Mn3 C14 97.23(12) . . . yes
P1 Mn3 C15 134.95(11) . . . yes
P3 Mn3 P4 102.49(4) . . . yes
P3 Mn3 C11 109.08(10) . . . yes
P3 Mn3 C12 145.24(11) . . . yes
P3 Mn3 C13 132.06(10) . . . yes
P3 Mn3 C14 94.78(10) . . . yes
P3 Mn3 C15 82.71(10) . . . yes
P4 Mn3 C11 85.87(11) . . . yes
P4 Mn3 C12 88.21(11) . . . yes
P4 Mn3 C13 122.52(11) . . . yes
P4 Mn3 C14 148.20(12) . . . yes
P4 Mn3 C15 118.06(11) . . . yes
C11 Mn3 C12 37.99(15) . . . yes
C11 Mn3 C13 62.96(15) . . . yes
C11 Mn3 C14 63.16(16) . . . yes
C11 Mn3 C15 37.67(14) . . . yes
C12 Mn3 C13 37.55(16) . . . yes
C12 Mn3 C14 63.29(15) . . . yes
C12 Mn3 C15 63.32(14) . . . yes
C13 Mn3 C14 37.81(14) . . . yes
C13 Mn3 C15 63.06(14) . . . yes
C14 Mn3 C15 37.82(15) . . . yes
P2 Mn4 P3 103.86(4) . . . yes
P2 Mn4 P4 104.30(4) . . . yes
P2 Mn4 C16 94.92(12) . . . yes
P2 Mn4 C17 81.02(12) . . . yes
P2 Mn4 C18 106.07(12) . . . yes
P2 Mn4 C19 142.72(10) . . . yes
P2 Mn4 C20 132.39(11) . . . yes
P3 Mn4 P4 102.37(4) . . . yes
P3 Mn4 C16 96.39(10) . . . yes
P3 Mn4 C17 133.77(10) . . . yes
P3 Mn4 C18 144.85(11) . . . yes
P3 Mn4 C19 108.09(10) . . . yes
P3 Mn4 C20 82.92(10) . . . yes
P4 Mn4 C16 148.85(12) . . . yes
P4 Mn4 C17 121.22(11) . . . yes
P4 Mn4 C18 87.72(10) . . . yes
P4 Mn4 C19 87.24(11) . . . yes
P4 Mn4 C20 120.41(12) . . . yes
C16 Mn4 C17 37.74(14) . . . yes
C16 Mn4 C18 63.22(14) . . . yes
C16 Mn4 C19 63.19(16) . . . yes
C16 Mn4 C20 37.71(15) . . . yes
C17 Mn4 C18 37.61(16) . . . yes
C17 Mn4 C19 63.11(15) . . . yes
C17 Mn4 C20 63.01(14) . . . yes
C18 Mn4 C19 38.04(15) . . . yes
C18 Mn4 C20 63.31(14) . . . yes
C19 Mn4 C20 37.77(15) . . . yes
Mn1 P1 Mn2 75.24(3) . . . yes
Mn1 P1 Mn3 74.11(3) . . . yes
Mn2 P1 Mn3 74.16(3) . . . yes
Mn1 P2 Mn2 75.69(3) . . . yes
Mn1 P2 Mn4 74.19(4) . . . yes
Mn2 P2 Mn4 74.03(3) . . . yes
Mn1 P3 Mn3 74.30(3) . . . yes
Mn1 P3 Mn4 74.13(4) . . . yes
Mn3 P3 Mn4 74.98(3) . . . yes
Mn2 P4 Mn3 74.50(3) . . . yes
Mn2 P4 Mn4 74.06(3) . . . yes
Mn3 P4 Mn4 75.33(3) . . . yes
Mn1 C1 C2 71.7(2) . . . yes
Mn1 C1 C5 72.0(2) . . . yes
Mn1 C1 H1 122.00 . . . no
C2 C1 C5 108.8(3) . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mn1 C2 C1 70.7(2) . . . yes
Mn1 C2 C3 70.8(2) . . . yes
Mn1 C2 H2 124.00 . . . no
C1 C2 C3 107.6(3) . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mn1 C3 C2 71.2(2) . . . yes
Mn1 C3 C4 71.5(2) . . . yes
Mn1 C3 H3 123.00 . . . no
C2 C3 C4 108.1(3) . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mn1 C4 C3 70.4(2) . . . yes
Mn1 C4 C5 71.3(2) . . . yes
Mn1 C4 H4 124.00 . . . no
C3 C4 C5 107.5(3) . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Mn1 C5 C1 70.1(2) . . . yes
Mn1 C5 C4 71.2(2) . . . yes
Mn1 C5 H5 124.00 . . . no
C1 C5 C4 108.0(3) . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mn2 C6 C7 71.1(2) . . . yes
Mn2 C6 C10 71.5(2) . . . yes
Mn2 C6 H6 123.00 . . . no
C7 C6 C10 107.7(4) . . . no
C7 C6 H6 126.00 . . . no
C10 C6 H6 126.00 . . . no
Mn2 C7 C6 70.7(2) . . . yes
Mn2 C7 C8 71.1(2) . . . yes
Mn2 C7 H7 124.00 . . . no
C6 C7 C8 108.1(3) . . . no
C6 C7 H7 126.00 . . . no
C8 C7 H7 126.00 . . . no
Mn2 C8 C7 71.2(2) . . . yes
Mn2 C8 C9 70.8(2) . . . yes
Mn2 C8 H8 124.00 . . . no
C7 C8 C9 107.8(4) . . . no
C7 C8 H8 126.00 . . . no
C9 C8 H8 126.00 . . . no
Mn2 C9 C8 71.0(2) . . . yes
Mn2 C9 C10 71.3(2) . . . yes
Mn2 C9 H9 123.00 . . . no
C8 C9 C10 107.7(4) . . . no
C8 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
Mn2 C10 C6 71.0(2) . . . yes
Mn2 C10 C9 71.0(2) . . . yes
Mn2 C10 H10 124.00 . . . no
C6 C10 C9 108.8(3) . . . no
C6 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
Mn3 C11 C12 71.5(2) . . . yes
Mn3 C11 C15 71.5(2) . . . yes
Mn3 C11 H11 123.00 . . . no
C12 C11 C15 108.5(3) . . . no
C12 C11 H11 126.00 . . . no
C15 C11 H11 126.00 . . . no
Mn3 C12 C11 70.6(2) . . . yes
Mn3 C12 C13 71.6(2) . . . yes
Mn3 C12 H12 123.00 . . . no
C11 C12 C13 107.5(3) . . . no
C11 C12 H12 126.00 . . . no
C13 C12 H12 126.00 . . . no
Mn3 C13 C12 70.9(2) . . . yes
Mn3 C13 C14 70.7(2) . . . yes
Mn3 C13 H13 124.00 . . . no
C12 C13 C14 108.3(3) . . . no
C12 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
Mn3 C14 C13 71.5(2) . . . yes
Mn3 C14 C15 71.1(2) . . . yes
Mn3 C14 H14 123.00 . . . no
C13 C14 C15 107.8(4) . . . no
C13 C14 H14 126.00 . . . no
C15 C14 H14 126.00 . . . no
Mn3 C15 C11 70.8(2) . . . yes
Mn3 C15 C14 71.1(2) . . . yes
Mn3 C15 H15 124.00 . . . no
C11 C15 C14 107.9(3) . . . no
C11 C15 H15 126.00 . . . no
C14 C15 H15 126.00 . . . no
Mn4 C16 C17 71.6(2) . . . yes
Mn4 C16 C20 71.6(2) . . . yes
Mn4 C16 H16 123.00 . . . no
C17 C16 C20 108.3(4) . . . no
C17 C16 H16 126.00 . . . no
C20 C16 H16 126.00 . . . no
Mn4 C17 C16 70.7(2) . . . yes
Mn4 C17 C18 71.1(2) . . . yes
Mn4 C17 H17 124.00 . . . no
C16 C17 C18 108.3(3) . . . no
C16 C17 H17 126.00 . . . no
C18 C17 H17 126.00 . . . no
Mn4 C18 C17 71.3(2) . . . yes
Mn4 C18 C19 70.8(2) . . . yes
Mn4 C18 H18 123.00 . . . no
C17 C18 C19 107.6(3) . . . no
C17 C18 H18 126.00 . . . no
C19 C18 H18 126.00 . . . no
Mn4 C19 C18 71.2(3) . . . yes
Mn4 C19 C20 71.5(2) . . . yes
Mn4 C19 H19 123.00 . . . no
C18 C19 C20 108.1(4) . . . no
C18 C19 H19 126.00 . . . no
C20 C19 H19 126.00 . . . no
Mn4 C20 C16 70.7(2) . . . yes
Mn4 C20 C19 70.7(2) . . . yes
Mn4 C20 H20 124.00 . . . no
C16 C20 C19 107.8(3) . . . no
C16 C20 H20 126.00 . . . no
C19 C20 H20 126.00 . . . no
P5 Mn5 P6 103.25(4) . . . yes
P5 Mn5 P8 103.10(4) . . . yes
P5 Mn5 C21 134.26(10) . . . yes
P5 Mn5 C22 143.79(11) . . . yes
P5 Mn5 C23 106.77(10) . . . yes
P5 Mn5 C24 82.58(10) . . . yes
P5 Mn5 C25 96.77(10) . . . yes
P6 Mn5 P8 103.32(4) . . . yes
P6 Mn5 C21 82.25(9) . . . yes
P6 Mn5 C22 107.87(11) . . . yes
P6 Mn5 C23 144.28(11) . . . yes
P6 Mn5 C24 132.00(11) . . . yes
P6 Mn5 C25 94.76(10) . . . yes
P8 Mn5 C21 119.99(10) . . . yes
P8 Mn5 C22 87.45(11) . . . yes
P8 Mn5 C23 88.38(11) . . . yes
P8 Mn5 C24 121.96(10) . . . yes
P8 Mn5 C25 149.08(10) . . . yes
C21 Mn5 C22 37.31(14) . . . yes
C21 Mn5 C23 62.97(14) . . . yes
C21 Mn5 C24 62.72(14) . . . yes
C21 Mn5 C25 37.69(14) . . . yes
C22 Mn5 C23 38.12(14) . . . yes
C22 Mn5 C24 62.93(14) . . . yes
C22 Mn5 C25 62.98(15) . . . yes
C23 Mn5 C24 37.44(14) . . . yes
C23 Mn5 C25 63.07(14) . . . yes
C24 Mn5 C25 37.65(13) . . . yes
P5 Mn6 P6 103.80(4) . . . yes
P5 Mn6 P7 103.56(4) . . . yes
P5 Mn6 C26 112.40(11) . . . yes
P5 Mn6 C27 83.57(11) . . . yes
P5 Mn6 C28 91.30(11) . . . yes
P5 Mn6 C29 127.74(11) . . . yes
P5 Mn6 C30 146.76(11) . . . yes
P6 Mn6 P7 103.13(4) . . . yes
P6 Mn6 C26 84.53(11) . . . yes
P6 Mn6 C27 114.54(13) . . . yes
P6 Mn6 C28 147.67(12) . . . yes
P6 Mn6 C29 125.86(11) . . . yes
P6 Mn6 C30 90.17(11) . . . yes
P7 Mn6 C26 140.31(12) . . . yes
P7 Mn6 C27 138.87(13) . . . yes
P7 Mn6 C28 100.77(13) . . . yes
P7 Mn6 C29 81.92(12) . . . yes
P7 Mn6 C30 102.33(12) . . . yes
C26 Mn6 C27 37.21(15) . . . yes
C26 Mn6 C28 63.22(16) . . . yes
C26 Mn6 C29 63.15(17) . . . yes
C26 Mn6 C30 38.14(16) . . . yes
C27 Mn6 C28 38.13(18) . . . yes
C27 Mn6 C29 63.17(16) . . . yes
C27 Mn6 C30 63.19(15) . . . yes
C28 Mn6 C29 37.87(15) . . . yes
C28 Mn6 C30 63.51(14) . . . yes
C29 Mn6 C30 37.76(16) . . . yes
P5 Mn7 P7 103.21(4) . . . yes
P5 Mn7 P8 102.97(4) . . . yes
P5 Mn7 C31 141.28(10) . . . yes
P5 Mn7 C32 103.52(11) . . . yes
P5 Mn7 C33 82.63(11) . . . yes
P5 Mn7 C34 100.73(11) . . . yes
P5 Mn7 C35 138.62(10) . . . yes
P7 Mn7 P8 102.85(4) . . . yes
P7 Mn7 C31 111.98(11) . . . yes
P7 Mn7 C32 146.43(12) . . . yes
P7 Mn7 C33 128.76(11) . . . yes
P7 Mn7 C34 92.24(10) . . . yes
P7 Mn7 C35 83.49(10) . . . yes
P8 Mn7 C31 84.88(11) . . . yes
P8 Mn7 C32 90.53(10) . . . yes
P8 Mn7 C33 125.72(10) . . . yes
P8 Mn7 C34 148.00(11) . . . yes
P8 Mn7 C35 115.41(10) . . . yes
C31 Mn7 C32 37.93(14) . . . yes
C31 Mn7 C33 63.08(14) . . . yes
C31 Mn7 C34 63.24(14) . . . yes
C31 Mn7 C35 37.58(14) . . . yes
C32 Mn7 C33 37.46(14) . . . yes
C32 Mn7 C34 63.05(14) . . . yes
C32 Mn7 C35 63.00(15) . . . yes
C33 Mn7 C34 37.75(15) . . . yes
C33 Mn7 C35 63.03(15) . . . yes
C34 Mn7 C35 37.90(14) . . . yes
P6 Mn8 P7 103.17(4) . . . yes
P6 Mn8 P8 103.41(4) . . . yes
P6 Mn8 C36 103.60(11) . . . yes
P6 Mn8 C37 141.09(11) . . . yes
P6 Mn8 C38 136.52(10) . . . yes
P6 Mn8 C39 98.33(12) . . . yes
P6 Mn8 C40 81.53(11) . . . yes
P7 Mn8 P8 103.22(4) . . . yes
P7 Mn8 C36 146.25(11) . . . yes
P7 Mn8 C37 111.32(11) . . . yes
P7 Mn8 C38 83.47(10) . . . yes
P7 Mn8 C39 93.05(11) . . . yes
P7 Mn8 C40 129.60(10) . . . yes
P8 Mn8 C36 90.14(10) . . . yes
P8 Mn8 C37 86.04(10) . . . yes
P8 Mn8 C38 116.98(10) . . . yes
P8 Mn8 C39 148.88(11) . . . yes
P8 Mn8 C40 124.78(10) . . . yes
C36 Mn8 C37 37.93(15) . . . yes
C36 Mn8 C38 62.93(14) . . . yes
C36 Mn8 C39 63.01(14) . . . yes
C36 Mn8 C40 37.40(13) . . . yes
C37 Mn8 C38 37.35(14) . . . yes
C37 Mn8 C39 63.22(14) . . . yes
C37 Mn8 C40 62.89(14) . . . yes
C38 Mn8 C39 38.19(15) . . . yes
C38 Mn8 C40 62.96(15) . . . yes
C39 Mn8 C40 37.55(15) . . . yes
Mn5 P5 Mn6 74.65(3) . . . yes
Mn5 P5 Mn7 75.09(4) . . . yes
Mn6 P5 Mn7 74.88(3) . . . yes
Mn5 P6 Mn6 74.64(3) . . . yes
Mn5 P6 Mn8 74.82(3) . . . yes
Mn6 P6 Mn8 74.89(3) . . . yes
Mn6 P7 Mn7 74.82(3) . . . yes
Mn6 P7 Mn8 74.93(4) . . . yes
Mn7 P7 Mn8 75.25(3) . . . yes
Mn5 P8 Mn7 75.17(4) . . . yes
Mn5 P8 Mn8 74.90(3) . . . yes
Mn7 P8 Mn8 75.09(3) . . . yes
Mn5 C21 C22 70.9(2) . . . yes
Mn5 C21 C25 70.7(2) . . . yes
Mn5 C21 H21 124.00 . . . no
C22 C21 C25 108.2(3) . . . no
C22 C21 H21 126.00 . . . no
C25 C21 H21 126.00 . . . no
Mn5 C22 C21 71.8(2) . . . yes
Mn5 C22 C23 70.9(2) . . . yes
Mn5 C22 H22 123.00 . . . no
C21 C22 C23 108.0(3) . . . no
C21 C22 H22 126.00 . . . no
C23 C22 H22 126.00 . . . no
Mn5 C23 C22 71.0(2) . . . yes
Mn5 C23 C24 71.6(2) . . . yes
Mn5 C23 H23 123.00 . . . no
C22 C23 C24 107.6(3) . . . no
C22 C23 H23 126.00 . . . no
C24 C23 H23 126.00 . . . no
Mn5 C24 C23 70.9(2) . . . yes
Mn5 C24 C25 70.9(2) . . . yes
Mn5 C24 H24 124.00 . . . no
C23 C24 C25 108.4(3) . . . no
C23 C24 H24 126.00 . . . no
C25 C24 H24 126.00 . . . no
Mn5 C25 C21 71.6(2) . . . yes
Mn5 C25 C24 71.5(2) . . . yes
Mn5 C25 H25 122.00 . . . no
C21 C25 C24 107.8(3) . . . no
C21 C25 H25 126.00 . . . no
C24 C25 H25 126.00 . . . no
Mn6 C26 C27 71.0(2) . . . yes
Mn6 C26 C30 70.1(2) . . . yes
Mn6 C26 H26 124.00 . . . no
C27 C26 C30 107.9(4) . . . no
C27 C26 H26 126.00 . . . no
C30 C26 H26 126.00 . . . no
Mn6 C27 C26 71.8(2) . . . yes
Mn6 C27 C28 70.6(2) . . . yes
Mn6 C27 H27 124.00 . . . no
C26 C27 C28 108.6(4) . . . no
C26 C27 H27 126.00 . . . no
C28 C27 H27 126.00 . . . no
Mn6 C28 C27 71.3(2) . . . yes
Mn6 C28 C29 71.4(2) . . . yes
Mn6 C28 H28 123.00 . . . no
C27 C28 C29 107.4(4) . . . no
C27 C28 H28 126.00 . . . no
C29 C28 H28 126.00 . . . no
Mn6 C29 C28 70.8(2) . . . yes
Mn6 C29 C30 70.8(2) . . . yes
Mn6 C29 H29 124.00 . . . no
C28 C29 C30 108.3(4) . . . no
C28 C29 H29 126.00 . . . no
C30 C29 H29 126.00 . . . no
Mn6 C30 C26 71.8(2) . . . yes
Mn6 C30 C29 71.5(2) . . . yes
Mn6 C30 H30 122.00 . . . no
C26 C30 C29 107.8(3) . . . no
C26 C30 H30 126.00 . . . no
C29 C30 H30 126.00 . . . no
Mn7 C31 C32 71.1(2) . . . yes
Mn7 C31 C35 71.1(2) . . . yes
Mn7 C31 H31 123.00 . . . no
C32 C31 C35 107.7(3) . . . no
C32 C31 H31 126.00 . . . no
C35 C31 H31 126.00 . . . no
Mn7 C32 C31 71.0(2) . . . yes
Mn7 C32 C33 71.9(2) . . . yes
Mn7 C32 H32 123.00 . . . no
C31 C32 C33 108.4(3) . . . no
C31 C32 H32 126.00 . . . no
C33 C32 H32 126.00 . . . no
Mn7 C33 C32 70.6(2) . . . yes
Mn7 C33 C34 70.7(2) . . . yes
Mn7 C33 H33 124.00 . . . no
C32 C33 C34 107.9(3) . . . no
C32 C33 H33 126.00 . . . no
C34 C33 H33 126.00 . . . no
Mn7 C34 C33 71.6(2) . . . yes
Mn7 C34 C35 70.7(2) . . . yes
Mn7 C34 H34 123.00 . . . no
C33 C34 C35 107.5(3) . . . no
C33 C34 H34 126.00 . . . no
C35 C34 H34 126.00 . . . no
Mn7 C35 C31 71.3(3) . . . yes
Mn7 C35 C34 71.4(3) . . . yes
Mn7 C35 H35 123.00 . . . no
C31 C35 C34 108.5(3) . . . no
C31 C35 H35 126.00 . . . no
C34 C35 H35 126.00 . . . no
Mn8 C36 C37 71.3(2) . . . yes
Mn8 C36 C40 72.0(2) . . . yes
Mn8 C36 H36 122.00 . . . no
C37 C36 C40 108.3(3) . . . no
C37 C36 H36 126.00 . . . no
C40 C36 H36 126.00 . . . no
Mn8 C37 C36 70.8(2) . . . yes
Mn8 C37 C38 71.4(2) . . . yes
Mn8 C37 H37 123.00 . . . no
C36 C37 C38 108.0(3) . . . no
C36 C37 H37 126.00 . . . no
C38 C37 H37 126.00 . . . no
Mn8 C38 C37 71.2(2) . . . yes
Mn8 C38 C39 70.7(2) . . . yes
Mn8 C38 H38 124.00 . . . no
C37 C38 C39 108.0(4) . . . no
C37 C38 H38 126.00 . . . no
C39 C38 H38 126.00 . . . no
Mn8 C39 C38 71.1(2) . . . yes
Mn8 C39 C40 71.9(2) . . . yes
Mn8 C39 H39 123.00 . . . no
C38 C39 C40 107.5(3) . . . no
C38 C39 H39 126.00 . . . no
C40 C39 H39 126.00 . . . no
Mn8 C40 C36 70.6(2) . . . yes
Mn8 C40 C39 70.6(2) . . . yes
Mn8 C40 H40 124.00 . . . no
C36 C40 C39 108.2(3) . . . no
C36 C40 H40 126.00 . . . no
C39 C40 H40 126.00 . . . no
Cl1 C42 Cl2 112.0(2) . . . yes
Cl1 C42 H42A 109.00 . . . no
Cl1 C42 H42B 109.00 . . . no
Cl2 C42 H42A 109.00 . . . no
Cl2 C42 H42B 109.00 . . . no
H42A C42 H42B 108.00 . . . no
Cl3 C41 Cl4 111.0(2) . . . yes
Cl3 C41 H41A 109.00 . . . no
Cl3 C41 H41B 109.00 . . . no
Cl4 C41 H41A 109.00 . . . no
Cl4 C41 H41B 109.00 . . . no
H41A C41 H41B 108.00 . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
P1 Mn4 3.8034(9) . . no
P1 P2 3.4696(11) . . no
P1 P3 3.5298(12) . . no
P1 P4 3.5219(12) . . no
P1 C1 3.375(4) . . no
P1 C2 2.887(4) . . no
P1 C3 3.452(4) . . no
P1 C6 3.458(4) . . no
P1 C9 3.418(4) . . no
P1 C10 2.931(4) . . no
P1 C12 3.516(4) . . no
P1 C13 2.903(4) . . no
P1 C14 3.318(4) . . no
P1 H2 2.7800 . . no
P1 H10 2.8300 . . no
P1 H13 2.8000 . . no
P2 Mn3 3.8043(10) . . no
P2 P1 3.4696(11) . . no
P2 P3 3.5241(13) . . no
P2 P4 3.5305(12) . . no
P2 C1 3.165(4) . . no
P2 C4 3.683(4) . . no
P2 C5 2.964(4) . . no
P2 C6 3.125(4) . . no
P2 C7 2.975(4) . . no
P2 C16 3.251(4) . . no
P2 C17 2.873(4) . . no
P2 C18 3.531(5) . . no
P2 H5 2.9200 . . no
P2 H6 3.1900 . . no
P2 H7 2.9400 . . no
P2 H17 2.7700 . . no
P2 H42B 2.9400 . 4_555 no
P3 Mn2 3.8106(11) . . no
P3 P1 3.5298(12) . . no
P3 P2 3.5241(13) . . no
P3 P4 3.4792(13) . . no
P3 C3 3.094(5) . . no
P3 C4 2.948(5) . . no
P3 C11 3.590(4) . . no
P3 C14 3.251(4) . . no
P3 C15 2.918(4) . . no
P3 C16 3.284(4) . . no
P3 C19 3.568(4) . . no
P3 C20 2.926(4) . . no
P3 Cl4 3.7403(13) . 4_545 no
P3 H3 3.1600 . . no
P3 H4 2.9000 . . no
P3 H15 2.8300 . . no
P3 H20 2.8400 . . no
P4 Mn1 3.8057(11) . . no
P4 P1 3.5219(12) . . no
P4 P2 3.5305(12) . . no
P4 P3 3.4792(13) . . no
P4 C7 3.647(5) . . no
P4 C8 2.895(4) . . no
P4 C9 3.132(4) . . no
P4 C11 2.994(4) . . no
P4 C12 3.067(4) . . no
P4 C18 3.055(4) . . no
P4 C19 3.037(4) . . no
P4 H8 2.8200 . . no
P4 H11 2.9700 . . no
P4 H12 3.1000 . . no
P4 H18 3.0700 . . no
P4 H19 3.0400 . . no
P4 H20 3.1100 . 6_556 no
C1 P1 3.375(4) . . no
C1 P2 3.165(4) . . no
C1 C3 2.274(5) . . no
C1 C4 2.285(6) . . no
C1 Cl2 3.509(4) . 4_555 no
C1 H2 2.0900 . . no
C1 H5 2.1000 . . no
C2 P1 2.887(4) . . no
C2 C4 2.303(5) . . no
C2 C5 2.291(5) . . no
C2 C36 3.399(6) . . no
C2 C40 3.354(6) . . no
C2 H1 2.0800 . . no
C2 H3 2.1000 . . no
C2 H21 3.0000 . . no
C2 H36 2.8900 . . no
C2 H40 2.7900 . . no
C3 Mn3 4.024(4) . . no
C3 P1 3.452(4) . . no
C3 P3 3.094(5) . . no
C3 C1 2.274(5) . . no
C3 C5 2.286(5) . . no
C3 Cl1 3.593(4) . 4_545 no
C3 H2 2.1000 . . no
C3 H4 2.1100 . . no
C3 H21 3.0200 . . no
C3 H40 2.9500 . . no
C4 P2 3.683(4) . . no
C4 P3 2.948(5) . . no
C4 C1 2.285(6) . . no
C4 C2 2.303(5) . . no
C4 Cl1 3.538(4) . 4_545 no
C4 H3 2.1100 . . no
C4 H5 2.0900 . . no
C5 P2 2.964(4) . . no
C5 C2 2.291(5) . . no
C5 C3 2.286(5) . . no
C5 Cl2 3.624(4) . 4_555 no
C5 H1 2.1000 . . no
C5 H4 2.1000 . . no
C6 P1 3.458(4) . . no
C6 P2 3.125(4) . . no
C6 C8 2.293(7) . . no
C6 C9 2.286(6) . . no
C6 Cl1 3.643(4) . 4_555 no
C6 H3 2.9200 . 1_565 no
C6 H7 2.1100 . . no
C6 H10 2.0900 . . no
C6 H26 3.0000 . 1_565 no
C7 P2 2.975(4) . . no
C7 P4 3.647(5) . . no
C7 C9 2.289(6) . . no
C7 C10 2.283(5) . . no
C7 H3 2.9800 . 1_565 no
C7 H6 2.1100 . . no
C7 H8 2.1000 . . no
C8 P4 2.895(4) . . no
C8 C6 2.293(7) . . no
C8 C10 2.288(6) . . no
C8 C14 3.537(5) . 1_565 no
C8 C15 3.496(5) . 1_565 no
C8 H7 2.1000 . . no
C8 H9 2.1100 . . no
C8 H14 3.0300 . 1_565 no
C8 H15 2.9400 . 1_565 no
C9 Mn3 4.023(4) . . no
C9 P1 3.418(4) . . no
C9 P4 3.132(4) . . no
C9 C6 2.286(6) . . no
C9 C7 2.289(6) . . no
C9 H8 2.1100 . . no
C9 H10 2.0900 . . no
C9 H14 3.0600 . 1_565 no
C10 P1 2.931(4) . . no
C10 C7 2.283(5) . . no
C10 C8 2.288(6) . . no
C10 C13 3.501(5) . 7_546 no
C10 H6 2.0900 . . no
C10 H9 2.1000 . . no
C10 H25 2.9700 . 1_565 no
C10 H26 3.0600 . 1_565 no
C11 P3 3.590(4) . . no
C11 P4 2.994(4) . . no
C11 C13 2.277(6) . . no
C11 C14 2.278(6) . . no
C11 H12 2.1100 . . no
C11 H15 2.0900 . . no
C12 P1 3.516(4) . . no
C12 P4 3.067(4) . . no
C12 C14 2.289(6) . . no
C12 C15 2.289(5) . . no
C12 H11 2.1000 . . no
C12 H13 2.0900 . . no
C13 P1 2.903(4) . . no
C13 C10 3.501(5) . 7_546 no
C13 C11 2.277(6) . . no
C13 C15 2.285(5) . . no
C13 H10 2.8600 . 7_546 no
C13 H12 2.0900 . . no
C13 H14 2.1000 . . no
C14 Mn1 4.031(4) . . no
C14 P1 3.318(4) . . no
C14 P3 3.251(4) . . no
C14 C8 3.537(5) . 1_545 no
C14 C11 2.278(6) . . no
C14 C12 2.289(6) . . no
C14 H13 2.1000 . . no
C14 H15 2.1000 . . no
C14 H25 3.0100 . 7_536 no
C15 P3 2.918(4) . . no
C15 C8 3.496(5) . 1_545 no
C15 C12 2.289(5) . . no
C15 C13 2.285(5) . . no
C15 C18 3.431(5) . 6_546 no
C15 C24 3.439(5) . 7_536 no
C15 C25 3.522(5) . 7_536 no
C15 H11 2.0900 . . no
C15 H14 2.1000 . . no
C15 H24 2.8900 . 7_536 no
C15 H25 3.0700 . 7_536 no
C16 Mn1 4.004(4) . . no
C16 P2 3.251(4) . . no
C16 P3 3.284(4) . . no
C16 C18 2.279(6) . . no
C16 C19 2.275(6) . . no
C16 C24 3.326(5) . 4_545 no
C16 H17 2.0900 . . no
C16 H20 2.0900 . . no
C16 H24 2.6300 . 4_545 no
C17 P2 2.873(4) . . no
C17 C19 2.278(6) . . no
C17 C20 2.281(5) . . no
C17 H16 2.0900 . . no
C17 H18 2.0900 . . no
C17 H24 2.9500 . 4_545 no
C18 Mn2 4.038(4) . . no
C18 P2 3.531(5) . . no
C18 P4 3.055(4) . . no
C18 C15 3.431(5) . 6_556 no
C18 C16 2.279(6) . . no
C18 C20 2.289(5) . . no
C18 H15 2.7400 . 6_556 no
C18 H17 2.0900 . . no
C18 H19 2.1000 . . no
C18 H20 3.0600 . 6_556 no
C19 P3 3.568(4) . . no
C19 P4 3.037(4) . . no
C19 C16 2.275(6) . . no
C19 C17 2.278(6) . . no
C19 H8 2.8600 . 6_546 no
C19 H15 2.9100 . 6_556 no
C19 H18 2.1100 . . no
C19 H18 2.9300 . 6_546 no
C19 H20 2.1000 . . no
C20 P3 2.926(4) . . no
C20 C17 2.281(5) . . no
C20 C18 2.289(5) . . no
C20 C24 3.544(5) . 4_545 no
C20 H8 3.0200 . 6_546 no
C20 H16 2.0900 . . no
C20 H18 2.8500 . 6_546 no
C20 H19 2.1000 . . no
C20 H24 2.8900 . 4_545 no
P5 Mn8 3.8143(10) . . no
P5 P6 3.5107(11) . . no
P5 P7 3.5080(12) . . no
P5 P8 3.5036(13) . . no
P5 C23 3.548(4) . . no
P5 C24 2.923(4) . . no
P5 C25 3.306(4) . . no
P5 C26 3.674(4) . . no
P5 C27 2.939(4) . . no
P5 C28 3.147(4) . . no
P5 C32 3.474(4) . . no
P5 C33 2.932(4) . . no
P5 C34 3.411(5) . . no
P5 H24 2.8300 . . no
P5 H27 2.8700 . . no
P5 H33 2.8400 . . no
P5 H41A 2.9900 . 1_545 no
P6 Mn7 3.8217(10) . . no
P6 P5 3.5107(11) . . no
P6 P7 3.4982(13) . . no
P6 P8 3.5089(12) . . no
P6 C21 2.916(4) . . no
P6 C22 3.574(4) . . no
P6 C25 3.254(4) . . no
P6 C26 2.974(4) . . no
P6 C30 3.116(4) . . no
P6 C36 3.471(4) . . no
P6 C39 3.344(4) . . no
P6 C40 2.897(4) . . no
P6 H6 3.1700 . 1_545 no
P6 H21 2.8300 . . no
P6 H26 2.9400 . . no
P6 H30 3.1800 . . no
P6 H40 2.8000 . . no
P7 Mn5 3.8086(11) . . no
P7 P5 3.5080(12) . . no
P7 P6 3.4982(13) . . no
P7 P8 3.4997(13) . . no
P7 C28 3.394(4) . . no
P7 C29 2.894(4) . . no
P7 C30 3.431(4) . . no
P7 C31 3.664(4) . . no
P7 C34 3.192(4) . . no
P7 C35 2.942(4) . . no
P7 C37 3.647(4) . . no
P7 C38 2.942(4) . . no
P7 C39 3.203(4) . . no
P7 H29 2.7900 . . no
P7 H35 2.8700 . . no
P7 H38 2.8700 . . no
P7 H42A 2.9700 . 3_646 no
P8 Mn6 3.8015(11) . . no
P8 P5 3.5036(13) . . no
P8 P6 3.5089(12) . . no
P8 P7 3.4997(13) . . no
P8 C22 3.053(4) . . no
P8 C23 3.079(4) . . no
P8 C28 3.680(4) . 1_565 no
P8 C31 2.984(4) . . no
P8 C32 3.143(4) . . no
P8 C36 3.127(3) . . no
P8 C37 3.018(4) . . no
P8 H22 3.0500 . . no
P8 H23 3.0900 . . no
P8 H31 2.9400 . . no
P8 H36 3.1700 . . no
P8 H37 2.9900 . . no
P8 H41B 2.9600 . . no
C21 P6 2.916(4) . . no
C21 C23 2.285(5) . . no
C21 C24 2.282(5) . . no
C21 H2 3.0100 . . no
C21 H22 2.0900 . . no
C21 H25 2.1000 . . no
C22 P6 3.574(4) . . no
C22 P8 3.053(4) . . no
C22 C24 2.283(5) . . no
C22 C25 2.280(5) . . no
C22 H2 3.0500 . . no
C22 H12 2.8900 . 7_546 no
C22 H21 2.0900 . . no
C22 H23 2.1100 . . no
C23 P5 3.548(4) . . no
C23 P8 3.079(4) . . no
C23 C21 2.285(5) . . no
C23 C25 2.283(5) . . no
C23 H22 2.1100 . . no
C23 H24 2.0900 . . no
C24 C15 3.439(5) . 7_536 no
C24 C16 3.326(5) . 4_544 no
C24 C20 3.544(5) . 4_544 no
C24 P5 2.923(4) . . no
C24 C21 2.282(5) . . no
C24 C22 2.283(5) . . no
C24 H23 2.0900 . . no
C24 H25 2.1000 . . no
C25 C15 3.522(5) . 7_536 no
C25 Mn6 4.040(4) . . no
C25 P5 3.306(4) . . no
C25 P6 3.254(4) . . no
C25 C22 2.280(5) . . no
C25 C23 2.283(5) . . no
C25 H9 3.0100 . 7_546 no
C25 H21 2.1000 . . no
C25 H24 2.0900 . . no
C26 P5 3.674(4) . . no
C26 P6 2.974(4) . . no
C26 C28 2.286(6) . . no
C26 C29 2.288(7) . . no
C26 H1 3.0800 . 1_545 no
C26 H27 2.0800 . . no
C26 H30 2.1100 . . no
C27 P5 2.939(4) . . no
C27 C29 2.283(6) . . no
C27 C30 2.279(5) . . no
C27 H22 3.0500 . 1_545 no
C27 H26 2.0800 . . no
C27 H28 2.1100 . . no
C28 Mn7 4.042(4) . . no
C28 P5 3.147(4) . . no
C28 P7 3.394(4) . . no
C28 P8 3.680(4) . 1_545 no
C28 C26 2.286(6) . . no
C28 C30 2.284(5) . . no
C28 C41 3.521(5) . 1_545 no
C28 H27 2.1000 . . no
C28 H29 2.1000 . . no
C29 P7 2.894(4) . . no
C29 C26 2.288(7) . . no
C29 C27 2.283(6) . . no
C29 C36 3.443(5) . 1_545 no
C29 C37 3.529(5) . 1_545 no
C29 Cl2 3.475(4) . 3_646 no
C29 H28 2.1000 . . no
C29 H30 2.1000 . . no
C29 H36 2.8900 . 1_545 no
C29 H37 3.0700 . 1_545 no
C30 P6 3.116(4) . . no
C30 P7 3.431(4) . . no
C30 C27 2.279(5) . . no
C30 C28 2.284(5) . . no
C30 Cl2 3.540(4) . 3_646 no
C30 H1 3.0500 . 1_545 no
C30 H26 2.1100 . . no
C30 H29 2.0900 . . no
C30 H36 2.9300 . 1_545 no
C31 P7 3.664(4) . . no
C31 P8 2.984(4) . . no
C31 C33 2.294(5) . . no
C31 C34 2.293(5) . . no
C31 C37 3.468(6) . 3_646 no
C31 H31 2.9400 . 3_646 no
C31 H32 2.1000 . . no
C31 H35 2.0900 . . no
C31 H37 2.7600 . 3_646 no
C32 P5 3.474(4) . . no
C32 P8 3.143(4) . . no
C32 C34 2.288(5) . . no
C32 C35 2.281(6) . . no
C32 H16 2.9300 . 4_544 no
C32 H31 2.1100 . . no
C32 H33 2.1000 . . no
C33 P5 2.932(4) . . no
C33 C31 2.294(5) . . no
C33 C35 2.291(6) . . no
C33 H16 3.0800 . 4_544 no
C33 H32 2.0900 . . no
C33 H34 2.1100 . . no
C34 P5 3.411(5) . . no
C34 P7 3.192(4) . . no
C34 C31 2.293(5) . . no
C34 C32 2.288(5) . . no
C34 H33 2.1100 . . no
C34 H35 2.1000 . . no
C35 P7 2.942(4) . . no
C35 C32 2.281(6) . . no
C35 C33 2.291(6) . . no
C35 H31 2.0900 . . no
C35 H31 2.9700 . 3_646 no
C35 H34 2.1100 . . no
C35 H37 2.7800 . 3_646 no
C36 C2 3.399(6) . . no
C36 P6 3.471(4) . . no
C36 P8 3.127(3) . . no
C36 C29 3.443(5) . 1_565 no
C36 C38 2.282(6) . . no
C36 C39 2.282(5) . . no
C36 H37 2.1100 . . no
C36 H40 2.0900 . . no
C37 P7 3.647(4) . . no
C37 P8 3.018(4) . . no
C37 C29 3.529(5) . 1_565 no
C37 C31 3.468(6) . 3_646 no
C37 C39 2.292(5) . . no
C37 C40 2.289(5) . . no
C37 H36 2.1000 . . no
C37 H38 2.0900 . . no
C38 P7 2.942(4) . . no
C38 C36 2.282(6) . . no
C38 C40 2.293(6) . . no
C38 H37 2.0900 . . no
C38 H39 2.1200 . . no
C39 P6 3.344(4) . . no
C39 P7 3.203(4) . . no
C39 C36 2.282(5) . . no
C39 C37 2.292(5) . . no
C39 Cl1 3.599(4) . 3_646 no
C39 H38 2.1200 . . no
C39 H40 2.1000 . . no
C40 C2 3.354(6) . . no
C40 P6 2.897(4) . . no
C40 C37 2.289(5) . . no
C40 C38 2.293(6) . . no
C40 H36 2.0900 . . no
C40 H39 2.1000 . . no
Cl1 C3 3.593(4) . 4_544 no
Cl1 C4 3.538(4) . 4_544 no
Cl1 C6 3.643(4) . 4_554 no
Cl1 C39 3.599(4) . 3_646 no
Cl1 H6 2.8900 . 4_554 no
Cl1 H39 3.0100 . 3_646 no
Cl1 H40 3.1500 . 4_544 no
Cl2 C1 3.509(4) . 4_554 no
Cl2 C5 3.624(4) . 4_554 no
Cl2 C29 3.475(4) . 3_646 no
Cl2 C30 3.540(4) . 3_646 no
Cl2 Cl2 3.525(2) . 2_655 no
Cl2 H1 2.9400 . 4_554 no
Cl2 H29 2.9000 . 3_646 no
Cl2 H30 3.0400 . 3_646 no
C42 Cl3 3.524(5) . . no
Cl3 C42 3.524(5) . . no
Cl3 H28 2.9300 . 1_565 no
Cl3 H34 3.0900 . 1_565 no
Cl3 H35 3.0600 . 3_646 no
Cl3 H38 3.1100 . 3_646 no
Cl3 H42A 2.9300 . . no
Cl4 P3 3.7403(13) . 4_544 no
Cl4 H4 3.0600 . 4_544 no
Cl4 H23 3.1100 . . no
C41 C28 3.521(5) . 1_565 no
C41 H28 2.8500 . 1_565 no
H1 C26 3.0800 . 1_565 no
H1 C30 3.0500 . 1_565 no
H1 Cl2 2.9400 . 4_555 no
H2 C21 3.0100 . . no
H2 C22 3.0500 . . no
H2 H21 2.5000 . . no
H2 H22 2.5900 . . no
H2 H36 2.5200 . . no
H3 C6 2.9200 . 1_545 no
H3 C7 2.9800 . 1_545 no
H3 H21 2.5300 . . no
H4 Cl4 3.0600 . 4_545 no
H6 P6 3.1700 . 1_565 no
H6 Cl1 2.8900 . 4_555 no
H6 H26 2.4800 . 1_565 no
H8 C19 2.8600 . 6_556 no
H8 C20 3.0200 . 6_556 no
H8 H15 2.4300 . 1_565 no
H9 C25 3.0100 . 7_546 no
H9 H13 2.5800 . 7_546 no
H10 C13 2.8600 . 7_546 no
H10 H25 2.3900 . 1_565 no
H12 C22 2.8900 . 7_546 no
H12 H22 2.6000 . 7_546 no
H13 H9 2.5800 . 7_546 no
H14 C8 3.0300 . 1_545 no
H14 C9 3.0600 . 1_545 no
H15 C8 2.9400 . 1_545 no
H15 C18 2.7400 . 6_546 no
H15 C19 2.9100 . 6_546 no
H15 H8 2.4300 . 1_545 no
H15 H24 2.4900 . 7_536 no
H16 C32 2.9300 . 4_545 no
H16 C33 3.0800 . 4_545 no
H16 H32 2.3600 . 4_545 no
H18 C19 2.9300 . 6_556 no
H18 C20 2.8500 . 6_556 no
H18 H19 2.5000 . 6_556 no
H18 H20 2.3400 . 6_556 no
H19 H18 2.5000 . 6_546 no
H20 P4 3.1100 . 6_546 no
H20 C18 3.0600 . 6_546 no
H20 H18 2.3400 . 6_546 no
H21 C2 3.0000 . . no
H21 C3 3.0200 . . no
H21 H2 2.5000 . . no
H21 H3 2.5300 . . no
H22 C27 3.0500 . 1_565 no
H22 H2 2.5900 . . no
H22 H12 2.6000 . 7_546 no
H23 Cl4 3.1100 . . no
H23 H41B 2.4700 . . no
H24 C15 2.8900 . 7_536 no
H24 C16 2.6300 . 4_544 no
H24 C17 2.9500 . 4_544 no
H24 C20 2.8900 . 4_544 no
H24 H15 2.4900 . 7_536 no
H25 C10 2.9700 . 1_545 no
H25 C14 3.0100 . 7_536 no
H25 C15 3.0700 . 7_536 no
H25 H10 2.3900 . 1_545 no
H26 C6 3.0000 . 1_545 no
H26 C10 3.0600 . 1_545 no
H26 H6 2.4800 . 1_545 no
H28 Cl3 2.9300 . 1_545 no
H28 C41 2.8500 . 1_545 no
H28 H41B 2.5300 . 1_545 no
H29 Cl2 2.9000 . 3_646 no
H30 Cl2 3.0400 . 3_646 no
H31 C31 2.9400 . 3_646 no
H31 C35 2.9700 . 3_646 no
H31 H31 2.4300 . 3_646 no
H31 H35 2.5000 . 3_646 no
H32 H16 2.3600 . 4_544 no
H34 Cl3 3.0900 . 1_545 no
H35 Cl3 3.0600 . 3_646 no
H35 H31 2.5000 . 3_646 no
H36 C2 2.8900 . . no
H36 C29 2.8900 . 1_565 no
H36 C30 2.9300 . 1_565 no
H36 H2 2.5200 . . no
H37 C29 3.0700 . 1_565 no
H37 C31 2.7600 . 3_646 no
H37 C35 2.7800 . 3_646 no
H38 Cl3 3.1100 . 3_646 no
H39 Cl1 3.0100 . 3_646 no
H40 C2 2.7900 . . no
H40 C3 2.9500 . . no
H40 Cl1 3.1500 . 4_545 no
H42A P7 2.9700 . 3_646 no
H42A Cl3 2.9300 . . no
H42B P2 2.9400 . 4_554 no
H41A P5 2.9900 . 1_565 no
H41B P8 2.9600 . . no
H41B H23 2.4700 . . no
H41B H28 2.5300 . 1_565 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 C1 C2 C3 -61.5(3) . . . . no
Mn1 C1 C5 C4 61.5(3) . . . . no
Mn1 C2 C3 C4 -62.3(3) . . . . no
Mn1 C3 C4 C5 -62.0(3) . . . . no
Mn1 C4 C5 C1 -60.8(3) . . . . no
Mn2 C6 C7 C8 -61.7(3) . . . . no
Mn2 C6 C10 C9 61.2(3) . . . . no
Mn2 C7 C8 C9 -61.7(3) . . . . no
Mn2 C8 C9 C10 -62.3(3) . . . . no
Mn2 C9 C10 C6 -61.2(3) . . . . no
Mn3 C11 C12 C13 62.4(3) . . . . no
Mn3 C11 C15 C14 -61.8(3) . . . . no
Mn3 C12 C13 C14 61.1(3) . . . . no
Mn3 C13 C14 C15 62.2(3) . . . . no
Mn3 C14 C15 C11 61.6(3) . . . . no
Mn4 C16 C17 C18 61.5(3) . . . . no
Mn4 C16 C20 C19 -61.3(3) . . . . no
Mn4 C17 C18 C19 61.8(3) . . . . no
Mn4 C18 C19 C20 62.4(3) . . . . no
Mn4 C19 C20 C16 61.3(3) . . . . no
P1 Mn1 P2 Mn2 17.09(4) . . . . no
P1 Mn1 P2 Mn4 94.21(4) . . . . no
P1 Mn1 P3 Mn3 -14.08(4) . . . . no
P1 Mn1 P3 Mn4 -92.55(4) . . . . no
P1 Mn1 C1 C2 -61.8(2) . . . . no
P1 Mn1 C1 C5 -179.5(2) . . . . no
P1 Mn1 C2 C1 118.7(2) . . . . no
P1 Mn1 C2 C3 -123.8(2) . . . . no
P1 Mn1 C3 C2 57.5(2) . . . . no
P1 Mn1 C3 C4 174.9(2) . . . . no
P1 Mn1 C4 C3 -7.9(3) . . . . no
P1 Mn1 C4 C5 109.3(2) . . . . no
P1 Mn1 C5 C1 0.8(3) . . . . no
P1 Mn1 C5 C4 -117.3(2) . . . . no
P1 Mn2 P2 Mn1 -17.10(4) . . . . no
P1 Mn2 P2 Mn4 -94.42(4) . . . . no
P1 Mn2 P4 Mn3 14.18(3) . . . . no
P1 Mn2 P4 Mn4 92.99(4) . . . . no
P1 Mn2 C6 C7 176.4(2) . . . . no
P1 Mn2 C6 C10 59.5(2) . . . . no
P1 Mn2 C7 C6 -5.6(3) . . . . no
P1 Mn2 C7 C8 112.3(3) . . . . no
P1 Mn2 C8 C7 -116.6(2) . . . . no
P1 Mn2 C8 C9 0.8(4) . . . . no
P1 Mn2 C9 C8 -179.5(2) . . . . no
P1 Mn2 C9 C10 -62.4(2) . . . . no
P1 Mn2 C10 C6 -122.4(2) . . . . no
P1 Mn2 C10 C9 119.0(2) . . . . no
P1 Mn3 P3 Mn1 14.04(4) . . . . no
P1 Mn3 P3 Mn4 91.40(4) . . . . no
P1 Mn3 P4 Mn2 -14.16(3) . . . . no
P1 Mn3 P4 Mn4 -91.33(4) . . . . no
P1 Mn3 C11 C12 -15.4(3) . . . . no
P1 Mn3 C11 C15 102.3(2) . . . . no
P1 Mn3 C12 C11 170.3(2) . . . . no
P1 Mn3 C12 C13 53.3(2) . . . . no
P1 Mn3 C13 C12 -128.6(2) . . . . no
P1 Mn3 C13 C14 113.2(2) . . . . no
P1 Mn3 C14 C13 -66.5(2) . . . . no
P1 Mn3 C14 C15 176.4(2) . . . . no
P1 Mn3 C15 C11 -122.7(2) . . . . no
P1 Mn3 C15 C14 -5.0(3) . . . . no
P2 Mn1 P1 Mn2 -17.06(4) . . . . no
P2 Mn1 P1 Mn3 -94.43(4) . . . . no
P2 Mn1 P3 Mn3 92.63(4) . . . . no
P2 Mn1 P3 Mn4 14.16(4) . . . . no
P2 Mn1 C1 C2 -164.5(2) . . . . no
P2 Mn1 C1 C5 77.9(2) . . . . no
P2 Mn1 C2 C1 19.9(3) . . . . no
P2 Mn1 C2 C3 137.4(2) . . . . no
P2 Mn1 C3 C2 -81.9(3) . . . . no
P2 Mn1 C3 C4 35.5(4) . . . . no
P2 Mn1 C4 C3 -160.2(2) . . . . no
P2 Mn1 C4 C5 -42.9(2) . . . . no
P2 Mn1 C5 C1 -101.0(2) . . . . no
P2 Mn1 C5 C4 141.0(2) . . . . no
P2 Mn2 P1 Mn1 17.03(4) . . . . no
P2 Mn2 P1 Mn3 94.35(4) . . . . no
P2 Mn2 P4 Mn3 -92.38(4) . . . . no
P2 Mn2 P4 Mn4 -13.57(4) . . . . no
P2 Mn2 C6 C7 -81.2(2) . . . . no
P2 Mn2 C6 C10 161.9(2) . . . . no
P2 Mn2 C7 C6 97.2(2) . . . . no
P2 Mn2 C7 C8 -144.9(2) . . . . no
P2 Mn2 C8 C7 39.3(3) . . . . no
P2 Mn2 C8 C9 156.7(2) . . . . no
P2 Mn2 C9 C8 -42.7(4) . . . . no
P2 Mn2 C9 C10 74.4(3) . . . . no
P2 Mn2 C10 C6 -22.5(3) . . . . no
P2 Mn2 C10 C9 -141.16(19) . . . . no
P2 Mn4 P3 Mn1 -14.02(3) . . . . no
P2 Mn4 P3 Mn3 -91.60(4) . . . . no
P2 Mn4 P4 Mn2 13.48(4) . . . . no
P2 Mn4 P4 Mn3 91.20(4) . . . . no
P2 Mn4 C16 C17 68.5(2) . . . . no
P2 Mn4 C16 C20 -174.2(2) . . . . no
P2 Mn4 C17 C16 -110.3(2) . . . . no
P2 Mn4 C17 C18 131.7(2) . . . . no
P2 Mn4 C18 C17 -50.2(2) . . . . no
P2 Mn4 C18 C19 -167.34(19) . . . . no
P2 Mn4 C19 C18 20.4(3) . . . . no
P2 Mn4 C19 C20 -97.0(2) . . . . no
P2 Mn4 C20 C16 7.8(3) . . . . no
P2 Mn4 C20 C19 125.5(2) . . . . no
P3 Mn1 P1 Mn2 91.44(4) . . . . no
P3 Mn1 P1 Mn3 14.06(4) . . . . no
P3 Mn1 P2 Mn2 -91.24(4) . . . . no
P3 Mn1 P2 Mn4 -14.12(4) . . . . no
P3 Mn1 C1 C2 74.6(3) . . . . no
P3 Mn1 C1 C5 -43.1(3) . . . . no
P3 Mn1 C2 C1 -139.78(19) . . . . no
P3 Mn1 C2 C3 -22.3(3) . . . . no
P3 Mn1 C3 C2 161.9(2) . . . . no
P3 Mn1 C3 C4 -80.7(2) . . . . no
P3 Mn1 C4 C3 96.8(2) . . . . no
P3 Mn1 C4 C5 -145.9(2) . . . . no
P3 Mn1 C5 C1 155.70(19) . . . . no
P3 Mn1 C5 C4 37.7(2) . . . . no
P3 Mn3 P1 Mn1 -14.03(4) . . . . no
P3 Mn3 P1 Mn2 -92.81(4) . . . . no
P3 Mn3 P4 Mn2 93.96(4) . . . . no
P3 Mn3 P4 Mn4 16.79(4) . . . . no
P3 Mn3 C11 C12 -165.83(19) . . . . no
P3 Mn3 C11 C15 -48.1(2) . . . . no
P3 Mn3 C12 C11 24.0(3) . . . . no
P3 Mn3 C12 C13 -93.1(3) . . . . no
P3 Mn3 C13 C12 129.9(2) . . . . no
P3 Mn3 C13 C14 11.7(3) . . . . no
P3 Mn3 C14 C13 -171.3(2) . . . . no
P3 Mn3 C14 C15 71.6(2) . . . . no
P3 Mn3 C15 C11 134.8(2) . . . . no
P3 Mn3 C15 C14 -107.6(2) . . . . no
P3 Mn4 P2 Mn1 14.07(3) . . . . no
P3 Mn4 P2 Mn2 93.35(4) . . . . no
P3 Mn4 P4 Mn2 -94.52(4) . . . . no
P3 Mn4 P4 Mn3 -16.79(4) . . . . no
P3 Mn4 C16 C17 173.0(2) . . . . no
P3 Mn4 C16 C20 -69.7(2) . . . . no
P3 Mn4 C17 C16 -9.6(3) . . . . no
P3 Mn4 C17 C18 -127.7(2) . . . . no
P3 Mn4 C18 C17 97.2(3) . . . . no
P3 Mn4 C18 C19 -20.0(3) . . . . no
P3 Mn4 C19 C18 168.07(19) . . . . no
P3 Mn4 C19 C20 50.7(2) . . . . no
P3 Mn4 C20 C16 110.1(2) . . . . no
P3 Mn4 C20 C19 -132.2(2) . . . . no
P4 Mn2 P1 Mn1 -91.41(4) . . . . no
P4 Mn2 P1 Mn3 -14.09(3) . . . . no
P4 Mn2 P2 Mn1 90.83(4) . . . . no
P4 Mn2 P2 Mn4 13.51(4) . . . . no
P4 Mn2 C6 C7 35.7(3) . . . . no
P4 Mn2 C6 C10 -81.2(3) . . . . no
P4 Mn2 C7 C6 -159.2(2) . . . . no
P4 Mn2 C7 C8 -41.3(3) . . . . no
P4 Mn2 C8 C7 141.6(2) . . . . no
P4 Mn2 C8 C9 -101.1(2) . . . . no
P4 Mn2 C9 C8 76.3(2) . . . . no
P4 Mn2 C9 C10 -166.6(2) . . . . no
P4 Mn2 C10 C6 135.5(2) . . . . no
P4 Mn2 C10 C9 16.9(3) . . . . no
P4 Mn3 P1 Mn1 92.97(4) . . . . no
P4 Mn3 P1 Mn2 14.19(3) . . . . no
P4 Mn3 P3 Mn1 -94.14(4) . . . . no
P4 Mn3 P3 Mn4 -16.78(4) . . . . no
P4 Mn3 C11 C12 92.4(2) . . . . no
P4 Mn3 C11 C15 -149.9(2) . . . . no
P4 Mn3 C12 C11 -85.6(2) . . . . no
P4 Mn3 C12 C13 157.4(2) . . . . no
P4 Mn3 C13 C12 -27.1(3) . . . . no
P4 Mn3 C13 C14 -145.3(2) . . . . no
P4 Mn3 C14 C13 65.5(3) . . . . no
P4 Mn3 C14 C15 -51.5(3) . . . . no
P4 Mn3 C15 C11 34.5(2) . . . . no
P4 Mn3 C15 C14 152.13(19) . . . . no
P4 Mn4 P2 Mn1 -92.81(4) . . . . no
P4 Mn4 P2 Mn2 -13.54(4) . . . . no
P4 Mn4 P3 Mn1 94.31(4) . . . . no
P4 Mn4 P3 Mn3 16.73(4) . . . . no
P4 Mn4 C16 C17 -60.0(3) . . . . no
P4 Mn4 C16 C20 57.3(3) . . . . no
P4 Mn4 C17 C16 148.4(2) . . . . no
P4 Mn4 C17 C18 30.3(3) . . . . no
P4 Mn4 C18 C17 -154.4(2) . . . . no
P4 Mn4 C18 C19 88.4(2) . . . . no
P4 Mn4 C19 C18 -89.8(2) . . . . no
P4 Mn4 C19 C20 152.8(2) . . . . no
P4 Mn4 C20 C16 -149.7(2) . . . . no
P4 Mn4 C20 C19 -31.9(2) . . . . no
C1 Mn1 P1 Mn2 -111.54(10) . . . . no
C1 Mn1 P1 Mn3 171.08(10) . . . . no
C1 Mn1 P2 Mn2 117.83(10) . . . . no
C1 Mn1 P2 Mn4 -165.05(10) . . . . no
C1 Mn1 P3 Mn3 -149.61(18) . . . . no
C1 Mn1 P3 Mn4 131.93(19) . . . . no
C1 Mn1 C2 C3 117.5(3) . . . . no
C1 Mn1 C3 C2 -37.3(2) . . . . no
C1 Mn1 C3 C4 80.1(3) . . . . no
C1 Mn1 C4 C3 -79.8(3) . . . . no
C1 Mn1 C4 C5 37.4(2) . . . . no
C1 Mn1 C5 C4 -118.0(3) . . . . no
C1 C2 C3 Mn1 61.4(3) . . . . no
C1 C2 C3 C4 -0.9(5) . . . . no
C2 Mn1 P1 Mn2 -144.46(11) . . . . no
C2 Mn1 P1 Mn3 138.16(11) . . . . no
C2 Mn1 P2 Mn2 105.82(13) . . . . no
C2 Mn1 P2 Mn4 -177.06(13) . . . . no
C2 Mn1 P3 Mn3 -103.71(12) . . . . no
C2 Mn1 P3 Mn4 177.82(12) . . . . no
C2 Mn1 C1 C5 -117.7(3) . . . . no
C2 Mn1 C3 C4 117.4(3) . . . . no
C2 Mn1 C4 C3 -37.6(2) . . . . no
C2 Mn1 C4 C5 79.7(2) . . . . no
C2 Mn1 C5 C1 37.2(2) . . . . no
C2 Mn1 C5 C4 -80.8(2) . . . . no
C2 C1 C5 Mn1 -62.7(3) . . . . no
C2 C1 C5 C4 -1.2(5) . . . . no
C2 C3 C4 Mn1 62.2(3) . . . . no
C2 C3 C4 C5 0.2(5) . . . . no
C3 Mn1 P1 Mn2 -176.13(12) . . . . no
C3 Mn1 P1 Mn3 106.50(12) . . . . no
C3 Mn1 P2 Mn2 156.7(2) . . . . no
C3 Mn1 P2 Mn4 -126.2(2) . . . . no
C3 Mn1 P3 Mn3 -117.22(11) . . . . no
C3 Mn1 P3 Mn4 164.32(11) . . . . no
C3 Mn1 C1 C2 37.7(2) . . . . no
C3 Mn1 C1 C5 -80.0(2) . . . . no
C3 Mn1 C2 C1 -117.5(3) . . . . no
C3 Mn1 C4 C5 117.3(4) . . . . no
C3 Mn1 C5 C1 80.0(2) . . . . no
C3 Mn1 C5 C4 -38.0(2) . . . . no
C3 C4 C5 Mn1 61.4(3) . . . . no
C3 C4 C5 C1 0.6(5) . . . . no
C4 Mn1 P1 Mn2 -171.12(18) . . . . no
C4 Mn1 P1 Mn3 111.50(19) . . . . no
C4 Mn1 P2 Mn2 179.64(13) . . . . no
C4 Mn1 P2 Mn4 -103.25(13) . . . . no
C4 Mn1 P3 Mn3 -155.08(11) . . . . no
C4 Mn1 P3 Mn4 126.45(10) . . . . no
C4 Mn1 C1 C2 80.7(2) . . . . no
C4 Mn1 C1 C5 -37.0(2) . . . . no
C4 Mn1 C2 C1 -79.7(2) . . . . no
C4 Mn1 C2 C3 37.8(2) . . . . no
C4 Mn1 C3 C2 -117.4(3) . . . . no
C4 Mn1 C5 C1 118.0(3) . . . . no
C5 Mn1 P1 Mn2 -112.01(15) . . . . no
C5 Mn1 P1 Mn3 170.62(15) . . . . no
C5 Mn1 P2 Mn2 154.99(11) . . . . no
C5 Mn1 P2 Mn4 -127.89(10) . . . . no
C5 Mn1 P3 Mn3 -177.07(11) . . . . no
C5 Mn1 P3 Mn4 104.46(11) . . . . no
C5 Mn1 C1 C2 117.7(3) . . . . no
C5 Mn1 C2 C1 -37.6(2) . . . . no
C5 Mn1 C2 C3 79.9(2) . . . . no
C5 Mn1 C3 C2 -80.0(2) . . . . no
C5 Mn1 C3 C4 37.4(2) . . . . no
C5 Mn1 C4 C3 -117.3(4) . . . . no
C5 C1 C2 Mn1 62.8(3) . . . . no
C5 C1 C2 C3 1.3(5) . . . . no
C6 Mn2 P1 Mn1 110.33(11) . . . . no
C6 Mn2 P1 Mn3 -172.36(11) . . . . no
C6 Mn2 P2 Mn1 -120.70(11) . . . . no
C6 Mn2 P2 Mn4 161.98(11) . . . . no
C6 Mn2 P4 Mn3 154.75(18) . . . . no
C6 Mn2 P4 Mn4 -126.44(18) . . . . no
C6 Mn2 C7 C8 117.9(3) . . . . no
C6 Mn2 C8 C7 -37.6(2) . . . . no
C6 Mn2 C8 C9 79.8(3) . . . . no
C6 Mn2 C9 C8 -80.3(3) . . . . no
C6 Mn2 C9 C10 36.8(2) . . . . no
C6 Mn2 C10 C9 -118.6(3) . . . . no
C6 C7 C8 Mn2 61.4(3) . . . . no
C6 C7 C8 C9 -0.3(4) . . . . no
C7 Mn2 P1 Mn1 113.88(19) . . . . no
C7 Mn2 P1 Mn3 -168.81(19) . . . . no
C7 Mn2 P2 Mn1 -158.50(14) . . . . no
C7 Mn2 P2 Mn4 124.18(14) . . . . no
C7 Mn2 P4 Mn3 177.51(11) . . . . no
C7 Mn2 P4 Mn4 -103.68(11) . . . . no
C7 Mn2 C6 C10 -116.9(3) . . . . no
C7 Mn2 C8 C9 117.4(4) . . . . no
C7 Mn2 C9 C8 -37.4(3) . . . . no
C7 Mn2 C9 C10 79.7(3) . . . . no
C7 Mn2 C10 C6 38.2(3) . . . . no
C7 Mn2 C10 C9 -80.5(3) . . . . no
C7 C6 C10 Mn2 -62.3(3) . . . . no
C7 C6 C10 C9 -1.1(4) . . . . no
C7 C8 C9 Mn2 62.0(3) . . . . no
C7 C8 C9 C10 -0.3(4) . . . . no
C8 Mn2 P1 Mn1 174.8(2) . . . . no
C8 Mn2 P1 Mn3 -107.9(2) . . . . no
C8 Mn2 P2 Mn1 178.61(14) . . . . no
C8 Mn2 P2 Mn4 101.28(14) . . . . no
C8 Mn2 P4 Mn3 153.44(11) . . . . no
C8 Mn2 P4 Mn4 -127.75(11) . . . . no
C8 Mn2 C6 C7 37.2(2) . . . . no
C8 Mn2 C6 C10 -79.8(3) . . . . no
C8 Mn2 C7 C6 -117.9(3) . . . . no
C8 Mn2 C9 C10 117.1(3) . . . . no
C8 Mn2 C10 C6 80.6(3) . . . . no
C8 Mn2 C10 C9 -38.0(2) . . . . no
C8 C9 C10 Mn2 62.1(3) . . . . no
C8 C9 C10 C6 0.9(4) . . . . no
C9 Mn2 P1 Mn1 175.34(12) . . . . no
C9 Mn2 P1 Mn3 -107.34(12) . . . . no
C9 Mn2 P2 Mn1 -153.8(2) . . . . no
C9 Mn2 P2 Mn4 128.9(2) . . . . no
C9 Mn2 P4 Mn3 116.10(10) . . . . no
C9 Mn2 P4 Mn4 -165.09(10) . . . . no
C9 Mn2 C6 C7 80.0(3) . . . . no
C9 Mn2 C6 C10 -36.9(2) . . . . no
C9 Mn2 C7 C6 -80.0(2) . . . . no
C9 Mn2 C7 C8 37.9(2) . . . . no
C9 Mn2 C8 C7 -117.4(4) . . . . no
C9 Mn2 C10 C6 118.6(3) . . . . no
C10 Mn2 P1 Mn1 142.28(11) . . . . no
C10 Mn2 P1 Mn3 -140.40(11) . . . . no
C10 Mn2 P2 Mn1 -107.20(13) . . . . no
C10 Mn2 P2 Mn4 175.48(13) . . . . no
C10 Mn2 P4 Mn3 105.89(13) . . . . no
C10 Mn2 P4 Mn4 -175.31(13) . . . . no
C10 Mn2 C6 C7 116.9(3) . . . . no
C10 Mn2 C7 C6 -37.6(2) . . . . no
C10 Mn2 C7 C8 80.3(3) . . . . no
C10 Mn2 C8 C7 -79.8(3) . . . . no
C10 Mn2 C8 C9 37.5(2) . . . . no
C10 Mn2 C9 C8 -117.1(3) . . . . no
C10 C6 C7 Mn2 62.5(3) . . . . no
C10 C6 C7 C8 0.9(4) . . . . no
C11 Mn3 P1 Mn1 -165.25(17) . . . . no
C11 Mn3 P1 Mn2 115.97(17) . . . . no
C11 Mn3 P3 Mn1 175.95(11) . . . . no
C11 Mn3 P3 Mn4 -106.69(11) . . . . no
C11 Mn3 P4 Mn2 -157.40(10) . . . . no
C11 Mn3 P4 Mn4 125.43(10) . . . . no
C11 Mn3 C12 C13 -117.0(3) . . . . no
C11 Mn3 C13 C12 38.0(2) . . . . no
C11 Mn3 C13 C14 -80.3(3) . . . . no
C11 Mn3 C14 C13 79.7(3) . . . . no
C11 Mn3 C14 C15 -37.4(2) . . . . no
C11 Mn3 C15 C14 117.6(3) . . . . no
C11 C12 C13 Mn3 -61.8(3) . . . . no
C11 C12 C13 C14 -0.7(4) . . . . no
C12 Mn3 P1 Mn1 -175.03(11) . . . . no
C12 Mn3 P1 Mn2 106.19(11) . . . . no
C12 Mn3 P3 Mn1 160.6(2) . . . . no
C12 Mn3 P3 Mn4 -122.0(2) . . . . no
C12 Mn3 P4 Mn2 -119.43(11) . . . . no
C12 Mn3 P4 Mn4 163.40(11) . . . . no
C12 Mn3 C11 C15 117.7(3) . . . . no
C12 Mn3 C13 C14 -118.3(4) . . . . no
C12 Mn3 C14 C13 36.9(3) . . . . no
C12 Mn3 C14 C15 -80.1(2) . . . . no
C12 Mn3 C15 C11 -37.6(2) . . . . no
C12 Mn3 C15 C14 80.0(2) . . . . no
C12 C11 C15 Mn3 62.3(3) . . . . no
C12 C11 C15 C14 0.5(4) . . . . no
C12 C13 C14 Mn3 -61.2(3) . . . . no
C12 C13 C14 C15 1.0(4) . . . . no
C13 Mn3 P1 Mn1 -145.45(11) . . . . no
C13 Mn3 P1 Mn2 135.77(11) . . . . no
C13 Mn3 P3 Mn1 105.58(16) . . . . no
C13 Mn3 P3 Mn4 -177.06(16) . . . . no
C13 Mn3 P4 Mn2 -103.32(14) . . . . no
C13 Mn3 P4 Mn4 179.51(13) . . . . no
C13 Mn3 C11 C12 -37.6(2) . . . . no
C13 Mn3 C11 C15 80.1(2) . . . . no
C13 Mn3 C12 C11 117.0(3) . . . . no
C13 Mn3 C14 C15 -117.1(4) . . . . no
C13 Mn3 C15 C11 -79.9(2) . . . . no
C13 Mn3 C15 C14 37.8(2) . . . . no
C13 C14 C15 Mn3 -62.5(3) . . . . no
C13 C14 C15 C11 -0.9(4) . . . . no
C14 Mn3 P1 Mn1 -110.82(11) . . . . no
C14 Mn3 P1 Mn2 170.40(11) . . . . no
C14 Mn3 P3 Mn1 112.73(12) . . . . no
C14 Mn3 P3 Mn4 -169.91(12) . . . . no
C14 Mn3 P4 Mn2 -144.8(2) . . . . no
C14 Mn3 P4 Mn4 138.1(2) . . . . no
C14 Mn3 C11 C12 -80.2(2) . . . . no
C14 Mn3 C11 C15 37.5(2) . . . . no
C14 Mn3 C12 C11 79.8(2) . . . . no
C14 Mn3 C12 C13 -37.2(2) . . . . no
C14 Mn3 C13 C12 118.3(4) . . . . no
C14 Mn3 C15 C11 -117.6(3) . . . . no
C15 Mn3 P1 Mn1 -107.71(14) . . . . no
C15 Mn3 P1 Mn2 173.51(14) . . . . no
C15 Mn3 P3 Mn1 148.64(11) . . . . no
C15 Mn3 P3 Mn4 -134.00(11) . . . . no
C15 Mn3 P4 Mn2 -177.71(11) . . . . no
C15 Mn3 P4 Mn4 105.12(11) . . . . no
C15 Mn3 C11 C12 -117.7(3) . . . . no
C15 Mn3 C12 C11 37.3(2) . . . . no
C15 Mn3 C12 C13 -79.7(2) . . . . no
C15 Mn3 C13 C12 80.5(2) . . . . no
C15 Mn3 C13 C14 -37.8(2) . . . . no
C15 Mn3 C14 C13 117.1(4) . . . . no
C15 C11 C12 Mn3 -62.3(3) . . . . no
C15 C11 C12 C13 0.1(4) . . . . no
C16 Mn4 P2 Mn1 111.91(11) . . . . no
C16 Mn4 P2 Mn2 -168.82(11) . . . . no
C16 Mn4 P3 Mn1 -110.71(12) . . . . no
C16 Mn4 P3 Mn3 171.70(12) . . . . no
C16 Mn4 P4 Mn2 139.8(2) . . . . no
C16 Mn4 P4 Mn3 -142.5(2) . . . . no
C16 Mn4 C17 C18 -118.1(4) . . . . no
C16 Mn4 C18 C17 37.2(2) . . . . no
C16 Mn4 C18 C19 -79.9(2) . . . . no
C16 Mn4 C19 C18 80.0(2) . . . . no
C16 Mn4 C19 C20 -37.3(2) . . . . no
C16 Mn4 C20 C19 117.7(3) . . . . no
C16 C17 C18 Mn4 -61.2(3) . . . . no
C16 C17 C18 C19 0.6(4) . . . . no
C17 Mn4 P2 Mn1 147.10(10) . . . . no
C17 Mn4 P2 Mn2 -133.62(11) . . . . no
C17 Mn4 P3 Mn1 -104.80(17) . . . . no
C17 Mn4 P3 Mn3 177.61(17) . . . . no
C17 Mn4 P4 Mn2 101.53(13) . . . . no
C17 Mn4 P4 Mn3 179.26(13) . . . . no
C17 Mn4 C16 C20 117.3(4) . . . . no
C17 Mn4 C18 C19 -117.2(3) . . . . no
C17 Mn4 C19 C18 37.5(2) . . . . no
C17 Mn4 C19 C20 -79.9(2) . . . . no
C17 Mn4 C20 C16 -37.6(2) . . . . no
C17 Mn4 C20 C19 80.1(2) . . . . no
C17 C16 C20 Mn4 62.6(3) . . . . no
C17 C16 C20 C19 1.3(4) . . . . no
C17 C18 C19 Mn4 -62.2(3) . . . . no
C17 C18 C19 C20 0.2(4) . . . . no
C18 Mn4 P2 Mn1 175.43(10) . . . . no
C18 Mn4 P2 Mn2 -105.29(10) . . . . no
C18 Mn4 P3 Mn1 -161.77(19) . . . . no
C18 Mn4 P3 Mn3 120.64(19) . . . . no
C18 Mn4 P4 Mn2 119.48(11) . . . . no
C18 Mn4 P4 Mn3 -162.79(12) . . . . no
C18 Mn4 C16 C17 -37.1(3) . . . . no
C18 Mn4 C16 C20 80.2(3) . . . . no
C18 Mn4 C17 C16 118.1(4) . . . . no
C18 Mn4 C19 C20 -117.4(3) . . . . no
C18 Mn4 C20 C16 -80.0(2) . . . . no
C18 Mn4 C20 C19 37.8(2) . . . . no
C18 C19 C20 Mn4 -62.2(3) . . . . no
C18 C19 C20 C16 -0.9(4) . . . . no
C19 Mn4 P2 Mn1 162.55(17) . . . . no
C19 Mn4 P2 Mn2 -118.18(17) . . . . no
C19 Mn4 P3 Mn1 -174.56(11) . . . . no
C19 Mn4 P3 Mn3 107.86(11) . . . . no
C19 Mn4 P4 Mn2 157.56(10) . . . . no
C19 Mn4 P4 Mn3 -124.72(10) . . . . no
C19 Mn4 C16 C17 -79.9(3) . . . . no
C19 Mn4 C16 C20 37.4(2) . . . . no
C19 Mn4 C17 C16 80.2(3) . . . . no
C19 Mn4 C17 C18 -37.9(2) . . . . no
C19 Mn4 C18 C17 117.2(3) . . . . no
C19 Mn4 C20 C16 -117.7(3) . . . . no
C20 Mn4 P2 Mn1 107.14(14) . . . . no
C20 Mn4 P2 Mn2 -173.59(14) . . . . no
C20 Mn4 P3 Mn1 -146.02(11) . . . . no
C20 Mn4 P3 Mn3 136.40(11) . . . . no
C20 Mn4 P4 Mn2 176.49(12) . . . . no
C20 Mn4 P4 Mn3 -105.79(12) . . . . no
C20 Mn4 C16 C17 -117.3(4) . . . . no
C20 Mn4 C17 C16 37.6(3) . . . . no
C20 Mn4 C17 C18 -80.5(3) . . . . no
C20 Mn4 C18 C17 79.6(2) . . . . no
C20 Mn4 C18 C19 -37.5(2) . . . . no
C20 Mn4 C19 C18 117.4(3) . . . . no
C20 C16 C17 Mn4 -62.6(3) . . . . no
C20 C16 C17 C18 -1.2(4) . . . . no
Mn5 C21 C22 C23 62.0(3) . . . . no
Mn5 C21 C25 C24 -62.7(3) . . . . no
Mn5 C22 C23 C24 62.7(3) . . . . no
Mn5 C23 C24 C25 61.3(3) . . . . no
Mn5 C24 C25 C21 62.8(3) . . . . no
Mn6 C26 C27 C28 61.4(3) . . . . no
Mn6 C26 C30 C29 -62.8(3) . . . . no
Mn6 C27 C28 C29 62.6(3) . . . . no
Mn6 C28 C29 C30 61.1(3) . . . . no
Mn6 C29 C30 C26 63.0(3) . . . . no
Mn7 C31 C32 C33 -62.6(3) . . . . no
Mn7 C31 C35 C34 62.1(3) . . . . no
Mn7 C32 C33 C34 -61.2(3) . . . . no
Mn7 C33 C34 C35 -61.9(3) . . . . no
Mn7 C34 C35 C31 -62.0(3) . . . . no
Mn8 C36 C37 C38 -62.1(3) . . . . no
Mn8 C36 C40 C39 60.9(2) . . . . no
Mn8 C37 C38 C39 -61.5(3) . . . . no
Mn8 C38 C39 C40 -63.0(2) . . . . no
Mn8 C39 C40 C36 -60.8(2) . . . . no
P5 Mn5 P6 Mn6 14.60(4) . . . . no
P5 Mn5 P6 Mn8 92.74(4) . . . . no
P5 Mn5 P8 Mn7 -14.65(3) . . . . no
P5 Mn5 P8 Mn8 -92.86(4) . . . . no
P5 Mn5 C21 C22 -125.5(2) . . . . no
P5 Mn5 C21 C25 -7.3(3) . . . . no
P5 Mn5 C22 C21 99.0(2) . . . . no
P5 Mn5 C22 C23 -18.2(3) . . . . no
P5 Mn5 C23 C22 168.9(2) . . . . no
P5 Mn5 C23 C24 52.0(2) . . . . no
P5 Mn5 C24 C23 -130.4(2) . . . . no
P5 Mn5 C24 C25 111.3(2) . . . . no
P5 Mn5 C25 C21 174.76(19) . . . . no
P5 Mn5 C25 C24 -68.5(2) . . . . no
P5 Mn6 P6 Mn5 -14.69(4) . . . . no
P5 Mn6 P6 Mn8 -92.74(4) . . . . no
P5 Mn6 P7 Mn7 14.43(4) . . . . no
P5 Mn6 P7 Mn8 92.88(4) . . . . no
P5 Mn6 C26 C27 42.0(3) . . . . no
P5 Mn6 C26 C30 160.03(19) . . . . no
P5 Mn6 C27 C26 -141.5(3) . . . . no
P5 Mn6 C27 C28 100.4(2) . . . . no
P5 Mn6 C28 C27 -77.9(2) . . . . no
P5 Mn6 C28 C29 165.5(2) . . . . no
P5 Mn6 C29 C28 -18.4(3) . . . . no
P5 Mn6 C29 C30 -136.7(2) . . . . no
P5 Mn6 C30 C26 -35.2(3) . . . . no
P5 Mn6 C30 C29 81.6(3) . . . . no
P5 Mn7 P7 Mn6 -14.35(4) . . . . no
P5 Mn7 P7 Mn8 -92.40(4) . . . . no
P5 Mn7 P8 Mn5 14.64(3) . . . . no
P5 Mn7 P8 Mn8 92.62(4) . . . . no
P5 Mn7 C31 C32 6.9(3) . . . . no
P5 Mn7 C31 C35 -110.3(2) . . . . no
P5 Mn7 C32 C31 -175.6(2) . . . . no
P5 Mn7 C32 C33 -58.0(3) . . . . no
P5 Mn7 C33 C32 123.8(2) . . . . no
P5 Mn7 C33 C34 -118.3(2) . . . . no
P5 Mn7 C34 C33 62.7(2) . . . . no
P5 Mn7 C34 C35 179.69(19) . . . . no
P5 Mn7 C35 C31 117.4(2) . . . . no
P5 Mn7 C35 C34 -0.5(3) . . . . no
P6 Mn5 P5 Mn6 -14.60(4) . . . . no
P6 Mn5 P5 Mn7 -92.67(4) . . . . no
P6 Mn5 P8 Mn7 92.62(4) . . . . no
P6 Mn5 P8 Mn8 14.41(4) . . . . no
P6 Mn5 C21 C22 133.6(2) . . . . no
P6 Mn5 C21 C25 -108.3(2) . . . . no
P6 Mn5 C22 C21 -49.0(2) . . . . no
P6 Mn5 C22 C23 -166.2(2) . . . . no
P6 Mn5 C23 C22 22.9(3) . . . . no
P6 Mn5 C23 C24 -94.0(2) . . . . no
P6 Mn5 C24 C23 128.4(2) . . . . no
P6 Mn5 C24 C25 10.2(3) . . . . no
P6 Mn5 C25 C21 70.8(2) . . . . no
P6 Mn5 C25 C24 -172.5(2) . . . . no
P6 Mn6 P5 Mn5 14.69(4) . . . . no
P6 Mn6 P5 Mn7 93.03(4) . . . . no
P6 Mn6 P7 Mn7 -93.52(4) . . . . no
P6 Mn6 P7 Mn8 -15.06(3) . . . . no
P6 Mn6 C26 C27 144.7(3) . . . . no
P6 Mn6 C26 C30 -97.3(2) . . . . no
P6 Mn6 C27 C26 -39.2(3) . . . . no
P6 Mn6 C27 C28 -157.35(19) . . . . no
P6 Mn6 C28 C27 40.9(3) . . . . no
P6 Mn6 C28 C29 -75.7(3) . . . . no
P6 Mn6 C29 C28 140.3(2) . . . . no
P6 Mn6 C29 C30 22.0(3) . . . . no
P6 Mn6 C30 C26 80.9(2) . . . . no
P6 Mn6 C30 C29 -162.4(2) . . . . no
P6 Mn8 P7 Mn6 15.03(3) . . . . no
P6 Mn8 P7 Mn7 92.94(4) . . . . no
P6 Mn8 P8 Mn5 -14.44(4) . . . . no
P6 Mn8 P8 Mn7 -92.76(4) . . . . no
P6 Mn8 C36 C37 172.80(18) . . . . no
P6 Mn8 C36 C40 55.5(2) . . . . no
P6 Mn8 C37 C36 -11.2(3) . . . . no
P6 Mn8 C37 C38 106.3(2) . . . . no
P6 Mn8 C38 C37 -118.8(2) . . . . no
P6 Mn8 C38 C39 -1.1(3) . . . . no
P6 Mn8 C39 C38 179.2(2) . . . . no
P6 Mn8 C39 C40 -64.2(2) . . . . no
P6 Mn8 C40 C36 -125.9(2) . . . . no
P6 Mn8 C40 C39 115.7(2) . . . . no
P7 Mn6 P5 Mn5 -92.75(4) . . . . no
P7 Mn6 P5 Mn7 -14.42(4) . . . . no
P7 Mn6 P6 Mn5 93.07(4) . . . . no
P7 Mn6 P6 Mn8 15.02(3) . . . . no
P7 Mn6 C26 C27 -111.3(3) . . . . no
P7 Mn6 C26 C30 6.7(3) . . . . no
P7 Mn6 C27 C26 115.2(3) . . . . no
P7 Mn6 C27 C28 -2.9(3) . . . . no
P7 Mn6 C28 C27 178.1(2) . . . . no
P7 Mn6 C28 C29 61.5(3) . . . . no
P7 Mn6 C29 C28 -119.3(3) . . . . no
P7 Mn6 C29 C30 122.4(2) . . . . no
P7 Mn6 C30 C26 -175.6(2) . . . . no
P7 Mn6 C30 C29 -58.9(2) . . . . no
P7 Mn7 P5 Mn5 92.15(4) . . . . no
P7 Mn7 P5 Mn6 14.38(4) . . . . no
P7 Mn7 P8 Mn5 -92.40(4) . . . . no
P7 Mn7 P8 Mn8 -14.42(4) . . . . no
P7 Mn7 C31 C32 160.7(2) . . . . no
P7 Mn7 C31 C35 43.6(2) . . . . no
P7 Mn7 C32 C31 -33.6(3) . . . . no
P7 Mn7 C32 C33 84.0(3) . . . . no
P7 Mn7 C33 C32 -135.2(2) . . . . no
P7 Mn7 C33 C34 -17.2(3) . . . . no
P7 Mn7 C34 C33 166.6(2) . . . . no
P7 Mn7 C34 C35 -76.4(2) . . . . no
P7 Mn7 C35 C31 -140.0(2) . . . . no
P7 Mn7 C35 C34 102.2(2) . . . . no
P7 Mn8 P6 Mn5 -92.88(4) . . . . no
P7 Mn8 P6 Mn6 -15.07(3) . . . . no
P7 Mn8 P8 Mn5 92.82(4) . . . . no
P7 Mn8 P8 Mn7 14.50(4) . . . . no
P7 Mn8 C36 C37 31.2(3) . . . . no
P7 Mn8 C36 C40 -86.1(3) . . . . no
P7 Mn8 C37 C36 -162.01(18) . . . . no
P7 Mn8 C37 C38 -44.5(2) . . . . no
P7 Mn8 C38 C37 138.9(2) . . . . no
P7 Mn8 C38 C39 -103.4(2) . . . . no
P7 Mn8 C39 C38 75.4(2) . . . . no
P7 Mn8 C39 C40 -168.0(2) . . . . no
P7 Mn8 C40 C36 134.0(2) . . . . no
P7 Mn8 C40 C39 15.6(3) . . . . no
P8 Mn5 P5 Mn6 92.72(4) . . . . no
P8 Mn5 P5 Mn7 14.65(3) . . . . no
P8 Mn5 P6 Mn6 -92.56(4) . . . . no
P8 Mn5 P6 Mn8 -14.42(4) . . . . no
P8 Mn5 C21 C22 32.6(2) . . . . no
P8 Mn5 C21 C25 150.81(17) . . . . no
P8 Mn5 C22 C21 -152.1(2) . . . . no
P8 Mn5 C22 C23 90.6(2) . . . . no
P8 Mn5 C23 C22 -87.9(2) . . . . no
P8 Mn5 C23 C24 155.2(2) . . . . no
P8 Mn5 C24 C23 -29.6(3) . . . . no
P8 Mn5 C24 C25 -147.84(18) . . . . no
P8 Mn5 C25 C21 -55.3(3) . . . . no
P8 Mn5 C25 C24 61.5(3) . . . . no
P8 Mn7 P5 Mn5 -14.62(3) . . . . no
P8 Mn7 P5 Mn6 -92.39(4) . . . . no
P8 Mn7 P7 Mn6 92.50(4) . . . . no
P8 Mn7 P7 Mn8 14.45(4) . . . . no
P8 Mn7 C31 C32 -97.5(2) . . . . no
P8 Mn7 C31 C35 145.4(2) . . . . no
P8 Mn7 C32 C31 81.0(2) . . . . no
P8 Mn7 C32 C33 -161.4(2) . . . . no
P8 Mn7 C33 C32 23.1(3) . . . . no
P8 Mn7 C33 C34 141.03(19) . . . . no
P8 Mn7 C34 C33 -74.5(3) . . . . no
P8 Mn7 C34 C35 42.5(3) . . . . no
P8 Mn7 C35 C31 -38.8(2) . . . . no
P8 Mn7 C35 C34 -156.68(18) . . . . no
P8 Mn8 P6 Mn5 14.42(4) . . . . no
P8 Mn8 P6 Mn6 92.23(4) . . . . no
P8 Mn8 P7 Mn6 -92.40(4) . . . . no
P8 Mn8 P7 Mn7 -14.50(4) . . . . no
P8 Mn8 C36 C37 -83.37(19) . . . . no
P8 Mn8 C36 C40 159.4(2) . . . . no
P8 Mn8 C37 C36 95.33(19) . . . . no
P8 Mn8 C37 C38 -147.2(2) . . . . no
P8 Mn8 C38 C37 37.3(2) . . . . no
P8 Mn8 C38 C39 155.04(19) . . . . no
P8 Mn8 C39 C38 -46.7(3) . . . . no
P8 Mn8 C39 C40 69.9(3) . . . . no
P8 Mn8 C40 C36 -25.4(3) . . . . no
P8 Mn8 C40 C39 -143.79(19) . . . . no
C21 Mn5 P5 Mn6 -106.66(13) . . . . no
C21 Mn5 P5 Mn7 175.28(13) . . . . no
C21 Mn5 P6 Mn6 148.36(10) . . . . no
C21 Mn5 P6 Mn8 -133.51(10) . . . . no
C21 Mn5 P8 Mn7 -178.72(11) . . . . no
C21 Mn5 P8 Mn8 103.06(11) . . . . no
C21 Mn5 C22 C23 -117.3(3) . . . . no
C21 Mn5 C23 C22 37.2(2) . . . . no
C21 Mn5 C23 C24 -79.6(2) . . . . no
C21 Mn5 C24 C23 80.4(2) . . . . no
C21 Mn5 C24 C25 -37.9(2) . . . . no
C21 Mn5 C25 C24 116.8(3) . . . . no
C21 C22 C23 Mn5 -62.6(3) . . . . no
C21 C22 C23 C24 0.1(5) . . . . no
C22 Mn5 P5 Mn6 -163.38(19) . . . . no
C22 Mn5 P5 Mn7 118.56(19) . . . . no
C22 Mn5 P6 Mn6 175.83(11) . . . . no
C22 Mn5 P6 Mn8 -106.03(11) . . . . no
C22 Mn5 P8 Mn7 -159.62(11) . . . . no
C22 Mn5 P8 Mn8 122.17(11) . . . . no
C22 Mn5 C21 C25 118.2(3) . . . . no
C22 Mn5 C23 C24 -116.9(3) . . . . no
C22 Mn5 C24 C23 38.2(2) . . . . no
C22 Mn5 C24 C25 -80.0(2) . . . . no
C22 Mn5 C25 C21 -36.9(2) . . . . no
C22 Mn5 C25 C24 79.9(2) . . . . no
C22 C21 C25 Mn5 61.3(3) . . . . no
C22 C21 C25 C24 -1.4(5) . . . . no
C22 C23 C24 Mn5 -62.2(3) . . . . no
C22 C23 C24 C25 -0.9(5) . . . . no
C23 Mn5 P5 Mn6 -175.00(11) . . . . no
C23 Mn5 P5 Mn7 106.94(11) . . . . no
C23 Mn5 P6 Mn6 161.22(18) . . . . no
C23 Mn5 P6 Mn8 -120.64(18) . . . . no
C23 Mn5 P8 Mn7 -121.49(10) . . . . no
C23 Mn5 P8 Mn8 160.30(10) . . . . no
C23 Mn5 C21 C22 -38.0(2) . . . . no
C23 Mn5 C21 C25 80.1(2) . . . . no
C23 Mn5 C22 C21 117.3(3) . . . . no
C23 Mn5 C24 C25 -118.2(3) . . . . no
C23 Mn5 C25 C21 -79.9(2) . . . . no
C23 Mn5 C25 C24 36.9(2) . . . . no
C23 C24 C25 Mn5 -61.3(3) . . . . no
C23 C24 C25 C21 1.5(5) . . . . no
C24 Mn5 P5 Mn6 -146.10(10) . . . . no
C24 Mn5 P5 Mn7 135.84(10) . . . . no
C24 Mn5 P6 Mn6 106.51(14) . . . . no
C24 Mn5 P6 Mn8 -175.35(14) . . . . no
C24 Mn5 P8 Mn7 -104.00(12) . . . . no
C24 Mn5 P8 Mn8 177.78(12) . . . . no
C24 Mn5 C21 C22 -80.3(2) . . . . no
C24 Mn5 C21 C25 37.9(2) . . . . no
C24 Mn5 C22 C21 79.7(2) . . . . no
C24 Mn5 C22 C23 -37.5(2) . . . . no
C24 Mn5 C23 C22 116.9(3) . . . . no
C24 Mn5 C25 C21 -116.8(3) . . . . no
C25 Mn5 P5 Mn6 -111.14(10) . . . . no
C25 Mn5 P5 Mn7 170.80(10) . . . . no
C25 Mn5 P6 Mn6 112.72(10) . . . . no
C25 Mn5 P6 Mn8 -169.15(10) . . . . no
C25 Mn5 P8 Mn7 -143.25(19) . . . . no
C25 Mn5 P8 Mn8 138.53(19) . . . . no
C25 Mn5 C21 C22 -118.2(3) . . . . no
C25 Mn5 C22 C21 37.2(2) . . . . no
C25 Mn5 C22 C23 -80.0(2) . . . . no
C25 Mn5 C23 C22 79.7(2) . . . . no
C25 Mn5 C23 C24 -37.1(2) . . . . no
C25 Mn5 C24 C23 118.2(3) . . . . no
C25 C21 C22 Mn5 -61.2(3) . . . . no
C25 C21 C22 C23 0.9(5) . . . . no
C26 Mn6 P5 Mn5 104.40(13) . . . . no
C26 Mn6 P5 Mn7 -177.26(13) . . . . no
C26 Mn6 P6 Mn5 -126.45(12) . . . . no
C26 Mn6 P6 Mn8 155.50(11) . . . . no
C26 Mn6 P7 Mn7 169.15(17) . . . . no
C26 Mn6 P7 Mn8 -112.40(17) . . . . no
C26 Mn6 C27 C28 -118.1(3) . . . . no
C26 Mn6 C28 C27 36.7(2) . . . . no
C26 Mn6 C28 C29 -79.9(3) . . . . no
C26 Mn6 C29 C28 80.1(3) . . . . no
C26 Mn6 C29 C30 -38.2(2) . . . . no
C26 Mn6 C30 C29 116.8(3) . . . . no
C26 C27 C28 Mn6 -62.2(3) . . . . no
C26 C27 C28 C29 0.5(4) . . . . no
C27 Mn6 P5 Mn5 128.44(13) . . . . no
C27 Mn6 P5 Mn7 -153.23(13) . . . . no
C27 Mn6 P6 Mn5 -103.86(12) . . . . no
C27 Mn6 P6 Mn8 178.10(12) . . . . no
C27 Mn6 P7 Mn7 110.23(16) . . . . no
C27 Mn6 P7 Mn8 -171.32(16) . . . . no
C27 Mn6 C26 C30 118.0(4) . . . . no
C27 Mn6 C28 C29 -116.6(3) . . . . no
C27 Mn6 C29 C28 38.2(3) . . . . no
C27 Mn6 C29 C30 -80.1(3) . . . . no
C27 Mn6 C30 C26 -36.7(2) . . . . no
C27 Mn6 C30 C29 80.0(3) . . . . no
C27 C26 C30 Mn6 61.2(3) . . . . no
C27 C26 C30 C29 -1.6(4) . . . . no
C27 C28 C29 Mn6 -62.6(3) . . . . no
C27 C28 C29 C30 -1.4(4) . . . . no
C28 Mn6 P5 Mn5 165.84(13) . . . . no
C28 Mn6 P5 Mn7 -115.82(13) . . . . no
C28 Mn6 P6 Mn5 -130.3(2) . . . . no
C28 Mn6 P6 Mn8 151.7(2) . . . . no
C28 Mn6 P7 Mn7 108.42(11) . . . . no
C28 Mn6 P7 Mn8 -173.13(11) . . . . no
C28 Mn6 C26 C27 -37.6(3) . . . . no
C28 Mn6 C26 C30 80.4(3) . . . . no
C28 Mn6 C27 C26 118.1(3) . . . . no
C28 Mn6 C29 C30 -118.3(4) . . . . no
C28 Mn6 C30 C26 -79.6(3) . . . . no
C28 Mn6 C30 C29 37.2(2) . . . . no
C28 C29 C30 Mn6 -61.1(3) . . . . no
C28 C29 C30 C26 1.9(4) . . . . no
C29 Mn6 P5 Mn5 177.03(15) . . . . no
C29 Mn6 P5 Mn7 -104.64(15) . . . . no
C29 Mn6 P6 Mn5 -177.47(14) . . . . no
C29 Mn6 P6 Mn8 104.49(14) . . . . no
C29 Mn6 P7 Mn7 141.42(11) . . . . no
C29 Mn6 P7 Mn8 -140.13(11) . . . . no
C29 Mn6 C26 C27 -80.2(3) . . . . no
C29 Mn6 C26 C30 37.8(2) . . . . no
C29 Mn6 C27 C26 80.2(3) . . . . no
C29 Mn6 C27 C28 -38.0(2) . . . . no
C29 Mn6 C28 C27 116.6(3) . . . . no
C29 Mn6 C30 C26 -116.8(3) . . . . no
C30 Mn6 P5 Mn5 127.0(2) . . . . no
C30 Mn6 P5 Mn7 -154.6(2) . . . . no
C30 Mn6 P6 Mn5 -164.23(12) . . . . no
C30 Mn6 P6 Mn8 117.73(11) . . . . no
C30 Mn6 P7 Mn7 173.38(11) . . . . no
C30 Mn6 P7 Mn8 -108.16(11) . . . . no
C30 Mn6 C26 C27 -118.0(4) . . . . no
C30 Mn6 C27 C26 37.7(3) . . . . no
C30 Mn6 C27 C28 -80.5(2) . . . . no
C30 Mn6 C28 C27 79.6(3) . . . . no
C30 Mn6 C28 C29 -37.1(3) . . . . no
C30 Mn6 C29 C28 118.3(4) . . . . no
C30 C26 C27 Mn6 -60.7(3) . . . . no
C30 C26 C27 C28 0.7(4) . . . . no
C31 Mn7 P5 Mn5 -112.71(18) . . . . no
C31 Mn7 P5 Mn6 169.52(17) . . . . no
C31 Mn7 P7 Mn6 -177.88(11) . . . . no
C31 Mn7 P7 Mn8 104.07(11) . . . . no
C31 Mn7 P8 Mn5 156.20(10) . . . . no
C31 Mn7 P8 Mn8 -125.83(10) . . . . no
C31 Mn7 C32 C33 117.6(4) . . . . no
C31 Mn7 C33 C32 -37.7(2) . . . . no
C31 Mn7 C33 C34 80.3(3) . . . . no
C31 Mn7 C34 C33 -79.8(2) . . . . no
C31 Mn7 C34 C35 37.1(2) . . . . no
C31 Mn7 C35 C34 -117.9(3) . . . . no
C31 C32 C33 Mn7 62.0(3) . . . . no
C31 C32 C33 C34 0.8(5) . . . . no
C32 Mn7 P5 Mn5 -108.35(11) . . . . no
C32 Mn7 P5 Mn6 173.88(11) . . . . no
C32 Mn7 P7 Mn6 -156.34(18) . . . . no
C32 Mn7 P7 Mn8 125.61(18) . . . . no
C32 Mn7 P8 Mn5 118.65(11) . . . . no
C32 Mn7 P8 Mn8 -163.38(12) . . . . no
C32 Mn7 C31 C35 -117.2(3) . . . . no
C32 Mn7 C33 C34 117.9(4) . . . . no
C32 Mn7 C34 C33 -37.1(2) . . . . no
C32 Mn7 C34 C35 79.9(2) . . . . no
C32 Mn7 C35 C31 37.9(2) . . . . no
C32 Mn7 C35 C34 -80.0(2) . . . . no
C32 C31 C35 Mn7 -62.1(3) . . . . no
C32 C31 C35 C34 0.0(5) . . . . no
C32 C33 C34 Mn7 61.1(3) . . . . no
C32 C33 C34 C35 -0.8(5) . . . . no
C33 Mn7 P5 Mn5 -139.67(11) . . . . no
C33 Mn7 P5 Mn6 142.56(11) . . . . no
C33 Mn7 P7 Mn6 -105.47(15) . . . . no
C33 Mn7 P7 Mn8 176.49(14) . . . . no
C33 Mn7 P8 Mn5 104.84(15) . . . . no
C33 Mn7 P8 Mn8 -177.19(15) . . . . no
C33 Mn7 C31 C32 37.2(2) . . . . no
C33 Mn7 C31 C35 -80.0(2) . . . . no
C33 Mn7 C32 C31 -117.6(4) . . . . no
C33 Mn7 C34 C35 116.9(3) . . . . no
C33 Mn7 C35 C31 80.1(2) . . . . no
C33 Mn7 C35 C34 -37.8(2) . . . . no
C33 C34 C35 Mn7 62.5(3) . . . . no
C33 C34 C35 C31 0.5(5) . . . . no
C34 Mn7 P5 Mn5 -172.96(10) . . . . no
C34 Mn7 P5 Mn6 109.27(10) . . . . no
C34 Mn7 P7 Mn6 -115.92(11) . . . . no
C34 Mn7 P7 Mn8 166.03(11) . . . . no
C34 Mn7 P8 Mn5 151.5(2) . . . . no
C34 Mn7 P8 Mn8 -130.6(2) . . . . no
C34 Mn7 C31 C32 79.7(2) . . . . no
C34 Mn7 C31 C35 -37.5(2) . . . . no
C34 Mn7 C32 C31 -80.3(3) . . . . no
C34 Mn7 C32 C33 37.4(2) . . . . no
C34 Mn7 C33 C32 -117.9(4) . . . . no
C34 Mn7 C35 C31 117.9(3) . . . . no
C35 Mn7 P5 Mn5 -172.67(15) . . . . no
C35 Mn7 P5 Mn6 109.56(15) . . . . no
C35 Mn7 P7 Mn6 -152.86(10) . . . . no
C35 Mn7 P7 Mn8 129.10(10) . . . . no
C35 Mn7 P8 Mn5 178.76(11) . . . . no
C35 Mn7 P8 Mn8 -103.26(11) . . . . no
C35 Mn7 C31 C32 117.2(3) . . . . no
C35 Mn7 C32 C31 -37.5(2) . . . . no
C35 Mn7 C32 C33 80.1(3) . . . . no
C35 Mn7 C33 C32 -80.0(3) . . . . no
C35 Mn7 C33 C34 37.9(2) . . . . no
C35 Mn7 C34 C33 -116.9(3) . . . . no
C35 C31 C32 Mn7 62.1(3) . . . . no
C35 C31 C32 C33 -0.5(5) . . . . no
C36 Mn8 P6 Mn5 107.87(10) . . . . no
C36 Mn8 P6 Mn6 -174.32(10) . . . . no
C36 Mn8 P7 Mn6 156.74(18) . . . . no
C36 Mn8 P7 Mn7 -125.36(18) . . . . no
C36 Mn8 P8 Mn5 -118.46(11) . . . . no
C36 Mn8 P8 Mn7 163.22(11) . . . . no
C36 Mn8 C37 C38 117.5(3) . . . . no
C36 Mn8 C38 C37 -37.8(2) . . . . no
C36 Mn8 C38 C39 79.9(2) . . . . no
C36 Mn8 C39 C38 -79.7(2) . . . . no
C36 Mn8 C39 C40 36.8(2) . . . . no
C36 Mn8 C40 C39 -118.4(3) . . . . no
C36 C37 C38 Mn8 61.7(3) . . . . no
C36 C37 C38 C39 0.3(4) . . . . no
C37 Mn8 P6 Mn5 114.92(16) . . . . no
C37 Mn8 P6 Mn6 -167.27(16) . . . . no
C37 Mn8 P7 Mn6 176.71(10) . . . . no
C37 Mn8 P7 Mn7 -105.39(10) . . . . no
C37 Mn8 P8 Mn5 -156.20(11) . . . . no
C37 Mn8 P8 Mn7 125.49(11) . . . . no
C37 Mn8 C36 C40 -117.3(3) . . . . no
C37 Mn8 C38 C39 117.7(3) . . . . no
C37 Mn8 C39 C38 -37.0(2) . . . . no
C37 Mn8 C39 C40 79.6(2) . . . . no
C37 Mn8 C40 C36 37.9(2) . . . . no
C37 Mn8 C40 C39 -80.5(2) . . . . no
C37 C36 C40 Mn8 -62.4(2) . . . . no
C37 C36 C40 C39 -1.6(4) . . . . no
C37 C38 C39 Mn8 61.8(3) . . . . no
C37 C38 C39 C40 -1.2(4) . . . . no
C38 Mn8 P6 Mn5 172.70(15) . . . . no
C38 Mn8 P6 Mn6 -109.48(15) . . . . no
C38 Mn8 P7 Mn6 151.36(10) . . . . no
C38 Mn8 P7 Mn7 -130.74(10) . . . . no
C38 Mn8 P8 Mn5 -177.84(12) . . . . no
C38 Mn8 P8 Mn7 103.84(12) . . . . no
C38 Mn8 C36 C37 37.2(2) . . . . no
C38 Mn8 C36 C40 -80.1(2) . . . . no
C38 Mn8 C37 C36 -117.5(3) . . . . no
C38 Mn8 C39 C40 116.6(3) . . . . no
C38 Mn8 C40 C36 80.0(2) . . . . no
C38 Mn8 C40 C39 -38.4(2) . . . . no
C38 C39 C40 Mn8 62.6(2) . . . . no
C38 C39 C40 C36 1.7(4) . . . . no
C39 Mn8 P6 Mn5 171.99(11) . . . . no
C39 Mn8 P6 Mn6 -110.19(11) . . . . no
C39 Mn8 P7 Mn6 114.33(11) . . . . no
C39 Mn8 P7 Mn7 -167.77(11) . . . . no
C39 Mn8 P8 Mn5 -147.5(2) . . . . no
C39 Mn8 P8 Mn7 134.2(2) . . . . no
C39 Mn8 C36 C37 80.3(2) . . . . no
C39 Mn8 C36 C40 -37.0(2) . . . . no
C39 Mn8 C37 C36 -79.7(2) . . . . no
C39 Mn8 C37 C38 37.8(2) . . . . no
C39 Mn8 C38 C37 -117.7(3) . . . . no
C39 Mn8 C40 C36 118.4(3) . . . . no
C40 Mn8 P6 Mn5 138.29(10) . . . . no
C40 Mn8 P6 Mn6 -143.90(10) . . . . no
C40 Mn8 P7 Mn6 104.88(14) . . . . no
C40 Mn8 P7 Mn7 -177.22(14) . . . . no
C40 Mn8 P8 Mn5 -103.36(13) . . . . no
C40 Mn8 P8 Mn7 178.32(13) . . . . no
C40 Mn8 C36 C37 117.3(3) . . . . no
C40 Mn8 C37 C36 -37.3(2) . . . . no
C40 Mn8 C37 C38 80.1(2) . . . . no
C40 Mn8 C38 C37 -80.0(2) . . . . no
C40 Mn8 C38 C39 37.7(2) . . . . no
C40 Mn8 C39 C38 -116.6(3) . . . . no
C40 C36 C37 Mn8 62.9(2) . . . . no
C40 C36 C37 C38 0.8(4) . . . . no

