# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_sh_0211_0m
_database_code_depnum_ccdc_archive 'CCDC 1953710'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Paderborn
Germany
;
_audit_update_record             
;
2019-09-15 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H76 Mn N14, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C70 H88 F12 Mn N14 O2 P2'
_chemical_formula_weight         1502.42
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.276(3)
_cell_length_b                   21.164(3)
_cell_length_c                   29.506(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14536(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8976
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1572 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.8308.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            115120
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         1.380
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8976
_reflns_number_total             13805
_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       'Bruker Apex3 suite, 2019'
_computing_data_collection       'Bruker Apex3 suite, 2019'
_computing_data_reduction        'Bruker Apex3 suite, 2019'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         13805
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.079
_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)+(0.0506P)²+31.3655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1630
_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
 C8-C10
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C9(H9A,H9B), C6(H6A,H6B), C5A(H5AA,H5AB), C7A(H7AA,H7AB),
 C9A(H9AA,H9AB), C11(H11C,H11D), C12A(H12A,H12B), C6A(H6AA,H6AB), C5(H5A,H5B),
 C10A(H10A,H10B), C8A(H8AA,H8AB), C7(H7A,H7B), C12(H12C,H12D), C10(H10C,H10D),
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C17A(H17A), C20A(H20A), C22A(H22A), C15(H15), C15A(H15A), C22(H22),
 C20(H20)
4.c Idealised Me refined as rotating group:
 C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32A(H32A,
 H32B,H32C), C26A(H26A,H26B,H26C), C32(H32D,H32E,H32F), C26(H26D,H26E,H26F),
 C27(H27D,H27E,H27F), C201(H20B,H20C,H20D), C31(H31A,H31B,H31C), C28(H28D,H28E,
 H28F), C31A(H31D,H31E,H31F), C202(H20E,H20F,H20G), C30A(H30D,H30E,H30F),
 C101(H10E,H10F,H10G), C102(H10H,H10I,H10J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.48919(2) 0.53741(2) 0.75127(2) 0.01790(12) Uani 1 1 d . . . . .
P200 P 0.49420(4) 0.29947(5) 0.65863(4) 0.0379(3) Uani 1 1 d . . . . .
P100 P 0.24061(4) 0.54166(5) 0.75748(4) 0.0428(3) Uani 1 1 d . . . . .
N10A N 0.48782(11) 0.49412(12) 0.80916(9) 0.0184(6) Uani 1 1 d . . . . .
N2A N 0.38988(11) 0.44112(13) 0.75683(9) 0.0201(6) Uani 1 1 d . . . . .
F205 F 0.50920(12) 0.37269(12) 0.65442(10) 0.0611(7) Uani 1 1 d . . . . .
N10 N 0.48898(11) 0.58057(13) 0.69330(9) 0.0196(6) Uani 1 1 d . . . . .
N2 N 0.58461(11) 0.48863(13) 0.68844(9) 0.0211(6) Uani 1 1 d . . . . .
N1A N 0.58518(11) 0.58427(13) 0.81456(9) 0.0216(6) Uani 1 1 d . . . . .
N1 N 0.39330(11) 0.63696(12) 0.74621(9) 0.0210(6) Uani 1 1 d . . . . .
N6A N 0.35388(12) 0.42649(14) 0.69376(9) 0.0237(6) Uani 1 1 d . . . . .
F202 F 0.47920(13) 0.22676(13) 0.66238(11) 0.0691(8) Uani 1 1 d . . . . .
N5A N 0.62271(12) 0.66461(13) 0.78784(9) 0.0244(6) Uani 1 1 d . . . . .
F105 F 0.17284(10) 0.54205(14) 0.75445(11) 0.0678(9) Uani 1 1 d . . . . .
N5 N 0.36398(12) 0.65832(13) 0.81050(9) 0.0245(6) Uani 1 1 d . . . . .
F203 F 0.49610(15) 0.29376(14) 0.60565(9) 0.0788(10) Uani 1 1 d . . . . .
N4 N 0.62561(12) 0.44644(13) 0.68051(9) 0.0237(6) Uani 1 1 d . . . . .
N6 N 0.62116(12) 0.40808(13) 0.71525(9) 0.0245(6) Uani 1 1 d . . . . .
N3 N 0.35425(12) 0.67179(13) 0.76761(10) 0.0248(6) Uani 1 1 d . . . . .
F201 F 0.56104(11) 0.28466(15) 0.66103(12) 0.0752(9) Uani 1 1 d . . . . .
N3A N 0.62699(12) 0.62617(14) 0.82254(9) 0.0256(7) Uani 1 1 d . . . . .
N4A N 0.34823(12) 0.40887(14) 0.73633(9) 0.0244(6) Uani 1 1 d . . . . .
F204 F 0.42773(11) 0.31472(15) 0.65713(13) 0.0830(10) Uani 1 1 d . . . . .
F100 F 0.30853(10) 0.54113(12) 0.76079(13) 0.0823(11) Uani 1 1 d . . . . .
C2A C 0.42300(13) 0.47811(15) 0.72899(11) 0.0195(7) Uani 1 1 d . . . . .
F103 F 0.24160(11) 0.60906(14) 0.73510(15) 0.0963(13) Uani 1 1 d . . . . .
C1 C 0.42789(14) 0.60152(15) 0.77395(11) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.55315(14) 0.47824(16) 0.72704(11) 0.0210(7) Uani 1 1 d . . . . .
F200 F 0.49321(14) 0.30654(19) 0.71165(9) 0.0876(11) Uani 1 1 d . . . . .
C24A C 0.44588(14) 0.45354(15) 0.82537(11) 0.0202(7) Uani 1 1 d . . . . .
C13 C 0.44726(14) 0.62186(16) 0.67705(11) 0.0206(7) Uani 1 1 d . . . . .
C1A C 0.55427(14) 0.59511(16) 0.77578(11) 0.0218(7) Uani 1 1 d . . . . .
C17 C 0.35600(14) 0.67359(16) 0.67322(11) 0.0232(7) Uani 1 1 d . . . . .
H17 H 0.3217 0.6848 0.6872 0.028 Uiso 1 1 calc R . . . .
C19A C 0.45684(14) 0.43371(16) 0.87026(11) 0.0217(7) Uani 1 1 d . . . . .
C13A C 0.52676(14) 0.49958(16) 0.84454(11) 0.0203(7) Uani 1 1 d . . . . .
C17A C 0.61107(14) 0.53131(16) 0.88540(11) 0.0227(7) Uani 1 1 d . . . . .
H17A H 0.6447 0.5550 0.8866 0.027 Uiso 1 1 calc R . . . .
C20A C 0.41626(15) 0.39854(16) 0.89407(11) 0.0247(8) Uani 1 1 d . . . . .
H20A H 0.4244 0.3850 0.9234 0.030 Uiso 1 1 calc R . . . .
C3A C 0.58032(14) 0.64949(16) 0.75853(11) 0.0224(7) Uani 1 1 d . . . . .
C4 C 0.57826(14) 0.42373(16) 0.74438(11) 0.0230(7) Uani 1 1 d . . . . .
C16 C 0.36374(15) 0.68761(16) 0.62725(11) 0.0247(7) Uani 1 1 d . . . . .
C18A C 0.57551(14) 0.53713(15) 0.84803(11) 0.0205(7) Uani 1 1 d . . . . .
C22A C 0.35535(14) 0.39933(16) 0.82893(11) 0.0230(7) Uani 1 1 d . . . . .
H22A H 0.3212 0.3877 0.8149 0.028 Uiso 1 1 calc R . . . .
C3 C 0.40816(14) 0.61724(16) 0.81683(11) 0.0232(7) Uani 1 1 d . . . . .
C18 C 0.39793(14) 0.64348(15) 0.69837(11) 0.0216(7) Uani 1 1 d . . . . .
C15 C 0.41665(14) 0.67295(16) 0.60722(11) 0.0251(8) Uani 1 1 d . . . . .
H15 H 0.4241 0.6849 0.5775 0.030 Uiso 1 1 calc R . . . .
C24 C 0.52757(14) 0.57455(15) 0.65796(11) 0.0205(7) Uani 1 1 d . . . . .
C23A C 0.39643(14) 0.43185(16) 0.80423(11) 0.0216(7) Uani 1 1 d . . . . .
C4A C 0.39806(14) 0.46737(16) 0.68675(11) 0.0227(7) Uani 1 1 d . . . . .
C23 C 0.57616(14) 0.53648(15) 0.65533(11) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.60232(14) 0.58611(17) 0.58374(11) 0.0249(8) Uani 1 1 d . . . . .
C14 C 0.45803(14) 0.64035(16) 0.63214(11) 0.0232(7) Uani 1 1 d . . . . .
C15A C 0.54642(14) 0.45662(16) 0.91980(11) 0.0236(7) Uani 1 1 d . . . . .
H15A H 0.5357 0.4310 0.9440 0.028 Uiso 1 1 calc R . . . .
C19 C 0.51292(14) 0.61243(16) 0.62052(11) 0.0217(7) Uani 1 1 d . . . . .
C22 C 0.61403(14) 0.54380(17) 0.61943(11) 0.0247(8) Uani 1 1 d . . . . .
H22 H 0.6478 0.5203 0.6189 0.030 Uiso 1 1 calc R . . . .
C20 C 0.54994(14) 0.61831(17) 0.58366(11) 0.0254(8) Uani 1 1 d . . . . .
H20 H 0.5398 0.6435 0.5591 0.031 Uiso 1 1 calc R . . . .
C21A C 0.36394(15) 0.38362(16) 0.87443(11) 0.0245(7) Uani 1 1 d . . . . .
