# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_23gtu238_h4l1trp_dmfwat_0m
_database_code_depnum_ccdc_archive 'CCDC 2513803'
loop_
_audit_author_name
_audit_author_address
'Yunus Zorlu'
;Gebze Technical University
T?rkiye
;
_audit_update_record             
;
2025-12-06 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H46 Mn2 N9 O14 P3, 1[C3H7NO], 2[H2O]'
_chemical_formula_sum            'C73 H57 Mn2 N10 O17 P3'
_chemical_formula_weight         1549.07
_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'
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      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                   13.670(3)
_cell_length_b                   15.542(3)
_cell_length_c                   17.631(4)
_cell_angle_alpha                78.702(5)
_cell_angle_beta                 76.263(5)
_cell_angle_gamma                83.265(5)
_cell_volume                     3558.3(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4446
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS)'
_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    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44553
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.140
_diffrn_reflns_theta_max         25.140
_diffrn_reflns_theta_min         1.207
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7193
_reflns_number_total             12605
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12605
_refine_ls_number_restraints     642
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.072
_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)+(0.1304P)²+5.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2685
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26),
  C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38),
 C39(H39), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C51(H51),
  C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
 C62(H62), C63(H63), C64(H64), C67(H67), C68(H68), C69(H69), C70(H70)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.76930(8) -0.04188(7) 0.62524(6) 0.0479(3) Uani 1 1 d . . . . .
Mn2 Mn 0.69857(8) 0.22030(6) -0.00952(6) 0.0453(3) Uani 1 1 d . . . . .
P1 P 0.88954(12) 0.51909(10) 0.32999(9) 0.0355(4) Uani 1 1 d . U . . .
P2 P 0.89273(12) 0.63980(10) 0.19269(9) 0.0344(4) Uani 1 1 d . U . . .
P3 P 0.71262(11) 0.58021(11) 0.28433(10) 0.0365(4) Uani 1 1 d . U . . .
O1 O 0.7937(5) 0.0829(3) 0.5669(3) 0.0706(15) Uani 1 1 d . U . . .
O2 O 0.7207(5) 0.0669(4) 0.4732(4) 0.0907(19) Uani 1 1 d . U . . .
O3 O 0.7577(4) 0.3704(4) -0.0618(4) 0.0746(15) Uani 1 1 d . U . . .
O4 O 0.8121(4) 0.2749(4) 0.0308(3) 0.0705(15) Uani 1 1 d . U . . .
O5 O 0.8250(4) 1.0988(3) -0.0239(3) 0.0579(13) Uani 1 1 d . U . . .
O6 O 0.6817(4) 1.0866(3) 0.0626(3) 0.0627(14) Uani 1 1 d . U . . .
O7 O 0.8313(5) 0.8780(4) 0.5418(4) 0.0885(18) Uani 1 1 d . U . . .
O8 O 0.7877(6) 0.7865(5) 0.6517(4) 0.102(2) Uani 1 1 d . U . . .
O9 O 0.6189(3) 0.6426(3) 0.3171(3) 0.0476(11) Uani 1 1 d . U . . .
O10 O 0.6616(3) 0.5046(3) 0.2628(2) 0.0394(10) Uani 1 1 d . U . . .
O11 O 0.9269(3) 0.7349(3) 0.1868(2) 0.0403(10) Uani 1 1 d . U . . .
O12 O 0.9392(3) 0.6238(3) 0.1047(2) 0.0408(10) Uani 1 1 d . U . . .
O13 O 0.9287(3) 0.4217(3) 0.3183(3) 0.0435(10) Uani 1 1 d . U . . .
O14 O 0.9295(3) 0.5240(3) 0.4060(2) 0.0413(10) Uani 1 1 d . U . . .
N1 N 0.9018(5) -0.0340(4) 0.6803(4) 0.0574(15) Uani 1 1 d . U . . .
N2 N 0.7103(4) -0.0399(3) 0.7534(3) 0.0458(13) Uani 1 1 d . U . . .
N3 N 0.6006(5) -0.0496(6) 0.6536(4) 0.084(2) Uani 1 1 d . U . . .
N4 N 0.5867(5) 0.2669(4) 0.0999(4) 0.0594(15) Uani 1 1 d . U . . .
N5 N 0.5400(5) 0.2384(4) -0.0291(4) 0.0546(14) Uani 1 1 d . U . . .
N6 N 0.7057(5) 0.2165(4) -0.1377(4) 0.0623(16) Uani 1 1 d . U . . .
N7 N 0.7714(4) 0.5326(3) 0.3504(3) 0.0396(12) Uani 1 1 d . U . . .
N8 N 0.7742(4) 0.6387(3) 0.2093(3) 0.0385(12) Uani 1 1 d . U . . .
N9 N 0.9493(3) 0.5785(3) 0.2545(3) 0.0369(11) Uani 1 1 d . U . . .