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-27 0 8 0.0651 -26.9808 0.0003 7.9962 0.5022 -0.0021 -0.8830
15 -5 -7 0.2186 14.9821 -4.9949 -6.9915 -1.0058 -0.0735 0.0750
-26 -1 8 0.0727 -25.9818 -0.9987 7.9970 0.3428 0.0340 -0.9304
-14 -5 2 0.2232 -13.9967 -4.9946 2.0041 -0.4641 -0.0501 -0.8719
-1 -1 16 0.0131 -0.9794 -1.0005 15.9886 -0.0370 1.0077 -0.0567
1 1 -16 0.0131 0.9794 1.0005 -15.9886 0.0370 -1.0077 0.0567
-2 6 3 0.2676 -1.9908 5.9938 2.9925 0.9057 0.0479 0.4309
27 0 -8 0.0440 26.9808 -0.0003 -7.9962 -0.5022 0.0021 0.8830
26 1 -7 0.0664 25.9832 0.9986 -6.9977 -0.3372 0.0291 0.9341

_olex2_submission_special_instructions 'No special instructions were received'

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404880'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;
;
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C20 H20 Br Cu Mn4 P4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C20 H20 Br Cu Mn4 P4'
_chemical_formula_weight         747.45
# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm = Det. by chiral ref. mol. with known abs.conf
# ad = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn = Det. with reference to synthesis
# unk = Unknown/Arbitrary
_chemical_absolute_configuration ?
_chemical_compound_source        'see text'
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20Mn4P4CuBr
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'
Br Br -0.6763 1.2805 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 ' 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'
P P 0.2955 0.4335 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
#===END
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z

_symmetry_Int_Tables_number      9
_cell_length_a                   14.1032(6)
_cell_length_b                   12.6047(5)
_cell_length_c                   12.7139(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.172(3)
_cell_angle_gamma                90
_cell_volume                     2217.28(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.0410
_cell_measurement_theta_min      4.7280
_cell_special_details            
;
;
_exptl_absorpt_coefficient_mu    23.994
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.320
# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.0436
_exptl_crystal_size_min          0.0287
_exptl_crystal_size_rad          ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
# number of measured reflections (redundant set)
_diffrn_reflns_number            3838
_diffrn_reflns_reduction_process 
;
;
_diffrn_reflns_theta_full        66.48
_diffrn_reflns_theta_max         66.48
_diffrn_reflns_theta_min         4.75
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   25.00  107.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3181   38.0000  150.0000 164

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00  113.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3181   38.0000   60.0000 156

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00   83.00   0.5000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000   90.0000 146

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   64.00   0.5000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega   15.00   95.00   0.5000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  120.0000 160

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  155.00   0.5000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  120.0000 274

#__ type_ start__ end____ width___ exp.time_
  7 omega   27.00   53.00   0.5000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   22.00   67.00   0.5000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0926681000
_diffrn_orient_matrix_UB_12      -0.0019412000
_diffrn_orient_matrix_UB_13      -0.0472307000
_diffrn_orient_matrix_UB_21      -0.0575772000
_diffrn_orient_matrix_UB_22      0.0410155000
_diffrn_orient_matrix_UB_23      -0.1076795000
_diffrn_orient_matrix_UB_31      0.0222543000
_diffrn_orient_matrix_UB_32      0.1151177000
_diffrn_orient_matrix_UB_33      0.0378116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
# number of observed reflections (> n sig(I))
_reflns_number_gt                2370
# number of unique reflections
_reflns_number_total             2437
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     65.72
_reflns_threshold_expression     >2σ(i)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0997P)²+8.6777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1248
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Br1(0.43) Br2(0.57)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br Uani 1.0447(5) 0.2533(3) -0.1212(3) 0.570 0.0667(16) d P A 2
Cu1 Cu Uani 1.01093(11) 0.11241(10) -0.01647(11) 1.000 0.0211(4) d . . .
Mn1 Mn Uani 0.89536(10) 0.11171(10) 0.26584(11) 1.000 0.0125(4) d . . .
Mn2 Mn Uani 1.09282(10) 0.12909(11) 0.30250(11) 1.000 0.0127(4) d . . .
Mn3 Mn Uani 0.98924(10) 0.21901(10) 0.43943(11) 1.000 0.0132(4) d . . .
Mn4 Mn Uani 0.97946(10) 0.30191(10) 0.24231(11) 1.000 0.0134(4) d . . .
Br1 Br Uani 1.1027(6) 0.2500(5) -0.0757(7) 0.430 0.079(3) d P A 1
P1 P Uani 1.00233(16) 0.04734(17) 0.40362(18) 1.000 0.0141(6) d . . .
P2 P Uani 0.85684(16) 0.27018(17) 0.32492(19) 1.000 0.0163(6) d . . .
P3 P Uani 1.10995(16) 0.29204(17) 0.37345(19) 1.000 0.0149(6) d . . .
P4 P Uani 0.98804(16) 0.15473(17) 0.14887(17) 1.000 0.0133(6) d . A .
C1 C Uani 0.7642(6) 0.0948(8) 0.1472(8) 1.000 0.018(3) d . . .
C2 C Uani 0.7399(6) 0.0947(8) 0.2505(9) 1.000 0.021(3) d . . .
C3 C Uani 0.7865(6) 0.0066(8) 0.3055(8) 1.000 0.020(3) d . . .
C4 C Uani 0.8382(7) -0.0484(7) 0.2389(8) 1.000 0.018(3) d . . .
C5 C Uani 0.8232(7) 0.0056(7) 0.1408(8) 1.000 0.020(3) d . . .
C6 C Uani 1.1747(7) 0.0410(9) 0.2017(9) 1.000 0.026(3) d . . .
C7 C Uani 1.2219(8) 0.1354(9) 0.2334(10) 1.000 0.031(3) d . . .
C8 C Uani 1.2500(8) 0.1328(9) 0.3480(11) 1.000 0.032(4) d . . .
C9 C Uani 1.2155(7) 0.0384(8) 0.3830(8) 1.000 0.024(3) d . . .
C10 C Uani 1.1695(7) -0.0201(7) 0.2921(8) 1.000 0.020(3) d . . .
C11 C Uani 0.9058(7) 0.2260(8) 0.5644(8) 1.000 0.022(3) d . . .
C12 C Uani 0.9335(8) 0.3301(8) 0.5448(8) 1.000 0.024(3) d . . .
C13 C Uani 1.0347(8) 0.3350(8) 0.5665(9) 1.000 0.026(3) d . . .
C14 C Uani 1.0699(7) 0.2336(8) 0.6020(7) 1.000 0.018(3) d . . .
C15 C Uani 0.9919(7) 0.1657(8) 0.6028(8) 1.000 0.020(3) d . . .
C16 C Uani 0.9611(9) 0.3799(7) 0.0875(9) 1.000 0.025(3) d . . .
C17 C Uani 0.8836(8) 0.4078(7) 0.1375(9) 1.000 0.025(3) d . . .
C18 C Uani 0.9231(8) 0.4633(7) 0.2319(8) 1.000 0.022(3) d U . .
C19 C Uani 1.0232(8) 0.4674(7) 0.2420(8) 1.000 0.022(3) d . . .
C20 C Uani 1.0474(8) 0.4148(8) 0.1531(10) 1.000 0.025(3) d . . .
H1 H Uiso 0.74460 0.14460 0.09340 1.000 0.0210 c R . .
H2 H Uiso 0.70080 0.14350 0.27670 1.000 0.0250 c R . .
H3 H Uiso 0.78350 -0.01240 0.37550 1.000 0.0250 c R . .
H4 H Uiso 0.87530 -0.10910 0.25650 1.000 0.0220 c R . .
H5 H Uiso 0.84820 -0.01410 0.08110 1.000 0.0240 c R . .
H6 H Uiso 1.15030 0.02130 0.13120 1.000 0.0300 c R . .
H7 H Uiso 1.23330 0.19030 0.18870 1.000 0.0380 c R . .
H8 H Uiso 1.28490 0.18470 0.39100 1.000 0.0390 c R . .
H9 H Uiso 1.22160 0.01720 0.45410 1.000 0.0280 c R . .
H10 H Uiso 1.14120 -0.08670 0.29250 1.000 0.0230 c R . .
H11 H Uiso 0.84280 0.20050 0.55420 1.000 0.0260 c R . .
H12 H Uiso 0.89180 0.38610 0.52140 1.000 0.0290 c R . .
H13 H Uiso 1.07200 0.39430 0.55890 1.000 0.0310 c R . .
H14 H Uiso 1.13470 0.21510 0.62180 1.000 0.0220 c R . .
H15 H Uiso 0.99510 0.09500 0.62410 1.000 0.0240 c R . .
H16 H Uiso 0.95590 0.34450 0.02240 1.000 0.0300 c R . .
H17 H Uiso 0.81860 0.39240 0.11280 1.000 0.0290 c R . .
H18 H Uiso 0.88820 0.49260 0.27970 1.000 0.0250 c R . .
H19 H Uiso 1.06640 0.49910 0.29770 1.000 0.0260 c R . .
H20 H Uiso 1.10940 0.40500 0.14000 1.000 0.0300 c R . .


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Cu1 2.324(4) . . yes
Cu1 P1 2.248(3) . 2_554 yes
Cu1 P4 2.252(3) . . yes
Mn1 P1 2.231(3) . . yes
Mn1 P2 2.238(3) . . yes
Mn1 P4 2.229(3) . . yes
Mn1 C1 2.159(9) . . yes
Mn1 C2 2.174(9) . . yes
Mn1 C3 2.160(9) . . yes
Mn1 C4 2.176(9) . . yes
Mn1 C5 2.174(10) . . yes
Mn2 P1 2.231(3) . . yes
Mn2 P3 2.238(3) . . yes
Mn2 P4 2.233(3) . . yes
Mn2 C6 2.187(11) . . yes
Mn2 C7 2.171(12) . . yes
Mn2 C8 2.180(12) . . yes
Mn2 C9 2.159(10) . . yes
Mn2 C10 2.186(9) . . yes
Mn3 P1 2.226(2) . . yes
Mn3 P2 2.229(3) . . yes
Mn3 P3 2.237(3) . . yes
Mn3 C11 2.154(10) . . yes
Mn3 C12 2.187(10) . . yes
Mn3 C13 2.181(11) . . yes
Mn3 C14 2.165(9) . . yes
Mn3 C15 2.177(10) . . yes
Mn4 P2 2.227(3) . . yes
Mn4 P3 2.235(3) . . yes
Mn4 P4 2.219(3) . . yes
Mn4 C16 2.170(11) . . yes
Mn4 C17 2.165(11) . . yes
Mn4 C18 2.179(9) . . yes
Mn4 C19 2.176(9) . . yes
Mn4 C20 2.157(11) . . yes
Br1 Cu1 2.372(8) . . yes
C1 C2 1.420(15) . . no
C1 C5 1.411(13) . . no
C1 H1 0.9300 . . no
C2 C3 1.406(14) . . no
C2 H2 0.9300 . . no
C3 C4 1.403(14) . . no
C3 H3 0.9300 . . no
C4 C5 1.401(14) . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 C7 1.385(16) . . no
C6 C10 1.397(15) . . no
C6 H6 0.9300 . . no
C7 C8 1.434(19) . . no
C7 H7 0.9300 . . no
C8 C9 1.391(15) . . no
C8 H8 0.9300 . . no
C9 C10 1.418(14) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 C12 1.405(14) . . no
C11 C15 1.436(14) . . no
C11 H11 0.9300 . . no
C12 C13 1.402(16) . . no
C12 H12 0.9300 . . no
C13 C14 1.413(14) . . no
C13 H13 0.9300 . . no
C14 C15 1.395(14) . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 C17 1.411(17) . . no
C16 C20 1.406(17) . . no
C16 H16 0.9300 . . no
C17 C18 1.408(15) . . no
C17 H17 0.9300 . . no
C18 C19 1.394(16) . . no
C18 H18 0.9300 . . no
C19 C20 1.408(15) . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Cu1 P1 115.13(13) . . 2_554 yes
Br2 Cu1 P4 115.87(12) . . . yes
Br1 Cu1 P1 119.8(2) . . 2_554 yes
Br1 Cu1 P4 108.0(2) . . . yes
P1 Cu1 P4 128.99(10) 2_554 . . yes
P1 Mn1 P2 103.43(10) . . . yes
P1 Mn1 P4 102.57(10) . . . yes
P1 Mn1 C1 150.5(3) . . . yes
P1 Mn1 C2 123.5(3) . . . yes
P1 Mn1 C3 89.8(3) . . . yes
P1 Mn1 C4 87.7(3) . . . yes
P1 Mn1 C5 120.0(3) . . . yes
P2 Mn1 P4 102.63(10) . . . yes
P2 Mn1 C1 95.3(3) . . . yes
P2 Mn1 C2 79.2(3) . . . yes
P2 Mn1 C3 103.9(3) . . . yes
P2 Mn1 C4 140.7(3) . . . yes
P2 Mn1 C5 133.2(3) . . . yes
P4 Mn1 C1 95.3(3) . . . yes
P4 Mn1 C2 132.5(3) . . . yes
P4 Mn1 C3 147.2(3) . . . yes
P4 Mn1 C4 111.6(3) . . . yes
P4 Mn1 C5 85.1(3) . . . yes
C1 Mn1 C2 38.3(4) . . . yes
C1 Mn1 C3 63.3(4) . . . yes
C1 Mn1 C4 63.7(4) . . . yes
C1 Mn1 C5 38.0(4) . . . yes
C2 Mn1 C3 37.9(4) . . . yes
C2 Mn1 C4 63.8(4) . . . yes
C2 Mn1 C5 63.4(4) . . . yes
C3 Mn1 C4 37.8(4) . . . yes
C3 Mn1 C5 62.6(4) . . . yes
C4 Mn1 C5 37.6(4) . . . yes
P1 Mn2 P3 102.75(10) . . . yes
P1 Mn2 P4 102.44(10) . . . yes
P1 Mn2 C6 121.9(3) . . . yes
P1 Mn2 C7 150.3(3) . . . yes
P1 Mn2 C8 121.5(4) . . . yes
P1 Mn2 C9 88.7(3) . . . yes
P1 Mn2 C10 89.0(3) . . . yes
P3 Mn2 P4 102.78(10) . . . yes
P3 Mn2 C6 132.4(3) . . . yes
P3 Mn2 C7 95.5(3) . . . yes
P3 Mn2 C8 81.3(3) . . . yes
P3 Mn2 C9 106.3(3) . . . yes
P3 Mn2 C10 142.9(3) . . . yes
P4 Mn2 C6 84.0(3) . . . yes
P4 Mn2 C7 96.1(3) . . . yes
P4 Mn2 C8 134.1(4) . . . yes
P4 Mn2 C9 145.6(3) . . . yes
P4 Mn2 C10 108.8(3) . . . yes
C6 Mn2 C7 37.1(4) . . . yes
C6 Mn2 C8 62.7(4) . . . yes
C6 Mn2 C9 62.8(4) . . . yes
C6 Mn2 C10 37.3(4) . . . yes
C7 Mn2 C8 38.5(5) . . . yes
C7 Mn2 C9 63.5(4) . . . yes
C7 Mn2 C10 62.8(4) . . . yes
C8 Mn2 C9 37.4(4) . . . yes
C8 Mn2 C10 62.9(4) . . . yes
C9 Mn2 C10 38.1(4) . . . yes
P1 Mn3 P2 103.88(10) . . . yes
P1 Mn3 P3 102.95(10) . . . yes
P1 Mn3 C11 105.6(3) . . . yes
P1 Mn3 C12 143.3(3) . . . yes
P1 Mn3 C13 141.2(3) . . . yes
P1 Mn3 C14 103.2(3) . . . yes
P1 Mn3 C15 84.7(3) . . . yes
P2 Mn3 P3 103.78(10) . . . yes
P2 Mn3 C11 87.8(3) . . . yes
P2 Mn3 C12 81.9(3) . . . yes
P2 Mn3 C13 112.3(3) . . . yes
P2 Mn3 C14 144.8(3) . . . yes
P2 Mn3 C15 124.8(3) . . . yes
P3 Mn3 C11 145.5(3) . . . yes
P3 Mn3 C12 110.9(3) . . . yes
P3 Mn3 C13 82.3(3) . . . yes
P3 Mn3 C14 91.5(3) . . . yes
P3 Mn3 C15 127.7(3) . . . yes
C11 Mn3 C12 37.8(4) . . . yes
C11 Mn3 C13 63.3(4) . . . yes
C11 Mn3 C14 63.5(4) . . . yes
C11 Mn3 C15 38.7(4) . . . yes
C12 Mn3 C13 37.4(4) . . . yes
C12 Mn3 C14 63.0(4) . . . yes
C12 Mn3 C15 63.6(4) . . . yes
C13 Mn3 C14 37.9(4) . . . yes
C13 Mn3 C15 63.4(4) . . . yes
C14 Mn3 C15 37.5(4) . . . yes
P2 Mn4 P3 103.93(10) . . . yes
P2 Mn4 P4 103.31(10) . . . yes
P2 Mn4 C16 122.8(4) . . . yes
P2 Mn4 C17 87.2(3) . . . yes
P2 Mn4 C18 83.6(3) . . . yes
P2 Mn4 C19 114.8(3) . . . yes
P2 Mn4 C20 146.3(3) . . . yes
P3 Mn4 P4 103.33(10) . . . yes
P3 Mn4 C16 129.7(3) . . . yes
P3 Mn4 C17 145.0(3) . . . yes
P3 Mn4 C18 109.6(3) . . . yes
P3 Mn4 C19 82.1(3) . . . yes
P3 Mn4 C20 92.5(3) . . . yes
P4 Mn4 C16 84.4(3) . . . yes
P4 Mn4 C17 106.2(3) . . . yes
P4 Mn4 C18 143.6(3) . . . yes
P4 Mn4 C19 139.1(3) . . . yes
P4 Mn4 C20 101.2(3) . . . yes
C16 Mn4 C17 38.0(4) . . . yes
C16 Mn4 C18 62.9(4) . . . yes
C16 Mn4 C19 63.1(4) . . . yes
C16 Mn4 C20 37.9(4) . . . yes
C17 Mn4 C18 37.8(4) . . . yes
C17 Mn4 C19 63.3(4) . . . yes
C17 Mn4 C20 63.7(4) . . . yes
C18 Mn4 C19 37.3(4) . . . yes
C18 Mn4 C20 63.0(4) . . . yes
C19 Mn4 C20 37.9(4) . . . yes
Cu1 P1 Mn1 130.51(12) 2_555 . . yes
Cu1 P1 Mn2 133.41(12) 2_555 . . yes
Cu1 P1 Mn3 141.04(12) 2_555 . . yes
Mn1 P1 Mn2 75.81(9) . . . yes
Mn1 P1 Mn3 74.74(8) . . . yes
Mn2 P1 Mn3 75.42(9) . . . yes
Mn1 P2 Mn3 74.56(8) . . . yes
Mn1 P2 Mn4 74.97(9) . . . yes
Mn3 P2 Mn4 74.41(9) . . . yes
Mn2 P3 Mn3 75.10(8) . . . yes
Mn2 P3 Mn4 75.01(9) . . . yes
Mn3 P3 Mn4 74.10(9) . . . yes
Cu1 P4 Mn1 140.71(12) . . . yes
Cu1 P4 Mn2 126.31(12) . . . yes
Cu1 P4 Mn4 136.92(11) . . . yes
Mn1 P4 Mn2 75.84(8) . . . yes
Mn1 P4 Mn4 75.30(8) . . . yes
Mn2 P4 Mn4 75.41(8) . . . yes
Mn1 C1 C2 71.4(5) . . . yes
Mn1 C1 C5 71.6(5) . . . yes
Mn1 C1 H1 123.00 . . . no
C2 C1 C5 107.7(9) . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mn1 C2 C1 70.3(5) . . . yes
Mn1 C2 C3 70.6(5) . . . yes
Mn1 C2 H2 124.00 . . . no
C1 C2 C3 106.7(8) . . . no
C1 C2 H2 127.00 . . . no
C3 C2 H2 127.00 . . . no
Mn1 C3 C2 71.6(5) . . . yes
Mn1 C3 C4 71.7(5) . . . yes
Mn1 C3 H3 123.00 . . . no
C2 C3 C4 109.7(9) . . . no
C2 C3 H3 125.00 . . . no
C4 C3 H3 125.00 . . . no
Mn1 C4 C3 70.5(5) . . . yes
Mn1 C4 C5 71.1(5) . . . yes
Mn1 C4 H4 123.00 . . . no
C3 C4 C5 106.9(8) . . . no
C3 C4 H4 127.00 . . . no
C5 C4 H4 127.00 . . . no
Mn1 C5 C1 70.4(5) . . . yes
Mn1 C5 C4 71.3(6) . . . yes
Mn1 C5 H5 124.00 . . . no
C1 C5 C4 109.0(9) . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mn2 C6 C7 70.8(7) . . . yes
Mn2 C6 C10 71.3(6) . . . yes
Mn2 C6 H6 124.00 . . . no
C7 C6 C10 109.5(10) . . . no
C7 C6 H6 125.00 . . . no
C10 C6 H6 125.00 . . . no
Mn2 C7 C6 72.1(6) . . . yes
Mn2 C7 C8 71.1(7) . . . yes
Mn2 C7 H7 122.00 . . . no
C6 C7 C8 107.4(10) . . . no
C6 C7 H7 126.00 . . . no
C8 C7 H7 126.00 . . . no
Mn2 C8 C7 70.4(7) . . . yes
Mn2 C8 C9 70.5(6) . . . yes
Mn2 C8 H8 124.00 . . . no
C7 C8 C9 107.4(10) . . . no
C7 C8 H8 126.00 . . . no
C9 C8 H8 126.00 . . . no
Mn2 C9 C8 72.1(6) . . . yes
Mn2 C9 C10 72.0(6) . . . yes
Mn2 C9 H9 122.00 . . . no
C8 C9 C10 108.5(9) . . . no
C8 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
Mn2 C10 C6 71.4(6) . . . yes
Mn2 C10 C9 69.9(5) . . . yes
Mn2 C10 H10 124.00 . . . no
C6 C10 C9 107.2(9) . . . no
C6 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
Mn3 C11 C12 72.4(6) . . . yes
Mn3 C11 C15 71.5(6) . . . yes
Mn3 C11 H11 122.00 . . . no
C12 C11 C15 108.0(9) . . . no
C12 C11 H11 126.00 . . . no
C15 C11 H11 126.00 . . . no
Mn3 C12 C11 69.9(6) . . . yes
Mn3 C12 C13 71.1(6) . . . yes
Mn3 C12 H12 125.00 . . . no
C11 C12 C13 108.3(9) . . . no
C11 C12 H12 126.00 . . . no
C13 C12 H12 126.00 . . . no
Mn3 C13 C12 71.5(6) . . . yes
Mn3 C13 C14 70.4(6) . . . yes
Mn3 C13 H13 124.00 . . . no
C12 C13 C14 107.7(9) . . . no
C12 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
Mn3 C14 C13 71.6(6) . . . yes
Mn3 C14 C15 71.7(6) . . . yes
Mn3 C14 H14 123.00 . . . no
C13 C14 C15 109.2(9) . . . no
C13 C14 H14 125.00 . . . no
C15 C14 H14 125.00 . . . no
Mn3 C15 C11 69.8(6) . . . yes
Mn3 C15 C14 70.8(5) . . . yes
Mn3 C15 H15 124.00 . . . no
C11 C15 C14 106.8(9) . . . no
C11 C15 H15 127.00 . . . no
C14 C15 H15 127.00 . . . no
Mn4 C16 C17 70.8(6) . . . yes
Mn4 C16 C20 70.5(7) . . . yes
Mn4 C16 H16 124.00 . . . no
C17 C16 C20 108.2(10) . . . no
C17 C16 H16 126.00 . . . no
C20 C16 H16 126.00 . . . no
Mn4 C17 C16 71.2(6) . . . yes
Mn4 C17 C18 71.6(6) . . . yes
Mn4 C17 H17 122.00 . . . no
C16 C17 C18 107.2(10) . . . no
C16 C17 H17 126.00 . . . no
C18 C17 H17 126.00 . . . no
Mn4 C18 C17 70.6(5) . . . yes
Mn4 C18 C19 71.2(5) . . . yes
Mn4 C18 H18 124.00 . . . no
C17 C18 C19 108.9(9) . . . no
C17 C18 H18 126.00 . . . no
C19 C18 H18 125.00 . . . no
Mn4 C19 C18 71.5(5) . . . yes
Mn4 C19 C20 70.3(6) . . . yes
Mn4 C19 H19 124.00 . . . no
C18 C19 C20 107.9(9) . . . no
C18 C19 H19 126.00 . . . no
C20 C19 H19 126.00 . . . no
Mn4 C20 C16 71.6(6) . . . yes
Mn4 C20 C19 71.8(6) . . . yes
Mn4 C20 H20 122.00 . . . no
C16 C20 C19 107.9(10) . . . no
C16 C20 H20 126.00 . . . no
C19 C20 H20 126.00 . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 Br2 0.9300 2.8400 3.702(11) 155.00 2_555 yes
C16 H16 Br2 0.9300 2.6700 3.491(12) 148.00 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 Cu1 P1 Mn1 67.3(2) 2_555 2_555 . . no
Br2 Cu1 P1 Mn2 -44.1(3) 2_555 2_555 . . no
Br2 Cu1 P1 Mn3 -172.3(2) 2_555 2_555 . . no
Br2 Cu1 P4 Mn1 140.9(2) . . . . no
Br2 Cu1 P4 Mn2 -104.3(2) . . . . no
Br2 Cu1 P4 Mn4 4.9(3) . . . . no
Mn1 C1 C2 C3 -61.5(7) . . . . no
Mn1 C1 C5 C4 61.2(7) . . . . no
Mn1 C2 C3 C4 -61.9(7) . . . . no
Mn1 C3 C4 C5 -62.2(7) . . . . no
Mn1 C4 C5 C1 -60.6(7) . . . . no
Mn2 C6 C7 C8 62.8(8) . . . . no
Mn2 C6 C10 C9 -61.1(7) . . . . no
Mn2 C7 C8 C9 61.1(8) . . . . no
Mn2 C8 C9 C10 63.2(7) . . . . no
Mn2 C9 C10 C6 62.1(7) . . . . no
Mn3 C11 C12 C13 -61.0(8) . . . . no
Mn3 C11 C15 C14 61.5(7) . . . . no
Mn3 C12 C13 C14 -61.5(7) . . . . no
Mn3 C13 C14 C15 -62.2(7) . . . . no
Mn3 C14 C15 C11 -60.9(7) . . . . no
Mn4 C16 C17 C18 63.0(7) . . . . no
Mn4 C16 C20 C19 -63.0(7) . . . . no
Mn4 C17 C18 C19 61.2(7) . . . . no
Mn4 C18 C19 C20 61.2(7) . . . . no
Mn4 C19 C20 C16 62.9(7) . . . . no
P1 Cu1 P4 Mn1 -37.5(2) 2_554 . . . no
P1 Cu1 P4 Mn2 77.26(18) 2_554 . . . no
P1 Cu1 P4 Mn4 -173.59(14) 2_554 . . . no
P1 Mn1 P2 Mn3 14.05(10) . . . . no
P1 Mn1 P2 Mn4 91.65(10) . . . . no
P1 Mn1 P4 Cu1 117.03(18) . . . . no
P1 Mn1 P4 Mn2 -13.96(9) . . . . no
P1 Mn1 P4 Mn4 -92.28(9) . . . . no
P1 Mn1 C1 C2 64.4(8) . . . . no
P1 Mn1 C1 C5 -52.3(8) . . . . no
P1 Mn1 C2 C1 -147.8(5) . . . . no
P1 Mn1 C2 C3 -31.0(7) . . . . no
P1 Mn1 C3 C2 154.5(6) . . . . no
P1 Mn1 C3 C4 -86.5(5) . . . . no
P1 Mn1 C4 C3 92.7(5) . . . . no
P1 Mn1 C4 C5 -150.8(6) . . . . no
P1 Mn1 C5 C1 153.2(5) . . . . no
P1 Mn1 C5 C4 34.3(6) . . . . no
P1 Mn2 P3 Mn3 -14.81(10) . . . . no
P1 Mn2 P3 Mn4 -91.97(10) . . . . no
P1 Mn2 P4 Cu1 -129.67(13) . . . . no
P1 Mn2 P4 Mn1 13.95(9) . . . . no
P1 Mn2 P4 Mn4 92.14(9) . . . . no
P1 Mn2 C6 C7 -150.7(6) . . . . no
P1 Mn2 C6 C10 -31.4(7) . . . . no
P1 Mn2 C7 C6 56.8(10) . . . . no
P1 Mn2 C7 C8 -59.5(10) . . . . no
P1 Mn2 C8 C7 149.9(5) . . . . no
P1 Mn2 C8 C9 32.3(8) . . . . no
P1 Mn2 C9 C8 -152.9(7) . . . . no
P1 Mn2 C9 C10 90.0(5) . . . . no
P1 Mn2 C10 C6 153.8(6) . . . . no
P1 Mn2 C10 C9 -89.2(5) . . . . no
P1 Mn3 P2 Mn1 -14.11(10) . . . . no
P1 Mn3 P2 Mn4 -92.44(9) . . . . no
P1 Mn3 P3 Mn2 14.86(10) . . . . no
P1 Mn3 P3 Mn4 93.17(9) . . . . no
P1 Mn3 C11 C12 176.6(5) . . . . no
P1 Mn3 C11 C15 59.9(6) . . . . no
P1 Mn3 C12 C11 -5.6(9) . . . . no
P1 Mn3 C12 C13 113.1(6) . . . . no
P1 Mn3 C13 C12 -118.7(6) . . . . no
P1 Mn3 C13 C14 -1.4(9) . . . . no
P1 Mn3 C14 C13 179.1(6) . . . . no
P1 Mn3 C14 C15 -62.6(6) . . . . no
P1 Mn3 C15 C11 -123.2(6) . . . . no
P1 Mn3 C15 C14 119.8(6) . . . . no
P2 Mn1 P1 Cu1 131.74(14) . . . 2_555 no
P2 Mn1 P1 Mn2 -92.51(10) . . . . no
P2 Mn1 P1 Mn3 -14.05(10) . . . . no
P2 Mn1 P4 Cu1 -135.88(17) . . . . no
P2 Mn1 P4 Mn2 93.13(10) . . . . no
P2 Mn1 P4 Mn4 14.80(10) . . . . no
P2 Mn1 C1 C2 -65.1(6) . . . . no
P2 Mn1 C1 C5 178.3(5) . . . . no
P2 Mn1 C2 C1 113.2(6) . . . . no
P2 Mn1 C2 C3 -130.1(6) . . . . no
P2 Mn1 C3 C2 50.7(6) . . . . no
P2 Mn1 C3 C4 169.7(5) . . . . no
P2 Mn1 C4 C3 -15.9(8) . . . . no
P2 Mn1 C4 C5 100.7(6) . . . . no
P2 Mn1 C5 C1 -2.4(7) . . . . no
P2 Mn1 C5 C4 -121.4(5) . . . . no
P2 Mn3 P1 Cu1 -123.04(19) . . . 2_555 no
P2 Mn3 P1 Mn1 14.14(10) . . . . no
P2 Mn3 P1 Mn2 93.09(10) . . . . no
P2 Mn3 P3 Mn2 -93.19(9) . . . . no
P2 Mn3 P3 Mn4 -14.87(9) . . . . no
P2 Mn3 C11 C12 -79.7(6) . . . . no
P2 Mn3 C11 C15 163.7(6) . . . . no
P2 Mn3 C12 C11 96.9(6) . . . . no
P2 Mn3 C12 C13 -144.5(6) . . . . no
P2 Mn3 C13 C12 38.4(6) . . . . no
P2 Mn3 C13 C14 155.8(5) . . . . no
P2 Mn3 C14 C13 -41.3(8) . . . . no
P2 Mn3 C14 C15 77.0(7) . . . . no
P2 Mn3 C15 C11 -19.9(7) . . . . no
P2 Mn3 C15 C14 -136.9(5) . . . . no
P2 Mn4 P3 Mn2 93.33(9) . . . . no
P2 Mn4 P3 Mn3 14.90(9) . . . . no
P2 Mn4 P4 Cu1 138.08(16) . . . . no
P2 Mn4 P4 Mn1 -14.92(10) . . . . no
P2 Mn4 P4 Mn2 -93.79(10) . . . . no
P2 Mn4 C16 C17 23.2(7) . . . . no
P2 Mn4 C16 C20 141.4(6) . . . . no
P2 Mn4 C17 C16 -160.7(6) . . . . no
P2 Mn4 C17 C18 83.2(6) . . . . no
P2 Mn4 C18 C17 -93.7(6) . . . . no
P2 Mn4 C18 C19 147.4(6) . . . . no
P2 Mn4 C19 C18 -36.1(6) . . . . no
P2 Mn4 C19 C20 -153.8(6) . . . . no
P2 Mn4 C20 C16 -70.5(8) . . . . no
P2 Mn4 C20 C19 46.2(10) . . . . no
P3 Mn2 P1 Cu1 -134.45(15) . . . 2_555 no
P3 Mn2 P1 Mn1 92.46(10) . . . . no
P3 Mn2 P1 Mn3 14.86(10) . . . . no
P3 Mn2 P4 Cu1 123.96(13) . . . . no
P3 Mn2 P4 Mn1 -92.42(9) . . . . no
P3 Mn2 P4 Mn4 -14.23(10) . . . . no
P3 Mn2 C6 C7 6.5(8) . . . . no
P3 Mn2 C6 C10 125.8(5) . . . . no
P3 Mn2 C7 C6 -175.2(6) . . . . no
P3 Mn2 C7 C8 68.6(6) . . . . no
P3 Mn2 C8 C7 -110.4(6) . . . . no
P3 Mn2 C8 C9 132.0(7) . . . . no
P3 Mn2 C9 C8 -50.0(7) . . . . no
P3 Mn2 C9 C10 -167.1(5) . . . . no
P3 Mn2 C10 C6 -96.2(7) . . . . no
P3 Mn2 C10 C9 20.9(8) . . . . no
P3 Mn3 P1 Cu1 128.99(19) . . . 2_555 no
P3 Mn3 P1 Mn1 -93.83(10) . . . . no
P3 Mn3 P1 Mn2 -14.87(10) . . . . no
P3 Mn3 P2 Mn1 93.24(9) . . . . no
P3 Mn3 P2 Mn4 14.91(9) . . . . no
P3 Mn3 C11 C12 31.8(9) . . . . no
P3 Mn3 C11 C15 -84.9(7) . . . . no
P3 Mn3 C12 C11 -161.4(5) . . . . no
P3 Mn3 C12 C13 -42.8(6) . . . . no
P3 Mn3 C13 C12 140.2(6) . . . . no
P3 Mn3 C13 C14 -102.5(6) . . . . no
P3 Mn3 C14 C13 75.5(6) . . . . no
P3 Mn3 C14 C15 -166.2(6) . . . . no
P3 Mn3 C15 C11 134.5(5) . . . . no
P3 Mn3 C15 C14 17.5(7) . . . . no
P3 Mn4 P2 Mn1 -92.74(9) . . . . no
P3 Mn4 P2 Mn3 -14.93(9) . . . . no
P3 Mn4 P4 Cu1 -113.85(17) . . . . no
P3 Mn4 P4 Mn1 93.15(10) . . . . no
P3 Mn4 P4 Mn2 14.28(10) . . . . no
P3 Mn4 C16 C17 -131.9(5) . . . . no
P3 Mn4 C16 C20 -13.6(7) . . . . no
P3 Mn4 C17 C16 88.8(7) . . . . no
P3 Mn4 C17 C18 -27.4(9) . . . . no
P3 Mn4 C18 C17 163.7(6) . . . . no
P3 Mn4 C18 C19 44.9(6) . . . . no
P3 Mn4 C19 C18 -137.8(6) . . . . no
P3 Mn4 C19 C20 104.5(6) . . . . no
P3 Mn4 C20 C16 169.5(6) . . . . no
P3 Mn4 C20 C19 -73.7(6) . . . . no
P4 Cu1 P1 Mn1 -111.12(16) 2_555 2_555 . . no
P4 Cu1 P1 Mn2 137.50(15) 2_555 2_555 . . no
P4 Cu1 P1 Mn3 9.3(3) 2_555 2_555 . . no
P4 Mn1 P1 Cu1 -121.79(15) . . . 2_555 no
P4 Mn1 P1 Mn2 13.97(9) . . . . no
P4 Mn1 P1 Mn3 92.42(9) . . . . no
P4 Mn1 P2 Mn3 -92.38(10) . . . . no
P4 Mn1 P2 Mn4 -14.77(10) . . . . no
P4 Mn1 C1 C2 -168.3(5) . . . . no
P4 Mn1 C1 C5 75.0(5) . . . . no
P4 Mn1 C2 C1 15.9(7) . . . . no
P4 Mn1 C2 C3 132.7(5) . . . . no
P4 Mn1 C3 C2 -92.1(7) . . . . no
P4 Mn1 C3 C4 26.9(8) . . . . no
P4 Mn1 C4 C3 -164.7(5) . . . . no
P4 Mn1 C4 C5 -48.2(6) . . . . no
P4 Mn1 C5 C1 -105.1(5) . . . . no
P4 Mn1 C5 C4 135.9(6) . . . . no
P4 Mn2 P1 Cu1 119.16(15) . . . 2_555 no
P4 Mn2 P1 Mn1 -13.94(9) . . . . no
P4 Mn2 P1 Mn3 -91.54(9) . . . . no
P4 Mn2 P3 Mn3 91.32(10) . . . . no
P4 Mn2 P3 Mn4 14.16(10) . . . . no
P4 Mn2 C6 C7 108.3(7) . . . . no
P4 Mn2 C6 C10 -132.4(6) . . . . no
P4 Mn2 C7 C6 -71.7(7) . . . . no
P4 Mn2 C7 C8 172.1(6) . . . . no
P4 Mn2 C8 C7 -11.0(8) . . . . no
P4 Mn2 C8 C9 -128.7(6) . . . . no
P4 Mn2 C9 C8 96.7(8) . . . . no
P4 Mn2 C9 C10 -20.4(8) . . . . no
P4 Mn2 C10 C6 51.0(6) . . . . no
P4 Mn2 C10 C9 168.0(5) . . . . no
P4 Mn4 P2 Mn1 14.88(10) . . . . no
P4 Mn4 P2 Mn3 92.69(9) . . . . no
P4 Mn4 P3 Mn2 -14.28(10) . . . . no
P4 Mn4 P3 Mn3 -92.71(9) . . . . no
P4 Mn4 C16 C17 125.4(6) . . . . no
P4 Mn4 C16 C20 -116.3(6) . . . . no
P4 Mn4 C17 C16 -57.6(6) . . . . no
P4 Mn4 C17 C18 -173.8(6) . . . . no
P4 Mn4 C18 C17 10.1(9) . . . . no
P4 Mn4 C18 C19 -108.7(6) . . . . no
P4 Mn4 C19 C18 121.0(6) . . . . no
P4 Mn4 C19 C20 3.3(9) . . . . no
P4 Mn4 C20 C16 65.4(6) . . . . no
P4 Mn4 C20 C19 -177.8(6) . . . . no
C1 Mn1 P1 Cu1 4.0(6) . . . 2_555 no
C1 Mn1 P1 Mn2 139.7(5) . . . . no
C1 Mn1 P1 Mn3 -141.8(5) . . . . no
C1 Mn1 P2 Mn3 171.0(3) . . . . no
C1 Mn1 P2 Mn4 -111.4(3) . . . . no
C1 Mn1 P4 Cu1 -39.3(3) . . . . no
C1 Mn1 P4 Mn2 -170.3(3) . . . . no
C1 Mn1 P4 Mn4 111.4(3) . . . . no
C1 Mn1 C2 C3 116.8(9) . . . . no
C1 Mn1 C3 C2 -38.2(6) . . . . no
C1 Mn1 C3 C4 80.8(6) . . . . no
C1 Mn1 C4 C3 -79.6(6) . . . . no
C1 Mn1 C4 C5 36.9(6) . . . . no
C1 Mn1 C5 C4 -119.0(8) . . . . no
C1 C2 C3 Mn1 61.4(6) . . . . no
C1 C2 C3 C4 -0.6(11) . . . . no
C2 Mn1 P1 Cu1 46.0(4) . . . 2_555 no
C2 Mn1 P1 Mn2 -178.3(3) . . . . no
C2 Mn1 P1 Mn3 -99.8(3) . . . . no
C2 Mn1 P2 Mn3 136.2(3) . . . . no
C2 Mn1 P2 Mn4 -146.3(3) . . . . no
C2 Mn1 P4 Cu1 -49.1(4) . . . . no
C2 Mn1 P4 Mn2 179.9(4) . . . . no
C2 Mn1 P4 Mn4 101.6(4) . . . . no
C2 Mn1 C1 C5 -116.7(8) . . . . no
C2 Mn1 C3 C4 119.0(9) . . . . no
C2 Mn1 C4 C3 -36.8(6) . . . . no
C2 Mn1 C4 C5 79.8(6) . . . . no
C2 Mn1 C5 C1 38.2(6) . . . . no
C2 Mn1 C5 C4 -80.8(6) . . . . no
C2 C1 C5 Mn1 -62.7(7) . . . . no
C2 C1 C5 C4 -1.5(11) . . . . no
C2 C3 C4 Mn1 61.9(7) . . . . no
C2 C3 C4 C5 -0.4(11) . . . . no
C3 Mn1 P1 Cu1 27.5(3) . . . 2_555 no
C3 Mn1 P1 Mn2 163.3(3) . . . . no
C3 Mn1 P1 Mn3 -118.3(3) . . . . no
C3 Mn1 P2 Mn3 107.2(3) . . . . no
C3 Mn1 P2 Mn4 -175.2(3) . . . . no
C3 Mn1 P4 Cu1 7.2(6) . . . . no
C3 Mn1 P4 Mn2 -123.8(5) . . . . no
C3 Mn1 P4 Mn4 157.9(5) . . . . no
C3 Mn1 C1 C2 37.8(6) . . . . no
C3 Mn1 C1 C5 -78.9(6) . . . . no
C3 Mn1 C2 C1 -116.8(9) . . . . no
C3 Mn1 C4 C5 116.5(8) . . . . no
C3 Mn1 C5 C1 80.9(6) . . . . no
C3 Mn1 C5 C4 -38.1(6) . . . . no
C3 C4 C5 Mn1 61.8(7) . . . . no
C3 C4 C5 C1 1.2(11) . . . . no
C4 Mn1 P1 Cu1 -10.2(3) . . . 2_555 no
C4 Mn1 P1 Mn2 125.6(3) . . . . no
C4 Mn1 P1 Mn3 -156.0(3) . . . . no
C4 Mn1 P2 Mn3 117.2(4) . . . . no
C4 Mn1 P2 Mn4 -165.2(4) . . . . no
C4 Mn1 P4 Cu1 24.5(3) . . . . no
C4 Mn1 P4 Mn2 -106.5(3) . . . . no
C4 Mn1 P4 Mn4 175.2(3) . . . . no
C4 Mn1 C1 C2 80.2(6) . . . . no
C4 Mn1 C1 C5 -36.5(6) . . . . no
C4 Mn1 C2 C1 -80.1(6) . . . . no
C4 Mn1 C2 C3 36.7(6) . . . . no
C4 Mn1 C3 C2 -119.0(9) . . . . no
C4 Mn1 C5 C1 119.0(8) . . . . no
C5 Mn1 P1 Cu1 -30.3(4) . . . 2_555 no
C5 Mn1 P1 Mn2 105.5(3) . . . . no
C5 Mn1 P1 Mn3 -176.1(3) . . . . no
C5 Mn1 P2 Mn3 172.5(4) . . . . no
C5 Mn1 P2 Mn4 -109.9(4) . . . . no
C5 Mn1 P4 Cu1 -2.6(3) . . . . no
C5 Mn1 P4 Mn2 -133.6(3) . . . . no
C5 Mn1 P4 Mn4 148.1(3) . . . . no
C5 Mn1 C1 C2 116.7(8) . . . . no
C5 Mn1 C2 C1 -38.0(6) . . . . no
C5 Mn1 C2 C3 78.8(6) . . . . no
C5 Mn1 C3 C2 -81.1(6) . . . . no
C5 Mn1 C3 C4 37.9(6) . . . . no
C5 Mn1 C4 C3 -116.5(8) . . . . no
C5 C1 C2 Mn1 62.8(7) . . . . no
C5 C1 C2 C3 1.3(11) . . . . no
C6 Mn2 P1 Cu1 28.5(4) . . . 2_555 no
C6 Mn2 P1 Mn1 -104.6(3) . . . . no
C6 Mn2 P1 Mn3 177.8(3) . . . . no
C6 Mn2 P3 Mn3 -175.1(4) . . . . no
C6 Mn2 P3 Mn4 107.8(4) . . . . no
C6 Mn2 P4 Cu1 -8.2(3) . . . . no
C6 Mn2 P4 Mn1 135.4(3) . . . . no
C6 Mn2 P4 Mn4 -146.4(3) . . . . no
C6 Mn2 C7 C8 -116.2(10) . . . . no
C6 Mn2 C8 C7 37.5(6) . . . . no
C6 Mn2 C8 C9 -80.2(7) . . . . no
C6 Mn2 C9 C8 79.8(7) . . . . no
C6 Mn2 C9 C10 -37.3(6) . . . . no
C6 Mn2 C10 C9 117.0(8) . . . . no
C6 C7 C8 Mn2 -63.4(8) . . . . no
C6 C7 C8 C9 -2.4(13) . . . . no
C7 Mn2 P1 Cu1 -8.0(7) . . . 2_555 no
C7 Mn2 P1 Mn1 -141.1(7) . . . . no
C7 Mn2 P1 Mn3 141.3(7) . . . . no
C7 Mn2 P3 Mn3 -171.2(3) . . . . no
C7 Mn2 P3 Mn4 111.7(3) . . . . no
C7 Mn2 P4 Cu1 26.9(3) . . . . no
C7 Mn2 P4 Mn1 170.5(3) . . . . no
C7 Mn2 P4 Mn4 -111.3(3) . . . . no
C7 Mn2 C6 C10 119.3(9) . . . . no
C7 Mn2 C8 C9 -117.6(10) . . . . no
C7 Mn2 C9 C8 38.1(7) . . . . no
C7 Mn2 C9 C10 -79.0(6) . . . . no
C7 Mn2 C10 C6 -36.2(6) . . . . no
C7 Mn2 C10 C9 80.9(7) . . . . no
C7 C6 C10 Mn2 60.9(8) . . . . no
C7 C6 C10 C9 -0.3(12) . . . . no
C7 C8 C9 Mn2 -61.0(8) . . . . no
C7 C8 C9 C10 2.2(12) . . . . no
C8 Mn2 P1 Cu1 -46.9(4) . . . 2_555 no
C8 Mn2 P1 Mn1 180.0(4) . . . . no
C8 Mn2 P1 Mn3 102.4(4) . . . . no
C8 Mn2 P3 Mn3 -135.3(4) . . . . no
C8 Mn2 P3 Mn4 147.5(4) . . . . no
C8 Mn2 P4 Cu1 33.8(5) . . . . no
C8 Mn2 P4 Mn1 177.4(4) . . . . no
C8 Mn2 P4 Mn4 -104.4(4) . . . . no
C8 Mn2 C6 C7 -38.9(7) . . . . no
C8 Mn2 C6 C10 80.4(7) . . . . no
C8 Mn2 C7 C6 116.2(10) . . . . no
C8 Mn2 C9 C10 -117.1(9) . . . . no
C8 Mn2 C10 C6 -79.7(7) . . . . no
C8 Mn2 C10 C9 37.4(6) . . . . no
C8 C9 C10 Mn2 -63.3(8) . . . . no
C8 C9 C10 C6 -1.3(12) . . . . no
C9 Mn2 P1 Cu1 -28.0(3) . . . 2_555 no
C9 Mn2 P1 Mn1 -161.1(3) . . . . no
C9 Mn2 P1 Mn3 121.3(3) . . . . no
C9 Mn2 P3 Mn3 -107.2(3) . . . . no
C9 Mn2 P3 Mn4 175.6(3) . . . . no
C9 Mn2 P4 Cu1 -23.3(5) . . . . no
C9 Mn2 P4 Mn1 120.3(5) . . . . no
C9 Mn2 P4 Mn4 -161.5(5) . . . . no
C9 Mn2 C6 C7 -81.2(7) . . . . no
C9 Mn2 C6 C10 38.1(6) . . . . no
C9 Mn2 C7 C6 79.3(7) . . . . no
C9 Mn2 C7 C8 -37.0(6) . . . . no
C9 Mn2 C8 C7 117.6(10) . . . . no
C9 Mn2 C10 C6 -117.0(8) . . . . no
C10 Mn2 P1 Cu1 10.1(3) . . . 2_555 no
C10 Mn2 P1 Mn1 -123.0(3) . . . . no
C10 Mn2 P1 Mn3 159.4(3) . . . . no
C10 Mn2 P3 Mn3 -120.5(4) . . . . no
C10 Mn2 P3 Mn4 162.4(4) . . . . no
C10 Mn2 P4 Cu1 -36.4(3) . . . . no
C10 Mn2 P4 Mn1 107.2(3) . . . . no
C10 Mn2 P4 Mn4 -174.6(3) . . . . no
C10 Mn2 C6 C7 -119.3(9) . . . . no
C10 Mn2 C7 C6 36.4(6) . . . . no
C10 Mn2 C7 C8 -79.8(7) . . . . no
C10 Mn2 C8 C7 79.6(7) . . . . no
C10 Mn2 C8 C9 -38.1(6) . . . . no
C10 Mn2 C9 C8 117.1(9) . . . . no
C10 C6 C7 Mn2 -61.2(8) . . . . no
C10 C6 C7 C8 1.6(13) . . . . no
C11 Mn3 P1 Cu1 -31.4(3) . . . 2_555 no
C11 Mn3 P1 Mn1 105.8(3) . . . . no
C11 Mn3 P1 Mn2 -175.3(3) . . . . no
C11 Mn3 P2 Mn1 -119.7(3) . . . . no
C11 Mn3 P2 Mn4 162.0(3) . . . . no
C11 Mn3 P3 Mn2 160.1(5) . . . . no
C11 Mn3 P3 Mn4 -121.6(5) . . . . no
C11 Mn3 C12 C13 118.6(9) . . . . no
C11 Mn3 C13 C12 -37.0(6) . . . . no
C11 Mn3 C13 C14 80.4(6) . . . . no
C11 Mn3 C14 C13 -79.8(7) . . . . no
C11 Mn3 C14 C15 38.5(6) . . . . no
C11 Mn3 C15 C14 -117.0(8) . . . . no
C11 C12 C13 Mn3 60.2(7) . . . . no
C11 C12 C13 C14 -1.2(12) . . . . no
C12 Mn3 P1 Cu1 -27.9(6) . . . 2_555 no
C12 Mn3 P1 Mn1 109.3(5) . . . . no
C12 Mn3 P1 Mn2 -171.8(5) . . . . no
C12 Mn3 P2 Mn1 -157.1(3) . . . . no
C12 Mn3 P2 Mn4 124.5(3) . . . . no
C12 Mn3 P3 Mn2 -179.7(3) . . . . no
C12 Mn3 P3 Mn4 -101.4(3) . . . . no
C12 Mn3 C11 C15 -116.6(9) . . . . no
C12 Mn3 C13 C14 117.4(9) . . . . no
C12 Mn3 C14 C13 -37.3(6) . . . . no
C12 Mn3 C14 C15 81.0(6) . . . . no
C12 Mn3 C15 C11 37.7(6) . . . . no
C12 Mn3 C15 C14 -79.3(6) . . . . no
C12 C11 C15 Mn3 -63.6(7) . . . . no
C12 C11 C15 C14 -2.1(11) . . . . no
C12 C13 C14 Mn3 62.2(7) . . . . no
C12 C13 C14 C15 -0.1(12) . . . . no
C13 Mn3 P1 Cu1 35.2(6) . . . 2_555 no
C13 Mn3 P1 Mn1 172.4(5) . . . . no
C13 Mn3 P1 Mn2 -108.7(5) . . . . no
C13 Mn3 P2 Mn1 -179.6(3) . . . . no
C13 Mn3 P2 Mn4 102.1(3) . . . . no
C13 Mn3 P3 Mn2 155.7(3) . . . . no
C13 Mn3 P3 Mn4 -126.0(3) . . . . no
C13 Mn3 C11 C12 36.7(6) . . . . no
C13 Mn3 C11 C15 -80.0(6) . . . . no
C13 Mn3 C12 C11 -118.6(9) . . . . no
C13 Mn3 C14 C15 118.3(9) . . . . no
C13 Mn3 C15 C11 79.7(6) . . . . no
C13 Mn3 C15 C14 -37.3(6) . . . . no
C13 C14 C15 Mn3 62.2(7) . . . . no
C13 C14 C15 C11 1.3(11) . . . . no
C14 Mn3 P1 Cu1 34.3(3) . . . 2_555 no
C14 Mn3 P1 Mn1 171.5(3) . . . . no
C14 Mn3 P1 Mn2 -109.5(3) . . . . no
C14 Mn3 P2 Mn1 -153.6(5) . . . . no
C14 Mn3 P2 Mn4 128.1(5) . . . . no
C14 Mn3 P3 Mn2 118.8(3) . . . . no
C14 Mn3 P3 Mn4 -162.9(3) . . . . no
C14 Mn3 C11 C12 79.3(6) . . . . no
C14 Mn3 C11 C15 -37.3(6) . . . . no
C14 Mn3 C12 C11 -80.8(6) . . . . no
C14 Mn3 C12 C13 37.8(6) . . . . no
C14 Mn3 C13 C12 -117.4(9) . . . . no
C14 Mn3 C15 C11 117.0(8) . . . . no
C15 Mn3 P1 Cu1 1.5(3) . . . 2_555 no
C15 Mn3 P1 Mn1 138.7(3) . . . . no
C15 Mn3 P1 Mn2 -142.4(3) . . . . no
C15 Mn3 P2 Mn1 -107.3(3) . . . . no
C15 Mn3 P2 Mn4 174.3(3) . . . . no
C15 Mn3 P3 Mn2 108.2(3) . . . . no
C15 Mn3 P3 Mn4 -173.5(3) . . . . no
C15 Mn3 C11 C12 116.6(9) . . . . no
C15 Mn3 C12 C11 -38.6(6) . . . . no
C15 Mn3 C12 C13 80.0(6) . . . . no
C15 Mn3 C13 C12 -80.5(6) . . . . no
C15 Mn3 C13 C14 36.8(6) . . . . no
C15 Mn3 C14 C13 -118.3(9) . . . . no
C15 C11 C12 Mn3 63.0(7) . . . . no
C15 C11 C12 C13 2.0(12) . . . . no
C16 Mn4 P2 Mn1 106.8(3) . . . . no
C16 Mn4 P2 Mn3 -175.4(3) . . . . no
C16 Mn4 P3 Mn2 -108.1(4) . . . . no
C16 Mn4 P3 Mn3 173.5(3) . . . . no
C16 Mn4 P4 Cu1 15.6(4) . . . . no
C16 Mn4 P4 Mn1 -137.4(3) . . . . no
C16 Mn4 P4 Mn2 143.8(3) . . . . no
C16 Mn4 C17 C18 -116.2(9) . . . . no
C16 Mn4 C18 C17 38.4(7) . . . . no
C16 Mn4 C18 C19 -80.5(7) . . . . no
C16 Mn4 C19 C18 79.7(7) . . . . no
C16 Mn4 C19 C20 -38.0(7) . . . . no
C16 Mn4 C20 C19 116.8(9) . . . . no
C16 C17 C18 Mn4 -62.8(7) . . . . no
C16 C17 C18 C19 -1.6(11) . . . . no
C17 Mn4 P2 Mn1 120.8(3) . . . . no
C17 Mn4 P2 Mn3 -161.4(3) . . . . no
C17 Mn4 P3 Mn2 -161.2(5) . . . . no
C17 Mn4 P3 Mn3 120.4(5) . . . . no
C17 Mn4 P4 Cu1 47.1(4) . . . . no
C17 Mn4 P4 Mn1 -105.9(3) . . . . no
C17 Mn4 P4 Mn2 175.3(3) . . . . no
C17 Mn4 C16 C20 118.3(8) . . . . no
C17 Mn4 C18 C19 -118.9(9) . . . . no
C17 Mn4 C19 C18 36.9(6) . . . . no
C17 Mn4 C19 C20 -80.7(7) . . . . no
C17 Mn4 C20 C16 -37.2(6) . . . . no
C17 Mn4 C20 C19 79.6(7) . . . . no
C17 C16 C20 Mn4 61.1(7) . . . . no
C17 C16 C20 C19 -1.9(11) . . . . no
C17 C18 C19 Mn4 -60.8(7) . . . . no
C17 C18 C19 C20 0.4(11) . . . . no
C18 Mn4 P2 Mn1 158.6(3) . . . . no
C18 Mn4 P2 Mn3 -123.6(3) . . . . no
C18 Mn4 P3 Mn2 -178.6(3) . . . . no
C18 Mn4 P3 Mn3 103.0(3) . . . . no
C18 Mn4 P4 Cu1 40.7(6) . . . . no
C18 Mn4 P4 Mn1 -112.3(5) . . . . no
C18 Mn4 P4 Mn2 168.8(5) . . . . no
C18 Mn4 C16 C17 -38.2(6) . . . . no
C18 Mn4 C16 C20 80.1(7) . . . . no
C18 Mn4 C17 C16 116.2(9) . . . . no
C18 Mn4 C19 C20 -117.7(9) . . . . no
C18 Mn4 C20 C16 -79.7(7) . . . . no
C18 Mn4 C20 C19 37.1(6) . . . . no
C18 C19 C20 Mn4 -61.9(7) . . . . no
C18 C19 C20 C16 0.9(11) . . . . no
C19 Mn4 P2 Mn1 179.7(3) . . . . no
C19 Mn4 P2 Mn3 -102.5(3) . . . . no
C19 Mn4 P3 Mn2 -153.0(3) . . . . no
C19 Mn4 P3 Mn3 128.6(3) . . . . no
C19 Mn4 P4 Cu1 -20.6(5) . . . . no
C19 Mn4 P4 Mn1 -173.6(4) . . . . no
C19 Mn4 P4 Mn2 107.5(5) . . . . no
C19 Mn4 C16 C17 -80.3(6) . . . . no
C19 Mn4 C16 C20 38.0(6) . . . . no
C19 Mn4 C17 C16 79.7(6) . . . . no
C19 Mn4 C17 C18 -36.5(6) . . . . no
C19 Mn4 C18 C17 118.9(9) . . . . no
C19 Mn4 C20 C16 -116.8(9) . . . . no
C20 Mn4 P2 Mn1 150.4(6) . . . . no
C20 Mn4 P2 Mn3 -131.8(6) . . . . no
C20 Mn4 P3 Mn2 -116.4(3) . . . . no
C20 Mn4 P3 Mn3 165.2(3) . . . . no
C20 Mn4 P4 Cu1 -18.5(4) . . . . no
C20 Mn4 P4 Mn1 -171.5(3) . . . . no
C20 Mn4 P4 Mn2 109.6(3) . . . . no
C20 Mn4 C16 C17 -118.3(8) . . . . no
C20 Mn4 C17 C16 37.1(6) . . . . no
C20 Mn4 C17 C18 -79.1(7) . . . . no
C20 Mn4 C18 C17 81.2(7) . . . . no
C20 Mn4 C18 C19 -37.7(6) . . . . no
C20 Mn4 C19 C18 117.7(9) . . . . no
C20 C16 C17 Mn4 -60.9(7) . . . . no
C20 C16 C17 C18 2.1(11) . . . . no