C16A C 0.59800(14) 0.49080(16) 0.92149(11) 0.0238(7) Uani 1 1 d . . . . .
F101 F 0.24008(12) 0.47379(17) 0.77842(17) 0.1173(17) Uani 1 1 d . . . . .
C25A C 0.63720(15) 0.48320(18) 0.96302(11) 0.0278(8) Uani 1 1 d . . . . .
C14A C 0.51145(14) 0.46114(16) 0.88185(11) 0.0220(7) Uani 1 1 d . . . . .
C12A C 0.31318(15) 0.40109(18) 0.66028(11) 0.0300(8) Uani 1 1 d . . . . .
H11A H 0.2745 0.4018 0.6726 0.036 Uiso 1 1 calc R . . . .
H11B H 0.3230 0.3577 0.6532 0.036 Uiso 1 1 calc R . . . .
C10 C 0.66112(16) 0.33021(18) 0.76678(13) 0.0337(9) Uani 1 1 d . . . . .
H9A H 0.6800 0.3604 0.7865 0.040 Uiso 1 1 calc R . . . .
H9B H 0.6821 0.2907 0.7683 0.040 Uiso 1 1 calc R . . . .
C5 C 0.42657(17) 0.60114(18) 0.86377(11) 0.0304(8) Uani 1 1 d . . . . .
H6A H 0.4180 0.5570 0.8694 0.036 Uiso 1 1 calc R . . . .
H6B H 0.4679 0.6064 0.8660 0.036 Uiso 1 1 calc R . . . .
C6A C 0.40979(16) 0.49000(18) 0.63983(11) 0.0292(8) Uani 1 1 d . . . . .
H5AA H 0.4508 0.4879 0.6341 0.035 Uiso 1 1 calc R . . . .
H5AB H 0.3981 0.5338 0.6373 0.035 Uiso 1 1 calc R . . . .
C25 C 0.31332(15) 0.71405(18) 0.59945(12) 0.0293(8) Uani 1 1 d . . . . .
C8A C 0.37819(17) 0.4510(2) 0.60415(12) 0.0364(9) Uani 1 1 d . . . . .
H7AA H 0.3796 0.4728 0.5752 0.044 Uiso 1 1 calc R . . . .
H7AB H 0.3970 0.4105 0.6006 0.044 Uiso 1 1 calc R . . . .
C10A C 0.31582(16) 0.4408(2) 0.61788(12) 0.0356(9) Uani 1 1 d . . . . .
H9AA H 0.2975 0.4813 0.6233 0.043 Uiso 1 1 calc R . . . .
H9AB H 0.2953 0.4198 0.5936 0.043 Uiso 1 1 calc R . . . .
C29 C 0.64814(15) 0.59444(19) 0.54654(11) 0.0301(8) Uani 1 1 d . . . . .
C12 C 0.66142(16) 0.35471(18) 0.71863(13) 0.0322(9) Uani 1 1 d . . . . .
H11C H 0.6998 0.3684 0.7105 0.039 Uiso 1 1 calc R . . . .
H11D H 0.6500 0.3214 0.6980 0.039 Uiso 1 1 calc R . . . .
C11A C 0.66252(16) 0.71868(17) 0.78529(13) 0.0309(8) Uani 1 1 d . . . . .
H12A H 0.7006 0.7058 0.7949 0.037 Uiso 1 1 calc R . . . .
H12B H 0.6495 0.7523 0.8052 0.037 Uiso 1 1 calc R . . . .
C5A C 0.57063(16) 0.68973(17) 0.71739(12) 0.0310(8) Uani 1 1 d . . . . .
H6AA H 0.5299 0.6985 0.7145 0.037 Uiso 1 1 calc R . . . .
H6AB H 0.5827 0.6666 0.6907 0.037 Uiso 1 1 calc R . . . .
C6 C 0.56767(17) 0.38302(17) 0.78507(12) 0.0306(8) Uani 1 1 d . . . . .
H5A H 0.5268 0.3749 0.7877 0.037 Uiso 1 1 calc R . . . .
H5B H 0.5798 0.4056 0.8120 0.037 Uiso 1 1 calc R . . . .
C29A C 0.31415(15) 0.35406(18) 0.90111(12) 0.0308(8) Uani 1 1 d . . . . .
C9A C 0.66434(16) 0.74191(18) 0.73701(13) 0.0336(9) Uani 1 1 d . . . . .
H10A H 0.6839 0.7112 0.7181 0.040 Uiso 1 1 calc R . . . .
H10B H 0.6856 0.7813 0.7355 0.040 Uiso 1 1 calc R . . . .
C27A C 0.60275(17) 0.4996(2) 1.00605(12) 0.0352(9) Uani 1 1 d . . . . .
H27A H 0.5880 0.5418 1.0036 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.6274 0.4966 1.0321 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.5714 0.4705 1.0093 0.053 Uiso 1 1 calc GR . . . .
C7A C 0.60348(16) 0.75206(17) 0.71966(13) 0.0325(9) Uani 1 1 d . . . . .
H8AA H 0.6049 0.7709 0.6897 0.039 Uiso 1 1 calc R . . . .
H8AB H 0.5834 0.7811 0.7396 0.039 Uiso 1 1 calc R . . . .
C8 C 0.59960(16) 0.31996(18) 0.78265(13) 0.0336(9) Uani 1 1 d . . . . .
H7A H 0.5998 0.3002 0.8123 0.040 Uiso 1 1 calc R . . . .
H7B H 0.5800 0.2919 0.7618 0.040 Uiso 1 1 calc R . . . .
C28A C 0.68966(15) 0.52686(19) 0.96051(12) 0.0335(9) Uani 1 1 d . . . . .
H28A H 0.7121 0.5164 0.9343 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.7126 0.5216 0.9873 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.6771 0.5700 0.9584 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.32701(17) 0.68675(19) 0.84538(12) 0.0354(9) Uani 1 1 d . . . . .
H12C H 0.3320 0.7323 0.8454 0.042 Uiso 1 1 calc R . . . .
H12D H 0.2871 0.6777 0.8386 0.042 Uiso 1 1 calc R . . . .
C30 C 0.62909(18) 0.6420(2) 0.51058(13) 0.0388(10) Uani 1 1 d . . . . .
H30A H 0.5944 0.6274 0.4965 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.6586 0.6462 0.4881 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.6223 0.6822 0.5246 0.058 Uiso 1 1 calc GR . . . .
C32A C 0.33325(18) 0.3310(2) 0.94773(13) 0.0441(11) Uani 1 1 d . . . . .
H32A H 0.3634 0.3004 0.9443 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.3013 0.3119 0.9631 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.3471 0.3661 0.9652 0.066 Uiso 1 1 calc GR . . . .
C26A C 0.65732(19) 0.4150(2) 0.96578(15) 0.0443(11) Uani 1 1 d . . . . .
H26A H 0.6246 0.3876 0.9683 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.6815 0.4097 0.9919 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.6785 0.4045 0.9389 0.066 Uiso 1 1 calc GR . . . .
F104 F 0.24472(19) 0.5111(2) 0.71022(14) 0.1307(17) Uani 1 1 d . . . . .
C32 C 0.65956(18) 0.5315(2) 0.52311(13) 0.0413(10) Uani 1 1 d . . . . .
H32D H 0.6745 0.5018 0.5447 0.062 Uiso 1 1 calc GR . . . .
H32E H 0.6870 0.5375 0.4992 0.062 Uiso 1 1 calc GR . . . .
H32F H 0.6244 0.5155 0.5106 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.33066(19) 0.7316(2) 0.55151(13) 0.0464(11) Uani 1 1 d . . . . .
H26D H 0.3616 0.7615 0.5525 0.070 Uiso 1 1 calc GR . . . .
H26E H 0.2984 0.7500 0.5361 0.070 Uiso 1 1 calc GR . . . .
H26F H 0.3429 0.6944 0.5356 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.28876(18) 0.77325(19) 0.62211(13) 0.0399(10) Uani 1 1 d . . . . .
H27D H 0.2760 0.7630 0.6522 0.060 Uiso 1 1 calc GR . . . .
H27E H 0.2569 0.7887 0.6047 0.060 Uiso 1 1 calc GR . . . .
H27F H 0.3180 0.8052 0.6237 0.060 Uiso 1 1 calc GR . . . .
C201 C 0.48218(18) 0.5633(2) 0.44993(16) 0.0509(12) Uani 1 1 d . . . . .
H20B H 0.4657 0.5260 0.4366 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.5080 0.5513 0.4738 0.076 Uiso 1 1 calc GR . . . .
H20D H 0.5028 0.5865 0.4272 0.076 Uiso 1 1 calc GR . . . .
C31 C 0.70338(17) 0.6189(3) 0.56844(15) 0.0530(13) Uani 1 1 d . . . . .
H31A H 0.6959 0.6585 0.5831 0.079 Uiso 1 1 calc GR . . . .
H31B H 0.7322 0.6247 0.5455 0.079 Uiso 1 1 calc GR . . . .
H31C H 0.7167 0.5888 0.5904 0.079 Uiso 1 1 calc GR . . . .
F102 F 0.23743(19) 0.5732(3) 0.80468(14) 0.153(2) Uani 1 1 d . . . . .
C28 C 0.26600(18) 0.6635(2) 0.59786(16) 0.0500(12) Uani 1 1 d . . . . .
H28D H 0.2804 0.6264 0.5829 0.075 Uiso 1 1 calc GR . . . .
H28E H 0.2335 0.6796 0.5815 0.075 Uiso 1 1 calc GR . . . .
H28F H 0.2546 0.6529 0.6282 0.075 Uiso 1 1 calc GR . . . .
C200 C 0.4360(2) 0.6032(2) 0.46864(16) 0.0548(13) Uani 1 1 d . . . . .