C1 C 0.9963(7) -0.0242(6) 0.6387(5) 0.076(2) Uani 1 1 d . U . . .
H1 H 1.012622 -0.033509 0.586446 0.091 Uiso 1 1 calc R U . . .
C2 C 1.0704(7) -0.0010(6) 0.6699(6) 0.088(2) Uani 1 1 d . U . . .
H2 H 1.135762 0.004497 0.639610 0.105 Uiso 1 1 calc R U . . .
C3 C 1.0464(8) 0.0137(7) 0.7454(6) 0.090(2) Uani 1 1 d . U . . .
H3 H 1.095531 0.029878 0.767371 0.109 Uiso 1 1 calc R U . . .
C4 C 0.9506(7) 0.0050(6) 0.7893(5) 0.079(2) Uani 1 1 d . U . . .
H4 H 0.933548 0.015323 0.841220 0.095 Uiso 1 1 calc R U . . .
C5 C 0.8792(6) -0.0194(5) 0.7553(4) 0.0574(17) Uani 1 1 d . U . . .
C6 C 0.7714(6) -0.0276(5) 0.7974(4) 0.0551(16) Uani 1 1 d . U . . .
C7 C 0.7365(7) -0.0242(6) 0.8771(5) 0.073(2) Uani 1 1 d . U . . .
H7 H 0.780030 -0.017685 0.908495 0.088 Uiso 1 1 calc R U . . .
C8 C 0.6346(8) -0.0308(6) 0.9081(5) 0.084(2) Uani 1 1 d . U . . .
H8 H 0.609034 -0.027920 0.961447 0.101 Uiso 1 1 calc R U . . .
C9 C 0.5716(7) -0.0411(5) 0.8634(4) 0.0652(19) Uani 1 1 d . U . . .
H9 H 0.502856 -0.045107 0.884962 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6113(5) -0.0458(4) 0.7846(4) 0.0500(16) Uani 1 1 d . U . . .
C11 C 0.5502(6) -0.0547(5) 0.7289(5) 0.0580(17) Uani 1 1 d . U . . .
C12 C 0.4504(6) -0.0685(6) 0.7518(6) 0.076(2) Uani 1 1 d . U . . .
H12 H 0.418061 -0.073548 0.805053 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3977(9) -0.0750(8) 0.6968(7) 0.117(3) Uani 1 1 d . U . . .
H13 H 0.328646 -0.081518 0.711615 0.141 Uiso 1 1 calc R U . . .
C14 C 0.4470(9) -0.0717(10) 0.6211(8) 0.138(3) Uani 1 1 d . U . . .
H14 H 0.412814 -0.079064 0.583269 0.165 Uiso 1 1 calc R U . . .
C15 C 0.5500(8) -0.0573(9) 0.5987(7) 0.123(3) Uani 1 1 d . U . . .
H15 H 0.583448 -0.053014 0.545795 0.148 Uiso 1 1 calc R U . . .
C16 C 0.7682(6) 0.1090(5) 0.5018(5) 0.0609(18) Uani 1 1 d . U . . .
C17 C 0.8069(5) 0.1941(4) 0.4545(4) 0.0493(15) Uani 1 1 d . U . . .
C18 C 0.7853(7) 0.2282(5) 0.3823(5) 0.073(2) Uani 1 1 d . U . . .
H18 H 0.744708 0.198470 0.362181 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8227(7) 0.3061(5) 0.3386(5) 0.072(2) Uani 1 1 d . U . . .
H19 H 0.805558 0.329843 0.290359 0.086 Uiso 1 1 calc R U . . .
C20 C 0.8842(5) 0.3470(4) 0.3669(4) 0.0455(15) Uani 1 1 d . U . . .
C21 C 0.9075(5) 0.3154(5) 0.4389(4) 0.0522(16) Uani 1 1 d . U . . .
H21 H 0.948885 0.345093 0.458290 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8685(6) 0.2390(5) 0.4817(4) 0.0573(18) Uani 1 1 d . U . . .
H22 H 0.884085 0.216829 0.530735 0.069 Uiso 1 1 calc R U . . .
C23 C 0.8204(7) 0.8013(6) 0.5800(6) 0.072(2) Uani 1 1 d . U . . .
C24 C 0.8495(6) 0.7261(5) 0.5345(5) 0.0583(17) Uani 1 1 d . U . . .
C25 C 0.8925(6) 0.7457(5) 0.4542(5) 0.0648(19) Uani 1 1 d . U . . .
H25 H 0.903757 0.803645 0.430520 0.078 Uiso 1 1 calc R U . . .
C26 C 0.9191(6) 0.6793(5) 0.4089(5) 0.0592(18) Uani 1 1 d . U . . .