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 -7 -1 0.0301 5.0000 -7.0000 -1.0000 0.5242 -0.4673 -0.7324
-5 7 1 0.0101 -5.0000 7.0000 1.0000 -0.5242 0.4673 0.7324
7 5 1 0.0079 7.0001 5.0000 1.0000 0.5918 -0.3056 0.7692
-7 -5 -1 0.0209 -7.0001 -5.0000 -1.0000 -0.5918 0.3056 -0.7692
-4 0 8 0.0355 -4.0000 0.0000 8.0000 -0.7485 -0.6311 0.2135
4 3 -7 0.0219 4.0001 3.0000 -7.0000 0.6955 0.6465 0.1697

_olex2_submission_special_instructions 'No special instructions were received'

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404881'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;
;
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C20 H20 Cl Cu Mn4 P4, 2(C H2 Cl2)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C22 H24 Cl5 Cu Mn4 P4'
_chemical_formula_weight         872.85
_chemical_compound_source        'see text'
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H24Mn4P4CuCl5
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'
Cu Cu -1.9646 0.5888 ' 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'
P P 0.2955 0.4335 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
#===END
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_symmetry_Int_Tables_number      15
_cell_length_a                   23.8316(6)
_cell_length_b                   12.8659(3)
_cell_length_c                   18.4127(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.404(2)
_cell_angle_gamma                90
_cell_volume                     5635.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    123.0(4)
_cell_measurement_theta_max      66.5660
_cell_measurement_theta_min      3.6950
_cell_special_details            
;
;
_exptl_absorpt_coefficient_mu    21.660
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.152
# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.2249
_exptl_crystal_size_mid          0.0817
_exptl_crystal_size_min          0.0446
_exptl_crystal_size_rad          ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
# number of measured reflections (redundant set)
_diffrn_reflns_number            18021
_diffrn_reflns_reduction_process 
;
;
_diffrn_reflns_theta_full        66.69
_diffrn_reflns_theta_max         66.69
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_temperature      123.0(4)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -94.00  -59.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3181  147.0000  -17.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -28.00   19.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3181  -38.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   15.00  117.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3181   38.0000   30.0000 204

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00   36.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -64.4398 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   76.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   91.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00  138.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 200

#__ type_ start__ end____ width___ exp.time_
  8 omega   31.00   86.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
  9 omega   76.00  126.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -64.4398 100

#__ type_ start__ end____ width___ exp.time_
 10 omega  145.00  171.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   92.00  132.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000   11.2025 80

#__ type_ start__ end____ width___ exp.time_
 12 omega   77.00  111.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
 13 omega  122.00  168.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 14 omega   27.00  117.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 180

#__ type_ start__ end____ width___ exp.time_
 15 omega   17.00   78.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000   11.2025 122

#__ type_ start__ end____ width___ exp.time_
 16 omega  -99.00  -18.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3181  125.0000  150.0000 162

#__ type_ start__ end____ width___ exp.time_
 17 omega   12.00  115.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3181   57.0000 -120.0000 206

#__ type_ start__ end____ width___ exp.time_
 18 omega   12.00  115.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3181   57.0000  120.0000 206

#__ type_ start__ end____ width___ exp.time_
 19 omega   63.00   88.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -30.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0477645000
_diffrn_orient_matrix_UB_12      -0.0807693000
_diffrn_orient_matrix_UB_13      0.0066331000
_diffrn_orient_matrix_UB_21      -0.0434154000
_diffrn_orient_matrix_UB_22      -0.0882923000
_diffrn_orient_matrix_UB_23      -0.0100997000
_diffrn_orient_matrix_UB_31      0.0052211000
_diffrn_orient_matrix_UB_32      0.0043004000
_diffrn_orient_matrix_UB_33      -0.0829410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
# number of observed reflections (> n sig(I))
_reflns_number_gt                4337
# number of unique reflections
_reflns_number_total             4948
_reflns_odcompleteness_completeness 98.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2σ(i)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         2.215
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0907P)²+6.5748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1294
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu Uani 0.30500(3) 0.28599(5) 0.78042(4) 1.000 0.0234(2) d . . .
Mn1 Mn Uani 0.39279(3) 0.54599(5) 0.85102(4) 1.000 0.0223(2) d . . .
Mn2 Mn Uani 0.32804(3) 0.58631(5) 0.72743(4) 1.000 0.0202(2) d . . .
Mn3 Mn Uani 0.28250(3) 0.59077(5) 0.86012(4) 1.000 0.0197(2) d . . .
Mn4 Mn Uani 0.35662(3) 0.74157(5) 0.82265(4) 1.000 0.0207(2) d . . .
Cl1 Cl Uani 0.37816(5) 0.17730(9) 0.79898(7) 1.000 0.0359(4) d . . .
P1 P Uani 0.32018(4) 0.45517(8) 0.80507(6) 1.000 0.0205(3) d . . .
P2 P Uani 0.27187(4) 0.70714(8) 0.77085(6) 1.000 0.0205(3) d . . .
P3 P Uani 0.41392(4) 0.64701(9) 0.75799(7) 1.000 0.0252(3) d . . .
P4 P Uani 0.35526(5) 0.65623(9) 0.92784(6) 1.000 0.0254(3) d . . .
C1 C Uani 0.4213(2) 0.3991(4) 0.8977(3) 1.000 0.0361(16) d . . .
C2 C Uani 0.4518(2) 0.4209(4) 0.8375(3) 1.000 0.0407(17) d . . .
C3 C Uani 0.4823(2) 0.5114(5) 0.8522(4) 1.000 0.0459(18) d . . .
C4 C Uani 0.4688(2) 0.5490(4) 0.9209(3) 1.000 0.0396(19) d . . .
C5 C Uani 0.4313(2) 0.4778(4) 0.9490(3) 1.000 0.0394(17) d . . .
C6 C Uani 0.3565(2) 0.6042(4) 0.6180(3) 1.000 0.0367(17) d . . .
C7 C Uani 0.3538(2) 0.4965(4) 0.6348(3) 1.000 0.0335(17) d . . .
C8 C Uani 0.2969(2) 0.4730(4) 0.6458(2) 1.000 0.0285(14) d . . .
C9 C Uani 0.2656(2) 0.5646(4) 0.6377(2) 1.000 0.0293(14) d . . .
C10 C Uani 0.3029(2) 0.6462(4) 0.6203(2) 1.000 0.0322(14) d . . .
C11 C Uani 0.19168(19) 0.5678(4) 0.8567(3) 1.000 0.0270(14) d . . .
C12 C Uani 0.21766(19) 0.4781(4) 0.8838(3) 1.000 0.0292(14) d . . .
C13 C Uani 0.2500(2) 0.5037(4) 0.9488(3) 1.000 0.0322(14) d . . .
C14 C Uani 0.2421(2) 0.6101(4) 0.9621(3) 1.000 0.0338(16) d . . .
C15 C Uani 0.20688(19) 0.6501(4) 0.9057(3) 1.000 0.0306(14) d . . .
C16 C Uani 0.3445(2) 0.8898(3) 0.8754(3) 1.000 0.0288(16) d . . .
C17 C Uani 0.3350(2) 0.9033(3) 0.7995(3) 1.000 0.0285(14) d . . .
C18 C Uani 0.3858(2) 0.8798(4) 0.7664(3) 1.000 0.0315(16) d . . .
C19 C Uani 0.4262(2) 0.8520(4) 0.8223(3) 1.000 0.0338(14) d . . .
C20 C Uani 0.4016(2) 0.8588(4) 0.8885(3) 1.000 0.0336(16) d . . .
Cl2 Cl Uani 0.33129(9) 0.19400(17) 0.98125(11) 1.000 0.0752(7) d . . .
Cl3 Cl Uani 0.44853(10) 0.18678(17) 1.03668(14) 1.000 0.0862(8) d . . .
C21 C Uani 0.3929(4) 0.1145(7) 0.9862(4) 1.000 0.075(3) d . . .
Cl4 Cl Uani 0.56584(6) 0.25294(11) 0.91459(8) 1.000 0.0457(4) d . . .
Cl5 Cl Uani 0.52777(8) 0.04465(12) 0.87578(12) 1.000 0.0645(6) d . . .
C22 C Uani 0.5287(2) 0.1764(4) 0.8481(3) 1.000 0.0431(17) d . . .
H1 H Uiso 0.39810 0.34170 0.90290 1.000 0.0430 c R . .
H2 H Uiso 0.45190 0.38190 0.79500 1.000 0.0490 c R . .
H3 H Uiso 0.50730 0.54200 0.82180 1.000 0.0550 c R . .
H4 H Uiso 0.48230 0.60960 0.94330 1.000 0.0480 c R . .
H5 H Uiso 0.41570 0.48210 0.99410 1.000 0.0470 c R . .
H6 H Uiso 0.38870 0.64040 0.60720 1.000 0.0440 c R . .
H7 H Uiso 0.38380 0.45020 0.63790 1.000 0.0400 c R . .
H8 H Uiso 0.28290 0.40780 0.65670 1.000 0.0340 c R . .
H9 H Uiso 0.22710 0.57110 0.64270 1.000 0.0350 c R . .
H10 H Uiso 0.29320 0.71540 0.61200 1.000 0.0380 c R . .
H11 H Uiso 0.16860 0.57310 0.81430 1.000 0.0330 c R . .
H12 H Uiso 0.21450 0.41240 0.86300 1.000 0.0350 c R . .
H13 H Uiso 0.27220 0.45820 0.97730 1.000 0.0390 c R . .
H14 H Uiso 0.25770 0.64730 1.00160 1.000 0.0410 c R . .
H15 H Uiso 0.19530 0.71890 0.90080 1.000 0.0370 c R . .
H16 H Uiso 0.31840 0.89950 0.91030 1.000 0.0350 c R . .
H17 H Uiso 0.30150 0.92390 0.77550 1.000 0.0340 c R . .
H18 H Uiso 0.39140 0.88220 0.71680 1.000 0.0380 c R . .
H19 H Uiso 0.46320 0.83250 0.81580 1.000 0.0410 c R . .
H20 H Uiso 0.41940 0.84540 0.93390 1.000 0.0400 c R . .
H21A H Uiso 0.40420 0.09860 0.93760 1.000 0.0900 c R . .
H21B H Uiso 0.38560 0.04970 1.01080 1.000 0.0900 c R . .
H22A H Uiso 0.54640 0.18200 0.80220 1.000 0.0520 c R . .
H22B H Uiso 0.49040 0.20180 0.84080 1.000 0.0520 c R . .


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2453(14) . . yes
Cu1 P1 2.2484(12) . . yes
Cu1 P2 2.2519(12) . 6_546 yes
Mn1 P1 2.2140(12) . . yes
Mn1 P3 2.2315(14) . . yes
Mn1 P4 2.2277(13) . . yes
Mn1 C1 2.169(5) . . yes
Mn1 C2 2.161(5) . . yes
Mn1 C3 2.178(5) . . yes
Mn1 C4 2.159(5) . . yes
Mn1 C5 2.161(5) . . yes
Mn2 P1 2.2265(13) . . yes
Mn2 P2 2.2305(12) . . yes
Mn2 P3 2.2313(12) . . yes
Mn2 C6 2.176(5) . . yes
Mn2 C7 2.178(5) . . yes
Mn2 C8 2.192(5) . . yes
Mn2 C9 2.175(4) . . yes
Mn2 C10 2.169(4) . . yes
Mn3 P1 2.2328(12) . . yes
Mn3 P2 2.2267(13) . . yes
Mn3 P4 2.2392(14) . . yes
Mn3 C11 2.182(5) . . yes
Mn3 C12 2.182(5) . . yes
Mn3 C13 2.161(5) . . yes
Mn3 C14 2.175(5) . . yes
Mn3 C15 2.171(5) . . yes
Mn4 P2 2.2263(12) . . yes
Mn4 P3 2.2261(13) . . yes
Mn4 P4 2.2283(13) . . yes
Mn4 C16 2.167(4) . . yes
Mn4 C17 2.180(4) . . yes
Mn4 C18 2.192(5) . . yes
Mn4 C19 2.184(5) . . yes
Mn4 C20 2.177(5) . . yes
C1 C2 1.390(7) . . no
C1 C5 1.396(8) . . no
C1 H1 0.9300 . . no
C2 C3 1.391(8) . . no
C2 H2 0.9300 . . no
C3 C4 1.409(9) . . no
C3 H3 0.9300 . . no
C4 C5 1.400(7) . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 C7 1.422(7) . . no
C6 C10 1.390(7) . . no
C6 H6 0.9300 . . no
C7 C8 1.416(7) . . no
C7 H7 0.9300 . . no
C8 C9 1.398(7) . . no
C8 H8 0.9300 . . no
C9 C10 1.424(7) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 C12 1.388(7) . . no
C11 C15 1.424(7) . . no
C11 H11 0.9300 . . no
C12 C13 1.423(7) . . no
C12 H12 0.9300 . . no
C13 C14 1.405(7) . . no
C13 H13 0.9300 . . no
C14 C15 1.394(7) . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 C17 1.413(8) . . no
C16 C20 1.425(7) . . no
C16 H16 0.9300 . . no
C17 C18 1.420(7) . . no
C17 H17 0.9300 . . no
C18 C19 1.413(7) . . no
C18 H18 0.9300 . . no
C19 C20 1.386(8) . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
Cl2 C21 1.787(10) . . yes
Cl3 C21 1.828(9) . . yes
C21 H21A 0.9700 . . no
C21 H21B 0.9700 . . no
Cl4 C22 1.767(5) . . yes
Cl5 C22 1.771(5) . . yes
C22 H22A 0.9700 . . no
C22 H22B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 P1 117.26(5) . . . yes
Cl1 Cu1 P2 112.85(5) . . 6_546 yes
P1 Cu1 P2 129.64(5) . . 6_546 yes
P1 Mn1 P3 102.76(5) . . . yes
P1 Mn1 P4 104.15(5) . . . yes
P1 Mn1 C1 84.89(14) . . . yes
P1 Mn1 C2 93.56(14) . . . yes
P1 Mn1 C3 129.70(18) . . . yes
P1 Mn1 C4 147.81(14) . . . yes
P1 Mn1 C5 112.85(14) . . . yes
P3 Mn1 P4 103.53(5) . . . yes
P3 Mn1 C1 137.07(14) . . . yes
P3 Mn1 C2 99.63(15) . . . yes
P3 Mn1 C3 82.02(19) . . . yes
P3 Mn1 C4 103.15(14) . . . yes
P3 Mn1 C5 140.65(14) . . . yes
P4 Mn1 C1 115.55(15) . . . yes
P4 Mn1 C2 146.69(15) . . . yes
P4 Mn1 C3 123.62(19) . . . yes
P4 Mn1 C4 87.96(14) . . . yes
P4 Mn1 C5 83.97(14) . . . yes
C1 Mn1 C2 37.4(2) . . . yes
C1 Mn1 C3 62.3(2) . . . yes
C1 Mn1 C4 63.09(19) . . . yes
C1 Mn1 C5 37.6(2) . . . yes
C2 Mn1 C3 37.4(2) . . . yes
C2 Mn1 C4 63.5(2) . . . yes
C2 Mn1 C5 63.1(2) . . . yes
C3 Mn1 C4 37.9(2) . . . yes
C3 Mn1 C5 62.7(2) . . . yes
C4 Mn1 C5 37.82(19) . . . yes
P1 Mn2 P2 102.88(5) . . . yes
P1 Mn2 P3 102.37(5) . . . yes
P1 Mn2 C6 135.84(14) . . . yes
P1 Mn2 C7 98.00(14) . . . yes
P1 Mn2 C8 84.16(12) . . . yes
P1 Mn2 C9 108.09(13) . . . yes
P1 Mn2 C10 145.49(14) . . . yes
P2 Mn2 P3 103.10(5) . . . yes
P2 Mn2 C6 119.00(14) . . . yes
P2 Mn2 C7 148.58(14) . . . yes
P2 Mn2 C8 121.57(13) . . . yes
P2 Mn2 C9 87.92(13) . . . yes
P2 Mn2 C10 86.51(13) . . . yes
P3 Mn2 C6 82.23(14) . . . yes
P3 Mn2 C7 94.94(13) . . . yes
P3 Mn2 C8 132.38(13) . . . yes
P3 Mn2 C9 144.34(13) . . . yes
P3 Mn2 C10 107.74(14) . . . yes
C6 Mn2 C7 38.12(19) . . . yes
C6 Mn2 C8 63.05(18) . . . yes
C6 Mn2 C9 63.06(17) . . . yes
C6 Mn2 C10 37.32(18) . . . yes
C7 Mn2 C8 37.80(18) . . . yes
C7 Mn2 C9 63.19(18) . . . yes
C7 Mn2 C10 63.37(19) . . . yes
C8 Mn2 C9 37.34(18) . . . yes
C8 Mn2 C10 63.16(18) . . . yes
C9 Mn2 C10 38.29(18) . . . yes
P1 Mn3 P2 102.80(5) . . . yes
P1 Mn3 P4 103.16(5) . . . yes
P1 Mn3 C11 107.82(14) . . . yes
P1 Mn3 C12 83.12(14) . . . yes
P1 Mn3 C13 96.30(14) . . . yes
P1 Mn3 C14 133.78(14) . . . yes
P1 Mn3 C15 144.64(14) . . . yes
P2 Mn3 P4 102.04(5) . . . yes
P2 Mn3 C11 90.03(14) . . . yes
P2 Mn3 C12 122.92(14) . . . yes
P2 Mn3 C13 151.17(14) . . . yes
P2 Mn3 C14 121.58(14) . . . yes
P2 Mn3 C15 89.33(15) . . . yes
P4 Mn3 C11 143.24(15) . . . yes
P4 Mn3 C12 132.29(15) . . . yes
P4 Mn3 C13 94.28(14) . . . yes
P4 Mn3 C14 81.03(14) . . . yes
P4 Mn3 C15 106.59(14) . . . yes
C11 Mn3 C12 37.11(19) . . . yes
C11 Mn3 C13 63.40(19) . . . yes
C11 Mn3 C14 63.3(2) . . . yes
C11 Mn3 C15 38.19(19) . . . yes
C12 Mn3 C13 38.3(2) . . . yes
C12 Mn3 C14 63.1(2) . . . yes
C12 Mn3 C15 62.76(19) . . . yes
C13 Mn3 C14 37.82(19) . . . yes
C13 Mn3 C15 63.08(19) . . . yes
C14 Mn3 C15 37.4(2) . . . yes
P2 Mn4 P3 103.41(5) . . . yes
P2 Mn4 P4 102.40(5) . . . yes
P2 Mn4 C16 103.03(13) . . . yes
P2 Mn4 C17 84.74(13) . . . yes
P2 Mn4 C18 105.32(14) . . . yes
P2 Mn4 C19 142.93(14) . . . yes
P2 Mn4 C20 141.32(14) . . . yes
P3 Mn4 P4 103.69(5) . . . yes
P3 Mn4 C16 145.38(13) . . . yes
P3 Mn4 C17 124.23(14) . . . yes
P3 Mn4 C18 88.21(14) . . . yes
P3 Mn4 C19 82.18(14) . . . yes
P3 Mn4 C20 112.28(14) . . . yes
P4 Mn4 C16 92.00(14) . . . yes
P4 Mn4 C17 128.68(15) . . . yes
P4 Mn4 C18 146.29(15) . . . yes
P4 Mn4 C19 111.92(15) . . . yes
P4 Mn4 C20 83.65(15) . . . yes
C16 Mn4 C17 37.9(2) . . . yes
C16 Mn4 C18 63.40(19) . . . yes
C16 Mn4 C19 63.27(18) . . . yes
C16 Mn4 C20 38.29(18) . . . yes
C17 Mn4 C18 37.91(18) . . . yes
C17 Mn4 C19 63.20(18) . . . yes
C17 Mn4 C20 63.28(19) . . . yes
C18 Mn4 C19 37.68(19) . . . yes
C18 Mn4 C20 62.7(2) . . . yes
C19 Mn4 C20 37.1(2) . . . yes
Cu1 P1 Mn1 134.49(5) . . . yes
Cu1 P1 Mn2 128.51(6) . . . yes
Cu1 P1 Mn3 141.61(5) . . . yes
Mn1 P1 Mn2 75.63(4) . . . yes
Mn1 P1 Mn3 74.96(4) . . . yes
Mn2 P1 Mn3 75.57(4) . . . yes
Cu1 P2 Mn2 130.87(6) 6_556 . . yes
Cu1 P2 Mn3 131.79(5) 6_556 . . yes
Cu1 P2 Mn4 141.69(6) 6_556 . . yes
Mn2 P2 Mn3 75.61(4) . . . yes
Mn2 P2 Mn4 75.15(4) . . . yes
Mn3 P2 Mn4 75.94(4) . . . yes
Mn1 P3 Mn2 75.19(4) . . . yes
Mn1 P3 Mn4 74.59(4) . . . yes
Mn2 P3 Mn4 75.14(4) . . . yes
Mn1 P4 Mn3 74.56(4) . . . yes
Mn1 P4 Mn4 74.62(4) . . . yes
Mn3 P4 Mn4 75.65(4) . . . yes
Mn1 C1 C2 71.0(3) . . . yes
Mn1 C1 C5 70.9(3) . . . yes
Mn1 C1 H1 124.00 . . . no
C2 C1 C5 108.5(5) . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mn1 C2 C1 71.6(3) . . . yes
Mn1 C2 C3 72.0(3) . . . yes
Mn1 C2 H2 122.00 . . . no
C1 C2 C3 107.8(5) . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mn1 C3 C2 70.7(3) . . . yes
Mn1 C3 C4 70.3(3) . . . yes
Mn1 C3 H3 125.00 . . . no
C2 C3 C4 108.5(5) . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mn1 C4 C3 71.8(3) . . . yes
Mn1 C4 C5 71.2(3) . . . yes
Mn1 C4 H4 122.00 . . . no
C3 C4 C5 107.0(5) . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 127.00 . . . no
Mn1 C5 C1 71.5(3) . . . yes
Mn1 C5 C4 71.0(3) . . . yes
Mn1 C5 H5 123.00 . . . no
C1 C5 C4 108.2(5) . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mn2 C6 C7 71.0(3) . . . yes
Mn2 C6 C10 71.1(3) . . . yes
Mn2 C6 H6 124.00 . . . no
C7 C6 C10 108.6(4) . . . no
C7 C6 H6 126.00 . . . no
C10 C6 H6 126.00 . . . no
Mn2 C7 C6 70.9(3) . . . yes
Mn2 C7 C8 71.6(3) . . . yes
Mn2 C7 H7 123.00 . . . no
C6 C7 C8 107.2(4) . . . no
C6 C7 H7 126.00 . . . no
C8 C7 H7 126.00 . . . no
Mn2 C8 C7 70.6(3) . . . yes
Mn2 C8 C9 70.7(3) . . . yes
Mn2 C8 H8 124.00 . . . no
C7 C8 C9 108.3(4) . . . no
C7 C8 H8 126.00 . . . no
C9 C8 H8 126.00 . . . no
Mn2 C9 C8 72.0(3) . . . yes
Mn2 C9 C10 70.6(2) . . . yes
Mn2 C9 H9 123.00 . . . no
C8 C9 C10 108.0(4) . . . no
C8 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
Mn2 C10 C6 71.6(3) . . . yes
Mn2 C10 C9 71.1(2) . . . yes
Mn2 C10 H10 123.00 . . . no
C6 C10 C9 107.9(4) . . . no
C6 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
Mn3 C11 C12 71.4(3) . . . yes
Mn3 C11 C15 70.5(3) . . . yes
Mn3 C11 H11 123.00 . . . no
C12 C11 C15 107.4(5) . . . no
C12 C11 H11 126.00 . . . no
C15 C11 H11 126.00 . . . no
Mn3 C12 C11 71.5(3) . . . yes
Mn3 C12 C13 70.1(3) . . . yes
Mn3 C12 H12 124.00 . . . no
C11 C12 C13 108.5(5) . . . no
C11 C12 H12 126.00 . . . no
C13 C12 H12 126.00 . . . no
Mn3 C13 C12 71.6(3) . . . yes
Mn3 C13 C14 71.6(3) . . . yes
Mn3 C13 H13 122.00 . . . no
C12 C13 C14 107.5(5) . . . no
C12 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
Mn3 C14 C13 70.6(3) . . . yes
Mn3 C14 C15 71.2(3) . . . yes
Mn3 C14 H14 124.00 . . . no
C13 C14 C15 108.1(5) . . . no
C13 C14 H14 126.00 . . . no
C15 C14 H14 126.00 . . . no
Mn3 C15 C11 71.3(3) . . . yes
Mn3 C15 C14 71.4(3) . . . yes
Mn3 C15 H15 123.00 . . . no
C11 C15 C14 108.5(4) . . . no
C11 C15 H15 126.00 . . . no
C14 C15 H15 126.00 . . . no
Mn4 C16 C17 71.5(3) . . . yes
Mn4 C16 C20 71.2(3) . . . yes
Mn4 C16 H16 123.00 . . . no
C17 C16 C20 107.3(4) . . . no
C17 C16 H16 126.00 . . . no
C20 C16 H16 126.00 . . . no
Mn4 C17 C16 70.6(2) . . . yes
Mn4 C17 C18 71.5(3) . . . yes
Mn4 C17 H17 124.00 . . . no
C16 C17 C18 107.9(4) . . . no
C16 C17 H17 126.00 . . . no
C18 C17 H17 126.00 . . . no
Mn4 C18 C17 70.6(3) . . . yes
Mn4 C18 C19 70.9(3) . . . yes
Mn4 C18 H18 124.00 . . . no
C17 C18 C19 107.6(5) . . . no
C17 C18 H18 126.00 . . . no
C19 C18 H18 126.00 . . . no
Mn4 C19 C18 71.5(3) . . . yes
Mn4 C19 C20 71.2(3) . . . yes
Mn4 C19 H19 123.00 . . . no
C18 C19 C20 108.6(4) . . . no
C18 C19 H19 126.00 . . . no
C20 C19 H19 126.00 . . . no
Mn4 C20 C16 70.5(3) . . . yes
Mn4 C20 C19 71.7(3) . . . yes
Mn4 C20 H20 124.00 . . . no
C16 C20 C19 108.6(5) . . . no
C16 C20 H20 126.00 . . . no
C19 C20 H20 126.00 . . . no
Cl2 C21 Cl3 107.7(5) . . . yes
Cl2 C21 H21A 110.00 . . . no
Cl2 C21 H21B 110.00 . . . no
Cl3 C21 H21A 110.00 . . . no
Cl3 C21 H21B 110.00 . . . no
H21A C21 H21B 108.00 . . . no
Cl4 C22 Cl5 110.4(3) . . . yes
Cl4 C22 H22A 110.00 . . . no
Cl4 C22 H22B 110.00 . . . no
Cl5 C22 H22A 110.00 . . . no
Cl5 C22 H22B 110.00 . . . no
H22A C22 H22B 108.00 . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 P3 0.9300 2.8000 3.725(6) 174.00 2_656 yes
C11 H11 Cl1 0.9300 2.6700 3.522(5) 153.00 6_556 yes
C21 H21A Cl1 0.9700 2.7800 3.538(8) 135.00 . yes
C22 H22A Cl1 0.9700 2.6700 3.602(5) 163.00 2_656 yes
C22 H22B Cl1 0.9700 2.7600 3.647(5) 153.00 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 C1 C2 C3 63.3(4) . . . . no
Mn1 C1 C5 C4 -61.9(4) . . . . no
Mn1 C2 C3 C4 60.4(4) . . . . no
Mn1 C3 C4 C5 62.9(4) . . . . no
Mn1 C4 C5 C1 62.2(4) . . . . no
Mn2 C6 C7 C8 62.8(3) . . . . no
Mn2 C6 C10 C9 -62.2(3) . . . . no
Mn2 C7 C8 C9 60.9(3) . . . . no
Mn2 C8 C9 C10 61.8(3) . . . . no
Mn2 C9 C10 C6 62.6(3) . . . . no
Mn3 C11 C12 C13 60.6(3) . . . . no
Mn3 C11 C15 C14 -62.1(3) . . . . no
Mn3 C12 C13 C14 63.1(4) . . . . no
Mn3 C13 C14 C15 61.6(4) . . . . no
Mn3 C14 C15 C11 62.1(3) . . . . no
Mn4 C16 C17 C18 -62.1(3) . . . . no
Mn4 C16 C20 C19 62.0(4) . . . . no
Mn4 C17 C18 C19 -61.5(4) . . . . no
Mn4 C18 C19 C20 -61.9(4) . . . . no
Mn4 C19 C20 C16 -61.2(3) . . . . no
Cl1 Cu1 P1 Mn1 -3.82(10) . . . . no
Cl1 Cu1 P1 Mn2 105.88(7) . . . . no
Cl1 Cu1 P1 Mn3 -134.67(9) . . . . no
Cl1 Cu1 P2 Mn2 67.60(8) 6_556 6_556 . . no
Cl1 Cu1 P2 Mn3 -41.84(9) 6_556 6_556 . . no
Cl1 Cu1 P2 Mn4 -169.12(8) 6_556 6_556 . . no
P1 Cu1 P2 Mn2 -118.49(7) 6_556 6_556 . . no
P1 Cu1 P2 Mn3 132.07(7) 6_556 6_556 . . no
P1 Cu1 P2 Mn4 4.79(13) 6_556 6_556 . . no
P1 Mn1 P3 Mn2 15.40(5) . . . . no
P1 Mn1 P3 Mn4 93.73(5) . . . . no
P1 Mn1 P4 Mn3 -13.71(5) . . . . no
P1 Mn1 P4 Mn4 -92.71(5) . . . . no
P1 Mn1 C1 C2 102.7(3) . . . . no
P1 Mn1 C1 C5 -139.0(3) . . . . no
P1 Mn1 C2 C1 -76.8(3) . . . . no
P1 Mn1 C2 C3 166.6(4) . . . . no
P1 Mn1 C3 C2 -17.5(5) . . . . no
P1 Mn1 C3 C4 -136.4(3) . . . . no
P1 Mn1 C4 C3 85.0(4) . . . . no
P1 Mn1 C4 C5 -31.0(5) . . . . no
P1 Mn1 C5 C1 45.1(3) . . . . no
P1 Mn1 C5 C4 162.7(3) . . . . no
P1 Mn2 P2 Cu1 -119.89(7) . . . 6_556 no
P1 Mn2 P2 Mn3 13.57(5) . . . . no
P1 Mn2 P2 Mn4 92.53(5) . . . . no
P1 Mn2 P3 Mn1 -15.29(5) . . . . no
P1 Mn2 P3 Mn4 -92.92(5) . . . . no
P1 Mn2 C6 C7 8.6(4) . . . . no
P1 Mn2 C6 C10 126.9(3) . . . . no
P1 Mn2 C7 C6 -174.0(3) . . . . no
P1 Mn2 C7 C8 69.6(3) . . . . no
P1 Mn2 C8 C7 -111.1(3) . . . . no
P1 Mn2 C8 C9 130.4(3) . . . . no
P1 Mn2 C9 C8 -52.8(3) . . . . no
P1 Mn2 C9 C10 -170.1(2) . . . . no
P1 Mn2 C10 C6 -100.4(3) . . . . no
P1 Mn2 C10 C9 16.7(4) . . . . no
P1 Mn3 P2 Cu1 119.06(7) . . . 6_556 no
P1 Mn3 P2 Mn2 -13.53(4) . . . . no
P1 Mn3 P2 Mn4 -91.50(5) . . . . no
P1 Mn3 P4 Mn1 13.53(5) . . . . no
P1 Mn3 P4 Mn4 91.21(5) . . . . no
P1 Mn3 C11 C12 50.7(3) . . . . no
P1 Mn3 C11 C15 167.7(3) . . . . no
P1 Mn3 C12 C11 -132.1(3) . . . . no
P1 Mn3 C12 C13 109.4(3) . . . . no
P1 Mn3 C13 C12 -70.5(3) . . . . no
P1 Mn3 C13 C14 173.2(3) . . . . no
P1 Mn3 C14 C13 -9.4(4) . . . . no
P1 Mn3 C14 C15 -127.3(3) . . . . no
P1 Mn3 C15 C11 -20.6(4) . . . . no
P1 Mn3 C15 C14 97.2(3) . . . . no
P2 Cu1 P1 Mn1 -177.51(7) 6_546 . . . no
P2 Cu1 P1 Mn2 -67.81(9) 6_546 . . . no
P2 Cu1 P1 Mn3 51.64(12) 6_546 . . . no
P2 Mn2 P1 Cu1 132.52(6) . . . . no
P2 Mn2 P1 Mn1 -91.37(5) . . . . no
P2 Mn2 P1 Mn3 -13.54(5) . . . . no
P2 Mn2 P3 Mn1 91.29(5) . . . . no
P2 Mn2 P3 Mn4 13.66(5) . . . . no
P2 Mn2 C6 C7 -150.9(2) . . . . no
P2 Mn2 C6 C10 -32.6(3) . . . . no
P2 Mn2 C7 C6 54.6(4) . . . . no
P2 Mn2 C7 C8 -61.8(4) . . . . no
P2 Mn2 C8 C7 147.4(3) . . . . no
P2 Mn2 C8 C9 28.9(3) . . . . no
P2 Mn2 C9 C8 -155.7(2) . . . . no
P2 Mn2 C9 C10 87.0(3) . . . . no
P2 Mn2 C10 C6 151.8(3) . . . . no
P2 Mn2 C10 C9 -91.1(3) . . . . no
P2 Mn3 P1 Cu1 -121.73(9) . . . . no
P2 Mn3 P1 Mn1 92.24(5) . . . . no
P2 Mn3 P1 Mn2 13.56(4) . . . . no
P2 Mn3 P4 Mn1 -92.88(5) . . . . no
P2 Mn3 P4 Mn4 -15.20(5) . . . . no
P2 Mn3 C11 C12 154.2(3) . . . . no
P2 Mn3 C11 C15 -88.9(3) . . . . no
P2 Mn3 C12 C11 -31.3(4) . . . . no
P2 Mn3 C12 C13 -149.8(2) . . . . no
P2 Mn3 C13 C12 61.1(4) . . . . no
P2 Mn3 C13 C14 -55.3(4) . . . . no
P2 Mn3 C14 C13 152.3(2) . . . . no
P2 Mn3 C14 C15 34.3(3) . . . . no
P2 Mn3 C15 C11 90.9(3) . . . . no
P2 Mn3 C15 C14 -151.3(3) . . . . no
P2 Mn4 P3 Mn1 -92.09(5) . . . . no
P2 Mn4 P3 Mn2 -13.71(5) . . . . no
P2 Mn4 P4 Mn1 92.83(5) . . . . no
P2 Mn4 P4 Mn3 15.22(5) . . . . no
P2 Mn4 C16 C17 -63.3(3) . . . . no
P2 Mn4 C16 C20 -179.7(3) . . . . no
P2 Mn4 C17 C16 119.1(3) . . . . no
P2 Mn4 C17 C18 -123.4(3) . . . . no
P2 Mn4 C18 C17 59.6(3) . . . . no
P2 Mn4 C18 C19 177.1(3) . . . . no
P2 Mn4 C19 C18 -4.7(4) . . . . no
P2 Mn4 C19 C20 113.4(3) . . . . no
P2 Mn4 C20 C16 0.5(4) . . . . no
P2 Mn4 C20 C19 -117.7(3) . . . . no
P3 Mn1 P1 Cu1 115.09(8) . . . . no
P3 Mn1 P1 Mn2 -15.40(5) . . . . no
P3 Mn1 P1 Mn3 -94.01(5) . . . . no
P3 Mn1 P4 Mn3 93.46(5) . . . . no
P3 Mn1 P4 Mn4 14.45(5) . . . . no
P3 Mn1 C1 C2 -0.6(4) . . . . no
P3 Mn1 C1 C5 117.7(3) . . . . no
P3 Mn1 C2 C1 179.6(3) . . . . no
P3 Mn1 C2 C3 63.0(4) . . . . no
P3 Mn1 C3 C2 -117.5(4) . . . . no
P3 Mn1 C3 C4 123.6(3) . . . . no
P3 Mn1 C4 C3 -57.9(3) . . . . no
P3 Mn1 C4 C5 -173.8(3) . . . . no
P3 Mn1 C5 C1 -108.0(3) . . . . no
P3 Mn1 C5 C4 9.6(4) . . . . no
P3 Mn2 P1 Cu1 -120.73(6) . . . . no
P3 Mn2 P1 Mn1 15.38(5) . . . . no
P3 Mn2 P1 Mn3 93.21(5) . . . . no
P3 Mn2 P2 Cu1 133.92(7) . . . 6_556 no
P3 Mn2 P2 Mn3 -92.62(5) . . . . no
P3 Mn2 P2 Mn4 -13.66(5) . . . . no
P3 Mn2 C6 C7 108.4(3) . . . . no
P3 Mn2 C6 C10 -133.3(3) . . . . no
P3 Mn2 C7 C6 -70.7(3) . . . . no
P3 Mn2 C7 C8 172.9(3) . . . . no
P3 Mn2 C8 C7 -9.7(4) . . . . no
P3 Mn2 C8 C9 -128.1(2) . . . . no
P3 Mn2 C9 C8 94.6(3) . . . . no
P3 Mn2 C9 C10 -22.8(4) . . . . no
P3 Mn2 C10 C6 49.2(3) . . . . no
P3 Mn2 C10 C9 166.3(2) . . . . no
P3 Mn4 P2 Cu1 -125.45(9) . . . 6_556 no
P3 Mn4 P2 Mn2 13.71(5) . . . . no
P3 Mn4 P2 Mn3 92.26(5) . . . . no
P3 Mn4 P4 Mn1 -14.50(5) . . . . no
P3 Mn4 P4 Mn3 -92.11(5) . . . . no
P3 Mn4 C16 C17 75.7(4) . . . . no
P3 Mn4 C16 C20 -40.7(4) . . . . no
P3 Mn4 C17 C16 -138.3(2) . . . . no
P3 Mn4 C17 C18 -20.7(3) . . . . no
P3 Mn4 C18 C17 163.0(3) . . . . no
P3 Mn4 C18 C19 -79.5(3) . . . . no
P3 Mn4 C19 C18 97.3(3) . . . . no
P3 Mn4 C19 C20 -144.7(3) . . . . no
P3 Mn4 C20 C16 156.4(3) . . . . no
P3 Mn4 C20 C19 38.2(3) . . . . no
P4 Mn1 P1 Cu1 -137.18(7) . . . . no
P4 Mn1 P1 Mn2 92.33(5) . . . . no
P4 Mn1 P1 Mn3 13.72(5) . . . . no
P4 Mn1 P3 Mn2 -92.80(5) . . . . no
P4 Mn1 P3 Mn4 -14.47(5) . . . . no
P4 Mn1 C1 C2 -154.1(3) . . . . no
P4 Mn1 C1 C5 -35.8(3) . . . . no
P4 Mn1 C2 C1 45.9(4) . . . . no
P4 Mn1 C2 C3 -70.7(5) . . . . no
P4 Mn1 C3 C2 141.5(3) . . . . no
P4 Mn1 C3 C4 22.6(4) . . . . no
P4 Mn1 C4 C3 -161.3(3) . . . . no
P4 Mn1 C4 C5 82.8(3) . . . . no
P4 Mn1 C5 C1 148.0(3) . . . . no
P4 Mn1 C5 C4 -94.5(3) . . . . no
P4 Mn3 P1 Cu1 132.45(9) . . . . no
P4 Mn3 P1 Mn1 -13.59(5) . . . . no
P4 Mn3 P1 Mn2 -92.27(5) . . . . no
P4 Mn3 P2 Cu1 -134.25(7) . . . 6_556 no
P4 Mn3 P2 Mn2 93.16(5) . . . . no
P4 Mn3 P2 Mn4 15.19(5) . . . . no
P4 Mn3 C11 C12 -95.4(3) . . . . no
P4 Mn3 C11 C15 21.6(4) . . . . no
P4 Mn3 C12 C11 126.4(3) . . . . no
P4 Mn3 C12 C13 7.8(4) . . . . no
P4 Mn3 C13 C12 -174.2(3) . . . . no
P4 Mn3 C13 C14 69.4(3) . . . . no
P4 Mn3 C14 C13 -109.1(3) . . . . no
P4 Mn3 C14 C15 133.0(3) . . . . no
P4 Mn3 C15 C11 -166.7(3) . . . . no
P4 Mn3 C15 C14 -48.9(3) . . . . no
P4 Mn4 P2 Cu1 127.01(9) . . . 6_556 no
P4 Mn4 P2 Mn2 -93.84(5) . . . . no
P4 Mn4 P2 Mn3 -15.29(5) . . . . no
P4 Mn4 P3 Mn1 14.48(5) . . . . no
P4 Mn4 P3 Mn2 92.87(5) . . . . no
P4 Mn4 C16 C17 -166.5(3) . . . . no
P4 Mn4 C16 C20 77.1(3) . . . . no
P4 Mn4 C17 C16 17.4(3) . . . . no
P4 Mn4 C17 C18 134.9(3) . . . . no
P4 Mn4 C18 C17 -84.7(4) . . . . no
P4 Mn4 C18 C19 32.8(4) . . . . no
P4 Mn4 C19 C18 -161.1(3) . . . . no
P4 Mn4 C19 C20 -43.1(3) . . . . no
P4 Mn4 C20 C16 -101.4(3) . . . . no
P4 Mn4 C20 C19 140.4(3) . . . . no
C1 Mn1 P1 Cu1 -22.09(16) . . . . no
C1 Mn1 P1 Mn2 -152.58(14) . . . . no
C1 Mn1 P1 Mn3 128.81(14) . . . . no
C1 Mn1 P3 Mn2 111.7(2) . . . . no
C1 Mn1 P3 Mn4 -170.0(2) . . . . no
C1 Mn1 P4 Mn3 -104.78(15) . . . . no
C1 Mn1 P4 Mn4 176.22(15) . . . . no
C1 Mn1 C2 C3 -116.6(5) . . . . no
C1 Mn1 C3 C2 37.9(3) . . . . no
C1 Mn1 C3 C4 -81.0(4) . . . . no
C1 Mn1 C4 C3 78.6(4) . . . . no
C1 Mn1 C4 C5 -37.4(3) . . . . no
C1 Mn1 C5 C4 117.6(4) . . . . no
C1 C2 C3 Mn1 -63.0(4) . . . . no
C1 C2 C3 C4 -2.6(6) . . . . no
C2 Mn1 P1 Cu1 14.38(17) . . . . no
C2 Mn1 P1 Mn2 -116.12(15) . . . . no
C2 Mn1 P1 Mn3 165.27(15) . . . . no
C2 Mn1 P3 Mn2 111.32(14) . . . . no
C2 Mn1 P3 Mn4 -170.35(14) . . . . no
C2 Mn1 P4 Mn3 -133.7(3) . . . . no
C2 Mn1 P4 Mn4 147.3(3) . . . . no
C2 Mn1 C1 C5 118.3(4) . . . . no
C2 Mn1 C3 C4 -118.9(5) . . . . no
C2 Mn1 C4 C3 36.5(3) . . . . no
C2 Mn1 C4 C5 -79.5(3) . . . . no
C2 Mn1 C5 C1 -36.9(3) . . . . no
C2 Mn1 C5 C4 80.7(3) . . . . no
C2 C1 C5 Mn1 61.4(4) . . . . no
C2 C1 C5 C4 -0.5(6) . . . . no
C2 C3 C4 Mn1 -60.6(4) . . . . no
C2 C3 C4 C5 2.3(6) . . . . no
C3 Mn1 P1 Cu1 24.9(3) . . . . no
C3 Mn1 P1 Mn2 -105.6(2) . . . . no
C3 Mn1 P1 Mn3 175.8(2) . . . . no
C3 Mn1 P3 Mn2 144.42(18) . . . . no
C3 Mn1 P3 Mn4 -137.25(18) . . . . no
C3 Mn1 P4 Mn3 -177.2(2) . . . . no
C3 Mn1 P4 Mn4 103.8(2) . . . . no
C3 Mn1 C1 C2 -37.8(3) . . . . no
C3 Mn1 C1 C5 80.5(3) . . . . no
C3 Mn1 C2 C1 116.6(5) . . . . no
C3 Mn1 C4 C5 -115.9(5) . . . . no
C3 Mn1 C5 C1 -79.1(3) . . . . no
C3 Mn1 C5 C4 38.5(3) . . . . no
C3 C4 C5 Mn1 -63.3(4) . . . . no
C3 C4 C5 C1 -1.1(6) . . . . no
C4 Mn1 P1 Cu1 -27.8(3) . . . . no
C4 Mn1 P1 Mn2 -158.3(3) . . . . no
C4 Mn1 P1 Mn3 123.1(3) . . . . no
C4 Mn1 P3 Mn2 176.13(15) . . . . no
C4 Mn1 P3 Mn4 -105.54(15) . . . . no
C4 Mn1 P4 Mn3 -163.51(14) . . . . no
C4 Mn1 P4 Mn4 117.49(14) . . . . no
C4 Mn1 C1 C2 -80.7(3) . . . . no
C4 Mn1 C1 C5 37.6(3) . . . . no
C4 Mn1 C2 C1 79.6(3) . . . . no
C4 Mn1 C2 C3 -37.0(4) . . . . no
C4 Mn1 C3 C2 118.9(5) . . . . no
C4 Mn1 C5 C1 -117.6(4) . . . . no
C5 Mn1 P1 Cu1 -47.82(17) . . . . no
C5 Mn1 P1 Mn2 -178.32(15) . . . . no
C5 Mn1 P1 Mn3 103.08(15) . . . . no
C5 Mn1 P3 Mn2 170.1(2) . . . . no
C5 Mn1 P3 Mn4 -111.6(2) . . . . no
C5 Mn1 P4 Mn3 -125.80(14) . . . . no
C5 Mn1 P4 Mn4 155.20(14) . . . . no
C5 Mn1 C1 C2 -118.3(4) . . . . no
C5 Mn1 C2 C1 37.1(3) . . . . no
C5 Mn1 C2 C3 -79.5(4) . . . . no
C5 Mn1 C3 C2 80.5(4) . . . . no
C5 Mn1 C3 C4 -38.4(3) . . . . no
C5 Mn1 C4 C3 115.9(5) . . . . no
C5 C1 C2 Mn1 -61.3(4) . . . . no
C5 C1 C2 C3 1.9(6) . . . . no
C6 Mn2 P1 Cu1 -29.2(2) . . . . no
C6 Mn2 P1 Mn1 106.94(19) . . . . no
C6 Mn2 P1 Mn3 -175.23(19) . . . . no
C6 Mn2 P2 Cu1 45.62(17) . . . 6_556 no
C6 Mn2 P2 Mn3 179.08(16) . . . . no
C6 Mn2 P2 Mn4 -101.96(16) . . . . no
C6 Mn2 P3 Mn1 -150.63(14) . . . . no
C6 Mn2 P3 Mn4 131.74(14) . . . . no
C6 Mn2 C7 C8 -116.4(4) . . . . no
C6 Mn2 C8 C7 38.3(3) . . . . no
C6 Mn2 C8 C9 -80.1(3) . . . . no
C6 Mn2 C9 C8 80.1(3) . . . . no
C6 Mn2 C9 C10 -37.2(3) . . . . no
C6 Mn2 C10 C9 117.1(4) . . . . no
C6 C7 C8 Mn2 -62.3(4) . . . . no
C6 C7 C8 C9 -1.4(5) . . . . no
C7 Mn2 P1 Cu1 -23.84(15) . . . . no
C7 Mn2 P1 Mn1 112.27(13) . . . . no
C7 Mn2 P1 Mn3 -169.90(13) . . . . no
C7 Mn2 P2 Cu1 10.5(3) . . . 6_556 no
C7 Mn2 P2 Mn3 144.0(3) . . . . no
C7 Mn2 P2 Mn4 -137.1(3) . . . . no
C7 Mn2 P3 Mn1 -114.61(14) . . . . no
C7 Mn2 P3 Mn4 167.77(14) . . . . no
C7 Mn2 C6 C10 118.3(4) . . . . no
C7 Mn2 C8 C9 -118.5(4) . . . . no
C7 Mn2 C9 C8 37.1(3) . . . . no
C7 Mn2 C9 C10 -80.2(3) . . . . no
C7 Mn2 C10 C6 -37.4(3) . . . . no
C7 Mn2 C10 C9 79.7(3) . . . . no
C7 C6 C10 Mn2 61.4(4) . . . . no
C7 C6 C10 C9 -0.8(5) . . . . no
C7 C8 C9 Mn2 -60.9(3) . . . . no
C7 C8 C9 C10 0.9(5) . . . . no
C8 Mn2 P1 Cu1 11.43(14) . . . . no
C8 Mn2 P1 Mn1 147.54(13) . . . . no
C8 Mn2 P1 Mn3 -134.63(13) . . . . no
C8 Mn2 P2 Cu1 -28.86(16) . . . 6_556 no
C8 Mn2 P2 Mn3 104.60(14) . . . . no
C8 Mn2 P2 Mn4 -176.44(14) . . . . no
C8 Mn2 P3 Mn1 -108.68(17) . . . . no
C8 Mn2 P3 Mn4 173.70(17) . . . . no
C8 Mn2 C6 C7 -38.0(3) . . . . no
C8 Mn2 C6 C10 80.3(3) . . . . no
C8 Mn2 C7 C6 116.4(4) . . . . no
C8 Mn2 C9 C10 -117.3(4) . . . . no
C8 Mn2 C10 C6 -80.0(3) . . . . no
C8 Mn2 C10 C9 37.2(3) . . . . no
C8 C9 C10 Mn2 -62.7(3) . . . . no
C8 C9 C10 C6 -0.1(5) . . . . no
C9 Mn2 P1 Cu1 40.49(15) . . . . no
C9 Mn2 P1 Mn1 176.59(13) . . . . no
C9 Mn2 P1 Mn3 -105.57(13) . . . . no
C9 Mn2 P2 Cu1 -11.80(14) . . . 6_556 no
C9 Mn2 P2 Mn3 121.66(13) . . . . no
C9 Mn2 P2 Mn4 -159.38(13) . . . . no
C9 Mn2 P3 Mn1 -163.6(2) . . . . no
C9 Mn2 P3 Mn4 118.8(2) . . . . no
C9 Mn2 C6 C7 -80.1(3) . . . . no
C9 Mn2 C6 C10 38.2(3) . . . . no
C9 Mn2 C7 C6 79.7(3) . . . . no
C9 Mn2 C7 C8 -36.7(3) . . . . no
C9 Mn2 C8 C7 118.5(4) . . . . no
C9 Mn2 C10 C6 -117.1(4) . . . . no
C10 Mn2 P1 Cu1 29.7(2) . . . . no
C10 Mn2 P1 Mn1 165.8(2) . . . . no
C10 Mn2 P1 Mn3 -116.4(2) . . . . no
C10 Mn2 P2 Cu1 26.51(15) . . . 6_556 no
C10 Mn2 P2 Mn3 159.97(14) . . . . no
C10 Mn2 P2 Mn4 -121.07(14) . . . . no
C10 Mn2 P3 Mn1 -178.20(14) . . . . no
C10 Mn2 P3 Mn4 104.17(14) . . . . no
C10 Mn2 C6 C7 -118.3(4) . . . . no
C10 Mn2 C7 C6 36.7(3) . . . . no
C10 Mn2 C7 C8 -79.8(3) . . . . no
C10 Mn2 C8 C7 80.4(3) . . . . no
C10 Mn2 C8 C9 -38.1(3) . . . . no
C10 Mn2 C9 C8 117.3(4) . . . . no
C10 C6 C7 Mn2 -61.5(4) . . . . no
C10 C6 C7 C8 1.3(6) . . . . no
C11 Mn3 P1 Cu1 -27.51(18) . . . . no
C11 Mn3 P1 Mn1 -173.54(15) . . . . no
C11 Mn3 P1 Mn2 107.78(15) . . . . no
C11 Mn3 P2 Cu1 10.76(16) . . . 6_556 no
C11 Mn3 P2 Mn2 -121.83(14) . . . . no
C11 Mn3 P2 Mn4 160.20(14) . . . . no
C11 Mn3 P4 Mn1 160.5(2) . . . . no
C11 Mn3 P4 Mn4 -121.8(2) . . . . no
C11 Mn3 C12 C13 -118.5(4) . . . . no
C11 Mn3 C13 C12 36.4(3) . . . . no
C11 Mn3 C13 C14 -80.0(3) . . . . no
C11 Mn3 C14 C13 80.2(3) . . . . no
C11 Mn3 C14 C15 -37.7(3) . . . . no
C11 Mn3 C15 C14 117.8(4) . . . . no
C11 C12 C13 Mn3 -61.4(4) . . . . no
C11 C12 C13 C14 1.6(6) . . . . no
C12 Mn3 P1 Cu1 0.54(17) . . . . no
C12 Mn3 P1 Mn1 -145.49(15) . . . . no
C12 Mn3 P1 Mn2 135.83(14) . . . . no
C12 Mn3 P2 Cu1 29.02(19) . . . 6_556 no
C12 Mn3 P2 Mn2 -103.57(17) . . . . no
C12 Mn3 P2 Mn4 178.46(17) . . . . no
C12 Mn3 P4 Mn1 106.19(18) . . . . no
C12 Mn3 P4 Mn4 -176.13(18) . . . . no
C12 Mn3 C11 C15 117.0(5) . . . . no
C12 Mn3 C13 C14 -116.4(4) . . . . no
C12 Mn3 C14 C13 38.5(3) . . . . no
C12 Mn3 C14 C15 -79.5(3) . . . . no
C12 Mn3 C15 C11 -37.2(3) . . . . no
C12 Mn3 C15 C14 80.6(3) . . . . no
C12 C11 C15 Mn3 62.3(3) . . . . no
C12 C11 C15 C14 0.2(6) . . . . no
C12 C13 C14 Mn3 -63.1(3) . . . . no
C12 C13 C14 C15 -1.5(6) . . . . no
C13 Mn3 P1 Cu1 36.54(16) . . . . no
C13 Mn3 P1 Mn1 -109.50(14) . . . . no
C13 Mn3 P1 Mn2 171.82(14) . . . . no
C13 Mn3 P2 Cu1 -11.2(3) . . . 6_556 no
C13 Mn3 P2 Mn2 -143.8(3) . . . . no
C13 Mn3 P2 Mn4 138.3(3) . . . . no
C13 Mn3 P4 Mn1 111.03(14) . . . . no
C13 Mn3 P4 Mn4 -171.29(14) . . . . no
C13 Mn3 C11 C12 -37.5(3) . . . . no
C13 Mn3 C11 C15 79.5(3) . . . . no
C13 Mn3 C12 C11 118.5(4) . . . . no
C13 Mn3 C14 C15 -117.9(4) . . . . no
C13 Mn3 C15 C11 -80.4(3) . . . . no
C13 Mn3 C15 C14 37.4(3) . . . . no
C13 C14 C15 Mn3 -61.2(4) . . . . no
C13 C14 C15 C11 0.8(6) . . . . no
C14 Mn3 P1 Cu1 42.3(2) . . . . no
C14 Mn3 P1 Mn1 -103.72(19) . . . . no
C14 Mn3 P1 Mn2 177.60(19) . . . . no
C14 Mn3 P2 Cu1 -47.46(18) . . . 6_556 no
C14 Mn3 P2 Mn2 179.95(16) . . . . no
C14 Mn3 P2 Mn4 101.98(16) . . . . no
C14 Mn3 P4 Mn1 146.57(14) . . . . no
C14 Mn3 P4 Mn4 -135.76(14) . . . . no
C14 Mn3 C11 C12 -80.0(3) . . . . no
C14 Mn3 C11 C15 37.0(3) . . . . no
C14 Mn3 C12 C11 80.5(3) . . . . no
C14 Mn3 C12 C13 -38.0(3) . . . . no
C14 Mn3 C13 C12 116.4(4) . . . . no
C14 Mn3 C15 C11 -117.8(4) . . . . no
C15 Mn3 P1 Cu1 -14.3(3) . . . . no
C15 Mn3 P1 Mn1 -160.4(3) . . . . no
C15 Mn3 P1 Mn2 121.0(3) . . . . no
C15 Mn3 P2 Cu1 -27.42(15) . . . 6_556 no
C15 Mn3 P2 Mn2 -160.01(14) . . . . no
C15 Mn3 P2 Mn4 122.02(14) . . . . no
C15 Mn3 P4 Mn1 174.20(15) . . . . no
C15 Mn3 P4 Mn4 -108.12(15) . . . . no
C15 Mn3 C11 C12 -117.0(5) . . . . no
C15 Mn3 C12 C11 38.3(3) . . . . no
C15 Mn3 C12 C13 -80.2(3) . . . . no
C15 Mn3 C13 C12 79.3(3) . . . . no
C15 Mn3 C13 C14 -37.0(3) . . . . no
C15 Mn3 C14 C13 117.9(4) . . . . no
C15 C11 C12 Mn3 -61.7(3) . . . . no
C15 C11 C12 C13 -1.1(6) . . . . no
C16 Mn4 P2 Cu1 31.99(17) . . . 6_556 no
C16 Mn4 P2 Mn2 171.15(14) . . . . no
C16 Mn4 P2 Mn3 -110.31(14) . . . . no
C16 Mn4 P3 Mn1 129.1(3) . . . . no
C16 Mn4 P3 Mn2 -152.6(3) . . . . no
C16 Mn4 P4 Mn1 -163.37(13) . . . . no
C16 Mn4 P4 Mn3 119.03(13) . . . . no
C16 Mn4 C17 C18 117.5(4) . . . . no
C16 Mn4 C18 C17 -37.6(3) . . . . no
C16 Mn4 C18 C19 80.0(3) . . . . no
C16 Mn4 C19 C18 -80.3(3) . . . . no
C16 Mn4 C19 C20 37.7(3) . . . . no
C16 Mn4 C20 C19 -118.2(4) . . . . no
C16 C17 C18 Mn4 61.5(3) . . . . no
C16 C17 C18 C19 0.0(5) . . . . no
C17 Mn4 P2 Cu1 -1.47(17) . . . 6_556 no
C17 Mn4 P2 Mn2 137.68(15) . . . . no
C17 Mn4 P2 Mn3 -143.77(15) . . . . no
C17 Mn4 P3 Mn1 175.15(16) . . . . no
C17 Mn4 P3 Mn2 -106.46(17) . . . . no
C17 Mn4 P4 Mn1 -173.98(17) . . . . no
C17 Mn4 P4 Mn3 108.41(17) . . . . no
C17 Mn4 C16 C20 -116.4(4) . . . . no
C17 Mn4 C18 C19 117.5(4) . . . . no
C17 Mn4 C19 C18 -37.6(3) . . . . no
C17 Mn4 C19 C20 80.4(3) . . . . no
C17 Mn4 C20 C16 38.1(3) . . . . no
C17 Mn4 C20 C19 -80.1(3) . . . . no
C17 C16 C20 Mn4 -62.8(3) . . . . no
C17 C16 C20 C19 -0.9(5) . . . . no
C17 C18 C19 Mn4 61.3(3) . . . . no
C17 C18 C19 C20 -0.5(6) . . . . no
C18 Mn4 P2 Cu1 -33.61(17) . . . 6_556 no
C18 Mn4 P2 Mn2 105.55(15) . . . . no
C18 Mn4 P2 Mn3 -175.91(15) . . . . no
C18 Mn4 P3 Mn1 162.58(14) . . . . no
C18 Mn4 P3 Mn2 -119.03(14) . . . . no
C18 Mn4 P4 Mn1 -122.4(2) . . . . no
C18 Mn4 P4 Mn3 160.0(2) . . . . no
C18 Mn4 C16 C17 37.5(3) . . . . no
C18 Mn4 C16 C20 -78.9(3) . . . . no
C18 Mn4 C17 C16 -117.5(4) . . . . no
C18 Mn4 C19 C20 118.0(4) . . . . no
C18 Mn4 C20 C16 80.8(3) . . . . no
C18 Mn4 C20 C19 -37.4(3) . . . . no
C18 C19 C20 Mn4 62.0(4) . . . . no
C18 C19 C20 C16 0.9(6) . . . . no
C19 Mn4 P2 Cu1 -30.7(3) . . . 6_556 no
C19 Mn4 P2 Mn2 108.5(2) . . . . no
C19 Mn4 P2 Mn3 -173.0(2) . . . . no
C19 Mn4 P3 Mn1 125.24(15) . . . . no
C19 Mn4 P3 Mn2 -156.38(15) . . . . no
C19 Mn4 P4 Mn1 -101.47(15) . . . . no
C19 Mn4 P4 Mn3 -179.08(15) . . . . no
C19 Mn4 C16 C17 79.9(3) . . . . no
C19 Mn4 C16 C20 -36.5(3) . . . . no
C19 Mn4 C17 C16 -80.1(3) . . . . no
C19 Mn4 C17 C18 37.4(3) . . . . no
C19 Mn4 C18 C17 -117.5(4) . . . . no
C19 Mn4 C20 C16 118.2(4) . . . . no
C20 Mn4 P2 Cu1 31.7(3) . . . 6_556 no
C20 Mn4 P2 Mn2 170.8(2) . . . . no
C20 Mn4 P2 Mn3 -110.6(2) . . . . no
C20 Mn4 P3 Mn1 103.14(16) . . . . no
C20 Mn4 P3 Mn2 -178.47(16) . . . . no
C20 Mn4 P4 Mn1 -125.94(13) . . . . no
C20 Mn4 P4 Mn3 156.45(13) . . . . no
C20 Mn4 C16 C17 116.4(4) . . . . no
C20 Mn4 C17 C16 -38.4(3) . . . . no
C20 Mn4 C17 C18 79.1(3) . . . . no
C20 Mn4 C18 C17 -80.7(3) . . . . no
C20 Mn4 C18 C19 36.8(3) . . . . no
C20 Mn4 C19 C18 -118.0(4) . . . . no
C20 C16 C17 Mn4 62.6(3) . . . . no
C20 C16 C17 C18 0.5(5) . . . . no