C31A C 0.26871(18) 0.4063(2) 0.90778(16) 0.0515(12) Uani 1 1 d . . . . .
H31D H 0.2856 0.4412 0.9236 0.077 Uiso 1 1 calc GR . . . .
H31E H 0.2372 0.3898 0.9251 0.077 Uiso 1 1 calc GR . . . .
H31F H 0.2550 0.4202 0.8788 0.077 Uiso 1 1 calc GR . . . .
C202 C 0.39211(19) 0.6292(3) 0.43712(16) 0.0563(13) Uani 1 1 d . . . . .
H20E H 0.4052 0.6689 0.4253 0.084 Uiso 1 1 calc GR . . . .
H20F H 0.3566 0.6353 0.4531 0.084 Uiso 1 1 calc GR . . . .
H20G H 0.3861 0.6000 0.4126 0.084 Uiso 1 1 calc GR . . . .
O200 O 0.4337(2) 0.6139(3) 0.50819(14) 0.128(2) Uani 1 1 d . . . . .
C100 C 0.4757(2) 0.1774(2) 0.52181(16) 0.0541(12) Uani 1 1 d . . . . .
C30A C 0.2873(2) 0.2990(2) 0.87569(14) 0.0488(12) Uani 1 1 d . . . . .
H30D H 0.2743 0.3130 0.8465 0.073 Uiso 1 1 calc GR . . . .
H30E H 0.2552 0.2830 0.8926 0.073 Uiso 1 1 calc GR . . . .
H30F H 0.3153 0.2661 0.8719 0.073 Uiso 1 1 calc GR . . . .
O100 O 0.4957(3) 0.1274(2) 0.5124(2) 0.134(2) Uani 1 1 d . . . . .
C9 C 0.3417(2) 0.6614(3) 0.89014(14) 0.0744(19) Uani 1 1 d D . . . .
H10C H 0.3327 0.6939 0.9122 0.089 Uiso 1 1 calc R . . . .
H10D H 0.3159 0.6263 0.8960 0.089 Uiso 1 1 calc R . . . .
C101 C 0.4260(2) 0.1834(3) 0.55313(17) 0.0687(16) Uani 1 1 d . . . . .
H10E H 0.4101 0.1423 0.5589 0.103 Uiso 1 1 calc GR . . . .
H10F H 0.3973 0.2099 0.5396 0.103 Uiso 1 1 calc GR . . . .
H10G H 0.4386 0.2018 0.5812 0.103 Uiso 1 1 calc GR . . . .
C7 C 0.3988(2) 0.6399(3) 0.89932(17) 0.0779(17) Uani 1 1 d D U . . .
H8A H 0.3979 0.6154 0.9271 0.093 Uiso 1 1 calc R . . . .
H8B H 0.4227 0.6766 0.9048 0.093 Uiso 1 1 calc R . . . .
C102 C 0.4988(3) 0.2350(3) 0.5018(2) 0.092(2) Uani 1 1 d . . . . .
H10H H 0.5376 0.2412 0.5120 0.138 Uiso 1 1 calc GR . . . .
H10I H 0.4757 0.2704 0.5108 0.138 Uiso 1 1 calc GR . . . .
H10J H 0.4985 0.2314 0.4694 0.138 Uiso 1 1 calc GR . . . .


_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 N10A 1.938(3) . ?
Mn1 N10 1.939(3) . ?
Mn1 C2A 2.093(3) . ?
Mn1 C1 2.080(3) . ?
Mn1 C2 2.073(3) . ?
Mn1 C1A 2.076(3) . ?
P200 F205 1.593(3) . ?
P200 F202 1.582(3) . ?
P200 F203 1.569(3) . ?
P200 F201 1.589(3) . ?
P200 F204 1.581(3) . ?
P200 F200 1.572(3) . ?
P100 F105 1.580(2) . ?
P100 F100 1.584(3) . ?
P100 F103 1.572(3) . ?
P100 F101 1.564(3) . ?
P100 F104 1.540(4) . ?
P100 F102 1.546(4) . ?
N10A C24A 1.385(4) . ?
N10A C13A 1.387(4) . ?
N2A N4A 1.331(4) . ?
N2A C2A 1.372(4) . ?
N2A C23A 1.420(4) . ?
N10 C13 1.392(4) . ?
N10 C24 1.382(4) . ?
N2 N4 1.328(4) . ?
N2 C2 1.372(4) . ?
N2 C23 1.421(4) . ?
N1A N3A 1.337(4) . ?
N1A C1A 1.371(4) . ?
N1A C18A 1.422(4) . ?
N1 N3 1.330(4) . ?
N1 C1 1.371(4) . ?
N1 C18 1.422(4) . ?
N6A N4A 1.317(4) . ?
N6A C4A 1.360(4) . ?
N6A C12A 1.471(4) . ?
N5A N3A 1.312(4) . ?
N5A C3A 1.350(4) . ?
N5A C11A 1.474(4) . ?
N5 N3 1.317(4) . ?
N5 C3 1.360(4) . ?
N5 C11 1.470(4) . ?
N4 N6 1.312(4) . ?
N6 C4 1.359(4) . ?
N6 C12 1.471(4) . ?
C2A C4A 1.393(5) . ?
C1 C3 1.387(5) . ?
C2 C4 1.391(5) . ?
C24A C19A 1.413(4) . ?
C24A C23A 1.387(5) . ?
C13 C18 1.387(5) . ?
C13 C14 1.404(5) . ?
C1A C3A 1.397(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.400(5) . ?
C17 C18 1.382(5) . ?
C19A C20A 1.393(5) . ?
C19A C14A 1.439(5) . ?
C13A C18A 1.389(5) . ?
C13A C14A 1.415(5) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.384(5) . ?
C17A C16A 1.401(5) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.385(5) . ?
C3A C5A 1.500(5) . ?
C4 C6 1.498(5) . ?
C16 C15 1.401(5) . ?
C16 C25 1.537(5) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.385(5) . ?
C22A C21A 1.398(5) . ?
C3 C5 1.489(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.394(5) . ?
C24 C23 1.391(5) . ?
C24 C19 1.407(5) . ?
C4A C6A 1.490(5) . ?
C23 C22 1.387(5) . ?
C21 C22 1.409(5) . ?
C21 C20 1.397(5) . ?
C21 C29 1.540(5) . ?
C14 C19 1.449(5) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.403(5) . ?
C15A C14A 1.388(4) . ?
C19 C20 1.393(5) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C21A C29A 1.534(5) . ?
C16A C25A 1.536(5) . ?
C25A C27A 1.541(5) . ?
C25A C28A 1.533(5) . ?
C25A C26A 1.520(5) . ?
C12A H11A 0.9700 . ?
C12A H11B 0.9700 . ?
C12A C10A 1.509(5) . ?
C10 H9A 0.9700 . ?
C10 H9B 0.9700 . ?
C10 C12 1.512(5) . ?
C10 C8 1.522(5) . ?
C5 H6A 0.9700 . ?
C5 H6B 0.9700 . ?
C5 C7 1.481(6) . ?
C6A H5AA 0.9700 . ?
C6A H5AB 0.9700 . ?
C6A C8A 1.526(5) . ?
C25 C26 1.517(5) . ?
C25 C27 1.531(5) . ?
C25 C28 1.536(6) . ?
C8A H7AA 0.9700 . ?
C8A H7AB 0.9700 . ?
C8A C10A 1.523(5) . ?
C10A H9AA 0.9700 . ?
C10A H9AB 0.9700 . ?
C29 C30 1.528(5) . ?
C29 C32 1.525(5) . ?
C29 C31 1.529(5) . ?
C12 H11C 0.9700 . ?
C12 H11D 0.9700 . ?
C11A H12A 0.9700 . ?
C11A H12B 0.9700 . ?
C11A C9A 1.508(5) . ?
C5A H6AA 0.9700 . ?
C5A H6AB 0.9700 . ?
C5A C7A 1.526(5) . ?
C6 H5A 0.9700 . ?
C6 H5B 0.9700 . ?
C6 C8 1.529(5) . ?
C29A C32A 1.526(5) . ?
C29A C31A 1.542(6) . ?
C29A C30A 1.521(5) . ?
C9A H10A 0.9700 . ?
C9A H10B 0.9700 . ?
C9A C7A 1.522(5) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C7A H8AA 0.9700 . ?
C7A H8AB 0.9700 . ?
C8 H7A 0.9700 . ?
C8 H7B 0.9700 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C11 H12C 0.9700 . ?
C11 H12D 0.9700 . ?
C11 C9 1.466(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
C201 H20D 0.9600 . ?
C201 C200 1.474(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C200 C202 1.487(7) . ?
C200 O200 1.190(6) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C202 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
C202 H20G 0.9600 . ?
C100 O100 1.189(6) . ?
C100 C101 1.486(7) . ?
C100 C102 1.458(7) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C9 H10C 0.9700 . ?
C9 H10D 0.9700 . ?
C9 C7 1.431(6) . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C7 H8A 0.9700 . ?
C7 H8B 0.9700 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C102 H10J 0.9600 . ?

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
N10A Mn1 N10 178.90(11) . . ?
N10A Mn1 C2A 88.92(12) . . ?
N10A Mn1 C1 90.78(12) . . ?
N10A Mn1 C2 91.73(12) . . ?
N10A Mn1 C1A 89.03(12) . . ?
N10 Mn1 C2A 90.20(12) . . ?
N10 Mn1 C1 88.55(12) . . ?
N10 Mn1 C2 88.97(12) . . ?
N10 Mn1 C1A 91.84(12) . . ?
C1 Mn1 C2A 89.27(13) . . ?
C2 Mn1 C2A 93.33(12) . . ?
