# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 1475432'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            Mn(tpa)(CO)3(PF6)
_chemical_name_systematic        
tris(2-pyridylmethyl)amine-tris(carbonyl)manganese(hexafluorophosphate)
_chemical_formula_moiety         'C21 H18 Mn N4 O3, 0.99(F6 P)'
_chemical_formula_sum            'C21 H18 F5.97 Mn N4 O3 P0.99'
_chemical_formula_weight         573.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9782(7)
_cell_length_b                   13.3015(9)
_cell_length_c                   15.8036(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.432(3)
_cell_angle_gamma                90
_cell_volume                     2269.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.97
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.7141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0507 before and 0.0382 after correction. The Ratio of minimum to maximum transmission is 0.9565. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1159
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37391
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.408
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      100.09
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6405
_reflns_number_total             7822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.0247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 P91A, F91A, F93A, F92A, F94A, F95A, F96A, P91B, F91B, F93B, F92B, F94B, F95B,
 F96B, P91C, F91C, F93C, F92C, F94C, F95C, F96C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Same fragment restrains
{P91A, F91A, F93A, F92A, F94A, F95A, F96A, P91B, F91B, F93B, F92B, F94B, F95B,
F96B} sigma for 1-2: 0.01, 1-3: 0.04
{P91A, F91A, F93A, F92A, F94A, F95A, F96A, P91C, F91C, F93C, F92C, F94C, F95C,
F96C} sigma for 1-2: 0.01, 1-3: 0.04
as
{P91A, F91A, F93A, F92A, F94A, F95A, F96A, P91B, F91B, F93B, F92B, F94B, F95B,
F96B}
4. Others
 1*[Sof(P91B)+Sof(F91B)+Sof(F93B)+Sof(F92B)+Sof(F94B)+Sof(F95B)+Sof(F96B)]+1*
 [Sof(P91A)+Sof(F91A)+Sof(F93A)+Sof(F92A)+Sof(F94A)+Sof(F95A)+Sof(F96A)]+1*
 [Sof(P91C)+Sof(F91C)+Sof(F93C)+Sof(F92C)+Sof(F94C)+Sof(F95C)+Sof(F96C)]=1 with
 esd of 0.01
 Sof(P91B)=Sof(F91B)=Sof(F93B)=Sof(F92B)=Sof(F94B)=Sof(F95B)=Sof(F96B)=FVAR(1)
 Sof(P91A)=Sof(F91A)=Sof(F93A)=Sof(F92A)=Sof(F94A)=Sof(F95A)=Sof(F96A)=FVAR(2)
 Sof(P91C)=Sof(F91C)=Sof(F93C)=Sof(F92C)=Sof(F94C)=Sof(F95C)=Sof(F96C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C10(H10A,H10B), C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.80844(2) 0.66063(2) 0.39200(2) 0.01478(5) Uani 1 1 d . . . . .
N1 N 0.71206(9) 0.63816(8) 0.26549(6) 0.01587(19) Uani 1 1 d . . . . .
O1 O 1.00660(9) 0.50952(8) 0.39458(7) 0.0299(2) Uani 1 1 d . . . . .
C1 C 0.92980(11) 0.56830(10) 0.39115(8) 0.0200(2) Uani 1 1 d . . . . .
N2 N 0.66544(9) 0.75995(8) 0.38689(6) 0.01562(18) Uani 1 1 d . . . . .
O2 O 0.96262(9) 0.82070(8) 0.33540(7) 0.0292(2) Uani 1 1 d . . . . .
C2 C 0.90398(11) 0.75894(10) 0.35783(8) 0.0200(2) Uani 1 1 d . . . . .
N3 N 0.69293(9) 0.54742(8) 0.41649(7) 0.01650(19) Uani 1 1 d . . . . .
O3 O 0.93340(10) 0.70719(9) 0.56892(7) 0.0325(2) Uani 1 1 d . . . . .
C3 C 0.88050(11) 0.68781(10) 0.50154(8) 0.0207(2) Uani 1 1 d . . . . .
C7 C 0.54305(13) 0.38196(11) 0.43179(10) 0.0264(3) Uani 1 1 d . . . . .
H7 H 0.4922 0.3253 0.4370 0.032 Uiso 1 1 calc R . . . .
C6 C 0.53529(12) 0.43114(10) 0.35368(9) 0.0226(2) Uani 1 1 d . . . . .
H6 H 0.4783 0.4091 0.3046 0.027 Uiso 1 1 calc R . . . .
C5 C 0.61196(10) 0.51309(9) 0.34815(8) 0.0172(2) Uani 1 1 d . . . . .
C4 C 0.60382(11) 0.56905(10) 0.26530(8) 0.0190(2) Uani 1 1 d . . . . .
H4A H 0.5264 0.6089 0.2547 0.023 Uiso 1 1 calc R . . . .
H4B H 0.6000 0.5202 0.2176 0.023 Uiso 1 1 calc R . . . .
N4 N 0.69455(10) 0.49557(9) 0.09142(7) 0.0240(2) Uani 1 1 d . . . . .
C8 C 0.62643(13) 0.41685(11) 0.50235(9) 0.0254(3) Uani 1 1 d . . . . .
H8 H 0.6333 0.3846 0.5566 0.030 Uiso 1 1 calc R . . . .
C9 C 0.69912(11) 0.49906(10) 0.49251(8) 0.0209(2) Uani 1 1 d . . . . .
H9 H 0.7559 0.5227 0.5411 0.025 Uiso 1 1 calc R . . . .
C10 C 0.66357(11) 0.73922(10) 0.23574(8) 0.0184(2) Uani 1 1 d . . . . .
H10A H 0.5986 0.7324 0.1837 0.022 Uiso 1 1 calc R . . . .
H10B H 0.7312 0.7812 0.2210 0.022 Uiso 1 1 calc R . . . .
C11 C 0.61059(10) 0.78783(9) 0.30692(8) 0.0171(2) Uani 1 1 d . . . . .
C12 C 0.51413(11) 0.85649(10) 0.29258(9) 0.0209(2) Uani 1 1 d . . . . .
H12 H 0.4766 0.8744 0.2356 0.025 Uiso 1 1 calc R . . . .
C13 C 0.47333(12) 0.89862(10) 0.36264(9) 0.0244(3) Uani 1 1 d . . . . .
H13 H 0.4074 0.9460 0.3545 0.029 Uiso 1 1 calc R . . . .
C14 C 0.53001(12) 0.87068(10) 0.44475(9) 0.0226(2) Uani 1 1 d . . . . .
H14 H 0.5037 0.8988 0.4937 0.027 Uiso 1 1 calc R . . . .
C15 C 0.62556(11) 0.80128(9) 0.45465(8) 0.0181(2) Uani 1 1 d . . . . .
H15 H 0.6642 0.7822 0.5111 0.022 Uiso 1 1 calc R . . . .
C16 C 0.79764(11) 0.59763(11) 0.20914(8) 0.0205(2) Uani 1 1 d . . . . .
H16A H 0.8701 0.6430 0.2144 0.025 Uiso 1 1 calc R . . . .
H16B H 0.8284 0.5313 0.2321 0.025 Uiso 1 1 calc R . . . .
C17 C 0.74467(11) 0.58532(10) 0.11492(8) 0.0204(2) Uani 1 1 d . . . . .
C18 C 0.75449(13) 0.66091(11) 0.05613(9) 0.0269(3) Uani 1 1 d . . . . .
H18 H 0.7891 0.7242 0.0752 0.032 Uiso 1 1 calc R . . . .
C19 C 0.71326(13) 0.64321(13) -0.03098(9) 0.0306(3) Uani 1 1 d . . . . .
H19 H 0.7187 0.6940 -0.0724 0.037 Uiso 1 1 calc R . . . .
C20 C 0.66428(13) 0.55020(12) -0.05587(9) 0.0285(3) Uani 1 1 d . . . . .
H20 H 0.6372 0.5349 -0.1150 0.034 Uiso 1 1 calc R . . . .
C21 C 0.65542(13) 0.47982(12) 0.00675(9) 0.0280(3) Uani 1 1 d . . . . .
H21 H 0.6196 0.4165 -0.0109 0.034 Uiso 1 1 calc R . . . .
P91A P 0.7220(13) 0.8406(10) 0.7295(11) 0.0071(13) Uani 0.160(11) 1 d D U P A 1
F91A F 0.7151(15) 0.7257(10) 0.6846(13) 0.042(3) Uani 0.160(11) 1 d D U P A 1
F93A F 0.6290(14) 0.7976(15) 0.7937(11) 0.056(3) Uani 0.160(11) 1 d D U P A 1
F92A F 0.7032(16) 0.9435(12) 0.7668(8) 0.037(3) Uani 0.160(11) 1 d D U P A 1
F94A F 0.8483(19) 0.8215(15) 0.8101(12) 0.015(2) Uani 0.160(11) 1 d D U P A 1
F95A F 0.8159(14) 0.8400(9) 0.6610(10) 0.021(2) Uani 0.160(11) 1 d D U P A 1
F96A F 0.6128(15) 0.8602(12) 0.6515(10) 0.023(3) Uani 0.160(11) 1 d D U P A 1
P91B P 0.7179(11) 0.8412(12) 0.7242(8) 0.041(4) Uani 0.098(7) 1 d D U P B 2
F91B F 0.697(3) 0.7279(14) 0.7025(14) 0.040(4) Uani 0.098(7) 1 d D U P B 2
F93B F 0.6012(17) 0.8444(19) 0.7680(15) 0.070(5) Uani 0.098(7) 1 d D U P B 2
F92B F 0.754(3) 0.9554(15) 0.754(2) 0.049(5) Uani 0.098(7) 1 d D U P B 2
F94B F 0.795(2) 0.8002(15) 0.8114(9) 0.045(4) Uani 0.098(7) 1 d D U P B 2
F95B F 0.8410(16) 0.8444(16) 0.6877(15) 0.053(5) Uani 0.098(7) 1 d D U P B 2
F96B F 0.647(2) 0.8837(14) 0.6338(8) 0.045(4) Uani 0.098(7) 1 d D U P B 2
P91C P 0.7149(4) 0.8354(3) 0.7345(3) 0.0205(8) Uani 0.737(12) 1 d D U P C 3
F91C F 0.6993(4) 0.7191(2) 0.7248(4) 0.0510(10) Uani 0.737(12) 1 d D U P C 3
F93C F 0.6386(3) 0.8391(4) 0.8092(2) 0.0499(8) Uani 0.737(12) 1 d D U P C 3
F92C F 0.7369(5) 0.9555(2) 0.7450(4) 0.0427(9) Uani 0.737(12) 1 d D U P C 3
F94C F 0.8378(6) 0.8184(5) 0.8016(3) 0.0396(13) Uani 0.737(12) 1 d D U P C 3
F95C F 0.7936(5) 0.8420(4) 0.6613(3) 0.0728(15) Uani 0.737(12) 1 d D U P C 3
F96C F 0.5900(4) 0.8537(4) 0.6664(3) 0.0527(12) Uani 0.737(12) 1 d D U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.1071(10) . ?
Mn1 C1 1.8137(13) . ?
Mn1 N2 2.0422(10) . ?
Mn1 C2 1.8185(13) . ?
Mn1 N3 2.0501(11) . ?
Mn1 C3 1.8049(13) . ?
N1 C4 1.5020(15) . ?
N1 C10 1.4902(16) . ?
N1 C16 1.5065(16) . ?
O1 C1 1.1440(16) . ?
N2 C11 1.3498(15) . ?
N2 C15 1.3454(16) . ?
O2 C2 1.1392(16) . ?
N3 C5 1.3481(15) . ?
N3 C9 1.3536(16) . ?
O3 C3 1.1461(16) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(2) . ?
C7 C8 1.388(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.3896(18) . ?
C5 C4 1.4947(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 C17 1.3386(18) . ?
N4 C21 1.3456(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3791(19) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5028(18) . ?
C11 C12 1.3856(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3845(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3847(18) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5062(17) . ?
C17 C18 1.3865(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(2) . ?
C21 H21 0.9500 . ?
P91A F91A 1.681(16) . ?
P91A F93A 1.67(2) . ?
P91A F92A 1.519(16) . ?
P91A F94A 1.72(2) . ?
P91A F95A 1.63(2) . ?
P91A F96A 1.58(2) . ?
P91B F91B 1.553(9) . ?
P91B F93B 1.563(10) . ?
P91B F92B 1.620(9) . ?
P91B F94B 1.576(10) . ?
P91B F95B 1.563(10) . ?
P91B F96B 1.600(9) . ?
P91C F91C 1.560(4) . ?
P91C F93C 1.568(5) . ?
P91C F92C 1.620(4) . ?
P91C F94C 1.575(6) . ?
P91C F95C 1.566(6) . ?
P91C F96C 1.600(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mn1 N1 98.07(5) . . ?
C1 Mn1 N2 176.52(5) . . ?
C1 Mn1 C2 91.19(6) . . ?
C1 Mn1 N3 89.11(5) . . ?
N2 Mn1 N1 78.69(4) . . ?
N2 Mn1 N3 89.16(4) . . ?
C2 Mn1 N1 92.17(5) . . ?
C2 Mn1 N2 90.21(5) . . ?
C2 Mn1 N3 173.71(5) . . ?
N3 Mn1 N1 81.58(4) . . ?
C3 Mn1 N1 174.92(5) . . ?
C3 Mn1 C1 87.00(6) . . ?
C3 Mn1 N2 96.23(5) . . ?
C3 Mn1 C2 87.97(6) . . ?
C3 Mn1 N3 98.32(5) . . ?
C4 N1 Mn1 110.48(7) . . ?
C4 N1 C16 110.95(10) . . ?
C10 N1 Mn1 105.12(7) . . ?
C10 N1 C4 108.31(9) . . ?
C10 N1 C16 111.21(10) . . ?
C16 N1 Mn1 110.60(7) . . ?
O1 C1 Mn1 176.87(11) . . ?
C11 N2 Mn1 115.09(8) . . ?
C15 N2 Mn1 126.26(8) . . ?
C15 N2 C11 118.60(10) . . ?
O2 C2 Mn1 179.04(11) . . ?
C5 N3 Mn1 115.99(8) . . ?
C5 N3 C9 118.03(11) . . ?
C9 N3 Mn1 125.68(8) . . ?
O3 C3 Mn1 175.23(12) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.88(13) . . ?
C8 C7 H7 120.6 . . ?
C7 C6 H6 120.5 . . ?
C7 C6 C5 119.07(12) . . ?
C5 C6 H6 120.5 . . ?
N3 C5 C6 122.30(12) . . ?
N3 C5 C4 117.34(11) . . ?
C6 C5 C4 120.32(11) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 N1 112.41(9) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C17 N4 C21 117.13(12) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.04(13) . . ?
C9 C8 H8 120.5 . . ?
N3 C9 C8 122.67(12) . . ?
N3 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N1 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
N1 C10 C11 108.45(10) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N2 C11 C10 114.53(10) . . ?
N2 C11 C12 122.16(12) . . ?
C12 C11 C10 123.30(11) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.94(12) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.00(12) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.18(13) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 122.11(12) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N1 C16 H16A 108.1 . . ?
N1 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 N1 116.92(9) . . ?
C17 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
N4 C17 C16 115.91(12) . . ?
N4 C17 C18 122.60(12) . . ?
C18 C17 C16 121.38(12) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.35(14) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.40(14) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.65(13) . . ?
C21 C20 H20 120.7 . . ?
N4 C21 C20 123.83(14) . . ?
N4 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
F91A P91A F94A 98.4(11) . . ?
F93A P91A F91A 87.7(10) . . ?
F93A P91A F94A 90.0(13) . . ?
F92A P91A F91A 169.8(13) . . ?
F92A P91A F93A 86.1(10) . . ?
F92A P91A F94A 89.7(10) . . ?
F92A P91A F95A 114.2(15) . . ?
F92A P91A F96A 91.0(10) . . ?
F95A P91A F91A 72.5(9) . . ?
F95A P91A F93A 159.6(12) . . ?
F95A P91A F94A 88.2(11) . . ?
F96A P91A F91A 81.4(9) . . ?
F96A P91A F93A 94.0(11) . . ?
F96A P91A F94A 176.0(17) . . ?
F96A P91A F95A 87.9(12) . . ?
F91B P91B F93B 91.5(13) . . ?
F91B P91B F92B 173.3(15) . . ?
F91B P91B F94B 83.7(12) . . ?
F91B P91B F95B 92.7(13) . . ?
F91B P91B F96B 96.8(12) . . ?
F93B P91B F92B 91.3(13) . . ?
F93B P91B F94B 88.4(10) . . ?
F93B P91B F96B 94.8(9) . . ?
F94B P91B F92B 90.2(13) . . ?
F94B P91B F96B 176.8(11) . . ?
F95B P91B F93B 174.5(14) . . ?
F95B P91B F92B 84.2(13) . . ?
F95B P91B F94B 88.4(10) . . ?
F95B P91B F96B 88.4(10) . . ?
F96B P91B F92B 89.1(12) . . ?
F91C P91C F93C 92.4(3) . . ?
F91C P91C F92C 177.7(3) . . ?
F91C P91C F94C 89.4(3) . . ?
F91C P91C F95C 92.8(3) . . ?
F91C P91C F96C 91.1(3) . . ?
F93C P91C F92C 88.9(3) . . ?
F93C P91C F94C 90.4(3) . . ?
F93C P91C F96C 89.6(3) . . ?
F94C P91C F92C 88.8(3) . . ?
F94C P91C F96C 179.5(4) . . ?
F95C P91C F93C 174.8(4) . . ?
F95C P91C F92C 85.9(4) . . ?
F95C P91C F94C 89.1(3) . . ?
F95C P91C F96C 90.9(3) . . ?
F96C P91C F92C 90.7(3) . . ?

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 N1 C4 C5 -15.61(12) . . . . ?
Mn1 N1 C10 C11 -44.08(10) . . . . ?
Mn1 N1 C16 C17 -175.29(9) . . . . ?
Mn1 N2 C11 C10 0.96(13) . . . . ?
Mn1 N2 C11 C12 -178.47(9) . . . . ?
Mn1 N2 C15 C14 177.86(9) . . . . ?
Mn1 N3 C5 C6 174.51(9) . . . . ?
Mn1 N3 C5 C4 -7.58(14) . . . . ?
Mn1 N3 C9 C8 -173.37(10) . . . . ?
N1 C10 C11 N2 29.92(13) . . . . ?
N1 C10 C11 C12 -150.66(11) . . . . ?
N1 C16 C17 N4 -91.17(14) . . . . ?
N1 C16 C17 C18 92.51(15) . . . . ?
N2 C11 C12 C13 0.59(19) . . . . ?
N3 C5 C4 N1 15.67(15) . . . . ?
C7 C6 C5 N3 -0.81(19) . . . . ?
C7 C6 C5 C4 -178.66(12) . . . . ?
C7 C8 C9 N3 -0.2(2) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 C5 C4 N1 -166.38(11) . . . . ?
C5 N3 C9 C8 0.04(18) . . . . ?
C4 N1 C10 C11 74.03(11) . . . . ?
C4 N1 C16 C17 61.74(14) . . . . ?
N4 C17 C18 C19 -1.3(2) . . . . ?
C8 C7 C6 C5 0.7(2) . . . . ?
C9 N3 C5 C6 0.46(17) . . . . ?
C9 N3 C5 C4 178.37(11) . . . . ?
C10 N1 C4 C5 -130.25(11) . . . . ?
C10 N1 C16 C17 -58.89(14) . . . . ?
C10 C11 C12 C13 -178.78(12) . . . . ?
C11 N2 C15 C14 0.39(18) . . . . ?
C11 C12 C13 C14 -0.12(19) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C13 C14 C15 N2 0.06(19) . . . . ?
C15 N2 C11 C10 178.71(10) . . . . ?
C15 N2 C11 C12 -0.72(17) . . . . ?
C16 N1 C4 C5 107.42(11) . . . . ?
C16 N1 C10 C11 -163.80(9) . . . . ?
C16 C17 C18 C19 174.79(12) . . . . ?
C17 N4 C21 C20 0.0(2) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C18 C19 C20 C21 1.6(2) . . . . ?
C19 C20 C21 N4 -1.6(2) . . . . ?
C21 N4 C17 C16 -174.88(11) . . . . ?
C21 N4 C17 C18 1.40(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 1475436'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            
bis(trispyrazolemethane)manganese(II)bis(hexafluorophosphate)
_chemical_name_systematic        
bis(trispyrazolemethane)manganese(II)bis(hexafluorophosphate)
_chemical_formula_moiety         'C20 H20 Mn N12, 2(F6 P)'
_chemical_formula_sum            'C20 H20 F12 Mn N12 P2'
_chemical_formula_weight         773.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3422(4)
_cell_length_b                   16.6653(7)
_cell_length_c                   10.7977(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.322(2)
_cell_angle_gamma                90
_cell_volume                     1494.68(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.389
_cell_measurement_theta_min      2.445
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0859 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.9421. The λ/2 correction factor is 0.0000.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49069
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.692
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4872
_reflns_number_total             5491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+0.5822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C9(H9), C8(H8), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.5000 0.5000 0.01491(5) Uani 1 2 d S T P . .