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15 0 0 0.0230 15.0000 -0.0000 -0.0000 0.7165 -0.6512 0.0783
15 0 -3 0.0353 15.0000 -0.0000 -3.0000 0.6966 -0.6209 0.3271
-15 0 -1 0.0120 -15.0000 -0.0000 -1.0000 -0.7231 0.6613 0.0046
1 -8 -1 0.0346 1.0002 -8.0000 -1.0000 0.6873 0.6730 0.0538
2 -6 -9 0.0742 2.0000 -6.0000 -9.0000 0.5204 0.5338 0.7311
-2 -1 12 0.1103 -1.9997 -0.9999 12.0001 0.0648 0.0539 -1.0100
1 3 -11 0.1068 0.9996 2.9999 -11.0001 -0.2675 -0.1972 0.9305
13 4 -2 0.0322 12.9998 4.0000 -2.0000 0.2846 -0.8974 0.2510
-3 8 -2 0.0415 -3.0003 7.9999 -2.0001 -0.8027 -0.5559 0.1846
8 7 0 0.0329 7.9998 7.0000 -0.0000 -0.1833 -0.9654 0.0719
-11 6 1 0.0346 -11.0002 6.0000 1.0000 -1.0034 -0.0623 -0.1146

_olex2_submission_special_instructions 'No special instructions were received'

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404882'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;
;
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C27 H25 Mn5 O2 P4, C H2 Cl2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C28 H27 Cl2 Mn5 O2 P4'
_chemical_formula_weight         864.98
_chemical_compound_source        'see text'
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H27Mn5P4Cl2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 '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'
Mn Mn -0.5299 2.8052 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_symmetry_Int_Tables_number      14
_cell_length_a                   11.9099(1)
_cell_length_b                   14.8210(1)
_cell_length_c                   17.9552(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.097(1)
_cell_angle_gamma                90
_cell_volume                     3045.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6544
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      66.5629
_cell_measurement_theta_min      2.9791
_cell_special_details            
;
;
_exptl_absorpt_coefficient_mu    20.248
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.152
# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.1889
_exptl_crystal_size_mid          0.1035
_exptl_crystal_size_min          0.1005
_exptl_crystal_size_rad          ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
# number of measured reflections (redundant set)
_diffrn_reflns_number            13200
_diffrn_reflns_reduction_process 
;
;
_diffrn_reflns_theta_full        65.7239
_diffrn_reflns_theta_max         66.5629
_diffrn_reflns_theta_min         3.93
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.9864
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   65.00  101.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431  145.0000   50.0000 72

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00  106.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000 -180.0000 184

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00  109.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   38.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   68.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00   67.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega   19.00   68.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega   68.00  159.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  120.0000 182

#__ type_ start__ end____ width___ exp.time_
  8 omega   89.00  119.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   69.00  162.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 186

#__ type_ start__ end____ width___ exp.time_
 10 omega   24.00   72.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
 11 omega  -99.00  -18.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4431  125.0000   30.0000 162

#__ type_ start__ end____ width___ exp.time_
 12 omega   12.00  109.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000  -60.0000 194
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0686730000
_diffrn_orient_matrix_UB_12      0.0336963000
_diffrn_orient_matrix_UB_13      0.0809311000
_diffrn_orient_matrix_UB_21      -0.0755267000
_diffrn_orient_matrix_UB_22      -0.0599315000
_diffrn_orient_matrix_UB_23      0.0371048000
_diffrn_orient_matrix_UB_31      0.0877102000
_diffrn_orient_matrix_UB_32      -0.0780144000
_diffrn_orient_matrix_UB_33      0.0063915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
# number of observed reflections (> n sig(I))
_reflns_number_gt                4150
# number of unique reflections
_reflns_number_total             5258
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     65.72
_reflns_threshold_expression     >2σ(i)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      0.867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0572
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C2(H2), C9(H9), C21(H21), C20(H20), C1(H1), C3(H3), C10(H10),
 C12(H12), C23(H23), C7(H7), C5(H5), C16(H16), C11(H11), C6(H6), C17(H17),
 C8(H8), C24(H24), C4(H4), C15(H15), C14(H14), C18(H18), C13(H13), C19(H19),
 C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn Uani -0.04711(4) 0.16403(3) 0.87286(2) 1.000 0.0185(1) . .
Mn2 Mn Uani -0.20652(4) 0.13456(3) 0.73417(2) 1.000 0.0186(1) . .
Mn3 Mn Uani -0.00054(4) 0.04675(3) 0.76804(2) 1.000 0.0174(1) . .
Mn4 Mn Uani -0.01014(4) 0.22977(3) 0.74044(2) 1.000 0.0181(1) . .
Mn5 Mn Uani 0.31226(4) 0.16391(3) 0.89077(2) 1.000 0.0204(1) . .
P1 P Uani -0.08778(6) 0.11932(5) 0.65804(4) 1.000 0.0198(2) . .
P2 P Uani -0.15403(6) 0.26601(5) 0.79232(4) 1.000 0.0212(2) . .
P3 P Uani -0.13968(6) 0.03524(5) 0.82911(4) 1.000 0.0201(2) . .
P4 P Uani 0.11777(6) 0.15357(5) 0.83474(4) 1.000 0.0177(2) . .
O1 O Uani 0.29136(19) 0.04639(15) 1.01742(12) 1.000 0.0340(7) . .
O2 O Uani 0.2777(2) 0.33898(15) 0.95668(13) 1.000 0.0394(8) . .
C1 C Uani -0.1071(3) 0.1304(2) 0.97364(16) 1.000 0.0288(9) . .
C2 C Uani 0.0156(3) 0.1198(2) 0.99237(15) 1.000 0.0278(10) . .
C3 C Uani 0.0642(3) 0.2046(2) 0.98543(15) 1.000 0.0284(10) . .
C4 C Uani -0.0271(3) 0.2673(2) 0.96149(16) 1.000 0.0293(10) . .
C5 C Uani -0.1336(3) 0.2210(2) 0.95439(16) 1.000 0.0301(10) . .
C6 C Uani -0.3828(2) 0.1747(2) 0.73174(17) 1.000 0.0265(9) . .
C7 C Uani -0.3614(2) 0.1990(2) 0.66020(16) 1.000 0.0267(9) . .
C8 C Uani -0.3402(2) 0.1193(2) 0.62390(16) 1.000 0.0293(10) . .
C9 C Uani -0.3467(2) 0.0460(2) 0.67264(17) 1.000 0.0278(9) . .
C10 C Uani -0.3748(2) 0.0809(2) 0.73902(18) 1.000 0.0281(9) . .
C11 C Uani 0.0333(3) -0.09204(19) 0.80965(17) 1.000 0.0258(9) . .
C12 C Uani -0.0383(3) -0.09258(19) 0.73208(17) 1.000 0.0251(9) . .
C13 C Uani 0.0256(3) -0.05327(19) 0.68525(16) 1.000 0.0252(9) . .
C14 C Uani 0.1351(3) -0.02712(19) 0.73367(17) 1.000 0.0262(9) . .
C15 C Uani 0.1390(3) -0.05113(19) 0.81036(17) 1.000 0.0262(9) . .
C16 C Uani -0.0031(3) 0.2988(2) 0.63436(17) 1.000 0.0294(10) . .
C17 C Uani 0.1117(3) 0.2803(2) 0.67982(17) 1.000 0.0270(9) . .
C18 C Uani 0.1285(3) 0.32775(19) 0.75036(17) 1.000 0.0258(9) . .
C19 C Uani 0.0256(3) 0.37372(19) 0.74897(17) 1.000 0.0254(9) . .
C20 C Uani -0.0568(3) 0.3557(2) 0.67673(17) 1.000 0.0284(9) . .
C21 C Uani 0.3564(3) 0.1351(2) 0.78429(17) 1.000 0.0288(10) . .
C22 C Uani 0.4072(3) 0.0691(2) 0.84005(19) 1.000 0.0317(10) . .
C23 C Uani 0.4857(3) 0.1143(2) 0.9035(2) 1.000 0.0352(10) . .
C24 C Uani 0.4821(3) 0.2068(2) 0.88608(18) 1.000 0.0328(10) . .
C25 C Uani 0.4014(3) 0.2200(2) 0.81250(17) 1.000 0.0291(10) . .
C27 C Uani 0.2969(2) 0.0943(2) 0.96809(16) 1.000 0.0258(9) . .
C28 C Uani 0.2897(3) 0.2688(2) 0.93241(16) 1.000 0.0263(9) . .
Cl1 Cl Uani 0.11866(9) 0.09657(7) 0.54060(5) 1.000 0.0517(3) . .
Cl2 Cl Uani 0.36529(8) 0.04850(8) 0.56890(6) 1.000 0.0627(4) . .
C29 C Uani 0.2268(3) 0.0496(2) 0.50157(18) 1.000 0.0370(11) . .
H1 H Uiso -0.16090 0.08510 0.97400 1.000 0.0350 calc R
H2 H Uiso 0.05660 0.06620 1.00670 1.000 0.0330 calc R
H3 H Uiso 0.14350 0.21710 0.99510 1.000 0.0340 calc R
H4 H Uiso -0.01910 0.32830 0.95200 1.000 0.0350 calc R
H5 H Uiso -0.20800 0.24630 0.93960 1.000 0.0360 calc R
H6 H Uiso -0.39920 0.21440 0.76750 1.000 0.0320 calc R
H7 H Uiso -0.36150 0.25720 0.64090 1.000 0.0320 calc R
H8 H Uiso -0.32460 0.11550 0.57600 1.000 0.0350 calc R
H9 H Uiso -0.33470 -0.01440 0.66310 1.000 0.0330 calc R
H10 H Uiso -0.38590 0.04720 0.78010 1.000 0.0340 calc R
H11 H Uiso 0.01330 -0.11490 0.85250 1.000 0.0310 calc R
H12 H Uiso -0.11410 -0.11490 0.71510 1.000 0.0300 calc R
H13 H Uiso 0.00000 -0.04590 0.63180 1.000 0.0300 calc R
H14 H Uiso 0.19450 0.00100 0.71790 1.000 0.0310 calc R
H15 H Uiso 0.20150 -0.04130 0.85400 1.000 0.0310 calc R
H16 H Uiso -0.03730 0.27700 0.58470 1.000 0.0350 calc R
H17 H Uiso 0.16610 0.24380 0.66600 1.000 0.0320 calc R
H18 H Uiso 0.19680 0.32830 0.79100 1.000 0.0310 calc R
H19 H Uiso 0.01330 0.40970 0.78840 1.000 0.0300 calc R
H20 H Uiso -0.13290 0.37770 0.66040 1.000 0.0340 calc R
H21 H Uiso 0.30220 0.12430 0.73680 1.000 0.0350 calc R
H22 H Uiso 0.39220 0.00740 0.83610 1.000 0.0380 calc R
H23 H Uiso 0.53130 0.08730 0.94850 1.000 0.0420 calc R
H24 H Uiso 0.52530 0.25160 0.91750 1.000 0.0390 calc R
H25 H Uiso 0.38170 0.27490 0.78730 1.000 0.0350 calc R
H29A H Uiso 0.20470 -0.01160 0.48470 1.000 0.0450 calc R
H29B H Uiso 0.23050 0.08430 0.45650 1.000 0.0450 calc R


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P2 2.2307(8) . . yes
Mn1 P3 2.2351(9) . . yes
Mn1 P4 2.2570(9) . . yes
Mn1 C1 2.180(3) . . yes
Mn1 C2 2.169(3) . . yes
Mn1 C3 2.172(3) . . yes
Mn1 C4 2.173(3) . . yes
Mn1 C5 2.180(3) . . yes
Mn2 P1 2.2341(8) . . yes
Mn2 P2 2.2169(8) . . yes
Mn2 P3 2.2258(8) . . yes
Mn2 C6 2.171(3) . . yes
Mn2 C7 2.173(3) . . yes
Mn2 C8 2.181(3) . . yes
Mn2 C9 2.170(3) . . yes
Mn2 C10 2.180(3) . . yes
Mn3 P1 2.2359(8) . . yes
Mn3 P3 2.2328(9) . . yes
Mn3 P4 2.2339(8) . . yes
Mn3 C11 2.187(3) . . yes
Mn3 C12 2.173(3) . . yes
Mn3 C13 2.182(3) . . yes
Mn3 C14 2.178(3) . . yes
Mn3 C15 2.178(3) . . yes
Mn4 P1 2.2282(8) . . yes
Mn4 P2 2.2312(9) . . yes
Mn4 P4 2.2434(8) . . yes
Mn4 C16 2.184(3) . . yes
Mn4 C17 2.174(3) . . yes
Mn4 C18 2.169(3) . . yes
Mn4 C19 2.173(3) . . yes
Mn4 C20 2.179(3) . . yes
Mn5 P4 2.2603(9) . . yes
Mn5 C21 2.161(3) . . yes
Mn5 C22 2.157(3) . . yes
Mn5 C23 2.144(4) . . yes
Mn5 C24 2.144(4) . . yes
Mn5 C25 2.150(3) . . yes
Mn5 C27 1.779(3) . . yes
Mn5 C28 1.777(3) . . yes
O1 C27 1.151(4) . . yes
O2 C28 1.152(4) . . yes
C1 C2 1.415(5) . . no
C1 C5 1.401(4) . . no
C1 H1 0.9300 . . no
C2 C3 1.404(4) . . no
C2 H2 0.9300 . . no
C3 C4 1.404(5) . . no
C3 H3 0.9300 . . no
C4 C5 1.416(5) . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 C7 1.423(4) . . no
C6 C10 1.397(4) . . no
C6 H6 0.9300 . . no
C7 C8 1.405(4) . . no
C7 H7 0.9300 . . no
C8 C9 1.411(4) . . no
C8 H8 0.9300 . . no
C9 C10 1.422(4) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 C12 1.417(4) . . no
C11 C15 1.394(5) . . no
C11 H11 0.9300 . . no
C12 C13 1.407(5) . . no
C12 H12 0.9300 . . no
C13 C14 1.406(5) . . no
C13 H13 0.9300 . . no
C14 C15 1.411(4) . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 C17 1.411(5) . . no
C16 C20 1.403(5) . . no
C16 H16 0.9300 . . no
C17 C18 1.414(4) . . no
C17 H17 0.9300 . . no
C18 C19 1.396(5) . . no
C18 H18 0.9300 . . no
C19 C20 1.418(4) . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C21 C22 1.411(4) . . no
C21 C25 1.406(4) . . no
C21 H21 0.9300 . . no
C22 C23 1.425(5) . . no
C22 H22 0.9300 . . no
C23 C24 1.404(4) . . no
C23 H23 0.9300 . . no
C24 C25 1.415(4) . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
Cl1 C29 1.771(4) . . yes
Cl2 C29 1.754(4) . . yes
C29 H29A 0.9700 . . no
C29 H29B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Mn1 P3 102.33(3) . . . yes
P2 Mn1 P4 103.78(3) . . . yes
P2 Mn1 C1 115.69(9) . . . yes
P2 Mn1 C2 145.52(9) . . . yes
P2 Mn1 C3 120.47(8) . . . yes
P2 Mn1 C4 85.67(8) . . . yes
P2 Mn1 C5 83.21(8) . . . yes
P3 Mn1 P4 102.75(3) . . . yes
P3 Mn1 C1 81.56(8) . . . yes
P3 Mn1 C2 95.20(8) . . . yes
P3 Mn1 C3 132.67(8) . . . yes
P3 Mn1 C4 143.34(9) . . . yes
P3 Mn1 C5 106.73(9) . . . yes
P4 Mn1 C1 138.52(9) . . . yes
P4 Mn1 C2 100.92(10) . . . yes
P4 Mn1 C3 86.75(10) . . . yes
P4 Mn1 C4 110.03(10) . . . yes
P4 Mn1 C5 147.46(9) . . . yes
C1 Mn1 C2 37.97(13) . . . yes
C1 Mn1 C3 63.05(12) . . . yes
C1 Mn1 C4 63.11(11) . . . yes
C1 Mn1 C5 37.48(11) . . . yes
C2 Mn1 C3 37.73(11) . . . yes
C2 Mn1 C4 63.29(11) . . . yes
C2 Mn1 C5 63.25(12) . . . yes
C3 Mn1 C4 37.71(12) . . . yes
C3 Mn1 C5 63.13(13) . . . yes
C4 Mn1 C5 37.98(13) . . . yes
P1 Mn2 P2 103.49(3) . . . yes
P1 Mn2 P3 104.42(3) . . . yes
P1 Mn2 C6 142.01(8) . . . yes
P1 Mn2 C7 104.16(7) . . . yes
P1 Mn2 C8 81.99(7) . . . yes
P1 Mn2 C9 98.95(8) . . . yes
P1 Mn2 C10 137.09(8) . . . yes
P2 Mn2 P3 103.08(3) . . . yes
P2 Mn2 C6 85.04(8) . . . yes
P2 Mn2 C7 88.99(8) . . . yes
P2 Mn2 C8 123.93(8) . . . yes
P2 Mn2 C9 148.01(8) . . . yes
P2 Mn2 C10 116.36(8) . . . yes
P3 Mn2 C6 109.58(8) . . . yes
P3 Mn2 C7 145.25(8) . . . yes
P3 Mn2 C8 129.99(8) . . . yes
P3 Mn2 C9 92.94(8) . . . yes
P3 Mn2 C10 82.28(8) . . . yes
C6 Mn2 C7 38.26(10) . . . yes
C6 Mn2 C8 63.37(10) . . . yes
C6 Mn2 C9 63.40(11) . . . yes
C6 Mn2 C10 37.46(11) . . . yes
C7 Mn2 C8 37.66(11) . . . yes
C7 Mn2 C9 63.36(11) . . . yes
C7 Mn2 C10 63.30(11) . . . yes
C8 Mn2 C9 37.83(11) . . . yes
C8 Mn2 C10 63.30(11) . . . yes
C9 Mn2 C10 38.15(11) . . . yes
P1 Mn3 P3 104.13(3) . . . yes
P1 Mn3 P4 101.67(3) . . . yes
P1 Mn3 C11 138.64(8) . . . yes
P1 Mn3 C12 100.80(8) . . . yes
P1 Mn3 C13 81.03(8) . . . yes
P1 Mn3 C14 101.02(8) . . . yes
P1 Mn3 C15 138.71(9) . . . yes
P3 Mn3 P4 103.57(3) . . . yes
P3 Mn3 C11 81.49(10) . . . yes
P3 Mn3 C12 87.29(10) . . . yes
P3 Mn3 C13 123.24(9) . . . yes
P3 Mn3 C14 144.16(8) . . . yes
P3 Mn3 C15 112.10(9) . . . yes
P4 Mn3 C11 117.02(9) . . . yes
P4 Mn3 C12 151.71(9) . . . yes
P4 Mn3 C13 131.21(10) . . . yes
P4 Mn3 C14 95.80(9) . . . yes
P4 Mn3 C15 88.75(8) . . . yes
C11 Mn3 C12 37.93(11) . . . yes
C11 Mn3 C13 63.01(11) . . . yes
C11 Mn3 C14 62.81(12) . . . yes
C11 Mn3 C15 37.25(13) . . . yes
C12 Mn3 C13 37.71(12) . . . yes
C12 Mn3 C14 63.05(13) . . . yes
C12 Mn3 C15 62.98(12) . . . yes
C13 Mn3 C14 37.64(12) . . . yes
C13 Mn3 C15 63.00(11) . . . yes
C14 Mn3 C15 37.79(11) . . . yes
P1 Mn4 P2 103.22(3) . . . yes
P1 Mn4 P4 101.61(3) . . . yes
P1 Mn4 C16 82.78(8) . . . yes
P1 Mn4 C17 97.61(8) . . . yes
P1 Mn4 C18 135.46(9) . . . yes
P1 Mn4 C19 143.64(8) . . . yes
P1 Mn4 C20 106.39(8) . . . yes
P2 Mn4 P4 104.21(3) . . . yes
P2 Mn4 C16 118.10(10) . . . yes
P2 Mn4 C17 145.34(9) . . . yes
P2 Mn4 C18 117.38(9) . . . yes
P2 Mn4 C19 83.82(10) . . . yes
P2 Mn4 C20 84.23(10) . . . yes
P4 Mn4 C16 135.38(10) . . . yes
P4 Mn4 C17 98.25(9) . . . yes
P4 Mn4 C18 86.15(8) . . . yes
P4 Mn4 C19 111.25(9) . . . yes
P4 Mn4 C20 148.04(9) . . . yes
C16 Mn4 C17 37.79(13) . . . yes
C16 Mn4 C18 62.97(12) . . . yes
C16 Mn4 C19 63.09(11) . . . yes
C16 Mn4 C20 37.52(12) . . . yes
C17 Mn4 C18 37.99(11) . . . yes
C17 Mn4 C19 63.39(12) . . . yes
C17 Mn4 C20 63.30(13) . . . yes
C18 Mn4 C19 37.52(13) . . . yes
C18 Mn4 C20 63.07(12) . . . yes
C19 Mn4 C20 38.04(11) . . . yes
P4 Mn5 C21 93.64(10) . . . yes
P4 Mn5 C22 111.12(10) . . . yes
P4 Mn5 C23 149.57(9) . . . yes
P4 Mn5 C24 149.79(9) . . . yes
P4 Mn5 C25 111.48(9) . . . yes
P4 Mn5 C27 89.63(9) . . . yes
P4 Mn5 C28 89.47(12) . . . yes
C21 Mn5 C22 38.13(12) . . . yes
C21 Mn5 C23 64.10(13) . . . yes
C21 Mn5 C24 63.92(12) . . . yes
C21 Mn5 C25 38.07(11) . . . yes
C21 Mn5 C27 132.73(12) . . . yes
C21 Mn5 C28 130.32(13) . . . yes
C22 Mn5 C23 38.69(13) . . . yes
C22 Mn5 C24 64.27(12) . . . yes
C22 Mn5 C25 64.16(12) . . . yes
C22 Mn5 C27 97.53(12) . . . yes
C22 Mn5 C28 154.87(15) . . . yes
C23 Mn5 C24 38.23(12) . . . yes
C23 Mn5 C25 64.31(13) . . . yes
C23 Mn5 C27 91.28(12) . . . yes
C23 Mn5 C28 120.57(14) . . . yes
C24 Mn5 C25 38.49(12) . . . yes
C24 Mn5 C27 120.31(12) . . . yes
C24 Mn5 C28 90.66(14) . . . yes
C25 Mn5 C27 155.59(12) . . . yes
C25 Mn5 C28 95.53(13) . . . yes
C27 Mn5 C28 96.82(13) . . . yes
Mn2 P1 Mn3 74.11(3) . . . yes
Mn2 P1 Mn4 74.69(3) . . . yes
Mn3 P1 Mn4 76.19(3) . . . yes
Mn1 P2 Mn2 75.26(3) . . . yes
Mn1 P2 Mn4 74.99(3) . . . yes
Mn2 P2 Mn4 74.98(3) . . . yes
Mn1 P3 Mn2 75.00(3) . . . yes
Mn1 P3 Mn3 75.31(3) . . . yes
Mn2 P3 Mn3 74.33(3) . . . yes
Mn1 P4 Mn3 74.86(3) . . . yes
Mn1 P4 Mn4 74.24(3) . . . yes
Mn1 P4 Mn5 136.95(4) . . . yes
Mn3 P4 Mn4 75.92(3) . . . yes
Mn3 P4 Mn5 134.66(4) . . . yes
Mn4 P4 Mn5 134.38(4) . . . yes
Mn1 C1 C2 70.60(17) . . . yes
Mn1 C1 C5 71.29(18) . . . yes
Mn1 C1 H1 124.00 . . . no
C2 C1 C5 108.2(3) . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mn1 C2 C1 71.43(16) . . . yes
Mn1 C2 C3 71.27(16) . . . yes
Mn1 C2 H2 123.00 . . . no
C1 C2 C3 107.7(3) . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mn1 C3 C2 71.00(16) . . . yes
Mn1 C3 C4 71.17(17) . . . yes
Mn1 C3 H3 124.00 . . . no
C2 C3 C4 108.4(3) . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mn1 C4 C3 71.12(17) . . . yes
Mn1 C4 C5 71.29(17) . . . yes
Mn1 C4 H4 123.00 . . . no
C3 C4 C5 107.8(3) . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Mn1 C5 C1 71.24(18) . . . yes
Mn1 C5 C4 70.73(18) . . . yes
Mn1 C5 H5 124.00 . . . no
C1 C5 C4 107.9(3) . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mn2 C6 C7 70.93(15) . . . yes
Mn2 C6 C10 71.64(15) . . . yes
Mn2 C6 H6 123.00 . . . no
C7 C6 C10 108.2(3) . . . no
C7 C6 H6 126.00 . . . no
C10 C6 H6 126.00 . . . no
Mn2 C7 C6 70.81(15) . . . yes
Mn2 C7 C8 71.50(16) . . . yes
Mn2 C7 H7 123.00 . . . no
C6 C7 C8 107.8(3) . . . no
C6 C7 H7 126.00 . . . no
C8 C7 H7 126.00 . . . no
Mn2 C8 C7 70.83(16) . . . yes
Mn2 C8 C9 70.64(16) . . . yes
Mn2 C8 H8 124.00 . . . no
C7 C8 C9 108.2(2) . . . no
C7 C8 H8 126.00 . . . no
C9 C8 H8 126.00 . . . no
Mn2 C9 C8 71.53(16) . . . yes
Mn2 C9 C10 71.33(16) . . . yes
Mn2 C9 H9 123.00 . . . no
C8 C9 C10 107.8(3) . . . no
C8 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
Mn2 C10 C6 70.91(15) . . . yes
Mn2 C10 C9 70.52(15) . . . yes
Mn2 C10 H10 124.00 . . . no
C6 C10 C9 108.0(3) . . . no
C6 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
Mn3 C11 C12 70.49(16) . . . yes
Mn3 C11 C15 71.01(17) . . . yes
Mn3 C11 H11 124.00 . . . no
C12 C11 C15 107.9(3) . . . no
C12 C11 H11 126.00 . . . no
C15 C11 H11 126.00 . . . no
Mn3 C12 C11 71.58(16) . . . yes
Mn3 C12 C13 71.49(17) . . . yes
Mn3 C12 H12 123.00 . . . no
C11 C12 C13 107.9(3) . . . no
C11 C12 H12 126.00 . . . no
C13 C12 H12 126.00 . . . no
Mn3 C13 C12 70.81(17) . . . yes
Mn3 C13 C14 71.01(17) . . . yes
Mn3 C13 H13 124.00 . . . no
C12 C13 C14 107.9(3) . . . no
C12 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
Mn3 C14 C13 71.35(19) . . . yes
Mn3 C14 C15 71.12(19) . . . yes
Mn3 C14 H14 123.00 . . . no
C13 C14 C15 107.9(3) . . . no
C13 C14 H14 126.00 . . . no
C15 C14 H14 126.00 . . . no
Mn3 C15 C11 71.75(19) . . . yes
Mn3 C15 C14 71.09(19) . . . yes
Mn3 C15 H15 123.00 . . . no
C11 C15 C14 108.4(3) . . . no
C11 C15 H15 126.00 . . . no
C14 C15 H15 126.00 . . . no
Mn4 C16 C17 70.73(18) . . . yes
Mn4 C16 C20 71.05(17) . . . yes
Mn4 C16 H16 124.00 . . . no
C17 C16 C20 108.5(3) . . . no
C17 C16 H16 126.00 . . . no
C20 C16 H16 126.00 . . . no
Mn4 C17 C16 71.5(2) . . . yes
Mn4 C17 C18 70.80(19) . . . yes
Mn4 C17 H17 123.00 . . . no
C16 C17 C18 107.2(3) . . . no
C16 C17 H17 126.00 . . . no
C18 C17 H17 126.00 . . . no
Mn4 C18 C17 71.21(19) . . . yes
Mn4 C18 C19 71.39(19) . . . yes
Mn4 C18 H18 123.00 . . . no
C17 C18 C19 108.7(3) . . . no
C17 C18 H18 126.00 . . . no
C19 C18 H18 126.00 . . . no
Mn4 C19 C18 71.09(17) . . . yes
Mn4 C19 C20 71.23(17) . . . yes
Mn4 C19 H19 123.00 . . . no
C18 C19 C20 107.8(3) . . . no
C18 C19 H19 126.00 . . . no
C20 C19 H19 126.00 . . . no
Mn4 C20 C16 71.43(17) . . . yes
Mn4 C20 C19 70.74(17) . . . yes
Mn4 C20 H20 123.00 . . . no
C16 C20 C19 107.8(3) . . . no
C16 C20 H20 126.00 . . . no
C19 C20 H20 126.00 . . . no
Mn5 C21 C22 70.78(18) . . . yes
Mn5 C21 C25 70.51(18) . . . yes
Mn5 C21 H21 125.00 . . . no
C22 C21 C25 108.6(3) . . . no
C22 C21 H21 126.00 . . . no
C25 C21 H21 126.00 . . . no
Mn5 C22 C21 71.10(19) . . . yes
Mn5 C22 C23 70.17(19) . . . yes
Mn5 C22 H22 124.00 . . . no
C21 C22 C23 107.4(3) . . . no
C21 C22 H22 126.00 . . . no
C23 C22 H22 126.00 . . . no
Mn5 C23 C22 71.2(2) . . . yes
Mn5 C23 C24 70.9(2) . . . yes
Mn5 C23 H23 124.00 . . . no
C22 C23 C24 108.0(3) . . . no
C22 C23 H23 126.00 . . . no
C24 C23 H23 126.00 . . . no
Mn5 C24 C23 70.9(2) . . . yes
Mn5 C24 C25 71.0(2) . . . yes
Mn5 C24 H24 124.00 . . . no
C23 C24 C25 108.3(3) . . . no
C23 C24 H24 126.00 . . . no
C25 C24 H24 126.00 . . . no
Mn5 C25 C21 71.42(19) . . . yes
Mn5 C25 C24 70.55(19) . . . yes
Mn5 C25 H25 124.00 . . . no
C21 C25 C24 107.8(3) . . . no
C21 C25 H25 126.00 . . . no
C24 C25 H25 126.00 . . . no
Mn5 C27 O1 176.5(2) . . . yes
Mn5 C28 O2 176.4(3) . . . yes
Cl1 C29 Cl2 112.28(17) . . . yes
Cl1 C29 H29A 109.00 . . . no
Cl1 C29 H29B 109.00 . . . no
Cl2 C29 H29A 109.00 . . . no
Cl2 C29 H29B 109.00 . . . no
H29A C29 H29B 108.00 . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Mn5 H3 3.2000 . . no
Mn5 H15 3.3100 . . no
Mn5 H18 3.1100 . . no
P1 Mn1 3.8099(8) . . no
P1 P2 3.4953(10) . . no
P1 P3 3.5246(10) . . no
P1 P4 3.4655(10) . . no
P1 C7 3.477(3) . . no
P1 C8 2.897(3) . . no
P1 C9 3.348(3) . . no
P1 C12 3.398(3) . . no
P1 C13 2.870(3) . . no
P1 C14 3.406(3) . . no
P1 C16 2.918(3) . . no
P1 C17 3.313(3) . . no
P1 C20 3.529(3) . . no
P1 Cl1 3.6715(13) . . no
P1 H8 2.8000 . . no
P1 H13 2.7500 . . no
P1 H16 2.8300 . . no
P1 H29A 3.0100 . 3_556 no
P2 Mn3 3.8124(9) . . no
P2 P1 3.4953(10) . . no
P2 P3 3.4787(10) . . no
P2 P4 3.5311(10) . . no
P2 C4 2.994(3) . . no
P2 C5 2.929(3) . . no
P2 C6 2.966(3) . . no
P2 C7 3.077(3) . . no
P2 C19 2.942(3) . . no
P2 C20 2.958(3) . . no
P2 H4 3.0200 . . no
P2 H5 2.9000 . . no
P2 H6 2.9300 . . no
P2 H7 3.1300 . . no
P2 H19 2.9300 . . no
P2 H20 2.9600 . . no
P3 Mn4 3.8196(9) . . no
P3 P1 3.5246(10) . . no
P3 P2 3.4787(10) . . no
P3 P4 3.5094(10) . . no
P3 C1 2.884(3) . . no
P3 C2 3.252(3) . . no
P3 C5 3.543(3) . . no
P3 C6 3.593(3) . . no
P3 C9 3.187(3) . . no
P3 C10 2.899(3) . . no
P3 C11 2.885(3) . . no
P3 C12 3.041(3) . . no
P3 C15 3.659(4) . . no
P3 H1 2.7800 . . no
P3 H10 2.8200 . . no
P3 H11 2.8300 . . no
P3 H12 3.1000 . . no
P4 Mn2 3.7934(9) . . no
P4 P1 3.4655(10) . . no
P4 P2 3.5311(10) . . no
P4 P3 3.5094(10) . . no
P4 C2 3.413(3) . . no
P4 C3 3.043(3) . . no
P4 C4 3.630(3) . . no
P4 C14 3.273(3) . . no
P4 C15 3.086(3) . . no
P4 C17 3.341(3) . . no
P4 C18 3.014(3) . . no
P4 C19 3.645(3) . . no
P4 C21 3.225(4) . . no
P4 C22 3.644(4) . . no
P4 C25 3.645(4) . . no
P4 C27 2.868(3) . . no
P4 C28 2.863(3) . . no
P4 H3 2.9600 . . no
P4 H15 3.0400 . . no
P4 H18 2.9400 . . no
O1 C2 3.370(4) . . no
O1 C20 3.270(4) . 4_555 no
O1 H1 2.5200 . 3_557 no
O1 H2 2.7600 . . no
O1 H20 2.7200 . 4_555 no
O1 H23 2.8400 . 3_657 no
O2 C3 3.380(4) . . no
O2 C29 3.214(4) . 2_556 no
O2 H3 2.6300 . . no
O2 H8 2.8200 . 4_555 no
O2 H18 2.8700 . . no
O2 H29A 2.4400 . 2_556 no
C1 P3 2.884(3) . . no
C1 C3 2.275(5) . . no
C1 C4 2.278(4) . . no
C1 H2 2.1000 . . no
C1 H2 2.9800 . 3_557 no
C1 H5 2.0900 . . no
C1 H11 3.0200 . 3_557 no
C2 P3 3.252(3) . . no
C2 P4 3.413(3) . . no
C2 O1 3.370(4) . . no
C2 C2 3.589(4) . 3_557 no
C2 C4 2.278(4) . . no
C2 C5 2.280(5) . . no
C2 C27 3.517(4) . . no
C2 H1 2.1000 . . no
C2 H2 2.8900 . 3_557 no
C2 H3 2.0900 . . no
C2 H11 2.9000 . 3_557 no
C3 Mn5 3.843(3) . . no
C3 P4 3.043(3) . . no
C3 O2 3.380(4) . . no
C3 C1 2.275(5) . . no
C3 C5 2.278(5) . . no
C3 C7 3.336(4) . 4_555 no
C3 C8 3.567(4) . 4_555 no
C3 C27 3.306(4) . . no
C3 C28 3.232(5) . . no
C3 H2 2.0900 . . no
C3 H4 2.0900 . . no
C3 H7 2.7400 . 4_555 no
C4 P2 2.994(3) . . no
C4 P4 3.630(3) . . no
C4 C1 2.278(4) . . no
C4 C2 2.278(4) . . no
C4 C8 3.561(4) . 4_555 no
C4 H3 2.0900 . . no
C4 H5 2.1000 . . no
C5 Mn2 4.016(3) . . no
C5 P2 2.929(3) . . no
C5 P3 3.543(3) . . no
C5 C2 2.280(5) . . no
C5 C3 2.278(5) . . no
C5 H1 2.0900 . . no
C5 H4 2.1000 . . no
C6 P2 2.966(3) . . no
C6 P3 3.593(3) . . no
C6 C8 2.286(4) . . no
C6 C9 2.281(4) . . no
C6 C21 3.537(4) . 1_455 no
C6 C25 3.351(4) . 1_455 no
C6 H7 2.1100 . . no
C6 H10 2.0800 . . no
C7 P1 3.477(3) . . no
C7 P2 3.077(3) . . no
C7 C3 3.336(4) . 4_454 no
C7 C9 2.281(4) . . no
C7 C10 2.284(4) . . no
C7 H6 2.1100 . . no
C7 H8 2.0900 . . no
C8 P1 2.897(3) . . no
C8 C3 3.567(4) . 4_454 no
C8 C4 3.561(4) . 4_454 no
C8 C6 2.286(4) . . no
C8 C10 2.289(4) . . no
C8 Cl2 3.530(3) . 1_455 no
C8 H7 2.0900 . . no
C8 H9 2.1000 . . no
C9 Mn3 4.002(3) . . no
C9 P1 3.348(3) . . no
C9 P3 3.187(3) . . no
C9 C6 2.281(4) . . no
C9 C7 2.281(4) . . no
C9 Cl2 3.420(3) . 1_455 no
C9 H8 2.1000 . . no
C9 H10 2.1100 . . no
C9 H19 3.0500 . 2_446 no
C10 P3 2.899(3) . . no
C10 C7 2.284(4) . . no
C10 C8 2.289(4) . . no
C10 C19 3.594(4) . 2_446 no
C10 C22 3.560(4) . 1_455 no
C10 H6 2.0800 . . no
C10 H9 2.1100 . . no
C10 H19 2.9900 . 2_446 no
C11 P3 2.885(3) . . no
C11 C13 2.283(4) . . no
C11 C14 2.275(5) . . no
C11 H12 2.1000 . . no
C11 H15 2.0800 . . no
C11 H25 2.9900 . 2_546 no
C12 Mn2 3.923(3) . . no
C12 P1 3.398(3) . . no
C12 P3 3.041(3) . . no
C12 C14 2.275(5) . . no
C12 C15 2.273(5) . . no
C12 C25 3.426(4) . 2_546 no
C12 H6 2.9600 . 2_446 no
C12 H11 2.1000 . . no
C12 H13 2.0900 . . no
C12 H25 2.8000 . 2_546 no
C13 P1 2.870(3) . . no
C13 C11 2.283(4) . . no
C13 C15 2.278(4) . . no
C13 C25 3.468(4) . 2_546 no
C13 H12 2.0900 . . no
C13 H14 2.0900 . . no
C13 H25 2.7700 . 2_546 no
C14 P1 3.406(3) . . no
C14 P4 3.273(3) . . no
C14 C11 2.275(5) . . no
C14 C12 2.275(5) . . no
C14 C18 3.491(5) . 2_546 no
C14 C21 3.496(5) . . no
C14 C22 3.571(5) . . no
C14 H13 2.0900 . . no
C14 H15 2.1000 . . no
C14 H18 3.0500 . 2_546 no
C14 H21 2.9900 . . no
C14 H25 2.9600 . 2_546 no
C15 Mn5 3.853(3) . . no
C15 P3 3.659(4) . . no
C15 P4 3.086(3) . . no
C15 C12 2.273(5) . . no
C15 C13 2.278(4) . . no
C15 C22 3.566(5) . . no
C15 H11 2.0800 . . no
C15 H14 2.1000 . . no
C15 H22 3.0500 . . no
C15 H25 3.0900 . 2_546 no
C16 P1 2.918(3) . . no
C16 C18 2.273(4) . . no
C16 C19 2.279(4) . . no
C16 H17 2.1000 . . no
C16 H20 2.0900 . . no
C17 P1 3.313(3) . . no
C17 P4 3.341(3) . . no
C17 C19 2.284(5) . . no
C17 C20 2.284(5) . . no
C17 H16 2.0900 . . no
C17 H18 2.1000 . . no
C18 Mn5 3.739(3) . . no
C18 P4 3.014(3) . . no
C18 C14 3.491(5) . 2_556 no
C18 C16 2.273(4) . . no
C18 C20 2.274(5) . . no
C18 C25 3.514(5) . . no
C18 C28 3.414(4) . . no
C18 H17 2.1000 . . no
C18 H19 2.0800 . . no
C18 H22 3.0600 . 2_556 no
C18 H25 3.0100 . . no
C19 P2 2.942(3) . . no
C19 P4 3.645(3) . . no
C19 C10 3.594(4) . 2_456 no
C19 C16 2.279(4) . . no
C19 C17 2.284(5) . . no
C19 C22 3.506(4) . 2_556 no
C19 H10 3.0300 . 2_456 no
C19 H18 2.0800 . . no
C19 H20 2.1100 . . no
C19 H22 2.8400 . 2_556 no
C20 Mn2 4.001(3) . . no
C20 P1 3.529(3) . . no
C20 P2 2.958(3) . . no
C20 O1 3.270(4) . 4_454 no
C20 C17 2.284(5) . . no
C20 C18 2.274(5) . . no
C20 H10 3.0700 . 2_456 no
C20 H16 2.0900 . . no
C20 H19 2.1000 . . no
C20 H22 3.0300 . 2_556 no
C21 P4 3.225(4) . . no
C21 C6 3.537(4) . 1_655 no
C21 C14 3.496(5) . . no
C21 C23 2.285(5) . . no
C21 C24 2.279(4) . . no
C21 C28 3.578(4) . . no
C21 H14 2.8000 . . no
C21 H17 3.0900 . . no
C21 H22 2.1000 . . no
C21 H25 2.0900 . . no
C22 P4 3.644(4) . . no
C22 C10 3.560(4) . 1_655 no
C22 C14 3.571(5) . . no
C22 C15 3.566(5) . . no
C22 C19 3.506(4) . 2_546 no
C22 C24 2.288(4) . . no
C22 C25 2.287(4) . . no
C22 C27 2.971(4) . . no
C22 H10 2.9700 . 1_655 no
C22 H14 3.0300 . . no
C22 H15 3.0100 . . no
C22 H21 2.0900 . . no
C22 H23 2.1100 . . no
C23 C21 2.285(5) . . no
C23 C25 2.285(4) . . no
C23 C27 2.817(4) . . no
C23 C28 3.411(5) . . no
C23 H22 2.1100 . . no
C23 H24 2.0900 . . no
C24 C21 2.279(4) . . no
C24 C22 2.288(4) . . no
C24 C27 3.408(4) . . no
C24 C28 2.801(5) . . no
C24 H6 2.8700 . 1_655 no
C24 H23 2.0900 . . no
C24 H25 2.1000 . . no
C25 P4 3.645(4) . . no
C25 C6 3.351(4) . 1_655 no
C25 C12 3.426(4) . 2_556 no
C25 C13 3.468(4) . 2_556 no
C25 C18 3.514(5) . . no
C25 C22 2.287(4) . . no
C25 C23 2.285(4) . . no
C25 C28 2.918(5) . . no
C25 H6 2.7100 . 1_655 no
C25 H18 2.8500 . . no
C25 H21 2.0900 . . no
C25 H24 2.1000 . . no
C27 P4 2.868(3) . . no
C27 C2 3.517(4) . . no
C27 C3 3.306(4) . . no
C27 C22 2.971(4) . . no
C27 C23 2.817(4) . . no
C27 C24 3.408(4) . . no
C27 C28 2.660(4) . . no
C27 H3 2.7200 . . no
C27 H15 2.8700 . . no
C27 H23 2.9100 . . no
C28 P4 2.863(3) . . no
C28 C3 3.232(5) . . no
C28 C18 3.414(4) . . no
C28 C21 3.578(4) . . no
C28 C23 3.411(5) . . no
C28 C24 2.801(5) . . no
C28 C25 2.918(5) . . no
C28 C27 2.660(4) . . no
C28 H3 2.4400 . . no
C28 H16 3.0100 . 4_555 no
C28 H18 2.6300 . . no
C28 H24 2.9000 . . no
C28 H25 3.1000 . . no
Cl1 P1 3.6715(13) . . no
Cl1 H13 3.1200 . 3_556 no
Cl1 H17 3.0700 . . no
Cl1 H24 3.1300 . 4_454 no
Cl2 C8 3.530(3) . 1_655 no
Cl2 C9 3.420(3) . 1_655 no
C29 O2 3.214(4) . 2_546 no
C29 H13 3.0700 . 3_556 no
H1 O1 2.5200 . 3_557 no
H1 H2 2.5400 . 3_557 no
H2 O1 2.7600 . . no
H2 C1 2.9800 . 3_557 no
H2 C2 2.8900 . 3_557 no
H2 H1 2.5400 . 3_557 no
H2 H2 2.3600 . 3_557 no
H3 Mn5 3.2000 . . no
H3 O2 2.6300 . . no
H3 C27 2.7200 . . no
H3 C28 2.4400 . . no
H6 C12 2.9600 . 2_456 no
H6 C24 2.8700 . 1_455 no
H6 C25 2.7100 . 1_455 no
H6 H12 2.5500 . 2_456 no
H7 C3 2.7400 . 4_454 no
H8 O2 2.8200 . 4_454 no
H8 H29A 2.5400 . 3_556 no
H10 C19 3.0300 . 2_446 no
H10 C20 3.0700 . 2_446 no
H10 C22 2.9700 . 1_455 no
H11 C1 3.0200 . 3_557 no
H11 C2 2.9000 . 3_557 no
H12 H6 2.5500 . 2_446 no
H13 Cl1 3.1200 . 3_556 no
H13 C29 3.0700 . 3_556 no
H14 C21 2.8000 . . no
H14 C22 3.0300 . . no
H14 H21 2.2000 . . no
H15 Mn5 3.3100 . . no
H15 C22 3.0100 . . no
H15 C27 2.8700 . . no
H15 H22 2.4900 . . no
H16 C28 3.0100 . 4_454 no
H17 C21 3.0900 . . no
H17 Cl1 3.0700 . . no
H17 H21 2.5000 . . no
H18 Mn5 3.1100 . . no
H18 O2 2.8700 . . no
H18 C14 3.0500 . 2_556 no
H18 C25 2.8500 . . no
H18 C28 2.6300 . . no
H18 H25 2.3600 . . no
H19 C9 3.0500 . 2_456 no
H19 C10 2.9900 . 2_456 no
H20 O1 2.7200 . 4_454 no
H21 C14 2.9900 . . no
H21 H14 2.2000 . . no
H21 H17 2.5000 . . no
H22 C15 3.0500 . . no
H22 C18 3.0600 . 2_546 no
H22 C19 2.8400 . 2_546 no
H22 C20 3.0300 . 2_546 no
H22 H15 2.4900 . . no
H23 O1 2.8400 . 3_657 no
H24 Cl1 3.1300 . 4_555 no
H25 C11 2.9900 . 2_556 no
H25 C12 2.8000 . 2_556 no
H25 C13 2.7700 . 2_556 no
H25 C14 2.9600 . 2_556 no
H25 C15 3.0900 . 2_556 no
H25 C18 3.0100 . . no
H25 H18 2.3600 . . no
H29A P1 3.0100 . 3_556 no
H29A O2 2.4400 . 2_546 no
H29A H8 2.5400 . 3_556 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O1 0.9300 2.5200 3.450(4) 175.00 3_557 yes
C29 H29A O2 0.9700 2.4400 3.214(4) 137.00 2_546 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 C1 C2 C3 62.44(19) . . . . no
Mn1 C1 C5 C4 -61.6(2) . . . . no
Mn1 C2 C3 C4 61.7(2) . . . . no
Mn1 C3 C4 C5 62.3(2) . . . . no
Mn1 C4 C5 C1 61.9(2) . . . . no
Mn2 C6 C7 C8 62.31(18) . . . . no
Mn2 C6 C10 C9 -61.08(18) . . . . no
Mn2 C7 C8 C9 61.09(18) . . . . no
Mn2 C8 C9 C10 62.48(19) . . . . no
Mn2 C9 C10 C6 61.32(19) . . . . no
Mn3 C11 C12 C13 62.7(2) . . . . no
Mn3 C11 C15 C14 -62.0(2) . . . . no
Mn3 C12 C13 C14 61.7(2) . . . . no
Mn3 C13 C14 C15 62.1(2) . . . . no
Mn3 C14 C15 C11 62.4(2) . . . . no
Mn4 C16 C17 C18 -62.2(2) . . . . no
Mn4 C16 C20 C19 61.8(2) . . . . no
Mn4 C17 C18 C19 -61.9(2) . . . . no
Mn4 C18 C19 C20 -62.1(2) . . . . no
Mn4 C19 C20 C16 -62.2(2) . . . . no
Mn5 C21 C22 C23 -61.1(2) . . . . no
Mn5 C21 C25 C24 61.5(2) . . . . no
Mn5 C22 C23 C24 -61.7(3) . . . . no
Mn5 C23 C24 C25 -61.4(3) . . . . no
Mn5 C24 C25 C21 -62.1(2) . . . . no
P1 Mn2 P2 Mn1 -92.63(3) . . . . no
P1 Mn2 P2 Mn4 -14.55(3) . . . . no
P1 Mn2 P3 Mn1 91.94(3) . . . . no
P1 Mn2 P3 Mn3 13.33(3) . . . . no
P1 Mn2 C6 C7 -11.0(2) . . . . no
P1 Mn2 C6 C10 106.57(19) . . . . no
P1 Mn2 C7 C6 173.08(15) . . . . no
P1 Mn2 C7 C8 55.81(16) . . . . no
P1 Mn2 C8 C7 -125.91(15) . . . . no
P1 Mn2 C8 C9 115.93(15) . . . . no
P1 Mn2 C9 C8 -64.36(15) . . . . no
P1 Mn2 C9 C10 178.67(15) . . . . no
P1 Mn2 C10 C6 -119.95(16) . . . . no
P1 Mn2 C10 C9 -1.9(2) . . . . no
P1 Mn3 P3 Mn1 -91.51(3) . . . . no
P1 Mn3 P3 Mn2 -13.30(3) . . . . no
P1 Mn3 P4 Mn1 93.48(3) . . . . no
P1 Mn3 P4 Mn4 16.32(3) . . . . no
P1 Mn3 P4 Mn5 -123.68(5) . . . . no
P1 Mn3 C11 C12 -5.2(3) . . . . no
P1 Mn3 C11 C15 112.63(18) . . . . no
P1 Mn3 C12 C11 176.51(19) . . . . no
P1 Mn3 C12 C13 59.58(19) . . . . no
P1 Mn3 C13 C12 -120.96(19) . . . . no
P1 Mn3 C13 C14 121.42(17) . . . . no
P1 Mn3 C14 C13 -59.18(17) . . . . no
P1 Mn3 C14 C15 -176.49(16) . . . . no
P1 Mn3 C15 C11 -112.44(18) . . . . no
P1 Mn3 C15 C14 5.2(2) . . . . no
P1 Mn4 P2 Mn1 92.99(3) . . . . no
P1 Mn4 P2 Mn2 14.57(3) . . . . no
P1 Mn4 P4 Mn1 -94.30(3) . . . . no
P1 Mn4 P4 Mn3 -16.37(3) . . . . no
P1 Mn4 P4 Mn5 123.85(5) . . . . no
P1 Mn4 C16 C17 -112.40(17) . . . . no
P1 Mn4 C16 C20 129.2(2) . . . . no
P1 Mn4 C17 C16 67.72(17) . . . . no
P1 Mn4 C17 C18 -175.77(17) . . . . no
P1 Mn4 C18 C17 6.0(2) . . . . no
P1 Mn4 C18 C19 124.19(16) . . . . no
P1 Mn4 C19 C18 -101.8(2) . . . . no
P1 Mn4 C19 C20 15.4(3) . . . . no
P1 Mn4 C20 C16 -53.3(2) . . . . no
P1 Mn4 C20 C19 -170.55(18) . . . . no
P2 Mn1 P3 Mn2 15.80(3) . . . . no
P2 Mn1 P3 Mn3 93.16(3) . . . . no
P2 Mn1 P4 Mn3 -92.02(3) . . . . no
P2 Mn1 P4 Mn4 -12.71(3) . . . . no
P2 Mn1 P4 Mn5 126.99(5) . . . . no
P2 Mn1 C1 C2 -150.50(15) . . . . no
P2 Mn1 C1 C5 -32.5(2) . . . . no
P2 Mn1 C2 C1 51.6(2) . . . . no
P2 Mn1 C2 C3 -65.3(3) . . . . no
P2 Mn1 C3 C2 143.37(17) . . . . no
P2 Mn1 C3 C4 25.3(2) . . . . no
P2 Mn1 C4 C3 -158.34(19) . . . . no
P2 Mn1 C4 C5 84.51(16) . . . . no
P2 Mn1 C5 C1 150.79(19) . . . . no
P2 Mn1 C5 C4 -91.66(16) . . . . no
P2 Mn2 P1 Mn3 94.25(3) . . . . no
P2 Mn2 P1 Mn4 14.59(3) . . . . no
P2 Mn2 P3 Mn1 -15.95(3) . . . . no
P2 Mn2 P3 Mn3 -94.56(3) . . . . no
P2 Mn2 C6 C7 94.67(16) . . . . no
P2 Mn2 C6 C10 -147.81(17) . . . . no
P2 Mn2 C7 C6 -83.26(16) . . . . no
P2 Mn2 C7 C8 159.47(15) . . . . no
P2 Mn2 C8 C7 -24.99(18) . . . . no
P2 Mn2 C8 C9 -143.16(14) . . . . no
P2 Mn2 C9 C8 69.9(2) . . . . no
P2 Mn2 C9 C10 -47.1(2) . . . . no
P2 Mn2 C10 C6 36.33(19) . . . . no
P2 Mn2 C10 C9 154.34(14) . . . . no
P2 Mn4 P1 Mn2 -14.48(3) . . . . no
P2 Mn4 P1 Mn3 -91.47(3) . . . . no
P2 Mn4 P4 Mn1 12.73(3) . . . . no
P2 Mn4 P4 Mn3 90.66(3) . . . . no
P2 Mn4 P4 Mn5 -129.12(5) . . . . no
P2 Mn4 C16 C17 146.43(15) . . . . no
P2 Mn4 C16 C20 28.0(2) . . . . no
P2 Mn4 C17 C16 -59.1(2) . . . . no
P2 Mn4 C17 C18 57.4(2) . . . . no
P2 Mn4 C18 C17 -147.33(16) . . . . no
P2 Mn4 C18 C19 -29.13(19) . . . . no
P2 Mn4 C19 C18 154.23(17) . . . . no
P2 Mn4 C19 C20 -88.52(19) . . . . no
P2 Mn4 C20 C16 -155.37(19) . . . . no
P2 Mn4 C20 C19 87.34(19) . . . . no
P3 Mn1 P2 Mn2 -15.84(3) . . . . no
P3 Mn1 P2 Mn4 -93.89(3) . . . . no
P3 Mn1 P4 Mn3 14.29(3) . . . . no
P3 Mn1 P4 Mn4 93.60(3) . . . . no
P3 Mn1 P4 Mn5 -126.70(5) . . . . no
P3 Mn1 C1 C2 109.82(16) . . . . no
P3 Mn1 C1 C5 -132.21(19) . . . . no
P3 Mn1 C2 C1 -69.13(16) . . . . no
P3 Mn1 C2 C3 173.98(19) . . . . no
P3 Mn1 C3 C2 -8.2(3) . . . . no
P3 Mn1 C3 C4 -126.26(17) . . . . no
P3 Mn1 C4 C3 96.8(2) . . . . no
P3 Mn1 C4 C5 -20.4(2) . . . . no
P3 Mn1 C5 C1 49.9(2) . . . . no
P3 Mn1 C5 C4 167.47(15) . . . . no
P3 Mn2 P1 Mn3 -13.32(3) . . . . no
P3 Mn2 P1 Mn4 -92.98(3) . . . . no
P3 Mn2 P2 Mn1 15.96(3) . . . . no
P3 Mn2 P2 Mn4 94.03(3) . . . . no
P3 Mn2 C6 C7 -163.20(15) . . . . no
P3 Mn2 C6 C10 -45.68(18) . . . . no
P3 Mn2 C7 C6 28.6(2) . . . . no
P3 Mn2 C7 C8 -88.72(19) . . . . no
P3 Mn2 C8 C7 131.95(14) . . . . no
P3 Mn2 C8 C9 13.79(19) . . . . no
P3 Mn2 C9 C8 -169.47(15) . . . . no
P3 Mn2 C9 C10 73.56(16) . . . . no
P3 Mn2 C10 C6 137.14(17) . . . . no
P3 Mn2 C10 C9 -104.84(16) . . . . no
P3 Mn3 P1 Mn2 13.26(3) . . . . no
P3 Mn3 P1 Mn4 90.99(3) . . . . no
P3 Mn3 P4 Mn1 -14.36(3) . . . . no
P3 Mn3 P4 Mn4 -91.52(3) . . . . no
P3 Mn3 P4 Mn5 128.48(5) . . . . no
P3 Mn3 C11 C12 96.6(2) . . . . no
P3 Mn3 C11 C15 -145.62(17) . . . . no
P3 Mn3 C12 C11 -79.6(2) . . . . no
P3 Mn3 C12 C13 163.46(18) . . . . no
P3 Mn3 C13 C12 -19.9(2) . . . . no
P3 Mn3 C13 C14 -137.50(15) . . . . no
P3 Mn3 C14 C13 74.8(2) . . . . no
P3 Mn3 C14 C15 -42.5(2) . . . . no
P3 Mn3 C15 C11 37.06(18) . . . . no
P3 Mn3 C15 C14 154.72(16) . . . . no
P4 Mn1 P2 Mn2 90.78(3) . . . . no
P4 Mn1 P2 Mn4 12.73(3) . . . . no
P4 Mn1 P3 Mn2 -91.63(3) . . . . no
P4 Mn1 P3 Mn3 -14.27(3) . . . . no
P4 Mn1 C1 C2 10.1(2) . . . . no
P4 Mn1 C1 C5 128.07(18) . . . . no
P4 Mn1 C2 C1 -173.21(15) . . . . no
P4 Mn1 C2 C3 69.9(2) . . . . no
P4 Mn1 C3 C2 -112.54(19) . . . . no
P4 Mn1 C3 C4 129.37(18) . . . . no
P4 Mn1 C4 C3 -55.24(19) . . . . no
P4 Mn1 C4 C5 -172.39(15) . . . . no
P4 Mn1 C5 C1 -104.2(2) . . . . no
P4 Mn1 C5 C4 13.4(3) . . . . no
P4 Mn3 P1 Mn2 -94.13(3) . . . . no
P4 Mn3 P1 Mn4 -16.41(3) . . . . no
P4 Mn3 P3 Mn1 14.47(3) . . . . no
P4 Mn3 P3 Mn2 92.68(3) . . . . no
P4 Mn3 C11 C12 -162.49(18) . . . . no
P4 Mn3 C11 C15 -44.68(19) . . . . no
P4 Mn3 C12 C11 34.4(3) . . . . no
P4 Mn3 C12 C13 -82.5(2) . . . . no
P4 Mn3 C13 C12 141.35(17) . . . . no
P4 Mn3 C13 C14 23.7(2) . . . . no
P4 Mn3 C14 C13 -162.29(16) . . . . no
P4 Mn3 C14 C15 80.40(17) . . . . no
P4 Mn3 C15 C11 141.21(17) . . . . no
P4 Mn3 C15 C14 -101.13(17) . . . . no
P4 Mn4 P1 Mn2 93.33(3) . . . . no
P4 Mn4 P1 Mn3 16.34(3) . . . . no
P4 Mn4 P2 Mn1 -12.84(3) . . . . no
P4 Mn4 P2 Mn2 -91.26(3) . . . . no
P4 Mn4 C16 C17 -13.2(2) . . . . no
P4 Mn4 C16 C20 -131.57(18) . . . . no
P4 Mn4 C17 C16 170.69(16) . . . . no
P4 Mn4 C17 C18 -72.80(18) . . . . no
P4 Mn4 C18 C17 108.64(18) . . . . no
P4 Mn4 C18 C19 -133.15(17) . . . . no
P4 Mn4 C19 C18 51.35(18) . . . . no
P4 Mn4 C19 C20 168.60(18) . . . . no
P4 Mn4 C20 C16 96.9(2) . . . . no
P4 Mn4 C20 C19 -20.4(3) . . . . no
P4 Mn5 C21 C22 -120.25(19) . . . . no
P4 Mn5 C21 C25 120.92(18) . . . . no
P4 Mn5 C22 C21 67.5(2) . . . . no
P4 Mn5 C22 C23 -175.13(16) . . . . no
P4 Mn5 C23 C22 9.0(3) . . . . no
P4 Mn5 C23 C24 126.59(18) . . . . no
P4 Mn5 C24 C23 -126.1(2) . . . . no
P4 Mn5 C24 C25 -8.0(3) . . . . no
P4 Mn5 C25 C21 -66.9(2) . . . . no
P4 Mn5 C25 C24 175.69(15) . . . . no
C1 Mn1 P2 Mn2 -102.31(9) . . . . no
C1 Mn1 P2 Mn4 179.64(9) . . . . no
C1 Mn1 P3 Mn2 130.39(9) . . . . no
C1 Mn1 P3 Mn3 -152.25(9) . . . . no
C1 Mn1 P4 Mn3 105.93(12) . . . . no
C1 Mn1 P4 Mn4 -174.76(12) . . . . no
C1 Mn1 P4 Mn5 -35.06(14) . . . . no
C1 Mn1 C2 C3 -116.9(3) . . . . no
C1 Mn1 C3 C2 38.0(2) . . . . no
C1 Mn1 C3 C4 -80.1(2) . . . . no
C1 Mn1 C4 C3 79.9(2) . . . . no
C1 Mn1 C4 C5 -37.22(18) . . . . no
C1 Mn1 C5 C4 117.6(3) . . . . no
C1 C2 C3 Mn1 -62.54(19) . . . . no
C1 C2 C3 C4 -0.9(3) . . . . no
C2 Mn1 P2 Mn2 -134.66(17) . . . . no
C2 Mn1 P2 Mn4 147.29(17) . . . . no
C2 Mn1 P3 Mn2 165.92(10) . . . . no
C2 Mn1 P3 Mn3 -116.72(10) . . . . no
C2 Mn1 P4 Mn3 112.24(8) . . . . no
C2 Mn1 P4 Mn4 -168.45(8) . . . . no
C2 Mn1 P4 Mn5 -28.75(10) . . . . no
C2 Mn1 C1 C5 118.0(3) . . . . no
C2 Mn1 C3 C4 -118.1(3) . . . . no
C2 Mn1 C4 C3 37.18(19) . . . . no
C2 Mn1 C4 C5 -79.96(19) . . . . no
C2 Mn1 C5 C1 -37.48(19) . . . . no
C2 Mn1 C5 C4 80.08(19) . . . . no
C2 C1 C5 Mn1 61.3(2) . . . . no
C2 C1 C5 C4 -0.3(3) . . . . no
C2 C3 C4 Mn1 -61.56(19) . . . . no
C2 C3 C4 C5 0.7(3) . . . . no
C3 Mn1 P2 Mn2 -174.82(11) . . . . no
C3 Mn1 P2 Mn4 107.13(11) . . . . no
C3 Mn1 P3 Mn2 170.93(13) . . . . no
C3 Mn1 P3 Mn3 -111.71(13) . . . . no
C3 Mn1 P4 Mn3 147.38(8) . . . . no
C3 Mn1 P4 Mn4 -133.31(8) . . . . no
C3 Mn1 P4 Mn5 6.39(9) . . . . no
C3 Mn1 C1 C2 -37.76(17) . . . . no
C3 Mn1 C1 C5 80.2(2) . . . . no
C3 Mn1 C2 C1 116.9(3) . . . . no
C3 Mn1 C4 C5 -117.2(3) . . . . no
C3 Mn1 C5 C1 -80.0(2) . . . . no
C3 Mn1 C5 C4 37.60(17) . . . . no
C3 C4 C5 Mn1 -62.1(2) . . . . no
C3 C4 C5 C1 -0.2(3) . . . . no
C4 Mn1 P2 Mn2 -159.64(10) . . . . no
C4 Mn1 P2 Mn4 122.31(10) . . . . no
C4 Mn1 P3 Mn2 115.25(15) . . . . no
C4 Mn1 P3 Mn3 -167.40(15) . . . . no
C4 Mn1 P4 Mn3 177.60(8) . . . . no
C4 Mn1 P4 Mn4 -103.09(8) . . . . no
C4 Mn1 P4 Mn5 36.61(10) . . . . no
C4 Mn1 C1 C2 -80.26(19) . . . . no
C4 Mn1 C1 C5 37.71(19) . . . . no
C4 Mn1 C2 C1 79.7(2) . . . . no
C4 Mn1 C2 C3 -37.2(2) . . . . no
C4 Mn1 C3 C2 118.1(3) . . . . no
C4 Mn1 C5 C1 -117.6(3) . . . . no
C5 Mn1 P2 Mn2 -121.55(9) . . . . no
C5 Mn1 P2 Mn4 160.40(9) . . . . no
C5 Mn1 P3 Mn2 102.32(9) . . . . no
C5 Mn1 P3 Mn3 179.68(8) . . . . no
C5 Mn1 P4 Mn3 168.88(15) . . . . no
C5 Mn1 P4 Mn4 -111.81(15) . . . . no
C5 Mn1 P4 Mn5 27.89(17) . . . . no
C5 Mn1 C1 C2 -118.0(3) . . . . no
C5 Mn1 C2 C1 37.00(17) . . . . no
C5 Mn1 C2 C3 -79.9(2) . . . . no
C5 Mn1 C3 C2 80.2(2) . . . . no
C5 Mn1 C3 C4 -37.87(19) . . . . no
C5 Mn1 C4 C3 117.2(3) . . . . no
C5 C1 C2 Mn1 -61.7(2) . . . . no
C5 C1 C2 C3 0.7(3) . . . . no
C6 Mn2 P1 Mn3 -166.39(13) . . . . no
C6 Mn2 P1 Mn4 113.95(13) . . . . no
C6 Mn2 P2 Mn1 124.94(8) . . . . no
C6 Mn2 P2 Mn4 -156.99(8) . . . . no
C6 Mn2 P3 Mn1 -105.28(9) . . . . no
C6 Mn2 P3 Mn3 176.11(9) . . . . no
C6 Mn2 C7 C8 -117.3(2) . . . . no
C6 Mn2 C8 C7 38.01(16) . . . . no
C6 Mn2 C8 C9 -80.16(17) . . . . no
C6 Mn2 C9 C8 80.07(17) . . . . no
C6 Mn2 C9 C10 -36.90(17) . . . . no
C6 Mn2 C10 C9 118.0(3) . . . . no
C6 C7 C8 Mn2 -61.86(18) . . . . no
C6 C7 C8 C9 -0.8(3) . . . . no
C7 Mn2 P1 Mn3 -173.35(8) . . . . no
C7 Mn2 P1 Mn4 106.99(8) . . . . no
C7 Mn2 P2 Mn1 163.05(7) . . . . no
C7 Mn2 P2 Mn4 -118.87(7) . . . . no
C7 Mn2 P3 Mn1 -123.59(14) . . . . no
C7 Mn2 P3 Mn3 157.81(14) . . . . no
C7 Mn2 C6 C10 117.5(2) . . . . no
C7 Mn2 C8 C9 -118.2(2) . . . . no
C7 Mn2 C9 C8 37.06(15) . . . . no
C7 Mn2 C9 C10 -79.91(18) . . . . no
C7 Mn2 C10 C6 -37.93(17) . . . . no
C7 Mn2 C10 C9 80.08(18) . . . . no
C7 C6 C10 Mn2 61.90(18) . . . . no
C7 C6 C10 C9 0.8(3) . . . . no
C7 C8 C9 Mn2 -61.21(18) . . . . no
C7 C8 C9 C10 1.3(3) . . . . no
C8 Mn2 P1 Mn3 -142.66(8) . . . . no
C8 Mn2 P1 Mn4 137.68(8) . . . . no
C8 Mn2 P2 Mn1 178.02(9) . . . . no
C8 Mn2 P2 Mn4 -103.91(9) . . . . no
C8 Mn2 P3 Mn1 -176.46(9) . . . . no
C8 Mn2 P3 Mn3 104.93(10) . . . . no
C8 Mn2 C6 C7 -37.42(17) . . . . no
C8 Mn2 C6 C10 80.11(19) . . . . no
C8 Mn2 C7 C6 117.3(2) . . . . no
C8 Mn2 C9 C10 -117.0(2) . . . . no
C8 Mn2 C10 C6 -80.29(19) . . . . no
C8 Mn2 C10 C9 37.72(17) . . . . no
C8 C9 C10 Mn2 -62.61(18) . . . . no
C8 C9 C10 C6 -1.3(3) . . . . no
C9 Mn2 P1 Mn3 -108.72(8) . . . . no
C9 Mn2 P1 Mn4 171.62(8) . . . . no
C9 Mn2 P2 Mn1 134.06(15) . . . . no
C9 Mn2 P2 Mn4 -147.87(15) . . . . no
C9 Mn2 P3 Mn1 -168.04(8) . . . . no
C9 Mn2 P3 Mn3 113.35(7) . . . . no
C9 Mn2 C6 C7 -79.94(18) . . . . no
C9 Mn2 C6 C10 37.59(18) . . . . no
C9 Mn2 C7 C6 80.04(18) . . . . no
C9 Mn2 C7 C8 -37.22(16) . . . . no
C9 Mn2 C8 C7 118.2(2) . . . . no
C9 Mn2 C10 C6 -118.0(3) . . . . no
C10 Mn2 P1 Mn3 -107.51(12) . . . . no
C10 Mn2 P1 Mn4 172.83(12) . . . . no
C10 Mn2 P2 Mn1 103.74(9) . . . . no
C10 Mn2 P2 Mn4 -178.19(9) . . . . no
C10 Mn2 P3 Mn1 -131.32(8) . . . . no
C10 Mn2 P3 Mn3 150.07(8) . . . . no
C10 Mn2 C6 C7 -117.5(2) . . . . no
C10 Mn2 C7 C6 37.14(17) . . . . no
C10 Mn2 C7 C8 -80.13(17) . . . . no
C10 Mn2 C8 C7 80.12(17) . . . . no
C10 Mn2 C8 C9 -38.04(16) . . . . no
C10 Mn2 C9 C8 117.0(2) . . . . no
C10 C6 C7 Mn2 -62.35(19) . . . . no
C10 C6 C7 C8 0.0(3) . . . . no
C11 Mn3 P1 Mn2 106.41(15) . . . . no
C11 Mn3 P1 Mn4 -175.86(15) . . . . no
C11 Mn3 P3 Mn1 130.34(8) . . . . no
C11 Mn3 P3 Mn2 -151.45(8) . . . . no
C11 Mn3 P4 Mn1 -101.61(10) . . . . no
C11 Mn3 P4 Mn4 -178.78(10) . . . . no
C11 Mn3 P4 Mn5 41.23(12) . . . . no
C11 Mn3 C12 C13 -116.9(3) . . . . no
C11 Mn3 C13 C12 37.95(19) . . . . no
C11 Mn3 C13 C14 -79.67(19) . . . . no
C11 Mn3 C14 C13 80.25(18) . . . . no
C11 Mn3 C14 C15 -37.06(18) . . . . no
C11 Mn3 C15 C14 117.7(3) . . . . no
C11 C12 C13 Mn3 -62.7(2) . . . . no
C11 C12 C13 C14 -1.1(3) . . . . no
C12 Mn3 P1 Mn2 103.17(10) . . . . no
C12 Mn3 P1 Mn4 -179.11(10) . . . . no
C12 Mn3 P3 Mn1 168.03(8) . . . . no
C12 Mn3 P3 Mn2 -113.76(8) . . . . no
C12 Mn3 P4 Mn1 -124.58(19) . . . . no
C12 Mn3 P4 Mn4 158.26(19) . . . . no
C12 Mn3 P4 Mn5 18.3(2) . . . . no
C12 Mn3 C11 C15 117.8(3) . . . . no
C12 Mn3 C13 C14 -117.6(3) . . . . no
C12 Mn3 C14 C13 37.44(17) . . . . no
C12 Mn3 C14 C15 -79.87(19) . . . . no
C12 Mn3 C15 C11 -37.61(17) . . . . no
C12 Mn3 C15 C14 80.05(19) . . . . no
C12 C11 C15 Mn3 61.2(2) . . . . no
C12 C11 C15 C14 -0.9(3) . . . . no
C12 C13 C14 Mn3 -61.6(2) . . . . no
C12 C13 C14 C15 0.5(3) . . . . no
C13 Mn3 P1 Mn2 135.44(10) . . . . no
C13 Mn3 P1 Mn4 -146.83(10) . . . . no
C13 Mn3 P3 Mn1 -179.96(10) . . . . no
C13 Mn3 P3 Mn2 -101.75(10) . . . . no
C13 Mn3 P4 Mn1 -178.28(10) . . . . no
C13 Mn3 P4 Mn4 104.55(10) . . . . no
C13 Mn3 P4 Mn5 -35.44(12) . . . . no
C13 Mn3 C11 C12 -37.7(2) . . . . no
C13 Mn3 C11 C15 80.1(2) . . . . no
C13 Mn3 C12 C11 116.9(3) . . . . no
C13 Mn3 C14 C15 -117.3(3) . . . . no
C13 Mn3 C15 C11 -80.14(19) . . . . no
C13 Mn3 C15 C14 37.52(18) . . . . no
C13 C14 C15 Mn3 -62.2(2) . . . . no
C13 C14 C15 C11 0.2(3) . . . . no
C14 Mn3 P1 Mn2 167.51(9) . . . . no
C14 Mn3 P1 Mn4 -114.76(9) . . . . no
C14 Mn3 P3 Mn1 135.24(14) . . . . no
C14 Mn3 P3 Mn2 -146.55(14) . . . . no
C14 Mn3 P4 Mn1 -163.98(8) . . . . no
C14 Mn3 P4 Mn4 118.85(8) . . . . no
C14 Mn3 P4 Mn5 -21.14(9) . . . . no
C14 Mn3 C11 C12 -80.2(2) . . . . no
C14 Mn3 C11 C15 37.60(18) . . . . no
C14 Mn3 C12 C11 79.6(2) . . . . no
C14 Mn3 C12 C13 -37.38(19) . . . . no
C14 Mn3 C13 C12 117.6(3) . . . . no
C14 Mn3 C15 C11 -117.7(3) . . . . no
C15 Mn3 P1 Mn2 164.26(13) . . . . no
C15 Mn3 P1 Mn4 -118.02(13) . . . . no
C15 Mn3 P3 Mn1 108.70(9) . . . . no
C15 Mn3 P3 Mn2 -173.09(9) . . . . no
C15 Mn3 P4 Mn1 -126.80(9) . . . . no
C15 Mn3 P4 Mn4 156.03(9) . . . . no
C15 Mn3 P4 Mn5 16.04(10) . . . . no
C15 Mn3 C11 C12 -117.8(3) . . . . no
C15 Mn3 C12 C11 36.9(2) . . . . no
C15 Mn3 C12 C13 -80.0(2) . . . . no
C15 Mn3 C13 C12 80.0(2) . . . . no
C15 Mn3 C13 C14 -37.67(17) . . . . no
C15 Mn3 C14 C13 117.3(3) . . . . no
C15 C11 C12 Mn3 -61.5(2) . . . . no
C15 C11 C12 C13 1.2(3) . . . . no
C16 Mn4 P1 Mn2 -131.73(10) . . . . no
C16 Mn4 P1 Mn3 151.28(10) . . . . no
C16 Mn4 P2 Mn1 -178.21(10) . . . . no
C16 Mn4 P2 Mn2 103.37(10) . . . . no
C16 Mn4 P4 Mn1 174.24(12) . . . . no
C16 Mn4 P4 Mn3 -107.83(12) . . . . no
C16 Mn4 P4 Mn5 32.39(13) . . . . no
C16 Mn4 C17 C18 116.5(3) . . . . no
C16 Mn4 C18 C17 -37.99(18) . . . . no
C16 Mn4 C18 C19 80.21(19) . . . . no
C16 Mn4 C19 C18 -79.9(2) . . . . no
C16 Mn4 C19 C20 37.4(2) . . . . no
C16 Mn4 C20 C19 -117.3(3) . . . . no
C16 C17 C18 Mn4 62.6(2) . . . . no
C16 C17 C18 C19 0.8(4) . . . . no
C17 Mn4 P1 Mn2 -166.59(9) . . . . no
C17 Mn4 P1 Mn3 116.42(9) . . . . no
C17 Mn4 P2 Mn1 -141.63(15) . . . . no
C17 Mn4 P2 Mn2 139.95(15) . . . . no
C17 Mn4 P4 Mn1 166.13(8) . . . . no
C17 Mn4 P4 Mn3 -115.94(8) . . . . no
C17 Mn4 P4 Mn5 24.28(9) . . . . no
C17 Mn4 C16 C20 -118.4(3) . . . . no
C17 Mn4 C18 C19 118.2(3) . . . . no
C17 Mn4 C19 C18 -37.35(18) . . . . no
C17 Mn4 C19 C20 79.9(2) . . . . no
C17 Mn4 C20 C16 37.12(19) . . . . no
C17 Mn4 C20 C19 -80.2(2) . . . . no
C17 C16 C20 Mn4 -61.1(2) . . . . no
C17 C16 C20 C19 0.6(4) . . . . no
C17 C18 C19 Mn4 61.8(2) . . . . no
C17 C18 C19 C20 -0.4(4) . . . . no
C18 Mn4 P1 Mn2 -170.30(12) . . . . no
C18 Mn4 P1 Mn3 112.71(12) . . . . no
C18 Mn4 P2 Mn1 -105.89(9) . . . . no
C18 Mn4 P2 Mn2 175.69(9) . . . . no
C18 Mn4 P4 Mn1 130.02(9) . . . . no
C18 Mn4 P4 Mn3 -152.05(9) . . . . no
C18 Mn4 P4 Mn5 -11.83(10) . . . . no
C18 Mn4 C16 C17 38.20(18) . . . . no
C18 Mn4 C16 C20 -80.2(2) . . . . no
C18 Mn4 C17 C16 -116.5(3) . . . . no
C18 Mn4 C19 C20 117.3(3) . . . . no
C18 Mn4 C20 C16 79.9(2) . . . . no
C18 Mn4 C20 C19 -37.4(2) . . . . no
C18 C19 C20 Mn4 62.1(2) . . . . no
C18 C19 C20 C16 -0.2(3) . . . . no
C19 Mn4 P1 Mn2 -112.09(17) . . . . no
C19 Mn4 P1 Mn3 170.92(17) . . . . no
C19 Mn4 P2 Mn1 -123.24(8) . . . . no
C19 Mn4 P2 Mn2 158.34(8) . . . . no
C19 Mn4 P4 Mn1 101.54(10) . . . . no
C19 Mn4 P4 Mn3 179.47(10) . . . . no
C19 Mn4 P4 Mn5 -40.30(11) . . . . no
C19 Mn4 C16 C17 80.5(2) . . . . no
C19 Mn4 C16 C20 -37.9(2) . . . . no
C19 Mn4 C17 C16 -79.62(19) . . . . no
C19 Mn4 C17 C18 36.89(18) . . . . no
C19 Mn4 C18 C17 -118.2(3) . . . . no
C19 Mn4 C20 C16 117.3(3) . . . . no
C20 Mn4 P1 Mn2 -102.26(10) . . . . no
C20 Mn4 P1 Mn3 -179.25(10) . . . . no
C20 Mn4 P2 Mn1 -161.49(9) . . . . no
C20 Mn4 P2 Mn2 120.09(9) . . . . no
C20 Mn4 P4 Mn1 114.84(17) . . . . no
C20 Mn4 P4 Mn3 -167.23(17) . . . . no
C20 Mn4 P4 Mn5 -27.00(19) . . . . no
C20 Mn4 C16 C17 118.4(3) . . . . no
C20 Mn4 C17 C16 -36.85(17) . . . . no
C20 Mn4 C17 C18 79.66(19) . . . . no
C20 Mn4 C18 C17 -80.30(19) . . . . no
C20 Mn4 C18 C19 37.91(17) . . . . no
C20 Mn4 C19 C18 -117.3(3) . . . . no
C20 C16 C17 Mn4 61.3(2) . . . . no
C20 C16 C17 C18 -0.9(4) . . . . no
C21 Mn5 P4 Mn1 178.30(9) . . . . no
C21 Mn5 P4 Mn3 56.97(9) . . . . no
C21 Mn5 P4 Mn4 -62.28(9) . . . . no
C21 Mn5 C22 C23 117.3(3) . . . . no
C21 Mn5 C23 C22 -37.57(18) . . . . no
C21 Mn5 C23 C24 80.0(2) . . . . no
C21 Mn5 C24 C23 -80.5(2) . . . . no
C21 Mn5 C24 C25 37.56(17) . . . . no
C21 Mn5 C25 C24 -117.4(3) . . . . no
C21 C22 C23 Mn5 61.7(2) . . . . no
C21 C22 C23 C24 0.0(4) . . . . no
C22 Mn5 P4 Mn1 143.43(10) . . . . no
C22 Mn5 P4 Mn3 22.10(11) . . . . no
C22 Mn5 P4 Mn4 -97.15(10) . . . . no
C22 Mn5 C21 C25 -118.8(3) . . . . no
C22 Mn5 C23 C24 117.6(3) . . . . no
C22 Mn5 C24 C23 -37.95(19) . . . . no
C22 Mn5 C24 C25 80.14(19) . . . . no
C22 Mn5 C25 C21 36.94(19) . . . . no
C22 Mn5 C25 C24 -80.4(2) . . . . no
C22 C21 C25 Mn5 -60.8(3) . . . . no
C22 C21 C25 C24 0.7(4) . . . . no
C22 C23 C24 Mn5 61.9(3) . . . . no
C22 C23 C24 C25 0.4(4) . . . . no
C23 Mn5 P4 Mn1 137.41(18) . . . . no
C23 Mn5 P4 Mn3 16.1(2) . . . . no
C23 Mn5 P4 Mn4 -103.17(19) . . . . no
C23 Mn5 C21 C22 38.12(19) . . . . no
C23 Mn5 C21 C25 -80.7(2) . . . . no
C23 Mn5 C22 C21 -117.3(3) . . . . no
C23 Mn5 C24 C25 118.1(3) . . . . no
C23 Mn5 C25 C21 80.1(2) . . . . no
C23 Mn5 C25 C24 -37.29(18) . . . . no
C23 C24 C25 Mn5 61.4(3) . . . . no
C23 C24 C25 C21 -0.7(4) . . . . no
C24 Mn5 P4 Mn1 -141.72(17) . . . . no
C24 Mn5 P4 Mn3 96.95(18) . . . . no
C24 Mn5 P4 Mn4 -22.30(19) . . . . no
C24 Mn5 C21 C22 80.8(2) . . . . no
C24 Mn5 C21 C25 -37.98(19) . . . . no
C24 Mn5 C22 C21 -79.8(2) . . . . no
C24 Mn5 C22 C23 37.50(18) . . . . no
C24 Mn5 C23 C22 -117.6(3) . . . . no
C24 Mn5 C25 C21 117.4(3) . . . . no
C25 Mn5 P4 Mn1 -147.06(10) . . . . no
C25 Mn5 P4 Mn3 91.61(10) . . . . no
C25 Mn5 P4 Mn4 -27.64(10) . . . . no
C25 Mn5 C21 C22 118.8(3) . . . . no
C25 Mn5 C22 C21 -36.88(19) . . . . no
C25 Mn5 C22 C23 80.5(2) . . . . no
C25 Mn5 C23 C22 -80.0(2) . . . . no
C25 Mn5 C23 C24 37.54(18) . . . . no
C25 Mn5 C24 C23 -118.1(3) . . . . no
C25 C21 C22 Mn5 60.6(2) . . . . no
C25 C21 C22 C23 -0.5(4) . . . . no
C27 Mn5 P4 Mn1 45.50(11) . . . . no
C27 Mn5 P4 Mn3 -75.83(10) . . . . no
C27 Mn5 P4 Mn4 164.92(10) . . . . no
C27 Mn5 C21 C22 -27.4(3) . . . . no
C27 Mn5 C21 C25 -146.2(2) . . . . no
C27 Mn5 C22 C21 160.1(2) . . . . no
C27 Mn5 C22 C23 -82.6(2) . . . . no
C27 Mn5 C23 C22 100.5(2) . . . . no
C27 Mn5 C23 C24 -142.0(2) . . . . no
C27 Mn5 C24 C23 45.6(2) . . . . no
C27 Mn5 C24 C25 163.63(18) . . . . no
C27 Mn5 C25 C21 81.3(4) . . . . no
C27 Mn5 C25 C24 -36.1(4) . . . . no
C28 Mn5 P4 Mn1 -51.32(11) . . . . no
C28 Mn5 P4 Mn3 -172.65(10) . . . . no
C28 Mn5 P4 Mn4 68.10(11) . . . . no
C28 Mn5 C21 C22 147.4(2) . . . . no
C28 Mn5 C21 C25 28.5(3) . . . . no
C28 Mn5 C22 C21 -75.6(4) . . . . no
C28 Mn5 C22 C23 41.7(4) . . . . no
C28 Mn5 C23 C22 -160.84(18) . . . . no
C28 Mn5 C23 C24 -43.3(2) . . . . no
C28 Mn5 C24 C23 143.8(2) . . . . no
C28 Mn5 C24 C25 -98.07(19) . . . . no
C28 Mn5 C25 C21 -158.5(2) . . . . no
C28 Mn5 C25 C24 84.1(2) . . . . no