C2 Mn1 C1 176.42(13) . . ?
C2 Mn1 C1A 87.22(13) . . ?
C1A Mn1 C2A 177.90(13) . . ?
C1A Mn1 C1 90.28(13) . . ?
F202 P200 F205 179.53(18) . . ?
F202 P200 F201 91.21(17) . . ?
F203 P200 F205 89.48(16) . . ?
F203 P200 F202 90.06(17) . . ?
F203 P200 F201 90.09(19) . . ?
F203 P200 F204 90.9(2) . . ?
F203 P200 F200 178.69(19) . . ?
F201 P200 F205 88.89(16) . . ?
F204 P200 F205 90.78(17) . . ?
F204 P200 F202 89.12(17) . . ?
F204 P200 F201 179.0(2) . . ?
F200 P200 F205 89.33(18) . . ?
F200 P200 F202 91.14(19) . . ?
F200 P200 F201 89.36(18) . . ?
F200 P200 F204 89.66(19) . . ?
F105 P100 F100 179.7(2) . . ?
F103 P100 F105 89.21(15) . . ?
F103 P100 F100 91.02(15) . . ?
F101 P100 F105 91.11(15) . . ?
F101 P100 F100 88.67(15) . . ?
F101 P100 F103 178.4(3) . . ?
F104 P100 F105 90.7(2) . . ?
F104 P100 F100 89.5(2) . . ?
F104 P100 F103 90.0(3) . . ?
F104 P100 F101 88.4(3) . . ?
F104 P100 F102 178.9(3) . . ?
F102 P100 F105 90.1(2) . . ?
F102 P100 F100 89.7(2) . . ?
F102 P100 F103 89.3(3) . . ?
F102 P100 F101 92.3(3) . . ?
C24A N10A Mn1 127.5(2) . . ?
C24A N10A C13A 104.6(3) . . ?
C13A N10A Mn1 127.8(2) . . ?
N4A N2A C2A 115.4(3) . . ?
N4A N2A C23A 117.1(3) . . ?
C2A N2A C23A 127.5(3) . . ?
C13 N10 Mn1 127.0(2) . . ?
C24 N10 Mn1 128.3(2) . . ?
C24 N10 C13 104.6(3) . . ?
N4 N2 C2 115.0(3) . . ?
N4 N2 C23 117.2(3) . . ?
C2 N2 C23 127.7(3) . . ?
N3A N1A C1A 114.7(3) . . ?
N3A N1A C18A 117.3(3) . . ?
C1A N1A C18A 127.9(3) . . ?
N3 N1 C1 114.9(3) . . ?
N3 N1 C18 118.0(3) . . ?
C1 N1 C18 126.9(3) . . ?
N4A N6A C4A 113.6(3) . . ?
N4A N6A C12A 118.2(3) . . ?
C4A N6A C12A 128.2(3) . . ?
N3A N5A C3A 114.1(3) . . ?
N3A N5A C11A 118.3(3) . . ?
C3A N5A C11A 127.6(3) . . ?
N3 N5 C3 113.6(3) . . ?
N3 N5 C11 118.9(3) . . ?
C3 N5 C11 127.5(3) . . ?
N6 N4 N2 102.8(3) . . ?
N4 N6 C4 113.7(3) . . ?
N4 N6 C12 118.6(3) . . ?
C4 N6 C12 127.8(3) . . ?
N5 N3 N1 102.6(3) . . ?
N5A N3A N1A 102.6(3) . . ?
N6A N4A N2A 102.5(3) . . ?
N2A C2A Mn1 124.6(2) . . ?
N2A C2A C4A 102.0(3) . . ?
C4A C2A Mn1 133.3(2) . . ?
N1 C1 Mn1 124.6(2) . . ?
N1 C1 C3 102.6(3) . . ?
C3 C1 Mn1 132.6(2) . . ?
N2 C2 Mn1 125.0(2) . . ?
N2 C2 C4 102.4(3) . . ?
C4 C2 Mn1 132.5(2) . . ?
N10A C24A C19A 112.4(3) . . ?
N10A C24A C23A 129.4(3) . . ?
C23A C24A C19A 118.2(3) . . ?
N10 C13 C14 112.1(3) . . ?
C18 C13 N10 128.9(3) . . ?
C18 C13 C14 118.9(3) . . ?
N1A C1A Mn1 125.1(2) . . ?
N1A C1A C3A 102.4(3) . . ?
C3A C1A Mn1 132.4(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C24A C19A C14A 105.2(3) . . ?
C20A C19A C24A 120.6(3) . . ?
C20A C19A C14A 134.0(3) . . ?
N10A C13A C18A 129.6(3) . . ?
N10A C13A C14A 111.9(3) . . ?
C18A C13A C14A 118.5(3) . . ?
C18A C17A H17A 119.0 . . ?
C18A C17A C16A 122.0(3) . . ?
C16A C17A H17A 119.0 . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A C19A 120.5(3) . . ?
C21A C20A H20A 119.8 . . ?
N5A C3A C1A 106.2(3) . . ?
N5A C3A C5A 119.6(3) . . ?
C1A C3A C5A 134.2(3) . . ?
N6 C4 C2 106.2(3) . . ?
N6 C4 C6 119.2(3) . . ?
C2 C4 C6 134.6(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C25 119.7(3) . . ?
C15 C16 C25 121.8(3) . . ?
C13A C18A N1A 118.6(3) . . ?
C17A C18A N1A 121.4(3) . . ?
C17A C18A C13A 119.8(3) . . ?
C23A C22A H22A 119.2 . . ?
C23A C22A C21A 121.7(3) . . ?
C21A C22A H22A 119.2 . . ?
N5 C3 C1 106.2(3) . . ?
N5 C3 C5 119.5(3) . . ?
C1 C3 C5 134.3(3) . . ?
C13 C18 N1 118.7(3) . . ?
C17 C18 N1 121.6(3) . . ?
C17 C18 C13 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
N10 C24 C23 128.6(3) . . ?
N10 C24 C19 112.5(3) . . ?
C23 C24 C19 118.9(3) . . ?
C24A C23A N2A 119.1(3) . . ?
C22A C23A N2A 120.8(3) . . ?
C22A C23A C24A 120.0(3) . . ?
N6A C4A C2A 106.4(3) . . ?
N6A C4A C6A 119.0(3) . . ?
C2A C4A C6A 134.6(3) . . ?
C24 C23 N2 119.2(3) . . ?
C22 C23 N2 121.1(3) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C21 C29 118.1(3) . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 C29 123.2(3) . . ?
C13 C14 C19 105.5(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 C19 133.3(3) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C14A C15A C16A 119.7(3) . . ?
C24 C19 C14 105.1(3) . . ?
C20 C19 C24 120.9(3) . . ?
C20 C19 C14 133.9(3) . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C20A C21A C22A 118.3(3) . . ?
C20A C21A C29A 122.9(3) . . ?
C22A C21A C29A 118.8(3) . . ?
C17A C16A C15A 118.3(3) . . ?
C17A C16A C25A 122.8(3) . . ?
C15A C16A C25A 118.9(3) . . ?
C16A C25A C27A 108.9(3) . . ?
C28A C25A C16A 111.8(3) . . ?
C28A C25A C27A 108.6(3) . . ?
C26A C25A C16A 109.0(3) . . ?
C26A C25A C27A 109.3(3) . . ?
C26A C25A C28A 109.3(3) . . ?
C13A C14A C19A 105.6(3) . . ?
C15A C14A C19A 133.0(3) . . ?
C15A C14A C13A 121.3(3) . . ?
N6A C12A H11A 109.9 . . ?
N6A C12A H11B 109.9 . . ?
N6A C12A C10A 109.1(3) . . ?
H11A C12A H11B 108.3 . . ?
C10A C12A H11A 109.9 . . ?
C10A C12A H11B 109.9 . . ?
H9A C10 H9B 108.2 . . ?
C12 C10 H9A 109.7 . . ?
C12 C10 H9B 109.7 . . ?
C12 C10 C8 110.0(3) . . ?
C8 C10 H9A 109.7 . . ?
C8 C10 H9B 109.7 . . ?
C3 C5 H6A 108.8 . . ?
C3 C5 H6B 108.8 . . ?
H6A C5 H6B 107.7 . . ?
C7 C5 C3 114.0(3) . . ?
C7 C5 H6A 108.8 . . ?
C7 C5 H6B 108.8 . . ?
C4A C6A H5AA 109.2 . . ?
C4A C6A H5AB 109.2 . . ?
C4A C6A C8A 112.3(3) . . ?
H5AA C6A H5AB 107.9 . . ?
C8A C6A H5AA 109.2 . . ?
C8A C6A H5AB 109.2 . . ?
C26 C25 C16 112.5(3) . . ?
C26 C25 C27 107.8(3) . . ?
C26 C25 C28 109.4(3) . . ?
C27 C25 C16 110.5(3) . . ?
C27 C25 C28 108.4(3) . . ?
C28 C25 C16 108.1(3) . . ?
C6A C8A H7AA 109.5 . . ?
C6A C8A H7AB 109.5 . . ?
H7AA C8A H7AB 108.1 . . ?
C10A C8A C6A 110.6(3) . . ?
C10A C8A H7AA 109.5 . . ?
C10A C8A H7AB 109.5 . . ?
C12A C10A C8A 109.8(3) . . ?
C12A C10A H9AA 109.7 . . ?
C12A C10A H9AB 109.7 . . ?
C8A C10A H9AA 109.7 . . ?
C8A C10A H9AB 109.7 . . ?
H9AA C10A H9AB 108.2 . . ?
C30 C29 C21 111.7(3) . . ?
C30 C29 C31 108.3(3) . . ?