C1 C 0.36353(11) 0.55759(6) 0.75573(8) 0.01293(15) Uani 1 1 d . . . . .
H1 H 0.3221 0.5750 0.8355 0.016 Uiso 1 1 calc R . . . .
N1 N 0.62334(10) 0.55671(6) 0.66924(8) 0.01814(16) Uani 1 1 d . . . . .
C2 C 0.62421(12) 0.60712(7) 0.86236(9) 0.01925(18) Uani 1 1 d . . . . .
H2 H 0.5877 0.6236 0.9391 0.023 Uiso 1 1 calc R . . . .
N2 N 0.31285(11) 0.59253(6) 0.53621(8) 0.01875(16) Uani 1 1 d . . . . .
F3 F 0.36677(8) 0.08718(5) 0.53058(6) 0.02603(15) Uani 1 1 d . . . . .
C3 C 0.77763(13) 0.61396(8) 0.82813(11) 0.0262(2) Uani 1 1 d . . . . .
H3 H 0.8688 0.6359 0.8756 0.031 Uiso 1 1 calc R . . . .
N3 N 0.37625(11) 0.43236(5) 0.64072(8) 0.01813(16) Uani 1 1 d . . . . .
C4 C 0.77092(13) 0.58163(8) 0.70806(11) 0.0247(2) Uani 1 1 d . . . . .
H4 H 0.8607 0.5780 0.6603 0.030 Uiso 1 1 calc R . . . .
N4 N 0.53441(10) 0.57241(5) 0.76573(7) 0.01432(14) Uani 1 1 d . . . . .
C5 C 0.22442(12) 0.42920(6) 0.80192(10) 0.01851(18) Uani 1 1 d . . . . .
H5 H 0.1729 0.4458 0.8725 0.022 Uiso 1 1 calc R . . . .
N5 N 0.28143(10) 0.60455(5) 0.65630(7) 0.01386(14) Uani 1 1 d . . . . .
C6 C 0.21038(14) 0.35577(7) 0.74434(12) 0.0236(2) Uani 1 1 d . . . . .
H6 H 0.1482 0.3112 0.7669 0.028 Uiso 1 1 calc R . . . .
N6 N 0.32595(10) 0.47341(5) 0.73859(8) 0.01450(14) Uani 1 1 d . . . . .
C10 C 0.21402(14) 0.64228(7) 0.46965(10) 0.0233(2) Uani 1 1 d . . . . .
H10 H 0.2088 0.6475 0.3818 0.028 Uiso 1 1 calc R . . . .
C9 C 0.11872(14) 0.68593(7) 0.54596(10) 0.0228(2) Uani 1 1 d . . . . .
H9 H 0.0393 0.7249 0.5208 0.027 Uiso 1 1 calc R . . . .
C8 C 0.16466(12) 0.66029(6) 0.66477(9) 0.01676(17) Uani 1 1 d . . . . .
H8 H 0.1226 0.6782 0.7388 0.020 Uiso 1 1 calc R . . . .
C7 C 0.30729(14) 0.36046(6) 0.64518(11) 0.0225(2) Uani 1 1 d . . . . .
H7 H 0.3218 0.3180 0.5887 0.027 Uiso 1 1 calc R . . . .
P1 P 0.27250(3) 0.14482(2) 0.42821(2) 0.01549(6) Uani 1 1 d . . . . .
F1 F 0.19523(8) 0.19127(4) 0.54087(6) 0.02029(12) Uani 1 1 d . . . . .
F2 F 0.34937(10) 0.09751(5) 0.32071(6) 0.02999(16) Uani 1 1 d . . . . .
F4 F 0.42139(10) 0.20516(5) 0.44122(8) 0.03577(18) Uani 1 1 d . . . . .
F5 F 0.17674(11) 0.20216(6) 0.33055(7) 0.0390(2) Uani 1 1 d . . . . .
F6 F 0.12352(9) 0.08393(5) 0.42175(7) 0.03001(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.2232(9) . ?
Mn1 N1 2.2232(9) 3_666 ?
Mn1 N2 2.2542(9) . ?
Mn1 N2 2.2542(9) 3_666 ?
Mn1 N3 2.2217(9) . ?
Mn1 N3 2.2217(9) 3_666 ?
C1 H1 1.0000 . ?
C1 N4 1.4409(12) . ?
C1 N5 1.4483(12) . ?
C1 N6 1.4456(12) . ?
N1 C4 1.3298(13) . ?
N1 N4 1.3593(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.3694(16) . ?
C2 N4 1.3562(12) . ?
N2 N5 1.3613(11) . ?
N2 C10 1.3319(13) . ?
F3 P1 1.6130(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.4002(16) . ?
N3 N6 1.3576(11) . ?
N3 C7 1.3321(13) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.3726(15) . ?
C5 N6 1.3548(13) . ?
N5 C8 1.3553(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.4024(16) . ?
C10 H10 0.9500 . ?
C10 C9 1.4005(16) . ?
C9 H9 0.9500 . ?
C9 C8 1.3726(14) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
P1 F1 1.6248(7) . ?
P1 F2 1.5869(7) . ?
P1 F4 1.5941(8) . ?
P1 F5 1.5833(8) . ?
P1 F6 1.6009(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N1 180.0 . 3_666 ?
N1 Mn1 N2 80.90(3) . . ?
N1 Mn1 N2 99.10(3) 3_666 . ?
N1 Mn1 N2 99.10(3) . 3_666 ?
N1 Mn1 N2 80.90(3) 3_666 3_666 ?
N2 Mn1 N2 180.0 3_666 . ?
N3 Mn1 N1 82.10(3) . . ?
N3 Mn1 N1 82.10(3) 3_666 3_666 ?
N3 Mn1 N1 97.91(3) . 3_666 ?
N3 Mn1 N1 97.90(3) 3_666 . ?
N3 Mn1 N2 98.33(3) . 3_666 ?
N3 Mn1 N2 81.68(3) 3_666 3_666 ?
N3 Mn1 N2 98.32(3) 3_666 . ?
N3 Mn1 N2 81.67(3) . . ?
N3 Mn1 N3 180.0 3_666 . ?
N4 C1 H1 107.7 . . ?
N4 C1 N5 111.07(8) . . ?
N4 C1 N6 112.16(8) . . ?
N5 C1 H1 107.7 . . ?
N6 C1 H1 107.7 . . ?
N6 C1 N5 110.33(7) . . ?
C4 N1 Mn1 137.41(7) . . ?
C4 N1 N4 104.68(8) . . ?
N4 N1 Mn1 117.90(6) . . ?
C3 C2 H2 126.5 . . ?
N4 C2 H2 126.5 . . ?
N4 C2 C3 106.93(9) . . ?
N5 N2 Mn1 117.61(6) . . ?
C10 N2 Mn1 137.42(7) . . ?
C10 N2 N5 104.96(8) . . ?
C2 C3 H3 127.5 . . ?
C2 C3 C4 105.05(9) . . ?
C4 C3 H3 127.5 . . ?
N6 N3 Mn1 118.26(6) . . ?
C7 N3 Mn1 135.30(7) . . ?
C7 N3 N6 105.04(9) . . ?
N1 C4 C3 111.61(10) . . ?
N1 C4 H4 124.2 . . ?
C3 C4 H4 124.2 . . ?
N1 N4 C1 121.07(8) . . ?
C2 N4 C1 127.07(8) . . ?
C2 N4 N1 111.71(8) . . ?
C6 C5 H5 126.7 . . ?
N6 C5 H5 126.7 . . ?
N6 C5 C6 106.70(9) . . ?
N2 N5 C1 120.46(8) . . ?
C8 N5 C1 127.86(8) . . ?
C8 N5 N2 111.60(8) . . ?
C5 C6 H6 127.3 . . ?
C5 C6 C7 105.38(9) . . ?
C7 C6 H6 127.3 . . ?
N3 N6 C1 120.64(8) . . ?
C5 N6 C1 126.98(8) . . ?
C5 N6 N3 111.82(8) . . ?
N2 C10 H10 124.4 . . ?
N2 C10 C9 111.26(9) . . ?
C9 C10 H10 124.4 . . ?
C10 C9 H9 127.4 . . ?
C8 C9 C10 105.29(9) . . ?
C8 C9 H9 127.4 . . ?
N5 C8 C9 106.88(9) . . ?
N5 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N3 C7 C6 111.05(10) . . ?
N3 C7 H7 124.5 . . ?
C6 C7 H7 124.5 . . ?
F3 P1 F1 88.43(4) . . ?
F2 P1 F3 90.05(4) . . ?
F2 P1 F1 178.43(4) . . ?
F2 P1 F4 90.77(5) . . ?
F2 P1 F6 91.03(4) . . ?
F4 P1 F3 89.36(5) . . ?
F4 P1 F1 89.63(4) . . ?
F4 P1 F6 177.45(5) . . ?
F5 P1 F3 178.39(4) . . ?
F5 P1 F1 90.03(4) . . ?
F5 P1 F2 91.48(4) . . ?
F5 P1 F4 91.08(5) . . ?
F5 P1 F6 90.68(5) . . ?
F6 P1 F3 88.83(4) . . ?
F6 P1 F1 88.53(4) . . ?

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 N1 C4 C3 179.89(9) . . . . ?
Mn1 N1 N4 C1 -3.94(12) . . . . ?
Mn1 N1 N4 C2 -179.79(7) . . . . ?
Mn1 N2 N5 C1 -1.52(12) . . . . ?
Mn1 N2 N5 C8 -178.70(7) . . . . ?
Mn1 N2 C10 C9 178.52(9) . . . . ?
Mn1 N3 N6 C1 -4.87(11) . . . . ?
Mn1 N3 N6 C5 167.11(7) . . . . ?
Mn1 N3 C7 C6 -164.45(8) . . . . ?
C1 N5 C8 C9 -177.26(9) . . . . ?
C2 C3 C4 N1 0.39(15) . . . . ?
N2 N5 C8 C9 -0.33(12) . . . . ?
N2 C10 C9 C8 0.10(14) . . . . ?
C3 C2 N4 C1 -175.90(10) . . . . ?
C3 C2 N4 N1 -0.35(13) . . . . ?
C4 N1 N4 C1 176.43(9) . . . . ?
C4 N1 N4 C2 0.58(12) . . . . ?
N4 C1 N5 N2 63.24(11) . . . . ?
N4 C1 N5 C8 -120.07(10) . . . . ?
N4 C1 N6 N3 -57.97(11) . . . . ?
N4 C1 N6 C5 131.37(10) . . . . ?
N4 N1 C4 C3 -0.58(14) . . . . ?
N4 C2 C3 C4 -0.02(13) . . . . ?
C5 C6 C7 N3 -0.45(13) . . . . ?
N5 C1 N4 N1 -60.35(11) . . . . ?
N5 C1 N4 C2 114.83(11) . . . . ?
N5 C1 N6 N3 66.43(11) . . . . ?
N5 C1 N6 C5 -104.24(11) . . . . ?
N5 N2 C10 C9 -0.29(13) . . . . ?
C6 C5 N6 C1 172.51(9) . . . . ?
C6 C5 N6 N3 1.15(12) . . . . ?
N6 C1 N4 N1 63.64(11) . . . . ?
N6 C1 N4 C2 -121.19(10) . . . . ?
N6 C1 N5 N2 -61.78(11) . . . . ?
N6 C1 N5 C8 114.91(10) . . . . ?
N6 N3 C7 C6 1.11(12) . . . . ?
N6 C5 C6 C7 -0.42(12) . . . . ?
C10 N2 N5 C1 177.57(9) . . . . ?
C10 N2 N5 C8 0.39(12) . . . . ?
C10 C9 C8 N5 0.14(12) . . . . ?
C7 N3 N6 C1 -173.39(9) . . . . ?
C7 N3 N6 C5 -1.41(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 1475441'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            
tetra(bispyrazolylaceticacid)bis(manganese(II))tetra(hexafluorophosphate)
_chemical_name_systematic        
tetra(bispyrazolylaceticacid)bis(manganese(II))tetra(hexafluorophosphate)
_chemical_formula_moiety         'C32 H28 Mn2 N16 O8, 8(H2 O)'
_chemical_formula_sum            'C32 H44 Mn2 N16 O16'
_chemical_formula_weight         1018.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3617(10)
_cell_length_b                   10.9758(10)
_cell_length_c                   12.1705(12)
_cell_angle_alpha                103.770(4)
_cell_angle_beta                 95.537(4)
_cell_angle_gamma                94.757(3)
_cell_volume                     1073.30(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.147
_cell_measurement_theta_min      2.462
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0720 before and 0.0317 after correction. The Ratio of minimum to maximum transmission is 0.9394. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.697
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8312
_reflns_number_total             9236
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.4092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O101-H10A = O101-H10B = O103-H10C = O103-H10D = O105-H10E = O105-H10F
 0.9584 with sigma of 0.01
 O107-H10H = O107-H10G
 0.9584 with sigma of 0.01
 H10A-H10B = H10C-H10D = H10E-H10F = H10H-H10G
 1.5151 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C5(H5), C8(H8), C7(H7), C16(H16), C15(H15), C14(H14),
 C13(H13), C12(H12), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.11024(2) 0.71334(2) 0.67261(2) 0.00993(3) Uani 1 1 d . . . . .
C1 C 0.32384(10) 0.94261(7) 0.86831(7) 0.01114(13) Uani 1 1 d . . . . .
H1 H 0.3909 1.0096 0.9295 0.013 Uiso 1 1 calc R . . . .
N1 N 0.33271(9) 0.84836(7) 0.66577(6) 0.01199(12) Uani 1 1 d . . . . .
O1 O 0.24949(8) 0.71818(6) 0.83594(5) 0.01362(11) Uani 1 1 d . . . . .
O2 O 0.41842(9) 0.81904(6) 0.99117(6) 0.01639(12) Uani 1 1 d . . . . .
C2 C 0.33064(10) 0.81476(7) 0.90205(7) 0.01107(13) Uani 1 1 d . . . . .
N2 N 0.39236(9) 0.93727(6) 0.76250(6) 0.01133(12) Uani 1 1 d . . . . .
O3 O 0.17410(8) 0.53036(6) 0.60131(6) 0.01584(12) Uani 1 1 d . . . . .
N3 N 0.04452(9) 0.89909(7) 0.78431(7) 0.01486(13) Uani 1 1 d . . . . .
C3 C 0.10486(12) 1.08569(8) 0.91204(8) 0.01643(15) Uani 1 1 d . . . . .
H3 H 0.1653 1.1546 0.9668 0.020 Uiso 1 1 calc R . . . .
O4 O 0.31295(9) 0.59744(6) 0.47465(6) 0.01792(13) Uani 1 1 d . . . . .
C4 C -0.05595(12) 1.07680(9) 0.87204(9) 0.01915(17) Uani 1 1 d . . . . .
H4 H -0.1297 1.1372 0.8933 0.023 Uiso 1 1 calc R . . . .
N4 N 0.16111(9) 0.97759(6) 0.85863(6) 0.01215(12) Uani 1 1 d . . . . .
N6 N 0.20217(9) 0.28234(7) 0.50490(6) 0.01122(12) Uani 1 1 d . . . . .
C6 C 0.51529(10) 1.01617(8) 0.74515(8) 0.01365(14) Uani 1 1 d . . . . .
H6 H 0.5740 1.0856 0.8002 0.016 Uiso 1 1 calc R . . . .
N5 N 0.04011(9) 0.25129(7) 0.47684(7) 0.01412(13) Uani 1 1 d . . . . .
C5 C -0.08765(11) 0.95906(9) 0.79290(9) 0.01808(16) Uani 1 1 d . . . . .
H5 H -0.1902 0.9263 0.7509 0.022 Uiso 1 1 calc R . . . .
N8 N 0.27282(8) 0.35375(7) 0.34119(6) 0.01117(12) Uani 1 1 d . . . . .
C8 C 0.42257(10) 0.87244(8) 0.58684(7) 0.01297(14) Uani 1 1 d . . . . .
H8 H 0.4094 0.8251 0.5097 0.016 Uiso 1 1 calc R . . . .
N7 N 0.12812(9) 0.36017(7) 0.28247(6) 0.01202(12) Uani 1 1 d . . . . .
C7 C 0.53882(11) 0.97641(8) 0.63239(8) 0.01489(14) Uani 1 1 d . . . . .
H7 H 0.6170 1.0118 0.5938 0.018 Uiso 1 1 calc R . . . .
C9 C 0.29022(10) 0.37854(7) 0.46431(7) 0.01069(13) Uani 1 1 d . . . . .
H9 H 0.4073 0.3760 0.4889 0.013 Uiso 1 1 calc R . . . .
C16 C 0.16079(11) 0.36197(8) 0.17791(7) 0.01465(14) Uani 1 1 d . . . . .
H16 H 0.0818 0.3641 0.1170 0.018 Uiso 1 1 calc R . . . .
C15 C 0.32675(12) 0.36026(9) 0.16917(8) 0.01762(16) Uani 1 1 d . . . . .
H15 H 0.3804 0.3616 0.1041 0.021 Uiso 1 1 calc R . . . .
C14 C 0.39472(11) 0.35621(8) 0.27566(8) 0.01505(14) Uani 1 1 d . . . . .
H14 H 0.5063 0.3553 0.2989 0.018 Uiso 1 1 calc R . . . .
C13 C -0.00112(12) 0.17756(11) 0.54463(9) 0.0231(2) Uani 1 1 d . . . . .
H13 H -0.1078 0.1396 0.5436 0.028 Uiso 1 1 calc R . . . .
C12 C 0.13213(13) 0.16309(12) 0.61747(10) 0.0257(2) Uani 1 1 d . . . . .
H12 H 0.1338 0.1156 0.6734 0.031 Uiso 1 1 calc R . . . .
C11 C 0.25982(11) 0.23253(9) 0.59044(8) 0.01702(15) Uani 1 1 d . . . . .
H11 H 0.3685 0.2436 0.6253 0.020 Uiso 1 1 calc R . . . .
C10 C 0.25212(10) 0.51494(7) 0.51706(7) 0.01200(13) Uani 1 1 d . . . . .
O101 O 0.10254(10) 0.63590(7) 0.10466(7) 0.02498(15) Uani 1 1 d D . . . .
H10A H 0.1449(18) 0.5814(14) 0.0447(12) 0.037 Uiso 1 1 d DR . . . .
H10B H 0.0017(13) 0.5971(15) 0.1115(14) 0.037 Uiso 1 1 d DR . . . .
O103 O 0.33454(11) 0.70228(8) 0.29014(7) 0.02543(16) Uani 1 1 d D . . . .
H10C H 0.2445(16) 0.6817(16) 0.2343(11) 0.038 Uiso 1 1 d DR . . . .
H10D H 0.320(2) 0.6525(14) 0.3416(11) 0.038 Uiso 1 1 d DR . . . .
O105 O 0.79028(10) 0.50924(7) 1.09104(7) 0.02321(15) Uani 1 1 d D . . . .
H10E H 0.7633(19) 0.4396(11) 1.1202(14) 0.035 Uiso 1 1 d DR . . . .
H10F H 0.7040(16) 0.5592(13) 1.1011(15) 0.035 Uiso 1 1 d DR . . . .
O107 O 0.55485(12) 0.66958(10) 1.12564(8) 0.03159(19) Uani 1 1 d D . . . .
H10G H 0.494(2) 0.6935(18) 1.0667(11) 0.047 Uiso 1 1 d DR . . . .
H10H H 0.4861(19) 0.6642(18) 1.1816(11) 0.047 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.3011(8) . ?
Mn1 O1 2.1915(7) . ?
Mn1 O3 2.1235(7) . ?
Mn1 N3 2.3058(8) . ?
Mn1 N5 2.2395(8) 2_566 ?
Mn1 N7 2.2529(8) 2_566 ?
C1 H1 1.0000 . ?
C1 C2 1.5568(11) . ?
C1 N2 1.4499(11) . ?
C1 N4 1.4458(11) . ?
N1 N2 1.3587(10) . ?
N1 C8 1.3359(11) . ?
O1 C2 1.2652(10) . ?
O2 C2 1.2385(10) . ?
N2 C6 1.3536(11) . ?
O3 C10 1.2532(11) . ?
N3 N4 1.3530(10) . ?
N3 C5 1.3326(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.3725(14) . ?
C3 N4 1.3549(11) . ?
O4 C10 1.2417(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.4033(13) . ?
N6 N5 1.3593(10) . ?
N6 C9 1.4458(11) . ?
N6 C11 1.3539(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.3762(13) . ?
N5 Mn1 2.2395(8) 2_566 ?
N5 C13 1.3345(12) . ?
C5 H5 0.9500 . ?
N8 N7 1.3605(10) . ?
N8 C9 1.4484(11) . ?
N8 C14 1.3558(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.4019(12) . ?
N7 Mn1 2.2529(8) 2_566 ?