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 -5 -5 0.0390 6.0000 -5.0000 -5.0000 -0.1611 -0.3390 0.8844
-6 5 5 0.0646 -6.0000 5.0000 5.0000 0.1611 0.3390 -0.8844
-3 -7 7 0.0311 -3.0000 -7.0000 7.0000 0.1246 0.9058 0.3277
3 8 -7 0.0667 3.0000 8.0000 -7.0000 -0.0909 -0.9658 -0.4057
-2 0 -10 0.0405 -2.0000 0.0000 -10.0000 -0.9467 -0.2200 -0.2393
-1 -2 11 0.0579 -1.0000 -2.0000 11.0000 0.7542 0.6035 0.1386
-2 3 11 0.0524 -2.0000 3.0000 11.0000 0.8540 0.3794 -0.3392

_olex2_submission_special_instructions 'No special instructions were received'

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404883'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;
;
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C34 H30 Mn6 O4 P4, 2(C H2 Cl2)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C36 H34 Cl4 Mn6 O4 P4'
_chemical_formula_weight         1125.95
_chemical_compound_source        'see text'
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H34Mn6P4O4Cl4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
# end Validation Reply Form
#===END
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.5319(4)
_cell_length_b                   10.8158(6)
_cell_length_c                   18.0191(8)
_cell_angle_alpha                77.832(4)
_cell_angle_beta                 80.265(4)
_cell_angle_gamma                85.858(4)
_cell_volume                     1976.14(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7767
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.3620
_cell_measurement_theta_min      4.1760
_cell_special_details            
;
;
_exptl_absorpt_coefficient_mu    19.488
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.126
# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.1852
_exptl_crystal_size_mid          0.1225
_exptl_crystal_size_min          0.0656
_exptl_crystal_size_rad          ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
# number of measured reflections (redundant set)
_diffrn_reflns_number            14154
_diffrn_reflns_reduction_process 
;
;
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         73.5208
_diffrn_reflns_theta_min         4.18
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 5.1773
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.9515
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00   -4.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9564  125.0000  -60.0000 188

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00  112.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564   37.0000 -120.0000 194

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00   67.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564  -37.0000   60.0000 200

#__ type_ start__ end____ width___ exp.time_
  4 omega   79.00  158.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  -30.0000 158

#__ type_ start__ end____ width___ exp.time_
  5 omega   93.00  120.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00  105.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -120.0000 128

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   71.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   25.00  109.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  150.0000 168

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  157.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -90.0000 152

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   61.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega   29.00   64.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   63.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   29.00   66.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 14 omega   32.00   77.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   68.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 16 omega   70.00  135.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -90.0000 130

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  158.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  125.0000 -150.0000 136

#__ type_ start__ end____ width___ exp.time_
 18 omega   43.00  109.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000   60.0000 132

#__ type_ start__ end____ width___ exp.time_
 19 omega   11.00  111.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564   57.0000  -30.0000 200

#__ type_ start__ end____ width___ exp.time_
 20 omega    7.00  120.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9564   77.0000   60.0000 226
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0016323000
_diffrn_orient_matrix_UB_12      -0.1456149000
_diffrn_orient_matrix_UB_13      0.0221044000
_diffrn_orient_matrix_UB_21      0.1444391000
_diffrn_orient_matrix_UB_22      -0.0053535000
_diffrn_orient_matrix_UB_23      -0.0335035000
_diffrn_orient_matrix_UB_31      0.0345397000
_diffrn_orient_matrix_UB_32      0.0054555000
_diffrn_orient_matrix_UB_33      0.0789536000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
# number of observed reflections (> n sig(I))
_reflns_number_gt                6114
# number of unique reflections
_reflns_number_total             7594
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2σ(i)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     706
_refine_ls_number_reflns         7594
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0907
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl3-C36 \\sim Cl4-C36 \\sim Cl3B-C36B \\sim Cl4B-C36B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.01
C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C36B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Mn1) = Uanis(Mn1B)
4. Others
 Fixed Sof: Mn1(0.75) C1(0.75) H1(0.75) C2(0.75) H2(0.75) C3(0.75) H3(0.75)
 C4(0.75) H4(0.75) C5(0.75) H5(0.75) Mn2(0.75) C6(0.75) H6(0.75) C7(0.75)
 H7(0.75) C8(0.75) H8(0.75) C9(0.75) H9(0.75) C10(0.75) H10(0.75) Mn3(0.75)
 C11(0.75) H11(0.75) C12(0.75) H12(0.75) C13(0.75) H13(0.75) C14(0.75)
 H14(0.75) C15(0.75) H15(0.75) Mn4(0.75) C16(0.75) H16(0.75) C17(0.75)
 H17(0.75) C18(0.75) H18(0.75) C19(0.75) H19(0.75) C20(0.75) H20(0.75) P3(0.75)
 P4(0.75) Mn1B(0.25) C1B(0.25) H1B(0.25) C2B(0.25) H2B(0.25) C3B(0.25)
 H3B(0.25) C4B(0.25) H4B(0.25) C5B(0.25) H5B(0.25) Mn2B(0.25) C6B(0.25)
 H6B(0.25) C7B(0.25) H7B(0.25) C8B(0.25) H8B(0.25) C9B(0.25) H9B(0.25)
 C10B(0.25) H10B(0.25) Mn3B(0.25) C11B(0.25) H11B(0.25) C12B(0.25) H12B(0.25)
 C13B(0.25) H13B(0.25) C14B(0.25) H14B(0.25) C15B(0.25) H15B(0.25) Mn4B(0.25)
 C16B(0.25) H16B(0.25) C17B(0.25) H17B(0.25) C18B(0.25) H18B(0.25) C19B(0.25)
 H19B(0.25) C20B(0.25) H20B(0.25) P3B(0.25) P4B(0.25) C36(0.75) H36A(0.75)
 H36B(0.75) Cl3(0.75) Cl4(0.75) C36B(0.25) H36C(0.25) H36D(0.25) Cl3B(0.25)
 Cl4B(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C36B(H36C,H36D)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6),
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C1B(H1B), C2B(H2B),
  C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B),
 C16B(H16B), C17B(H17B), C18B(H18B), C19B(H19B), C20B(H20B)
5.c Fitted pentagon refined as free rotating group:
 C1B(C2B,C3B,C4B,C5B), C6B(C7B,C8B,C9B,C10B), C11B(C12B,C13B,C14B,C15B),
 C16B(C17B,C18B,C19B,C20B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn Uani 0.2927(3) 0.3554(4) 0.72918(16) 0.750 0.0147(4) d P A 1
Mn2 Mn Uani 0.09970(17) 0.50377(17) 0.79874(8) 0.750 0.0182(3) d P A 1
Mn3 Mn Uani 0.14495(12) 0.25910(13) 0.86638(8) 0.750 0.0210(3) d P A 1
Mn4 Mn Uani 0.32282(10) 0.43862(9) 0.85725(6) 0.750 0.0221(3) d P A 1
Mn5 Mn Uani -0.05427(4) 0.27343(5) 0.67799(3) 1.000 0.0238(1) d . A .
Mn6 Mn Uani 0.38574(5) 0.73341(4) 0.66015(3) 1.000 0.0224(1) d . A .
P1 P Uani 0.07726(6) 0.33311(7) 0.74979(4) 1.000 0.0187(2) d . . .
P2 P Uani 0.29621(7) 0.56032(7) 0.74048(4) 1.000 0.0189(2) d . . .
P3 P Uani 0.35767(17) 0.24221(18) 0.83690(11) 0.750 0.0223(4) d P A 1
P4 P Uani 0.12319(14) 0.42702(12) 0.92122(6) 0.750 0.0280(3) d P A 1
Mn1B Mn Uani 0.2829(12) 0.3619(13) 0.7401(6) 0.250 0.0147(4) d P A 2
Mn2B Mn Uani 0.0805(5) 0.5248(5) 0.7787(3) 0.250 0.0177(11) d P A 2
Mn3B Mn Uani 0.1061(4) 0.2903(4) 0.8663(2) 0.250 0.0236(10) d P A 2
Mn4B Mn Uani 0.2760(3) 0.4709(3) 0.86225(16) 0.250 0.0189(7) d P A 2
O1 O Uani 0.0554(3) 0.0156(2) 0.7118(2) 1.000 0.0484(10) d . . .
O2 O Uani -0.2671(2) 0.2394(3) 0.80705(19) 1.000 0.0496(9) d . . .
O3 O Uani 0.6413(3) 0.6399(3) 0.6920(2) 1.000 0.0564(12) d . . .
O4 O Uani 0.3397(3) 0.8830(2) 0.78035(16) 1.000 0.0432(9) d . . .
C1 C Uani 0.3315(8) 0.3844(8) 0.6053(5) 0.750 0.0231(17) d P A 1
C2 C Uani 0.2992(8) 0.2578(10) 0.6347(5) 0.750 0.0241(16) d P A 1
C3 C Uani 0.3898(7) 0.1989(6) 0.6810(4) 0.750 0.0232(14) d P A 1
C4 C Uani 0.4811(5) 0.2897(6) 0.6802(3) 0.750 0.0225(15) d P A 1
C5 C Uani 0.4462(6) 0.4030(7) 0.6325(4) 0.750 0.0228(16) d P A 1
C6 C Uani -0.0135(5) 0.6358(5) 0.7266(3) 0.750 0.0331(16) d P A 1
C7 C Uani -0.0978(5) 0.5541(6) 0.7813(5) 0.750 0.041(2) d P A 1
C8 C Uani -0.0835(6) 0.5717(6) 0.8528(3) 0.750 0.0534(19) d P A 1
C9 C Uani 0.0066(6) 0.6643(6) 0.8438(4) 0.750 0.052(2) d P A 1
C10 C Uani 0.0466(6) 0.7029(6) 0.7678(5) 0.750 0.042(2) d P A 1
C11 C Uani 0.1320(6) 0.0548(6) 0.8857(3) 0.750 0.0362(17) d P A 1
C12 C Uani 0.0089(8) 0.1094(7) 0.8834(4) 0.750 0.0395(17) d P A 1
C13 C Uani -0.0237(6) 0.1769(6) 0.9426(4) 0.750 0.0461(19) d P A 1
C14 C Uani 0.0785(8) 0.1635(7) 0.9844(4) 0.750 0.0424(19) d P A 1
C15 C Uani 0.1746(6) 0.0875(5) 0.9506(3) 0.750 0.0391(17) d P A 1
C16 C Uani 0.4836(5) 0.3789(5) 0.9201(3) 0.750 0.0429(17) d P A 1
C17 C Uani 0.3798(9) 0.4244(7) 0.9692(4) 0.750 0.048(3) d P A 1
C18 C Uani 0.3589(6) 0.5547(6) 0.9366(3) 0.750 0.0479(19) d P A 1
C19 C Uani 0.4447(8) 0.5853(7) 0.8698(4) 0.750 0.042(2) d P A 1
C20 C Uani 0.5220(5) 0.4769(5) 0.8578(3) 0.750 0.0391(17) d P A 1
C21 C Uani -0.0041(4) 0.4333(4) 0.5860(2) 1.000 0.0421(12) d . . .
C22 C Uani 0.0294(4) 0.3229(4) 0.5585(2) 1.000 0.0406(13) d . . .
C23 C Uani -0.0853(4) 0.2541(4) 0.5664(2) 1.000 0.0408(11) d . . .
C24 C Uani -0.1872(4) 0.3273(4) 0.5976(2) 1.000 0.0462(13) d . . .
C25 C Uani -0.1380(4) 0.4384(4) 0.6100(3) 1.000 0.0486(14) d . . .
C26 C Uani 0.4047(4) 0.7116(4) 0.5428(2) 1.000 0.0425(11) d . . .
C27 C Uani 0.2738(4) 0.7265(4) 0.5709(2) 1.000 0.0387(11) d . . .
C28 C Uani 0.2516(4) 0.8453(4) 0.5918(2) 1.000 0.0444(12) d . . .
C29 C Uani 0.3720(5) 0.9049(4) 0.5760(3) 1.000 0.0517(13) d . . .
C30 C Uani 0.4656(5) 0.8228(4) 0.5465(2) 1.000 0.0483(13) d . . .
C31 C Uani 0.0106(3) 0.1168(3) 0.7004(2) 1.000 0.0317(10) d . . .
C32 C Uani -0.1809(3) 0.2503(3) 0.7568(2) 1.000 0.0353(10) d . . .
C33 C Uani 0.5384(3) 0.6761(3) 0.6810(2) 1.000 0.0341(10) d . . .
C34 C Uani 0.3578(3) 0.8199(3) 0.7344(2) 1.000 0.0306(10) d . . .
P4B P Uani 0.0655(4) 0.4748(4) 0.9046(2) 0.250 0.0286(10) d P A 2
C1B C Uani 0.349(2) 0.373(2) 0.6175(12) 0.250 0.024(4) d GUP A 2
C2B C Uani 0.306(2) 0.248(2) 0.6485(13) 0.250 0.019(4) d GUP A 2
C3B C Uani 0.3824(19) 0.1907(16) 0.7052(9) 0.250 0.020(3) d GUP A 2
C4B C Uani 0.4726(15) 0.2797(16) 0.7091(8) 0.250 0.021(3) d GUP A 2
C5B C Uani 0.452(2) 0.3923(15) 0.6550(9) 0.250 0.022(4) d GUP A 2
C6B C Uani 0.0432(11) 0.7230(10) 0.7268(9) 0.250 0.040(6) d GP A 2
C7B C Uani -0.0213(12) 0.6993(13) 0.8040(8) 0.250 0.039(6) d GP A 2
C8B C Uani -0.1117(10) 0.6043(14) 0.8117(7) 0.250 0.040(6) d GP A 2
C9B C Uani -0.1030(10) 0.5693(11) 0.7393(8) 0.250 0.030(5) d GP A 2
C10B C Uani -0.0073(11) 0.6427(12) 0.6868(7) 0.250 0.034(5) d GP A 2
C11B C Uani 0.0044(13) 0.2228(13) 0.9827(6) 0.250 0.038(3) d GUP A 2
C12B C Uani -0.0777(11) 0.2164(13) 0.9288(7) 0.250 0.034(4) d GUP A 2
C13B C Uani -0.0188(15) 0.1310(16) 0.8821(8) 0.250 0.033(4) d GUP A 2
C14B C Uani 0.0997(13) 0.0846(13) 0.9071(8) 0.250 0.034(4) d GUP A 2
C15B C Uani 0.1140(12) 0.1413(14) 0.9693(7) 0.250 0.029(4) d GUP A 2
C16B C Uani 0.4616(11) 0.4656(15) 0.9009(9) 0.250 0.041(4) d GUP A 2
C17B C Uani 0.3662(15) 0.4234(10) 0.9655(8) 0.250 0.040(5) d GUP A 2
C18B C Uani 0.2741(11) 0.5244(11) 0.9727(5) 0.250 0.033(3) d GUP A 2
C19B C Uani 0.3124(11) 0.6290(9) 0.9127(6) 0.250 0.033(3) d GUP A 2
C20B C Uani 0.4283(12) 0.5927(14) 0.8683(7) 0.250 0.036(5) d GUP A 2
P3B P Uani 0.3198(6) 0.2686(6) 0.8554(3) 0.250 0.0265(17) d P A 2
Cl1 Cl Uani -0.12935(14) -0.10757(14) 0.56678(9) 1.000 0.0716(4) d . . .
Cl2 Cl Uani -0.34437(9) 0.01406(10) 0.65102(7) 1.000 0.0525(3) d . . .
C35 C Uani -0.2108(4) -0.0927(4) 0.6582(3) 1.000 0.0436(13) d . . .
Cl3 Cl Uani -0.2731(3) -0.1237(3) 0.85293(13) 0.750 0.0728(8) d DP B 1
Cl4 Cl Uani -0.5291(2) -0.11737(18) 0.94314(12) 0.750 0.0579(6) d DP B 1
C36 C Uani -0.4173(5) -0.0346(6) 0.8685(4) 0.750 0.051(2) d DP B 1
Cl3B Cl Uani -0.3298(8) -0.1232(10) 0.8784(6) 0.250 0.092(3) d DP . 2
Cl4B Cl Uani -0.5961(7) -0.0894(5) 0.9557(3) 0.250 0.0605(19) d DP . 2
C36B C Uani -0.4700(11) -0.0250(15) 0.8840(10) 0.250 0.042(5) d DUP . 2
H22 H Uiso 0.11210 0.29780 0.53830 1.000 0.0490 c R . .
H23 H Uiso -0.09080 0.17610 0.55330 1.000 0.0490 c R . .
H25 H Uiso -0.18560 0.50280 0.63030 1.000 0.0580 c R . .
H26 H Uiso 0.44480 0.64160 0.52490 1.000 0.0510 c R . .
H27 H Uiso 0.21160 0.66760 0.57510 1.000 0.0460 c R . .
H28 H Uiso 0.17270 0.87870 0.61220 1.000 0.0530 c R . .
H29 H Uiso 0.38570 0.98470 0.58400 1.000 0.0620 c R . .
H30 H Uiso 0.55290 0.83820 0.53170 1.000 0.0580 c R . .
H24 H Uiso -0.27340 0.30630 0.60850 1.000 0.0550 c R . .
H1 H Uiso 0.28630 0.44470 0.57380 0.750 0.0280 c RP A 1
H2 H Uiso 0.22920 0.21930 0.62520 0.750 0.0290 c RP A 1
H3 H Uiso 0.39000 0.11520 0.70760 0.750 0.0280 c RP A 1
H4 H Uiso 0.55130 0.27650 0.70640 0.750 0.0270 c RP A 1
H5 H Uiso 0.49070 0.47760 0.62080 0.750 0.0270 c RP A 1
H6 H Uiso -0.00070 0.64320 0.67350 0.750 0.0400 c RP A 1
H7 H Uiso -0.15290 0.49870 0.77090 0.750 0.0490 c RP A 1
H8 H Uiso -0.12680 0.52890 0.89950 0.750 0.0640 c RP A 1
H9 H Uiso 0.03410 0.69400 0.88300 0.750 0.0620 c RP A 1
H10 H Uiso 0.10570 0.76540 0.74610 0.750 0.0500 c RP A 1
H11 H Uiso 0.17760 0.00680 0.85210 0.750 0.0440 c RP A 1
H12 H Uiso -0.04370 0.10220 0.84800 0.750 0.0470 c RP A 1
H13 H Uiso -0.10060 0.22300 0.95250 0.750 0.0550 c RP A 1
H14 H Uiso 0.08190 0.19860 1.02690 0.750 0.0510 c RP A 1
H15 H Uiso 0.25310 0.06240 0.96720 0.750 0.0470 c RP A 1
H16 H Uiso 0.52020 0.29730 0.92790 0.750 0.0510 c RP A 1
H17 H Uiso 0.33420 0.37830 1.01400 0.750 0.0570 c RP A 1
H18 H Uiso 0.29750 0.60960 0.95710 0.750 0.0570 c RP A 1
H19 H Uiso 0.45100 0.66480 0.83760 0.750 0.0510 c RP A 1
H20 H Uiso 0.58640 0.47170 0.81630 0.750 0.0470 c RP A 1
H21 H Uiso 0.05280 0.49380 0.58830 1.000 0.0510 c R . .
H1B H Uiso 0.31520 0.43150 0.57940 0.250 0.0290 c RP A 2
H2B H Uiso 0.23930 0.21100 0.63430 0.250 0.0230 c RP A 2
H3B H Uiso 0.37480 0.10910 0.73450 0.250 0.0240 c RP A 2
H4B H Uiso 0.53440 0.26650 0.74150 0.250 0.0250 c RP A 2
H5B H Uiso 0.49750 0.46580 0.64570 0.250 0.0260 c RP A 2
H6B H Uiso 0.10720 0.78100 0.70610 0.250 0.0470 c RP A 2
H7B H Uiso -0.00700 0.73900 0.84270 0.250 0.0470 c RP A 2
H8B H Uiso -0.16680 0.57080 0.85640 0.250 0.0480 c RP A 2
H9B H Uiso -0.15140 0.50890 0.72820 0.250 0.0360 c RP A 2
H10B H Uiso 0.01790 0.63880 0.63530 0.250 0.0410 c RP A 2
H11B H Uiso -0.01090 0.27180 1.02020 0.250 0.0450 c RP A 2
H12B H Uiso -0.15620 0.26040 0.92490 0.250 0.0400 c RP A 2
H13B H Uiso -0.05200 0.10920 0.84210 0.250 0.0400 c RP A 2
H14B H Uiso 0.15770 0.02710 0.88640 0.250 0.0400 c RP A 2
H15B H Uiso 0.18310 0.12760 0.99640 0.250 0.0350 c RP A 2
H16B H Uiso 0.53320 0.41830 0.88320 0.250 0.0500 c RP A 2
H17B H Uiso 0.36450 0.34360 0.99740 0.250 0.0480 c RP A 2
H18B H Uiso 0.20130 0.52230 1.01020 0.250 0.0390 c RP A 2
H19B H Uiso 0.26920 0.70750 0.90390 0.250 0.0400 c RP A 2
H20B H Uiso 0.47430 0.64320 0.82540 0.250 0.0440 c RP A 2
H35A H Uiso -0.15200 -0.06320 0.68620 1.000 0.0520 c R . .
H35B H Uiso -0.23960 -0.17490 0.68670 1.000 0.0520 c R . .
H36A H Uiso -0.45470 -0.01410 0.82160 0.750 0.0610 c RP B 1
H36B H Uiso -0.39910 0.04420 0.88150 0.750 0.0610 c RP B 1
H36C H Uiso -0.50000 -0.00810 0.83460 0.250 0.0500 c RP . 2
H36D H Uiso -0.44860 0.05520 0.89380 0.250 0.0500 c RP . 2