C32 C29 C21 110.1(3) . . ?
C32 C29 C30 108.1(3) . . ?
C32 C29 C31 109.9(3) . . ?
C31 C29 C21 108.7(3) . . ?
N6 C12 C10 108.9(3) . . ?
N6 C12 H11C 109.9 . . ?
N6 C12 H11D 109.9 . . ?
C10 C12 H11C 109.9 . . ?
C10 C12 H11D 109.9 . . ?
H11C C12 H11D 108.3 . . ?
N5A C11A H12A 110.0 . . ?
N5A C11A H12B 110.0 . . ?
N5A C11A C9A 108.6(3) . . ?
H12A C11A H12B 108.4 . . ?
C9A C11A H12A 110.0 . . ?
C9A C11A H12B 110.0 . . ?
C3A C5A H6AA 109.1 . . ?
C3A C5A H6AB 109.1 . . ?
C3A C5A C7A 112.3(3) . . ?
H6AA C5A H6AB 107.9 . . ?
C7A C5A H6AA 109.1 . . ?
C7A C5A H6AB 109.1 . . ?
C4 C6 H5A 109.1 . . ?
C4 C6 H5B 109.1 . . ?
C4 C6 C8 112.6(3) . . ?
H5A C6 H5B 107.8 . . ?
C8 C6 H5A 109.1 . . ?
C8 C6 H5B 109.1 . . ?
C21A C29A C31A 107.0(3) . . ?
C32A C29A C21A 111.9(3) . . ?
C32A C29A C31A 108.3(3) . . ?
C30A C29A C21A 111.8(3) . . ?
C30A C29A C32A 108.6(3) . . ?
C30A C29A C31A 109.3(3) . . ?
C11A C9A H10A 109.7 . . ?
C11A C9A H10B 109.7 . . ?
C11A C9A C7A 109.7(3) . . ?
H10A C9A H10B 108.2 . . ?
C7A C9A H10A 109.7 . . ?
C7A C9A H10B 109.7 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C5A C7A H8AA 109.4 . . ?
C5A C7A H8AB 109.4 . . ?
C9A C7A C5A 111.0(3) . . ?
C9A C7A H8AA 109.4 . . ?
C9A C7A H8AB 109.4 . . ?
H8AA C7A H8AB 108.0 . . ?
C10 C8 C6 110.3(3) . . ?
C10 C8 H7A 109.6 . . ?
C10 C8 H7B 109.6 . . ?
C6 C8 H7A 109.6 . . ?
C6 C8 H7B 109.6 . . ?
H7A C8 H7B 108.1 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N5 C11 H12C 109.6 . . ?
N5 C11 H12D 109.6 . . ?
H12C C11 H12D 108.1 . . ?
C9 C11 N5 110.2(3) . . ?
C9 C11 H12C 109.6 . . ?
C9 C11 H12D 109.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C29 C32 H32D 109.5 . . ?
C29 C32 H32E 109.5 . . ?
C29 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
H20B C201 H20C 109.5 . . ?
H20B C201 H20D 109.5 . . ?
H20C C201 H20D 109.5 . . ?
C200 C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
C200 C201 H20D 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C28 H28D 109.5 . . ?
C25 C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C201 C200 C202 118.6(4) . . ?
O200 C200 C201 120.6(5) . . ?
O200 C200 C202 120.8(5) . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C200 C202 H20E 109.5 . . ?
C200 C202 H20F 109.5 . . ?
C200 C202 H20G 109.5 . . ?
H20E C202 H20F 109.5 . . ?
H20E C202 H20G 109.5 . . ?
H20F C202 H20G 109.5 . . ?
O100 C100 C101 121.7(5) . . ?
O100 C100 C102 120.4(6) . . ?
C102 C100 C101 117.9(5) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C11 C9 H10C 107.3 . . ?
C11 C9 H10D 107.3 . . ?
H10C C9 H10D 106.9 . . ?
C7 C9 C11 120.2(4) . . ?
C7 C9 H10C 107.3 . . ?
C7 C9 H10D 107.3 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
C100 C101 H10G 109.5 . . ?
H10E C101 H10F 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C5 C7 H8A 108.1 . . ?
C5 C7 H8B 108.1 . . ?
C9 C7 C5 116.6(4) . . ?
C9 C7 H8A 108.1 . . ?
C9 C7 H8B 108.1 . . ?
H8A C7 H8B 107.3 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
C100 C102 H10J 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?

_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_sh_0025n_0m
_database_code_depnum_ccdc_archive 'CCDC 1993282'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_sh_0025n_0m         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.3 Ratio
RESPONSE: The error results from a small, unresovable rotational disorder in one of the tBu groups. (less than 10 %)
;
_vrf_PLAT230_sh_0025n_0m         
;
PROBLEM: Hirshfeld Test Diff for    C25A     --C28A     .        7.6 s.u.
RESPONSE: The error results from a small, unresovable rotational disorder in one of the tBu groups. (less than 10 %)
;
# Added during the CSD deposition process: Wednesday 05 January 2022 12:51 PM
# end Validation Reply Form

_audit_creation_date             2022-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H76 Mn N14, F6 P'
_chemical_formula_sum            'C64 H76 F6 Mn N14 P'
_chemical_formula_weight         1241.29
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8631(5)
_cell_length_b                   30.7863(10)
_cell_length_c                   17.6752(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.8520(10)
_cell_angle_gamma                90
_cell_volume                     7453.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10317
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.9317.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            120957
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10290
_reflns_number_total             13104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Apex3 suite, 2019'
_computing_data_collection       'Bruker Apex3 suite, 2019'
_computing_data_reduction        'Bruker Apex3 suite, 2019'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13104
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.034
_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)+(0.0983P)²+26.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2336
_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. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C7(H7A,H7B), C12(H12A,H12B), C9(H9A,H9B),
 C11A(H11C,H11D), C6A(H6AA,H6AB), C6(H6A,H6B), C12A(H12C,H12D), C10(H10A,H10B),
 C5A(H5AA,H5AB), C8(H8A,H8B), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C7A(H7AA,H7AB),
 C10A(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C20(H20), C15A(H15A), C17A(H17A), C15(H15), C20A(H20A), C17(H17),
 C22A(H22A)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C32A(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C31A(H31D,H31E,H31F), C32(H32D,H32E,H32F), C26A(H26A,H26B,H26C),
 C28A(H28D,H28E,H28F), C26(H26D,H26E,H26F), C30A(H30D,H30E,H30F), C27A(H27A,
 H27B,H27C), C27(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.58535(4) 0.61447(2) 0.29724(3) 0.01584(16) Uani 1 1 d . . . . .
P1 P 0.71009(17) 0.60965(5) 0.81381(9) 0.0658(6) Uani 1 1 d . . . . .
N10 N 0.4430(2) 0.61466(10) 0.29548(18) 0.0171(6) Uani 1 1 d . . . . .
N10A N 0.7279(2) 0.61456(10) 0.29794(18) 0.0189(7) Uani 1 1 d . . . . .
N1 N 0.5292(2) 0.64500(10) 0.45151(18) 0.0187(7) Uani 1 1 d . . . . .
N5 N 0.6537(2) 0.65562(10) 0.53077(18) 0.0190(7) Uani 1 1 d . . . . .
N3 N 0.5585(2) 0.65817(11) 0.52434(18) 0.0208(7) Uani 1 1 d . . . . .
F1 F 0.7745(3) 0.58819(12) 0.7578(2) 0.0688(10) Uani 1 1 d . . . . .
N1A N 0.6793(2) 0.52605(10) 0.3498(2) 0.0231(7) Uani 1 1 d . . . . .
N2A N 0.6606(2) 0.70357(11) 0.2484(2) 0.0241(7) Uani 1 1 d . . . . .
N6A N 0.5498(3) 0.74896(11) 0.2346(2) 0.0270(8) Uani 1 1 d . . . . .
F5 F 0.6218(3) 0.61350(11) 0.7428(2) 0.0704(11) Uani 1 1 d . . . . .
N2 N 0.4733(2) 0.58352(12) 0.14098(19) 0.0270(8) Uani 1 1 d . . . . .
N6 N 0.5699(3) 0.56606(13) 0.0681(2) 0.0297(8) Uani 1 1 d . . . . .
F3 F 0.6705(3) 0.56291(11) 0.83285(19) 0.0681(11) Uani 1 1 d . . . . .
N5A N 0.5748(3) 0.48381(11) 0.3793(2) 0.0264(8) Uani 1 1 d . . . . .
N4A N 0.6424(3) 0.74546(11) 0.2302(2) 0.0304(8) Uani 1 1 d . . . . .
N3A N 0.6694(3) 0.48585(11) 0.3775(2) 0.0303(8) Uani 1 1 d . . . . .
C1 C 0.6030(3) 0.63436(12) 0.4104(2) 0.0173(7) Uani 1 1 d . . . . .
C1A C 0.5953(3) 0.55054(12) 0.3349(2) 0.0192(8) Uani 1 1 d . . . . .
C3 C 0.6865(3) 0.64157(12) 0.4661(2) 0.0174(8) Uani 1 1 d . . . . .
N4 N 0.4762(3) 0.56710(15) 0.0704(2) 0.0367(9) Uani 1 1 d . . . . .
F4 F 0.7447(4) 0.65697(12) 0.7927(2) 0.0884(15) Uani 1 1 d . . . . .
C23 C 0.4272(3) 0.64086(12) 0.4278(2) 0.0191(8) Uani 1 1 d . . . . .
C14 C 0.2756(3) 0.60860(13) 0.2540(2) 0.0240(8) Uani 1 1 d . . . . .
C2A C 0.5827(3) 0.67967(12) 0.2646(2) 0.0192(8) Uani 1 1 d . . . . .