N7 C16 1.3314(11) . ?
C7 H7 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.5543(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.4033(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.3763(13) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.3994(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.3715(14) . ?
C11 H11 0.9500 . ?
O101 H10A 0.945(8) . ?
O101 H10B 0.933(8) . ?
O103 H10C 0.938(8) . ?
O103 H10D 0.934(8) . ?
O105 H10E 0.936(8) . ?
O105 H10F 0.942(8) . ?
O107 H10G 0.940(9) . ?
O107 H10H 0.942(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N3 79.67(3) . . ?
O1 Mn1 N1 79.94(3) . . ?
O1 Mn1 N3 79.20(3) . . ?
O1 Mn1 N5 168.30(3) . 2_566 ?
O1 Mn1 N7 95.75(3) . 2_566 ?
O3 Mn1 N1 104.70(3) . . ?
O3 Mn1 O1 90.76(3) . . ?
O3 Mn1 N3 168.28(3) . . ?
O3 Mn1 N5 100.91(3) . 2_566 ?
O3 Mn1 N7 93.77(3) . 2_566 ?
N5 Mn1 N1 96.14(3) 2_566 . ?
N5 Mn1 N3 89.27(3) 2_566 . ?
N5 Mn1 N7 84.37(3) 2_566 2_566 ?
N7 Mn1 N1 161.02(3) 2_566 . ?
N7 Mn1 N3 81.37(3) 2_566 . ?
C2 C1 H1 108.0 . . ?
N2 C1 H1 108.0 . . ?
N2 C1 C2 110.41(7) . . ?
N4 C1 H1 108.0 . . ?
N4 C1 C2 112.11(7) . . ?
N4 C1 N2 110.14(7) . . ?
N2 N1 Mn1 117.86(5) . . ?
C8 N1 Mn1 137.29(6) . . ?
C8 N1 N2 104.68(7) . . ?
C2 O1 Mn1 125.45(5) . . ?
O1 C2 C1 117.54(7) . . ?
O2 C2 C1 115.47(7) . . ?
O2 C2 O1 126.99(8) . . ?
N1 N2 C1 121.15(7) . . ?
C6 N2 C1 126.81(7) . . ?
C6 N2 N1 112.03(7) . . ?
C10 O3 Mn1 118.67(6) . . ?
N4 N3 Mn1 119.31(6) . . ?
C5 N3 Mn1 135.59(6) . . ?
C5 N3 N4 104.99(7) . . ?
C4 C3 H3 126.5 . . ?
N4 C3 H3 126.5 . . ?
N4 C3 C4 106.99(8) . . ?
C3 C4 H4 127.5 . . ?
C3 C4 C5 104.91(8) . . ?
C5 C4 H4 127.5 . . ?
N3 N4 C1 119.55(7) . . ?
N3 N4 C3 111.80(7) . . ?
C3 N4 C1 128.59(7) . . ?
N5 N6 C9 122.08(7) . . ?
C11 N6 N5 111.62(7) . . ?
C11 N6 C9 124.99(7) . . ?
N2 C6 H6 126.6 . . ?
N2 C6 C7 106.80(7) . . ?
C7 C6 H6 126.6 . . ?
N6 N5 Mn1 126.37(6) . 2_566 ?
C13 N5 Mn1 128.04(6) . 2_566 ?
C13 N5 N6 104.63(7) . . ?
N3 C5 C4 111.30(8) . . ?
N3 C5 H5 124.3 . . ?
C4 C5 H5 124.3 . . ?
N7 N8 C9 120.33(7) . . ?
C14 N8 N7 111.29(7) . . ?
C14 N8 C9 126.09(7) . . ?
N1 C8 H8 124.3 . . ?
N1 C8 C7 111.39(8) . . ?
C7 C8 H8 124.3 . . ?
N8 N7 Mn1 123.12(5) . 2_566 ?
C16 N7 Mn1 125.47(6) . 2_566 ?
C16 N7 N8 105.22(7) . . ?
C6 C7 C8 105.10(7) . . ?
C6 C7 H7 127.5 . . ?
C8 C7 H7 127.5 . . ?
N6 C9 N8 113.03(6) . . ?
N6 C9 H9 106.3 . . ?
N6 C9 C10 114.15(7) . . ?
N8 C9 H9 106.3 . . ?
N8 C9 C10 110.10(7) . . ?
C10 C9 H9 106.3 . . ?
N7 C16 H16 124.3 . . ?
N7 C16 C15 111.35(8) . . ?
C15 C16 H16 124.3 . . ?
C16 C15 H15 127.6 . . ?
C14 C15 C16 104.84(8) . . ?
C14 C15 H15 127.6 . . ?
N8 C14 C15 107.25(8) . . ?
N8 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
N5 C13 H13 124.2 . . ?
N5 C13 C12 111.64(9) . . ?
C12 C13 H13 124.2 . . ?
C13 C12 H12 127.6 . . ?
C11 C12 C13 104.84(8) . . ?
C11 C12 H12 127.6 . . ?
N6 C11 C12 107.23(8) . . ?
N6 C11 H11 126.4 . . ?
C12 C11 H11 126.4 . . ?
O3 C10 C9 117.05(7) . . ?
O4 C10 O3 127.58(8) . . ?
O4 C10 C9 115.18(8) . . ?
H10A O101 H10B 107.1(11) . . ?
H10C O103 H10D 107.4(11) . . ?
H10E O105 H10F 106.1(11) . . ?
H10G O107 H10H 107.1(11) . . ?

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 N1 N2 C1 3.36(10) . . . . ?
Mn1 N1 N2 C6 -175.51(6) . . . . ?
Mn1 N1 C8 C7 174.72(7) . . . . ?
Mn1 O1 C2 C1 3.59(11) . . . . ?
Mn1 O1 C2 O2 -175.17(7) . . . . ?
Mn1 O3 C10 O4 7.84(12) . . . . ?
Mn1 O3 C10 C9 -177.51(5) . . . . ?
Mn1 N3 N4 C1 -1.20(10) . . . . ?
Mn1 N3 N4 C3 176.04(6) . . . . ?
Mn1 N3 C5 C4 -175.57(7) . . . . ?
Mn1 N5 C13 C12 170.48(8) 2_566 . . . ?
Mn1 N7 C16 C15 -154.40(6) 2_566 . . . ?
C1 N2 C6 C7 -179.55(8) . . . . ?
N1 N2 C6 C7 -0.77(10) . . . . ?
N1 C8 C7 C6 -0.23(10) . . . . ?
C2 C1 N2 N1 57.40(10) . . . . ?
C2 C1 N2 C6 -123.91(9) . . . . ?
C2 C1 N4 N3 -58.40(10) . . . . ?
C2 C1 N4 C3 124.88(9) . . . . ?
N2 C1 C2 O1 -63.67(10) . . . . ?
N2 C1 C2 O2 115.24(8) . . . . ?
N2 C1 N4 N3 64.96(9) . . . . ?
N2 C1 N4 C3 -111.77(10) . . . . ?
N2 N1 C8 C7 -0.22(10) . . . . ?
N2 C6 C7 C8 0.58(10) . . . . ?
C3 C4 C5 N3 -0.07(12) . . . . ?
C4 C3 N4 C1 177.73(8) . . . . ?
C4 C3 N4 N3 0.80(11) . . . . ?
N4 C1 C2 O1 59.54(10) . . . . ?
N4 C1 C2 O2 -121.56(8) . . . . ?
N4 C1 N2 N1 -66.94(9) . . . . ?
N4 C1 N2 C6 111.75(9) . . . . ?
N4 N3 C5 C4 0.54(11) . . . . ?
N4 C3 C4 C5 -0.43(11) . . . . ?
N6 N5 C13 C12 1.22(13) . . . . ?
N6 C9 C10 O3 12.04(10) . . . . ?
N6 C9 C10 O4 -172.64(7) . . . . ?
N5 N6 C9 N8 -57.20(10) . . . . ?
N5 N6 C9 C10 69.66(10) . . . . ?
N5 N6 C11 C12 1.82(11) . . . . ?
N5 C13 C12 C11 -0.17(14) . . . . ?
C5 N3 N4 C1 -178.07(8) . . . . ?
C5 N3 N4 C3 -0.83(10) . . . . ?
N8 N7 C16 C15 -1.64(10) . . . . ?
N8 C9 C10 O3 140.40(8) . . . . ?
N8 C9 C10 O4 -44.28(9) . . . . ?
C8 N1 N2 C1 179.48(7) . . . . ?
C8 N1 N2 C6 0.61(9) . . . . ?
N7 N8 C9 N6 68.63(9) . . . . ?
N7 N8 C9 C10 -60.34(9) . . . . ?
N7 N8 C14 C15 -1.98(10) . . . . ?
N7 C16 C15 C14 0.49(11) . . . . ?
C9 N6 N5 Mn1 21.08(11) . . . 2_566 ?
C9 N6 N5 C13 -169.42(8) . . . . ?
C9 N6 C11 C12 168.94(9) . . . . ?
C9 N8 N7 Mn1 -40.36(9) . . . 2_566 ?
C9 N8 N7 C16 166.06(7) . . . . ?
C9 N8 C14 C15 -164.67(8) . . . . ?
C16 C15 C14 N8 0.89(10) . . . . ?
C14 N8 N7 Mn1 155.81(6) . . . 2_566 ?
C14 N8 N7 C16 2.24(9) . . . . ?
C14 N8 C9 N6 -130.10(8) . . . . ?
C14 N8 C9 C10 100.92(9) . . . . ?
C13 C12 C11 N6 -0.97(13) . . . . ?
C11 N6 N5 Mn1 -171.37(6) . . . 2_566 ?
C11 N6 N5 C13 -1.87(11) . . . . ?
C11 N6 C9 N8 136.96(9) . . . . ?
C11 N6 C9 C10 -96.18(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 1475447'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            
bis(tris(2-pyridylmethyl)amine)bis(oxido)-bismanganese-tris(hexafluorophosphate)
_chemical_name_systematic        
bis(tris(2-pyridylmethyl)amine)bis(oxido)-bismanganese-tris(hexafluorophosphate)
_chemical_formula_moiety         'C36 H36 Mn2 N8 O2, C2 H3 N, 3(F6 P)'
_chemical_formula_sum            'C38 H39 F18 Mn2 N9 O2 P3'
_chemical_formula_weight         1198.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6170(8)
_cell_length_b                   18.8980(12)
_cell_length_c                   19.9575(13)
_cell_angle_alpha                85.848(2)
_cell_angle_beta                 88.135(2)
_cell_angle_gamma                77.867(2)
_cell_volume                     4639.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.267
_cell_measurement_theta_min      2.209
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0632 before and 0.0595 after correction. The Ratio of minimum to maximum transmission is 0.9674. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            300185
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.250
_diffrn_reflns_theta_min         1.023
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18009
_reflns_number_total             25833
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1557
_refine_ls_number_reflns         25833
_refine_ls_number_restraints     443
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+5.3958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 P1A, F1A, F2A, F3A, F4A, F5A, F6A, P1B, F1B, F2B, F3B, F4B, F5B, F6B, P1C,
 F1C, F2C, F3C, F4C, F5C, F6C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3A, F13A, F14A, F15A, F16A, F17A, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3B, F13B, F14B, F15B, F16B, F17B, F18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Same fragment restrains
{P1A, F1A, F2A, F3A, F4A, F5A, F6A} sigma for 1-2: 0.01, 1-3: 0.04
as
{P1B, F1B, F2B, F3B, F4B, F5B, F6B}
{P1A, F1A, F2A, F3A, F4A, F5A, F6A} sigma for 1-2: 0.01, 1-3: 0.04
as
{P1C, F1C, F2C, F3C, F4C, F5C, F6C}
{P3A, F13A, F14A, F15A, F16A, F17A, F18A} sigma for 1-2: 0.01, 1-3: 0.04
as
{P3B, F13B, F14B, F15B, F16B, F17B, F18B}
{P3A, F13A, F14A, F15A, F16A, F17A, F18A} sigma for 1-2: 0.01, 1-3: 0.04
as
{P3C, F13C, F14C, F15C, F16C, F17C, F18C}
4. Others
 1*[Sof(P1A)+Sof(F1A)+Sof(F2A)+Sof(F3A)+Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*
 [Sof(P1B)+Sof(F1B)+Sof(F2B)+Sof(F3B)+Sof(F4B)+Sof(F5B)+Sof(F6B)]+1*[Sof(P1C)+
 Sof(F1C)+Sof(F2C)+Sof(F3C)+Sof(F4C)+Sof(F5C)+Sof(F6C)]=1 with esd of 0.01
 1*[Sof(P3A)+Sof(F13A)+Sof(F14A)+Sof(F15A)+Sof(F16A)+Sof(F17A)+Sof(F18A)]+1*
 [Sof(P3B)+Sof(F13B)+Sof(F14B)+Sof(F15B)+Sof(F16B)+Sof(F17B)+Sof(F18B)]+1*
 [Sof(P3C)+Sof(F13C)+Sof(F14C)+Sof(F15C)+Sof(F16C)+Sof(F17C)+Sof(F18C)]=1 with
 esd of 0.01
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(2)
 Sof(P1C)=Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(F5C)=Sof(F6C)=FVAR(3)
 Sof(P3A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(4)
 Sof(P3B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(F17B)=Sof(F18B)=FVAR(5)
 Sof(P3C)=Sof(F13C)=Sof(F14C)=Sof(F15C)=Sof(F16C)=Sof(F17C)=Sof(F18C)=FVAR(6)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C13A(H13A,
 H13B), C13B(H13C,H13D), C19A(H19A,H19B), C19B(H19C,H19D), C25A(H25A,H25B),
 C25B(H25C,H25D), C31A(H31A,H31B), C31B(H31C,H31D)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C9A(H9A), C9B(H9B), C10A(H10A),
 C10B(H10B), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B), C15A(H15A),
 C15B(H15B), C16A(H16A), C16B(H16B), C17A(H17A), C17B(H17B), C18A(H18A),
 C18B(H18B), C21A(H21A), C21B(H21B), C22A(H22A), C22B(H22B), C23A(H23A),
 C23B(H23B), C24A(H24A), C24B(H24B), C27A(H27A), C27B(H27B), C28A(H28A),
 C28B(H28B), C29A(H29A), C29B(H29B), C30A(H30A), C30B(H30B), C33A(H33A),
 C33B(H33B), C34A(H34A), C34B(H34B), C35A(H35A), C35B(H35B), C36A(H36A),
 C36B(H36B), C3B1(H3B1), C4B1(H4B1), C5B1(H5B1), C6B1(H6B1)
5.c Idealised Me refined as rotating group:
 C102(H10C,H10D,H10E), C93(H93A,H93B,H93C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.50730(17) 0.37699(12) 0.54216(12) 0.0188(5) Uani 1 1 d . . . . .
H1AA H 0.5168 0.3892 0.4936 0.023 Uiso 1 1 calc R . . . .
H1AB H 0.4506 0.4157 0.5603 0.023 Uiso 1 1 calc R . . . .
C1B C 0.2806(2) 0.10957(13) 0.13966(13) 0.0247(5) Uani 1 1 d . . . . .
H1BA H 0.2979 0.0788 0.1818 0.030 Uiso 1 1 calc R . . . .
H1BB H 0.3254 0.0854 0.1029 0.030 Uiso 1 1 calc R . . . .
C2A C 0.47241(18) 0.30537(12) 0.55215(11) 0.0181(4) Uani 1 1 d . . . . .
C3A C 0.36463(18) 0.29901(13) 0.55716(12) 0.0218(5) Uani 1 1 d . . . . .
H3A H 0.3077 0.3409 0.5559 0.026 Uiso 1 1 calc R . . . .
C4A C 0.3420(2) 0.23023(14) 0.56406(12) 0.0257(5) Uani 1 1 d . . . . .
H4A H 0.2690 0.2245 0.5677 0.031 Uiso 1 1 calc R . . . .
C5A C 0.4258(2) 0.16992(14) 0.56566(12) 0.0267(5) Uani 1 1 d . . . . .
H5A H 0.4114 0.1224 0.5703 0.032 Uiso 1 1 calc R . . . .
C6A C 0.5312(2) 0.18035(13) 0.56026(12) 0.0237(5) Uani 1 1 d . . . . .
H6A H 0.5893 0.1392 0.5614 0.028 Uiso 1 1 calc R . . . .
C7A C 0.59570(19) 0.37464(13) 0.65174(11) 0.0208(5) Uani 1 1 d . . . . .
H7AA H 0.5173 0.3898 0.6622 0.025 Uiso 1 1 calc R . . . .
H7AB H 0.6323 0.4116 0.6677 0.025 Uiso 1 1 calc R . . . .
C7B C 0.2625(2) 0.21423(14) 0.21086(12) 0.0247(5) Uani 1 1 d . . . . .
H7BA H 0.3225 0.2268 0.2351 0.030 Uiso 1 1 calc R . . . .
H7BB H 0.2343 0.1770 0.2394 0.030 Uiso 1 1 calc R . . . .
C8A C 0.63923(18) 0.30264(13) 0.68973(12) 0.0203(5) Uani 1 1 d . . . . .
C8B C 0.17354(18) 0.28088(13) 0.20171(11) 0.0202(5) Uani 1 1 d . . . . .
C9A C 0.6184(2) 0.29192(14) 0.75818(12) 0.0272(5) Uani 1 1 d . . . . .
H9A H 0.5718 0.3287 0.7815 0.033 Uiso 1 1 calc R . . . .
C9B C 0.1187(2) 0.31269(15) 0.25695(13) 0.0284(6) Uani 1 1 d . . . . .
H9B H 0.1349 0.2916 0.3011 0.034 Uiso 1 1 calc R . . . .
C10A C 0.6660(2) 0.22752(15) 0.79185(12) 0.0277(6) Uani 1 1 d . . . . .
H10A H 0.6534 0.2198 0.8387 0.033 Uiso 1 1 calc R . . . .
C10B C 0.0401(2) 0.37534(17) 0.24697(14) 0.0368(7) Uani 1 1 d . . . . .
H10B H 0.0023 0.3981 0.2842 0.044 Uiso 1 1 calc R . . . .
C11A C 0.7325(2) 0.17398(14) 0.75684(12) 0.0253(5) Uani 1 1 d . . . . .
H11A H 0.7662 0.1293 0.7794 0.030 Uiso 1 1 calc R . . . .
C11B C 0.0173(2) 0.40443(16) 0.18255(14) 0.0332(6) Uani 1 1 d . . . . .
H11B H -0.0369 0.4473 0.1748 0.040 Uiso 1 1 calc R . . . .
C12A C 0.74892(18) 0.18676(13) 0.68853(12) 0.0210(5) Uani 1 1 d . . . . .
H12A H 0.7931 0.1499 0.6640 0.025 Uiso 1 1 calc R . . . .
C12B C 0.07411(19) 0.37051(14) 0.12912(13) 0.0265(5) Uani 1 1 d . . . . .
H12B H 0.0583 0.3905 0.0846 0.032 Uiso 1 1 calc R . . . .
C13A C 0.66583(18) 0.43200(12) 0.55000(12) 0.0194(5) Uani 1 1 d . . . . .
H13A H 0.6281 0.4788 0.5671 0.023 Uiso 1 1 calc R . . . .
H13B H 0.6629 0.4365 0.5003 0.023 Uiso 1 1 calc R . . . .
C13B C 0.42627(19) 0.17750(14) 0.14083(13) 0.0247(5) Uani 1 1 d . . . . .
H13C H 0.4568 0.1461 0.1043 0.030 Uiso 1 1 calc R . . . .
H13D H 0.4611 0.1556 0.1833 0.030 Uiso 1 1 calc R . . . .
C14A C 0.78252(18) 0.41448(12) 0.57188(11) 0.0184(5) Uani 1 1 d . . . . .
C14B C 0.44983(19) 0.25203(14) 0.12597(12) 0.0231(5) Uani 1 1 d . . . . .
C15A C 0.8408(2) 0.46683(13) 0.58195(13) 0.0255(5) Uani 1 1 d . . . . .
H15A H 0.8085 0.5169 0.5752 0.031 Uiso 1 1 calc R . . . .
C15B C 0.5457(2) 0.27067(16) 0.14297(14) 0.0331(6) Uani 1 1 d . . . . .
H15B H 0.5999 0.2367 0.1670 0.040 Uiso 1 1 calc R . . . .
C16A C 0.9477(2) 0.44472(14) 0.60228(14) 0.0294(6) Uani 1 1 d . . . . .
H16A H 0.9900 0.4797 0.6088 0.035 Uiso 1 1 calc R . . . .
C16B C 0.5606(2) 0.34000(17) 0.12400(14) 0.0350(6) Uani 1 1 d . . . . .
H16B H 0.6262 0.3537 0.1341 0.042 Uiso 1 1 calc R . . . .
C17A C 0.99214(19) 0.37155(14) 0.61292(13) 0.0260(5) Uani 1 1 d . . . . .
H17A H 1.0646 0.3555 0.6277 0.031 Uiso 1 1 calc R . . . .