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P1 2.259(3) . . yes
Mn1 P2 2.272(4) . . yes
Mn1 P3 2.250(4) . . yes
Mn1 C1 2.159(9) . . yes
Mn1 C2 2.174(10) . . yes
Mn1 C3 2.176(8) . . yes
Mn1 C4 2.166(7) . . yes
Mn1 C5 2.169(7) . . yes
Mn2 P1 2.250(2) . . yes
Mn2 P2 2.2219(19) . . yes
Mn2 P4 2.2369(18) . . yes
Mn2 C6 2.155(6) . . yes
Mn2 C7 2.170(6) . . yes
Mn2 C8 2.162(6) . . yes
Mn2 C9 2.171(7) . . yes
Mn2 C10 2.165(7) . . yes
Mn3 P1 2.2973(15) . . yes
Mn3 P3 2.217(2) . . yes
Mn3 P4 2.2243(19) . . yes
Mn3 C11 2.174(7) . . yes
Mn3 C12 2.179(8) . . yes
Mn3 C13 2.173(7) . . yes
Mn3 C14 2.181(7) . . yes
Mn3 C15 2.176(6) . . yes
Mn4 P2 2.2841(13) . . yes
Mn4 P3 2.225(2) . . yes
Mn4 P4 2.2187(18) . . yes
Mn4 C16 2.179(5) . . yes
Mn4 C17 2.172(8) . . yes
Mn4 C18 2.185(6) . . yes
Mn4 C19 2.182(8) . . yes
Mn4 C20 2.169(5) . . yes
Mn5 P1 2.2576(8) . . yes
Mn5 C21 2.155(4) . . yes
Mn5 C22 2.154(4) . . yes
Mn5 C23 2.145(4) . . yes
Mn5 C24 2.147(4) . . yes
Mn5 C25 2.163(5) . . yes
Mn5 C31 1.771(3) . . yes
Mn5 C32 1.765(3) . . yes
Mn6 P2 2.2672(9) . . yes
Mn6 C26 2.151(4) . . yes
Mn6 C27 2.165(4) . . yes
Mn6 C28 2.166(4) . . yes
Mn6 C29 2.147(5) . . yes
Mn6 C30 2.130(4) . . yes
Mn6 C33 1.753(3) . . yes
Mn6 C34 1.763(3) . . yes
Mn1B P1 2.183(13) . . yes
Mn1B P2 2.162(14) . . yes
Mn1B C1B 2.18(2) . . yes
Mn1B C2B 2.23(3) . . yes
Mn1B C3B 2.22(2) . . yes
Mn1B C4B 2.16(2) . . yes
Mn1B C5B 2.14(2) . . yes
Mn1B P3B 2.195(12) . . yes
Mn2B P1 2.246(6) . . yes
Mn2B P2 2.295(5) . . yes
Mn2B P4B 2.200(6) . . yes
Mn2B C6B 2.187(13) . . yes
Mn2B C7B 2.197(15) . . yes
Mn2B C8B 2.179(13) . . yes
Mn2B C9B 2.158(12) . . yes
Mn2B C10B 2.164(13) . . yes
Mn3B P1 2.121(4) . . yes
Mn3B P4B 2.236(6) . . yes
Mn3B C11B 2.188(12) . . yes
Mn3B C12B 2.182(13) . . yes
Mn3B C13B 2.185(17) . . yes
Mn3B C14B 2.193(15) . . yes
Mn3B C15B 2.196(14) . . yes
Mn3B P3B 2.226(8) . . yes
Mn4B P2 2.185(3) . . yes
Mn4B P4B 2.220(5) . . yes
Mn4B C16B 2.176(13) . . yes
Mn4B C17B 2.180(15) . . yes
Mn4B C18B 2.183(10) . . yes
Mn4B C19B 2.183(11) . . yes
Mn4B C20B 2.178(14) . . yes
Mn4B P3B 2.228(7) . . yes
O1 C31 1.152(4) . . yes
O2 C32 1.162(4) . . yes
O3 C33 1.160(5) . . yes
O4 C34 1.164(4) . . yes
C1 C2 1.404(14) . . no
C1 C5 1.420(11) . . no
C1 H1 0.9300 . . no
C2 C3 1.404(11) . . no
C2 H2 0.9300 . . no
C3 C4 1.420(9) . . no
C3 H3 0.9300 . . no
C4 C5 1.405(9) . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 C7 1.411(9) . . no
C6 C10 1.390(9) . . no
C6 H6 0.9300 . . no
C7 C8 1.376(10) . . no
C7 H7 0.9300 . . no
C8 C9 1.395(9) . . no
C8 H8 0.9300 . . no
C9 C10 1.348(11) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 C12 1.389(11) . . no
C11 C15 1.438(8) . . no
C11 H11 0.9300 . . no
C12 C13 1.399(10) . . no
C12 H12 0.9300 . . no
C13 C14 1.397(10) . . no
C13 H13 0.9300 . . no
C14 C15 1.398(10) . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 C17 1.414(10) . . no
C16 C20 1.398(8) . . no
C16 H16 0.9300 . . no
C17 C18 1.425(10) . . no
C17 H17 0.9300 . . no
C18 C19 1.372(9) . . no
C18 H18 0.9300 . . no
C19 C20 1.412(10) . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C21 C22 1.388(6) . . no
C21 C25 1.404(6) . . no
C21 H21 0.9300 . . no
C22 C23 1.435(6) . . no
C22 H22 0.9300 . . no
C23 C24 1.398(6) . . no
C23 H23 0.9300 . . no
C24 C25 1.416(6) . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 C27 1.396(6) . . no
C26 C30 1.422(6) . . no
C26 H26 0.9300 . . no
C27 C28 1.407(6) . . no
C27 H27 0.9300 . . no
C28 C29 1.422(7) . . no
C28 H28 0.9300 . . no
C29 C30 1.392(7) . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C1B C2B 1.43(3) . . no
C1B C5B 1.42(3) . . no
C1B H1B 0.9300 . . no
C2B C3B 1.42(3) . . no
C2B H2B 0.9300 . . no
C3B C4B 1.42(3) . . no
C3B H3B 0.9300 . . no
C4B C5B 1.42(2) . . no
C4B H4B 0.9300 . . no
C5B H5B 0.9300 . . no
C6B C7B 1.42(2) . . no
C6B C10B 1.420(18) . . no
C6B H6B 0.9300 . . no
C7B C8B 1.421(19) . . no
C7B H7B 0.9300 . . no
C8B C9B 1.420(19) . . no
C8B H8B 0.9300 . . no
C9B C10B 1.420(17) . . no
C9B H9B 0.9300 . . no
C10B H10B 0.9300 . . no
C11B C12B 1.420(17) . . no
C11B C15B 1.42(2) . . no
C11B H11B 0.9300 . . no
C12B C13B 1.42(2) . . no
C12B H12B 0.9300 . . no
C13B C14B 1.42(2) . . no
C13B H13B 0.9300 . . no
C14B C15B 1.420(19) . . no
C14B H14B 0.9300 . . no
C15B H15B 0.9300 . . no
C16B C17B 1.42(2) . . no
C16B C20B 1.42(2) . . no
C16B H16B 0.9300 . . no
C17B C18B 1.420(18) . . no
C17B H17B 0.9300 . . no
C18B C19B 1.419(15) . . no
C18B H18B 0.9300 . . no
C19B C20B 1.420(17) . . no
C19B H19B 0.9300 . . no
C20B H20B 0.9300 . . no
Cl1 C35 1.758(5) . . yes
Cl2 C35 1.759(5) . . yes
C35 H35A 0.9700 . . no
C35 H35B 0.9700 . . no
Cl3 C36 1.753(7) . . yes
Cl4 C36 1.762(7) . . yes
C36 H36A 0.9700 . . no
C36 H36B 0.9700 . . no
Cl3B C36B 1.757(17) . . yes
Cl4B C36B 1.758(16) . . yes
C36B H36C 0.9700 . . no
C36B H36D 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 P2 99.19(15) . . . yes
P1 Mn1 P3 104.17(14) . . . yes
P1 Mn1 C1 100.3(3) . . . yes
P1 Mn1 C2 86.5(3) . . . yes
P1 Mn1 C3 109.8(3) . . . yes
P1 Mn1 C4 147.5(3) . . . yes
P1 Mn1 C5 138.2(2) . . . yes
P2 Mn1 P3 104.70(14) . . . yes
P2 Mn1 C1 98.3(3) . . . yes
P2 Mn1 C2 135.6(3) . . . yes
P2 Mn1 C3 147.8(2) . . . yes
P2 Mn1 C4 110.8(2) . . . yes
P2 Mn1 C5 85.8(2) . . . yes
P3 Mn1 C1 143.0(3) . . . yes
P3 Mn1 C2 116.6(3) . . . yes
P3 Mn1 C3 82.0(2) . . . yes
P3 Mn1 C4 80.67(19) . . . yes
P3 Mn1 C5 114.6(2) . . . yes
C1 Mn1 C2 37.8(4) . . . yes
C1 Mn1 C3 63.6(3) . . . yes
C1 Mn1 C4 64.0(3) . . . yes
C1 Mn1 C5 38.3(3) . . . yes
C2 Mn1 C3 37.7(3) . . . yes
C2 Mn1 C4 63.5(3) . . . yes
C2 Mn1 C5 63.1(3) . . . yes
C3 Mn1 C4 38.2(3) . . . yes
C3 Mn1 C5 63.3(3) . . . yes
C4 Mn1 C5 37.8(3) . . . yes
P1 Mn2 P2 100.96(7) . . . yes
P1 Mn2 P4 105.22(8) . . . yes
P1 Mn2 C6 97.14(16) . . . yes
P1 Mn2 C7 85.6(2) . . . yes
P1 Mn2 C8 111.49(19) . . . yes
P1 Mn2 C9 147.36(19) . . . yes
P1 Mn2 C10 134.1(2) . . . yes
P2 Mn2 P4 104.32(8) . . . yes
P2 Mn2 C6 99.56(16) . . . yes
P2 Mn2 C7 137.5(2) . . . yes
P2 Mn2 C8 144.2(2) . . . yes
P2 Mn2 C9 107.18(19) . . . yes
P2 Mn2 C10 85.3(2) . . . yes
P4 Mn2 C6 143.18(17) . . . yes
P4 Mn2 C7 114.4(2) . . . yes
P4 Mn2 C8 81.87(16) . . . yes
P4 Mn2 C9 83.72(19) . . . yes
P4 Mn2 C10 117.3(2) . . . yes
C6 Mn2 C7 38.1(3) . . . yes
C6 Mn2 C8 62.7(2) . . . yes
C6 Mn2 C9 62.5(2) . . . yes
C6 Mn2 C10 37.5(2) . . . yes
C7 Mn2 C8 37.0(3) . . . yes
C7 Mn2 C9 62.5(3) . . . yes
C7 Mn2 C10 62.3(3) . . . yes
C8 Mn2 C9 37.6(2) . . . yes
C8 Mn2 C10 61.5(3) . . . yes
C9 Mn2 C10 36.2(3) . . . yes
P1 Mn3 P3 103.97(8) . . . yes
P1 Mn3 P4 104.05(7) . . . yes
P1 Mn3 C11 104.54(16) . . . yes
P1 Mn3 C12 86.3(2) . . . yes
P1 Mn3 C13 105.06(19) . . . yes
P1 Mn3 C14 142.5(2) . . . yes
P1 Mn3 C15 143.13(16) . . . yes
P3 Mn3 P4 100.75(8) . . . yes
P3 Mn3 C11 90.77(18) . . . yes
P3 Mn3 C12 127.0(2) . . . yes
P3 Mn3 C13 144.9(2) . . . yes
P3 Mn3 C14 111.4(2) . . . yes
P3 Mn3 C15 82.56(18) . . . yes
P4 Mn3 C11 145.45(16) . . . yes
P4 Mn3 C12 127.4(2) . . . yes
P4 Mn3 C13 90.93(19) . . . yes
P4 Mn3 C14 81.6(2) . . . yes
P4 Mn3 C15 110.35(16) . . . yes
C11 Mn3 C12 37.2(3) . . . yes
C11 Mn3 C13 63.1(2) . . . yes
C11 Mn3 C14 63.9(2) . . . yes
C11 Mn3 C15 38.6(2) . . . yes
C12 Mn3 C13 37.5(3) . . . yes
C12 Mn3 C14 62.8(3) . . . yes
C12 Mn3 C15 62.5(3) . . . yes
C13 Mn3 C14 37.4(3) . . . yes
C13 Mn3 C15 62.4(2) . . . yes
C14 Mn3 C15 37.4(3) . . . yes
P2 Mn4 P3 105.08(7) . . . yes
P2 Mn4 P4 102.88(6) . . . yes
P2 Mn4 C16 136.14(15) . . . yes
P2 Mn4 C17 148.6(2) . . . yes
P2 Mn4 C18 111.32(16) . . . yes
P2 Mn4 C19 87.30(19) . . . yes
P2 Mn4 C20 99.30(15) . . . yes
P3 Mn4 P4 100.66(7) . . . yes
P3 Mn4 C16 80.39(16) . . . yes
P3 Mn4 C17 103.1(2) . . . yes
P3 Mn4 C18 140.44(18) . . . yes
P3 Mn4 C19 134.9(2) . . . yes
P3 Mn4 C20 97.02(16) . . . yes
P4 Mn4 C16 119.09(15) . . . yes
P4 Mn4 C17 85.1(2) . . . yes
P4 Mn4 C18 86.09(17) . . . yes
P4 Mn4 C19 118.9(2) . . . yes
P4 Mn4 C20 146.79(15) . . . yes
C16 Mn4 C17 37.9(3) . . . yes
C16 Mn4 C18 62.8(2) . . . yes
C16 Mn4 C19 62.5(3) . . . yes
C16 Mn4 C20 37.5(2) . . . yes
C17 Mn4 C18 38.2(3) . . . yes
C17 Mn4 C19 62.8(3) . . . yes
C17 Mn4 C20 63.5(3) . . . yes
C18 Mn4 C19 36.6(2) . . . yes
C18 Mn4 C20 62.8(2) . . . yes
C19 Mn4 C20 37.9(3) . . . yes
P1 Mn5 C21 91.48(11) . . . yes
P1 Mn5 C22 109.01(12) . . . yes
P1 Mn5 C23 147.79(12) . . . yes
P1 Mn5 C24 148.39(12) . . . yes
P1 Mn5 C25 110.09(12) . . . yes
P1 Mn5 C31 88.93(11) . . . yes
P1 Mn5 C32 91.34(11) . . . yes
C21 Mn5 C22 37.57(16) . . . yes
C21 Mn5 C23 64.34(16) . . . yes
C21 Mn5 C24 63.73(16) . . . yes
C21 Mn5 C25 37.95(17) . . . yes
C21 Mn5 C31 133.62(16) . . . yes
C21 Mn5 C32 132.33(16) . . . yes
C22 Mn5 C23 39.01(16) . . . yes
C22 Mn5 C24 63.74(15) . . . yes
C22 Mn5 C25 63.41(17) . . . yes
C22 Mn5 C31 99.50(16) . . . yes
C22 Mn5 C32 155.63(16) . . . yes
C23 Mn5 C24 38.03(16) . . . yes
C23 Mn5 C25 64.27(17) . . . yes
C23 Mn5 C31 93.10(16) . . . yes
C23 Mn5 C32 120.51(16) . . . yes
C24 Mn5 C25 38.35(17) . . . yes
C24 Mn5 C31 122.16(16) . . . yes
C24 Mn5 C32 91.89(15) . . . yes
C25 Mn5 C31 157.37(17) . . . yes
C25 Mn5 C32 97.57(17) . . . yes
C31 Mn5 C32 94.01(16) . . . yes
P2 Mn6 C26 110.02(12) . . . yes
P2 Mn6 C27 93.88(11) . . . yes
P2 Mn6 C28 112.79(11) . . . yes
P2 Mn6 C29 151.23(15) . . . yes
P2 Mn6 C30 148.37(12) . . . yes
P2 Mn6 C33 89.87(11) . . . yes
P2 Mn6 C34 91.28(11) . . . yes
C26 Mn6 C27 37.75(16) . . . yes
C26 Mn6 C28 63.71(15) . . . yes
C26 Mn6 C29 64.09(17) . . . yes
C26 Mn6 C30 38.80(17) . . . yes
C26 Mn6 C33 100.21(16) . . . yes
C26 Mn6 C34 154.54(16) . . . yes
C27 Mn6 C28 37.91(16) . . . yes
C27 Mn6 C29 63.83(18) . . . yes
C27 Mn6 C30 63.92(17) . . . yes
C27 Mn6 C33 135.73(16) . . . yes
C27 Mn6 C34 130.49(16) . . . yes
C28 Mn6 C29 38.51(18) . . . yes
C28 Mn6 C30 64.04(17) . . . yes
C28 Mn6 C33 155.28(16) . . . yes
C28 Mn6 C34 95.73(15) . . . yes
C29 Mn6 C30 37.99(19) . . . yes
C29 Mn6 C33 118.69(18) . . . yes
C29 Mn6 C34 90.51(17) . . . yes
C30 Mn6 C33 91.55(18) . . . yes
C30 Mn6 C34 120.15(16) . . . yes
C33 Mn6 C34 93.42(16) . . . yes
Mn1 P1 Mn2 76.52(12) . . . yes
Mn1 P1 Mn3 73.70(8) . . . yes
Mn1 P1 Mn5 131.41(9) . . . yes
Mn2 P1 Mn3 73.31(6) . . . yes
Mn2 P1 Mn5 137.38(6) . . . yes
Mn3 P1 Mn5 138.06(5) . . . yes
Mn1B P1 Mn5 137.0(3) . . . yes
Mn1B P1 Mn2B 77.0(4) . . . yes
Mn1B P1 Mn3B 77.6(3) . . . yes
Mn2B P1 Mn5 126.77(14) . . . yes
Mn2B P1 Mn3B 76.72(18) . . . yes
Mn3B P1 Mn5 137.37(12) . . . yes
Mn1 P2 Mn2 76.81(10) . . . yes
Mn1 P2 Mn4 73.33(8) . . . yes
Mn1 P2 Mn6 132.40(8) . . . yes
Mn2 P2 Mn4 74.35(5) . . . yes
Mn2 P2 Mn6 136.64(6) . . . yes
Mn4 P2 Mn6 137.18(5) . . . yes
Mn1B P2 Mn6 137.6(3) . . . yes
Mn1B P2 Mn2B 76.4(4) . . . yes
Mn1B P2 Mn4B 76.7(3) . . . yes
Mn2B P2 Mn6 127.07(14) . . . yes
Mn2B P2 Mn4B 74.44(16) . . . yes
Mn4B P2 Mn6 138.67(9) . . . yes
Mn1 P3 Mn3 75.43(11) . . . yes
Mn1 P3 Mn4 74.88(12) . . . yes
Mn3 P3 Mn4 76.68(8) . . . yes
Mn2 P4 Mn3 74.97(7) . . . yes
Mn2 P4 Mn4 75.35(6) . . . yes
Mn3 P4 Mn4 76.66(6) . . . yes
P1 Mn1B P2 105.1(6) . . . yes
P1 Mn1B C1B 102.0(7) . . . yes
P1 Mn1B C2B 84.9(7) . . . yes
P1 Mn1B C3B 105.6(8) . . . yes
P1 Mn1B C4B 143.4(8) . . . yes
P1 Mn1B C5B 140.3(7) . . . yes
P1 Mn1B P3B 101.3(5) . . . yes
P2 Mn1B C1B 97.3(8) . . . yes
P2 Mn1B C2B 134.5(8) . . . yes
P2 Mn1B C3B 146.4(8) . . . yes
P2 Mn1B C4B 110.0(7) . . . yes
P2 Mn1B C5B 83.8(6) . . . yes
P2 Mn1B P3B 102.9(5) . . . yes
C1B Mn1B C2B 37.7(8) . . . yes
C1B Mn1B C3B 63.0(8) . . . yes
C1B Mn1B C4B 63.8(8) . . . yes
C1B Mn1B C5B 38.4(8) . . . yes
C2B Mn1B C3B 37.2(8) . . . yes
C2B Mn1B C4B 63.1(8) . . . yes
C2B Mn1B C5B 63.5(8) . . . yes
C3B Mn1B C4B 37.9(7) . . . yes
C3B Mn1B C5B 63.7(7) . . . yes
C4B Mn1B C5B 38.5(7) . . . yes
P3B Mn1B C1B 143.8(9) . . . yes
P3B Mn1B C2B 118.7(9) . . . yes
P3B Mn1B C3B 84.2(6) . . . yes
P3B Mn1B C4B 81.1(6) . . . yes
P3B Mn1B C5B 114.5(8) . . . yes
P1 Mn2B P2 98.9(2) . . . yes
P1 Mn2B P4B 101.2(2) . . . yes
P1 Mn2B C6B 138.5(5) . . . yes
P1 Mn2B C7B 150.0(4) . . . yes
P1 Mn2B C8B 112.9(4) . . . yes
P1 Mn2B C9B 88.1(4) . . . yes
P1 Mn2B C10B 101.2(4) . . . yes
P2 Mn2B P4B 102.2(2) . . . yes
P2 Mn2B C6B 87.5(4) . . . yes
P2 Mn2B C7B 109.5(4) . . . yes
P2 Mn2B C8B 147.2(5) . . . yes
P2 Mn2B C9B 141.3(4) . . . yes
P2 Mn2B C10B 103.2(4) . . . yes
P4B Mn2B C6B 117.5(5) . . . yes
P4B Mn2B C7B 82.5(4) . . . yes
P4B Mn2B C8B 80.1(4) . . . yes
P4B Mn2B C9B 113.7(4) . . . yes
P4B Mn2B C10B 142.8(4) . . . yes
C6B Mn2B C7B 37.8(5) . . . yes
C6B Mn2B C8B 63.5(5) . . . yes
C6B Mn2B C9B 63.9(5) . . . yes
C6B Mn2B C10B 38.1(5) . . . yes
C7B Mn2B C8B 37.9(5) . . . yes
C7B Mn2B C9B 63.7(5) . . . yes
C7B Mn2B C10B 63.6(5) . . . yes
C8B Mn2B C9B 38.2(5) . . . yes
C8B Mn2B C10B 63.9(5) . . . yes
C9B Mn2B C10B 38.4(5) . . . yes
P1 Mn3B P4B 104.1(2) . . . yes
P1 Mn3B C11B 141.6(4) . . . yes
P1 Mn3B C12B 103.8(4) . . . yes
P1 Mn3B C13B 87.0(4) . . . yes
P1 Mn3B C14B 108.3(4) . . . yes
P1 Mn3B C15B 146.0(4) . . . yes
P1 Mn3B P3B 102.3(2) . . . yes
P4B Mn3B C11B 80.4(4) . . . yes
P4B Mn3B C12B 92.3(4) . . . yes
P4B Mn3B C13B 129.7(5) . . . yes
P4B Mn3B C14B 143.1(4) . . . yes
P4B Mn3B C15B 107.6(4) . . . yes
C11B Mn3B C12B 37.9(5) . . . yes
C11B Mn3B C13B 63.4(5) . . . yes
C11B Mn3B C14B 63.2(5) . . . yes
C11B Mn3B C15B 37.8(5) . . . yes
C12B Mn3B C13B 37.9(6) . . . yes
C12B Mn3B C14B 63.4(5) . . . yes
C12B Mn3B C15B 63.3(5) . . . yes
C13B Mn3B C14B 37.9(6) . . . yes
C13B Mn3B C15B 63.3(5) . . . yes
C14B Mn3B C15B 37.7(5) . . . yes
P3B Mn3B P4B 102.5(3) . . . yes
P3B Mn3B C11B 114.1(4) . . . yes
P3B Mn3B C12B 145.8(4) . . . yes
P3B Mn3B C13B 123.2(5) . . . yes
P3B Mn3B C14B 87.6(4) . . . yes
P3B Mn3B C15B 82.8(4) . . . yes
P2 Mn4B P4B 105.23(16) . . . yes
P2 Mn4B C16B 109.2(4) . . . yes
P2 Mn4B C17B 146.9(4) . . . yes
P2 Mn4B C18B 138.8(3) . . . yes
P2 Mn4B C19B 101.1(3) . . . yes
P2 Mn4B C20B 86.0(3) . . . yes
P2 Mn4B P3B 101.10(18) . . . yes
P4B Mn4B C16B 141.9(4) . . . yes
P4B Mn4B C17B 105.1(4) . . . yes
P4B Mn4B C18B 79.8(3) . . . yes
P4B Mn4B C19B 94.3(3) . . . yes
P4B Mn4B C20B 132.1(4) . . . yes
C16B Mn4B C17B 38.1(6) . . . yes
C16B Mn4B C18B 63.6(5) . . . yes
C16B Mn4B C19B 63.6(5) . . . yes
C16B Mn4B C20B 38.1(6) . . . yes
C17B Mn4B C18B 38.0(5) . . . yes
C17B Mn4B C19B 63.6(4) . . . yes
C17B Mn4B C20B 63.7(5) . . . yes
C18B Mn4B C19B 37.9(4) . . . yes
C18B Mn4B C20B 63.6(4) . . . yes
C19B Mn4B C20B 38.0(5) . . . yes
P3B Mn4B P4B 102.9(2) . . . yes
P3B Mn4B C16B 86.2(5) . . . yes
P3B Mn4B C17B 84.7(3) . . . yes
P3B Mn4B C18B 117.9(4) . . . yes
P3B Mn4B C19B 147.1(4) . . . yes
P3B Mn4B C20B 120.7(4) . . . yes
Mn1 C1 C2 71.7(5) . . . yes
Mn1 C1 C5 71.2(5) . . . yes
Mn1 C1 H1 123.00 . . . no
C2 C1 C5 107.2(7) . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mn1 C2 C1 70.5(6) . . . yes
Mn1 C2 C3 71.3(5) . . . yes
Mn1 C2 H2 124.00 . . . no
C1 C2 C3 108.8(8) . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mn1 C3 C2 71.1(5) . . . yes
Mn1 C3 C4 70.5(4) . . . yes
Mn1 C3 H3 124.00 . . . no
C2 C3 C4 107.9(7) . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mn1 C4 C3 71.3(4) . . . yes
Mn1 C4 C5 71.2(4) . . . yes
Mn1 C4 H4 123.00 . . . no
C3 C4 C5 107.5(5) . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Mn1 C5 C1 70.5(4) . . . yes
Mn1 C5 C4 71.0(4) . . . yes
Mn1 C5 H5 124.00 . . . no
C1 C5 C4 108.5(6) . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mn2 C6 C7 71.5(3) . . . yes
Mn2 C6 C10 71.6(4) . . . yes
Mn2 C6 H6 122.00 . . . no
C7 C6 C10 106.4(6) . . . no
C7 C6 H6 127.00 . . . no
C10 C6 H6 127.00 . . . no
Mn2 C7 C6 70.4(3) . . . yes
Mn2 C7 C8 71.2(4) . . . yes
Mn2 C7 H7 124.00 . . . no
C6 C7 C8 107.3(5) . . . no
C6 C7 H7 126.00 . . . no
C8 C7 H7 126.00 . . . no
Mn2 C8 C7 71.8(3) . . . yes
Mn2 C8 C9 71.6(4) . . . yes
Mn2 C8 H8 123.00 . . . no
C7 C8 C9 108.7(5) . . . no
C7 C8 H8 126.00 . . . no
C9 C8 H8 126.00 . . . no
Mn2 C9 C8 70.8(4) . . . yes
Mn2 C9 C10 71.6(4) . . . yes
Mn2 C9 H9 123.00 . . . no
C8 C9 C10 107.5(6) . . . no
C8 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
Mn2 C10 C6 70.9(4) . . . yes
Mn2 C10 C9 72.1(4) . . . yes
Mn2 C10 H10 124.00 . . . no
C6 C10 C9 110.1(6) . . . no
C6 C10 H10 125.00 . . . no
C9 C10 H10 125.00 . . . no
Mn3 C11 C12 71.6(4) . . . yes
Mn3 C11 C15 70.8(3) . . . yes
Mn3 C11 H11 122.00 . . . no
C12 C11 C15 106.1(5) . . . no
C12 C11 H11 127.00 . . . no
C15 C11 H11 127.00 . . . no
Mn3 C12 C11 71.2(4) . . . yes
Mn3 C12 C13 71.0(4) . . . yes
Mn3 C12 H12 124.00 . . . no
C11 C12 C13 109.4(6) . . . no
C11 C12 H12 125.00 . . . no
C13 C12 H12 125.00 . . . no
Mn3 C13 C12 71.5(4) . . . yes
Mn3 C13 C14 71.6(4) . . . yes
Mn3 C13 H13 123.00 . . . no
C12 C13 C14 108.6(6) . . . no
C12 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
Mn3 C14 C13 71.0(4) . . . yes
Mn3 C14 C15 71.1(4) . . . yes
Mn3 C14 H14 123.00 . . . no
C13 C14 C15 107.3(6) . . . no
C13 C14 H14 126.00 . . . no
C15 C14 H14 126.00 . . . no
Mn3 C15 C11 70.6(3) . . . yes
Mn3 C15 C14 71.5(4) . . . yes
Mn3 C15 H15 124.00 . . . no
C11 C15 C14 108.7(6) . . . no
C11 C15 H15 126.00 . . . no
C14 C15 H15 126.00 . . . no
Mn4 C16 C17 70.8(4) . . . yes
Mn4 C16 C20 70.9(3) . . . yes
Mn4 C16 H16 124.00 . . . no
C17 C16 C20 108.7(5) . . . no
C17 C16 H16 126.00 . . . no
C20 C16 H16 126.00 . . . no
Mn4 C17 C16 71.3(4) . . . yes
Mn4 C17 C18 71.4(4) . . . yes
Mn4 C17 H17 122.00 . . . no
C16 C17 C18 106.5(6) . . . no
C16 C17 H17 127.00 . . . no
C18 C17 H17 127.00 . . . no
Mn4 C18 C17 70.4(4) . . . yes
Mn4 C18 C19 71.6(4) . . . yes
Mn4 C18 H18 124.00 . . . no
C17 C18 C19 108.4(6) . . . no
C17 C18 H18 126.00 . . . no
C19 C18 H18 126.00 . . . no
Mn4 C19 C18 71.8(4) . . . yes
Mn4 C19 C20 70.6(4) . . . yes
Mn4 C19 H19 124.00 . . . no
C18 C19 C20 109.1(6) . . . no
C18 C19 H19 125.00 . . . no
C20 C19 H19 125.00 . . . no
Mn4 C20 C16 71.6(3) . . . yes
Mn4 C20 C19 71.5(4) . . . yes
Mn4 C20 H20 122.00 . . . no
C16 C20 C19 107.2(5) . . . no
C16 C20 H20 126.00 . . . no
C19 C20 H20 126.00 . . . no
Mn5 C21 C22 71.2(2) . . . yes
Mn5 C21 C25 71.3(3) . . . yes
Mn5 C21 H21 123.00 . . . no
C22 C21 C25 108.7(4) . . . no
C22 C21 H21 126.00 . . . no
C25 C21 H21 126.00 . . . no
Mn5 C22 C21 71.3(2) . . . yes
Mn5 C22 C23 70.2(2) . . . yes
Mn5 C22 H22 124.00 . . . no
C21 C22 C23 108.4(4) . . . no
C21 C22 H22 126.00 . . . no
C23 C22 H22 126.00 . . . no
Mn5 C23 C22 70.8(2) . . . yes
Mn5 C23 C24 71.1(2) . . . yes
Mn5 C23 H23 123.00 . . . no
C22 C23 C24 106.5(4) . . . no
C22 C23 H23 127.00 . . . no
C24 C23 H23 127.00 . . . no
Mn5 C24 C23 70.9(2) . . . yes
Mn5 C24 C25 71.4(3) . . . yes
Mn5 C24 H24 124.00 . . . no
C23 C24 C25 109.0(4) . . . no
C23 C24 H24 125.00 . . . no
C25 C24 H24 126.00 . . . no
Mn5 C25 C21 70.7(2) . . . yes
Mn5 C25 C24 70.2(2) . . . yes
Mn5 C25 H25 124.00 . . . no
C21 C25 C24 107.3(4) . . . no
C21 C25 H25 126.00 . . . no
C24 C25 H25 126.00 . . . no
Mn6 C26 C27 71.7(2) . . . yes
Mn6 C26 C30 69.8(2) . . . yes
Mn6 C26 H26 124.00 . . . no
C27 C26 C30 107.6(4) . . . no
C27 C26 H26 126.00 . . . no
C30 C26 H26 126.00 . . . no
Mn6 C27 C26 70.6(2) . . . yes
Mn6 C27 C28 71.1(2) . . . yes
Mn6 C27 H27 124.00 . . . no
C26 C27 C28 108.8(4) . . . no
C26 C27 H27 126.00 . . . no
C28 C27 H27 126.00 . . . no
Mn6 C28 C27 71.0(2) . . . yes
Mn6 C28 C29 70.0(3) . . . yes
Mn6 C28 H28 124.00 . . . no
C27 C28 C29 107.4(4) . . . no
C27 C28 H28 126.00 . . . no
C29 C28 H28 126.00 . . . no
Mn6 C29 C28 71.5(3) . . . yes
Mn6 C29 C30 70.3(2) . . . yes
Mn6 C29 H29 124.00 . . . no
C28 C29 C30 108.0(4) . . . no
C28 C29 H29 126.00 . . . no
C30 C29 H29 126.00 . . . no
Mn6 C30 C26 71.4(2) . . . yes
Mn6 C30 C29 71.7(3) . . . yes
Mn6 C30 H30 123.00 . . . no
C26 C30 C29 108.3(4) . . . no
C26 C30 H30 126.00 . . . no
C29 C30 H30 126.00 . . . no
Mn5 C31 O1 177.1(3) . . . yes
Mn5 C32 O2 177.1(3) . . . yes
Mn6 C33 O3 177.5(3) . . . yes
Mn6 C34 O4 176.3(3) . . . yes
Mn2B P4B Mn3B 75.4(2) . . . yes
Mn2B P4B Mn4B 75.7(2) . . . yes
Mn3B P4B Mn4B 75.40(19) . . . yes
Mn1B C1B C2B 73.1(13) . . . yes
Mn1B C1B C5B 69.2(11) . . . yes
Mn1B C1B H1B 123.00 . . . no
C2B C1B C5B 108.0(18) . . . no
C2B C1B H1B 126.00 . . . no
C5B C1B H1B 126.00 . . . no
Mn1B C2B C1B 69.3(13) . . . yes
Mn1B C2B C3B 70.8(12) . . . yes
Mn1B C2B H2B 125.00 . . . no
C1B C2B C3B 107.8(18) . . . no
C1B C2B H2B 126.00 . . . no
C3B C2B H2B 126.00 . . . no
Mn1B C3B C2B 72.0(12) . . . yes
Mn1B C3B C4B 69.0(10) . . . yes
Mn1B C3B H3B 125.00 . . . no
C2B C3B C4B 108.1(16) . . . no
C2B C3B H3B 126.00 . . . no
C4B C3B H3B 126.00 . . . no
Mn1B C4B C3B 73.2(11) . . . yes
Mn1B C4B C5B 69.9(11) . . . yes
Mn1B C4B H4B 123.00 . . . no
C3B C4B C5B 108.1(15) . . . no
C3B C4B H4B 126.00 . . . no
C5B C4B H4B 126.00 . . . no
Mn1B C5B C1B 72.4(12) . . . yes
Mn1B C5B C4B 71.5(10) . . . yes
Mn1B C5B H5B 122.00 . . . no
C1B C5B C4B 107.9(16) . . . no
C1B C5B H5B 126.00 . . . no
C4B C5B H5B 126.00 . . . no
Mn2B C6B C7B 71.5(8) . . . yes
Mn2B C6B C10B 70.1(7) . . . yes
Mn2B C6B H6B 124.00 . . . no
C7B C6B C10B 108.0(11) . . . no
C7B C6B H6B 126.00 . . . no
C10B C6B H6B 126.00 . . . no
Mn2B C7B C6B 70.7(7) . . . yes
Mn2B C7B C8B 70.4(8) . . . yes
Mn2B C7B H7B 125.00 . . . no
C6B C7B C8B 108.0(11) . . . no
C6B C7B H7B 126.00 . . . no
C8B C7B H7B 126.00 . . . no
Mn2B C8B C7B 71.7(7) . . . yes
Mn2B C8B C9B 70.1(7) . . . yes
Mn2B C8B H8B 124.00 . . . no
C7B C8B C9B 108.0(11) . . . no
C7B C8B H8B 126.00 . . . no
C9B C8B H8B 126.00 . . . no
Mn2B C9B C8B 71.7(7) . . . yes
Mn2B C9B C10B 71.0(7) . . . yes
Mn2B C9B H9B 123.00 . . . no
C8B C9B C10B 108.0(11) . . . no
C8B C9B H9B 126.00 . . . no
C10B C9B H9B 126.00 . . . no
Mn2B C10B C6B 71.8(7) . . . yes
Mn2B C10B C9B 70.6(7) . . . yes
Mn2B C10B H10B 123.00 . . . no
C6B C10B C9B 108.0(11) . . . no
C6B C10B H10B 126.00 . . . no
C9B C10B H10B 126.00 . . . no
Mn3B C11B C12B 70.8(7) . . . yes
Mn3B C11B C15B 71.4(7) . . . yes
Mn3B C11B H11B 123.00 . . . no
C12B C11B C15B 108.0(11) . . . no
C12B C11B H11B 126.00 . . . no
C15B C11B H11B 126.00 . . . no
Mn3B C12B C11B 71.3(7) . . . yes
Mn3B C12B C13B 71.2(8) . . . yes
Mn3B C12B H12B 123.00 . . . no
C11B C12B C13B 108.0(12) . . . no
C11B C12B H12B 126.00 . . . no
C13B C12B H12B 126.00 . . . no
Mn3B C13B C12B 70.9(9) . . . yes
Mn3B C13B C14B 71.4(9) . . . yes
Mn3B C13B H13B 123.00 . . . no
C12B C13B C14B 108.0(12) . . . no
C12B C13B H13B 126.00 . . . no
C14B C13B H13B 126.00 . . . no
Mn3B C14B C13B 70.8(9) . . . yes
Mn3B C14B C15B 71.2(8) . . . yes
Mn3B C14B H14B 124.00 . . . no
C13B C14B C15B 108.0(12) . . . no
C13B C14B H14B 126.00 . . . no
C15B C14B H14B 126.00 . . . no
Mn3B C15B C11B 70.8(7) . . . yes
Mn3B C15B C14B 71.0(8) . . . yes
Mn3B C15B H15B 124.00 . . . no
C11B C15B C14B 108.0(11) . . . no
C11B C15B H15B 126.00 . . . no
C14B C15B H15B 126.00 . . . no
Mn4B C16B C17B 71.1(8) . . . yes
Mn4B C16B C20B 71.0(8) . . . yes
Mn4B C16B H16B 124.00 . . . no
C17B C16B C20B 108.0(12) . . . no
C17B C16B H16B 126.00 . . . no
C20B C16B H16B 126.00 . . . no
Mn4B C17B C16B 70.8(8) . . . yes
Mn4B C17B C18B 71.1(7) . . . yes
Mn4B C17B H17B 124.00 . . . no
C16B C17B C18B 108.0(11) . . . no
C16B C17B H17B 126.00 . . . no
C18B C17B H17B 126.00 . . . no
Mn4B C18B C17B 70.9(7) . . . yes
Mn4B C18B C19B 71.0(6) . . . yes
Mn4B C18B H18B 124.00 . . . no
C17B C18B C19B 108.1(10) . . . no
C17B C18B H18B 126.00 . . . no
C19B C18B H18B 126.00 . . . no
Mn4B C19B C18B 71.0(6) . . . yes
Mn4B C19B C20B 70.8(7) . . . yes
Mn4B C19B H19B 124.00 . . . no
C18B C19B C20B 108.0(10) . . . no
C18B C19B H19B 126.00 . . . no
C20B C19B H19B 126.00 . . . no
Mn4B C20B C16B 70.9(8) . . . yes
Mn4B C20B C19B 71.2(7) . . . yes
Mn4B C20B H20B 124.00 . . . no
C16B C20B C19B 108.0(11) . . . no
C16B C20B H20B 126.00 . . . no
C19B C20B H20B 126.00 . . . no
Mn1B P3B Mn3B 75.2(4) . . . yes
Mn1B P3B Mn4B 75.1(4) . . . yes
Mn3B P3B Mn4B 75.4(2) . . . yes
Cl1 C35 Cl2 111.1(3) . . . yes
Cl1 C35 H35A 109.00 . . . no
Cl1 C35 H35B 109.00 . . . no
Cl2 C35 H35A 109.00 . . . no
Cl2 C35 H35B 109.00 . . . no
H35A C35 H35B 108.00 . . . no
Cl3 C36 Cl4 111.6(4) . . . yes
Cl3 C36 H36A 109.00 . . . no
Cl3 C36 H36B 109.00 . . . no
Cl4 C36 H36A 109.00 . . . no
Cl4 C36 H36B 109.00 . . . no
H36A C36 H36B 108.00 . . . no
Cl3B C36B Cl4B 113.9(10) . . . yes
Cl3B C36B H36C 109.00 . . . no
Cl3B C36B H36D 109.00 . . . no
Cl4B C36B H36C 109.00 . . . no
Cl4B C36B H36D 109.00 . . . no
H36C C36B H36D 108.00 . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C25 H25 O3 0.9300 2.5300 3.435(6) 166.00 1_455 yes
C11 H11 O4 0.9300 2.4600 3.367(7) 166.00 1_545 yes
C16 H16 Cl4 0.9300 2.7100 3.401(6) 132.00 2_557 yes
C20 H20 O3 0.9300 2.5800 3.232(6) 128.00 . yes
C35 H35A O1 0.9700 2.5500 3.469(5) 159.00 . yes
C35 H35B O3 0.9700 2.4200 3.279(6) 148.00 1_445 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 C1 C2 C3 -61.3(6) . . . . no
Mn1 C1 C5 C4 61.1(5) . . . . no
Mn1 C2 C3 C4 -61.3(5) . . . . no
Mn1 C3 C4 C5 -62.4(5) . . . . no
Mn1 C4 C5 C1 -60.8(5) . . . . no
Mn2 C6 C7 C8 62.0(4) . . . . no
Mn2 C6 C10 C9 -61.8(5) . . . . no
Mn2 C7 C8 C9 62.4(5) . . . . no
Mn2 C8 C9 C10 62.7(5) . . . . no
Mn2 C9 C10 C6 61.0(5) . . . . no
Mn3 C11 C12 C13 -61.1(5) . . . . no
Mn3 C11 C15 C14 61.7(5) . . . . no
Mn3 C12 C13 C14 -62.4(5) . . . . no
Mn3 C13 C14 C15 -62.2(5) . . . . no
Mn3 C14 C15 C11 -61.1(4) . . . . no
Mn4 C16 C17 C18 -63.2(5) . . . . no
Mn4 C16 C20 C19 63.1(5) . . . . no
Mn4 C17 C18 C19 -61.8(5) . . . . no
Mn4 C18 C19 C20 -61.1(5) . . . . no
Mn4 C19 C20 C16 -63.2(4) . . . . no
Mn5 C21 C22 C23 60.6(3) . . . . no
Mn5 C21 C25 C24 -61.0(3) . . . . no
Mn5 C22 C23 C24 62.5(2) . . . . no
Mn5 C23 C24 C25 61.6(3) . . . . no
Mn5 C24 C25 C21 61.3(3) . . . . no
Mn6 C26 C27 C28 61.1(3) . . . . no
Mn6 C26 C30 C29 -62.6(3) . . . . no
Mn6 C27 C28 C29 60.9(3) . . . . no
Mn6 C28 C29 C30 61.1(3) . . . . no
Mn6 C29 C30 C26 62.4(3) . . . . no
P1 Mn1 P2 Mn2 19.27(8) . . . . no
P1 Mn1 P2 Mn4 96.62(10) . . . . no
P1 Mn1 P2 Mn6 -123.60(9) . . . . no
P1 Mn1 P3 Mn3 -12.86(13) . . . . no
P1 Mn1 P3 Mn4 -92.71(14) . . . . no
P1 Mn1 C1 C2 -70.4(5) . . . . no
P1 Mn1 C1 C5 173.3(4) . . . . no
P1 Mn1 C2 C1 111.8(5) . . . . no
P1 Mn1 C2 C3 -129.5(5) . . . . no
P1 Mn1 C3 C2 55.0(5) . . . . no
P1 Mn1 C3 C4 172.7(3) . . . . no
P1 Mn1 C4 C3 -12.8(6) . . . . no
P1 Mn1 C4 C5 104.0(5) . . . . no
P1 Mn1 C5 C1 -9.9(7) . . . . no
P1 Mn1 C5 C4 -128.5(4) . . . . no
P1 Mn2 P2 Mn1 -19.46(9) . . . . no
P1 Mn2 P2 Mn4 -95.56(6) . . . . no
P1 Mn2 P2 Mn6 120.06(8) . . . . no
P1 Mn2 P4 Mn3 12.24(7) . . . . no
P1 Mn2 P4 Mn4 92.07(7) . . . . no
P1 Mn2 C6 C7 73.4(4) . . . . no
P1 Mn2 C6 C10 -171.5(4) . . . . no
P1 Mn2 C7 C6 -107.5(4) . . . . no
P1 Mn2 C7 C8 135.4(4) . . . . no
P1 Mn2 C8 C7 -48.8(4) . . . . no
P1 Mn2 C8 C9 -166.5(3) . . . . no
P1 Mn2 C9 C8 23.7(6) . . . . no
P1 Mn2 C9 C10 -93.1(5) . . . . no
P1 Mn2 C10 C6 11.8(5) . . . . no
P1 Mn2 C10 C9 131.4(4) . . . . no
P1 Mn3 P3 Mn1 12.63(13) . . . . no
P1 Mn3 P3 Mn4 90.19(7) . . . . no
P1 Mn3 P4 Mn2 -11.92(7) . . . . no
P1 Mn3 P4 Mn4 -90.06(6) . . . . no
P1 Mn3 C11 C12 -63.2(4) . . . . no
P1 Mn3 C11 C15 -178.3(3) . . . . no
P1 Mn3 C12 C11 120.1(3) . . . . no
P1 Mn3 C12 C13 -120.8(4) . . . . no
P1 Mn3 C13 C12 62.6(4) . . . . no
P1 Mn3 C13 C14 -179.7(4) . . . . no
P1 Mn3 C14 C13 0.5(6) . . . . no
P1 Mn3 C14 C15 117.3(4) . . . . no
P1 Mn3 C15 C11 2.7(5) . . . . no
P1 Mn3 C15 C14 -115.7(4) . . . . no
P1 Mn5 C21 C22 120.1(2) . . . . no
P1 Mn5 C21 C25 -121.7(2) . . . . no
P1 Mn5 C22 C21 -66.2(2) . . . . no
P1 Mn5 C22 C23 175.3(2) . . . . no
P1 Mn5 C23 C22 -8.4(4) . . . . no
P1 Mn5 C23 C24 -124.3(2) . . . . no
P1 Mn5 C24 C23 122.9(2) . . . . no
P1 Mn5 C24 C25 4.2(4) . . . . no
P1 Mn5 C25 C21 64.9(3) . . . . no
P1 Mn5 C25 C24 -177.7(2) . . . . no
P2 Mn1 P1 Mn2 -19.05(8) . . . . no
P2 Mn1 P1 Mn3 -95.31(10) . . . . no
P2 Mn1 P1 Mn5 123.86(10) . . . . no
P2 Mn1 P3 Mn3 90.82(12) . . . . no
P2 Mn1 P3 Mn4 10.97(10) . . . . no
P2 Mn1 C1 C2 -171.4(5) . . . . no
P2 Mn1 C1 C5 72.3(5) . . . . no
P2 Mn1 C2 C1 12.2(7) . . . . no
P2 Mn1 C2 C3 131.0(5) . . . . no
P2 Mn1 C3 C2 -97.8(6) . . . . no
P2 Mn1 C3 C4 19.9(6) . . . . no
P2 Mn1 C4 C3 -168.8(4) . . . . no
P2 Mn1 C4 C5 -52.0(4) . . . . no
P2 Mn1 C5 C1 -109.0(5) . . . . no
P2 Mn1 C5 C4 132.4(4) . . . . no
P2 Mn2 P1 Mn1 19.60(10) . . . . no
P2 Mn2 P1 Mn3 96.34(7) . . . . no
P2 Mn2 P1 Mn5 -118.48(7) . . . . no
P2 Mn2 P4 Mn3 -93.59(8) . . . . no
P2 Mn2 P4 Mn4 -13.77(7) . . . . no
P2 Mn2 C6 C7 175.8(4) . . . . no
P2 Mn2 C6 C10 -69.1(4) . . . . no
P2 Mn2 C7 C6 -6.1(5) . . . . no
P2 Mn2 C7 C8 -123.1(4) . . . . no
P2 Mn2 C8 C7 104.8(4) . . . . no
P2 Mn2 C8 C9 -13.0(5) . . . . no
P2 Mn2 C9 C8 172.1(3) . . . . no
P2 Mn2 C9 C10 55.3(4) . . . . no
P2 Mn2 C10 C6 112.4(4) . . . . no
P2 Mn2 C10 C9 -128.0(4) . . . . no
P2 Mn4 P3 Mn1 -10.93(10) . . . . no
P2 Mn4 P3 Mn3 -89.17(7) . . . . no
P2 Mn4 P4 Mn2 13.30(7) . . . . no
P2 Mn4 P4 Mn3 90.97(6) . . . . no
P2 Mn4 C16 C17 132.0(4) . . . . no
P2 Mn4 C16 C20 13.3(4) . . . . no
P2 Mn4 C17 C16 -98.5(5) . . . . no
P2 Mn4 C17 C18 17.0(7) . . . . no
P2 Mn4 C18 C17 -170.6(4) . . . . no
P2 Mn4 C18 C19 -52.4(4) . . . . no
P2 Mn4 C19 C18 132.3(4) . . . . no
P2 Mn4 C19 C20 -108.9(3) . . . . no
P2 Mn4 C20 C16 -170.7(3) . . . . no
P2 Mn4 C20 C19 73.3(4) . . . . no
P2 Mn6 C26 C27 69.3(3) . . . . no
P2 Mn6 C26 C30 -173.2(2) . . . . no
P2 Mn6 C27 C26 -118.2(2) . . . . no
P2 Mn6 C27 C28 123.0(2) . . . . no
P2 Mn6 C28 C27 -65.2(2) . . . . no
P2 Mn6 C28 C29 177.4(2) . . . . no
P2 Mn6 C29 C28 -5.0(4) . . . . no
P2 Mn6 C29 C30 -122.8(3) . . . . no
P2 Mn6 C30 C26 12.2(4) . . . . no
P2 Mn6 C30 C29 129.5(3) . . . . no
P3 Mn1 P1 Mn2 88.77(15) . . . . no
P3 Mn1 P1 Mn3 12.51(12) . . . . no
P3 Mn1 P1 Mn5 -128.33(10) . . . . no
P3 Mn1 P2 Mn2 -88.12(12) . . . . no
P3 Mn1 P2 Mn4 -10.77(10) . . . . no
P3 Mn1 P2 Mn6 129.01(10) . . . . no
P3 Mn1 C1 C2 60.4(7) . . . . no
P3 Mn1 C1 C5 -55.9(7) . . . . no
P3 Mn1 C2 C1 -144.2(5) . . . . no
P3 Mn1 C2 C3 -25.4(5) . . . . no
P3 Mn1 C3 C2 157.3(5) . . . . no
P3 Mn1 C3 C4 -85.0(3) . . . . no
P3 Mn1 C4 C3 88.9(4) . . . . no
P3 Mn1 C4 C5 -154.2(4) . . . . no
P3 Mn1 C5 C1 146.7(5) . . . . no
P3 Mn1 C5 C4 28.2(4) . . . . no
P3 Mn3 P1 Mn1 -12.69(13) . . . . no
P3 Mn3 P1 Mn2 -93.14(9) . . . . no
P3 Mn3 P1 Mn5 122.20(8) . . . . no
P3 Mn3 P4 Mn2 95.58(9) . . . . no
P3 Mn3 P4 Mn4 17.44(7) . . . . no
P3 Mn3 C11 C12 -167.8(4) . . . . no
P3 Mn3 C11 C15 77.1(3) . . . . no
P3 Mn3 C12 C11 15.3(4) . . . . no
P3 Mn3 C12 C13 134.5(4) . . . . no
P3 Mn3 C13 C12 -82.2(5) . . . . no
P3 Mn3 C13 C14 35.5(6) . . . . no
P3 Mn3 C14 C13 -159.0(4) . . . . no
P3 Mn3 C14 C15 -42.2(4) . . . . no
P3 Mn3 C15 C11 -100.7(3) . . . . no
P3 Mn3 C15 C14 140.9(4) . . . . no
P3 Mn4 P2 Mn1 10.91(10) . . . . no
P3 Mn4 P2 Mn2 91.50(8) . . . . no
P3 Mn4 P2 Mn6 -124.54(8) . . . . no
P3 Mn4 P4 Mn2 -95.04(8) . . . . no
P3 Mn4 P4 Mn3 -17.37(7) . . . . no
P3 Mn4 C16 C17 -126.2(4) . . . . no
P3 Mn4 C16 C20 115.1(3) . . . . no
P3 Mn4 C17 C16 54.8(4) . . . . no
P3 Mn4 C17 C18 170.3(4) . . . . no
P3 Mn4 C18 C17 -15.0(6) . . . . no
P3 Mn4 C18 C19 103.2(4) . . . . no
P3 Mn4 C19 C18 -119.0(4) . . . . no
P3 Mn4 C19 C20 -0.2(5) . . . . no
P3 Mn4 C20 C16 -64.1(3) . . . . no
P3 Mn4 C20 C19 179.9(3) . . . . no
P4 Mn2 P1 Mn1 -88.68(11) . . . . no
P4 Mn2 P1 Mn3 -11.95(7) . . . . no
P4 Mn2 P1 Mn5 133.23(7) . . . . no
P4 Mn2 P2 Mn1 89.53(10) . . . . no
P4 Mn2 P2 Mn4 13.43(7) . . . . no
P4 Mn2 P2 Mn6 -130.95(7) . . . . no
P4 Mn2 C6 C7 -54.1(5) . . . . no
P4 Mn2 C6 C10 61.0(5) . . . . no
P4 Mn2 C7 C6 147.8(3) . . . . no
P4 Mn2 C7 C8 30.7(4) . . . . no
P4 Mn2 C8 C7 -152.0(4) . . . . no
P4 Mn2 C8 C9 90.3(4) . . . . no
P4 Mn2 C9 C8 -84.8(3) . . . . no
P4 Mn2 C9 C10 158.4(4) . . . . no
P4 Mn2 C10 C6 -143.9(3) . . . . no
P4 Mn2 C10 C9 -24.3(4) . . . . no
P4 Mn3 P1 Mn1 92.41(13) . . . . no
P4 Mn3 P1 Mn2 11.95(7) . . . . no
P4 Mn3 P1 Mn5 -132.71(7) . . . . no
P4 Mn3 P3 Mn1 -94.94(13) . . . . no
P4 Mn3 P3 Mn4 -17.39(7) . . . . no
P4 Mn3 C11 C12 81.8(5) . . . . no
P4 Mn3 C11 C15 -33.3(5) . . . . no
P4 Mn3 C12 C11 -135.1(3) . . . . no
P4 Mn3 C12 C13 -15.9(5) . . . . no
P4 Mn3 C13 C12 167.4(4) . . . . no
P4 Mn3 C13 C14 -74.8(4) . . . . no
P4 Mn3 C14 C13 102.7(4) . . . . no
P4 Mn3 C14 C15 -140.5(4) . . . . no
P4 Mn3 C15 C11 160.6(3) . . . . no
P4 Mn3 C15 C14 42.2(4) . . . . no
P4 Mn4 P2 Mn1 -94.05(10) . . . . no
P4 Mn4 P2 Mn2 -13.46(7) . . . . no
P4 Mn4 P2 Mn6 130.50(7) . . . . no
P4 Mn4 P3 Mn1 95.67(10) . . . . no
P4 Mn4 P3 Mn3 17.43(7) . . . . no
P4 Mn4 C16 C17 -29.3(4) . . . . no
P4 Mn4 C16 C20 -148.0(3) . . . . no
P4 Mn4 C17 C16 154.6(4) . . . . no
P4 Mn4 C17 C18 -89.9(4) . . . . no
P4 Mn4 C18 C17 87.1(4) . . . . no
P4 Mn4 C18 C19 -154.7(4) . . . . no
P4 Mn4 C19 C18 29.1(5) . . . . no
P4 Mn4 C19 C20 147.9(3) . . . . no
P4 Mn4 C20 C16 57.8(4) . . . . no
P4 Mn4 C20 C19 -58.2(5) . . . . no
C1 Mn1 P1 Mn2 -119.3(3) . . . . no
C1 Mn1 P1 Mn3 164.5(3) . . . . no
C1 Mn1 P1 Mn5 23.6(3) . . . . no
C1 Mn1 P2 Mn2 121.2(3) . . . . no
C1 Mn1 P2 Mn4 -161.5(3) . . . . no
C1 Mn1 P2 Mn6 -21.7(3) . . . . no
C1 Mn1 P3 Mn3 -142.7(5) . . . . no
C1 Mn1 P3 Mn4 137.5(5) . . . . no
C1 Mn1 C2 C3 118.8(7) . . . . no
C1 Mn1 C3 C2 -36.9(5) . . . . no
C1 Mn1 C3 C4 80.8(4) . . . . no
C1 Mn1 C4 C3 -79.6(4) . . . . no
C1 Mn1 C4 C5 37.3(4) . . . . no
C1 Mn1 C5 C4 -118.6(6) . . . . no
C1 C2 C3 Mn1 60.8(7) . . . . no
C1 C2 C3 C4 -0.5(9) . . . . no
C2 Mn1 P1 Mn2 -154.7(3) . . . . no
C2 Mn1 P1 Mn3 129.1(3) . . . . no
C2 Mn1 P1 Mn5 -11.8(3) . . . . no
C2 Mn1 P2 Mn2 113.7(4) . . . . no
C2 Mn1 P2 Mn4 -169.0(4) . . . . no
C2 Mn1 P2 Mn6 -29.2(4) . . . . no
C2 Mn1 P3 Mn3 -106.1(3) . . . . no
C2 Mn1 P3 Mn4 174.1(3) . . . . no
C2 Mn1 C1 C5 -116.3(7) . . . . no
C2 Mn1 C3 C4 117.7(6) . . . . no
C2 Mn1 C4 C3 -37.2(4) . . . . no
C2 Mn1 C4 C5 79.6(5) . . . . no
C2 Mn1 C5 C1 38.1(5) . . . . no
C2 Mn1 C5 C4 -80.5(5) . . . . no
C2 C1 C5 Mn1 -63.0(6) . . . . no
C2 C1 C5 C4 -1.9(9) . . . . no
C2 C3 C4 Mn1 61.6(6) . . . . no
C2 C3 C4 C5 -0.7(8) . . . . no
C3 Mn1 P1 Mn2 175.3(2) . . . . no
C3 Mn1 P1 Mn3 99.0(2) . . . . no
C3 Mn1 P1 Mn5 -41.8(3) . . . . no
C3 Mn1 P2 Mn2 173.4(5) . . . . no
C3 Mn1 P2 Mn4 -109.2(4) . . . . no
C3 Mn1 P2 Mn6 30.6(5) . . . . no
C3 Mn1 P3 Mn3 -121.4(2) . . . . no
C3 Mn1 P3 Mn4 158.8(2) . . . . no
C3 Mn1 C1 C2 36.7(5) . . . . no
C3 Mn1 C1 C5 -79.5(5) . . . . no
C3 Mn1 C2 C1 -118.8(7) . . . . no
C3 Mn1 C4 C5 116.8(5) . . . . no
C3 Mn1 C5 C1 80.4(5) . . . . no
C3 Mn1 C5 C4 -38.1(4) . . . . no
C3 C4 C5 Mn1 62.4(4) . . . . no
C3 C4 C5 C1 1.7(8) . . . . no
C4 Mn1 P1 Mn2 -176.4(4) . . . . no
C4 Mn1 P1 Mn3 107.4(4) . . . . no
C4 Mn1 P1 Mn5 -33.5(5) . . . . no
C4 Mn1 P2 Mn2 -173.5(2) . . . . no
C4 Mn1 P2 Mn4 -96.20(19) . . . . no
C4 Mn1 P2 Mn6 43.6(2) . . . . no
C4 Mn1 P3 Mn3 -160.0(2) . . . . no
C4 Mn1 P3 Mn4 120.2(2) . . . . no
C4 Mn1 C1 C2 79.5(5) . . . . no
C4 Mn1 C1 C5 -36.8(4) . . . . no
C4 Mn1 C2 C1 -81.1(5) . . . . no
C4 Mn1 C2 C3 37.7(4) . . . . no
C4 Mn1 C3 C2 -117.7(6) . . . . no
C4 Mn1 C5 C1 118.6(6) . . . . no
C5 Mn1 P1 Mn2 -113.1(4) . . . . no
C5 Mn1 P1 Mn3 170.7(4) . . . . no
C5 Mn1 P1 Mn5 29.8(5) . . . . no
C5 Mn1 P2 Mn2 157.5(2) . . . . no
C5 Mn1 P2 Mn4 -125.2(2) . . . . no
C5 Mn1 P2 Mn6 14.6(2) . . . . no
C5 Mn1 P3 Mn3 -177.0(3) . . . . no
C5 Mn1 P3 Mn4 103.1(3) . . . . no
C5 Mn1 C1 C2 116.3(7) . . . . no
C5 Mn1 C2 C1 -38.6(5) . . . . no
C5 Mn1 C2 C3 80.3(5) . . . . no
C5 Mn1 C3 C2 -79.9(5) . . . . no
C5 Mn1 C3 C4 37.8(3) . . . . no
C5 Mn1 C4 C3 -116.8(5) . . . . no
C5 C1 C2 Mn1 62.7(6) . . . . no
C5 C1 C2 C3 1.5(10) . . . . no
C6 Mn2 P1 Mn1 120.84(17) . . . . no
C6 Mn2 P1 Mn3 -162.43(16) . . . . no
C6 Mn2 P1 Mn5 -17.25(18) . . . . no
C6 Mn2 P2 Mn1 -118.73(17) . . . . no
C6 Mn2 P2 Mn4 165.17(16) . . . . no
C6 Mn2 P2 Mn6 20.79(18) . . . . no
C6 Mn2 P4 Mn3 137.6(3) . . . . no
C6 Mn2 P4 Mn4 -142.6(3) . . . . no
C6 Mn2 C7 C8 -117.1(5) . . . . no
C6 Mn2 C8 C7 38.2(4) . . . . no
C6 Mn2 C8 C9 -79.6(4) . . . . no
C6 Mn2 C9 C8 80.1(4) . . . . no
C6 Mn2 C9 C10 -36.7(4) . . . . no
C6 Mn2 C10 C9 119.6(6) . . . . no
C6 C7 C8 Mn2 -61.5(4) . . . . no
C6 C7 C8 C9 0.9(7) . . . . no
C7 Mn2 P1 Mn1 157.2(2) . . . . no
C7 Mn2 P1 Mn3 -126.1(2) . . . . no
C7 Mn2 P1 Mn5 19.1(2) . . . . no
C7 Mn2 P2 Mn1 -114.9(3) . . . . no
C7 Mn2 P2 Mn4 169.0(3) . . . . no
C7 Mn2 P2 Mn6 24.6(3) . . . . no
C7 Mn2 P4 Mn3 104.3(2) . . . . no
C7 Mn2 P4 Mn4 -175.9(2) . . . . no
C7 Mn2 C6 C10 115.1(6) . . . . no
C7 Mn2 C8 C9 -117.8(6) . . . . no
C7 Mn2 C9 C8 36.9(4) . . . . no
C7 Mn2 C9 C10 -79.8(5) . . . . no
C7 Mn2 C10 C6 -39.1(4) . . . . no
C7 Mn2 C10 C9 80.5(5) . . . . no
C7 C6 C10 Mn2 63.5(4) . . . . no
C7 C6 C10 C9 1.7(7) . . . . no
C7 C8 C9 Mn2 -62.6(5) . . . . no
C7 C8 C9 C10 0.1(8) . . . . no
C8 Mn2 P1 Mn1 -175.80(19) . . . . no
C8 Mn2 P1 Mn3 -99.06(17) . . . . no
C8 Mn2 P1 Mn5 46.12(19) . . . . no
C8 Mn2 P2 Mn1 -174.5(3) . . . . no
C8 Mn2 P2 Mn4 109.4(3) . . . . no
C8 Mn2 P2 Mn6 -35.0(3) . . . . no
C8 Mn2 P4 Mn3 122.40(19) . . . . no
C8 Mn2 P4 Mn4 -157.77(19) . . . . no
C8 Mn2 C6 C7 -37.1(4) . . . . no
C8 Mn2 C6 C10 77.9(4) . . . . no
C8 Mn2 C7 C6 117.1(5) . . . . no
C8 Mn2 C9 C10 -116.8(6) . . . . no
C8 Mn2 C10 C6 -81.3(4) . . . . no
C8 Mn2 C10 C9 38.3(4) . . . . no
C8 C9 C10 Mn2 -62.2(5) . . . . no
C8 C9 C10 C6 -1.2(8) . . . . no
C9 Mn2 P1 Mn1 168.9(4) . . . . no
C9 Mn2 P1 Mn3 -114.3(4) . . . . no
C9 Mn2 P1 Mn5 30.9(4) . . . . no
C9 Mn2 P2 Mn1 177.3(2) . . . . no
C9 Mn2 P2 Mn4 101.2(2) . . . . no
C9 Mn2 P2 Mn6 -43.2(2) . . . . no
C9 Mn2 P4 Mn3 160.24(19) . . . . no
C9 Mn2 P4 Mn4 -119.94(18) . . . . no
C9 Mn2 C6 C7 -79.7(4) . . . . no
C9 Mn2 C6 C10 35.4(4) . . . . no
C9 Mn2 C7 C6 79.6(4) . . . . no
C9 Mn2 C7 C8 -37.5(4) . . . . no
C9 Mn2 C8 C7 117.8(6) . . . . no
C9 Mn2 C10 C6 -119.6(6) . . . . no
C10 Mn2 P1 Mn1 113.6(3) . . . . no
C10 Mn2 P1 Mn3 -169.6(3) . . . . no
C10 Mn2 P1 Mn5 -24.4(3) . . . . no
C10 Mn2 P2 Mn1 -153.5(2) . . . . no
C10 Mn2 P2 Mn4 130.4(2) . . . . no
C10 Mn2 P2 Mn6 -14.0(2) . . . . no
C10 Mn2 P4 Mn3 174.4(2) . . . . no
C10 Mn2 P4 Mn4 -105.8(2) . . . . no
C10 Mn2 C6 C7 -115.1(6) . . . . no
C10 Mn2 C7 C6 38.5(4) . . . . no
C10 Mn2 C7 C8 -78.5(4) . . . . no
C10 Mn2 C8 C7 80.9(4) . . . . no
C10 Mn2 C8 C9 -36.9(4) . . . . no
C10 Mn2 C9 C8 116.8(6) . . . . no
C10 C6 C7 Mn2 -63.6(4) . . . . no
C10 C6 C7 C8 -1.6(7) . . . . no
C11 Mn3 P1 Mn1 -107.2(2) . . . . no
C11 Mn3 P1 Mn2 172.34(18) . . . . no
C11 Mn3 P1 Mn5 27.68(19) . . . . no
C11 Mn3 P3 Mn1 117.82(19) . . . . no
C11 Mn3 P3 Mn4 -164.63(15) . . . . no
C11 Mn3 P4 Mn2 -157.0(3) . . . . no
C11 Mn3 P4 Mn4 124.9(3) . . . . no
C11 Mn3 C12 C13 119.2(6) . . . . no
C11 Mn3 C13 C12 -36.3(4) . . . . no
C11 Mn3 C13 C14 81.4(4) . . . . no
C11 Mn3 C14 C13 -79.1(4) . . . . no
C11 Mn3 C14 C15 37.7(4) . . . . no
C11 Mn3 C15 C14 -118.4(6) . . . . no
C11 C12 C13 Mn3 61.2(5) . . . . no
C11 C12 C13 C14 -1.2(8) . . . . no
C12 Mn3 P1 Mn1 -139.9(2) . . . . no
C12 Mn3 P1 Mn2 139.6(2) . . . . no
C12 Mn3 P1 Mn5 -5.1(2) . . . . no
C12 Mn3 P3 Mn1 108.6(3) . . . . no
C12 Mn3 P3 Mn4 -173.8(2) . . . . no
C12 Mn3 P4 Mn2 -108.1(3) . . . . no
C12 Mn3 P4 Mn4 173.8(3) . . . . no
C12 Mn3 C11 C15 -115.1(5) . . . . no
C12 Mn3 C13 C14 117.7(6) . . . . no
C12 Mn3 C14 C13 -37.3(4) . . . . no
C12 Mn3 C14 C15 79.5(4) . . . . no
C12 Mn3 C15 C11 38.1(4) . . . . no
C12 Mn3 C15 C14 -80.3(5) . . . . no
C12 C11 C15 Mn3 -63.3(5) . . . . no
C12 C11 C15 C14 -1.7(7) . . . . no
C12 C13 C14 Mn3 62.3(5) . . . . no
C12 C13 C14 C15 0.1(8) . . . . no
C13 Mn3 P1 Mn1 -172.7(2) . . . . no
C13 Mn3 P1 Mn2 106.8(2) . . . . no
C13 Mn3 P1 Mn5 -37.9(2) . . . . no
C13 Mn3 P3 Mn1 157.7(4) . . . . no
C13 Mn3 P3 Mn4 -124.8(3) . . . . no
C13 Mn3 P4 Mn2 -117.70(19) . . . . no
C13 Mn3 P4 Mn4 164.16(19) . . . . no
C13 Mn3 C11 C12 36.6(4) . . . . no
C13 Mn3 C11 C15 -78.6(4) . . . . no
C13 Mn3 C12 C11 -119.2(6) . . . . no
C13 Mn3 C14 C15 116.8(6) . . . . no
C13 Mn3 C15 C11 80.7(4) . . . . no
C13 Mn3 C15 C14 -37.8(4) . . . . no
C13 C14 C15 Mn3 62.1(5) . . . . no
C13 C14 C15 C11 1.0(8) . . . . no
C14 Mn3 P1 Mn1 -173.1(4) . . . . no
C14 Mn3 P1 Mn2 106.5(4) . . . . no
C14 Mn3 P1 Mn5 -38.2(4) . . . . no
C14 Mn3 P3 Mn1 180.0(3) . . . . no
C14 Mn3 P3 Mn4 -102.5(2) . . . . no
C14 Mn3 P4 Mn2 -154.1(2) . . . . no
C14 Mn3 P4 Mn4 127.8(2) . . . . no
C14 Mn3 C11 C12 78.6(4) . . . . no
C14 Mn3 C11 C15 -36.5(4) . . . . no
C14 Mn3 C12 C11 -81.9(4) . . . . no
C14 Mn3 C12 C13 37.3(4) . . . . no
C14 Mn3 C13 C12 -117.7(6) . . . . no
C14 Mn3 C15 C11 118.4(6) . . . . no
C15 Mn3 P1 Mn1 -109.0(3) . . . . no
C15 Mn3 P1 Mn2 170.6(3) . . . . no
C15 Mn3 P1 Mn5 25.9(3) . . . . no
C15 Mn3 P3 Mn1 155.65(19) . . . . no
C15 Mn3 P3 Mn4 -126.79(16) . . . . no
C15 Mn3 P4 Mn2 -178.44(19) . . . . no
C15 Mn3 P4 Mn4 103.42(19) . . . . no
C15 Mn3 C11 C12 115.1(5) . . . . no
C15 Mn3 C12 C11 -39.6(3) . . . . no
C15 Mn3 C12 C13 79.6(4) . . . . no
C15 Mn3 C13 C12 -80.0(4) . . . . no
C15 Mn3 C13 C14 37.8(4) . . . . no
C15 Mn3 C14 C13 -116.8(6) . . . . no
C15 C11 C12 Mn3 62.8(4) . . . . no
C15 C11 C12 C13 1.7(8) . . . . no
C16 Mn4 P2 Mn1 102.7(2) . . . . no
C16 Mn4 P2 Mn2 -176.7(2) . . . . no
C16 Mn4 P2 Mn6 -32.8(2) . . . . no
C16 Mn4 P3 Mn1 -146.31(17) . . . . no
C16 Mn4 P3 Mn3 135.45(15) . . . . no
C16 Mn4 P4 Mn2 -179.89(18) . . . . no
C16 Mn4 P4 Mn3 -102.22(18) . . . . no
C16 Mn4 C17 C18 115.5(6) . . . . no
C16 Mn4 C18 C17 -38.6(4) . . . . no
C16 Mn4 C18 C19 79.6(4) . . . . no
C16 Mn4 C19 C18 -80.7(4) . . . . no
C16 Mn4 C19 C20 38.1(3) . . . . no
C16 Mn4 C20 C19 -116.0(5) . . . . no
C16 C17 C18 Mn4 63.1(5) . . . . no
C16 C17 C18 C19 1.3(8) . . . . no
C17 Mn4 P2 Mn1 164.0(5) . . . . no
C17 Mn4 P2 Mn2 -115.4(5) . . . . no
C17 Mn4 P2 Mn6 28.5(5) . . . . no
C17 Mn4 P3 Mn1 -176.9(3) . . . . no
C17 Mn4 P3 Mn3 104.8(3) . . . . no
C17 Mn4 P4 Mn2 162.6(2) . . . . no
C17 Mn4 P4 Mn3 -119.8(2) . . . . no
C17 Mn4 C16 C20 -118.7(5) . . . . no
C17 Mn4 C18 C19 118.2(6) . . . . no
C17 Mn4 C19 C18 -37.8(4) . . . . no
C17 Mn4 C19 C20 81.0(4) . . . . no
C17 Mn4 C20 C16 37.0(4) . . . . no
C17 Mn4 C20 C19 -79.0(4) . . . . no
C17 C16 C20 Mn4 -61.0(5) . . . . no
C17 C16 C20 C19 2.2(7) . . . . no
C17 C18 C19 Mn4 61.1(5) . . . . no
C17 C18 C19 C20 0.0(8) . . . . no
C18 Mn4 P2 Mn1 175.1(2) . . . . no
C18 Mn4 P2 Mn2 -104.27(19) . . . . no
C18 Mn4 P2 Mn6 39.7(2) . . . . no
C18 Mn4 P3 Mn1 -167.5(3) . . . . no
C18 Mn4 P3 Mn3 114.3(3) . . . . no
C18 Mn4 P4 Mn2 124.29(17) . . . . no
C18 Mn4 P4 Mn3 -158.04(17) . . . . no
C18 Mn4 C16 C17 38.8(4) . . . . no
C18 Mn4 C16 C20 -79.9(3) . . . . no
C18 Mn4 C17 C16 -115.5(6) . . . . no
C18 Mn4 C19 C20 118.8(6) . . . . no
C18 Mn4 C20 C16 80.0(3) . . . . no
C18 Mn4 C20 C19 -36.0(4) . . . . no
C18 C19 C20 Mn4 61.8(5) . . . . no
C18 C19 C20 C16 -1.4(8) . . . . no
C19 Mn4 P2 Mn1 146.9(2) . . . . no
C19 Mn4 P2 Mn2 -132.5(2) . . . . no
C19 Mn4 P2 Mn6 11.4(2) . . . . no
C19 Mn4 P3 Mn1 -112.5(3) . . . . no
C19 Mn4 P3 Mn3 169.3(3) . . . . no
C19 Mn4 P4 Mn2 107.4(2) . . . . no
C19 Mn4 P4 Mn3 -174.9(2) . . . . no
C19 Mn4 C16 C17 80.3(4) . . . . no
C19 Mn4 C16 C20 -38.5(3) . . . . no
C19 Mn4 C17 C16 -79.3(4) . . . . no
C19 Mn4 C17 C18 36.2(4) . . . . no
C19 Mn4 C18 C17 -118.2(6) . . . . no
C19 Mn4 C20 C16 116.0(5) . . . . no
C20 Mn4 P2 Mn1 110.84(17) . . . . no
C20 Mn4 P2 Mn2 -168.58(16) . . . . no
C20 Mn4 P2 Mn6 -24.61(17) . . . . no
C20 Mn4 P3 Mn1 -112.57(17) . . . . no
C20 Mn4 P3 Mn3 169.19(15) . . . . no
C20 Mn4 P4 Mn2 144.0(3) . . . . no
C20 Mn4 P4 Mn3 -138.3(3) . . . . no
C20 Mn4 C16 C17 118.7(5) . . . . no
C20 Mn4 C17 C16 -36.6(4) . . . . no
C20 Mn4 C17 C18 78.9(4) . . . . no
C20 Mn4 C18 C17 -80.9(5) . . . . no
C20 Mn4 C18 C19 37.2(4) . . . . no
C20 Mn4 C19 C18 -118.8(6) . . . . no
C20 C16 C17 Mn4 61.0(4) . . . . no
C20 C16 C17 C18 -2.2(8) . . . . no
C21 Mn5 P1 Mn1 -61.91(18) . . . . no
C21 Mn5 P1 Mn2 58.07(14) . . . . no
C21 Mn5 P1 Mn3 -176.84(13) . . . . no
C21 Mn5 C22 C23 -118.5(4) . . . . no
C21 Mn5 C23 C22 36.5(2) . . . . no
C21 Mn5 C23 C24 -79.5(3) . . . . no
C21 Mn5 C24 C23 81.2(3) . . . . no
C21 Mn5 C24 C25 -37.5(3) . . . . no
C21 Mn5 C25 C24 117.4(4) . . . . no
C21 C22 C23 Mn5 -61.3(3) . . . . no
C21 C22 C23 C24 1.2(4) . . . . no
C22 Mn5 P1 Mn1 -27.98(19) . . . . no
C22 Mn5 P1 Mn2 92.00(14) . . . . no
C22 Mn5 P1 Mn3 -142.91(14) . . . . no
C22 Mn5 C21 C25 118.2(4) . . . . no
C22 Mn5 C23 C24 -116.0(4) . . . . no
C22 Mn5 C24 C23 39.1(2) . . . . no
C22 Mn5 C24 C25 -79.6(3) . . . . no
C22 Mn5 C25 C21 -36.9(2) . . . . no
C22 Mn5 C25 C24 80.5(3) . . . . no
C22 C21 C25 Mn5 61.7(3) . . . . no
C22 C21 C25 C24 0.7(5) . . . . no
C22 C23 C24 Mn5 -62.3(2) . . . . no
C22 C23 C24 C25 -0.8(4) . . . . no
C23 Mn5 P1 Mn1 -22.4(3) . . . . no
C23 Mn5 P1 Mn2 97.6(2) . . . . no
C23 Mn5 P1 Mn3 -137.4(2) . . . . no
C23 Mn5 C21 C22 -37.9(2) . . . . no
C23 Mn5 C21 C25 80.4(3) . . . . no
C23 Mn5 C22 C21 118.5(4) . . . . no
C23 Mn5 C24 C25 -118.7(4) . . . . no
C23 Mn5 C25 C21 -80.6(3) . . . . no
C23 Mn5 C25 C24 36.9(2) . . . . no
C23 C24 C25 Mn5 -61.3(3) . . . . no
C23 C24 C25 C21 0.1(5) . . . . no
C24 Mn5 P1 Mn1 -98.5(2) . . . . no
C24 Mn5 P1 Mn2 21.5(2) . . . . no
C24 Mn5 P1 Mn3 146.6(2) . . . . no
C24 Mn5 C21 C22 -80.4(3) . . . . no
C24 Mn5 C21 C25 37.9(3) . . . . no
C24 Mn5 C22 C21 80.3(3) . . . . no
C24 Mn5 C22 C23 -38.1(2) . . . . no
C24 Mn5 C23 C22 116.0(4) . . . . no
C24 Mn5 C25 C21 -117.4(4) . . . . no
C25 Mn5 P1 Mn1 -95.8(2) . . . . no
C25 Mn5 P1 Mn2 24.22(16) . . . . no
C25 Mn5 P1 Mn3 149.31(15) . . . . no
C25 Mn5 C21 C22 -118.2(4) . . . . no
C25 Mn5 C22 C21 37.3(3) . . . . no
C25 Mn5 C22 C23 -81.2(3) . . . . no
C25 Mn5 C23 C22 78.8(3) . . . . no
C25 Mn5 C23 C24 -37.2(2) . . . . no
C25 Mn5 C24 C23 118.7(4) . . . . no
C25 C21 C22 Mn5 -61.8(3) . . . . no
C25 C21 C22 C23 -1.2(4) . . . . no
C26 Mn6 P2 Mn1 25.99(17) . . . . no
C26 Mn6 P2 Mn2 -95.15(14) . . . . no
C26 Mn6 P2 Mn4 140.46(13) . . . . no
C26 Mn6 C27 C28 -118.8(3) . . . . no
C26 Mn6 C28 C27 36.8(2) . . . . no
C26 Mn6 C28 C29 -80.7(3) . . . . no
C26 Mn6 C29 C28 79.6(3) . . . . no
C26 Mn6 C29 C30 -38.2(3) . . . . no
C26 Mn6 C30 C29 117.4(4) . . . . no
C26 C27 C28 Mn6 -60.8(3) . . . . no
C26 C27 C28 C29 0.1(4) . . . . no
C27 Mn6 P2 Mn1 61.02(16) . . . . no
C27 Mn6 P2 Mn2 -60.11(14) . . . . no
C27 Mn6 P2 Mn4 175.49(13) . . . . no
C27 Mn6 C26 C30 117.4(4) . . . . no
C27 Mn6 C28 C29 -117.5(3) . . . . no
C27 Mn6 C29 C28 37.4(2) . . . . no
C27 Mn6 C29 C30 -80.4(3) . . . . no
C27 Mn6 C30 C26 -37.2(3) . . . . no
C27 Mn6 C30 C29 80.2(3) . . . . no
C27 C26 C30 Mn6 62.1(3) . . . . no
C27 C26 C30 C29 -0.5(5) . . . . no
C27 C28 C29 Mn6 -61.6(3) . . . . no
C27 C28 C29 C30 -0.4(5) . . . . no
C28 Mn6 P2 Mn1 95.00(16) . . . . no
C28 Mn6 P2 Mn2 -26.14(14) . . . . no
C28 Mn6 P2 Mn4 -150.54(13) . . . . no
C28 Mn6 C26 C27 -36.9(2) . . . . no
C28 Mn6 C26 C30 80.5(3) . . . . no
C28 Mn6 C27 C26 118.8(3) . . . . no
C28 Mn6 C29 C30 -117.8(4) . . . . no
C28 Mn6 C30 C26 -79.6(3) . . . . no
C28 Mn6 C30 C29 37.8(3) . . . . no
C28 C29 C30 Mn6 -61.9(3) . . . . no
C28 C29 C30 C26 0.6(5) . . . . no
C29 Mn6 P2 Mn1 98.4(3) . . . . no
C29 Mn6 P2 Mn2 -22.8(3) . . . . no
C29 Mn6 P2 Mn4 -147.2(3) . . . . no
C29 Mn6 C26 C27 -80.0(3) . . . . no
C29 Mn6 C26 C30 37.4(3) . . . . no
C29 Mn6 C27 C26 80.8(3) . . . . no
C29 Mn6 C27 C28 -38.0(2) . . . . no
C29 Mn6 C28 C27 117.5(3) . . . . no
C29 Mn6 C30 C26 -117.4(4) . . . . no
C30 Mn6 P2 Mn1 17.9(3) . . . . no
C30 Mn6 P2 Mn2 -103.2(3) . . . . no
C30 Mn6 P2 Mn4 132.4(3) . . . . no
C30 Mn6 C26 C27 -117.4(4) . . . . no
C30 Mn6 C27 C26 38.3(3) . . . . no
C30 Mn6 C27 C28 -80.5(3) . . . . no
C30 Mn6 C28 C27 80.2(2) . . . . no
C30 Mn6 C28 C29 -37.3(3) . . . . no
C30 Mn6 C29 C28 117.8(4) . . . . no
C30 C26 C27 Mn6 -60.9(3) . . . . no
C30 C26 C27 C28 0.3(4) . . . . no
C31 Mn5 P1 Mn1 71.70(18) . . . . no
C31 Mn5 P1 Mn2 -168.32(13) . . . . no
C31 Mn5 P1 Mn3 -43.23(13) . . . . no
C31 Mn5 C21 C22 30.1(3) . . . . no
C31 Mn5 C21 C25 148.4(3) . . . . no
C31 Mn5 C22 C21 -158.4(2) . . . . no
C31 Mn5 C22 C23 83.2(3) . . . . no
C31 Mn5 C23 C22 -101.3(3) . . . . no
C31 Mn5 C23 C24 142.8(3) . . . . no
C31 Mn5 C24 C23 -45.6(3) . . . . no
C31 Mn5 C24 C25 -164.3(3) . . . . no
C31 Mn5 C25 C21 -80.8(5) . . . . no
C31 Mn5 C25 C24 36.7(5) . . . . no
C32 Mn5 P1 Mn1 165.68(18) . . . . no
C32 Mn5 P1 Mn2 -74.34(13) . . . . no
C32 Mn5 P1 Mn3 50.75(13) . . . . no
C32 Mn5 C21 C22 -146.8(3) . . . . no
C32 Mn5 C21 C25 -28.6(3) . . . . no
C32 Mn5 C22 C21 78.9(5) . . . . no
C32 Mn5 C22 C23 -39.6(5) . . . . no
C32 Mn5 C23 C22 162.2(2) . . . . no
C32 Mn5 C23 C24 46.3(3) . . . . no
C32 Mn5 C24 C23 -141.5(3) . . . . no
C32 Mn5 C24 C25 99.8(3) . . . . no
C32 Mn5 C25 C21 159.1(3) . . . . no
C32 Mn5 C25 C24 -83.4(3) . . . . no
C33 Mn6 P2 Mn1 -74.83(16) . . . . no
C33 Mn6 P2 Mn2 164.03(13) . . . . no
C33 Mn6 P2 Mn4 39.64(13) . . . . no
C33 Mn6 C26 C27 162.9(3) . . . . no
C33 Mn6 C26 C30 -79.6(3) . . . . no
C33 Mn6 C27 C26 -24.4(4) . . . . no
C33 Mn6 C27 C28 -143.2(2) . . . . no
C33 Mn6 C28 C27 89.9(4) . . . . no
C33 Mn6 C28 C29 -27.6(5) . . . . no
C33 Mn6 C29 C28 167.2(2) . . . . no
C33 Mn6 C29 C30 49.4(3) . . . . no
C33 Mn6 C30 C26 104.4(3) . . . . no
C33 Mn6 C30 C29 -138.2(3) . . . . no
C34 Mn6 P2 Mn1 -168.25(16) . . . . no
C34 Mn6 P2 Mn2 70.62(13) . . . . no
C34 Mn6 P2 Mn4 -53.78(13) . . . . no
C34 Mn6 C26 C27 -75.8(4) . . . . no
C34 Mn6 C26 C30 41.6(5) . . . . no
C34 Mn6 C27 C26 146.8(3) . . . . no
C34 Mn6 C27 C28 28.0(3) . . . . no
C34 Mn6 C28 C27 -159.0(2) . . . . no
C34 Mn6 C28 C29 83.6(3) . . . . no
C34 Mn6 C29 C28 -98.6(3) . . . . no
C34 Mn6 C29 C30 143.6(3) . . . . no
C34 Mn6 C30 C26 -160.7(2) . . . . no
C34 Mn6 C30 C29 -43.3(3) . . . . no

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 0 -1 0.0345 6.9904 0.0023 -1.0083 -0.0112 1.0435 0.1618
-2 1 -11 0.0576 -2.0015 0.9978 -11.0127 -0.3920 0.0745 -0.9332
5 1 9 0.0470 4.9972 1.0012 9.0044 0.0614 0.4147 0.8890
2 -5 7 0.0650 1.9990 -4.9942 7.0138 0.8855 0.0805 0.5956
3 0 11 0.0601 3.0004 0.0016 11.0103 0.2480 0.0645 0.9729
0 7 1 0.0941 0.0019 6.9935 0.9909 -0.9964 -0.0704 0.1165
2 6 8 0.0846 2.0018 5.9955 7.9988 -0.6930 -0.0109 0.7334
-1 -7 -6 0.0728 -1.0026 -6.9941 -5.9959 0.8843 0.0935 -0.5462
-2 -4 -11 0.0601 -2.0000 -4.0000 -11.0000 0.3360 0.1011 -0.9594
-7 -2 0 0.0068 -7.0000 -2.0001 0.0006 0.2798 -1.0004 -0.2526

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT410_1                   
;
PROBLEM: Short Intra H...H Contact  H25    ..  H9B     ..       1.87 Ang.  
RESPONSE: Cyclopentadienyl rings are disordered. The smaller component had
to be fixed with 'AFIX 56'. Two H atoms of the disordered part get close to  
two H atoms of the main part. No second orientation of the main part was
found. In addition the H atoms are constrained.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404884'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;
;
_chemical_formula_iupac          ?
_chemical_formula_moiety         '2(C41 H35 Mn7 O6 P4), 3(C H2 Cl2)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C85 H76 Cl6 Mn14 O12 P8'
_chemical_formula_weight         2519.08
_chemical_compound_source        'see text'
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42.5H38O6P4Mn7Cl3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
#===END
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.3548(2)
_cell_length_b                   10.5563(1)
_cell_length_c                   20.4728(3)
_cell_angle_alpha                79.072(1)
_cell_angle_beta                 82.668(1)
_cell_angle_gamma                83.529(1)
_cell_volume                     2170.28(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15567
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.4810
_cell_measurement_theta_min      4.2530
_cell_special_details            
;
;
_exptl_absorpt_coefficient_mu    19.547
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.058
# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.3779
_exptl_crystal_size_mid          0.0484
_exptl_crystal_size_min          0.0379
_exptl_crystal_size_rad          ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
# number of measured reflections (redundant set)
_diffrn_reflns_number            26928
_diffrn_reflns_reduction_process 
;
;
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         73.5017
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.9923
_diffrn_measured_fraction_theta_max 0.9606
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -115.00  -22.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -57.0000 -150.0000 186

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   35.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064   37.0000    0.0000 194

#__ type_ start__ end____ width___ exp.time_
  3 omega   12.00   97.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2064 -125.0000  120.0000 170

#__ type_ start__ end____ width___ exp.time_
  4 omega -125.00  -73.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000 -125.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
  5 omega   70.00  101.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   76.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   58.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  157.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   30.0000 138

#__ type_ start__ end____ width___ exp.time_
  9 omega   23.00   48.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00  135.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -61.0000  120.0000 204

#__ type_ start__ end____ width___ exp.time_
 11 omega   28.00   93.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -90.0000 130

#__ type_ start__ end____ width___ exp.time_
 12 omega  104.00  141.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega   84.00  109.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega   21.00  158.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800    0.0000 -150.0000 274

#__ type_ start__ end____ width___ exp.time_
 15 omega   23.00   63.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
 16 omega   26.00  109.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000   90.0000 166

#__ type_ start__ end____ width___ exp.time_
 17 omega   71.00  121.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 18 omega -120.00   -8.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000  -60.0000 224

#__ type_ start__ end____ width___ exp.time_
 19 omega -115.00  -12.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -57.0000    0.0000 206

#__ type_ start__ end____ width___ exp.time_
 20 omega -120.00   -8.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000  120.0000 224

#__ type_ start__ end____ width___ exp.time_
 21 omega -162.00  -49.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   60.0000 226

#__ type_ start__ end____ width___ exp.time_
 22 omega -162.00  -49.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000  150.0000 226

#__ type_ start__ end____ width___ exp.time_
 23 omega   73.00  158.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -90.0000 170

#__ type_ start__ end____ width___ exp.time_
 24 omega   79.00  158.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -120.0000 158

#__ type_ start__ end____ width___ exp.time_
 25 omega   77.00  158.00   0.5000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -30.0000 162

#__ type_ start__ end____ width___ exp.time_
 26 omega -117.00  -58.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -37.0000  120.0000 118

#__ type_ start__ end____ width___ exp.time_
 27 omega -120.00   -8.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000   30.0000 224

#__ type_ start__ end____ width___ exp.time_
 28 omega  -98.00   -2.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  125.0000  120.0000 192

#__ type_ start__ end____ width___ exp.time_
 29 omega -120.00   -8.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000 -150.0000 224

#__ type_ start__ end____ width___ exp.time_
 30 omega    2.00   24.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.2064 -125.0000 -120.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0955986000
_diffrn_orient_matrix_UB_12      -0.0558513000
_diffrn_orient_matrix_UB_13      -0.0537160000
_diffrn_orient_matrix_UB_21      -0.0562279000
_diffrn_orient_matrix_UB_22      0.1049466000
_diffrn_orient_matrix_UB_23      -0.0547569000
_diffrn_orient_matrix_UB_31      0.1019222000
_diffrn_orient_matrix_UB_32      0.0902371000
_diffrn_orient_matrix_UB_33      0.0077666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
# number of observed reflections (> n sig(I))
_reflns_number_gt                7451
# number of unique reflections
_reflns_number_total             8389
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2σ(i)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1019
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn Uani 1.15412(4) 0.41898(4) 0.80488(2) 1.000 0.0115(1) d . . .
Mn2 Mn Uani 1.23853(4) 0.25471(4) 0.71537(2) 1.000 0.0118(1) d . . .
Mn3 Mn Uani 1.03943(4) 0.44366(4) 0.68948(2) 1.000 0.0116(1) d . . .
Mn4 Mn Uani 0.99896(4) 0.23349(4) 0.79099(2) 1.000 0.0098(1) d . . .
Mn5 Mn Uani 0.75859(4) 0.55369(4) 0.84009(2) 1.000 0.0142(1) d . . .
Mn6 Mn Uani 1.29658(4) 0.05757(4) 0.90740(2) 1.000 0.0134(1) d . . .
Mn7 Mn Uani 0.97509(5) 0.12376(4) 0.60930(2) 1.000 0.0141(1) d . . .
P1 P Uani 0.93922(7) 0.44506(7) 0.79377(3) 1.000 0.0113(2) d . . .
P2 P Uani 1.19847(7) 0.20129(7) 0.82679(3) 1.000 0.0112(2) d . . .
P3 P Uani 1.04413(7) 0.23460(7) 0.68062(3) 1.000 0.0118(2) d . . .
P4 P Uani 1.24676(7) 0.46787(7) 0.70024(4) 1.000 0.0150(2) d . . .
O1 O Uani 0.6161(2) 0.4496(3) 0.75009(12) 1.000 0.0283(7) d . . .
O2 O Uani 0.7987(4) 0.8006(2) 0.75126(14) 1.000 0.0464(9) d . . .
O3 O Uani 1.5065(2) 0.2276(2) 0.89353(13) 1.000 0.0282(8) d . . .
O4 O Uani 1.1157(2) 0.1667(2) 1.00915(11) 1.000 0.0243(7) d . . .
O5 O Uani 1.1809(2) 0.2212(2) 0.50554(11) 1.000 0.0283(7) d . . .
O6 O Uani 1.1278(2) -0.1051(2) 0.67566(13) 1.000 0.0299(8) d . . .
C1 C Uani 1.2399(3) 0.5966(3) 0.80866(16) 1.000 0.0217(9) d . . .
C2 C Uani 1.3199(3) 0.4891(3) 0.83912(16) 1.000 0.0221(9) d . . .
C3 C Uani 1.2434(3) 0.4246(3) 0.89556(15) 1.000 0.0179(8) d . . .
C4 C Uani 1.1170(3) 0.4893(3) 0.89891(15) 1.000 0.0173(8) d . . .
C5 C Uani 1.1147(3) 0.5971(3) 0.84517(15) 1.000 0.0192(9) d . . .
C6 C Uani 1.3735(3) 0.2505(3) 0.62447(15) 1.000 0.0199(9) d . . .
C7 C Uani 1.3263(3) 0.1277(3) 0.64529(16) 1.000 0.0192(9) d . . .
C8 C Uani 1.3630(3) 0.0766(3) 0.70951(16) 1.000 0.0203(9) d . . .
C9 C Uani 1.4362(3) 0.1678(3) 0.72810(15) 1.000 0.0214(9) d . . .
C10 C Uani 1.4443(3) 0.2747(3) 0.67536(16) 1.000 0.0207(9) d . . .
C11 C Uani 0.9156(3) 0.4865(3) 0.60864(16) 1.000 0.0230(9) d . . .
C12 C Uani 1.0462(4) 0.5018(4) 0.58201(15) 1.000 0.0295(10) d . . .
C13 C Uani 1.0879(4) 0.6026(4) 0.60810(17) 1.000 0.0301(11) d . . .
C14 C Uani 0.9846(4) 0.6460(3) 0.65139(17) 1.000 0.0274(10) d . . .
C15 C Uani 0.8772(3) 0.5764(3) 0.65137(16) 1.000 0.0232(9) d . . .
C16 C Uani 0.8092(3) 0.1625(3) 0.79474(15) 1.000 0.0177(8) d . . .
C17 C Uani 0.9077(3) 0.0573(3) 0.79216(15) 1.000 0.0165(8) d . . .
C18 C Uani 0.9734(3) 0.0418(3) 0.84917(15) 1.000 0.0174(8) d . . .
C19 C Uani 0.9171(3) 0.1368(3) 0.88758(14) 1.000 0.0168(8) d . . .
C20 C Uani 0.8148(3) 0.2099(3) 0.85388(15) 1.000 0.0171(8) d . . .
C21 C Uani 0.6948(3) 0.6748(3) 0.91411(16) 1.000 0.0223(9) d . . .
C22 C Uani 0.5957(3) 0.5948(3) 0.91259(17) 1.000 0.0245(10) d . . .
C23 C Uani 0.6471(3) 0.4643(3) 0.93136(16) 1.000 0.0238(10) d . . .
C24 C Uani 0.7780(3) 0.4643(3) 0.94386(15) 1.000 0.0224(9) d . . .
C25 C Uani 0.8084(3) 0.5946(3) 0.93299(15) 1.000 0.0200(9) d . . .
C26 C Uani 0.7707(3) 0.2004(3) 0.62170(15) 1.000 0.0176(8) d . . .
C27 C Uani 0.8189(3) 0.2229(3) 0.55323(15) 1.000 0.0204(9) d . . .
C28 C Uani 0.8587(3) 0.1006(3) 0.53360(16) 1.000 0.0220(9) d . . .
C29 C Uani 0.8350(3) 0.0031(3) 0.59036(17) 1.000 0.0234(9) d . . .
C30 C Uani 0.7801(3) 0.0638(3) 0.64478(16) 1.000 0.0208(9) d . . .
C31 C Uani 1.2279(3) -0.1344(3) 0.93290(16) 1.000 0.0221(9) d . . .
C32 C Uani 1.2877(3) -0.1167(3) 0.86620(16) 1.000 0.0202(9) d . . .
C33 C Uani 1.4199(3) -0.0946(3) 0.86657(16) 1.000 0.0205(9) d . . .
C34 C Uani 1.4419(3) -0.0981(3) 0.93401(16) 1.000 0.0209(9) d . . .
C35 C Uani 1.3239(3) -0.1224(3) 0.97511(16) 1.000 0.0217(9) d . . .
C36 C Uani 0.7868(4) 0.6995(3) 0.78379(17) 1.000 0.0255(10) d . . .
C37 C Uani 0.6715(3) 0.4926(3) 0.78507(16) 1.000 0.0199(9) d . . .
C38 C Uani 1.1021(3) 0.1813(3) 0.54772(15) 1.000 0.0199(9) d . . .
C39 C Uani 1.0705(3) -0.0140(3) 0.64808(15) 1.000 0.0199(9) d . . .
C40 C Uani 1.1880(3) 0.1271(3) 0.96835(15) 1.000 0.0176(8) d . . .
C41 C Uani 1.4195(3) 0.1646(3) 0.89973(15) 1.000 0.0183(8) d . . .
Cl3 Cl Uani 0.59684(13) 0.52672(11) 0.54117(6) 1.000 0.0539(4) d . . .
C43 C Uani 0.4458(7) 0.5617(8) 0.5181(4) 0.500 0.035(2) d P . -1
Cl1 Cl Uani 0.51956(13) 0.76154(13) 0.66926(7) 1.000 0.0635(4) d . . .
Cl2 Cl Uani 0.40141(11) 0.86949(12) 0.54641(6) 1.000 0.0527(4) d . . .
C42 C Uani 0.5364(4) 0.8683(5) 0.5920(2) 1.000 0.0436(14) d . . .
H1 H Uiso 1.26550 0.65660 0.77110 1.000 0.0260 c R . .
H2 H Uiso 1.40650 0.46530 0.82470 1.000 0.0270 c R . .
H3 H Uiso 1.27210 0.35200 0.92530 1.000 0.0210 c R . .
H4 H Uiso 1.04720 0.46590 0.93060 1.000 0.0210 c R . .
H5 H Uiso 1.04340 0.65690 0.83580 1.000 0.0230 c R . .
H6 H Uiso 1.36070 0.30620 0.58440 1.000 0.0240 c R . .
H7 H Uiso 1.27890 0.08730 0.62080 1.000 0.0230 c R . .
H8 H Uiso 1.34310 -0.00270 0.73520 1.000 0.0240 c R . .
H9 H Uiso 1.47250 0.15850 0.76820 1.000 0.0260 c R . .
H10 H Uiso 1.48790 0.34760 0.67400 1.000 0.0250 c R . .
H11 H Uiso 0.86370 0.42700 0.59950 1.000 0.0280 c R . .
H12 H Uiso 1.09610 0.45390 0.55250 1.000 0.0350 c R . .
H13 H Uiso 1.16960 0.63450 0.59820 1.000 0.0360 c R . .
H14 H Uiso 0.98670 0.71070 0.67630 1.000 0.0330 c R . .
H15 H Uiso 0.79540 0.58770 0.67530 1.000 0.0280 c R . .
H16 H Uiso 0.75140 0.19410 0.76290 1.000 0.0210 c R . .
H17 H Uiso 0.92530 0.00770 0.75850 1.000 0.0200 c R . .
H18 H Uiso 1.04220 -0.02020 0.86000 1.000 0.0210 c R . .
H19 H Uiso 0.94290 0.14880 0.92770 1.000 0.0200 c R . .
H20 H Uiso 0.76040 0.27780 0.86840 1.000 0.0210 c R . .
H21 H Uiso 0.68710 0.76480 0.90440 1.000 0.0270 c R . .
H22 H Uiso 0.51160 0.62250 0.90130 1.000 0.0290 c R . .
H23 H Uiso 0.60220 0.39140 0.93480 1.000 0.0290 c R . .
H24 H Uiso 0.83440 0.39140 0.95690 1.000 0.0270 c R . .
H25 H Uiso 0.88840 0.62260 0.93740 1.000 0.0240 c R . .
H26 H Uiso 0.73850 0.26340 0.64720 1.000 0.0210 c R . .
H27 H Uiso 0.82380 0.30350 0.52570 1.000 0.0240 c R . .
H28 H Uiso 0.89390 0.08730 0.49110 1.000 0.0260 c R . .
H29 H Uiso 0.85250 -0.08570 0.59170 1.000 0.0280 c R . .
H30 H Uiso 0.75470 0.02200 0.68800 1.000 0.0250 c R . .
H31 H Uiso 1.14140 -0.15100 0.94680 1.000 0.0260 c R . .
H32 H Uiso 1.24710 -0.11910 0.82850 1.000 0.0240 c R . .
H33 H Uiso 1.48140 -0.08030 0.82930 1.000 0.0250 c R . .
H34 H Uiso 1.52050 -0.08630 0.94860 1.000 0.0250 c R . .
H35 H Uiso 1.31100 -0.12940 1.02140 1.000 0.0260 c R . .
H43A H Uiso 0.43520 0.65330 0.49940 0.500 0.0420 c RP . -1
H43B H Uiso 0.38400 0.54690 0.55800 0.500 0.0420 c RP . -1
H42A H Uiso 0.61640 0.84210 0.56590 1.000 0.0520 c R . .
H42B H Uiso 0.54280 0.95510 0.59980 1.000 0.0520 c R . .