C2 C 0.5619(3) 0.59309(13) 0.1840(2) 0.0216(8) Uani 1 1 d . . . . .
C4A C 0.5087(3) 0.71162(13) 0.2548(2) 0.0240(9) Uani 1 1 d . . . . .
C13 C 0.3708(3) 0.60394(13) 0.2351(2) 0.0205(8) Uani 1 1 d . . . . .
C19 C 0.2897(3) 0.62261(12) 0.3327(2) 0.0200(8) Uani 1 1 d . . . . .
C24 C 0.3921(3) 0.62612(12) 0.3540(2) 0.0173(8) Uani 1 1 d . . . . .
C24A C 0.7924(3) 0.58047(13) 0.3157(2) 0.0218(8) Uani 1 1 d . . . . .
C22 C 0.3627(3) 0.65117(13) 0.4778(2) 0.0230(8) Uani 1 1 d . . . . .
H22 H 0.3880 0.6619 0.5272 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2259(3) 0.63232(13) 0.3834(2) 0.0246(9) Uani 1 1 d . . . . .
H20 H 0.1576 0.6295 0.3677 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6258(3) 0.58096(13) 0.1321(2) 0.0238(8) Uani 1 1 d . . . . .
C5 C 0.7931(3) 0.63436(14) 0.4672(2) 0.0242(9) Uani 1 1 d . . . . .
H5A H 0.8136 0.6493 0.4228 0.029 Uiso 1 1 calc R . . . .
H5B H 0.8051 0.6029 0.4618 0.029 Uiso 1 1 calc R . . . .
C13A C 0.7855(3) 0.64822(13) 0.2790(2) 0.0221(8) Uani 1 1 d . . . . .
C21 C 0.2618(3) 0.64635(14) 0.4579(2) 0.0276(9) Uani 1 1 d . . . . .
C3A C 0.5263(3) 0.52087(12) 0.3553(2) 0.0234(8) Uani 1 1 d . . . . .
C19A C 0.8889(3) 0.59172(14) 0.3076(2) 0.0247(9) Uani 1 1 d . . . . .
C18A C 0.7597(3) 0.69034(14) 0.2546(2) 0.0259(9) Uani 1 1 d . . . . .
C14A C 0.8850(3) 0.63629(14) 0.2840(2) 0.0249(9) Uani 1 1 d . . . . .
C23A C 0.7752(3) 0.53848(13) 0.3390(3) 0.0258(9) Uani 1 1 d . . . . .
C15A C 0.9560(3) 0.66577(15) 0.2694(3) 0.0310(10) Uani 1 1 d . . . . .
H15A H 1.0224 0.6570 0.2746 0.037 Uiso 1 1 calc R . . . .
C11 C 0.7124(3) 0.66626(14) 0.6047(2) 0.0253(9) Uani 1 1 d . . . . .
H11A H 0.6768 0.6581 0.6470 0.030 Uiso 1 1 calc R . . . .
H11B H 0.7258 0.6978 0.6079 0.030 Uiso 1 1 calc R . . . .
F2 F 0.7958(4) 0.60577(17) 0.8840(2) 0.1047(17) Uani 1 1 d . . . . .
C7 C 0.8554(3) 0.65084(16) 0.5407(2) 0.0300(10) Uani 1 1 d . . . . .
H7A H 0.9202 0.6367 0.5469 0.036 Uiso 1 1 calc R . . . .
H7B H 0.8652 0.6826 0.5366 0.036 Uiso 1 1 calc R . . . .
C16A C 0.9302(3) 0.70780(16) 0.2473(3) 0.0376(11) Uani 1 1 d . . . . .
C18 C 0.3786(3) 0.58980(15) 0.1613(2) 0.0296(10) Uani 1 1 d . . . . .
C17A C 0.8311(3) 0.71922(16) 0.2391(3) 0.0359(11) Uani 1 1 d . . . . .
H17A H 0.8122 0.7477 0.2223 0.043 Uiso 1 1 calc R . . . .
C15 C 0.1926(3) 0.60089(17) 0.2002(3) 0.0373(11) Uani 1 1 d . . . . .
H15 H 0.1297 0.6048 0.2141 0.045 Uiso 1 1 calc R . . . .
C20A C 0.9646(3) 0.56142(16) 0.3177(3) 0.0370(11) Uani 1 1 d . . . . .
H20A H 1.0288 0.5701 0.3118 0.044 Uiso 1 1 calc R . . . .
F6 F 0.6429(5) 0.63148(14) 0.8689(3) 0.1074(19) Uani 1 1 d . . . . .
C12 C 0.6029(4) 0.55021(18) -0.0030(3) 0.0378(11) Uani 1 1 d . . . . .
H12A H 0.5944 0.5734 -0.0424 0.045 Uiso 1 1 calc R . . . .
H12B H 0.5632 0.5249 -0.0233 0.045 Uiso 1 1 calc R . . . .
C9 C 0.8066(3) 0.64126(14) 0.6107(2) 0.0269(9) Uani 1 1 d . . . . .
H9A H 0.7933 0.6098 0.6135 0.032 Uiso 1 1 calc R . . . .
H9B H 0.8505 0.6498 0.6579 0.032 Uiso 1 1 calc R . . . .
C11A C 0.5341(3) 0.44302(14) 0.4049(3) 0.0356(11) Uani 1 1 d . . . . .
H11C H 0.5793 0.4306 0.4484 0.043 Uiso 1 1 calc R . . . .
H11D H 0.5259 0.4216 0.3627 0.043 Uiso 1 1 calc R . . . .
C6A C 0.4043(3) 0.71232(15) 0.2675(3) 0.0345(11) Uani 1 1 d . . . . .
H6AA H 0.4018 0.7083 0.3227 0.041 Uiso 1 1 calc R . . . .
H6AB H 0.3692 0.6877 0.2397 0.041 Uiso 1 1 calc R . . . .
C6 C 0.7342(3) 0.58065(18) 0.1359(3) 0.0367(11) Uani 1 1 d . . . . .
H6A H 0.7623 0.5575 0.1714 0.044 Uiso 1 1 calc R . . . .
H6B H 0.7610 0.6088 0.1567 0.044 Uiso 1 1 calc R . . . .
C12A C 0.5032(4) 0.79182(14) 0.2200(3) 0.0393(12) Uani 1 1 d . . . . .
H12C H 0.4824 0.7960 0.1643 0.047 Uiso 1 1 calc R . . . .
H12D H 0.5500 0.8151 0.2388 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7077(4) 0.53759(17) 0.0144(3) 0.0395(12) Uani 1 1 d . . . . .
H10A H 0.7144 0.5107 0.0456 0.047 Uiso 1 1 calc R . . . .
H10B H 0.7333 0.5317 -0.0339 0.047 Uiso 1 1 calc R . . . .
C5A C 0.4184(3) 0.52280(14) 0.3570(3) 0.0336(10) Uani 1 1 d . . . . .
H5AA H 0.3854 0.5350 0.3080 0.040 Uiso 1 1 calc R . . . .
H5AB H 0.4063 0.5427 0.3985 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2957(3) 0.58211(19) 0.1087(3) 0.0427(13) Uani 1 1 d . . . . .
H17 H 0.3028 0.5727 0.0586 0.051 Uiso 1 1 calc R . . . .
C22A C 0.8521(3) 0.50847(15) 0.3491(3) 0.0407(12) Uani 1 1 d . . . . .
H22A H 0.8398 0.4799 0.3654 0.049 Uiso 1 1 calc R . . . .
C29 C 0.1914(4) 0.6551(2) 0.5152(3) 0.0444(13) Uani 1 1 d . . . . .
C16 C 0.2015(4) 0.5877(2) 0.1269(3) 0.0492(15) Uani 1 1 d . . . . .
C21A C 0.9468(4) 0.51919(18) 0.3360(4) 0.0483(14) Uani 1 1 d . . . . .
C8 C 0.7646(3) 0.5731(2) 0.0568(3) 0.0440(13) Uani 1 1 d . . . . .
H8A H 0.7548 0.6002 0.0265 0.053 Uiso 1 1 calc R . . . .
H8B H 0.8349 0.5657 0.0635 0.053 Uiso 1 1 calc R . . . .
C25A C 1.0087(4) 0.7412(2) 0.2336(4) 0.0520(15) Uani 1 1 d . . . . .
C8A C 0.3520(4) 0.75491(17) 0.2404(4) 0.0517(15) Uani 1 1 d . . . . .
H8AA H 0.3322 0.7539 0.1841 0.062 Uiso 1 1 calc R . . . .
H8AB H 0.2921 0.7578 0.2641 0.062 Uiso 1 1 calc R . . . .
C9A C 0.4367(4) 0.45253(17) 0.4293(4) 0.0525(15) Uani 1 1 d . . . . .
H9AA H 0.4033 0.4249 0.4374 0.063 Uiso 1 1 calc R . . . .
H9AB H 0.4469 0.4686 0.4784 0.063 Uiso 1 1 calc R . . . .
C7A C 0.3741(4) 0.47895(17) 0.3697(4) 0.0564(17) Uani 1 1 d . . . . .
H7AA H 0.3093 0.4833 0.3856 0.068 Uiso 1 1 calc R . . . .
H7AB H 0.3641 0.4627 0.3208 0.068 Uiso 1 1 calc R . . . .
C10A C 0.4164(4) 0.79377(17) 0.2610(4) 0.0510(14) Uani 1 1 d . . . . .
H10C H 0.3790 0.8207 0.2466 0.061 Uiso 1 1 calc R . . . .
H10D H 0.4384 0.7943 0.3170 0.061 Uiso 1 1 calc R . . . .