C17B C 0.4798(2) 0.38907(15) 0.09030(14) 0.0312(6) Uani 1 1 d . . . . .
H17B H 0.4887 0.4369 0.0774 0.037 Uiso 1 1 calc R . . . .
C18A C 0.92924(19) 0.32236(13) 0.60170(12) 0.0212(5) Uani 1 1 d . . . . .
H18A H 0.9594 0.2720 0.6091 0.025 Uiso 1 1 calc R . . . .
C18B C 0.3857(2) 0.36725(13) 0.07570(12) 0.0254(5) Uani 1 1 d . . . . .
H18B H 0.3292 0.4010 0.0533 0.031 Uiso 1 1 calc R . . . .
C19A C 1.01553(18) 0.12277(12) 0.45785(12) 0.0185(5) Uani 1 1 d . . . . .
H19A H 1.0768 0.0881 0.4385 0.022 Uiso 1 1 calc R . . . .
H19B H 1.0080 0.1081 0.5061 0.022 Uiso 1 1 calc R . . . .
C19B C 0.22066(19) 0.39226(12) -0.13480(12) 0.0221(5) Uani 1 1 d . . . . .
H19C H 0.1738 0.4182 -0.0997 0.027 Uiso 1 1 calc R . . . .
H19D H 0.2125 0.4237 -0.1770 0.027 Uiso 1 1 calc R . . . .
C20A C 1.03733(18) 0.19795(12) 0.45004(11) 0.0177(4) Uani 1 1 d . . . . .
C20B C 0.33758(19) 0.37593(13) -0.11343(12) 0.0225(5) Uani 1 1 d . . . . .
C21A C 1.13978(19) 0.21393(14) 0.44732(12) 0.0229(5) Uani 1 1 d . . . . .
H21A H 1.2027 0.1761 0.4489 0.027 Uiso 1 1 calc R . . . .
C21B C 0.4080(2) 0.42230(14) -0.12631(13) 0.0284(6) Uani 1 1 d . . . . .
H21B H 0.3855 0.4675 -0.1512 0.034 Uiso 1 1 calc R . . . .
C22A C 1.1490(2) 0.28590(14) 0.44223(12) 0.0251(5) Uani 1 1 d . . . . .
H22A H 1.2184 0.2980 0.4406 0.030 Uiso 1 1 calc R . . . .
C22B C 0.5132(2) 0.40138(15) -0.10189(14) 0.0305(6) Uani 1 1 d . . . . .
H22B H 0.5625 0.4330 -0.1089 0.037 Uiso 1 1 calc R . . . .
C23A C 1.0559(2) 0.34001(14) 0.43951(12) 0.0260(5) Uani 1 1 d . . . . .
H23A H 1.0609 0.3896 0.4359 0.031 Uiso 1 1 calc R . . . .
C23B C 0.5456(2) 0.33443(15) -0.06742(13) 0.0285(6) Uani 1 1 d . . . . .
H23B H 0.6176 0.3192 -0.0516 0.034 Uiso 1 1 calc R . . . .
C24A C 0.95634(19) 0.32126(12) 0.44215(11) 0.0198(5) Uani 1 1 d . . . . .
H24A H 0.8925 0.3583 0.4399 0.024 Uiso 1 1 calc R . . . .
C24B C 0.47196(19) 0.29038(14) -0.05638(12) 0.0242(5) Uani 1 1 d . . . . .
H24B H 0.4936 0.2442 -0.0331 0.029 Uiso 1 1 calc R . . . .
C25A C 0.92985(19) 0.11959(13) 0.34760(11) 0.0199(5) Uani 1 1 d . . . . .
H25A H 0.8920 0.0835 0.3313 0.024 Uiso 1 1 calc R . . . .
H25B H 1.0081 0.1036 0.3372 0.024 Uiso 1 1 calc R . . . .
C25B C 0.2272(2) 0.29203(13) -0.21106(11) 0.0218(5) Uani 1 1 d . . . . .
H25C H 0.2493 0.3306 -0.2411 0.026 Uiso 1 1 calc R . . . .
H25D H 0.1672 0.2764 -0.2326 0.026 Uiso 1 1 calc R . . . .
C26A C 0.88807(18) 0.19224(12) 0.31088(11) 0.0189(5) Uani 1 1 d . . . . .
C26B C 0.32146(18) 0.22875(13) -0.20299(11) 0.0194(5) Uani 1 1 d . . . . .
C27A C 0.9146(2) 0.20663(14) 0.24426(12) 0.0258(5) Uani 1 1 d . . . . .
H27A H 0.9677 0.1730 0.2214 0.031 Uiso 1 1 calc R . . . .
C27B C 0.38515(19) 0.20315(14) -0.25762(12) 0.0246(5) Uani 1 1 d . . . . .
H27B H 0.3726 0.2269 -0.3011 0.030 Uiso 1 1 calc R . . . .
C28A C 0.8623(2) 0.27096(14) 0.21140(13) 0.0284(6) Uani 1 1 d . . . . .
H28A H 0.8781 0.2815 0.1653 0.034 Uiso 1 1 calc R . . . .
C28B C 0.4672(2) 0.14249(15) -0.24758(13) 0.0289(6) Uani 1 1 d . . . . .
H28B H 0.5115 0.1238 -0.2844 0.035 Uiso 1 1 calc R . . . .
C29A C 0.7866(2) 0.31995(14) 0.24618(12) 0.0250(5) Uani 1 1 d . . . . .
H29A H 0.7495 0.3641 0.2242 0.030 Uiso 1 1 calc R . . . .
C29B C 0.48480(19) 0.10901(14) -0.18367(13) 0.0265(5) Uani 1 1 d . . . . .
H29B H 0.5411 0.0673 -0.1761 0.032 Uiso 1 1 calc R . . . .
C30A C 0.76638(18) 0.30334(13) 0.31323(12) 0.0196(5) Uani 1 1 d . . . . .
H30A H 0.7160 0.3370 0.3377 0.024 Uiso 1 1 calc R . . . .
C30B C 0.41909(18) 0.13726(13) -0.13101(12) 0.0208(5) Uani 1 1 d . . . . .
H30B H 0.4307 0.1147 -0.0870 0.025 Uiso 1 1 calc R . . . .
C31A C 0.86072(18) 0.06207(12) 0.45024(12) 0.0186(5) Uani 1 1 d . . . . .
H31A H 0.8678 0.0560 0.4997 0.022 Uiso 1 1 calc R . . . .
H31B H 0.8958 0.0158 0.4311 0.022 Uiso 1 1 calc R . . . .
C31B C 0.06757(18) 0.32813(13) -0.13668(12) 0.0224(5) Uani 1 1 d . . . . .
H31C H 0.0304 0.3489 -0.1788 0.027 Uiso 1 1 calc R . . . .
H31D H 0.0390 0.3602 -0.1003 0.027 Uiso 1 1 calc R . . . .
C32A C 0.74279(18) 0.08183(12) 0.43195(11) 0.0186(5) Uani 1 1 d . . . . .
C32B C 0.04754(18) 0.25317(13) -0.11943(12) 0.0213(5) Uani 1 1 d . . . . .
C33A C 0.68040(19) 0.03187(13) 0.42232(13) 0.0241(5) Uani 1 1 d . . . . .
H33A H 0.7104 -0.0187 0.4276 0.029 Uiso 1 1 calc R . . . .
C33B C -0.0460(2) 0.23064(15) -0.13409(13) 0.0290(6) Uani 1 1 d . . . . .
H33B H -0.1024 0.2625 -0.1583 0.035 Uiso 1 1 calc R . . . .
C34A C 0.5728(2) 0.05679(14) 0.40468(14) 0.0279(6) Uani 1 1 d . . . . .
H34A H 0.5278 0.0234 0.3985 0.033 Uiso 1 1 calc R . . . .
C34B C -0.0561(2) 0.16080(16) -0.11293(14) 0.0326(6) Uani 1 1 d . . . . .
H34B H -0.1208 0.1449 -0.1211 0.039 Uiso 1 1 calc R . . . .
C35A C 0.53177(19) 0.13052(13) 0.39617(13) 0.0243(5) Uani 1 1 d . . . . .
H35A H 0.4587 0.1483 0.3832 0.029 Uiso 1 1 calc R . . . .
C35B C 0.0289(2) 0.11425(14) -0.07974(13) 0.0280(5) Uani 1 1 d . . . . .
H35B H 0.0234 0.0660 -0.0658 0.034 Uiso 1 1 calc R . . . .
C36A C 0.59770(19) 0.17806(13) 0.40674(12) 0.0217(5) Uani 1 1 d . . . . .
H36A H 0.5697 0.2288 0.4005 0.026 Uiso 1 1 calc R . . . .
C36B C 0.1211(2) 0.13887(13) -0.06726(12) 0.0223(5) Uani 1 1 d . . . . .
H36B H 0.1800 0.1069 -0.0454 0.027 Uiso 1 1 calc R . . . .
C101 C -0.2037(2) 0.43202(18) -0.22219(15) 0.0373(7) Uani 1 1 d . . . . .
C102 C -0.2402(4) 0.50194(18) -0.19340(17) 0.0584(10) Uani 1 1 d . . . . .
H10C H -0.2081 0.5386 -0.2190 0.088 Uiso 1 1 calc GR . . . .
H10D H -0.2177 0.4982 -0.1465 0.088 Uiso 1 1 calc GR . . . .
H10E H -0.3194 0.5160 -0.1953 0.088 Uiso 1 1 calc GR . . . .
N1A N 0.91368(15) 0.12171(10) 0.42245(9) 0.0159(4) Uani 1 1 d . . . . .
N1B N 0.18738(15) 0.32241(10) -0.14523(9) 0.0180(4) Uani 1 1 d . . . . .
N2A N 0.94782(15) 0.25155(10) 0.44787(9) 0.0162(4) Uani 1 1 d . . . . .
N2B N 0.36963(15) 0.31183(11) -0.07815(10) 0.0202(4) Uani 1 1 d . . . . .
N3A N 0.81667(14) 0.24028(10) 0.34465(9) 0.0162(4) Uani 1 1 d . . . . .
N3B N 0.33906(15) 0.19621(10) -0.14120(10) 0.0184(4) Uani 1 1 d . . . . .
N4A N 0.70084(15) 0.15396(10) 0.42563(9) 0.0181(4) Uani 1 1 d . . . . .
N4B N 0.12907(15) 0.20756(10) -0.08558(9) 0.0187(4) Uani 1 1 d . . . . .
N5A N 0.61128(15) 0.37272(10) 0.57710(9) 0.0171(4) Uani 1 1 d . . . . .
N5B N 0.30678(16) 0.18212(11) 0.14682(10) 0.0209(4) Uani 1 1 d . . . . .
N6A N 0.82664(15) 0.34323(10) 0.58068(10) 0.0189(4) Uani 1 1 d . . . . .
N6B N 0.15102(15) 0.30999(11) 0.13890(10) 0.0207(4) Uani 1 1 d . . . . .
N7A N 0.70354(14) 0.25030(10) 0.65609(9) 0.0175(4) Uani 1 1 d . . . . .
N7B1 N 0.11728(17) 0.17849(12) 0.08855(10) 0.0264(5) Uani 1 1 d . . . . .
C2B1 C 0.1619(2) 0.11751(14) 0.12450(13) 0.0271(5) Uani 1 1 d . . . . .
C3B1 C 0.1043(2) 0.06444(16) 0.14372(16) 0.0379(7) Uani 1 1 d . . . . .
H3B1 H 0.1373 0.0217 0.1696 0.045 Uiso 1 1 calc R . . . .
C4B1 C -0.0027(3) 0.07517(19) 0.12426(18) 0.0472(9) Uani 1 1 d . . . . .
H4B1 H -0.0438 0.0392 0.1361 0.057 Uiso 1 1 calc R . . . .
C5B1 C -0.0491(2) 0.1377(2) 0.08800(16) 0.0451(8) Uani 1 1 d . . . . .
H5B1 H -0.1225 0.1457 0.0747 0.054 Uiso 1 1 calc R . . . .
C6B1 C 0.0124(2) 0.18909(17) 0.07103(14) 0.0345(7) Uani 1 1 d . . . . .
H6B1 H -0.0199 0.2328 0.0465 0.041 Uiso 1 1 calc R . . . .
N8A N 0.55394(15) 0.24677(10) 0.55354(9) 0.0186(4) Uani 1 1 d . . . . .
N8B N 0.37176(16) 0.29955(11) 0.09232(10) 0.0210(4) Uani 1 1 d . . . . .
N101 N -0.1766(2) 0.37746(18) -0.24401(14) 0.0511(7) Uani 1 1 d . . . . .
N92 N 0.7042(2) 0.13199(16) 0.25310(14) 0.0466(7) Uani 1 1 d . . . . .
C93 C 0.6568(4) 0.01811(19) 0.2094(2) 0.0701(13) Uani 1 1 d . . . . .
H93A H 0.6219 0.0307 0.1658 0.105 Uiso 1 1 calc GR . . . .
H93B H 0.6066 0.0003 0.2417 0.105 Uiso 1 1 calc GR . . . .
H93C H 0.7223 -0.0198 0.2045 0.105 Uiso 1 1 calc GR . . . .
C94 C 0.6859(2) 0.08145(17) 0.23334(15) 0.0380(7) Uani 1 1 d . . . . .
O1A O 0.71784(12) 0.29859(8) 0.46347(8) 0.0183(3) Uani 1 1 d . . . . .
O1B O 0.31200(12) 0.19261(8) 0.00150(8) 0.0191(3) Uani 1 1 d . . . . .
O2A O 0.80774(12) 0.18950(8) 0.53341(8) 0.0183(3) Uani 1 1 d . . . . .
O2B O 0.17817(12) 0.31043(8) -0.00653(8) 0.0189(3) Uani 1 1 d . . . . .
P1A P 0.6984(8) 0.0770(4) -0.0092(4) 0.0264(17) Uani 0.47(3) 1 d D U P A 1
F1A F 0.5711(9) 0.1099(9) -0.0055(9) 0.041(3) Uani 0.47(3) 1 d D U P A 1
F2A F 0.7202(11) 0.1558(4) -0.0321(8) 0.038(2) Uani 0.47(3) 1 d D U P A 1
F3A F 0.6874(11) 0.0623(9) -0.0867(5) 0.038(3) Uani 0.47(3) 1 d D U P A 1
F4A F 0.6784(10) -0.0018(5) 0.0136(10) 0.039(3) Uani 0.47(3) 1 d D U P A 1
F5A F 0.7108(12) 0.0924(10) 0.0678(4) 0.034(3) Uani 0.47(3) 1 d D U P A 1
F6A F 0.8258(9) 0.0433(11) -0.0136(11) 0.045(3) Uani 0.47(3) 1 d D U P A 1
P1B P 0.7045(16) 0.0758(7) -0.0091(6) 0.027(4) Uani 0.151(18) 1 d D U P B 2
F1B F 0.5784(17) 0.1115(17) -0.0015(17) 0.035(5) Uani 0.151(18) 1 d D U P B 2
F2B F 0.730(2) 0.1557(9) -0.0090(15) 0.036(4) Uani 0.151(18) 1 d D U P B 2
F3B F 0.697(2) 0.0862(17) -0.0895(7) 0.040(4) Uani 0.151(18) 1 d D U P B 2
F4B F 0.680(2) -0.0034(9) -0.0113(14) 0.031(4) Uani 0.151(18) 1 d D U P B 2
F5B F 0.714(2) 0.0662(17) 0.0711(6) 0.035(4) Uani 0.151(18) 1 d D U P B 2
F6B F 0.8320(16) 0.0427(17) -0.0149(16) 0.039(5) Uani 0.151(18) 1 d D U P B 2
P1C P 0.6896(10) 0.0754(5) -0.0051(4) 0.0263(16) Uani 0.38(2) 1 d D U P C 3
F1C F 0.5614(10) 0.1015(10) 0.0044(10) 0.035(3) Uani 0.38(2) 1 d D U P C 3
F2C F 0.6941(13) 0.1511(6) -0.0463(7) 0.042(2) Uani 0.38(2) 1 d D U P C 3
F3C F 0.6716(10) 0.0407(9) -0.0739(6) 0.038(2) Uani 0.38(2) 1 d D U P C 3
F4C F 0.6815(14) 0.0008(6) 0.0357(8) 0.041(2) Uani 0.38(2) 1 d D U P C 3
F5C F 0.7042(17) 0.1118(9) 0.0632(6) 0.036(3) Uani 0.38(2) 1 d D U P C 3
F6C F 0.8184(10) 0.0503(13) -0.0134(13) 0.044(3) Uani 0.38(2) 1 d D U P C 3
F7 F -0.07583(14) 0.38046(11) 0.00433(10) 0.0550(5) Uani 1 1 d . . . . .
F8 F -0.21504(15) 0.39268(10) -0.06547(9) 0.0472(5) Uani 1 1 d . . . . .
F9 F -0.22615(18) 0.34178(11) 0.03831(11) 0.0610(6) Uani 1 1 d . . . . .
F10 F -0.18819(17) 0.44020(12) 0.08204(10) 0.0639(6) Uani 1 1 d . . . . .
F11 F -0.17753(17) 0.49199(11) -0.02235(12) 0.0617(6) Uani 1 1 d . . . . .
F12 F -0.32738(13) 0.45295(10) 0.01127(10) 0.0511(5) Uani 1 1 d . . . . .
P3A P 0.3817(6) 0.3690(5) 0.3392(6) 0.0170(17) Uani 0.44(3) 1 d D U P D 1
F13A F 0.2513(8) 0.3888(11) 0.3352(11) 0.022(3) Uani 0.44(3) 1 d D U P D 1
F14A F 0.3848(17) 0.4521(6) 0.3195(10) 0.027(3) Uani 0.44(3) 1 d D U P D 1
F15A F 0.3754(12) 0.2865(5) 0.3622(8) 0.027(4) Uani 0.44(3) 1 d D U P D 1
F16A F 0.3700(15) 0.3874(8) 0.4178(6) 0.021(2) Uani 0.44(3) 1 d D U P D 1
F17A F 0.5106(7) 0.3477(8) 0.3447(10) 0.027(3) Uani 0.44(3) 1 d D U P D 1
F18A F 0.3909(15) 0.3510(8) 0.2623(6) 0.027(3) Uani 0.44(3) 1 d D U P D 1
P3B P 0.3806(9) 0.3669(7) 0.3282(8) 0.032(2) Uani 0.28(2) 1 d D U P E 2
F13B F 0.2517(10) 0.3933(16) 0.3393(13) 0.030(4) Uani 0.28(2) 1 d D U P E 2
F14B F 0.392(2) 0.4491(8) 0.3120(14) 0.034(4) Uani 0.28(2) 1 d D U P E 2
F15B F 0.369(2) 0.2840(9) 0.3437(13) 0.035(4) Uani 0.28(2) 1 d D U P E 2
F16B F 0.3938(17) 0.3741(12) 0.4082(8) 0.042(4) Uani 0.28(2) 1 d D U P E 2
F17B F 0.5091(9) 0.3412(9) 0.3205(13) 0.045(3) Uani 0.28(2) 1 d D U P E 2
F18B F 0.3646(16) 0.3584(11) 0.2508(8) 0.038(3) Uani 0.28(2) 1 d D U P E 2
P3C P 0.3842(11) 0.3697(8) 0.3449(8) 0.024(3) Uani 0.28(3) 1 d D . P F 3
F13C F 0.2571(13) 0.3898(16) 0.3275(17) 0.028(5) Uani 0.28(3) 1 d D . P F 3
F14C F 0.391(2) 0.4532(9) 0.3324(13) 0.022(3) Uani 0.28(3) 1 d D . P F 3
F15C F 0.376(2) 0.2861(9) 0.3588(17) 0.043(9) Uani 0.28(3) 1 d D . P F 3
F16C F 0.350(2) 0.3833(16) 0.4229(9) 0.030(4) Uani 0.28(3) 1 d D . P F 3
F17C F 0.5092(11) 0.3510(13) 0.3648(13) 0.028(3) Uani 0.28(3) 1 d D . P F 3
F18C F 0.412(2) 0.3565(14) 0.2680(9) 0.036(5) Uani 0.28(3) 1 d D . P F 3
P4 P 0.75741(5) 0.51877(3) 0.33529(3) 0.02135(13) Uani 1 1 d . . . . .
F19 F 0.72691(14) 0.49221(8) 0.26556(8) 0.0358(4) Uani 1 1 d . . . . .
F20 F 0.66345(13) 0.48568(9) 0.37301(8) 0.0376(4) Uani 1 1 d . . . . .
F21 F 0.84185(13) 0.44373(8) 0.34972(8) 0.0358(4) Uani 1 1 d . . . . .
F22 F 0.67336(11) 0.59451(8) 0.32050(8) 0.0297(3) Uani 1 1 d . . . . .
F23 F 0.85144(11) 0.55271(8) 0.29736(8) 0.0300(3) Uani 1 1 d . . . . .