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P1 2.2465(8) . . yes
Mn1 P2 2.2620(9) . . yes
Mn1 P4 2.2235(9) . . yes
Mn1 C1 2.181(3) . . yes
Mn1 C2 2.186(3) . . yes
Mn1 C3 2.190(3) . . yes
Mn1 C4 2.166(3) . . yes
Mn1 C5 2.171(3) . . yes
Mn2 P2 2.2398(7) . . yes
Mn2 P3 2.2633(8) . . yes
Mn2 P4 2.2223(9) . . yes
Mn2 C6 2.185(3) . . yes
Mn2 C7 2.192(3) . . yes
Mn2 C8 2.170(3) . . yes
Mn2 C9 2.173(3) . . yes
Mn2 C10 2.201(3) . . yes
Mn3 P1 2.2536(7) . . yes
Mn3 P3 2.2430(9) . . yes
Mn3 P4 2.2335(9) . . yes
Mn3 C11 2.171(3) . . yes
Mn3 C12 2.164(3) . . yes
Mn3 C13 2.182(4) . . yes
Mn3 C14 2.168(3) . . yes
Mn3 C15 2.187(3) . . yes
Mn4 P1 2.2587(9) . . yes
Mn4 P2 2.2482(8) . . yes
Mn4 P3 2.2463(7) . . yes
Mn4 C16 2.168(3) . . yes
Mn4 C17 2.174(3) . . yes
Mn4 C18 2.170(3) . . yes
Mn4 C19 2.162(3) . . yes
Mn4 C20 2.171(3) . . yes
Mn5 P1 2.2779(8) . . yes
Mn5 C21 2.158(3) . . yes
Mn5 C22 2.163(3) . . yes
Mn5 C23 2.177(3) . . yes
Mn5 C24 2.180(3) . . yes
Mn5 C25 2.164(3) . . yes
Mn5 C36 1.768(3) . . yes
Mn5 C37 1.779(3) . . yes
Mn6 P2 2.2778(8) . . yes
Mn6 C31 2.171(3) . . yes
Mn6 C32 2.180(3) . . yes
Mn6 C33 2.164(3) . . yes
Mn6 C34 2.139(3) . . yes
Mn6 C35 2.143(3) . . yes
Mn6 C40 1.779(3) . . yes
Mn6 C41 1.768(3) . . yes
Mn7 P3 2.2616(8) . . yes
Mn7 C26 2.180(3) . . yes
Mn7 C27 2.160(3) . . yes
Mn7 C28 2.145(3) . . yes
Mn7 C29 2.150(3) . . yes
Mn7 C30 2.178(3) . . yes
Mn7 C38 1.776(3) . . yes
Mn7 C39 1.778(3) . . yes
O1 C37 1.155(4) . . yes
O2 C36 1.156(4) . . yes
O3 C41 1.159(4) . . yes
O4 C40 1.156(4) . . yes
O5 C38 1.161(4) . . yes
O6 C39 1.161(4) . . yes
C1 C2 1.419(5) . . no
C1 C5 1.411(4) . . no
C1 H1 0.9300 . . no
C2 C3 1.420(4) . . no
C2 H2 0.9300 . . no
C3 C4 1.406(4) . . no
C3 H3 0.9300 . . no
C4 C5 1.425(4) . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 C7 1.408(4) . . no
C6 C10 1.424(4) . . no
C6 H6 0.9300 . . no
C7 C8 1.406(5) . . no
C7 H7 0.9300 . . no
C8 C9 1.422(4) . . no
C8 H8 0.9300 . . no
C9 C10 1.408(4) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 C12 1.407(5) . . no
C11 C15 1.402(5) . . no
C11 H11 0.9300 . . no
C12 C13 1.408(6) . . no
C12 H12 0.9300 . . no
C13 C14 1.393(5) . . no
C13 H13 0.9300 . . no
C14 C15 1.400(5) . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 C17 1.425(4) . . no
C16 C20 1.405(4) . . no
C16 H16 0.9300 . . no
C17 C18 1.399(4) . . no
C17 H17 0.9300 . . no
C18 C19 1.419(4) . . no
C18 H18 0.9300 . . no
C19 C20 1.412(4) . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C21 C22 1.407(4) . . no
C21 C25 1.420(4) . . no
C21 H21 0.9300 . . no
C22 C23 1.420(5) . . no
C22 H22 0.9300 . . no
C23 C24 1.411(4) . . no
C23 H23 0.9300 . . no
C24 C25 1.416(5) . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 C27 1.412(4) . . no
C26 C30 1.426(5) . . no
C26 H26 0.9300 . . no
C27 C28 1.426(5) . . no
C27 H27 0.9300 . . no
C28 C29 1.414(5) . . no
C28 H28 0.9300 . . no
C29 C30 1.415(5) . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C31 C32 1.413(5) . . no
C31 C35 1.428(4) . . no
C31 H31 0.9300 . . no
C32 C33 1.416(4) . . no
C32 H32 0.9300 . . no
C33 C34 1.421(5) . . no
C33 H33 0.9300 . . no
C34 C35 1.412(4) . . no
C34 H34 0.9300 . . no
C35 H35 0.9300 . . no
Cl3 C43 1.673(8) . . yes
Cl3 C43 1.788(8) . 2_666 yes
C43 H43A 0.9700 . . no
C43 H43B 0.9700 . . no
Cl1 C42 1.761(5) . . yes
Cl2 C42 1.775(4) . . yes
C42 H42A 0.9700 . . no
C42 H42B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 P2 103.48(3) . . . yes
P1 Mn1 P4 103.41(3) . . . yes
P1 Mn1 C1 114.67(9) . . . yes
P1 Mn1 C2 147.75(9) . . . yes
P1 Mn1 C3 126.25(9) . . . yes
P1 Mn1 C4 90.51(9) . . . yes
P1 Mn1 C5 84.19(9) . . . yes
P2 Mn1 P4 101.72(3) . . . yes
P2 Mn1 C1 140.69(9) . . . yes
P2 Mn1 C2 102.95(9) . . . yes
P2 Mn1 C3 87.19(9) . . . yes
P2 Mn1 C4 108.63(9) . . . yes
P2 Mn1 C5 146.83(8) . . . yes
P4 Mn1 C1 79.05(9) . . . yes
P4 Mn1 C2 88.92(9) . . . yes
P4 Mn1 C3 126.07(9) . . . yes
P4 Mn1 C4 142.55(9) . . . yes
P4 Mn1 C5 107.85(8) . . . yes
C1 Mn1 C2 37.93(12) . . . yes
C1 Mn1 C3 63.15(12) . . . yes
C1 Mn1 C4 63.59(12) . . . yes
C1 Mn1 C5 37.85(12) . . . yes
C2 Mn1 C3 37.87(12) . . . yes
C2 Mn1 C4 63.58(12) . . . yes
C2 Mn1 C5 63.61(12) . . . yes
C3 Mn1 C4 37.66(12) . . . yes
C3 Mn1 C5 63.38(12) . . . yes
C4 Mn1 C5 38.38(12) . . . yes
P2 Mn2 P3 102.47(3) . . . yes
P2 Mn2 P4 102.46(3) . . . yes
P2 Mn2 C6 149.17(9) . . . yes
P2 Mn2 C7 127.30(9) . . . yes
P2 Mn2 C8 91.90(9) . . . yes
P2 Mn2 C9 86.08(8) . . . yes
P2 Mn2 C10 116.17(9) . . . yes
P3 Mn2 P4 103.34(3) . . . yes
P3 Mn2 C6 102.51(8) . . . yes
P3 Mn2 C7 86.73(9) . . . yes
P3 Mn2 C8 108.30(9) . . . yes
P3 Mn2 C9 146.30(9) . . . yes
P3 Mn2 C10 140.21(9) . . . yes
P4 Mn2 C6 89.02(9) . . . yes
P4 Mn2 C7 125.99(9) . . . yes
P4 Mn2 C8 141.37(9) . . . yes
P4 Mn2 C9 106.53(9) . . . yes
P4 Mn2 C10 78.23(9) . . . yes
C6 Mn2 C7 37.52(12) . . . yes
C6 Mn2 C8 63.14(12) . . . yes
C6 Mn2 C9 63.16(11) . . . yes
C6 Mn2 C10 37.88(12) . . . yes
C7 Mn2 C8 37.60(12) . . . yes
C7 Mn2 C9 63.14(12) . . . yes
C7 Mn2 C10 62.95(12) . . . yes
C8 Mn2 C9 38.23(12) . . . yes
C8 Mn2 C10 63.30(12) . . . yes
C9 Mn2 C10 37.55(12) . . . yes
P1 Mn3 P3 102.21(3) . . . yes
P1 Mn3 P4 102.86(3) . . . yes
P1 Mn3 C11 116.76(9) . . . yes
P1 Mn3 C12 151.39(11) . . . yes
P1 Mn3 C13 130.87(11) . . . yes
P1 Mn3 C14 95.69(10) . . . yes
P1 Mn3 C15 88.35(9) . . . yes
P3 Mn3 P4 103.64(3) . . . yes
P3 Mn3 C11 86.97(9) . . . yes
P3 Mn3 C12 90.97(11) . . . yes
P3 Mn3 C13 125.97(11) . . . yes
P3 Mn3 C14 149.40(10) . . . yes
P3 Mn3 C15 117.89(9) . . . yes
P4 Mn3 C11 135.85(9) . . . yes
P4 Mn3 C12 98.43(11) . . . yes
P4 Mn3 C13 76.87(11) . . . yes
P4 Mn3 C14 96.19(11) . . . yes
P4 Mn3 C15 133.62(9) . . . yes
C11 Mn3 C12 37.88(14) . . . yes
C11 Mn3 C13 62.97(14) . . . yes
C11 Mn3 C14 62.73(13) . . . yes
C11 Mn3 C15 37.52(12) . . . yes
C12 Mn3 C13 37.81(15) . . . yes
C12 Mn3 C14 62.92(14) . . . yes
C12 Mn3 C15 63.07(14) . . . yes
C13 Mn3 C14 37.36(15) . . . yes
C13 Mn3 C15 62.73(14) . . . yes
C14 Mn3 C15 37.51(14) . . . yes
P1 Mn4 P2 103.53(3) . . . yes
P1 Mn4 P3 101.94(3) . . . yes
P1 Mn4 C16 100.50(9) . . . yes
P1 Mn4 C17 138.80(9) . . . yes
P1 Mn4 C18 141.32(9) . . . yes
P1 Mn4 C19 103.27(9) . . . yes
P1 Mn4 C20 82.25(9) . . . yes
P2 Mn4 P3 102.74(3) . . . yes
P2 Mn4 C16 147.71(9) . . . yes
P2 Mn4 C17 114.69(9) . . . yes
P2 Mn4 C18 84.30(9) . . . yes
P2 Mn4 C19 89.85(9) . . . yes
P2 Mn4 C20 125.76(8) . . . yes
P3 Mn4 C16 92.96(8) . . . yes
P3 Mn4 C17 84.67(8) . . . yes
P3 Mn4 C18 113.31(8) . . . yes
P3 Mn4 C19 148.22(9) . . . yes
P3 Mn4 C20 129.21(9) . . . yes
C16 Mn4 C17 38.31(12) . . . yes
C16 Mn4 C18 63.51(12) . . . yes
C16 Mn4 C19 63.65(11) . . . yes
C16 Mn4 C20 37.78(11) . . . yes
C17 Mn4 C18 37.57(11) . . . yes
C17 Mn4 C19 63.59(11) . . . yes
C17 Mn4 C20 63.50(12) . . . yes
C18 Mn4 C19 38.25(12) . . . yes
C18 Mn4 C20 63.52(12) . . . yes
C19 Mn4 C20 38.04(12) . . . yes
P1 Mn5 C21 142.54(9) . . . yes
P1 Mn5 C22 158.80(9) . . . yes
P1 Mn5 C23 120.94(9) . . . yes
P1 Mn5 C24 96.84(9) . . . yes
P1 Mn5 C25 106.61(9) . . . yes
P1 Mn5 C36 92.50(12) . . . yes
P1 Mn5 C37 85.72(11) . . . yes
C21 Mn5 C22 38.02(12) . . . yes
C21 Mn5 C23 63.55(12) . . . yes
C21 Mn5 C24 63.71(12) . . . yes
C21 Mn5 C25 38.38(12) . . . yes
C21 Mn5 C36 85.91(14) . . . yes
C21 Mn5 C37 131.75(13) . . . yes
C22 Mn5 C23 38.18(12) . . . yes
C22 Mn5 C24 63.76(12) . . . yes
C22 Mn5 C25 64.02(12) . . . yes
C22 Mn5 C36 107.85(15) . . . yes
C22 Mn5 C37 98.29(13) . . . yes
C23 Mn5 C24 37.80(12) . . . yes
C23 Mn5 C25 63.59(12) . . . yes
C23 Mn5 C36 145.80(15) . . . yes
C23 Mn5 C37 95.21(13) . . . yes
C24 Mn5 C25 38.05(12) . . . yes
C24 Mn5 C36 140.26(14) . . . yes
C24 Mn5 C37 124.87(13) . . . yes
C25 Mn5 C36 102.34(14) . . . yes
C25 Mn5 C37 158.68(13) . . . yes
C36 Mn5 C37 94.24(16) . . . yes
P2 Mn6 C31 116.89(9) . . . yes
P2 Mn6 C32 97.51(9) . . . yes
P2 Mn6 C33 112.05(9) . . . yes
P2 Mn6 C34 149.38(9) . . . yes
P2 Mn6 C35 155.40(9) . . . yes
P2 Mn6 C40 88.24(10) . . . yes
P2 Mn6 C41 88.26(10) . . . yes
C31 Mn6 C32 37.90(12) . . . yes
C31 Mn6 C33 63.85(12) . . . yes
C31 Mn6 C34 64.33(12) . . . yes
C31 Mn6 C35 38.66(12) . . . yes
C31 Mn6 C40 96.44(13) . . . yes
C31 Mn6 C41 151.90(13) . . . yes
C32 Mn6 C33 38.03(12) . . . yes
C32 Mn6 C34 64.12(12) . . . yes
C32 Mn6 C35 64.18(12) . . . yes
C32 Mn6 C40 130.55(13) . . . yes
C32 Mn6 C41 132.42(13) . . . yes
C33 Mn6 C34 38.55(12) . . . yes
C33 Mn6 C35 64.39(12) . . . yes
C33 Mn6 C40 156.19(13) . . . yes
C33 Mn6 C41 96.28(13) . . . yes
C34 Mn6 C35 38.51(12) . . . yes
C34 Mn6 C40 122.38(13) . . . yes
C34 Mn6 C41 87.68(13) . . . yes
C35 Mn6 C40 91.94(13) . . . yes
C35 Mn6 C41 116.11(13) . . . yes
C40 Mn6 C41 96.66(14) . . . yes
P3 Mn7 C26 95.83(9) . . . yes
P3 Mn7 C27 115.56(9) . . . yes
P3 Mn7 C28 154.18(9) . . . yes
P3 Mn7 C29 148.16(9) . . . yes
P3 Mn7 C30 110.99(9) . . . yes
P3 Mn7 C38 89.27(10) . . . yes
P3 Mn7 C39 87.05(10) . . . yes
C26 Mn7 C27 37.96(11) . . . yes
C26 Mn7 C28 64.16(12) . . . yes
C26 Mn7 C29 64.08(12) . . . yes
C26 Mn7 C30 38.20(12) . . . yes
C26 Mn7 C38 128.64(13) . . . yes
C26 Mn7 C39 135.41(13) . . . yes
C27 Mn7 C28 38.68(12) . . . yes
C27 Mn7 C29 64.33(12) . . . yes
C27 Mn7 C30 63.84(12) . . . yes
C27 Mn7 C38 94.70(13) . . . yes
C27 Mn7 C39 155.15(13) . . . yes
C28 Mn7 C29 38.45(12) . . . yes
C28 Mn7 C30 64.06(12) . . . yes
C28 Mn7 C38 91.27(13) . . . yes
C28 Mn7 C39 118.55(13) . . . yes
C29 Mn7 C30 38.15(12) . . . yes
C29 Mn7 C38 122.51(14) . . . yes
C29 Mn7 C39 91.10(13) . . . yes
C30 Mn7 C38 154.99(13) . . . yes
C30 Mn7 C39 99.60(13) . . . yes
C38 Mn7 C39 95.81(14) . . . yes
Mn1 P1 Mn3 74.81(3) . . . yes
Mn1 P1 Mn4 75.07(3) . . . yes
Mn1 P1 Mn5 136.33(4) . . . yes
Mn3 P1 Mn4 75.64(3) . . . yes
Mn3 P1 Mn5 135.75(3) . . . yes
Mn4 P1 Mn5 133.58(4) . . . yes
Mn1 P2 Mn2 75.42(3) . . . yes
Mn1 P2 Mn4 74.97(3) . . . yes
Mn1 P2 Mn6 135.24(3) . . . yes
Mn2 P2 Mn4 75.88(3) . . . yes
Mn2 P2 Mn6 134.58(4) . . . yes
Mn4 P2 Mn6 135.38(4) . . . yes
Mn2 P3 Mn3 74.62(3) . . . yes
Mn2 P3 Mn4 75.45(3) . . . yes
Mn2 P3 Mn7 135.73(4) . . . yes
Mn3 P3 Mn4 76.10(3) . . . yes
Mn3 P3 Mn7 135.89(3) . . . yes
Mn4 P3 Mn7 133.63(4) . . . yes
Mn1 P4 Mn2 76.55(3) . . . yes
Mn1 P4 Mn3 75.66(3) . . . yes
Mn2 P4 Mn3 75.62(3) . . . yes
Mn1 C1 C2 71.19(18) . . . yes
Mn1 C1 C5 70.66(18) . . . yes
Mn1 C1 H1 124.00 . . . no
C2 C1 C5 108.4(3) . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mn1 C2 C1 70.88(18) . . . yes
Mn1 C2 C3 71.25(18) . . . yes
Mn1 C2 H2 123.00 . . . no
C1 C2 C3 107.5(3) . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mn1 C3 C2 70.89(18) . . . yes
Mn1 C3 C4 70.25(18) . . . yes
Mn1 C3 H3 125.00 . . . no
C2 C3 C4 108.4(3) . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mn1 C4 C3 72.09(18) . . . yes
Mn1 C4 C5 70.97(17) . . . yes
Mn1 C4 H4 123.00 . . . no
C3 C4 C5 108.0(3) . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Mn1 C5 C1 71.49(18) . . . yes
Mn1 C5 C4 70.65(18) . . . yes
Mn1 C5 H5 123.00 . . . no
C1 C5 C4 107.7(3) . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mn2 C6 C7 71.52(18) . . . yes
Mn2 C6 C10 71.70(18) . . . yes
Mn2 C6 H6 123.00 . . . no
C7 C6 C10 108.2(3) . . . no
C7 C6 H6 126.00 . . . no
C10 C6 H6 126.00 . . . no
Mn2 C7 C6 70.96(18) . . . yes
Mn2 C7 C8 70.37(18) . . . yes
Mn2 C7 H7 124.00 . . . no
C6 C7 C8 108.3(3) . . . no
C6 C7 H7 126.00 . . . no
C8 C7 H7 126.00 . . . no
Mn2 C8 C7 72.03(19) . . . yes
Mn2 C8 C9 70.98(18) . . . yes
Mn2 C8 H8 123.00 . . . no
C7 C8 C9 107.8(3) . . . no
C7 C8 H8 126.00 . . . no
C9 C8 H8 126.00 . . . no
Mn2 C9 C8 70.79(18) . . . yes
Mn2 C9 C10 72.32(18) . . . yes
Mn2 C9 H9 123.00 . . . no
C8 C9 C10 108.3(3) . . . no
C8 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
Mn2 C10 C6 70.42(18) . . . yes
Mn2 C10 C9 70.13(18) . . . yes
Mn2 C10 H10 125.00 . . . no
C6 C10 C9 107.4(3) . . . no
C6 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
Mn3 C11 C12 70.76(18) . . . yes
Mn3 C11 C15 71.85(18) . . . yes
Mn3 C11 H11 123.00 . . . no
C12 C11 C15 108.2(3) . . . no
C12 C11 H11 126.00 . . . no
C15 C11 H11 126.00 . . . no
Mn3 C12 C11 71.36(18) . . . yes
Mn3 C12 C13 71.79(19) . . . yes
Mn3 C12 H12 122.00 . . . no
C11 C12 C13 107.7(3) . . . no
C11 C12 H12 126.00 . . . no
C13 C12 H12 126.00 . . . no
Mn3 C13 C12 70.4(2) . . . yes
Mn3 C13 C14 70.8(2) . . . yes
Mn3 C13 H13 124.00 . . . no
C12 C13 C14 107.6(4) . . . no
C12 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
Mn3 C14 C13 71.8(2) . . . yes
Mn3 C14 C15 71.98(19) . . . yes
Mn3 C14 H14 122.00 . . . no
C13 C14 C15 109.0(3) . . . no
C13 C14 H14 125.00 . . . no
C15 C14 H14 126.00 . . . no
Mn3 C15 C11 70.63(18) . . . yes
Mn3 C15 C14 70.51(19) . . . yes
Mn3 C15 H15 124.00 . . . no
C11 C15 C14 107.4(3) . . . no
C11 C15 H15 126.00 . . . no
C14 C15 H15 126.00 . . . no
Mn4 C16 C17 71.08(18) . . . yes
Mn4 C16 C20 71.24(18) . . . yes
Mn4 C16 H16 123.00 . . . no
C17 C16 C20 107.8(3) . . . no
C17 C16 H16 126.00 . . . no
C20 C16 H16 126.00 . . . no
Mn4 C17 C16 70.62(18) . . . yes
Mn4 C17 C18 71.07(18) . . . yes
Mn4 C17 H17 124.00 . . . no
C16 C17 C18 107.9(3) . . . no
C16 C17 H17 126.00 . . . no
C18 C17 H17 126.00 . . . no
Mn4 C18 C17 71.36(18) . . . yes
Mn4 C18 C19 70.55(18) . . . yes
Mn4 C18 H18 124.00 . . . no
C17 C18 C19 108.3(3) . . . no
C17 C18 H18 126.00 . . . no
C19 C18 H18 126.00 . . . no
Mn4 C19 C18 71.20(17) . . . yes
Mn4 C19 C20 71.36(17) . . . yes
Mn4 C19 H19 123.00 . . . no
C18 C19 C20 107.6(3) . . . no
C18 C19 H19 126.00 . . . no
C20 C19 H19 126.00 . . . no
Mn4 C20 C16 70.98(18) . . . yes
Mn4 C20 C19 70.61(17) . . . yes
Mn4 C20 H20 124.00 . . . no
C16 C20 C19 108.3(3) . . . no
C16 C20 H20 126.00 . . . no
C19 C20 H20 126.00 . . . no
Mn5 C21 C22 71.17(19) . . . yes
Mn5 C21 C25 71.04(18) . . . yes
Mn5 C21 H21 124.00 . . . no
C22 C21 C25 108.4(3) . . . no
C22 C21 H21 126.00 . . . no
C25 C21 H21 126.00 . . . no
Mn5 C22 C21 70.81(19) . . . yes
Mn5 C22 C23 71.48(18) . . . yes
Mn5 C22 H22 123.00 . . . no
C21 C22 C23 107.7(3) . . . no
C21 C22 H22 126.00 . . . no
C23 C22 H22 126.00 . . . no
Mn5 C23 C22 70.34(19) . . . yes
Mn5 C23 C24 71.18(18) . . . yes
Mn5 C23 H23 124.00 . . . no
C22 C23 C24 108.2(3) . . . no
C22 C23 H23 126.00 . . . no
C24 C23 H23 126.00 . . . no
Mn5 C24 C23 71.02(18) . . . yes
Mn5 C24 C25 70.37(17) . . . yes
Mn5 C24 H24 124.00 . . . no
C23 C24 C25 108.0(3) . . . no
C23 C24 H24 126.00 . . . no
C25 C24 H24 126.00 . . . no
Mn5 C25 C21 70.58(18) . . . yes
Mn5 C25 C24 71.58(18) . . . yes
Mn5 C25 H25 123.00 . . . no
C21 C25 C24 107.6(3) . . . no
C21 C25 H25 126.00 . . . no
C24 C25 H25 126.00 . . . no
Mn7 C26 C27 70.25(18) . . . yes
Mn7 C26 C30 70.82(18) . . . yes
Mn7 C26 H26 125.00 . . . no
C27 C26 C30 107.9(3) . . . no
C27 C26 H26 126.00 . . . no
C30 C26 H26 126.00 . . . no
Mn7 C27 C26 71.80(18) . . . yes
Mn7 C27 C28 70.09(18) . . . yes
Mn7 C27 H27 124.00 . . . no
C26 C27 C28 108.1(3) . . . no
C26 C27 H27 126.00 . . . no
C28 C27 H27 126.00 . . . no
Mn7 C28 C27 71.23(18) . . . yes
Mn7 C28 C29 70.98(18) . . . yes
Mn7 C28 H28 123.00 . . . no
C27 C28 C29 107.8(3) . . . no
C27 C28 H28 126.00 . . . no
C29 C28 H28 126.00 . . . no
Mn7 C29 C28 70.57(18) . . . yes
Mn7 C29 C30 71.99(18) . . . yes
Mn7 C29 H29 123.00 . . . no
C28 C29 C30 108.3(3) . . . no
C28 C29 H29 126.00 . . . no
C30 C29 H29 126.00 . . . no
Mn7 C30 C26 70.98(18) . . . yes
Mn7 C30 C29 69.86(18) . . . yes
Mn7 C30 H30 125.00 . . . no
C26 C30 C29 107.9(3) . . . no
C26 C30 H30 126.00 . . . no
C29 C30 H30 126.00 . . . no
Mn6 C31 C32 71.37(18) . . . yes
Mn6 C31 C35 69.59(18) . . . yes
Mn6 C31 H31 125.00 . . . no
C32 C31 C35 107.8(3) . . . no
C32 C31 H31 126.00 . . . no
C35 C31 H31 126.00 . . . no
Mn6 C32 C31 70.73(18) . . . yes
Mn6 C32 C33 70.40(18) . . . yes
Mn6 C32 H32 125.00 . . . no
C31 C32 C33 108.3(3) . . . no
C31 C32 H32 126.00 . . . no
C33 C32 H32 126.00 . . . no
Mn6 C33 C32 71.57(18) . . . yes
Mn6 C33 C34 69.75(18) . . . yes
Mn6 C33 H33 124.00 . . . no
C32 C33 C34 107.9(3) . . . no
C32 C33 H33 126.00 . . . no
C34 C33 H33 126.00 . . . no
Mn6 C34 C33 71.70(18) . . . yes
Mn6 C34 C35 70.90(18) . . . yes
Mn6 C34 H34 123.00 . . . no
C33 C34 C35 108.2(3) . . . no
C33 C34 H34 126.00 . . . no
C35 C34 H34 126.00 . . . no
Mn6 C35 C31 71.74(18) . . . yes
Mn6 C35 C34 70.59(18) . . . yes
Mn6 C35 H35 123.00 . . . no
C31 C35 C34 107.8(3) . . . no
C31 C35 H35 126.00 . . . no
C34 C35 H35 126.00 . . . no
Mn5 C36 O2 173.8(3) . . . yes
Mn5 C37 O1 178.2(3) . . . yes
Mn7 C38 O5 176.9(3) . . . yes
Mn7 C39 O6 176.8(3) . . . yes
Mn6 C40 O4 176.9(3) . . . yes
Mn6 C41 O3 175.1(3) . . . yes
C43 Cl3 C43 63.5(4) . . 2_666 yes
Cl3 C43 Cl3 116.5(5) . . 2_666 yes
Cl3 C43 H43A 108.00 . . . no
Cl3 C43 H43A 108.00 2_666 . . no
Cl3 C43 H43B 108.00 . . . no
Cl3 C43 H43B 108.00 2_666 . . no
H43A C43 H43B 107.00 . . . no
Cl1 C42 Cl2 111.2(2) . . . yes
Cl1 C42 H42A 109.00 . . . no
Cl1 C42 H42B 109.00 . . . no
Cl2 C42 H42A 109.00 . . . no
Cl2 C42 H42B 109.00 . . . no
H42A C42 H42B 108.00 . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.9300 2.5000 3.388(4) 160.00 1_655 yes
C14 H14 O2 0.9300 2.5300 3.178(5) 127.00 . yes
C14 H14 O6 0.9300 2.5600 3.303(4) 137.00 1_565 yes
C23 H23 O3 0.9300 2.4200 3.287(4) 156.00 1_455 yes
C30 H30 O2 0.9300 2.4700 3.194(4) 134.00 1_545 yes
C43 H43A Cl2 0.9700 2.6100 3.378(9) 136.00 . yes
C42 H42A O5 0.9700 2.5000 3.471(5) 178.00 2_766 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 C1 C2 C3 -62.2(2) . . . . no
Mn1 C1 C5 C4 61.7(2) . . . . no
Mn1 C2 C3 C4 -60.5(2) . . . . no
Mn1 C3 C4 C5 -62.3(2) . . . . no
Mn1 C4 C5 C1 -62.3(2) . . . . no
Mn2 C6 C7 C8 -60.8(2) . . . . no
Mn2 C6 C10 C9 60.7(2) . . . . no
Mn2 C7 C8 C9 -62.4(2) . . . . no
Mn2 C8 C9 C10 -63.0(2) . . . . no
Mn2 C9 C10 C6 -60.9(2) . . . . no
Mn3 C11 C12 C13 -63.0(2) . . . . no
Mn3 C11 C15 C14 61.3(2) . . . . no
Mn3 C12 C13 C14 -61.4(3) . . . . no
Mn3 C13 C14 C15 -62.8(2) . . . . no
Mn3 C14 C15 C11 -61.3(2) . . . . no
Mn4 C16 C17 C18 61.6(2) . . . . no
Mn4 C16 C20 C19 -61.1(2) . . . . no
Mn4 C17 C18 C19 61.2(2) . . . . no
Mn4 C18 C19 C20 62.5(2) . . . . no
Mn4 C19 C20 C16 61.3(2) . . . . no
Mn5 C21 C22 C23 62.3(2) . . . . no
Mn5 C21 C25 C24 -62.4(2) . . . . no
Mn5 C22 C23 C24 61.4(2) . . . . no
Mn5 C23 C24 C25 61.0(2) . . . . no
Mn5 C24 C25 C21 61.7(2) . . . . no
Mn6 C31 C32 C33 60.7(2) . . . . no
Mn6 C31 C35 C34 -61.8(2) . . . . no
Mn6 C32 C33 C34 60.6(2) . . . . no
Mn6 C33 C34 C35 61.9(2) . . . . no
Mn6 C34 C35 C31 62.5(2) . . . . no
Mn7 C26 C27 C28 61.0(2) . . . . no
Mn7 C26 C30 C29 -60.4(2) . . . . no
Mn7 C27 C28 C29 61.9(2) . . . . no
Mn7 C28 C29 C30 62.5(2) . . . . no
Mn7 C29 C30 C26 61.1(2) . . . . no
P1 Mn1 P2 Mn2 92.18(3) . . . . no
P1 Mn1 P2 Mn4 13.20(3) . . . . no
P1 Mn1 P2 Mn6 -127.67(5) . . . . no
P1 Mn1 P4 Mn2 -92.19(3) . . . . no
P1 Mn1 P4 Mn3 -13.87(3) . . . . no
P1 Mn1 C1 C2 157.61(16) . . . . no
P1 Mn1 C1 C5 39.41(19) . . . . no
P1 Mn1 C2 C1 -40.4(3) . . . . no
P1 Mn1 C2 C3 76.5(2) . . . . no
P1 Mn1 C3 C2 -139.95(16) . . . . no
P1 Mn1 C3 C4 -21.3(2) . . . . no
P1 Mn1 C4 C3 162.99(17) . . . . no
P1 Mn1 C4 C5 -79.96(17) . . . . no
P1 Mn1 C5 C1 -144.56(18) . . . . no
P1 Mn1 C5 C4 98.22(17) . . . . no
P1 Mn3 P3 Mn2 -93.96(3) . . . . no
P1 Mn3 P3 Mn4 -15.51(3) . . . . no
P1 Mn3 P3 Mn7 124.48(5) . . . . no
P1 Mn3 P4 Mn1 13.80(3) . . . . no
P1 Mn3 P4 Mn2 93.29(3) . . . . no
P1 Mn3 C11 C12 162.4(2) . . . . no
P1 Mn3 C11 C15 44.8(2) . . . . no
P1 Mn3 C12 C11 -34.4(4) . . . . no
P1 Mn3 C12 C13 82.3(3) . . . . no
P1 Mn3 C13 C12 -141.1(2) . . . . no
P1 Mn3 C13 C14 -23.5(3) . . . . no
P1 Mn3 C14 C13 162.4(2) . . . . no
P1 Mn3 C14 C15 -79.79(18) . . . . no
P1 Mn3 C15 C11 -141.00(18) . . . . no
P1 Mn3 C15 C14 101.56(19) . . . . no
P1 Mn4 P2 Mn1 -13.13(3) . . . . no
P1 Mn4 P2 Mn2 -91.53(3) . . . . no
P1 Mn4 P2 Mn6 127.63(5) . . . . no
P1 Mn4 P3 Mn2 92.87(3) . . . . no
P1 Mn4 P3 Mn3 15.46(3) . . . . no
P1 Mn4 P3 Mn7 -126.35(5) . . . . no
P1 Mn4 C16 C17 -179.71(15) . . . . no
P1 Mn4 C16 C20 -62.43(18) . . . . no
P1 Mn4 C17 C16 0.4(2) . . . . no
P1 Mn4 C17 C18 -117.32(18) . . . . no
P1 Mn4 C18 C17 110.54(18) . . . . no
P1 Mn4 C18 C19 -7.5(2) . . . . no
P1 Mn4 C19 C18 175.16(16) . . . . no
P1 Mn4 C19 C20 58.25(18) . . . . no
P1 Mn4 C20 C16 118.40(18) . . . . no
P1 Mn4 C20 C19 -123.36(18) . . . . no
P1 Mn5 C21 C22 -145.04(16) . . . . no
P1 Mn5 C21 C25 -27.0(3) . . . . no
P1 Mn5 C22 C21 105.4(3) . . . . no
P1 Mn5 C22 C23 -11.7(4) . . . . no
P1 Mn5 C23 C22 175.08(15) . . . . no
P1 Mn5 C23 C24 56.9(2) . . . . no
P1 Mn5 C24 C23 -133.65(17) . . . . no
P1 Mn5 C24 C25 108.31(17) . . . . no
P1 Mn5 C25 C21 163.23(16) . . . . no
P1 Mn5 C25 C24 -79.65(18) . . . . no
P2 Mn1 P1 Mn3 -91.97(3) . . . . no
P2 Mn1 P1 Mn4 -13.13(3) . . . . no
P2 Mn1 P1 Mn5 125.79(5) . . . . no
P2 Mn1 P4 Mn2 14.92(3) . . . . no
P2 Mn1 P4 Mn3 93.23(3) . . . . no
P2 Mn1 C1 C2 -7.4(3) . . . . no
P2 Mn1 C1 C5 -125.56(17) . . . . no
P2 Mn1 C2 C1 175.23(16) . . . . no
P2 Mn1 C2 C3 -67.82(18) . . . . no
P2 Mn1 C3 C2 115.37(18) . . . . no
P2 Mn1 C3 C4 -125.95(18) . . . . no
P2 Mn1 C4 C3 58.57(19) . . . . no
P2 Mn1 C4 C5 175.63(16) . . . . no
P2 Mn1 C5 C1 109.6(2) . . . . no
P2 Mn1 C5 C4 -7.6(3) . . . . no
P2 Mn2 P3 Mn3 93.48(3) . . . . no
P2 Mn2 P3 Mn4 14.20(3) . . . . no
P2 Mn2 P3 Mn7 -124.83(5) . . . . no
P2 Mn2 P4 Mn1 -15.11(3) . . . . no
P2 Mn2 P4 Mn3 -93.49(3) . . . . no
P2 Mn2 C6 C7 76.1(2) . . . . no
P2 Mn2 C6 C10 -41.2(3) . . . . no
P2 Mn2 C7 C6 -141.29(16) . . . . no
P2 Mn2 C7 C8 -22.9(2) . . . . no
P2 Mn2 C8 C7 161.94(17) . . . . no
P2 Mn2 C8 C9 -81.22(17) . . . . no
P2 Mn2 C9 C8 98.08(17) . . . . no
P2 Mn2 C9 C10 -144.54(18) . . . . no
P2 Mn2 C10 C6 157.91(16) . . . . no
P2 Mn2 C10 C9 40.2(2) . . . . no
P2 Mn4 P1 Mn1 13.22(3) . . . . no
P2 Mn4 P1 Mn3 91.00(3) . . . . no
P2 Mn4 P1 Mn5 -128.01(4) . . . . no
P2 Mn4 P3 Mn2 -14.17(3) . . . . no
P2 Mn4 P3 Mn3 -91.57(3) . . . . no
P2 Mn4 P3 Mn7 126.62(5) . . . . no
P2 Mn4 C16 C17 -42.1(3) . . . . no
P2 Mn4 C16 C20 75.2(2) . . . . no
P2 Mn4 C17 C16 156.78(15) . . . . no
P2 Mn4 C17 C18 39.04(19) . . . . no
P2 Mn4 C18 C17 -144.89(18) . . . . no
P2 Mn4 C18 C19 97.03(17) . . . . no
P2 Mn4 C19 C18 -80.97(17) . . . . no
P2 Mn4 C19 C20 162.12(17) . . . . no
P2 Mn4 C20 C16 -140.48(16) . . . . no
P2 Mn4 C20 C19 -22.2(2) . . . . no
P2 Mn6 C31 C32 65.62(19) . . . . no
P2 Mn6 C31 C35 -176.33(15) . . . . no
P2 Mn6 C32 C31 -124.98(17) . . . . no
P2 Mn6 C32 C33 116.49(17) . . . . no
P2 Mn6 C33 C32 -73.21(19) . . . . no
P2 Mn6 C33 C34 168.94(16) . . . . no
P2 Mn6 C34 C33 -20.4(3) . . . . no
P2 Mn6 C34 C35 -138.04(18) . . . . no
P2 Mn6 C35 C31 7.9(3) . . . . no
P2 Mn6 C35 C34 125.1(2) . . . . no
P3 Mn2 P2 Mn1 -91.99(3) . . . . no
P3 Mn2 P2 Mn4 -14.16(3) . . . . no
P3 Mn2 P2 Mn6 127.32(5) . . . . no
P3 Mn2 P4 Mn1 91.13(3) . . . . no
P3 Mn2 P4 Mn3 12.75(3) . . . . no
P3 Mn2 C6 C7 -67.36(18) . . . . no
P3 Mn2 C6 C10 175.38(16) . . . . no
P3 Mn2 C7 C6 115.51(17) . . . . no
P3 Mn2 C7 C8 -126.13(18) . . . . no
P3 Mn2 C8 C7 58.14(19) . . . . no
P3 Mn2 C8 C9 174.99(15) . . . . no
P3 Mn2 C9 C8 -8.6(3) . . . . no
P3 Mn2 C9 C10 108.8(2) . . . . no
P3 Mn2 C10 C6 -7.1(3) . . . . no
P3 Mn2 C10 C9 -124.82(17) . . . . no
P3 Mn3 P1 Mn1 93.56(3) . . . . no
P3 Mn3 P1 Mn4 15.46(3) . . . . no
P3 Mn3 P1 Mn5 -123.74(5) . . . . no
P3 Mn3 P4 Mn1 -92.38(3) . . . . no
P3 Mn3 P4 Mn2 -12.88(3) . . . . no
P3 Mn3 C11 C12 -95.5(2) . . . . no
P3 Mn3 C11 C15 146.94(18) . . . . no
P3 Mn3 C12 C11 83.8(2) . . . . no
P3 Mn3 C12 C13 -159.5(2) . . . . no
P3 Mn3 C13 C12 25.6(3) . . . . no
P3 Mn3 C13 C14 143.32(19) . . . . no
P3 Mn3 C14 C13 -71.8(3) . . . . no
P3 Mn3 C14 C15 46.1(3) . . . . no
P3 Mn3 C15 C11 -38.1(2) . . . . no
P3 Mn3 C15 C14 -155.50(17) . . . . no
P3 Mn4 P1 Mn1 -93.20(3) . . . . no
P3 Mn4 P1 Mn3 -15.42(3) . . . . no
P3 Mn4 P1 Mn5 125.57(4) . . . . no
P3 Mn4 P2 Mn1 92.68(3) . . . . no
P3 Mn4 P2 Mn2 14.29(3) . . . . no
P3 Mn4 P2 Mn6 -126.55(5) . . . . no
P3 Mn4 C16 C17 77.56(16) . . . . no
P3 Mn4 C16 C20 -165.16(17) . . . . no
P3 Mn4 C17 C16 -101.63(16) . . . . no
P3 Mn4 C17 C18 140.63(18) . . . . no
P3 Mn4 C18 C17 -43.45(19) . . . . no
P3 Mn4 C18 C19 -161.54(15) . . . . no
P3 Mn4 C19 C18 33.5(3) . . . . no
P3 Mn4 C19 C20 -83.4(2) . . . . no
P3 Mn4 C20 C16 19.3(2) . . . . no
P3 Mn4 C20 C19 137.52(16) . . . . no
P3 Mn7 C26 C27 125.05(17) . . . . no
P3 Mn7 C26 C30 -116.91(17) . . . . no
P3 Mn7 C27 C26 -64.52(19) . . . . no
P3 Mn7 C27 C28 177.60(15) . . . . no
P3 Mn7 C28 C27 -5.0(3) . . . . no
P3 Mn7 C28 C29 -122.3(2) . . . . no
P3 Mn7 C29 C28 135.71(18) . . . . no
P3 Mn7 C29 C30 18.0(3) . . . . no
P3 Mn7 C30 C26 71.84(18) . . . . no
P3 Mn7 C30 C29 -169.92(16) . . . . no
P4 Mn1 P1 Mn3 13.80(3) . . . . no
P4 Mn1 P1 Mn4 92.64(3) . . . . no
P4 Mn1 P1 Mn5 -128.43(5) . . . . no
P4 Mn1 P2 Mn2 -14.87(3) . . . . no
P4 Mn1 P2 Mn4 -93.85(3) . . . . no
P4 Mn1 P2 Mn6 125.27(5) . . . . no
P4 Mn1 C1 C2 -102.53(18) . . . . no
P4 Mn1 C1 C5 139.26(18) . . . . no
P4 Mn1 C2 C1 73.45(17) . . . . no
P4 Mn1 C2 C3 -169.60(18) . . . . no
P4 Mn1 C3 C2 12.9(2) . . . . no
P4 Mn1 C3 C4 131.58(16) . . . . no
P4 Mn1 C4 C3 -83.9(2) . . . . no
P4 Mn1 C4 C5 33.2(2) . . . . no
P4 Mn1 C5 C1 -42.31(19) . . . . no
P4 Mn1 C5 C4 -159.53(16) . . . . no
P4 Mn2 P2 Mn1 14.92(3) . . . . no
P4 Mn2 P2 Mn4 92.75(3) . . . . no
P4 Mn2 P2 Mn6 -125.77(5) . . . . no
P4 Mn2 P3 Mn3 -12.75(3) . . . . no
P4 Mn2 P3 Mn4 -92.03(3) . . . . no
P4 Mn2 P3 Mn7 128.94(5) . . . . no
P4 Mn2 C6 C7 -170.81(18) . . . . no
P4 Mn2 C6 C10 71.93(17) . . . . no
P4 Mn2 C7 C6 11.4(2) . . . . no
P4 Mn2 C7 C8 129.74(16) . . . . no
P4 Mn2 C8 C7 -85.3(2) . . . . no
P4 Mn2 C8 C9 31.6(2) . . . . no
P4 Mn2 C9 C8 -160.07(16) . . . . no
P4 Mn2 C9 C10 -42.69(19) . . . . no
P4 Mn2 C10 C6 -103.85(18) . . . . no
P4 Mn2 C10 C9 138.39(18) . . . . no
P4 Mn3 P1 Mn1 -13.71(3) . . . . no
P4 Mn3 P1 Mn4 -91.81(3) . . . . no
P4 Mn3 P1 Mn5 128.99(5) . . . . no
P4 Mn3 P3 Mn2 12.71(3) . . . . no
P4 Mn3 P3 Mn4 91.15(3) . . . . no
P4 Mn3 P3 Mn7 -128.86(5) . . . . no
P4 Mn3 C11 C12 11.1(3) . . . . no
P4 Mn3 C11 C15 -106.53(19) . . . . no
P4 Mn3 C12 C11 -172.25(19) . . . . no
P4 Mn3 C12 C13 -55.6(2) . . . . no
P4 Mn3 C13 C12 123.1(2) . . . . no
P4 Mn3 C13 C14 -119.2(2) . . . . no
P4 Mn3 C14 C13 58.8(2) . . . . no
P4 Mn3 C14 C15 176.57(18) . . . . no
P4 Mn3 C15 C11 112.74(18) . . . . no
P4 Mn3 C15 C14 -4.7(2) . . . . no
C1 Mn1 P1 Mn3 97.76(10) . . . . no
C1 Mn1 P1 Mn4 176.60(10) . . . . no
C1 Mn1 P1 Mn5 -44.48(11) . . . . no
C1 Mn1 P2 Mn2 -101.85(14) . . . . no
C1 Mn1 P2 Mn4 179.17(14) . . . . no
C1 Mn1 P2 Mn6 38.30(15) . . . . no
C1 Mn1 P4 Mn2 154.80(9) . . . . no
C1 Mn1 P4 Mn3 -126.88(9) . . . . no
C1 Mn1 C2 C3 117.0(3) . . . . no
C1 Mn1 C3 C2 -37.89(18) . . . . no
C1 Mn1 C3 C4 80.8(2) . . . . no
C1 Mn1 C4 C3 -79.5(2) . . . . no
C1 Mn1 C4 C5 37.53(18) . . . . no
C1 Mn1 C5 C4 -117.2(3) . . . . no
C1 C2 C3 Mn1 62.0(2) . . . . no
C1 C2 C3 C4 1.5(4) . . . . no
C2 Mn1 P1 Mn3 123.78(16) . . . . no
C2 Mn1 P1 Mn4 -157.38(16) . . . . no
C2 Mn1 P1 Mn5 -18.45(18) . . . . no
C2 Mn1 P2 Mn2 -106.48(9) . . . . no
C2 Mn1 P2 Mn4 174.54(9) . . . . no
C2 Mn1 P2 Mn6 33.67(10) . . . . no
C2 Mn1 P4 Mn2 117.92(9) . . . . no
C2 Mn1 P4 Mn3 -163.77(9) . . . . no
C2 Mn1 C1 C5 -118.2(3) . . . . no
C2 Mn1 C3 C4 118.7(3) . . . . no
C2 Mn1 C4 C3 -36.97(18) . . . . no
C2 Mn1 C4 C5 80.1(2) . . . . no
C2 Mn1 C5 C1 37.21(18) . . . . no
C2 Mn1 C5 C4 -80.01(19) . . . . no
C2 C1 C5 Mn1 -61.5(2) . . . . no
C2 C1 C5 C4 0.2(4) . . . . no
C2 C3 C4 Mn1 60.9(2) . . . . no
C2 C3 C4 C5 -1.4(4) . . . . no
C3 Mn1 P1 Mn3 171.52(11) . . . . no
C3 Mn1 P1 Mn4 -109.64(11) . . . . no
C3 Mn1 P1 Mn5 29.29(12) . . . . no
C3 Mn1 P2 Mn2 -141.17(8) . . . . no
C3 Mn1 P2 Mn4 139.86(8) . . . . no
C3 Mn1 P2 Mn6 -1.02(9) . . . . no
C3 Mn1 P4 Mn2 110.04(11) . . . . no
C3 Mn1 P4 Mn3 -171.65(11) . . . . no
C3 Mn1 C1 C2 37.83(18) . . . . no
C3 Mn1 C1 C5 -80.38(19) . . . . no
C3 Mn1 C2 C1 -117.0(3) . . . . no
C3 Mn1 C4 C5 117.1(3) . . . . no
C3 Mn1 C5 C1 79.7(2) . . . . no
C3 Mn1 C5 C4 -37.49(18) . . . . no
C3 C4 C5 Mn1 63.0(2) . . . . no
C3 C4 C5 C1 0.7(4) . . . . no
C4 Mn1 P1 Mn3 158.72(9) . . . . no
C4 Mn1 P1 Mn4 -122.44(9) . . . . no
C4 Mn1 P1 Mn5 16.48(10) . . . . no
C4 Mn1 P2 Mn2 -172.63(9) . . . . no
C4 Mn1 P2 Mn4 108.39(9) . . . . no
C4 Mn1 P2 Mn6 -32.48(10) . . . . no
C4 Mn1 P4 Mn2 158.77(14) . . . . no
C4 Mn1 P4 Mn3 -122.92(14) . . . . no
C4 Mn1 C1 C2 80.2(2) . . . . no
C4 Mn1 C1 C5 -38.05(18) . . . . no
C4 Mn1 C2 C1 -80.2(2) . . . . no
C4 Mn1 C2 C3 36.76(18) . . . . no
C4 Mn1 C3 C2 -118.7(3) . . . . no
C4 Mn1 C5 C1 117.2(3) . . . . no
C5 Mn1 P1 Mn3 120.80(8) . . . . no
C5 Mn1 P1 Mn4 -160.36(8) . . . . no
C5 Mn1 P1 Mn5 -21.43(9) . . . . no
C5 Mn1 P2 Mn2 -167.66(16) . . . . no
C5 Mn1 P2 Mn4 113.36(16) . . . . no
C5 Mn1 P2 Mn6 -27.52(17) . . . . no
C5 Mn1 P4 Mn2 179.68(9) . . . . no
C5 Mn1 P4 Mn3 -102.01(9) . . . . no
C5 Mn1 C1 C2 118.2(3) . . . . no
C5 Mn1 C2 C1 -37.13(18) . . . . no
C5 Mn1 C2 C3 79.8(2) . . . . no
C5 Mn1 C3 C2 -80.5(2) . . . . no
C5 Mn1 C3 C4 38.20(18) . . . . no
C5 Mn1 C4 C3 -117.1(3) . . . . no
C5 C1 C2 Mn1 61.2(2) . . . . no
C5 C1 C2 C3 -1.0(4) . . . . no
C6 Mn2 P2 Mn1 124.57(17) . . . . no
C6 Mn2 P2 Mn4 -157.61(17) . . . . no
C6 Mn2 P2 Mn6 -16.13(19) . . . . no
C6 Mn2 P3 Mn3 -104.74(9) . . . . no
C6 Mn2 P3 Mn4 175.98(9) . . . . no
C6 Mn2 P3 Mn7 36.95(10) . . . . no
C6 Mn2 P4 Mn1 -166.25(8) . . . . no
C6 Mn2 P4 Mn3 115.38(8) . . . . no
C6 Mn2 C7 C8 118.4(3) . . . . no
C6 Mn2 C8 C7 -36.93(18) . . . . no
C6 Mn2 C8 C9 79.92(19) . . . . no
C6 Mn2 C9 C8 -79.87(19) . . . . no
C6 Mn2 C9 C10 37.51(18) . . . . no
C6 Mn2 C10 C9 -117.8(3) . . . . no
C6 C7 C8 Mn2 61.2(2) . . . . no
C6 C7 C8 C9 -1.2(4) . . . . no
C7 Mn2 P2 Mn1 172.56(11) . . . . no
C7 Mn2 P2 Mn4 -109.61(11) . . . . no
C7 Mn2 P2 Mn6 31.87(12) . . . . no
C7 Mn2 P3 Mn3 -139.01(9) . . . . no
C7 Mn2 P3 Mn4 141.72(9) . . . . no
C7 Mn2 P3 Mn7 2.68(10) . . . . no
C7 Mn2 P4 Mn1 -173.15(11) . . . . no
C7 Mn2 P4 Mn3 108.48(11) . . . . no
C7 Mn2 C6 C10 -117.3(3) . . . . no
C7 Mn2 C8 C9 116.8(3) . . . . no
C7 Mn2 C9 C8 -37.61(18) . . . . no
C7 Mn2 C9 C10 79.8(2) . . . . no
C7 Mn2 C10 C6 37.44(18) . . . . no
C7 Mn2 C10 C9 -80.3(2) . . . . no
C7 C6 C10 Mn2 -62.6(2) . . . . no
C7 C6 C10 C9 -1.9(4) . . . . no
C7 C8 C9 Mn2 63.0(2) . . . . no
C7 C8 C9 C10 0.0(4) . . . . no
C8 Mn2 P2 Mn1 158.81(9) . . . . no
C8 Mn2 P2 Mn4 -123.37(9) . . . . no
C8 Mn2 P2 Mn6 18.12(10) . . . . no
C8 Mn2 P3 Mn3 -170.28(9) . . . . no
C8 Mn2 P3 Mn4 110.45(9) . . . . no
C8 Mn2 P3 Mn7 -28.59(10) . . . . no
C8 Mn2 P4 Mn1 -124.43(14) . . . . no
C8 Mn2 P4 Mn3 157.20(14) . . . . no
C8 Mn2 C6 C7 37.00(18) . . . . no
C8 Mn2 C6 C10 -80.3(2) . . . . no
C8 Mn2 C7 C6 -118.4(3) . . . . no
C8 Mn2 C9 C10 117.4(3) . . . . no
C8 Mn2 C10 C6 79.8(2) . . . . no
C8 Mn2 C10 C9 -37.96(18) . . . . no
C8 C9 C10 Mn2 62.0(2) . . . . no
C8 C9 C10 C6 1.1(4) . . . . no
C9 Mn2 P2 Mn1 120.99(9) . . . . no
C9 Mn2 P2 Mn4 -161.18(9) . . . . no
C9 Mn2 P2 Mn6 -19.70(10) . . . . no
C9 Mn2 P3 Mn3 -164.68(15) . . . . no
C9 Mn2 P3 Mn4 116.04(15) . . . . no
C9 Mn2 P3 Mn7 -22.99(16) . . . . no
C9 Mn2 P4 Mn1 -104.68(9) . . . . no
C9 Mn2 P4 Mn3 176.94(9) . . . . no
C9 Mn2 C6 C7 80.1(2) . . . . no
C9 Mn2 C6 C10 -37.19(18) . . . . no
C9 Mn2 C7 C6 -80.1(2) . . . . no
C9 Mn2 C7 C8 38.24(18) . . . . no
C9 Mn2 C8 C7 -116.8(3) . . . . no
C9 Mn2 C10 C6 117.8(3) . . . . no
C10 Mn2 P2 Mn1 97.79(10) . . . . no
C10 Mn2 P2 Mn4 175.62(10) . . . . no
C10 Mn2 P2 Mn6 -42.90(11) . . . . no
C10 Mn2 P3 Mn3 -100.31(14) . . . . no
C10 Mn2 P3 Mn4 -179.58(13) . . . . no
C10 Mn2 P3 Mn7 41.39(15) . . . . no
C10 Mn2 P4 Mn1 -129.65(9) . . . . no
C10 Mn2 P4 Mn3 151.98(9) . . . . no
C10 Mn2 C6 C7 117.3(3) . . . . no
C10 Mn2 C7 C6 -37.79(18) . . . . no
C10 Mn2 C7 C8 80.6(2) . . . . no
C10 Mn2 C8 C7 -79.6(2) . . . . no
C10 Mn2 C8 C9 37.28(18) . . . . no
C10 Mn2 C9 C8 -117.4(3) . . . . no
C10 C6 C7 Mn2 62.7(2) . . . . no
C10 C6 C7 C8 1.9(4) . . . . no
C11 Mn3 P1 Mn1 -173.66(10) . . . . no
C11 Mn3 P1 Mn4 108.24(10) . . . . no
C11 Mn3 P1 Mn5 -30.96(11) . . . . no
C11 Mn3 P3 Mn2 149.31(9) . . . . no
C11 Mn3 P3 Mn4 -132.25(9) . . . . no
C11 Mn3 P3 Mn7 7.74(10) . . . . no
C11 Mn3 P4 Mn1 167.73(13) . . . . no
C11 Mn3 P4 Mn2 -112.78(13) . . . . no
C11 Mn3 C12 C13 116.7(3) . . . . no
C11 Mn3 C13 C12 -38.0(2) . . . . no
C11 Mn3 C13 C14 79.7(2) . . . . no
C11 Mn3 C14 C13 -80.4(2) . . . . no
C11 Mn3 C14 C15 37.45(19) . . . . no
C11 Mn3 C15 C14 -117.5(3) . . . . no
C11 C12 C13 Mn3 62.7(2) . . . . no
C11 C12 C13 C14 1.4(4) . . . . no
C12 Mn3 P1 Mn1 -150.8(2) . . . . no
C12 Mn3 P1 Mn4 131.1(2) . . . . no
C12 Mn3 P1 Mn5 -8.1(3) . . . . no
C12 Mn3 P3 Mn2 111.62(11) . . . . no
C12 Mn3 P3 Mn4 -169.93(11) . . . . no
C12 Mn3 P3 Mn7 -29.94(12) . . . . no
C12 Mn3 P4 Mn1 174.55(12) . . . . no
C12 Mn3 P4 Mn2 -105.95(12) . . . . no
C12 Mn3 C11 C15 -117.6(3) . . . . no
C12 Mn3 C13 C14 117.7(3) . . . . no
C12 Mn3 C14 C13 -37.6(2) . . . . no
C12 Mn3 C14 C15 80.3(2) . . . . no
C12 Mn3 C15 C11 37.6(2) . . . . no
C12 Mn3 C15 C14 -79.8(2) . . . . no
C12 C11 C15 Mn3 -61.8(2) . . . . no
C12 C11 C15 C14 -0.5(4) . . . . no
C12 C13 C14 Mn3 61.1(3) . . . . no
C12 C13 C14 C15 -1.7(4) . . . . no
C13 Mn3 P1 Mn1 -97.36(15) . . . . no
C13 Mn3 P1 Mn4 -175.46(15) . . . . no
C13 Mn3 P1 Mn5 45.34(16) . . . . no
C13 Mn3 P3 Mn2 96.24(14) . . . . no
C13 Mn3 P3 Mn4 174.68(14) . . . . no
C13 Mn3 P3 Mn7 -45.33(15) . . . . no
C13 Mn3 P4 Mn1 143.28(11) . . . . no
C13 Mn3 P4 Mn2 -137.22(11) . . . . no
C13 Mn3 C11 C12 37.9(2) . . . . no
C13 Mn3 C11 C15 -79.6(2) . . . . no
C13 Mn3 C12 C11 -116.7(3) . . . . no
C13 Mn3 C14 C15 117.8(3) . . . . no
C13 Mn3 C15 C11 80.3(2) . . . . no
C13 Mn3 C15 C14 -37.1(2) . . . . no
C13 C14 C15 Mn3 62.7(3) . . . . no
C13 C14 C15 C11 1.4(4) . . . . no
C14 Mn3 P1 Mn1 -111.41(11) . . . . no
C14 Mn3 P1 Mn4 170.49(11) . . . . no
C14 Mn3 P1 Mn5 31.30(12) . . . . no
C14 Mn3 P3 Mn2 141.6(2) . . . . no
C14 Mn3 P3 Mn4 -139.9(2) . . . . no
C14 Mn3 P3 Mn7 0.1(2) . . . . no
C14 Mn3 P4 Mn1 111.09(9) . . . . no
C14 Mn3 P4 Mn2 -169.41(9) . . . . no
C14 Mn3 C11 C12 80.1(2) . . . . no
C14 Mn3 C11 C15 -37.4(2) . . . . no
C14 Mn3 C12 C11 -79.6(2) . . . . no
C14 Mn3 C12 C13 37.1(2) . . . . no
C14 Mn3 C13 C12 -117.7(3) . . . . no
C14 Mn3 C15 C11 117.5(3) . . . . no
C15 Mn3 P1 Mn1 -148.24(9) . . . . no
C15 Mn3 P1 Mn4 133.66(9) . . . . no
C15 Mn3 P1 Mn5 -5.54(10) . . . . no
C15 Mn3 P3 Mn2 171.39(10) . . . . no
C15 Mn3 P3 Mn4 -110.17(10) . . . . no
C15 Mn3 P3 Mn7 29.82(11) . . . . no
C15 Mn3 P4 Mn1 113.97(12) . . . . no
C15 Mn3 P4 Mn2 -166.53(12) . . . . no
C15 Mn3 C11 C12 117.6(3) . . . . no
C15 Mn3 C12 C11 -37.3(2) . . . . no
C15 Mn3 C12 C13 79.4(2) . . . . no
C15 Mn3 C13 C12 -80.4(2) . . . . no
C15 Mn3 C13 C14 37.3(2) . . . . no
C15 Mn3 C14 C13 -117.8(3) . . . . no
C15 C11 C12 Mn3 62.5(2) . . . . no
C15 C11 C12 C13 -0.5(4) . . . . no
C16 Mn4 P1 Mn1 171.47(8) . . . . no
C16 Mn4 P1 Mn3 -110.74(8) . . . . no
C16 Mn4 P1 Mn5 30.25(9) . . . . no
C16 Mn4 P2 Mn1 -150.14(16) . . . . no
C16 Mn4 P2 Mn2 131.46(16) . . . . no
C16 Mn4 P2 Mn6 -9.38(17) . . . . no
C16 Mn4 P3 Mn2 -165.75(9) . . . . no
C16 Mn4 P3 Mn3 116.85(9) . . . . no
C16 Mn4 P3 Mn7 -24.97(10) . . . . no
C16 Mn4 C17 C18 -117.7(3) . . . . no
C16 Mn4 C18 C17 37.80(18) . . . . no
C16 Mn4 C18 C19 -80.28(19) . . . . no
C16 Mn4 C19 C18 79.88(19) . . . . no
C16 Mn4 C19 C20 -37.03(18) . . . . no
C16 Mn4 C20 C19 118.2(3) . . . . no
C16 C17 C18 Mn4 -61.3(2) . . . . no
C16 C17 C18 C19 -0.1(4) . . . . no
C17 Mn4 P1 Mn1 171.20(12) . . . . no
C17 Mn4 P1 Mn3 -111.01(13) . . . . no
C17 Mn4 P1 Mn5 29.98(14) . . . . no
C17 Mn4 P2 Mn1 -177.36(9) . . . . no
C17 Mn4 P2 Mn2 104.24(9) . . . . no
C17 Mn4 P2 Mn6 -36.60(10) . . . . no
C17 Mn4 P3 Mn2 -128.31(9) . . . . no
C17 Mn4 P3 Mn3 154.29(9) . . . . no
C17 Mn4 P3 Mn7 12.48(10) . . . . no
C17 Mn4 C16 C20 117.3(3) . . . . no
C17 Mn4 C18 C19 -118.1(3) . . . . no
C17 Mn4 C19 C18 36.92(18) . . . . no
C17 Mn4 C19 C20 -80.0(2) . . . . no
C17 Mn4 C20 C16 -38.00(18) . . . . no
C17 Mn4 C20 C19 80.3(2) . . . . no
C17 C16 C20 Mn4 62.0(2) . . . . no
C17 C16 C20 C19 1.0(4) . . . . no
C17 C18 C19 Mn4 -61.7(2) . . . . no
C17 C18 C19 C20 0.7(4) . . . . no
C18 Mn4 P1 Mn1 111.10(14) . . . . no
C18 Mn4 P1 Mn3 -171.11(14) . . . . no
C18 Mn4 P1 Mn5 -30.12(15) . . . . no
C18 Mn4 P2 Mn1 -154.66(8) . . . . no
C18 Mn4 P2 Mn2 126.94(8) . . . . no
C18 Mn4 P2 Mn6 -13.90(9) . . . . no
C18 Mn4 P3 Mn2 -103.40(9) . . . . no
C18 Mn4 P3 Mn3 179.20(9) . . . . no
C18 Mn4 P3 Mn7 37.39(11) . . . . no
C18 Mn4 C16 C17 -37.08(17) . . . . no
C18 Mn4 C16 C20 80.20(19) . . . . no
C18 Mn4 C17 C16 117.7(3) . . . . no
C18 Mn4 C19 C20 -116.9(3) . . . . no
C18 Mn4 C20 C16 -80.2(2) . . . . no
C18 Mn4 C20 C19 38.08(18) . . . . no
C18 C19 C20 Mn4 -62.4(2) . . . . no
C18 C19 C20 C16 -1.1(4) . . . . no
C19 Mn4 P1 Mn1 106.31(9) . . . . no
C19 Mn4 P1 Mn3 -175.90(9) . . . . no
C19 Mn4 P1 Mn5 -34.91(10) . . . . no
C19 Mn4 P2 Mn1 -116.75(9) . . . . no
C19 Mn4 P2 Mn2 164.85(9) . . . . no
C19 Mn4 P2 Mn6 24.01(10) . . . . no
C19 Mn4 P3 Mn2 -125.25(17) . . . . no
C19 Mn4 P3 Mn3 157.34(17) . . . . no
C19 Mn4 P3 Mn7 15.53(18) . . . . no
C19 Mn4 C16 C17 -80.00(19) . . . . no
C19 Mn4 C16 C20 37.28(18) . . . . no
C19 Mn4 C17 C16 80.17(19) . . . . no
C19 Mn4 C17 C18 -37.58(18) . . . . no
C19 Mn4 C18 C17 118.1(3) . . . . no
C19 Mn4 C20 C16 -118.2(3) . . . . no
C20 Mn4 P1 Mn1 138.24(8) . . . . no
C20 Mn4 P1 Mn3 -143.98(8) . . . . no
C20 Mn4 P1 Mn5 -2.99(9) . . . . no
C20 Mn4 P2 Mn1 -103.27(11) . . . . no
C20 Mn4 P2 Mn2 178.33(11) . . . . no
C20 Mn4 P2 Mn6 37.49(12) . . . . no
C20 Mn4 P3 Mn2 -177.43(11) . . . . no
C20 Mn4 P3 Mn3 105.16(11) . . . . no
C20 Mn4 P3 Mn7 -36.65(13) . . . . no
C20 Mn4 C16 C17 -117.3(3) . . . . no
C20 Mn4 C17 C16 37.48(17) . . . . no
C20 Mn4 C17 C18 -80.27(19) . . . . no
C20 Mn4 C18 C17 80.2(2) . . . . no
C20 Mn4 C18 C19 -37.87(18) . . . . no
C20 Mn4 C19 C18 116.9(3) . . . . no
C20 C16 C17 Mn4 -62.1(2) . . . . no
C20 C16 C17 C18 -0.5(4) . . . . no
C21 Mn5 P1 Mn1 -2.27(16) . . . . no
C21 Mn5 P1 Mn3 -124.39(15) . . . . no
C21 Mn5 P1 Mn4 116.52(15) . . . . no
C21 Mn5 C22 C23 -117.2(3) . . . . no
C21 Mn5 C23 C22 37.74(18) . . . . no
C21 Mn5 C23 C24 -80.5(2) . . . . no
C21 Mn5 C24 C23 80.0(2) . . . . no
C21 Mn5 C24 C25 -38.04(18) . . . . no
C21 Mn5 C25 C24 117.1(3) . . . . no
C21 C22 C23 Mn5 -61.9(2) . . . . no
C21 C22 C23 C24 -0.5(4) . . . . no
C22 Mn5 P1 Mn1 -79.7(3) . . . . no
C22 Mn5 P1 Mn3 158.2(2) . . . . no
C22 Mn5 P1 Mn4 39.1(3) . . . . no
C22 Mn5 C21 C25 118.0(3) . . . . no
C22 Mn5 C23 C24 -118.2(3) . . . . no
C22 Mn5 C24 C23 37.40(18) . . . . no
C22 Mn5 C24 C25 -80.6(2) . . . . no
C22 Mn5 C25 C21 -37.23(18) . . . . no
C22 Mn5 C25 C24 79.9(2) . . . . no
C22 C21 C25 Mn5 61.7(2) . . . . no
C22 C21 C25 C24 -0.7(4) . . . . no
C22 C23 C24 Mn5 -60.9(2) . . . . no
C22 C23 C24 C25 0.1(4) . . . . no
C23 Mn5 P1 Mn1 -88.16(11) . . . . no
C23 Mn5 P1 Mn3 149.72(11) . . . . no
C23 Mn5 P1 Mn4 30.63(11) . . . . no
C23 Mn5 C21 C22 -37.90(19) . . . . no
C23 Mn5 C21 C25 80.1(2) . . . . no
C23 Mn5 C22 C21 117.2(3) . . . . no
C23 Mn5 C24 C25 -118.0(3) . . . . no
C23 Mn5 C25 C21 -80.0(2) . . . . no
C23 Mn5 C25 C24 37.15(18) . . . . no
C23 C24 C25 Mn5 -61.4(2) . . . . no
C23 C24 C25 C21 0.4(3) . . . . no
C24 Mn5 P1 Mn1 -57.04(10) . . . . no
C24 Mn5 P1 Mn3 -179.15(10) . . . . no
C24 Mn5 P1 Mn4 61.76(10) . . . . no
C24 Mn5 C21 C22 -80.3(2) . . . . no
C24 Mn5 C21 C25 37.72(18) . . . . no
C24 Mn5 C22 C21 80.1(2) . . . . no
C24 Mn5 C22 C23 -37.03(18) . . . . no
C24 Mn5 C23 C22 118.2(3) . . . . no
C24 Mn5 C25 C21 -117.1(3) . . . . no
C25 Mn5 P1 Mn1 -19.40(10) . . . . no
C25 Mn5 P1 Mn3 -141.52(10) . . . . no
C25 Mn5 P1 Mn4 99.39(10) . . . . no
C25 Mn5 C21 C22 -118.0(3) . . . . no
C25 Mn5 C22 C21 37.57(19) . . . . no
C25 Mn5 C22 C23 -79.6(2) . . . . no
C25 Mn5 C23 C22 80.8(2) . . . . no
C25 Mn5 C23 C24 -37.39(18) . . . . no
C25 Mn5 C24 C23 118.0(3) . . . . no
C25 C21 C22 Mn5 -61.6(2) . . . . no
C25 C21 C22 C23 0.7(4) . . . . no
C26 Mn7 P3 Mn2 -177.84(9) . . . . no
C26 Mn7 P3 Mn3 -57.01(10) . . . . no
C26 Mn7 P3 Mn4 63.42(10) . . . . no
C26 Mn7 C27 C28 -117.9(3) . . . . no
C26 Mn7 C28 C27 37.16(18) . . . . no
C26 Mn7 C28 C29 -80.1(2) . . . . no
C26 Mn7 C29 C28 80.4(2) . . . . no
C26 Mn7 C29 C30 -37.28(18) . . . . no
C26 Mn7 C30 C29 118.2(3) . . . . no
C26 C27 C28 Mn7 -62.1(2) . . . . no
C26 C27 C28 C29 -0.2(4) . . . . no
C27 Mn7 P3 Mn2 -143.91(10) . . . . no
C27 Mn7 P3 Mn3 -23.09(11) . . . . no
C27 Mn7 P3 Mn4 97.35(10) . . . . no
C27 Mn7 C26 C30 118.0(3) . . . . no
C27 Mn7 C28 C29 -117.3(3) . . . . no
C27 Mn7 C29 C28 38.04(18) . . . . no
C27 Mn7 C29 C30 -79.6(2) . . . . no
C27 Mn7 C30 C26 -37.22(18) . . . . no
C27 Mn7 C30 C29 81.0(2) . . . . no
C27 C26 C30 Mn7 60.8(2) . . . . no
C27 C26 C30 C29 0.4(4) . . . . no
C27 C28 C29 Mn7 -62.1(2) . . . . no
C27 C28 C29 C30 0.4(4) . . . . no
C28 Mn7 P3 Mn2 -140.5(2) . . . . no
C28 Mn7 P3 Mn3 -19.6(2) . . . . no
C28 Mn7 P3 Mn4 100.8(2) . . . . no
C28 Mn7 C26 C27 -37.86(18) . . . . no
C28 Mn7 C26 C30 80.2(2) . . . . no
C28 Mn7 C27 C26 117.9(3) . . . . no
C28 Mn7 C29 C30 -117.7(3) . . . . no
C28 Mn7 C30 C26 -80.48(19) . . . . no
C28 Mn7 C30 C29 37.77(19) . . . . no
C28 C29 C30 Mn7 -61.6(2) . . . . no
C28 C29 C30 C26 -0.5(4) . . . . no
C29 Mn7 P3 Mn2 134.13(17) . . . . no
C29 Mn7 P3 Mn3 -105.04(17) . . . . no
C29 Mn7 P3 Mn4 15.39(19) . . . . no
C29 Mn7 C26 C27 -80.8(2) . . . . no
C29 Mn7 C26 C30 37.24(18) . . . . no
C29 Mn7 C27 C26 80.1(2) . . . . no
C29 Mn7 C27 C28 -37.82(18) . . . . no
C29 Mn7 C28 C27 117.3(3) . . . . no
C29 Mn7 C30 C26 -118.2(3) . . . . no
C30 Mn7 P3 Mn2 145.96(10) . . . . no
C30 Mn7 P3 Mn3 -93.21(10) . . . . no
C30 Mn7 P3 Mn4 27.22(11) . . . . no
C30 Mn7 C26 C27 -118.0(3) . . . . no
C30 Mn7 C27 C26 37.46(18) . . . . no
C30 Mn7 C27 C28 -80.4(2) . . . . no
C30 Mn7 C28 C27 79.82(19) . . . . no
C30 Mn7 C28 C29 -37.48(18) . . . . no
C30 Mn7 C29 C28 117.7(3) . . . . no
C30 C26 C27 Mn7 -61.2(2) . . . . no
C30 C26 C27 C28 -0.2(4) . . . . no
C31 Mn6 P2 Mn1 149.47(10) . . . . no
C31 Mn6 P2 Mn2 -91.08(11) . . . . no
C31 Mn6 P2 Mn4 29.64(11) . . . . no
C31 Mn6 C32 C33 -118.5(3) . . . . no
C31 Mn6 C33 C32 36.96(18) . . . . no
C31 Mn6 C33 C34 -80.9(2) . . . . no
C31 Mn6 C34 C33 79.5(2) . . . . no
C31 Mn6 C34 C35 -38.06(18) . . . . no
C31 Mn6 C35 C34 117.2(3) . . . . no
C31 C32 C33 Mn6 -60.9(2) . . . . no
C31 C32 C33 C34 -0.3(4) . . . . no
C32 Mn6 P2 Mn1 -176.17(9) . . . . no
C32 Mn6 P2 Mn2 -56.72(10) . . . . no
C32 Mn6 P2 Mn4 64.00(10) . . . . no
C32 Mn6 C31 C35 118.1(3) . . . . no
C32 Mn6 C33 C34 -117.9(3) . . . . no
C32 Mn6 C34 C33 37.26(18) . . . . no
C32 Mn6 C34 C35 -80.3(2) . . . . no
C32 Mn6 C35 C31 -37.03(18) . . . . no
C32 Mn6 C35 C34 80.2(2) . . . . no
C32 C31 C35 Mn6 61.5(2) . . . . no
C32 C31 C35 C34 -0.3(4) . . . . no
C32 C33 C34 Mn6 -61.8(2) . . . . no
C32 C33 C34 C35 0.1(4) . . . . no
C33 Mn6 P2 Mn1 -139.66(10) . . . . no
C33 Mn6 P2 Mn2 -20.21(11) . . . . no
C33 Mn6 P2 Mn4 100.51(10) . . . . no
C33 Mn6 C31 C32 -37.09(18) . . . . no
C33 Mn6 C31 C35 81.0(2) . . . . no
C33 Mn6 C32 C31 118.5(3) . . . . no
C33 Mn6 C34 C35 -117.6(3) . . . . no
C33 Mn6 C35 C31 -79.4(2) . . . . no
C33 Mn6 C35 C34 37.77(18) . . . . no
C33 C34 C35 Mn6 -62.4(2) . . . . no
C33 C34 C35 C31 0.1(4) . . . . no
C34 Mn6 P2 Mn1 -126.08(17) . . . . no
C34 Mn6 P2 Mn2 -6.62(19) . . . . no
C34 Mn6 P2 Mn4 114.09(18) . . . . no
C34 Mn6 C31 C32 -80.2(2) . . . . no
C34 Mn6 C31 C35 37.90(18) . . . . no
C34 Mn6 C32 C31 80.8(2) . . . . no
C34 Mn6 C32 C33 -37.77(18) . . . . no
C34 Mn6 C33 C32 117.9(3) . . . . no
C34 Mn6 C35 C31 -117.2(3) . . . . no
C35 Mn6 P2 Mn1 144.0(2) . . . . no
C35 Mn6 P2 Mn2 -96.6(2) . . . . no
C35 Mn6 P2 Mn4 24.1(2) . . . . no
C35 Mn6 C31 C32 -118.1(3) . . . . no
C35 Mn6 C32 C31 37.77(18) . . . . no
C35 Mn6 C32 C33 -80.8(2) . . . . no
C35 Mn6 C33 C32 80.1(2) . . . . no
C35 Mn6 C33 C34 -37.73(18) . . . . no
C35 Mn6 C34 C33 117.6(3) . . . . no
C35 C31 C32 Mn6 -60.3(2) . . . . no
C35 C31 C32 C33 0.3(4) . . . . no
C36 Mn5 P1 Mn1 84.26(13) . . . . no
C36 Mn5 P1 Mn3 -37.85(13) . . . . no
C36 Mn5 P1 Mn4 -156.94(13) . . . . no
C36 Mn5 C21 C22 126.2(2) . . . . no
C36 Mn5 C21 C25 -115.8(2) . . . . no
C36 Mn5 C22 C21 -57.8(2) . . . . no
C36 Mn5 C22 C23 -174.9(2) . . . . no
C36 Mn5 C23 C22 8.6(4) . . . . no
C36 Mn5 C23 C24 -109.6(3) . . . . no
C36 Mn5 C24 C23 124.1(3) . . . . no
C36 Mn5 C24 C25 6.0(3) . . . . no
C36 Mn5 C25 C21 66.8(2) . . . . no
C36 Mn5 C25 C24 -176.1(2) . . . . no
C37 Mn5 P1 Mn1 178.33(11) . . . . no
C37 Mn5 P1 Mn3 56.21(12) . . . . no
C37 Mn5 P1 Mn4 -62.88(11) . . . . no
C37 Mn5 C21 C22 34.2(3) . . . . no
C37 Mn5 C21 C25 152.2(2) . . . . no
C37 Mn5 C22 C21 -155.0(2) . . . . no
C37 Mn5 C22 C23 87.9(2) . . . . no
C37 Mn5 C23 C22 -96.8(2) . . . . no
C37 Mn5 C23 C24 145.0(2) . . . . no
C37 Mn5 C24 C23 -44.1(2) . . . . no
C37 Mn5 C24 C25 -162.16(19) . . . . no
C37 Mn5 C25 C21 -73.4(4) . . . . no
C37 Mn5 C25 C24 43.7(4) . . . . no
C38 Mn7 P3 Mn2 -49.05(11) . . . . no
C38 Mn7 P3 Mn3 71.78(11) . . . . no
C38 Mn7 P3 Mn4 -167.79(11) . . . . no
C38 Mn7 C26 C27 31.3(3) . . . . no
C38 Mn7 C26 C30 149.4(2) . . . . no
C38 Mn7 C27 C26 -156.0(2) . . . . no
C38 Mn7 C27 C28 86.2(2) . . . . no
C38 Mn7 C28 C27 -95.9(2) . . . . no
C38 Mn7 C28 C29 146.8(2) . . . . no
C38 Mn7 C29 C28 -40.5(2) . . . . no
C38 Mn7 C29 C30 -158.2(2) . . . . no
C38 Mn7 C30 C26 -70.4(4) . . . . no
C38 Mn7 C30 C29 47.9(4) . . . . no
C39 Mn7 P3 Mn2 46.81(11) . . . . no
C39 Mn7 P3 Mn3 167.63(11) . . . . no
C39 Mn7 P3 Mn4 -71.93(11) . . . . no
C39 Mn7 C26 C27 -143.2(2) . . . . no
C39 Mn7 C26 C30 -25.2(3) . . . . no
C39 Mn7 C27 C26 89.2(3) . . . . no
C39 Mn7 C27 C28 -28.6(4) . . . . no
C39 Mn7 C28 C27 166.75(19) . . . . no
C39 Mn7 C28 C29 49.5(2) . . . . no
C39 Mn7 C29 C28 -138.1(2) . . . . no
C39 Mn7 C29 C30 104.2(2) . . . . no
C39 Mn7 C30 C26 162.35(19) . . . . no
C39 Mn7 C30 C29 -79.4(2) . . . . no
C40 Mn6 P2 Mn1 53.13(11) . . . . no
C40 Mn6 P2 Mn2 172.59(11) . . . . no
C40 Mn6 P2 Mn4 -66.69(11) . . . . no
C40 Mn6 C31 C32 156.9(2) . . . . no
C40 Mn6 C31 C35 -85.0(2) . . . . no
C40 Mn6 C32 C31 -30.9(3) . . . . no
C40 Mn6 C32 C33 -149.4(2) . . . . no
C40 Mn6 C33 C32 73.5(4) . . . . no
C40 Mn6 C33 C34 -44.3(4) . . . . no
C40 Mn6 C34 C33 160.49(19) . . . . no
C40 Mn6 C34 C35 42.9(2) . . . . no
C40 Mn6 C35 C31 97.9(2) . . . . no
C40 Mn6 C35 C34 -144.9(2) . . . . no
C41 Mn6 P2 Mn1 -43.59(11) . . . . no
C41 Mn6 P2 Mn2 75.87(11) . . . . no
C41 Mn6 P2 Mn4 -163.41(11) . . . . no
C41 Mn6 C31 C32 -85.7(3) . . . . no
C41 Mn6 C31 C35 32.3(4) . . . . no
C41 Mn6 C32 C31 140.5(2) . . . . no
C41 Mn6 C32 C33 22.0(3) . . . . no
C41 Mn6 C33 C32 -163.9(2) . . . . no
C41 Mn6 C33 C34 78.3(2) . . . . no
C41 Mn6 C34 C33 -103.1(2) . . . . no
C41 Mn6 C34 C35 139.3(2) . . . . no
C41 Mn6 C35 C31 -163.71(19) . . . . no
C41 Mn6 C35 C34 -46.5(2) . . . . no
C43 Cl3 C43 Cl3 0.0(5) 2_666 2_666 . . no
C43 Cl3 C43 Cl3 0.0(4) 2_666 . . 2_666 no