C25 C 0.1101(4) 0.5805(3) 0.0663(4) 0.077(2) Uani 1 1 d . . . . .
C29A C 1.0279(4) 0.4845(2) 0.3423(4) 0.0618(17) Uani 1 1 d . . . . .
C30 C 0.2412(5) 0.6629(3) 0.5942(4) 0.092(3) Uani 1 1 d . . . . .
H30A H 0.2816 0.6377 0.6118 0.137 Uiso 1 1 calc GR . . . .
H30B H 0.1923 0.6674 0.6280 0.137 Uiso 1 1 calc GR . . . .
H30C H 0.2826 0.6888 0.5950 0.137 Uiso 1 1 calc GR . . . .
C28 C 0.0389(5) 0.6134(3) 0.0671(5) 0.089(3) Uani 1 1 d . . . . .
H28A H 0.0255 0.6174 0.1195 0.133 Uiso 1 1 calc GR . . . .
H28B H -0.0213 0.6048 0.0338 0.133 Uiso 1 1 calc GR . . . .
H28C H 0.0632 0.6407 0.0486 0.133 Uiso 1 1 calc GR . . . .
C32A C 0.9905(5) 0.4451(2) 0.2966(5) 0.082(2) Uani 1 1 d . . . . .
H32A H 0.9376 0.4318 0.3195 0.123 Uiso 1 1 calc GR . . . .
H32B H 1.0436 0.4241 0.2967 0.123 Uiso 1 1 calc GR . . . .
H32C H 0.9658 0.4538 0.2438 0.123 Uiso 1 1 calc GR . . . .
C31 C 0.1098(5) 0.6817(4) 0.4857(4) 0.102(3) Uani 1 1 d . . . . .
H31A H 0.1331 0.7098 0.4696 0.152 Uiso 1 1 calc GR . . . .
H31B H 0.0689 0.6863 0.5255 0.152 Uiso 1 1 calc GR . . . .
H31C H 0.0714 0.6672 0.4416 0.152 Uiso 1 1 calc GR . . . .
C31A C 1.0577(8) 0.4734(4) 0.4254(6) 0.142(5) Uani 1 1 d . . . . .
H31D H 1.0814 0.4996 0.4538 0.214 Uiso 1 1 calc GR . . . .
H31E H 1.1098 0.4516 0.4305 0.214 Uiso 1 1 calc GR . . . .
H31F H 1.0014 0.4618 0.4462 0.214 Uiso 1 1 calc GR . . . .
C32 C 0.1371(6) 0.6095(3) 0.5278(4) 0.080(2) Uani 1 1 d . . . . .
H32D H 0.0939 0.6015 0.4806 0.119 Uiso 1 1 calc GR . . . .
H32E H 0.0985 0.6127 0.5695 0.119 Uiso 1 1 calc GR . . . .
H32F H 0.1861 0.5867 0.5410 0.119 Uiso 1 1 calc GR . . . .
C26A C 1.0804(6) 0.7471(3) 0.3046(5) 0.086(2) Uani 1 1 d . U . . .
H26A H 1.0458 0.7545 0.3472 0.129 Uiso 1 1 calc GR . . . .
H26B H 1.1257 0.7706 0.2969 0.129 Uiso 1 1 calc GR . . . .
H26C H 1.1171 0.7201 0.3164 0.129 Uiso 1 1 calc GR . . . .
C28A C 0.9711(6) 0.7803(3) 0.1974(5) 0.087(2) Uani 1 1 d . U . . .
H28D H 0.9315 0.7734 0.1481 0.131 Uiso 1 1 calc GR . . . .
H28E H 1.0254 0.7992 0.1891 0.131 Uiso 1 1 calc GR . . . .
H28F H 0.9307 0.7952 0.2302 0.131 Uiso 1 1 calc GR . . . .
C26 C 0.1288(6) 0.5615(4) -0.0045(5) 0.129(5) Uani 1 1 d . . . . .
H26D H 0.1669 0.5818 -0.0308 0.194 Uiso 1 1 calc GR . . . .
H26E H 0.0667 0.5552 -0.0373 0.194 Uiso 1 1 calc GR . . . .
H26F H 0.1657 0.5344 0.0063 0.194 Uiso 1 1 calc GR . . . .
C30A C 1.1161(6) 0.4996(3) 0.3108(7) 0.116(4) Uani 1 1 d . . . . .
H30D H 1.0964 0.5107 0.2587 0.173 Uiso 1 1 calc GR . . . .
H30E H 1.1614 0.4753 0.3097 0.173 Uiso 1 1 calc GR . . . .
H30F H 1.1482 0.5228 0.3433 0.173 Uiso 1 1 calc GR . . . .
C27A C 1.0740(6) 0.7208(3) 0.1761(5) 0.089(2) Uani 1 1 d . U . . .
H27A H 1.1007 0.6929 0.1963 0.134 Uiso 1 1 calc GR . . . .
H27B H 1.1276 0.7406 0.1704 0.134 Uiso 1 1 calc GR . . . .
H27C H 1.0338 0.7162 0.1261 0.134 Uiso 1 1 calc GR . . . .
C27 C 0.0535(7) 0.5390(3) 0.0971(7) 0.127(4) Uani 1 1 d . . . . .
H27D H 0.0994 0.5149 0.1089 0.191 Uiso 1 1 calc GR . . . .
H27E H -0.0001 0.5300 0.0574 0.191 Uiso 1 1 calc GR . . . .
H27F H 0.0271 0.5473 0.1434 0.191 Uiso 1 1 calc GR . . . .


_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 N10 1.968(3) . ?
Mn1 N10A 1.974(3) . ?
Mn1 C1 2.070(4) . ?
Mn1 C1A 2.075(4) . ?
Mn1 C2A 2.087(4) . ?
Mn1 C2 2.084(4) . ?
P1 F1 1.577(4) . ?
P1 F5 1.617(5) . ?
P1 F3 1.594(4) . ?
P1 F4 1.596(4) . ?
P1 F2 1.585(6) . ?
P1 F6 1.595(4) . ?
N10 C13 1.387(5) . ?
N10 C24 1.386(5) . ?
N10A C24A 1.383(5) . ?
N10A C13A 1.381(5) . ?
N1 N3 1.351(4) . ?
N1 C1 1.382(5) . ?
N1 C23 1.417(5) . ?
N5 N3 1.310(5) . ?
N5 C3 1.364(5) . ?
N5 C11 1.465(5) . ?
N1A N3A 1.346(5) . ?
N1A C1A 1.378(5) . ?
N1A C23A 1.424(5) . ?
N2A N4A 1.344(5) . ?
N2A C2A 1.373(5) . ?
N2A C18A 1.421(5) . ?
N6A N4A 1.303(5) . ?
N6A C4A 1.355(5) . ?
N6A C12A 1.474(5) . ?
N2 N4 1.353(5) . ?
N2 C2 1.374(5) . ?
N2 C18 1.427(5) . ?
N6 N4 1.306(5) . ?
N6 C4 1.348(5) . ?
N6 C12 1.485(5) . ?
N5A N3A 1.318(5) . ?
N5A C3A 1.359(5) . ?
N5A C11A 1.476(5) . ?
C1 C3 1.416(5) . ?
C1A C3A 1.409(6) . ?
C3 C5 1.492(5) . ?
C23 C24 1.396(5) . ?
C23 C22 1.386(5) . ?
C14 C13 1.417(5) . ?
C14 C19 1.440(6) . ?
C14 C15 1.396(6) . ?
C2A C4A 1.412(6) . ?
C2 C4 1.420(6) . ?
C4A C6A 1.499(6) . ?
C13 C18 1.394(6) . ?
C19 C24 1.415(5) . ?
C19 C20 1.386(6) . ?
C24A C19A 1.411(6) . ?
C24A C23A 1.389(6) . ?
C22 C21 1.397(6) . ?
C20 C21 1.401(6) . ?
C4 C6 1.494(6) . ?
C5 C7 1.530(6) . ?
C13A C18A 1.396(6) . ?
C13A C14A 1.417(6) . ?
C21 C29 1.535(6) . ?
C3A C5A 1.501(6) . ?
C19A C14A 1.432(6) . ?
C19A C20A 1.395(6) . ?
C18A C17A 1.389(6) . ?
C14A C15A 1.392(6) . ?
C23A C22A 1.401(6) . ?
C15A C16A 1.383(7) . ?
C11 C9 1.505(6) . ?
C7 C9 1.528(6) . ?
C16A C17A 1.404(6) . ?
C16A C25A 1.542(6) . ?
C18 C17 1.384(6) . ?
C15 C16 1.381(7) . ?
C20A C21A 1.371(7) . ?
C12 C10 1.490(7) . ?
C11A C9A 1.508(7) . ?
C6A C8A 1.539(6) . ?
C6 C8 1.539(6) . ?
C12A C10A 1.499(7) . ?
C10 C8 1.482(7) . ?
C5A C7A 1.514(6) . ?
C17 C16 1.404(7) . ?
C22A C21A 1.408(7) . ?
C29 C30 1.477(8) . ?
C29 C31 1.428(9) . ?
C29 C32 1.627(9) . ?
C16 C25 1.543(7) . ?
C21A C29A 1.542(7) . ?
C25A C26A 1.487(10) . ?
C25A C28A 1.424(9) . ?
C25A C27A 1.591(10) . ?
C8A C10A 1.503(8) . ?
C9A C7A 1.498(8) . ?
C25 C28 1.415(9) . ?
C25 C26 1.442(9) . ?
C25 C27 1.636(14) . ?
C29A C32A 1.503(9) . ?
C29A C31A 1.503(12) . ?
C29A C30A 1.493(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Mn1 N10A 179.41(14) . . ?