F24 F 0.78813(13) 0.54611(9) 0.40471(8) 0.0349(4) Uani 1 1 d . . . . .
P5 P 0.71320(5) -0.02603(3) 0.65785(3) 0.02381(14) Uani 1 1 d . . . . .
F25 F 0.73281(15) 0.01042(10) 0.72441(8) 0.0445(4) Uani 1 1 d . . . . .
F26 F 0.61561(14) 0.04038(9) 0.63864(9) 0.0431(4) Uani 1 1 d . . . . .
F27 F 0.62945(11) -0.06699(8) 0.69852(7) 0.0286(3) Uani 1 1 d . . . . .
F28 F 0.79765(14) 0.01406(9) 0.61732(9) 0.0418(4) Uani 1 1 d . . . . .
F29 F 0.80991(11) -0.09382(8) 0.67682(9) 0.0361(4) Uani 1 1 d . . . . .
F30 F 0.69313(13) -0.06286(9) 0.59106(8) 0.0357(4) Uani 1 1 d . . . . .
F31 F 1.13473(13) 0.21228(8) 0.66687(9) 0.0352(4) Uani 1 1 d . . . . .
F32 F 1.14468(14) 0.13173(9) 0.75753(8) 0.0391(4) Uani 1 1 d . . . . .
F33 F 1.11459(16) 0.12456(10) 0.59942(9) 0.0501(5) Uani 1 1 d . . . . .
F34 F 1.00051(13) 0.15085(10) 0.68867(12) 0.0558(6) Uani 1 1 d . . . . .
F35 F 1.25654(11) 0.10588(8) 0.66805(8) 0.0287(3) Uani 1 1 d . . . . .
F36 F 1.12328(13) 0.04403(8) 0.68964(9) 0.0399(4) Uani 1 1 d . . . . .
P2 P -0.20067(5) 0.41703(4) 0.00812(4) 0.02848(15) Uani 1 1 d . . . . .
P6 P 1.12788(5) 0.12823(3) 0.67887(4) 0.02515(14) Uani 1 1 d . . . . .
Mn1A Mn 0.80673(3) 0.21608(2) 0.44535(2) 0.01518(8) Uani 1 1 d . . . G 1
Mn1B Mn 0.25412(3) 0.25254(2) -0.06655(2) 0.01625(8) Uani 1 1 d . . . H 2
Mn2A Mn 0.71585(3) 0.27400(2) 0.55453(2) 0.01571(8) Uani 1 1 d . . . G 1
Mn2B Mn 0.23557(3) 0.25076(2) 0.06503(2) 0.01778(8) Uani 1 1 d . . . H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.507(3) . ?
C1A N5A 1.490(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B N5B 1.494(3) . ?
C1B C2B1 1.511(3) . ?
C2A C3A 1.390(3) . ?
C2A N8A 1.343(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.384(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.381(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.385(4) . ?
C6A H6A 0.9500 . ?
C6A N8A 1.342(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.514(3) . ?
C7A N5A 1.498(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.505(3) . ?
C7B N5B 1.496(3) . ?
C8A C9A 1.391(3) . ?
C8A N7A 1.346(3) . ?
C8B C9B 1.388(3) . ?
C8B N6B 1.346(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.376(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.382(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.387(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.376(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.384(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.385(3) . ?
C12A H12A 0.9500 . ?
C12A N7A 1.346(3) . ?
C12B H12B 0.9500 . ?
C12B N6B 1.342(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.511(3) . ?
C13A N5A 1.494(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.507(4) . ?
C13B N5B 1.493(3) . ?
C14A C15A 1.380(3) . ?
C14A N6A 1.346(3) . ?
C14B C15B 1.388(4) . ?
C14B N8B 1.346(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.391(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.386(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.382(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.382(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.377(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.382(4) . ?
C18A H18A 0.9500 . ?
C18A N6A 1.343(3) . ?
C18B H18B 0.9500 . ?
C18B N8B 1.344(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.499(3) . ?
C19A N1A 1.491(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.511(3) . ?
C19B N1B 1.497(3) . ?
C20A C21A 1.386(3) . ?
C20A N2A 1.349(3) . ?
C20B C21B 1.380(4) . ?
C20B N2B 1.347(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.385(4) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.396(4) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.385(4) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.384(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.374(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.375(4) . ?
C24A H24A 0.9500 . ?
C24A N2A 1.341(3) . ?
C24B H24B 0.9500 . ?
C24B N2B 1.346(3) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.508(3) . ?
C25A N1A 1.503(3) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.502(3) . ?
C25B N1B 1.501(3) . ?
C26A C27A 1.382(3) . ?
C26A N3A 1.340(3) . ?
C26B C27B 1.387(3) . ?
C26B N3B 1.341(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.385(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.381(4) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.389(4) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.385(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.380(3) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.384(3) . ?
C30A H30A 0.9500 . ?
C30A N3A 1.347(3) . ?
C30B H30B 0.9500 . ?
C30B N3B 1.345(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.506(3) . ?
C31A N1A 1.492(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.504(3) . ?
C31B N1B 1.498(3) . ?
C32A C33A 1.377(3) . ?
C32A N4A 1.353(3) . ?
C32B C33B 1.382(3) . ?
C32B N4B 1.359(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.388(3) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.387(4) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.381(3) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.388(4) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.377(3) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.376(4) . ?
C36A H36A 0.9500 . ?
C36A N4A 1.342(3) . ?
C36B H36B 0.9500 . ?
C36B N4B 1.346(3) . ?
C101 C102 1.458(5) . ?
C101 N101 1.130(4) . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
N1A Mn1A 2.0680(18) . ?
N1B Mn1B 2.0582(18) . ?
N2A Mn1A 2.0329(19) . ?
N2B Mn1B 2.015(2) . ?
N3A Mn1A 2.0342(19) . ?
N3B Mn1B 2.0367(19) . ?
N4A Mn1A 2.019(2) . ?
N4B Mn1B 2.001(2) . ?
N5A Mn2A 2.1148(18) . ?
N5B Mn2B 2.1103(19) . ?
N6A Mn2A 2.203(2) . ?
N6B Mn2B 2.0490(19) . ?
N7A Mn2A 2.0519(19) . ?
N7B1 C2B1 1.339(3) . ?
N7B1 C6B1 1.350(3) . ?
N7B1 Mn2B 2.243(2) . ?
C2B1 C3B1 1.383(4) . ?
C3B1 H3B1 0.9500 . ?
C3B1 C4B1 1.387(4) . ?
C4B1 H4B1 0.9500 . ?
C4B1 C5B1 1.370(5) . ?
C5B1 H5B1 0.9500 . ?
C5B1 C6B1 1.382(4) . ?
C6B1 H6B1 0.9500 . ?
N8A Mn2A 2.210(2) . ?
N8B Mn2B 2.213(2) . ?
N92 C94 1.129(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.440(5) . ?
O1A Mn1A 1.7720(16) . ?
O1A Mn2A 1.8436(16) . ?
O1B Mn1B 1.7761(15) . ?
O1B Mn2B 1.8499(15) . ?
O2A Mn1A 1.7923(16) . ?
O2A Mn2A 1.8330(16) . ?
O2B Mn1B 1.7956(15) . ?
O2B Mn2B 1.8239(15) . ?
P1A F1A 1.598(5) . ?
P1A F2A 1.603(5) . ?
P1A F3A 1.607(5) . ?
P1A F4A 1.595(5) . ?
P1A F5A 1.602(5) . ?
P1A F6A 1.601(5) . ?
P1B F1B 1.599(8) . ?
P1B F2B 1.607(8) . ?
P1B F3B 1.606(8) . ?
P1B F4B 1.596(8) . ?
P1B F5B 1.602(8) . ?
P1B F6B 1.603(8) . ?
P1C F1C 1.598(6) . ?
P1C F2C 1.609(6) . ?
P1C F3C 1.608(6) . ?
P1C F4C 1.596(6) . ?
P1C F5C 1.604(6) . ?
P1C F6C 1.601(6) . ?
F7 P2 1.5833(17) . ?
F8 P2 1.5974(18) . ?
F9 P2 1.595(2) . ?
F10 P2 1.5909(19) . ?
F11 P2 1.581(2) . ?
F12 P2 1.6012(17) . ?
P3A F13A 1.612(5) . ?
P3A F14A 1.600(5) . ?
P3A F15A 1.610(5) . ?
P3A F16A 1.626(6) . ?
P3A F17A 1.597(5) . ?
P3A F18A 1.592(6) . ?
P3B F13B 1.610(7) . ?
P3B F14B 1.600(7) . ?
P3B F15B 1.610(7) . ?
P3B F16B 1.629(7) . ?
P3B F17B 1.598(7) . ?
P3B F18B 1.589(7) . ?
P3C F13C 1.612(7) . ?
P3C F14C 1.601(6) . ?
P3C F15C 1.609(6) . ?
P3C F16C 1.626(7) . ?
P3C F17C 1.598(7) . ?
P3C F18C 1.590(7) . ?
P4 F19 1.5979(17) . ?
P4 F20 1.5964(16) . ?
P4 F21 1.5982(15) . ?
P4 F22 1.6068(14) . ?
P4 F23 1.6071(16) . ?
P4 F24 1.5999(16) . ?
P5 F25 1.5893(18) . ?
P5 F26 1.5968(16) . ?
P5 F27 1.6037(16) . ?
P5 F28 1.5993(17) . ?
P5 F29 1.6049(15) . ?
P5 F30 1.5985(17) . ?
F31 P6 1.6091(16) . ?
F32 P6 1.5988(18) . ?
F33 P6 1.6078(18) . ?
F34 P6 1.5831(17) . ?
F35 P6 1.6008(15) . ?
F36 P6 1.6030(17) . ?
Mn1A Mn2A 2.6298(5) . ?
Mn1B Mn2B 2.6272(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1AA C1A H1AB 108.2 . . ?
C2A C1A H1AA 109.7 . . ?
C2A C1A H1AB 109.7 . . ?
N5A C1A H1AA 109.7 . . ?
N5A C1A H1AB 109.7 . . ?
N5A C1A C2A 109.94(17) . . ?
H1BA C1B H1BB 108.1 . . ?
N5B C1B H1BA 109.5 . . ?
N5B C1B H1BB 109.5 . . ?
N5B C1B C2B1 110.56(19) . . ?
C2B1 C1B H1BA 109.5 . . ?
C2B1 C1B H1BB 109.5 . . ?
C3A C2A C1A 123.5(2) . . ?
N8A C2A C1A 114.8(2) . . ?
N8A C2A C3A 121.6(2) . . ?
C2A C3A H3A 120.7 . . ?
C4A C3A C2A 118.5(2) . . ?
C4A C3A H3A 120.7 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 119.9(2) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.8 . . ?
C4A C5A C6A 118.4(2) . . ?
C6A C5A H5A 120.8 . . ?
C5A C6A H6A 118.9 . . ?
N8A C6A C5A 122.1(2) . . ?
N8A C6A H6A 118.9 . . ?
H7AA C7A H7AB 107.7 . . ?
C8A C7A H7AA 108.8 . . ?
C8A C7A H7AB 108.8 . . ?
N5A C7A H7AA 108.8 . . ?
N5A C7A H7AB 108.8 . . ?
N5A C7A C8A 113.65(18) . . ?
H7BA C7B H7BB 107.6 . . ?
C8B C7B H7BA 108.6 . . ?
C8B C7B H7BB 108.6 . . ?
N5B C7B H7BA 108.6 . . ?
N5B C7B H7BB 108.6 . . ?
N5B C7B C8B 114.47(19) . . ?
C9A C8A C7A 121.2(2) . . ?
N7A C8A C7A 118.0(2) . . ?
N7A C8A C9A 120.7(2) . . ?
C9B C8B C7B 120.6(2) . . ?
N6B C8B C7B 118.3(2) . . ?
N6B C8B C9B 121.0(2) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A C8A 119.4(2) . . ?
C10A C9A H9A 120.3 . . ?
C8B C9B H9B 120.4 . . ?
C10B C9B C8B 119.2(2) . . ?
C10B C9B H9B 120.4 . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 119.5(2) . . ?
C11A C10A H10A 120.2 . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B C9B 119.3(2) . . ?
C11B C10B H10B 120.3 . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A C10A 118.9(2) . . ?
C12A C11A H11A 120.6 . . ?
C10B C11B H11B 120.4 . . ?
C10B C11B C12B 119.2(2) . . ?
C12B C11B H11B 120.4 . . ?
C11A C12A H12A 119.3 . . ?
N7A C12A C11A 121.3(2) . . ?
N7A C12A H12A 119.3 . . ?
C11B C12B H12B 119.3 . . ?
N6B C12B C11B 121.4(2) . . ?
N6B C12B H12B 119.3 . . ?
H13A C13A H13B 108.3 . . ?
C14A C13A H13A 109.9 . . ?
C14A C13A H13B 109.9 . . ?
N5A C13A H13A 109.9 . . ?
N5A C13A H13B 109.9 . . ?
N5A C13A C14A 109.06(18) . . ?
H13C C13B H13D 108.1 . . ?
C14B C13B H13C 109.6 . . ?
C14B C13B H13D 109.6 . . ?
N5B C13B H13C 109.6 . . ?
N5B C13B H13D 109.6 . . ?
N5B C13B C14B 110.17(19) . . ?
C15A C14A C13A 123.3(2) . . ?
N6A C14A C13A 114.9(2) . . ?
N6A C14A C15A 121.8(2) . . ?
C15B C14B C13B 123.5(2) . . ?
N8B C14B C13B 114.8(2) . . ?
N8B C14B C15B 121.7(2) . . ?
C14A C15A H15A 120.7 . . ?
C14A C15A C16A 118.6(2) . . ?
C16A C15A H15A 120.7 . . ?
C14B C15B H15B 120.8 . . ?
C16B C15B C14B 118.5(2) . . ?
C16B C15B H15B 120.8 . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A C15A 119.5(2) . . ?
C17A C16A H16A 120.2 . . ?
C15B C16B H16B 120.1 . . ?
C17B C16B C15B 119.8(3) . . ?
C17B C16B H16B 120.1 . . ?
C16A C17A H17A 120.7 . . ?
C18A C17A C16A 118.7(2) . . ?
C18A C17A H17A 120.7 . . ?
C16B C17B H17B 120.6 . . ?
C16B C17B C18B 118.7(3) . . ?
C18B C17B H17B 120.6 . . ?
C17A C18A H18A 118.9 . . ?
N6A C18A C17A 122.1(2) . . ?
N6A C18A H18A 118.9 . . ?
C17B C18B H18B 119.1 . . ?
N8B C18B C17B 121.8(2) . . ?
N8B C18B H18B 119.1 . . ?
H19A C19A H19B 108.3 . . ?
C20A C19A H19A 109.9 . . ?
C20A C19A H19B 109.9 . . ?
N1A C19A H19A 109.9 . . ?
N1A C19A H19B 109.9 . . ?
N1A C19A C20A 109.03(17) . . ?
H19C C19B H19D 108.3 . . ?
C20B C19B H19C 109.9 . . ?
C20B C19B H19D 109.9 . . ?
N1B C19B H19C 109.9 . . ?
N1B C19B H19D 109.9 . . ?
N1B C19B C20B 108.95(18) . . ?
C21A C20A C19A 124.6(2) . . ?
N2A C20A C19A 114.73(19) . . ?
N2A C20A C21A 120.6(2) . . ?
C21B C20B C19B 124.4(2) . . ?
N2B C20B C19B 114.8(2) . . ?
N2B C20B C21B 120.7(2) . . ?
C20A C21A H21A 120.5 . . ?
C22A C21A C20A 119.0(2) . . ?
C22A C21A H21A 120.5 . . ?
C20B C21B H21B 120.7 . . ?
C20B C21B C22B 118.5(2) . . ?
C22B C21B H21B 120.7 . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A C21A 119.3(2) . . ?
C23A C22A H22A 120.3 . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B C21B 119.9(3) . . ?
C23B C22B H22B 120.1 . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A C22A 119.4(2) . . ?
C24A C23A H23A 120.3 . . ?
C22B C23B H23B 120.5 . . ?
C24B C23B C22B 118.9(2) . . ?
C24B C23B H23B 120.5 . . ?
C23A C24A H24A 119.5 . . ?
N2A C24A C23A 121.1(2) . . ?
N2A C24A H24A 119.5 . . ?
C23B C24B H24B 119.6 . . ?
N2B C24B C23B 120.9(2) . . ?
N2B C24B H24B 119.6 . . ?
H25A C25A H25B 107.8 . . ?
C26A C25A H25A 109.1 . . ?
C26A C25A H25B 109.1 . . ?
N1A C25A H25A 109.1 . . ?
N1A C25A H25B 109.1 . . ?
N1A C25A C26A 112.56(18) . . ?
H25C C25B H25D 107.8 . . ?
C26B C25B H25C 109.1 . . ?
C26B C25B H25D 109.1 . . ?
N1B C25B H25C 109.1 . . ?
N1B C25B H25D 109.1 . . ?
N1B C25B C26B 112.46(18) . . ?
C27A C26A C25A 122.0(2) . . ?
N3A C26A C25A 116.3(2) . . ?
N3A C26A C27A 121.4(2) . . ?
C27B C26B C25B 121.4(2) . . ?
N3B C26B C25B 117.3(2) . . ?
N3B C26B C27B 121.3(2) . . ?
C26A C27A H27A 120.6 . . ?
C26A C27A C28A 118.7(2) . . ?
C28A C27A H27A 120.6 . . ?
C26B C27B H27B 120.6 . . ?
C28B C27B C26B 118.7(2) . . ?
C28B C27B H27B 120.6 . . ?
C27A C28A H28A 120.2 . . ?
C27A C28A C29A 119.6(2) . . ?
C29A C28A H28A 120.2 . . ?
C27B C28B H28B 120.1 . . ?
C27B C28B C29B 119.7(2) . . ?
C29B C28B H28B 120.1 . . ?
C28A C29A H29A 120.6 . . ?
C30A C29A C28A 118.7(2) . . ?
C30A C29A H29A 120.6 . . ?
C28B C29B H29B 120.5 . . ?
C30B C29B C28B 119.0(2) . . ?
C30B C29B H29B 120.5 . . ?
C29A C30A H30A 119.4 . . ?
N3A C30A C29A 121.3(2) . . ?
N3A C30A H30A 119.4 . . ?
C29B C30B H30B 119.5 . . ?
N3B C30B C29B 121.0(2) . . ?
N3B C30B H30B 119.5 . . ?
H31A C31A H31B 108.4 . . ?
C32A C31A H31A 110.1 . . ?
C32A C31A H31B 110.1 . . ?
N1A C31A H31A 110.1 . . ?
N1A C31A H31B 110.1 . . ?
N1A C31A C32A 108.06(17) . . ?
H31C C31B H31D 108.4 . . ?
C32B C31B H31C 110.1 . . ?
C32B C31B H31D 110.1 . . ?
N1B C31B H31C 110.1 . . ?
N1B C31B H31D 110.1 . . ?
N1B C31B C32B 108.06(18) . . ?
C33A C32A C31A 124.0(2) . . ?
N4A C32A C31A 114.6(2) . . ?
N4A C32A C33A 121.4(2) . . ?
C33B C32B C31B 124.7(2) . . ?
N4B C32B C31B 114.5(2) . . ?
N4B C32B C33B 120.8(2) . . ?
C32A C33A H33A 120.6 . . ?
C32A C33A C34A 118.7(2) . . ?
C34A C33A H33A 120.6 . . ?
C32B C33B H33B 120.5 . . ?
C32B C33B C34B 118.9(2) . . ?
C34B C33B H33B 120.5 . . ?
C33A C34A H34A 120.3 . . ?
C35A C34A C33A 119.5(2) . . ?
C35A C34A H34A 120.3 . . ?
C33B C34B H34B 120.2 . . ?
C33B C34B C35B 119.7(2) . . ?
C35B C34B H34B 120.2 . . ?
C34A C35A H35A 120.3 . . ?
C36A C35A C34A 119.4(2) . . ?
C36A C35A H35A 120.3 . . ?
C34B C35B H35B 120.4 . . ?
C36B C35B C34B 119.2(2) . . ?
C36B C35B H35B 120.4 . . ?
C35A C36A H36A 119.4 . . ?
N4A C36A C35A 121.1(2) . . ?
N4A C36A H36A 119.4 . . ?
C35B C36B H36B 119.5 . . ?
N4B C36B C35B 121.0(2) . . ?
N4B C36B H36B 119.5 . . ?
N101 C101 C102 179.0(4) . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10D 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C19A N1A C25A 112.72(17) . . ?
C19A N1A C31A 112.34(17) . . ?
C19A N1A Mn1A 105.41(13) . . ?
C25A N1A Mn1A 110.07(13) . . ?
C31A N1A C25A 111.06(17) . . ?
C31A N1A Mn1A 104.76(13) . . ?
C19B N1B C25B 113.06(19) . . ?
C19B N1B C31B 112.45(17) . . ?
C19B N1B Mn1B 104.82(13) . . ?