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 0 1 0.0217 6.9986 -0.0020 0.9903 0.6160 -0.4479 0.7208
-7 0 -1 0.0267 -6.9986 0.0020 -0.9903 -0.6160 0.4479 -0.7208
0 7 4 0.1675 0.0041 7.0011 4.0033 -0.6057 0.5153 0.6633
0 0 -13 0.0295 -0.0066 0.0022 -12.9996 0.6975 0.7124 -0.1014
0 0 13 0.0085 0.0066 -0.0022 12.9996 -0.6975 -0.7124 0.1014
-3 -6 -5 0.1751 -3.0035 -5.9999 -4.9987 0.3165 -0.1871 -0.8864

_olex2_submission_special_instructions 'No special instructions were received'

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1404885'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
#===============================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
;
;
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C48 H40 Mn8 O8 P4, 2(C H2 Cl2)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C50 H44 Cl4 Mn8 O8 P4'
_chemical_formula_weight         1478.05
_chemical_compound_source        'see text'
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H44Cl4Mn8P4O8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
#===END
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_symmetry_Int_Tables_number      15
_cell_length_a                   29.4777(8)
_cell_length_b                   11.0635(3)
_cell_length_c                   21.2608(6)
_cell_angle_alpha                90
_cell_angle_beta                 132.060(4)
_cell_angle_gamma                90
_cell_volume                     5147.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7480
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.4760
_cell_measurement_theta_min      3.9920
_cell_special_details            
;
;
_exptl_absorpt_coefficient_mu    18.978
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.443
# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.0411
_exptl_crystal_size_min          0.0365
_exptl_crystal_size_rad          ?
#===============================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
# number of measured reflections (redundant set)
_diffrn_reflns_number            13730
_diffrn_reflns_reduction_process 
;
;
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         73.5826
_diffrn_reflns_theta_min         4.04
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.9868
_diffrn_measured_fraction_theta_max 0.9484
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -94.00   -6.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  125.0000   60.0000 176

#__ type_ start__ end____ width___ exp.time_
  2 omega   25.00   96.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   37.0000  -30.0000 142

#__ type_ start__ end____ width___ exp.time_
  3 omega   77.00  105.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   85.0000 -161.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00  121.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000   30.0000 176

#__ type_ start__ end____ width___ exp.time_
  5 omega   89.00  158.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000 -120.0000 138

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00  109.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000   90.0000 150

#__ type_ start__ end____ width___ exp.time_
  7 omega   75.00  151.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000  -60.0000 152

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   75.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
  9 omega   76.00  101.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega  125.00  152.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega   29.00   55.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega -123.00    5.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -19.0000   60.0000 256

#__ type_ start__ end____ width___ exp.time_
 13 omega -120.00   -8.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.2064  -77.0000   30.0000 224

#__ type_ start__ end____ width___ exp.time_
 14 omega   12.00  115.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2064   57.0000 -150.0000 206

#__ type_ start__ end____ width___ exp.time_
 15 omega   32.00   76.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -150.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0473297000
_diffrn_orient_matrix_UB_12      0.0790102000
_diffrn_orient_matrix_UB_13      0.0095326000
_diffrn_orient_matrix_UB_21      -0.0404270000
_diffrn_orient_matrix_UB_22      0.1120847000
_diffrn_orient_matrix_UB_23      -0.0267602000
_diffrn_orient_matrix_UB_31      0.0328714000
_diffrn_orient_matrix_UB_32      0.0241690000
_diffrn_orient_matrix_UB_33      0.0933709000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
# number of observed reflections (> n sig(I))
_reflns_number_gt                4070
# number of unique reflections
_reflns_number_total             4948
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2σ(i)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0667
#===============================================================================
# 8. REFINEMENT DATA
_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
#===============================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn Uani 0.95647(2) 0.34378(3) 0.75729(3) 1.000 0.0099(1) d . . .
Mn2 Mn Uani 0.95049(2) 0.17271(3) 0.66197(3) 1.000 0.0098(1) d . . .
Mn3 Mn Uani 0.88555(2) 0.49912(3) 0.52403(3) 1.000 0.0132(1) d . . .
Mn4 Mn Uani 0.90312(2) 0.00870(4) 0.78975(3) 1.000 0.0139(1) d . . .
P1 P Uani 0.94288(3) 0.37387(5) 0.63972(4) 1.000 0.0110(2) d . . .
P2 P Uani 0.95059(3) 0.13977(5) 0.76692(4) 1.000 0.0110(2) d . . .
O1 O Uani 0.93216(10) 0.70562(17) 0.63876(14) 1.000 0.0269(6) d . . .
O2 O Uani 0.95353(10) 0.14423(19) 0.94283(13) 1.000 0.0289(7) d . . .
O3 O Uani 0.77643(9) 0.4602(2) 0.50016(14) 1.000 0.0315(7) d . . .
O4 O Uani 0.78808(9) 0.14549(19) 0.67663(14) 1.000 0.0285(6) d . . .
C1 C Uani 0.89656(12) 0.3469(2) 0.78428(18) 1.000 0.0179(8) d . . .
C2 C Uani 0.86352(12) 0.3861(2) 0.70023(18) 1.000 0.0163(8) d . . .
C3 C Uani 0.89150(12) 0.4935(2) 0.70435(18) 1.000 0.0167(8) d . . .
C4 C Uani 0.94250(12) 0.5177(2) 0.78958(18) 1.000 0.0174(8) d . . .
C5 C Uani 0.94571(12) 0.4260(2) 0.83929(18) 1.000 0.0170(8) d . . .
C6 C Uani 0.86838(13) 0.0619(3) 0.59034(18) 1.000 0.0216(8) d . . .
C7 C Uani 0.91539(13) -0.0033(2) 0.60369(18) 1.000 0.0198(8) d . . .
C8 C Uani 0.93094(13) 0.0599(2) 0.56253(17) 1.000 0.0193(8) d . . .
C9 C Uani 0.89467(13) 0.1632(2) 0.52598(17) 1.000 0.0191(8) d . . .
C10 C Uani 0.85564(12) 0.1651(2) 0.54307(17) 1.000 0.0200(8) d . . .
C11 C Uani 0.91427(13) 0.4289(2) 0.45981(18) 1.000 0.0179(8) d . . .
C12 C Uani 0.84982(13) 0.4215(3) 0.40436(18) 1.000 0.0209(8) d . . .
C13 C Uani 0.82731(14) 0.5405(3) 0.39150(18) 1.000 0.0236(8) d . . .
C14 C Uani 0.87745(14) 0.6214(3) 0.43836(19) 1.000 0.0232(9) d . . .
C15 C Uani 0.93147(13) 0.5526(2) 0.48118(18) 1.000 0.0200(8) d . . .
C16 C Uani 0.90616(16) -0.1542(2) 0.8471(2) 1.000 0.0281(10) d . . .
C17 C Uani 0.95758(14) -0.1533(2) 0.85380(19) 1.000 0.0221(8) d . . .
C18 C Uani 0.93530(13) -0.1521(2) 0.77108(19) 1.000 0.0205(8) d . . .
C19 C Uani 0.87117(14) -0.1536(2) 0.7131(2) 1.000 0.0259(9) d . . .
C20 C Uani 0.85324(15) -0.1550(3) 0.7609(2) 1.000 0.0316(10) d . . .
C21 C Uani 0.82025(13) 0.4736(2) 0.51098(18) 1.000 0.0202(8) d . . .
C22 C Uani 0.91323(13) 0.6221(2) 0.59454(18) 1.000 0.0187(8) d . . .
C23 C Uani 0.83408(13) 0.0931(2) 0.72119(18) 1.000 0.0196(8) d . . .
C24 C Uani 0.93284(13) 0.0929(2) 0.88123(18) 1.000 0.0194(8) d . . .
Cl1 Cl Uani 0.77817(4) 0.80291(8) 0.44598(6) 1.000 0.0420(3) d . . .
Cl2 Cl Uani 0.79661(5) 0.93419(11) 0.34498(7) 1.000 0.0579(4) d . . .
C25 C Uani 0.75638(16) 0.9263(3) 0.3789(2) 1.000 0.0390(11) d . . .
H1 H Uiso 0.88730 0.28000 0.80030 1.000 0.0210 c R . .
H2 H Uiso 0.82960 0.34820 0.65120 1.000 0.0200 c R . .
H3 H Uiso 0.87830 0.54020 0.65830 1.000 0.0200 c R . .
H4 H Uiso 0.96940 0.58210 0.80990 1.000 0.0210 c R . .
H5 H Uiso 0.97520 0.41970 0.89800 1.000 0.0200 c R . .
H6 H Uiso 0.84920 0.03980 0.60980 1.000 0.0260 c R . .
H7 H Uiso 0.93300 -0.07490 0.63410 1.000 0.0240 c R . .
H8 H Uiso 0.96010 0.03660 0.56030 1.000 0.0230 c R . .
H9 H Uiso 0.89580 0.22130 0.49550 1.000 0.0230 c R . .
H10 H Uiso 0.82690 0.22410 0.52590 1.000 0.0240 c R . .
H11 H Uiso 0.94080 0.36410 0.47900 1.000 0.0210 c R . .
H12 H Uiso 0.82650 0.35130 0.38070 1.000 0.0250 c R . .
H13 H Uiso 0.78640 0.56190 0.35790 1.000 0.0280 c R . .
H14 H Uiso 0.87530 0.70500 0.44060 1.000 0.0280 c R . .
H15 H Uiso 0.97110 0.58270 0.51690 1.000 0.0240 c R . .
H16 H Uiso 0.90750 -0.15420 0.89210 1.000 0.0340 c R . .
H17 H Uiso 0.99840 -0.15350 0.90380 1.000 0.0270 c R . .
H18 H Uiso 0.95920 -0.15050 0.75710 1.000 0.0250 c R . .
H19 H Uiso 0.84520 -0.15360 0.65430 1.000 0.0310 c R . .
H20 H Uiso 0.81330 -0.15630 0.73870 1.000 0.0380 c R . .
H25A H Uiso 0.71300 0.92050 0.32970 1.000 0.0470 c R . .
H25B H Uiso 0.76310 1.00040 0.40850 1.000 0.0470 c R . .


_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P1 2.2755(10) . . yes
Mn1 P1 2.2369(10) . 2_756 yes
Mn1 P2 2.2834(7) . . yes
Mn1 C1 2.193(4) . . yes
Mn1 C2 2.178(4) . . yes
Mn1 C3 2.189(3) . . yes
Mn1 C4 2.173(3) . . yes
Mn1 C5 2.170(4) . . yes
Mn2 P1 2.2550(7) . . yes
Mn2 P2 2.2394(11) . 2_756 yes
Mn2 P2 2.2589(10) . . yes
Mn2 C6 2.178(4) . . yes
Mn2 C7 2.163(2) . . yes
Mn2 C8 2.174(3) . . yes
Mn2 C9 2.169(3) . . yes
Mn2 C10 2.178(3) . . yes
Mn3 P1 2.2928(7) . . yes
Mn3 C11 2.176(4) . . yes
Mn3 C12 2.175(3) . . yes
Mn3 C13 2.148(3) . . yes
Mn3 C14 2.150(4) . . yes
Mn3 C15 2.160(4) . . yes
Mn3 C21 1.774(5) . . yes
Mn3 C22 1.768(3) . . yes
Mn4 P2 2.2819(11) . . yes
Mn4 C16 2.144(3) . . yes
Mn4 C17 2.171(3) . . yes
Mn4 C18 2.174(3) . . yes
Mn4 C19 2.170(3) . . yes
Mn4 C20 2.147(4) . . yes
Mn4 C23 1.779(3) . . yes
Mn4 C24 1.771(3) . . yes
O1 C22 1.160(3) . . yes
O2 C24 1.157(4) . . yes
O3 C21 1.160(6) . . yes
O4 C23 1.162(4) . . yes
C1 C2 1.414(4) . . no
C1 C5 1.401(4) . . no
C1 H1 0.9300 . . no
C2 C3 1.415(4) . . no
C2 H2 0.9300 . . no
C3 C4 1.402(4) . . no
C3 H3 0.9300 . . no
C4 C5 1.422(4) . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C6 C7 1.412(6) . . no
C6 C10 1.396(4) . . no
C6 H6 0.9300 . . no
C7 C8 1.415(5) . . no
C7 H7 0.9300 . . no
C8 C9 1.393(4) . . no
C8 H8 0.9300 . . no
C9 C10 1.420(6) . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 C12 1.416(6) . . no
C11 C15 1.424(3) . . no
C11 H11 0.9300 . . no
C12 C13 1.416(5) . . no
C12 H12 0.9300 . . no
C13 C14 1.416(5) . . no
C13 H13 0.9300 . . no
C14 C15 1.415(6) . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 C17 1.424(7) . . no
C16 C20 1.401(5) . . no
C16 H16 0.9300 . . no
C17 C18 1.406(5) . . no
C17 H17 0.9300 . . no
C18 C19 1.404(6) . . no
C18 H18 0.9300 . . no
C19 C20 1.426(7) . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
Cl1 C25 1.756(3) . . yes
Cl2 C25 1.755(6) . . yes
C25 H25A 0.9700 . . no
C25 H25B 0.9700 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 P1 101.28(4) . . 2_756 yes
P1 Mn1 P2 105.97(3) . . . yes
P1 Mn1 P2 100.95(3) 2_756 . . yes
P1 Mn1 C1 134.85(8) . . . yes
P1 Mn1 C1 120.94(8) 2_756 . . yes
P1 Mn1 C2 97.28(9) . . . yes
P1 Mn1 C2 149.52(8) 2_756 . . yes
P1 Mn1 C3 82.81(10) . . . yes
P1 Mn1 C3 121.37(8) 2_756 . . yes
P1 Mn1 C4 106.64(9) . . . yes
P1 Mn1 C4 88.10(10) 2_756 . . yes
P1 Mn1 C5 143.93(7) . . . yes
P1 Mn1 C5 87.88(10) 2_756 . . yes
P2 Mn1 C1 82.49(7) . . . yes
P2 Mn1 C2 96.87(7) . . . yes
P2 Mn1 C3 134.54(10) . . . yes
P2 Mn1 C4 143.62(11) . . . yes
P2 Mn1 C5 106.36(8) . . . yes
C1 Mn1 C2 37.74(11) . . . yes
C1 Mn1 C3 62.74(12) . . . yes
C1 Mn1 C4 63.06(12) . . . yes
C1 Mn1 C5 37.46(12) . . . yes
C2 Mn1 C3 37.82(12) . . . yes
C2 Mn1 C4 63.37(12) . . . yes
C2 Mn1 C5 63.32(12) . . . yes
C3 Mn1 C4 37.50(11) . . . yes
C3 Mn1 C5 63.09(11) . . . yes
C4 Mn1 C5 38.22(11) . . . yes
P1 Mn2 P2 107.49(3) . . . yes
P1 Mn2 P2 101.76(4) . . 2_756 yes
P1 Mn2 C6 120.08(9) . . . yes
P1 Mn2 C7 145.69(8) . . . yes
P1 Mn2 C8 115.99(7) . . . yes
P1 Mn2 C9 83.58(6) . . . yes
P1 Mn2 C10 85.69(6) . . . yes
P2 Mn2 P2 99.64(4) . . 2_756 yes
P2 Mn2 C6 82.26(10) . . . yes
P2 Mn2 C6 135.65(10) 2_756 . . yes
P2 Mn2 C7 95.98(10) . . . yes
P2 Mn2 C7 98.45(11) 2_756 . . yes
P2 Mn2 C8 86.56(11) 2_756 . . yes
P2 Mn2 C8 133.79(9) . . . yes
P2 Mn2 C9 143.79(12) . . . yes
P2 Mn2 C9 111.96(12) 2_756 . . yes
P2 Mn2 C10 106.95(11) . . . yes
P2 Mn2 C10 148.84(10) 2_756 . . yes
C6 Mn2 C7 37.97(16) . . . yes
C6 Mn2 C8 63.28(15) . . . yes
C6 Mn2 C9 62.95(14) . . . yes
C6 Mn2 C10 37.39(11) . . . yes
C7 Mn2 C8 38.08(14) . . . yes
C7 Mn2 C9 63.14(10) . . . yes
C7 Mn2 C10 63.32(11) . . . yes
C8 Mn2 C9 37.41(10) . . . yes
C8 Mn2 C10 63.34(14) . . . yes
C9 Mn2 C10 38.13(16) . . . yes
P1 Mn3 C11 98.07(8) . . . yes
P1 Mn3 C12 116.60(9) . . . yes
P1 Mn3 C13 154.55(9) . . . yes
P1 Mn3 C14 150.80(13) . . . yes
P1 Mn3 C15 113.48(9) . . . yes
P1 Mn3 C21 90.82(9) . . . yes
P1 Mn3 C22 88.03(9) . . . yes
C11 Mn3 C12 37.99(15) . . . yes
C11 Mn3 C13 63.77(14) . . . yes
C11 Mn3 C14 64.03(13) . . . yes
C11 Mn3 C15 38.35(10) . . . yes
C11 Mn3 C21 133.06(13) . . . yes
C11 Mn3 C22 130.88(17) . . . yes
C12 Mn3 C13 38.24(13) . . . yes
C12 Mn3 C14 64.25(13) . . . yes
C12 Mn3 C15 64.15(14) . . . yes
C12 Mn3 C21 97.46(15) . . . yes
C12 Mn3 C22 151.96(14) . . . yes
C13 Mn3 C14 38.47(14) . . . yes
C13 Mn3 C15 64.18(15) . . . yes
C13 Mn3 C21 89.93(16) . . . yes
C13 Mn3 C22 117.23(12) . . . yes
C14 Mn3 C15 38.33(15) . . . yes
C14 Mn3 C21 118.33(15) . . . yes
C14 Mn3 C22 87.73(13) . . . yes
C15 Mn3 C21 153.99(13) . . . yes
C15 Mn3 C22 94.78(16) . . . yes
C21 Mn3 C22 95.23(17) . . . yes
P2 Mn4 C16 149.01(14) . . . yes
P2 Mn4 C17 110.90(13) . . . yes
P2 Mn4 C18 94.38(11) . . . yes
P2 Mn4 C19 112.67(12) . . . yes
P2 Mn4 C20 151.10(12) . . . yes
P2 Mn4 C23 91.15(12) . . . yes
P2 Mn4 C24 88.66(13) . . . yes
C16 Mn4 C17 38.54(19) . . . yes
C16 Mn4 C18 63.82(16) . . . yes
C16 Mn4 C19 64.11(12) . . . yes
C16 Mn4 C20 38.10(13) . . . yes
C16 Mn4 C23 119.76(18) . . . yes
C16 Mn4 C24 90.93(12) . . . yes
C17 Mn4 C18 37.76(12) . . . yes
C17 Mn4 C19 63.55(11) . . . yes
C17 Mn4 C20 63.90(15) . . . yes
C17 Mn4 C23 155.04(15) . . . yes
C17 Mn4 C24 97.56(12) . . . yes
C18 Mn4 C19 37.71(15) . . . yes
C18 Mn4 C20 63.68(17) . . . yes
C18 Mn4 C23 132.81(12) . . . yes
C18 Mn4 C24 132.51(14) . . . yes
C19 Mn4 C20 38.55(17) . . . yes
C19 Mn4 C23 97.83(13) . . . yes
C19 Mn4 C24 155.04(13) . . . yes
C20 Mn4 C23 91.16(15) . . . yes
C20 Mn4 C24 119.86(16) . . . yes
C23 Mn4 C24 94.39(15) . . . yes
Mn1 P1 Mn1 76.17(3) . . 2_756 yes
Mn1 P1 Mn2 76.56(3) 2_756 . . yes
Mn1 P1 Mn2 72.88(3) . . . yes
Mn1 P1 Mn3 136.70(5) . . . yes
Mn1 P1 Mn3 132.93(5) 2_756 . . yes
Mn2 P1 Mn3 136.04(3) . . . yes
Mn1 P2 Mn2 75.93(3) . . 2_756 yes
Mn1 P2 Mn2 72.66(3) . . . yes
Mn1 P2 Mn4 137.86(5) . . . yes
Mn2 P2 Mn2 77.30(4) . . 2_756 yes
Mn2 P2 Mn4 131.80(3) 2_756 . . yes
Mn2 P2 Mn4 135.85(3) . . . yes
Mn1 C1 C2 70.6(2) . . . yes
Mn1 C1 C5 70.4(2) . . . yes
Mn1 C1 H1 125.00 . . . no
C2 C1 C5 108.4(3) . . . no
C2 C1 H1 126.00 . . . no
C5 C1 H1 126.00 . . . no
Mn1 C2 C1 71.7(2) . . . yes
Mn1 C2 C3 71.5(2) . . . yes
Mn1 C2 H2 122.00 . . . no
C1 C2 C3 107.5(3) . . . no
C1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
Mn1 C3 C2 70.69(18) . . . yes
Mn1 C3 C4 70.65(17) . . . yes
Mn1 C3 H3 124.00 . . . no
C2 C3 C4 108.4(3) . . . no
C2 C3 H3 126.00 . . . no
C4 C3 H3 126.00 . . . no
Mn1 C4 C3 71.86(16) . . . yes
Mn1 C4 C5 70.77(16) . . . yes
Mn1 C4 H4 123.00 . . . no
C3 C4 C5 107.7(3) . . . no
C3 C4 H4 126.00 . . . no
C5 C4 H4 126.00 . . . no
Mn1 C5 C1 72.2(2) . . . yes
Mn1 C5 C4 71.0(2) . . . yes
Mn1 C5 H5 123.00 . . . no
C1 C5 C4 108.0(3) . . . no
C1 C5 H5 126.00 . . . no
C4 C5 H5 126.00 . . . no
Mn2 C6 C7 70.5(2) . . . yes
Mn2 C6 C10 71.3(2) . . . yes
Mn2 C6 H6 124.00 . . . no
C7 C6 C10 108.5(4) . . . no
C7 C6 H6 126.00 . . . no
C10 C6 H6 126.00 . . . no
Mn2 C7 C6 71.56(17) . . . yes
Mn2 C7 C8 71.38(15) . . . yes
Mn2 C7 H7 123.00 . . . no
C6 C7 C8 107.7(3) . . . no
C6 C7 H7 126.00 . . . no
C8 C7 H7 126.00 . . . no
Mn2 C8 C7 70.54(17) . . . yes
Mn2 C8 C9 71.09(17) . . . yes
Mn2 C8 H8 124.00 . . . no
C7 C8 C9 107.8(4) . . . no
C7 C8 H8 126.00 . . . no
C9 C8 H8 126.00 . . . no
Mn2 C9 C8 71.51(16) . . . yes
Mn2 C9 C10 71.29(17) . . . yes
Mn2 C9 H9 123.00 . . . no
C8 C9 C10 108.7(3) . . . no
C8 C9 H9 126.00 . . . no
C10 C9 H9 126.00 . . . no
Mn2 C10 C6 71.28(19) . . . yes
Mn2 C10 C9 70.58(19) . . . yes
Mn2 C10 H10 124.00 . . . no
C6 C10 C9 107.4(3) . . . no
C6 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
Mn3 C11 C12 71.0(2) . . . yes
Mn3 C11 C15 70.2(2) . . . yes
Mn3 C11 H11 125.00 . . . no
C12 C11 C15 108.3(3) . . . no
C12 C11 H11 126.00 . . . no
C15 C11 H11 126.00 . . . no
Mn3 C12 C11 71.03(18) . . . yes
Mn3 C12 C13 69.87(18) . . . yes
Mn3 C12 H12 124.00 . . . no
C11 C12 C13 107.5(3) . . . no
C11 C12 H12 126.00 . . . no
C13 C12 H12 126.00 . . . no
Mn3 C13 C12 71.90(17) . . . yes
Mn3 C13 C14 70.82(18) . . . yes
Mn3 C13 H13 123.00 . . . no
C12 C13 C14 108.6(4) . . . no
C12 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
Mn3 C14 C13 70.7(2) . . . yes
Mn3 C14 C15 71.2(2) . . . yes
Mn3 C14 H14 124.00 . . . no
C13 C14 C15 107.9(3) . . . no
C13 C14 H14 126.00 . . . no
C15 C14 H14 126.00 . . . no
Mn3 C15 C11 71.4(2) . . . yes
Mn3 C15 C14 70.5(3) . . . yes
Mn3 C15 H15 124.00 . . . no
C11 C15 C14 107.8(3) . . . no
C11 C15 H15 126.00 . . . no
C14 C15 H15 126.00 . . . no
Mn4 C16 C17 71.78(19) . . . yes
Mn4 C16 C20 71.07(19) . . . yes
Mn4 C16 H16 123.00 . . . no
C17 C16 C20 108.0(4) . . . no
C17 C16 H16 126.00 . . . no
C20 C16 H16 126.00 . . . no
Mn4 C17 C16 69.69(17) . . . yes
Mn4 C17 C18 71.23(16) . . . yes
Mn4 C17 H17 124.00 . . . no
C16 C17 C18 107.5(3) . . . no
C16 C17 H17 126.00 . . . no
C18 C17 H17 126.00 . . . no
Mn4 C18 C17 71.02(19) . . . yes
Mn4 C18 C19 71.00(19) . . . yes
Mn4 C18 H18 124.00 . . . no
C17 C18 C19 108.9(4) . . . no
C17 C18 H18 125.00 . . . no
C19 C18 H18 126.00 . . . no
Mn4 C19 C18 71.29(16) . . . yes
Mn4 C19 C20 69.84(18) . . . yes
Mn4 C19 H19 124.00 . . . no
C18 C19 C20 107.4(3) . . . no
C18 C19 H19 126.00 . . . no
C20 C19 H19 126.00 . . . no
Mn4 C20 C16 70.8(2) . . . yes
Mn4 C20 C19 71.6(2) . . . yes
Mn4 C20 H20 123.00 . . . no
C16 C20 C19 108.2(4) . . . no
C16 C20 H20 126.00 . . . no
C19 C20 H20 126.00 . . . no
Mn3 C21 O3 177.5(2) . . . yes
Mn3 C22 O1 176.6(3) . . . yes
Mn4 C23 O4 177.9(3) . . . yes
Mn4 C24 O2 177.5(2) . . . yes
Cl1 C25 Cl2 113.1(3) . . . yes
Cl1 C25 H25A 109.00 . . . no
Cl1 C25 H25B 109.00 . . . no
Cl2 C25 H25A 109.00 . . . no
Cl2 C25 H25B 109.00 . . . no
H25A C25 H25B 108.00 . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 O1 0.9300 2.4300 3.268(3) 150.00 1_545 yes
C17 H17 O2 0.9300 2.5400 3.224(4) 130.00 3_757 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 C1 C2 C3 -63.0(3) . . . . no
Mn1 C1 C5 C4 62.4(3) . . . . no
Mn1 C2 C3 C4 -60.9(3) . . . . no
Mn1 C3 C4 C5 -62.1(3) . . . . no
Mn1 C4 C5 C1 -63.1(3) . . . . no
Mn2 C6 C7 C8 -62.63(19) . . . . no
Mn2 C6 C10 C9 61.7(2) . . . . no
Mn2 C7 C8 C9 -61.70(19) . . . . no
Mn2 C8 C9 C10 -61.97(19) . . . . no
Mn2 C9 C10 C6 -62.2(2) . . . . no
Mn3 C11 C12 C13 60.7(3) . . . . no
Mn3 C11 C15 C14 -61.4(3) . . . . no
Mn3 C12 C13 C14 61.7(3) . . . . no
Mn3 C13 C14 C15 61.9(3) . . . . no
Mn3 C14 C15 C11 62.1(3) . . . . no
Mn4 C16 C17 C18 -61.54(16) . . . . no
Mn4 C16 C20 C19 62.2(2) . . . . no
Mn4 C17 C18 C19 -61.20(17) . . . . no
Mn4 C18 C19 C20 -60.84(19) . . . . no
Mn4 C19 C20 C16 -61.7(2) . . . . no
P1 Mn1 P1 Mn1 -17.04(2) 2_756 2_756 . . no
P1 Mn1 P1 Mn1 17.35(2) 2_756 . . 2_756 no
P1 Mn1 P1 Mn2 -92.39(3) 2_756 2_756 . . no
P1 Mn1 P1 Mn2 97.28(3) 2_756 . . . no
P1 Mn1 P1 Mn3 125.57(5) 2_756 2_756 . . no
P1 Mn1 P1 Mn3 -122.25(6) 2_756 . . . no
P1 Mn1 P2 Mn2 88.53(4) . . . 2_756 no
P1 Mn1 P2 Mn2 7.69(4) . . . . no
P1 Mn1 P2 Mn2 -16.69(4) 2_756 . . 2_756 no
P1 Mn1 P2 Mn2 -97.53(4) 2_756 . . . no
P1 Mn1 P2 Mn4 121.66(5) 2_756 . . . no
P1 Mn1 P2 Mn4 -133.12(5) . . . . no
P1 Mn1 C1 C2 150.13(12) 2_756 . . . no
P1 Mn1 C1 C2 -6.49(17) . . . . no
P1 Mn1 C1 C5 31.43(16) 2_756 . . . no
P1 Mn1 C1 C5 -125.19(14) . . . . no
P1 Mn1 C2 C1 175.36(12) . . . . no
P1 Mn1 C2 C1 -57.4(2) 2_756 . . . no
P1 Mn1 C2 C3 59.0(3) 2_756 . . . no
P1 Mn1 C2 C3 -68.27(17) . . . . no
P1 Mn1 C3 C2 111.75(17) . . . . no
P1 Mn1 C3 C2 -149.39(15) 2_756 . . . no
P1 Mn1 C3 C4 -30.8(3) 2_756 . . . no
P1 Mn1 C3 C4 -129.7(2) . . . . no
P1 Mn1 C4 C3 154.0(2) 2_756 . . . no
P1 Mn1 C4 C3 52.8(2) . . . . no
P1 Mn1 C4 C5 -89.0(2) 2_756 . . . no
P1 Mn1 C4 C5 169.80(18) . . . . no
P1 Mn1 C5 C1 -153.41(14) 2_756 . . . no
P1 Mn1 C5 C1 100.23(18) . . . . no
P1 Mn1 C5 C4 -16.8(3) . . . . no
P1 Mn1 C5 C4 89.6(2) 2_756 . . . no
P1 Mn2 P2 Mn1 -7.83(4) . . . . no
P1 Mn2 P2 Mn1 16.60(3) 2_756 2_756 . . no
P1 Mn2 P2 Mn2 -86.84(4) . . . 2_756 no
P1 Mn2 P2 Mn2 91.62(3) 2_756 2_756 . . no
P1 Mn2 P2 Mn4 134.68(6) . . . . no
P1 Mn2 P2 Mn4 -126.66(5) 2_756 2_756 . . no
P1 Mn2 C6 C7 144.04(16) . . . . no
P1 Mn2 C6 C10 25.7(3) . . . . no
P1 Mn2 C7 C6 -64.4(3) . . . . no
P1 Mn2 C7 C8 52.4(3) . . . . no
P1 Mn2 C8 C7 -150.21(18) . . . . no
P1 Mn2 C8 C9 -32.6(3) . . . . no
P1 Mn2 C9 C8 150.8(2) . . . . no
P1 Mn2 C9 C10 -91.19(12) . . . . no
P1 Mn2 C10 C6 -157.9(2) . . . . no
P1 Mn2 C10 C9 85.10(12) . . . . no
P1 Mn3 C11 C12 123.57(16) . . . . no
P1 Mn3 C11 C15 -117.98(17) . . . . no
P1 Mn3 C12 C11 -67.31(18) . . . . no
P1 Mn3 C12 C13 175.0(2) . . . . no
P1 Mn3 C13 C12 -10.5(5) . . . . no
P1 Mn3 C13 C14 -128.4(3) . . . . no
P1 Mn3 C14 C13 136.3(2) . . . . no
P1 Mn3 C14 C15 18.8(3) . . . . no
P1 Mn3 C15 C11 72.42(18) . . . . no
P1 Mn3 C15 C14 -170.15(15) . . . . no
P2 Mn1 P1 Mn1 91.88(3) 2_756 2_756 . . no
P2 Mn1 P1 Mn1 -87.64(4) . . . 2_756 no
P2 Mn1 P1 Mn2 16.53(4) 2_756 2_756 . . no
P2 Mn1 P1 Mn2 -7.70(4) . . . . no
P2 Mn1 P1 Mn3 -125.51(5) 2_756 2_756 . . no
P2 Mn1 P1 Mn3 132.77(5) . . . . no
P2 Mn1 C1 C2 -111.57(13) . . . . no
P2 Mn1 C1 C5 129.73(15) . . . . no
P2 Mn1 C2 C1 68.23(13) . . . . no
P2 Mn1 C2 C3 -175.41(16) . . . . no
P2 Mn1 C3 C2 6.4(2) . . . . no
P2 Mn1 C3 C4 125.0(2) . . . . no
P2 Mn1 C4 C3 -100.0(2) . . . . no
P2 Mn1 C4 C5 17.0(3) . . . . no
P2 Mn1 C5 C1 -52.62(16) . . . . no
P2 Mn1 C5 C4 -169.60(19) . . . . no
P2 Mn2 P1 Mn1 7.84(4) . . . . no
P2 Mn2 P1 Mn1 87.26(4) . . . 2_756 no
P2 Mn2 P1 Mn1 -96.33(4) 2_756 . . . no
P2 Mn2 P1 Mn1 -16.91(4) 2_756 . . 2_756 no
P2 Mn2 P1 Mn3 -133.19(7) . . . . no
P2 Mn2 P1 Mn3 122.64(7) 2_756 . . . no
P2 Mn2 P2 Mn1 97.85(3) 2_756 . . . no
P2 Mn2 P2 Mn1 -93.69(3) 2_756 2_756 . . no
P2 Mn2 P2 Mn2 -18.67(2) 2_756 2_756 . . no
P2 Mn2 P2 Mn2 18.84(2) 2_756 . . 2_756 no
P2 Mn2 P2 Mn4 -119.64(6) 2_756 . . . no
P2 Mn2 P2 Mn4 123.05(5) 2_756 2_756 . . no
P2 Mn2 C6 C7 -14.3(2) 2_756 . . . no
P2 Mn2 C6 C7 -110.19(17) . . . . no
P2 Mn2 C6 C10 131.5(2) . . . . no
P2 Mn2 C6 C10 -132.64(19) 2_756 . . . no
P2 Mn2 C7 C6 169.95(17) 2_756 . . . no
P2 Mn2 C7 C6 69.25(17) . . . . no
P2 Mn2 C7 C8 -173.97(19) . . . . no
P2 Mn2 C7 C8 -73.3(2) 2_756 . . . no
P2 Mn2 C8 C7 108.4(2) 2_756 . . . no
P2 Mn2 C8 C7 8.3(3) . . . . no
P2 Mn2 C8 C9 -134.0(2) 2_756 . . . no
P2 Mn2 C8 C9 125.9(2) . . . . no
P2 Mn2 C9 C8 -98.2(3) . . . . no
P2 Mn2 C9 C8 50.7(2) 2_756 . . . no
P2 Mn2 C9 C10 168.70(11) 2_756 . . . no
P2 Mn2 C9 C10 19.81(19) . . . . no
P2 Mn2 C10 C6 96.4(3) 2_756 . . . no
P2 Mn2 C10 C6 -50.9(2) . . . . no
P2 Mn2 C10 C9 -167.92(11) . . . . no
P2 Mn2 C10 C9 -20.6(2) 2_756 . . . no
P2 Mn4 C16 C17 -12.1(3) . . . . no
P2 Mn4 C16 C20 -129.2(3) . . . . no
P2 Mn4 C17 C16 173.39(15) . . . . no
P2 Mn4 C17 C18 -68.9(2) . . . . no
P2 Mn4 C18 C17 119.1(2) . . . . no
P2 Mn4 C18 C19 -122.2(2) . . . . no
P2 Mn4 C19 C18 66.1(2) . . . . no
P2 Mn4 C19 C20 -176.51(18) . . . . no
P2 Mn4 C20 C16 124.4(3) . . . . no
P2 Mn4 C20 C19 6.7(4) . . . . no
C1 Mn1 P1 Mn1 177.04(9) . . . 2_756 no
C1 Mn1 P1 Mn1 179.62(7) 2_756 2_756 . . no
C1 Mn1 P1 Mn2 104.27(7) 2_756 2_756 . . no
C1 Mn1 P1 Mn2 -103.02(9) . . . . no
C1 Mn1 P1 Mn3 37.45(11) . . . . no
C1 Mn1 P1 Mn3 -37.76(9) 2_756 2_756 . . no
C1 Mn1 P2 Mn2 142.29(8) . . . . no
C1 Mn1 P2 Mn2 -136.87(8) . . . 2_756 no
C1 Mn1 P2 Mn4 1.48(9) . . . . no
C1 Mn1 C2 C3 116.4(2) . . . . no
C1 Mn1 C3 C2 -38.09(18) . . . . no
C1 Mn1 C3 C4 80.5(2) . . . . no
C1 Mn1 C4 C3 -79.5(2) . . . . no
C1 Mn1 C4 C5 37.4(2) . . . . no
C1 Mn1 C5 C4 -117.0(3) . . . . no
C1 C2 C3 Mn1 63.1(3) . . . . no
C1 C2 C3 C4 2.2(4) . . . . no
C2 Mn1 P1 Mn1 -143.44(16) 2_756 2_756 . . no
C2 Mn1 P1 Mn1 173.04(6) . . . 2_756 no
C2 Mn1 P1 Mn2 141.21(16) 2_756 2_756 . . no
C2 Mn1 P1 Mn2 -107.02(7) . . . . no
C2 Mn1 P1 Mn3 -0.83(18) 2_756 2_756 . . no
C2 Mn1 P1 Mn3 33.45(8) . . . . no
C2 Mn1 P2 Mn2 -171.85(9) . . . 2_756 no
C2 Mn1 P2 Mn2 107.31(9) . . . . no
C2 Mn1 P2 Mn4 -33.50(10) . . . . no
C2 Mn1 C1 C5 -118.7(2) . . . . no
C2 Mn1 C3 C4 118.6(3) . . . . no
C2 Mn1 C4 C3 -37.1(2) . . . . no
C2 Mn1 C4 C5 79.9(2) . . . . no
C2 Mn1 C5 C1 36.93(15) . . . . no
C2 Mn1 C5 C4 -80.1(2) . . . . no
C2 C1 C5 Mn1 -60.7(3) . . . . no
C2 C1 C5 C4 1.7(4) . . . . no
C2 C3 C4 Mn1 60.9(3) . . . . no
C2 C3 C4 C5 -1.2(4) . . . . no
C3 Mn1 P1 Mn1 138.00(9) . . . 2_756 no
C3 Mn1 P1 Mn1 -105.45(12) 2_756 2_756 . . no
C3 Mn1 P1 Mn2 -142.06(9) . . . . no
C3 Mn1 P1 Mn2 179.20(12) 2_756 2_756 . . no
C3 Mn1 P1 Mn3 37.17(13) 2_756 2_756 . . no
C3 Mn1 P1 Mn3 -1.59(10) . . . . no
C3 Mn1 P2 Mn2 103.37(13) . . . . no
C3 Mn1 P2 Mn2 -175.79(12) . . . 2_756 no
C3 Mn1 P2 Mn4 -37.44(14) . . . . no
C3 Mn1 C1 C2 38.18(14) . . . . no
C3 Mn1 C1 C5 -80.53(16) . . . . no
C3 Mn1 C2 C1 -116.4(2) . . . . no
C3 Mn1 C4 C5 117.0(3) . . . . no
C3 Mn1 C5 C1 79.50(18) . . . . no
C3 Mn1 C5 C4 -37.5(2) . . . . no
C3 C4 C5 Mn1 62.8(3) . . . . no
C3 C4 C5 C1 -0.3(4) . . . . no
C4 Mn1 P1 Mn1 -123.63(9) 2_756 2_756 . . no
C4 Mn1 P1 Mn1 108.73(11) . . . 2_756 no
C4 Mn1 P1 Mn2 -171.33(11) . . . . no
C4 Mn1 P1 Mn2 161.02(9) 2_756 2_756 . . no
C4 Mn1 P1 Mn3 -30.86(13) . . . . no
C4 Mn1 P1 Mn3 18.98(10) 2_756 2_756 . . no
C4 Mn1 P2 Mn2 -118.55(16) . . . 2_756 no
C4 Mn1 P2 Mn2 160.61(15) . . . . no
C4 Mn1 P2 Mn4 19.80(17) . . . . no
C4 Mn1 C1 C2 80.50(15) . . . . no
C4 Mn1 C1 C5 -38.20(15) . . . . no
C4 Mn1 C2 C1 -79.63(16) . . . . no
C4 Mn1 C2 C3 36.73(18) . . . . no
C4 Mn1 C3 C2 -118.6(3) . . . . no
C4 Mn1 C5 C1 117.0(3) . . . . no
C5 Mn1 P1 Mn1 119.46(17) . . . 2_756 no
C5 Mn1 P1 Mn1 -161.87(7) 2_756 2_756 . . no
C5 Mn1 P1 Mn2 122.78(7) 2_756 2_756 . . no
C5 Mn1 P1 Mn2 -160.61(17) . . . . no
C5 Mn1 P1 Mn3 -20.14(19) . . . . no
C5 Mn1 P1 Mn3 -19.26(8) 2_756 2_756 . . no
C5 Mn1 P2 Mn2 171.47(10) . . . . no
C5 Mn1 P2 Mn2 -107.70(10) . . . 2_756 no
C5 Mn1 P2 Mn4 30.66(11) . . . . no
C5 Mn1 C1 C2 118.7(2) . . . . no
C5 Mn1 C2 C1 -36.66(14) . . . . no
C5 Mn1 C2 C3 79.70(18) . . . . no
C5 Mn1 C3 C2 -80.4(2) . . . . no
C5 Mn1 C3 C4 38.2(2) . . . . no
C5 Mn1 C4 C3 -117.0(3) . . . . no
C5 C1 C2 Mn1 60.5(3) . . . . no
C5 C1 C2 C3 -2.4(4) . . . . no
C6 Mn2 P1 Mn1 98.96(12) . . . . no
C6 Mn2 P1 Mn1 178.38(12) . . . 2_756 no
C6 Mn2 P1 Mn3 -42.08(15) . . . . no
C6 Mn2 P2 Mn1 177.55(14) 2_756 2_756 . . no
C6 Mn2 P2 Mn1 -127.00(10) . . . . no
C6 Mn2 P2 Mn2 153.99(10) . . . 2_756 no
C6 Mn2 P2 Mn2 -107.43(14) 2_756 2_756 . . no
C6 Mn2 P2 Mn4 34.29(15) 2_756 2_756 . . no
C6 Mn2 P2 Mn4 15.51(11) . . . . no
C6 Mn2 C7 C8 116.8(3) . . . . no
C6 Mn2 C8 C7 -37.9(2) . . . . no
C6 Mn2 C8 C9 79.6(3) . . . . no
C6 Mn2 C9 C8 -80.6(2) . . . . no
C6 Mn2 C9 C10 37.41(16) . . . . no
C6 Mn2 C10 C9 -117.0(3) . . . . no
C6 C7 C8 Mn2 62.8(2) . . . . no
C6 C7 C8 C9 1.0(3) . . . . no
C7 Mn2 P1 Mn1 138.8(2) . . . . no
C7 Mn2 P1 Mn1 -141.8(2) . . . 2_756 no
C7 Mn2 P1 Mn3 -2.2(3) . . . . no
C7 Mn2 P2 Mn1 -162.50(11) . . . . no
C7 Mn2 P2 Mn1 168.72(9) 2_756 2_756 . . no
C7 Mn2 P2 Mn2 118.50(10) . . . 2_756 no
C7 Mn2 P2 Mn2 -116.27(9) 2_756 2_756 . . no
C7 Mn2 P2 Mn4 25.46(11) 2_756 2_756 . . no
C7 Mn2 P2 Mn4 -19.99(12) . . . . no
C7 Mn2 C6 C10 -118.4(3) . . . . no
C7 Mn2 C8 C9 117.6(3) . . . . no
C7 Mn2 C9 C8 -37.8(2) . . . . no
C7 Mn2 C9 C10 80.22(19) . . . . no
C7 Mn2 C10 C6 37.3(2) . . . . no
C7 Mn2 C10 C9 -79.70(18) . . . . no
C7 C6 C10 Mn2 -61.0(2) . . . . no
C7 C6 C10 C9 0.7(3) . . . . no
C7 C8 C9 Mn2 61.4(2) . . . . no
C7 C8 C9 C10 -0.6(3) . . . . no
C8 Mn2 P1 Mn1 171.76(13) . . . . no
C8 Mn2 P1 Mn1 -108.82(13) . . . 2_756 no
C8 Mn2 P1 Mn3 30.73(15) . . . . no
C8 Mn2 P2 Mn1 -167.65(15) . . . . no
C8 Mn2 P2 Mn1 132.44(8) 2_756 2_756 . . no
C8 Mn2 P2 Mn2 -152.54(8) 2_756 2_756 . . no
C8 Mn2 P2 Mn2 113.35(15) . . . 2_756 no
C8 Mn2 P2 Mn4 -25.14(16) . . . . no
C8 Mn2 P2 Mn4 -10.82(9) 2_756 2_756 . . no
C8 Mn2 C6 C7 38.05(17) . . . . no
C8 Mn2 C6 C10 -80.3(2) . . . . no
C8 Mn2 C7 C6 -116.8(3) . . . . no
C8 Mn2 C9 C10 118.0(3) . . . . no
C8 Mn2 C10 C6 80.1(2) . . . . no
C8 Mn2 C10 C9 -36.88(14) . . . . no
C8 C9 C10 Mn2 62.10(19) . . . . no
C8 C9 C10 C6 -0.1(3) . . . . no
C9 Mn2 P1 Mn1 -128.07(12) . . . 2_756 no
C9 Mn2 P1 Mn1 152.51(12) . . . . no
C9 Mn2 P1 Mn3 11.48(14) . . . . no
C9 Mn2 P2 Mn1 -111.24(12) . . . . no
C9 Mn2 P2 Mn1 104.35(7) 2_756 2_756 . . no
C9 Mn2 P2 Mn2 169.75(12) . . . 2_756 no
C9 Mn2 P2 Mn2 179.37(7) 2_756 2_756 . . no
C9 Mn2 P2 Mn4 31.27(14) . . . . no
C9 Mn2 P2 Mn4 -38.91(9) 2_756 2_756 . . no
C9 Mn2 C6 C7 80.2(2) . . . . no
C9 Mn2 C6 C10 -38.2(2) . . . . no
C9 Mn2 C7 C6 -79.7(2) . . . . no
C9 Mn2 C7 C8 37.1(2) . . . . no
C9 Mn2 C8 C7 -117.6(3) . . . . no
C9 Mn2 C10 C6 117.0(3) . . . . no
C10 Mn2 P1 Mn1 -166.32(11) . . . 2_756 no
C10 Mn2 P1 Mn1 114.26(11) . . . . no
C10 Mn2 P1 Mn3 -26.77(13) . . . . no
C10 Mn2 P2 Mn1 -98.60(7) . . . . no
C10 Mn2 P2 Mn1 117.88(14) 2_756 2_756 . . no
C10 Mn2 P2 Mn2 -167.11(13) 2_756 2_756 . . no
C10 Mn2 P2 Mn2 -177.61(7) . . . 2_756 no
C10 Mn2 P2 Mn4 43.91(9) . . . . no
C10 Mn2 P2 Mn4 -25.38(15) 2_756 2_756 . . no
C10 Mn2 C6 C7 118.4(3) . . . . no
C10 Mn2 C7 C6 -36.73(19) . . . . no
C10 Mn2 C7 C8 80.1(2) . . . . no
C10 Mn2 C8 C7 -80.0(2) . . . . no
C10 Mn2 C8 C9 37.6(2) . . . . no
C10 Mn2 C9 C8 -118.0(3) . . . . no
C10 C6 C7 Mn2 61.5(2) . . . . no
C10 C6 C7 C8 -1.1(3) . . . . no
C11 Mn3 P1 Mn1 60.86(10) . . . 2_756 no
C11 Mn3 P1 Mn1 -178.42(10) . . . . no
C11 Mn3 P1 Mn2 -59.61(12) . . . . no
C11 Mn3 C12 C13 -117.7(3) . . . . no
C11 Mn3 C13 C12 37.4(2) . . . . no
C11 Mn3 C13 C14 -80.5(3) . . . . no
C11 Mn3 C14 C13 79.8(2) . . . . no
C11 Mn3 C14 C15 -37.77(17) . . . . no
C11 Mn3 C15 C14 117.4(3) . . . . no
C11 C12 C13 Mn3 -61.4(2) . . . . no
C11 C12 C13 C14 0.3(4) . . . . no
C12 Mn3 P1 Mn1 -143.42(14) . . . . no
C12 Mn3 P1 Mn1 95.86(14) . . . 2_756 no
C12 Mn3 P1 Mn2 -24.61(16) . . . . no
C12 Mn3 C11 C15 118.5(2) . . . . no
C12 Mn3 C13 C14 -117.9(4) . . . . no
C12 Mn3 C14 C13 37.4(2) . . . . no
C12 Mn3 C14 C15 -80.2(2) . . . . no
C12 Mn3 C15 C11 -36.97(18) . . . . no
C12 Mn3 C15 C14 80.5(2) . . . . no
C12 C11 C15 Mn3 61.1(3) . . . . no
C12 C11 C15 C14 -0.4(4) . . . . no
C12 C13 C14 Mn3 -62.4(3) . . . . no
C12 C13 C14 C15 -0.5(4) . . . . no
C13 Mn3 P1 Mn1 -136.2(3) . . . . no
C13 Mn3 P1 Mn1 103.1(3) . . . 2_756 no
C13 Mn3 P1 Mn2 -17.4(3) . . . . no
C13 Mn3 C11 C12 -37.66(19) . . . . no
C13 Mn3 C11 C15 80.8(2) . . . . no
C13 Mn3 C12 C11 117.7(3) . . . . no
C13 Mn3 C14 C15 -117.6(3) . . . . no
C13 Mn3 C15 C11 -79.7(2) . . . . no
C13 Mn3 C15 C14 37.79(18) . . . . no
C13 C14 C15 Mn3 -61.5(3) . . . . no
C13 C14 C15 C11 0.5(4) . . . . no
C14 Mn3 P1 Mn1 132.34(19) . . . . no
C14 Mn3 P1 Mn1 11.6(2) . . . 2_756 no
C14 Mn3 P1 Mn2 -108.9(2) . . . . no
C14 Mn3 C11 C12 -80.7(2) . . . . no
C14 Mn3 C11 C15 37.75(19) . . . . no
C14 Mn3 C12 C11 80.1(2) . . . . no
C14 Mn3 C12 C13 -37.6(3) . . . . no
C14 Mn3 C13 C12 117.9(4) . . . . no
C14 Mn3 C15 C11 -117.4(3) . . . . no
C15 Mn3 P1 Mn1 144.90(9) . . . . no
C15 Mn3 P1 Mn1 24.17(9) . . . 2_756 no
C15 Mn3 P1 Mn2 -96.30(10) . . . . no
C15 Mn3 C11 C12 -118.5(2) . . . . no
C15 Mn3 C12 C11 37.32(16) . . . . no
C15 Mn3 C12 C13 -80.4(3) . . . . no
C15 Mn3 C13 C12 80.3(3) . . . . no
C15 Mn3 C13 C14 -37.7(2) . . . . no
C15 Mn3 C14 C13 117.6(3) . . . . no
C15 C11 C12 Mn3 -60.6(3) . . . . no
C15 C11 C12 C13 0.1(4) . . . . no
C16 Mn4 P2 Mn1 -141.28(17) . . . . no
C16 Mn4 P2 Mn2 -21.14(19) . . . 2_756 no
C16 Mn4 P2 Mn2 98.70(18) . . . . no
C16 Mn4 C17 C18 117.7(3) . . . . no
C16 Mn4 C18 C17 -37.9(2) . . . . no
C16 Mn4 C18 C19 80.8(2) . . . . no
C16 Mn4 C19 C18 -80.0(2) . . . . no
C16 Mn4 C19 C20 37.4(2) . . . . no
C16 Mn4 C20 C19 -117.7(4) . . . . no
C16 C17 C18 Mn4 60.55(17) . . . . no
C16 C17 C18 C19 -0.7(3) . . . . no
C17 Mn4 P2 Mn1 -149.29(9) . . . . no
C17 Mn4 P2 Mn2 90.69(10) . . . . no
C17 Mn4 P2 Mn2 -29.15(10) . . . 2_756 no
C17 Mn4 C16 C20 -117.2(3) . . . . no
C17 Mn4 C18 C19 118.7(3) . . . . no
C17 Mn4 C19 C18 -36.8(2) . . . . no
C17 Mn4 C19 C20 80.5(2) . . . . no
C17 Mn4 C20 C16 38.1(3) . . . . no
C17 Mn4 C20 C19 -79.6(2) . . . . no
C17 C16 C20 Mn4 -62.68(18) . . . . no
C17 C16 C20 C19 -0.5(3) . . . . no
C17 C18 C19 Mn4 61.21(17) . . . . no
C17 C18 C19 C20 0.4(3) . . . . no
C18 Mn4 P2 Mn1 175.75(9) . . . . no
C18 Mn4 P2 Mn2 -64.11(10) . . . 2_756 no
C18 Mn4 P2 Mn2 55.73(10) . . . . no
C18 Mn4 C16 C17 37.17(18) . . . . no
C18 Mn4 C16 C20 -80.0(3) . . . . no
C18 Mn4 C17 C16 -117.7(3) . . . . no
C18 Mn4 C19 C20 117.4(3) . . . . no
C18 Mn4 C20 C16 80.4(3) . . . . no
C18 Mn4 C20 C19 -37.3(2) . . . . no
C18 C19 C20 Mn4 61.78(17) . . . . no
C18 C19 C20 C16 0.1(3) . . . . no
C19 Mn4 P2 Mn1 141.64(11) . . . . no
C19 Mn4 P2 Mn2 -98.22(11) . . . 2_756 no
C19 Mn4 P2 Mn2 21.61(13) . . . . no
C19 Mn4 C16 C17 79.3(2) . . . . no
C19 Mn4 C16 C20 -37.8(3) . . . . no
C19 Mn4 C17 C16 -80.9(2) . . . . no
C19 Mn4 C17 C18 36.8(2) . . . . no
C19 Mn4 C18 C17 -118.7(3) . . . . no
C19 Mn4 C20 C16 117.7(4) . . . . no
C20 Mn4 P2 Mn1 137.1(2) . . . . no
C20 Mn4 P2 Mn2 -102.7(2) . . . 2_756 no
C20 Mn4 P2 Mn2 17.1(2) . . . . no
C20 Mn4 C16 C17 117.2(3) . . . . no
C20 Mn4 C17 C16 -37.69(19) . . . . no
C20 Mn4 C17 C18 80.0(2) . . . . no
C20 Mn4 C18 C17 -80.6(2) . . . . no
C20 Mn4 C18 C19 38.1(2) . . . . no
C20 Mn4 C19 C18 -117.4(3) . . . . no
C20 C16 C17 Mn4 62.23(19) . . . . no
C20 C16 C17 C18 0.7(3) . . . . no
C21 Mn3 P1 Mn1 -165.38(9) . . . 2_756 no
C21 Mn3 P1 Mn1 -44.65(10) . . . . no
C21 Mn3 P1 Mn2 74.15(11) . . . . no
C21 Mn3 C11 C12 24.8(2) . . . . no
C21 Mn3 C11 C15 143.26(19) . . . . no
C21 Mn3 C12 C11 -161.99(17) . . . . no
C21 Mn3 C12 C13 80.3(3) . . . . no
C21 Mn3 C13 C12 -102.2(3) . . . . no
C21 Mn3 C13 C14 139.9(2) . . . . no
C21 Mn3 C14 C13 -47.1(3) . . . . no
C21 Mn3 C14 C15 -164.65(16) . . . . no
C21 Mn3 C15 C11 -85.3(3) . . . . no
C21 Mn3 C15 C14 32.1(3) . . . . no
C22 Mn3 P1 Mn1 50.55(16) . . . . no
C22 Mn3 P1 Mn1 -70.18(16) . . . 2_756 no
C22 Mn3 P1 Mn2 169.35(17) . . . . no
C22 Mn3 C11 C12 -142.0(2) . . . . no
C22 Mn3 C11 C15 -23.6(2) . . . . no
C22 Mn3 C12 C11 81.8(4) . . . . no
C22 Mn3 C12 C13 -35.9(5) . . . . no
C22 Mn3 C13 C12 162.0(3) . . . . no
C22 Mn3 C13 C14 44.0(3) . . . . no
C22 Mn3 C14 C13 -141.8(3) . . . . no
C22 Mn3 C14 C15 100.6(2) . . . . no
C22 Mn3 C15 C11 162.34(19) . . . . no
C22 Mn3 C15 C14 -80.22(19) . . . . no
C23 Mn4 P2 Mn1 42.66(11) . . . . no
C23 Mn4 P2 Mn2 -77.37(11) . . . . no
C23 Mn4 P2 Mn2 162.80(10) . . . 2_756 no
C23 Mn4 C16 C17 163.41(18) . . . . no
C23 Mn4 C16 C20 46.3(3) . . . . no
C23 Mn4 C17 C16 -36.0(4) . . . . no
C23 Mn4 C17 C18 81.7(5) . . . . no
C23 Mn4 C18 C17 -145.3(3) . . . . no
C23 Mn4 C18 C19 -26.6(3) . . . . no
C23 Mn4 C19 C18 160.7(2) . . . . no
C23 Mn4 C19 C20 -82.0(2) . . . . no
C23 Mn4 C20 C16 -141.2(3) . . . . no
C23 Mn4 C20 C19 101.2(2) . . . . no
C24 Mn4 P2 Mn1 -51.71(12) . . . . no
C24 Mn4 P2 Mn2 68.43(12) . . . 2_756 no
C24 Mn4 P2 Mn2 -171.73(12) . . . . no
C24 Mn4 C16 C17 -101.0(2) . . . . no
C24 Mn4 C16 C20 141.8(3) . . . . no
C24 Mn4 C17 C16 81.9(2) . . . . no
C24 Mn4 C17 C18 -160.4(3) . . . . no
C24 Mn4 C18 C17 26.9(3) . . . . no
C24 Mn4 C18 C19 145.6(2) . . . . no
C24 Mn4 C19 C18 -80.7(5) . . . . no
C24 Mn4 C19 C20 36.6(5) . . . . no
C24 Mn4 C20 C16 -45.4(3) . . . . no
C24 Mn4 C20 C19 -163.1(2) . . . . no

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 -6 6 0.0163 -5.9940 -5.9947 6.0028 -0.7001 -0.5902 0.2186
6 6 -6 0.0203 5.9940 5.9947 -6.0028 0.7001 0.5902 -0.2186
14 0 0 0.0205 14.0028 -0.0068 0.0002 0.6622 -0.5669 0.4601
-14 0 0 0.0205 -14.0028 0.0068 -0.0002 -0.6622 0.5669 -0.4601
-13 5 10 0.0183 -12.9982 4.9995 10.0048 -0.1248 0.8181 0.6277
13 -5 -10 0.0233 12.9982 -4.9995 -10.0048 0.1248 -0.8181 -0.6277

_olex2_submission_special_instructions 'No special instructions were received'