N10 Mn1 C1 89.06(14) . . ?
N10 Mn1 C1A 91.41(14) . . ?
N10 Mn1 C2A 91.01(14) . . ?
N10 Mn1 C2 88.74(14) . . ?
N10A Mn1 C1 91.39(14) . . ?
N10A Mn1 C1A 88.99(14) . . ?
N10A Mn1 C2A 88.61(14) . . ?
N10A Mn1 C2 90.83(14) . . ?
C1 Mn1 C1A 88.77(14) . . ?
C1 Mn1 C2A 88.67(14) . . ?
C1 Mn1 C2 177.48(15) . . ?
C1A Mn1 C2A 176.45(15) . . ?
C1A Mn1 C2 90.06(15) . . ?
C2 Mn1 C2A 92.59(15) . . ?
F1 P1 F5 88.7(2) . . ?
F1 P1 F3 90.0(2) . . ?
F1 P1 F4 90.9(2) . . ?
F1 P1 F2 91.8(3) . . ?
F1 P1 F6 178.7(3) . . ?
F3 P1 F5 89.2(2) . . ?
F3 P1 F4 177.3(3) . . ?
F3 P1 F6 90.0(2) . . ?
F4 P1 F5 88.3(2) . . ?
F2 P1 F5 179.4(3) . . ?
F2 P1 F3 90.4(3) . . ?
F2 P1 F4 92.1(3) . . ?
F2 P1 F6 89.5(3) . . ?
F6 P1 F5 90.0(3) . . ?
F6 P1 F4 89.0(2) . . ?
C13 N10 Mn1 128.0(3) . . ?
C24 N10 Mn1 127.9(3) . . ?
C24 N10 C13 104.2(3) . . ?
C24A N10A Mn1 127.7(3) . . ?
C13A N10A Mn1 128.0(3) . . ?
C13A N10A C24A 104.3(3) . . ?
N3 N1 C1 115.7(3) . . ?
N3 N1 C23 116.6(3) . . ?
C1 N1 C23 127.5(3) . . ?
N3 N5 C3 114.0(3) . . ?
N3 N5 C11 118.5(3) . . ?
C3 N5 C11 127.4(3) . . ?
N5 N3 N1 102.5(3) . . ?
N3A N1A C1A 116.2(3) . . ?
N3A N1A C23A 116.5(3) . . ?
C1A N1A C23A 127.3(3) . . ?
N4A N2A C2A 116.1(3) . . ?
N4A N2A C18A 115.9(3) . . ?
C2A N2A C18A 127.8(3) . . ?
N4A N6A C4A 113.8(3) . . ?
N4A N6A C12A 118.2(3) . . ?
C4A N6A C12A 127.9(4) . . ?
N4 N2 C2 116.1(3) . . ?
N4 N2 C18 116.3(3) . . ?
C2 N2 C18 127.6(3) . . ?
N4 N6 C4 114.3(3) . . ?
N4 N6 C12 118.1(4) . . ?
C4 N6 C12 127.6(4) . . ?
N3A N5A C3A 113.5(3) . . ?
N3A N5A C11A 118.4(3) . . ?
C3A N5A C11A 128.0(4) . . ?
N6A N4A N2A 102.4(3) . . ?
N5A N3A N1A 102.1(3) . . ?
N1 C1 Mn1 126.2(3) . . ?
N1 C1 C3 100.9(3) . . ?
C3 C1 Mn1 132.9(3) . . ?
N1A C1A Mn1 126.3(3) . . ?
N1A C1A C3A 100.6(3) . . ?
C3A C1A Mn1 133.0(3) . . ?
N5 C3 C1 106.9(3) . . ?
N5 C3 C5 119.5(3) . . ?
C1 C3 C5 133.5(3) . . ?
N6 N4 N2 102.0(3) . . ?
C24 C23 N1 119.6(3) . . ?
C22 C23 N1 120.2(4) . . ?
C22 C23 C24 120.2(4) . . ?
C13 C14 C19 105.4(3) . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 C19 133.2(4) . . ?
N2A C2A Mn1 126.3(3) . . ?
N2A C2A C4A 100.4(3) . . ?
C4A C2A Mn1 133.3(3) . . ?
N2 C2 Mn1 126.4(3) . . ?
N2 C2 C4 100.3(3) . . ?
C4 C2 Mn1 133.1(3) . . ?
N6A C4A C2A 107.3(3) . . ?
N6A C4A C6A 118.8(4) . . ?
C2A C4A C6A 133.7(4) . . ?
N10 C13 C14 112.5(3) . . ?
N10 C13 C18 130.0(4) . . ?
C18 C13 C14 117.6(4) . . ?
C24 C19 C14 105.2(3) . . ?
C20 C19 C14 133.2(4) . . ?
C20 C19 C24 121.6(4) . . ?
N10 C24 C23 129.5(3) . . ?
N10 C24 C19 112.8(3) . . ?
C23 C24 C19 117.7(3) . . ?
N10A C24A C19A 112.4(4) . . ?
N10A C24A C23A 129.7(4) . . ?
C23A C24A C19A 117.9(4) . . ?
C23 C22 C21 122.3(4) . . ?
C19 C20 C21 120.3(4) . . ?
N6 C4 C2 107.3(4) . . ?
N6 C4 C6 118.7(4) . . ?
C2 C4 C6 134.0(4) . . ?
C3 C5 C7 113.0(3) . . ?
N10A C13A C18A 129.9(4) . . ?
N10A C13A C14A 112.6(3) . . ?
C18A C13A C14A 117.4(4) . . ?
C22 C21 C20 117.8(4) . . ?
C22 C21 C29 121.9(4) . . ?
C20 C21 C29 120.3(4) . . ?
N5A C3A C1A 107.5(3) . . ?
N5A C3A C5A 118.3(4) . . ?
C1A C3A C5A 134.2(4) . . ?
C24A C19A C14A 105.7(3) . . ?
C20A C19A C24A 121.9(4) . . ?
C20A C19A C14A 132.2(4) . . ?
C13A C18A N2A 119.3(4) . . ?
C17A C18A N2A 120.7(4) . . ?
C17A C18A C13A 120.0(4) . . ?
C13A C14A C19A 105.1(3) . . ?
C15A C14A C13A 121.9(4) . . ?
C15A C14A C19A 133.0(4) . . ?
C24A C23A N1A 119.8(3) . . ?
C24A C23A C22A 119.3(4) . . ?
C22A C23A N1A 120.9(4) . . ?
C16A C15A C14A 120.2(4) . . ?
N5 C11 C9 107.8(3) . . ?
C9 C7 C5 111.2(3) . . ?
C15A C16A C17A 118.0(4) . . ?
C15A C16A C25A 120.6(4) . . ?
C17A C16A C25A 121.3(4) . . ?
C13 C18 N2 119.1(4) . . ?
C17 C18 N2 120.6(4) . . ?
C17 C18 C13 120.4(4) . . ?
C18A C17A C16A 122.3(4) . . ?
C16 C15 C14 120.5(4) . . ?
C21A C20A C19A 120.4(4) . . ?
N6 C12 C10 109.1(4) . . ?
C11 C9 C7 109.3(3) . . ?
N5A C11A C9A 108.9(4) . . ?
C4A C6A C8A 112.7(4) . . ?
C4 C6 C8 112.0(4) . . ?
N6A C12A C10A 108.3(4) . . ?
C8 C10 C12 109.8(4) . . ?
C3A C5A C7A 113.3(4) . . ?
C18 C17 C16 122.1(4) . . ?
C23A C22A C21A 122.4(5) . . ?
C21 C29 C32 107.0(5) . . ?
C30 C29 C21 113.6(4) . . ?
C30 C29 C32 99.7(6) . . ?
C31 C29 C21 114.0(5) . . ?
C31 C29 C30 118.8(6) . . ?
C31 C29 C32 100.8(6) . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 C25 120.8(4) . . ?
C17 C16 C25 121.1(5) . . ?
C20A C21A C22A 117.8(4) . . ?
C20A C21A C29A 121.3(5) . . ?
C22A C21A C29A 120.9(5) . . ?
C10 C8 C6 111.9(4) . . ?
C16A C25A C27A 108.7(6) . . ?
C26A C25A C16A 110.2(5) . . ?
C26A C25A C27A 102.4(6) . . ?
C28A C25A C16A 114.6(5) . . ?
C28A C25A C26A 115.2(7) . . ?
C28A C25A C27A 104.6(6) . . ?
C10A C8A C6A 111.6(5) . . ?
C7A C9A C11A 110.6(5) . . ?
C9A C7A C5A 112.5(5) . . ?
C12A C10A C8A 110.0(5) . . ?
C16 C25 C27 105.4(6) . . ?
C28 C25 C16 112.9(6) . . ?
C28 C25 C26 121.2(7) . . ?
C28 C25 C27 100.6(7) . . ?
C26 C25 C16 115.0(5) . . ?
C26 C25 C27 97.5(8) . . ?
C32A C29A C21A 109.4(5) . . ?
C31A C29A C21A 108.4(6) . . ?
C31A C29A C32A 111.3(7) . . ?
C30A C29A C21A 112.7(6) . . ?
C30A C29A C32A 106.6(7) . . ?
C30A C29A C31A 108.5(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.117 0.163 0.577 564.9 71.7 ?
2 0.609 0.337 0.077 564.9 72.1 ?
3 -0.553 0.663 0.923 564.9 71.6 ?
4 -0.062 0.837 0.423 564.9 72.0 ?
5 0.255 0.538 0.461 16.5 0.0 ?
6 0.255 0.962 0.961 16.5 0.0 ?
7 0.745 0.038 0.039 16.5 0.0 ?
8 0.745 0.462 0.539 16.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