C25B N1B Mn1B 110.32(13) . . ?
C31B N1B C25B 110.90(18) . . ?
C31B N1B Mn1B 104.77(14) . . ?
C20A N2A Mn1A 114.03(15) . . ?
C24A N2A C20A 120.6(2) . . ?
C24A N2A Mn1A 125.16(15) . . ?
C20B N2B Mn1B 113.87(16) . . ?
C24B N2B C20B 121.0(2) . . ?
C24B N2B Mn1B 125.11(17) . . ?
C26A N3A C30A 120.1(2) . . ?
C26A N3A Mn1A 115.26(15) . . ?
C30A N3A Mn1A 124.20(16) . . ?
C26B N3B C30B 120.3(2) . . ?
C26B N3B Mn1B 114.42(15) . . ?
C30B N3B Mn1B 124.47(16) . . ?
C32A N4A Mn1A 114.01(15) . . ?
C36A N4A C32A 119.9(2) . . ?
C36A N4A Mn1A 126.12(16) . . ?
C32B N4B Mn1B 114.09(16) . . ?
C36B N4B C32B 120.3(2) . . ?
C36B N4B Mn1B 125.58(16) . . ?
C1A N5A C7A 112.20(18) . . ?
C1A N5A C13A 110.64(17) . . ?
C1A N5A Mn2A 107.54(13) . . ?
C7A N5A Mn2A 109.28(13) . . ?
C13A N5A C7A 110.53(18) . . ?
C13A N5A Mn2A 106.44(13) . . ?
C1B N5B C7B 112.49(19) . . ?
C1B N5B Mn2B 106.76(14) . . ?
C7B N5B Mn2B 108.91(14) . . ?
C13B N5B C1B 110.57(18) . . ?
C13B N5B C7B 110.83(19) . . ?
C13B N5B Mn2B 107.03(14) . . ?
C14A N6A Mn2A 112.85(15) . . ?
C18A N6A C14A 119.2(2) . . ?
C18A N6A Mn2A 127.92(16) . . ?
C8B N6B Mn2B 114.24(15) . . ?
C12B N6B C8B 119.8(2) . . ?
C12B N6B Mn2B 125.82(17) . . ?
C8A N7A C12A 120.2(2) . . ?
C8A N7A Mn2A 114.72(15) . . ?
C12A N7A Mn2A 124.99(16) . . ?
C2B1 N7B1 C6B1 119.1(3) . . ?
C2B1 N7B1 Mn2B 112.18(17) . . ?
C6B1 N7B1 Mn2B 128.7(2) . . ?
N7B1 C2B1 C1B 115.1(2) . . ?
N7B1 C2B1 C3B1 122.1(3) . . ?
C3B1 C2B1 C1B 122.7(2) . . ?
C2B1 C3B1 H3B1 120.9 . . ?
C2B1 C3B1 C4B1 118.3(3) . . ?
C4B1 C3B1 H3B1 120.9 . . ?
C3B1 C4B1 H4B1 120.1 . . ?
C5B1 C4B1 C3B1 119.9(3) . . ?
C5B1 C4B1 H4B1 120.1 . . ?
C4B1 C5B1 H5B1 120.5 . . ?
C4B1 C5B1 C6B1 119.1(3) . . ?
C6B1 C5B1 H5B1 120.5 . . ?
N7B1 C6B1 C5B1 121.5(3) . . ?
N7B1 C6B1 H6B1 119.3 . . ?
C5B1 C6B1 H6B1 119.3 . . ?
C2A N8A Mn2A 113.21(15) . . ?
C6A N8A C2A 119.4(2) . . ?
C6A N8A Mn2A 127.06(16) . . ?
C14B N8B Mn2B 112.95(16) . . ?
C18B N8B C14B 119.5(2) . . ?
C18B N8B Mn2B 127.46(16) . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
N92 C94 C93 177.0(4) . . ?
Mn1A O1A Mn2A 93.31(7) . . ?
Mn1B O1B Mn2B 92.84(7) . . ?
Mn1A O2A Mn2A 93.00(7) . . ?
Mn1B O2B Mn2B 93.08(7) . . ?
F1A P1A F2A 90.1(7) . . ?
F1A P1A F3A 89.5(7) . . ?
F1A P1A F5A 91.0(7) . . ?
F1A P1A F6A 179.3(10) . . ?
F2A P1A F3A 89.4(5) . . ?
F4A P1A F1A 90.6(7) . . ?
F4A P1A F2A 179.3(7) . . ?
F4A P1A F3A 90.6(5) . . ?
F4A P1A F5A 90.1(5) . . ?
F4A P1A F6A 89.0(8) . . ?
F5A P1A F2A 89.9(6) . . ?
F5A P1A F3A 179.1(7) . . ?
F6A P1A F2A 90.3(8) . . ?
F6A P1A F3A 89.8(8) . . ?
F6A P1A F5A 89.6(8) . . ?
F1B P1B F2B 88.5(12) . . ?
F1B P1B F3B 90.7(12) . . ?
F1B P1B F5B 89.9(12) . . ?
F1B P1B F6B 177.7(15) . . ?
F3B P1B F2B 88.8(9) . . ?
F4B P1B F1B 91.8(12) . . ?
F4B P1B F2B 178.5(10) . . ?
F4B P1B F3B 89.7(9) . . ?
F4B P1B F5B 91.1(9) . . ?
F4B P1B F6B 90.3(12) . . ?
F5B P1B F2B 90.4(9) . . ?
F5B P1B F3B 179.0(12) . . ?
F5B P1B F6B 88.9(12) . . ?
F6B P1B F2B 89.5(12) . . ?
F6B P1B F3B 90.5(12) . . ?
F1C P1C F2C 89.7(7) . . ?
F1C P1C F3C 90.1(8) . . ?
F1C P1C F5C 88.4(9) . . ?
F1C P1C F6C 178.9(11) . . ?
F3C P1C F2C 90.0(6) . . ?
F4C P1C F1C 88.7(8) . . ?
F4C P1C F2C 178.4(8) . . ?
F4C P1C F3C 89.7(5) . . ?
F4C P1C F5C 91.1(7) . . ?
F4C P1C F6C 91.6(9) . . ?
F5C P1C F2C 89.2(7) . . ?
F5C P1C F3C 178.3(9) . . ?
F6C P1C F2C 90.0(9) . . ?
F6C P1C F3C 91.0(9) . . ?
F6C P1C F5C 90.5(9) . . ?
F13A P3A F16A 88.5(8) . . ?
F14A P3A F13A 89.6(8) . . ?
F14A P3A F15A 177.3(8) . . ?
F14A P3A F16A 88.8(7) . . ?
F15A P3A F13A 89.1(7) . . ?
F15A P3A F16A 88.7(6) . . ?
F17A P3A F13A 178.5(9) . . ?
F17A P3A F14A 91.7(8) . . ?
F17A P3A F15A 89.5(7) . . ?
F17A P3A F16A 90.8(7) . . ?
F18A P3A F13A 90.6(8) . . ?
F18A P3A F14A 91.3(7) . . ?
F18A P3A F15A 91.1(7) . . ?
F18A P3A F16A 179.0(8) . . ?
F18A P3A F17A 90.1(6) . . ?
F13B P3B F16B 87.9(10) . . ?
F14B P3B F13B 90.5(11) . . ?
F14B P3B F15B 179.4(11) . . ?
F14B P3B F16B 90.8(9) . . ?
F15B P3B F13B 89.7(11) . . ?
F15B P3B F16B 89.7(9) . . ?
F17B P3B F13B 177.6(10) . . ?
F17B P3B F14B 89.4(10) . . ?
F17B P3B F15B 90.4(9) . . ?
F17B P3B F16B 89.7(7) . . ?
F18B P3B F13B 90.8(10) . . ?
F18B P3B F14B 90.6(10) . . ?
F18B P3B F15B 88.8(9) . . ?
F18B P3B F16B 178.1(10) . . ?
F18B P3B F17B 91.6(7) . . ?
F13C P3C F16C 88.2(10) . . ?
F14C P3C F13C 90.4(10) . . ?
F14C P3C F15C 178.9(12) . . ?
F14C P3C F16C 89.4(10) . . ?
F15C P3C F13C 89.3(11) . . ?
F15C P3C F16C 89.5(10) . . ?
F17C P3C F13C 177.9(12) . . ?
F17C P3C F14C 89.1(10) . . ?
F17C P3C F15C 91.2(10) . . ?
F17C P3C F16C 89.7(9) . . ?
F18C P3C F13C 89.5(10) . . ?
F18C P3C F14C 91.0(10) . . ?
F18C P3C F15C 90.0(10) . . ?
F18C P3C F16C 177.7(11) . . ?
F18C P3C F17C 92.5(9) . . ?
F19 P4 F21 90.37(9) . . ?
F19 P4 F22 89.67(9) . . ?
F19 P4 F23 89.63(9) . . ?
F19 P4 F24 179.41(10) . . ?
F20 P4 F19 90.50(9) . . ?
F20 P4 F21 90.49(9) . . ?
F20 P4 F22 90.01(8) . . ?
F20 P4 F23 179.55(9) . . ?
F20 P4 F24 89.95(9) . . ?
F21 P4 F22 179.50(10) . . ?
F21 P4 F23 89.94(8) . . ?
F21 P4 F24 90.01(9) . . ?
F22 P4 F23 89.56(8) . . ?
F24 P4 F22 89.95(8) . . ?
F24 P4 F23 89.92(9) . . ?
F25 P5 F26 90.38(10) . . ?
F25 P5 F27 89.61(9) . . ?
F25 P5 F28 90.52(10) . . ?
F25 P5 F29 90.36(10) . . ?
F25 P5 F30 179.77(11) . . ?
F26 P5 F27 89.64(9) . . ?
F26 P5 F28 90.93(10) . . ?
F26 P5 F29 178.93(11) . . ?
F26 P5 F30 89.61(9) . . ?
F27 P5 F29 89.59(8) . . ?
F28 P5 F27 179.41(10) . . ?
F28 P5 F29 89.83(9) . . ?
F30 P5 F27 90.16(9) . . ?
F30 P5 F28 89.71(10) . . ?
F30 P5 F29 89.64(9) . . ?
F7 P2 F8 89.58(10) . . ?
F7 P2 F9 89.63(12) . . ?
F7 P2 F10 91.02(10) . . ?
F7 P2 F12 179.05(12) . . ?
F8 P2 F12 89.65(10) . . ?
F9 P2 F8 88.74(11) . . ?
F9 P2 F12 89.79(11) . . ?
F10 P2 F8 178.73(13) . . ?
F10 P2 F9 90.14(13) . . ?
F10 P2 F12 89.74(11) . . ?
F11 P2 F7 91.27(12) . . ?
F11 P2 F8 90.79(12) . . ?
F11 P2 F9 178.98(12) . . ?
F11 P2 F10 90.32(13) . . ?
F11 P2 F12 89.29(11) . . ?
F32 P6 F31 89.97(9) . . ?
F32 P6 F33 178.38(11) . . ?
F32 P6 F35 89.70(9) . . ?
F32 P6 F36 90.74(10) . . ?
F33 P6 F31 89.69(10) . . ?
F34 P6 F31 90.17(9) . . ?
F34 P6 F32 90.91(11) . . ?
F34 P6 F33 90.67(11) . . ?
F34 P6 F35 179.28(12) . . ?
F34 P6 F36 90.91(10) . . ?
F35 P6 F31 89.45(8) . . ?
F35 P6 F33 88.72(10) . . ?
F35 P6 F36 89.48(9) . . ?
F36 P6 F31 178.71(10) . . ?
F36 P6 F33 89.57(10) . . ?
N1A Mn1A Mn2A 136.72(5) . . ?
N2A Mn1A N1A 81.06(7) . . ?
N2A Mn1A N3A 84.38(7) . . ?
N2A Mn1A Mn2A 97.70(5) . . ?
N3A Mn1A N1A 83.05(7) . . ?
N3A Mn1A Mn2A 140.15(5) . . ?
N4A Mn1A N1A 79.92(7) . . ?
N4A Mn1A N2A 160.11(7) . . ?
N4A Mn1A N3A 87.62(8) . . ?
N4A Mn1A Mn2A 100.10(5) . . ?
O1A Mn1A N1A 178.14(8) . . ?
O1A Mn1A N2A 97.43(7) . . ?
O1A Mn1A N3A 95.75(7) . . ?
O1A Mn1A N4A 101.48(7) . . ?
O1A Mn1A O2A 88.52(7) . . ?
O1A Mn1A Mn2A 44.41(5) . . ?
O2A Mn1A N1A 92.63(7) . . ?
O2A Mn1A N2A 93.56(7) . . ?
O2A Mn1A N3A 175.45(7) . . ?
O2A Mn1A N4A 93.05(8) . . ?
O2A Mn1A Mn2A 44.11(5) . . ?
N1B Mn1B Mn2B 135.17(5) . . ?
N2B Mn1B N1B 81.62(8) . . ?
N2B Mn1B N3B 83.58(8) . . ?
N2B Mn1B Mn2B 97.73(6) . . ?
N3B Mn1B N1B 83.40(8) . . ?
N3B Mn1B Mn2B 141.35(6) . . ?
N4B Mn1B N1B 80.69(8) . . ?
N4B Mn1B N2B 161.24(8) . . ?
N4B Mn1B N3B 88.23(8) . . ?
N4B Mn1B Mn2B 99.18(6) . . ?
O1B Mn1B N1B 179.71(8) . . ?
O1B Mn1B N2B 98.13(8) . . ?
O1B Mn1B N3B 96.73(7) . . ?
O1B Mn1B N4B 99.57(8) . . ?
O1B Mn1B O2B 88.58(7) . . ?
O1B Mn1B Mn2B 44.69(5) . . ?
O2B Mn1B N1B 91.28(7) . . ?
O2B Mn1B N2B 93.10(8) . . ?
O2B Mn1B N3B 174.08(8) . . ?
O2B Mn1B N4B 93.48(8) . . ?
O2B Mn1B Mn2B 43.89(5) . . ?
N5A Mn2A N6A 75.99(7) . . ?
N5A Mn2A N8A 77.40(7) . . ?
N5A Mn2A Mn1A 136.03(5) . . ?
N6A Mn2A N8A 152.26(7) . . ?
N6A Mn2A Mn1A 102.97(5) . . ?
N7A Mn2A N5A 83.18(7) . . ?
N7A Mn2A N6A 85.62(7) . . ?
N7A Mn2A N8A 83.58(7) . . ?
N7A Mn2A Mn1A 140.77(5) . . ?
N8A Mn2A Mn1A 101.55(5) . . ?
O1A Mn2A N5A 93.76(7) . . ?
O1A Mn2A N6A 95.63(7) . . ?
O1A Mn2A N7A 176.33(7) . . ?
O1A Mn2A N8A 93.78(7) . . ?
O1A Mn2A Mn1A 42.27(5) . . ?
O2A Mn2A N5A 178.74(8) . . ?
O2A Mn2A N6A 103.44(7) . . ?
O2A Mn2A N7A 97.92(7) . . ?
O2A Mn2A N8A 103.31(7) . . ?
O2A Mn2A O1A 85.16(7) . . ?
O2A Mn2A Mn1A 42.89(5) . . ?
N5B Mn2B N7B1 76.87(8) . . ?
N5B Mn2B N8B 76.29(8) . . ?
N5B Mn2B Mn1B 136.04(6) . . ?
N6B Mn2B N5B 83.65(8) . . ?
N6B Mn2B N7B1 83.57(8) . . ?
N6B Mn2B N8B 84.87(7) . . ?
N6B Mn2B Mn1B 140.31(6) . . ?
N7B1 Mn2B Mn1B 102.88(5) . . ?
N8B Mn2B N7B1 151.75(8) . . ?
N8B Mn2B Mn1B 102.47(5) . . ?
O1B Mn2B N5B 93.59(7) . . ?
O1B Mn2B N6B 176.76(8) . . ?
O1B Mn2B N7B1 94.16(7) . . ?
O1B Mn2B N8B 96.15(7) . . ?
O1B Mn2B Mn1B 42.47(5) . . ?
O2B Mn2B N5B 178.24(8) . . ?
O2B Mn2B N6B 97.30(7) . . ?
O2B Mn2B N7B1 104.69(8) . . ?
O2B Mn2B N8B 102.29(7) . . ?
O2B Mn2B O1B 85.51(7) . . ?
O2B Mn2B Mn1B 43.04(5) . . ?

_shelx_SHELXL_version_number     2014/7
_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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 1475452'
_audit_update_record             
;
2016-04-20 deposited with the CCDC.
2016-10-07 downloaded from the CCDC.
;
_audit_creation_date             2016-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            
bis(tris(2-pyridylmethyl)amine)bis(oxido)-bismanganese-tris(hexafluorophosphate)
_chemical_name_systematic        
bis(tris(2-pyridylmethyl)amine)bis(oxido)-bismanganese-tris(hexafluorophosphate)
_chemical_formula_moiety         '2(C18 H18 Mn N4 O), 3(F6 P1), C2 H3 N'
_chemical_formula_sum            'C38 H39 F18 Mn2 N9 O2 P3'
_chemical_formula_weight         1198.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2106(15)
_cell_length_b                   12.3868(19)
_cell_length_c                   19.944(3)
_cell_angle_alpha                85.445(7)
_cell_angle_beta                 86.987(7)
_cell_angle_gamma                66.838(7)
_cell_volume                     2311.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1144 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.9209. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82416
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.737
_diffrn_reflns_theta_min         1.024
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10645
_reflns_number_total             14279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         14279
_refine_ls_number_restraints     782
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+1.1887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1 \\sim N1-C1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C1B \\sim N2B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim
C1 \\sim N2 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma
of 0.03 and sigma for terminal atoms of 0.06
4. Rigid body (RIGU) restrains
 N1, C1B, N2B, C2B, C3B, C4B, C5B, C6B, C1, N2, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F1, F2, F3, F4, F5, F6, P1B, F1B, F2B, F3B, F4B, F5B, F6B, P7, F7, F8, F9,
  F10, F11, F12, P7B, F7B, F8B, F13, F14, F15, F16, P13, F17, F18, F19, F1A,
 F1C, F1D, P2, F1E, F1F, F1G, F1H, F1I, F1J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N101, C101, C102, N102, C103, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C1, N2, C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, N2B, C2B, C3B, C4B, C5B, C6B}
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.01, 1-3: 0.04
as
{P1B, F1B, F2B, F3B, F4B, F5B, F6B}
{P7, F7, F8, F9, F10, F11, F12} sigma for 1-2: 0.01, 1-3: 0.04
as
{P7B, F7B, F8B, F13, F14, F15, F16}
{N101, C101, C102} sigma for 1-2: 0.01, 1-3: 0.04
as
{N102, C103, C104}
6. Others
 1*[Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(N2)+Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+Sof(H4)+
 Sof(C5)+Sof(H5)+Sof(C6)+Sof(H6)+Sof(C1B)+Sof(H1BA)+Sof(H1BB)+Sof(N2B)+Sof(C2B)+
 Sof(C3B)+Sof(H3B)+Sof(C4B)+Sof(H4B)+Sof(C5B)+Sof(H5B)+Sof(C6B)+Sof(H6B)+
 Sof(P7)+Sof(F7)+Sof(F8)+Sof(F9)+Sof(F10)+Sof(F11)+Sof(F12)]+1*[Sof(P7B)+
 Sof(F7B)+Sof(F8B)+Sof(F13)+Sof(F14)+Sof(F15)+Sof(F16)]=1 with esd of 0.0001
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(N2B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=
 Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(N2)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(P7)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=
 Sof(F11)=Sof(F12)=FVAR(1)
 Sof(P7B)=Sof(F7B)=Sof(F8B)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=FVAR(2)
 Sof(N102)=Sof(C103)=Sof(C104)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(3)
 Sof(N101)=Sof(C101)=Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
 Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(4)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(P2)=Sof(F1E)=Sof(F1F)=Sof(F1G)=Sof(F1H)=Sof(F1I)=Sof(F1J)=1-FVAR(5)
 Sof(P13)=Sof(F17)=Sof(F18)=Sof(F19)=Sof(F1A)=Sof(F1C)=Sof(F1D)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1B(H1BA,H1BB), C7(H7A,H7B), C13(H13A,H13B), C19(H19A,H19B),
 C25(H25A,H25B), C31(H31A,H31B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
 C18(H18), C15(H15), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C019(H019), C29(H29), C28(H28), C27(H27), C24(H24), C23(H23), C22(H22),
 C21(H21), C35(H35), C34(H34), C33(H33), C30(H30)
7.c Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C), C104(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.50794(3) 0.48976(3) 0.06581(2) 0.02564(7) Uani 1 1 d . . . . .
N1 N 0.36893(16) 0.49057(14) 0.14636(7) 0.0261(3) Uani 1 1 d D U . . .
O1 O 0.62606(13) 0.49102(13) -0.00412(6) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.65039(17) 0.46156(15) 0.14009(7) 0.0281(3) Uani 1 1 d . . . . .
Mn2 Mn 0.07428(3) 0.98370(2) 0.55459(2) 0.02335(7) Uani 1 1 d . . . . .
C1 C 0.3278(9) 0.3912(7) 0.1340(7) 0.0279(17) Uani 0.581(3) 1 d D U P A 1
H1A H 0.2565 0.4154 0.0981 0.033 Uiso 0.581(3) 1 calc R . P A 1
H1B H 0.2853 0.3677 0.1754 0.033 Uiso 0.581(3) 1 calc R . P A 1
N2 N 0.5573(5) 0.3218(4) 0.0781(3) 0.0274(10) Uani 0.581(3) 1 d D U P A 1
C2 C 0.4609(7) 0.2890(6) 0.1127(4) 0.0281(12) Uani 0.581(3) 1 d D U P A 1
C3 C 0.4804(6) 0.1737(5) 0.1263(3) 0.0371(11) Uani 0.581(3) 1 d D U P A 1
H3 H 0.4104 0.1531 0.1509 0.044 Uiso 0.581(3) 1 calc R . P A 1
C4 C 0.6059(5) 0.0872(5) 0.1028(3) 0.0375(11) Uani 0.581(3) 1 d D U P A 1
H4 H 0.6224 0.0062 0.1104 0.045 Uiso 0.581(3) 1 calc R . P A 1
C5 C 0.7069(4) 0.1217(5) 0.0679(2) 0.0358(9) Uani 0.581(3) 1 d D U P A 1
H5 H 0.7939 0.0641 0.0523 0.043 Uiso 0.581(3) 1 calc R . P A 1
C6 C 0.6802(4) 0.2382(4) 0.0565(2) 0.0308(9) Uani 0.581(3) 1 d D U P A 1
H6 H 0.7493 0.2611 0.0329 0.037 Uiso 0.581(3) 1 calc R . P A 1
C1B C 0.3241(15) 0.3890(10) 0.1441(10) 0.034(3) Uani 0.419(3) 1 d D U P A 2
H1BA H 0.2531 0.4065 0.1086 0.041 Uiso 0.419(3) 1 calc R . P A 2
H1BB H 0.2789 0.3776 0.1878 0.041 Uiso 0.419(3) 1 calc R . P A 2
N2B N 0.5569(10) 0.2888(6) 0.0913(4) 0.0362(17) Uani 0.419(3) 1 d D U P A 2
C2B C 0.4517(13) 0.2773(9) 0.1298(5) 0.039(2) Uani 0.419(3) 1 d D U P A 2
C3B C 0.4565(11) 0.1666(7) 0.1511(4) 0.0509(19) Uani 0.419(3) 1 d D U P A 2
H3B H 0.3816 0.1579 0.1783 0.061 Uiso 0.419(3) 1 calc R . P A 2
C4B C 0.5728(10) 0.0688(6) 0.1318(4) 0.0550(18) Uani 0.419(3) 1 d D U P A 2
H4B H 0.5772 -0.0079 0.1452 0.066 Uiso 0.419(3) 1 calc R . P A 2
C5B C 0.6804(11) 0.0818(6) 0.0938(4) 0.0495(18) Uani 0.419(3) 1 d D U P A 2
H5B H 0.7603 0.0148 0.0807 0.059 Uiso 0.419(3) 1 calc R . P A 2
C6B C 0.6724(8) 0.1927(6) 0.0747(3) 0.0431(16) Uani 0.419(3) 1 d D U P A 2
H6B H 0.7490 0.2024 0.0495 0.052 Uiso 0.419(3) 1 calc R . P A 2
O2 O -0.09927(15) 0.98982(12) 0.53511(6) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.42615(17) 0.66724(15) 0.08885(8) 0.0282(3) Uani 1 1 d . . . . .
C18 C 0.4846(2) 0.74538(19) 0.07102(10) 0.0339(4) Uani 1 1 d . . . . .
H18 H 0.5755 0.7196 0.0490 0.041 Uiso 1 1 calc R . . . .
N5 N 0.27671(16) 0.97444(14) 0.57707(7) 0.0242(3) Uani 1 1 d . . . . .
C15 C 0.2267(2) 0.8171(2) 0.13781(11) 0.0401(5) Uani 1 1 d . . . . .
H15 H 0.1381 0.8406 0.1619 0.048 Uiso 1 1 calc R . . . .
N6 N 0.19498(15) 0.80074(14) 0.55304(7) 0.0232(3) Uani 1 1 d . . . . .
C7 C 0.4424(2) 0.47968(19) 0.21131(9) 0.0306(4) Uani 1 1 d . . . . .
H7A H 0.3968 0.5545 0.2338 0.037 Uiso 1 1 calc R . . . .
H7B H 0.4289 0.4170 0.2412 0.037 Uiso 1 1 calc R . . . .
N7 N 0.06143(17) 0.94830(13) 0.65566(7) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.5989(2) 0.45178(16) 0.20249(8) 0.0263(4) Uani 1 1 d . . . . .
N8 N 0.03054(17) 1.15804(15) 0.57737(8) 0.0280(3) Uani 1 1 d . . . . .
C9 C 0.6868(2) 0.42134(19) 0.25741(10) 0.0372(5) Uani 1 1 d . . . . .
H9 H 0.6495 0.4148 0.3015 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8283(2) 0.4008(2) 0.24747(11) 0.0468(6) Uani 1 1 d . . . . .
H10 H 0.8899 0.3794 0.2847 0.056 Uiso 1 1 calc R . . . .
C11 C 0.8809(2) 0.4113(2) 0.18309(11) 0.0406(5) Uani 1 1 d . . . . .
H11 H 0.9787 0.3972 0.1755 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7886(2) 0.44261(19) 0.12983(10) 0.0326(4) Uani 1 1 d . . . . .
H12 H 0.8235 0.4508 0.0854 0.039 Uiso 1 1 calc R . . . .
C13 C 0.2453(2) 0.60570(18) 0.13874(9) 0.0305(4) Uani 1 1 d . . . . .
H13A H 0.1875 0.6208 0.1810 0.037 Uiso 1 1 calc R . . . .
H13B H 0.1842 0.6042 0.1022 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2998(2) 0.70132(18) 0.12240(9) 0.0302(4) Uani 1 1 d . . . . .
C16 C 0.2856(3) 0.8980(2) 0.11727(13) 0.0468(6) Uani 1 1 d . . . . .
H16 H 0.2361 0.9785 0.1261 0.056 Uiso 1 1 calc R . . . .
C17 C 0.4162(3) 0.8616(2) 0.08395(12) 0.0421(5) Uani 1 1 d . . . . .
H17 H 0.4581 0.9163 0.0702 0.050 Uiso 1 1 calc R . . . .
C019 C 0.1358(2) 1.29812(18) 0.57965(11) 0.0334(4) Uani 1 1 d . . . . .
H019 H 0.2171 1.3174 0.5736 0.040 Uiso 1 1 calc R . . . .
C19 C 0.38079(19) 0.87405(17) 0.54173(9) 0.0261(4) Uani 1 1 d . . . . .
H19A H 0.4768 0.8516 0.5601 0.031 Uiso 1 1 calc R . . . .
H19B H 0.3850 0.8970 0.4932 0.031 Uiso 1 1 calc R . . . .
C29 C -0.0467(2) 0.90086(18) 0.75604(9) 0.0329(4) Uani 1 1 d . . . . .
H29 H -0.1268 0.8922 0.7785 0.040 Uiso 1 1 calc R . . . .
C28 C 0.0754(3) 0.8810(2) 0.79072(10) 0.0409(5) Uani 1 1 d . . . . .
H28 H 0.0802 0.8580 0.8374 0.049 Uiso 1 1 calc R . . . .
C27 C 0.1901(2) 0.8948(2) 0.75734(10) 0.0406(5) Uani 1 1 d . . . . .
H27 H 0.2751 0.8801 0.7805 0.049 Uiso 1 1 calc R . . . .
C26 C 0.1794(2) 0.93069(17) 0.68934(9) 0.0285(4) Uani 1 1 d . . . . .
C25 C 0.2948(2) 0.95949(19) 0.65200(8) 0.0300(4) Uani 1 1 d . . . . .
H25A H 0.2950 1.0330 0.6681 0.036 Uiso 1 1 calc R . . . .
H25B H 0.3883 0.8957 0.6623 0.036 Uiso 1 1 calc R . . . .
C24 C 0.1430(2) 0.7166(2) 0.55953(9) 0.0331(4) Uani 1 1 d . . . . .
H24 H 0.0428 0.7383 0.5614 0.040 Uiso 1 1 calc R . . . .
C23 C 0.2315(3) 0.5997(2) 0.56351(10) 0.0436(6) Uani 1 1 d . . . . .
H23 H 0.1930 0.5409 0.5679 0.052 Uiso 1 1 calc R . . . .
C22 C 0.3773(3) 0.56817(19) 0.56106(10) 0.0414(5) Uani 1 1 d . . . . .
H22 H 0.4401 0.4876 0.5637 0.050 Uiso 1 1 calc R . . . .
C21 C 0.4308(2) 0.65534(18) 0.55470(9) 0.0331(4) Uani 1 1 d . . . . .
H21 H 0.5307 0.6356 0.5530 0.040 Uiso 1 1 calc R . . . .
C20 C 0.33661(18) 0.77133(16) 0.55085(8) 0.0238(3) Uani 1 1 d . . . . .
C35 C -0.0946(2) 1.2382(2) 0.59710(10) 0.0333(4) Uani 1 1 d . . . . .
H35 H -0.1742 1.2166 0.6038 0.040 Uiso 1 1 calc R . . . .
C34 C -0.1112(2) 1.3509(2) 0.60790(11) 0.0382(5) Uani 1 1 d . . . . .
H34 H -0.2011 1.4068 0.6217 0.046 Uiso 1 1 calc R . . . .
C33 C 0.0053(2) 1.3819(2) 0.59839(12) 0.0397(5) Uani 1 1 d . . . . .
H33 H -0.0045 1.4599 0.6047 0.048 Uiso 1 1 calc R . . . .
C32 C 0.1457(2) 1.18653(18) 0.56992(9) 0.0274(4) Uani 1 1 d . . . . .
C31 C 0.2817(2) 1.08824(17) 0.54975(9) 0.0276(4) Uani 1 1 d . . . . .
H31A H 0.2922 1.0892 0.5001 0.033 Uiso 1 1 calc R . . . .
H31B H 0.3644 1.0983 0.5679 0.033 Uiso 1 1 calc R . . . .
C30 C -0.0498(2) 0.93352(16) 0.68793(9) 0.0269(4) Uani 1 1 d . . . . .
H30 H -0.1323 0.9457 0.6635 0.032 Uiso 1 1 calc R . . . .
P1 P -0.2440(5) 0.6987(6) 0.66068(16) 0.0343(7) Uani 0.60(2) 1 d D U P B 1
F1 F -0.4049(7) 0.7214(8) 0.6782(5) 0.059(2) Uani 0.60(2) 1 d D U P B 1
F2 F -0.1983(6) 0.5722(6) 0.7004(3) 0.0359(11) Uani 0.60(2) 1 d D U P B 1
F3 F -0.2576(7) 0.6438(8) 0.5932(3) 0.0452(12) Uani 0.60(2) 1 d D U P B 1
F4 F -0.0800(6) 0.6655(11) 0.6389(3) 0.0573(19) Uani 0.60(2) 1 d D U P B 1
F5 F -0.2879(11) 0.8215(7) 0.6194(4) 0.0580(16) Uani 0.60(2) 1 d D U P B 1
F6 F -0.2227(12) 0.7504(9) 0.7274(4) 0.0674(19) Uani 0.60(2) 1 d D U P B 1
P1B P -0.2610(6) 0.7209(7) 0.6592(3) 0.0390(11) Uani 0.40(2) 1 d D U P B 2
F1B F -0.4173(8) 0.7263(9) 0.6777(5) 0.0303(18) Uani 0.40(2) 1 d D U P B 2
F2B F -0.1985(14) 0.5919(10) 0.6989(7) 0.060(3) Uani 0.40(2) 1 d D U P B 2
F3B F -0.2531(14) 0.6653(13) 0.5906(5) 0.071(3) Uani 0.40(2) 1 d D U P B 2
F4B F -0.1020(6) 0.7153(9) 0.6519(3) 0.0409(14) Uani 0.40(2) 1 d D U P B 2
F5B F -0.3254(9) 0.8509(8) 0.6286(5) 0.0396(15) Uani 0.40(2) 1 d D U P B 2
F6B F -0.2669(10) 0.7740(11) 0.7314(4) 0.0474(17) Uani 0.40(2) 1 d D U P B 2
P7 P 0.4956(5) 0.7471(4) 0.32201(17) 0.0330(6) Uani 0.581(3) 1 d D U P A 1
F7 F 0.4822(6) 0.7661(7) 0.4015(2) 0.0604(15) Uani 0.581(3) 1 d D U P A 1
F8 F 0.4198(8) 0.6555(6) 0.3339(2) 0.0427(11) Uani 0.581(3) 1 d D U P A 1
F9 F 0.6465(9) 0.6412(10) 0.3362(7) 0.0360(18) Uani 0.581(3) 1 d D U P A 1
F10 F 0.5119(4) 0.7235(5) 0.24389(19) 0.0440(9) Uani 0.581(3) 1 d D U P A 1
F11 F 0.3461(4) 0.8508(4) 0.3112(2) 0.0603(11) Uani 0.581(3) 1 d D U P A 1
F12 F 0.5756(14) 0.8354(10) 0.3094(6) 0.049(2) Uani 0.581(3) 1 d D U P A 1
P7B P 0.4909(6) 0.7485(5) 0.3373(2) 0.0313(8) Uani 0.419(3) 1 d D U P C 2
F7B F 0.5202(8) 0.7472(8) 0.4155(3) 0.0441(13) Uani 0.419(3) 1 d D U P C 2
F8B F 0.4151(10) 0.6581(7) 0.3560(3) 0.0398(14) Uani 0.419(3) 1 d D U P C 2
F13 F 0.6418(12) 0.6401(13) 0.3291(10) 0.032(2) Uani 0.419(3) 1 d D U P C 2
F14 F 0.4662(7) 0.7469(7) 0.2597(3) 0.0570(16) Uani 0.419(3) 1 d D U P C 2
F15 F 0.3433(6) 0.8553(5) 0.3460(3) 0.0620(16) Uani 0.419(3) 1 d D U P C 2
F16 F 0.5687(17) 0.8380(13) 0.3220(8) 0.041(2) Uani 0.419(3) 1 d D U P C 2
P13 P 1.1202(3) 0.2200(4) 0.00895(17) 0.0356(6) Uani 0.840(10) 1 d . U P D 1
F17 F 1.1749(3) 0.3167(2) -0.0244(3) 0.0685(10) Uani 0.840(10) 1 d . U P D 1
F18 F 1.1294(4) 0.2592(5) 0.0818(2) 0.0812(14) Uani 0.840(10) 1 d . U P D 1
F19 F 1.2802(7) 0.1281(7) 0.0153(3) 0.0525(10) Uani 0.840(10) 1 d . U P D 1
F1A F 1.0603(4) 0.1277(4) 0.0402(2) 0.0813(11) Uani 0.840(10) 1 d . U P D 1
F1C F 1.1066(3) 0.1819(3) -0.06480(11) 0.0560(8) Uani 0.840(10) 1 d . U P D 1
F1D F 0.9610(6) 0.3138(5) 0.0019(3) 0.0793(15) Uani 0.840(10) 1 d . U P D 1
P2 P 1.1134(15) 0.2359(19) 0.0035(9) 0.027(2) Uani 0.160(10) 1 d . U P D 2
F1E F 1.1776(16) 0.3278(13) 0.0101(10) 0.056(3) Uani 0.160(10) 1 d . U P D 2
F1F F 1.103(2) 0.2291(17) 0.0848(8) 0.049(4) Uani 0.160(10) 1 d . U P D 2
F1G F 1.272(3) 0.132(3) -0.0008(14) 0.045(4) Uani 0.160(10) 1 d . U P D 2
F1H F 1.0758(18) 0.1170(13) 0.0130(12) 0.057(4) Uani 0.160(10) 1 d . U P D 2
F1I F 1.146(2) 0.2209(18) -0.0696(6) 0.063(4) Uani 0.160(10) 1 d . U P D 2
F1J F 0.955(2) 0.3215(17) 0.0011(7) 0.027(3) Uani 0.160(10) 1 d . U P D 2
N101 N 0.0554(14) 1.1974(12) 0.7527(8) 0.056(2) Uani 0.519(14) 1 d D U P E 1
C101 C 0.130(2) 1.2281(15) 0.7784(8) 0.043(2) Uani 0.519(14) 1 d D U P E 1
C102 C 0.2293(14) 1.2673(11) 0.8076(3) 0.068(3) Uani 0.519(14) 1 d D U P E 1
H10A H 0.2382 1.3321 0.7788 0.102 Uiso 0.519(14) 1 calc GR . P E 1
H10B H 0.3226 1.2019 0.8112 0.102 Uiso 0.519(14) 1 calc GR . P E 1
H10C H 0.1943 1.2945 0.8524 0.102 Uiso 0.519(14) 1 calc GR . P E 1
N102 N 0.0686(18) 1.1632(12) 0.7491(10) 0.053(3) Uani 0.481(14) 1 d D U P E 2
C103 C 0.101(2) 1.2346(13) 0.7654(9) 0.043(3) Uani 0.481(14) 1 d D U P E 2
C104 C 0.1349(12) 1.3296(8) 0.7875(5) 0.061(3) Uani 0.481(14) 1 d D U P E 2
H10D H 0.2379 1.3086 0.7832 0.092 Uiso 0.481(14) 1 calc GR . P E 2
H10E H 0.1043 1.3424 0.8347 0.092 Uiso 0.481(14) 1 calc GR . P E 2
H10F H 0.0851 1.4018 0.7597 0.092 Uiso 0.481(14) 1 calc GR . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn1 2.6246(6) 2_665 ?
Mn1 N1 2.0849(15) . ?
Mn1 O1 1.7985(13) . ?
Mn1 O1 1.8212(12) 2_665 ?
Mn1 N3 2.0437(15) . ?
Mn1 N2 1.936(5) . ?
Mn1 N2B 2.357(7) . ?
Mn1 N4 2.1017(17) . ?
N1 C1 1.489(8) . ?
N1 C1B 1.503(11) . ?
N1 C7 1.501(2) . ?
N1 C13 1.490(3) . ?
O1 Mn1 1.8213(12) 2_665 ?
N3 C8 1.340(2) . ?
N3 C12 1.344(3) . ?
Mn2 Mn2 2.6327(6) 2_576 ?
Mn2 O2 1.8053(15) . ?
Mn2 O2 1.8160(12) 2_576 ?
Mn2 N5 2.0950(15) . ?
Mn2 N6 2.1132(16) . ?
Mn2 N7 2.0370(15) . ?
Mn2 N8 2.1084(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(7) . ?
N2 C2 1.346(6) . ?
N2 C6 1.351(5) . ?
C2 C3 1.369(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(7) . ?
C6 H6 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.516(11) . ?
N2B C2B 1.334(10) . ?
N2B C6B 1.354(9) . ?
C2B C3B 1.386(10) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.386(10) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.356(11) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.368(10) . ?
C6B H6B 0.9500 . ?
O2 Mn2 1.8159(12) 2_576 ?
N4 C18 1.341(3) . ?
N4 C14 1.348(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.369(3) . ?
N5 C19 1.481(2) . ?
N5 C25 1.503(2) . ?
N5 C31 1.490(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(3) . ?
C15 C16 1.384(4) . ?
N6 C24 1.339(2) . ?
N6 C20 1.344(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.501(3) . ?
N7 C26 1.343(2) . ?
N7 C30 1.344(2) . ?
C8 C9 1.385(3) . ?
N8 C35 1.336(3) . ?
N8 C32 1.353(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.502(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C019 H019 0.9500 . ?
C019 C33 1.383(3) . ?
C019 C32 1.374(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.504(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(3) . ?
C29 C30 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(3) . ?
C26 C25 1.506(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.371(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.371(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(3) . ?
C33 H33 0.9500 . ?
C32 C31 1.504(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C30 H30 0.9500 . ?
P1 F1 1.578(5) . ?
P1 F2 1.602(4) . ?
P1 F3 1.591(4) . ?
P1 F4 1.604(4) . ?
P1 F5 1.580(4) . ?
P1 F6 1.583(4) . ?
P1B F1B 1.595(6) . ?
P1B F2B 1.624(6) . ?
P1B F3B 1.566(6) . ?
P1B F4B 1.597(6) . ?
P1B F5B 1.565(6) . ?
P1B F6B 1.617(6) . ?
P7 F7 1.612(4) . ?
P7 F8 1.604(4) . ?
P7 F9 1.603(5) . ?
P7 F10 1.596(4) . ?
P7 F11 1.573(4) . ?
P7 F12 1.601(5) . ?
P7B F7B 1.600(6) . ?
P7B F8B 1.604(5) . ?
P7B F13 1.608(6) . ?
P7B F14 1.585(5) . ?
P7B F15 1.578(5) . ?
P7B F16 1.603(6) . ?
P13 F17 1.596(5) . ?
P13 F18 1.588(4) . ?
P13 F19 1.586(6) . ?
P13 F1A 1.570(5) . ?
P13 F1C 1.609(4) . ?
P13 F1D 1.589(7) . ?
P2 F1E 1.54(2) . ?
P2 F1F 1.62(2) . ?
P2 F1G 1.63(3) . ?
P2 F1H 1.66(2) . ?
P2 F1I 1.49(2) . ?
P2 F1J 1.55(3) . ?
N101 C101 1.131(8) . ?
C101 C102 1.452(8) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N102 C103 1.134(8) . ?
C103 C104 1.454(9) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 Mn1 135.66(4) . 2_665 ?
N1 Mn1 N2B 76.3(2) . . ?
N1 Mn1 N4 78.27(6) . . ?
O1 Mn1 Mn1 43.87(4) . 2_665 ?
O1 Mn1 Mn1 43.18(4) 2_665 2_665 ?
O1 Mn1 N1 179.20(7) . . ?
O1 Mn1 N1 92.48(6) 2_665 . ?
O1 Mn1 O1 87.05(6) . 2_665 ?
O1 Mn1 N3 96.97(6) . . ?
O1 Mn1 N3 175.43(6) 2_665 . ?
O1 Mn1 N2 98.94(15) . . ?
O1 Mn1 N2 92.62(19) 2_665 . ?
O1 Mn1 N2B 104.4(2) . . ?
O1 Mn1 N2B 94.4(3) 2_665 . ?
O1 Mn1 N4 101.11(7) . . ?
O1 Mn1 N4 95.18(6) 2_665 . ?
N3 Mn1 Mn1 140.80(5) . 2_665 ?
N3 Mn1 N1 83.51(6) . . ?
N3 Mn1 N2B 82.5(3) . . ?
N3 Mn1 N4 86.18(6) . . ?
N2 Mn1 Mn1 97.94(18) . 2_665 ?
N2 Mn1 N1 81.74(15) . . ?
N2 Mn1 N3 84.65(19) . . ?
N2 Mn1 N4 158.81(17) . . ?
N2B Mn1 Mn1 102.9(2) . 2_665 ?
N4 Mn1 Mn1 101.23(5) . 2_665 ?
N4 Mn1 N2B 153.2(2) . . ?
C1 N1 Mn1 103.0(4) . . ?
C1 N1 C7 115.8(6) . . ?
C1 N1 C13 111.3(4) . . ?
C1B N1 Mn1 110.0(6) . . ?
C7 N1 Mn1 109.49(11) . . ?
C7 N1 C1B 109.1(8) . . ?
C13 N1 Mn1 105.83(11) . . ?
C13 N1 C1B 111.6(6) . . ?
C13 N1 C7 110.73(14) . . ?
Mn1 O1 Mn1 92.95(6) . 2_665 ?
C8 N3 Mn1 114.36(13) . . ?
C8 N3 C12 120.34(16) . . ?
C12 N3 Mn1 125.01(12) . . ?
O2 Mn2 Mn2 43.52(4) . 2_576 ?
O2 Mn2 Mn2 43.20(5) 2_576 2_576 ?
O2 Mn2 O2 86.72(6) . 2_576 ?
O2 Mn2 N5 93.28(6) 2_576 . ?
O2 Mn2 N5 179.32(6) . . ?
O2 Mn2 N6 93.54(6) 2_576 . ?
O2 Mn2 N6 100.27(6) . . ?
O2 Mn2 N7 175.97(7) 2_576 . ?
O2 Mn2 N7 96.90(6) . . ?
O2 Mn2 N8 102.70(6) . . ?
O2 Mn2 N8 94.59(6) 2_576 . ?
N5 Mn2 Mn2 136.48(4) . 2_576 ?
N5 Mn2 N6 79.06(6) . . ?
N5 Mn2 N8 77.97(6) . . ?
N6 Mn2 Mn2 99.49(4) . 2_576 ?
N7 Mn2 Mn2 140.39(5) . 2_576 ?
N7 Mn2 N5 83.08(6) . . ?
N7 Mn2 N6 84.09(6) . . ?
N7 Mn2 N8 86.36(6) . . ?
N8 Mn2 Mn2 101.88(4) . 2_576 ?
N8 Mn2 N6 156.01(6) . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
N1 C1 C2 108.1(5) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
C2 N2 Mn1 115.7(4) . . ?
C2 N2 C6 119.1(5) . . ?
C6 N2 Mn1 125.2(4) . . ?
N2 C2 C1 113.9(6) . . ?
N2 C2 C3 122.8(5) . . ?
C3 C2 C1 123.2(5) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.1(5) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 121.3(4) . . ?
N2 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C1B H1BA 109.5 . . ?
N1 C1B H1BB 109.5 . . ?
N1 C1B C2B 110.5(9) . . ?
H1BA C1B H1BB 108.1 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B N2B Mn1 109.8(6) . . ?
C2B N2B C6B 120.5(7) . . ?
C6B N2B Mn1 129.6(6) . . ?
N2B C2B C1B 117.2(9) . . ?
N2B C2B C3B 120.4(8) . . ?
C3B C2B C1B 122.3(9) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B C2B 118.6(9) . . ?
C4B C3B H3B 120.7 . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B C3B 120.4(7) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5B 120.4 . . ?
C4B C5B C6B 119.1(7) . . ?
C6B C5B H5B 120.4 . . ?
N2B C6B C5B 120.9(8) . . ?
N2B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
Mn2 O2 Mn2 93.27(6) . 2_576 ?
C18 N4 Mn1 126.28(13) . . ?
C18 N4 C14 120.13(18) . . ?
C14 N4 Mn1 113.52(13) . . ?
N4 C18 H18 119.3 . . ?
N4 C18 C17 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C19 N5 Mn2 106.38(10) . . ?
C19 N5 C25 112.58(15) . . ?
C19 N5 C31 111.47(14) . . ?
C25 N5 Mn2 109.70(11) . . ?
C31 N5 Mn2 105.64(11) . . ?
C31 N5 C25 110.74(14) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(2) . . ?
C16 C15 H15 120.8 . . ?
C24 N6 Mn2 125.96(14) . . ?
C24 N6 C20 119.98(17) . . ?
C20 N6 Mn2 113.81(12) . . ?
N1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 N1 113.52(14) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C26 N7 Mn2 115.08(13) . . ?
C26 N7 C30 120.08(15) . . ?
C30 N7 Mn2 124.64(12) . . ?
N3 C8 C7 118.01(15) . . ?
N3 C8 C9 120.88(19) . . ?
C9 C8 C7 121.05(17) . . ?
C35 N8 Mn2 127.06(13) . . ?
C35 N8 C32 119.71(18) . . ?
C32 N8 Mn2 113.24(13) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.28(19) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.66(19) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(2) . . ?
C12 C11 H11 120.5 . . ?
N3 C12 C11 120.90(19) . . ?
N3 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N1 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
N1 C13 C14 108.94(15) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N4 C14 C15 121.1(2) . . ?
N4 C14 C13 114.85(17) . . ?
C15 C14 C13 124.04(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C33 C019 H019 120.6 . . ?
C32 C019 H019 120.6 . . ?
C32 C019 C33 118.84(19) . . ?
N5 C19 H19A 109.8 . . ?
N5 C19 H19B 109.8 . . ?
N5 C19 C20 109.49(14) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C30 C29 C28 118.6(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.85(18) . . ?
C27 C28 H28 120.1 . . ?
C28 C27 H27 120.5 . . ?
C28 C27 C26 118.90(19) . . ?
C26 C27 H27 120.5 . . ?
N7 C26 C27 121.07(19) . . ?
N7 C26 C25 117.56(16) . . ?
C27 C26 C25 121.23(17) . . ?
N5 C25 C26 112.93(14) . . ?
N5 C25 H25A 109.0 . . ?
N5 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N6 C24 H24 119.3 . . ?
N6 C24 C23 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.3(2) . . ?
C22 C23 H23 120.4 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.3(2) . . ?
C21 C22 H22 120.4 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(2) . . ?
C20 C21 H21 120.6 . . ?
N6 C20 C19 114.61(16) . . ?
N6 C20 C21 121.30(18) . . ?
C21 C20 C19 124.06(17) . . ?
N8 C35 H35 119.2 . . ?
N8 C35 C34 121.66(18) . . ?
C34 C35 H35 119.2 . . ?
C35 C34 H34 120.5 . . ?
C35 C34 C33 119.0(2) . . ?
C33 C34 H34 120.5 . . ?
C019 C33 C34 119.4(2) . . ?
C019 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
N8 C32 C019 121.34(19) . . ?
N8 C32 C31 115.02(17) . . ?
C019 C32 C31 123.64(17) . . ?
N5 C31 C32 108.57(15) . . ?
N5 C31 H31A 110.0 . . ?
N5 C31 H31B 110.0 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
N7 C30 C29 121.47(18) . . ?
N7 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
F1 P1 F2 88.9(4) . . ?
F1 P1 F3 88.7(4) . . ?
F1 P1 F4 174.6(5) . . ?
F1 P1 F5 91.5(4) . . ?
F1 P1 F6 93.8(5) . . ?
F2 P1 F4 88.7(3) . . ?
F3 P1 F2 90.4(4) . . ?
F3 P1 F4 86.5(3) . . ?
F5 P1 F2 178.2(4) . . ?
F5 P1 F3 87.9(4) . . ?
F5 P1 F4 90.7(3) . . ?
F5 P1 F6 92.8(4) . . ?
F6 P1 F2 88.8(4) . . ?
F6 P1 F3 177.4(4) . . ?
F6 P1 F4 91.0(3) . . ?
F1B P1B F2B 88.0(6) . . ?
F1B P1B F4B 171.9(6) . . ?
F1B P1B F6B 86.5(5) . . ?
F3B P1B F1B 93.6(6) . . ?
F3B P1B F2B 91.5(7) . . ?
F3B P1B F4B 93.8(6) . . ?
F3B P1B F6B 178.1(8) . . ?
F4B P1B F2B 88.4(6) . . ?
F4B P1B F6B 86.1(5) . . ?
F5B P1B F1B 90.3(6) . . ?
F5B P1B F2B 173.8(8) . . ?
F5B P1B F3B 94.5(7) . . ?
F5B P1B F4B 92.4(4) . . ?
F5B P1B F6B 87.4(6) . . ?
F6B P1B F2B 86.6(7) . . ?
F8 P7 F7 90.0(4) . . ?
F9 P7 F7 87.6(5) . . ?
F9 P7 F8 89.3(6) . . ?
F10 P7 F7 178.0(4) . . ?
F10 P7 F8 88.9(3) . . ?
F10 P7 F9 90.8(5) . . ?
F10 P7 F12 90.3(5) . . ?
F11 P7 F7 90.2(3) . . ?
F11 P7 F8 90.0(4) . . ?
F11 P7 F9 177.7(6) . . ?
F11 P7 F10 91.4(3) . . ?
F11 P7 F12 91.5(5) . . ?
F12 P7 F7 90.7(5) . . ?
F12 P7 F8 178.3(6) . . ?
F12 P7 F9 89.2(6) . . ?
F7B P7B F8B 89.0(4) . . ?
F7B P7B F13 89.6(7) . . ?
F7B P7B F16 88.5(7) . . ?
F8B P7B F13 90.2(8) . . ?
F14 P7B F7B 178.4(5) . . ?
F14 P7B F8B 91.1(4) . . ?
F14 P7B F13 88.8(7) . . ?
F14 P7B F16 91.4(7) . . ?
F15 P7B F7B 89.9(4) . . ?
F15 P7B F8B 90.1(5) . . ?
F15 P7B F13 179.4(8) . . ?
F15 P7B F14 91.7(4) . . ?
F15 P7B F16 90.3(7) . . ?
F16 P7B F8B 177.5(7) . . ?
F16 P7B F13 89.4(8) . . ?
F17 P13 F1C 89.7(2) . . ?
F18 P13 F17 90.7(2) . . ?
F18 P13 F1C 178.6(3) . . ?
F18 P13 F1D 91.3(3) . . ?
F19 P13 F17 90.0(4) . . ?
F19 P13 F18 88.8(3) . . ?
F19 P13 F1C 92.6(3) . . ?
F19 P13 F1D 178.9(5) . . ?
F1A P13 F17 177.6(3) . . ?
F1A P13 F18 90.4(3) . . ?
F1A P13 F19 92.2(4) . . ?
F1A P13 F1C 89.2(2) . . ?
F1A P13 F1D 88.8(3) . . ?
F1D P13 F17 89.0(3) . . ?
F1D P13 F1C 87.3(3) . . ?
F1E P2 F1F 85.7(10) . . ?
F1E P2 F1G 90.7(17) . . ?
F1E P2 F1H 164.1(15) . . ?
F1E P2 F1J 97.7(14) . . ?
F1F P2 F1G 94.9(15) . . ?
F1F P2 F1H 83.2(13) . . ?
F1G P2 F1H 78.9(18) . . ?
F1I P2 F1E 96.6(13) . . ?
F1I P2 F1F 169.2(17) . . ?
F1I P2 F1G 74.6(14) . . ?
F1I P2 F1H 92.3(11) . . ?
F1I P2 F1J 100.3(13) . . ?
F1J P2 F1F 89.8(12) . . ?
F1J P2 F1G 170.6(17) . . ?
F1J P2 F1H 93.7(11) . . ?
N101 C101 C102 176.6(17) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N102 C103 C104 176.9(18) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N1 C1 C2 42.9(9) . . . . ?
Mn1 N1 C1B C2B 45.0(14) . . . . ?
Mn1 N1 C7 C8 -9.3(2) . . . . ?
Mn1 N1 C13 C14 -44.99(16) . . . . ?
Mn1 N3 C8 C7 -8.8(2) . . . . ?
Mn1 N3 C8 C9 173.74(15) . . . . ?
Mn1 N3 C12 C11 -172.68(16) . . . . ?
Mn1 N2 C2 C1 1.9(9) . . . . ?
Mn1 N2 C2 C3 -179.4(6) . . . . ?
Mn1 N2 C6 C5 179.3(4) . . . . ?
Mn1 N2B C2B C1B 4.3(14) . . . . ?
Mn1 N2B C2B C3B 179.6(9) . . . . ?
Mn1 N2B C6B C5B -179.2(6) . . . . ?
Mn1 N4 C18 C17 174.51(15) . . . . ?
Mn1 N4 C14 C15 -175.92(16) . . . . ?
Mn1 N4 C14 C13 2.1(2) . . . . ?
N1 C1 C2 N2 -32.0(11) . . . . ?
N1 C1 C2 C3 149.3(7) . . . . ?
N1 C1B C2B N2B -31.7(18) . . . . ?
N1 C1B C2B C3B 153.1(11) . . . . ?
N1 C7 C8 N3 12.3(3) . . . . ?
N1 C7 C8 C9 -170.20(18) . . . . ?
N1 C13 C14 N4 29.1(2) . . . . ?
N1 C13 C14 C15 -153.01(19) . . . . ?
O1 Mn1 O1 Mn1 -0.001(0) 2_665 . . 2_665 ?
N3 Mn1 O1 Mn1 177.84(6) . . . 2_665 ?
N3 C8 C9 C10 -0.2(3) . . . . ?
Mn2 N5 C19 C20 -43.90(15) . . . . ?
Mn2 N5 C25 C26 11.66(19) . . . . ?
Mn2 N5 C31 C32 46.03(15) . . . . ?
Mn2 N6 C24 C23 -174.42(14) . . . . ?
Mn2 N6 C20 C19 -6.86(17) . . . . ?
Mn2 N6 C20 C21 175.04(13) . . . . ?
Mn2 N7 C26 C27 -173.83(16) . . . . ?
Mn2 N7 C26 C25 10.4(2) . . . . ?
Mn2 N7 C30 C29 175.05(14) . . . . ?
Mn2 N8 C35 C34 -177.33(14) . . . . ?
Mn2 N8 C32 C019 177.06(15) . . . . ?
Mn2 N8 C32 C31 -2.25(19) . . . . ?
C1 N1 C7 C8 106.5(4) . . . . ?
C1 N1 C13 C14 -156.2(5) . . . . ?
C1 C2 C3 C4 178.5(8) . . . . ?
N2 Mn1 O1 Mn1 92.19(19) . . . 2_665 ?
N2 C2 C3 C4 -0.1(10) . . . . ?
C2 N2 C6 C5 1.3(8) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 N2 -0.1(6) . . . . ?
C6 N2 C2 C1 -180.0(7) . . . . ?
C6 N2 C2 C3 -1.2(10) . . . . ?
C1B N1 C7 C8 111.1(5) . . . . ?
C1B N1 C13 C14 -164.6(8) . . . . ?
C1B C2B C3B C4B 175.5(12) . . . . ?
N2B Mn1 O1 Mn1 93.8(3) . . . 2_665 ?
N2B C2B C3B C4B 0.4(15) . . . . ?
C2B N2B C6B C5B 3.6(13) . . . . ?
C2B C3B C4B C5B 1.0(12) . . . . ?
C3B C4B C5B C6B -0.1(10) . . . . ?
C4B C5B C6B N2B -2.2(10) . . . . ?
C6B N2B C2B C1B -178.0(12) . . . . ?
C6B N2B C2B C3B -2.7(16) . . . . ?
O2 Mn2 O2 Mn2 -0.002(1) 2_576 . . 2_576 ?
N4 Mn1 O1 Mn1 -94.71(7) . . . 2_665 ?
N4 C18 C17 C16 1.3(3) . . . . ?
C18 N4 C14 C15 1.4(3) . . . . ?
C18 N4 C14 C13 179.39(17) . . . . ?
N5 C19 C20 N6 34.49(19) . . . . ?
N5 C19 C20 C21 -147.47(16) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
N6 Mn2 O2 Mn2 -93.01(6) . . . 2_576 ?
N6 C24 C23 C22 0.3(3) . . . . ?
C7 N1 C1 C2 -76.6(8) . . . . ?
C7 N1 C1B C2B -75.2(12) . . . . ?
C7 N1 C13 C14 73.56(18) . . . . ?
C7 C8 C9 C10 -177.6(2) . . . . ?
N7 Mn2 O2 Mn2 -178.22(6) . . . 2_576 ?
N7 C26 C25 N5 -15.0(3) . . . . ?
C8 N3 C12 C11 0.8(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
N8 Mn2 O2 Mn2 93.97(6) . . . 2_576 ?
N8 C35 C34 C33 -0.3(3) . . . . ?
N8 C32 C31 N5 -29.7(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 N3 -0.6(4) . . . . ?
C12 N3 C8 C7 177.07(18) . . . . ?
C12 N3 C8 C9 -0.4(3) . . . . ?
C13 N1 C1 C2 155.9(6) . . . . ?
C13 N1 C1B C2B 162.1(9) . . . . ?
C13 N1 C7 C8 -125.63(17) . . . . ?
C14 N4 C18 C17 -2.5(3) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
C16 C15 C14 N4 0.7(3) . . . . ?
C16 C15 C14 C13 -177.1(2) . . . . ?
C019 C32 C31 N5 151.02(18) . . . . ?
C19 N5 C25 C26 -106.59(18) . . . . ?
C19 N5 C31 C32 161.16(14) . . . . ?
C29 C28 C27 C26 1.2(4) . . . . ?
C28 C29 C30 N7 -1.3(3) . . . . ?
C28 C27 C26 N7 -2.1(3) . . . . ?
C28 C27 C26 C25 173.5(2) . . . . ?
C27 C26 C25 N5 169.31(19) . . . . ?
C26 N7 C30 C29 0.4(3) . . . . ?
C25 N5 C19 C20 76.29(17) . . . . ?
C25 N5 C31 C32 -72.67(18) . . . . ?
C24 N6 C20 C19 178.55(15) . . . . ?
C24 N6 C20 C21 0.5(2) . . . . ?
C24 C23 C22 C21 0.1(3) . . . . ?
C23 C22 C21 C20 -0.1(3) . . . . ?
C22 C21 C20 N6 -0.1(3) . . . . ?
C22 C21 C20 C19 -178.02(17) . . . . ?
C20 N6 C24 C23 -0.5(3) . . . . ?
C35 N8 C32 C019 -2.6(3) . . . . ?
C35 N8 C32 C31 178.07(16) . . . . ?
C35 C34 C33 C019 -1.3(3) . . . . ?
C33 C019 C32 N8 1.0(3) . . . . ?
C33 C019 C32 C31 -179.80(19) . . . . ?
C32 N8 C35 C34 2.3(3) . . . . ?
C32 C019 C33 C34 1.0(3) . . . . ?
C31 N5 C19 C20 -158.57(14) . . . . ?
C31 N5 C25 C26 127.87(17) . . . . ?
C30 N7 C26 C27 1.3(3) . . . . ?
C30 N7 C26 C25 -174.44(17) . . . . ?
C30 C29 C28 C27 0.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