H26 H 0.946855 0.691622 0.354819 0.071 Uiso 1 1 calc R U . . .
C27 C 0.9023(5) 0.5941(4) 0.4479(4) 0.0458(15) Uani 1 1 d . U . . .
C28 C 0.8632(5) 0.5736(5) 0.5271(4) 0.0519(16) Uani 1 1 d . U . . .
H28 H 0.854727 0.515483 0.551691 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8360(6) 0.6419(5) 0.5707(5) 0.0582(17) Uani 1 1 d . U . . .
H29 H 0.808412 0.629450 0.624863 0.070 Uiso 1 1 calc R U . . .
C30 C 0.7676(6) 1.0567(5) 0.0352(4) 0.0505(15) Uani 1 1 d . U . . .
C31 C 0.8074(5) 0.9678(4) 0.0722(4) 0.0426(14) Uani 1 1 d . U . . .
C32 C 0.9000(5) 0.9295(4) 0.0384(4) 0.0504(16) Uani 1 1 d . U . . .
H32 H 0.936629 0.957192 -0.009854 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9387(5) 0.8510(4) 0.0752(4) 0.0472(16) Uani 1 1 d . U . . .
H33 H 1.001263 0.825755 0.052599 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8830(5) 0.8104(4) 0.1463(4) 0.0392(13) Uani 1 1 d . U . . .
C35 C 0.7905(5) 0.8447(4) 0.1801(4) 0.0506(16) Uani 1 1 d . U . . .
H35 H 0.753491 0.815800 0.227609 0.061 Uiso 1 1 calc R U . . .
C36 C 0.7525(5) 0.9239(5) 0.1421(4) 0.0548(17) Uani 1 1 d . U . . .
H36 H 0.688880 0.947719 0.164254 0.066 Uiso 1 1 calc R U . . .
C37 C 0.9066(5) 0.5552(4) 0.0773(4) 0.0408(14) Uani 1 1 d . U . . .
C38 C 0.8652(5) 0.5768(5) 0.0131(4) 0.0468(15) Uani 1 1 d . U . . .
H38 H 0.858515 0.635144 -0.011504 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8331(5) 0.5110(5) -0.0157(4) 0.0516(16) Uani 1 1 d . U . . .
H39 H 0.804610 0.525216 -0.059957 0.062 Uiso 1 1 calc R U . . .
C40 C 0.8432(5) 0.4233(5) 0.0213(4) 0.0456(15) Uani 1 1 d . U . . .
C41 C 0.8877(5) 0.4041(4) 0.0854(4) 0.0455(15) Uani 1 1 d . U . . .
H41 H 0.897091 0.345720 0.109291 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9188(5) 0.4696(4) 0.1153(4) 0.0455(15) Uani 1 1 d . U . . .
H42 H 0.947163 0.456355 0.159607 0.055 Uiso 1 1 calc R U . . .
C43 C 0.8020(5) 0.3536(6) -0.0077(5) 0.0579(17) Uani 1 1 d . U . . .
C44 C 0.5293(5) 0.6086(5) 0.3666(4) 0.0593(18) Uani 1 1 d . U . . .
C45 C 0.5052(7) 0.6233(7) 0.4438(5) 0.081(2) Uani 1 1 d . U . . .
H45 H 0.549843 0.648691 0.463816 0.097 Uiso 1 1 calc R U . . .
C46 C 0.4120(7) 0.5990(7) 0.4910(6) 0.092(3) Uani 1 1 d . U . . .
H46 H 0.392294 0.610402 0.542497 0.111 Uiso 1 1 calc R U . . .
C47 C 0.3500(7) 0.5586(8) 0.4617(6) 0.096(3) Uani 1 1 d . U . . .
H47 H 0.289612 0.539836 0.494441 0.115 Uiso 1 1 calc R U . . .
C48 C 0.3743(6) 0.5449(6) 0.3854(5) 0.076(2) Uani 1 1 d . U . . .
H48 H 0.329080 0.518918 0.366536 0.092 Uiso 1 1 calc R U . . .
C49 C 0.4663(5) 0.5693(5) 0.3346(4) 0.0538(16) Uani 1 1 d . U . . .
C50 C 0.4914(5) 0.5512(5) 0.2539(4) 0.0470(15) Uani 1 1 d . U . . .
C51 C 0.4180(6) 0.5623(5) 0.2070(5) 0.0608(18) Uani 1 1 d . U . . .
H51 H 0.351715 0.580457 0.228552 0.073 Uiso 1 1 calc R U . . .
C52 C 0.4424(6) 0.5470(5) 0.1320(5) 0.0641(19) Uani 1 1 d . U . . .
H52 H 0.392484 0.553815 0.103022 0.077 Uiso 1 1 calc R U . . .
C53 C 0.5409(6) 0.5211(5) 0.0972(5) 0.0654(19) Uani 1 1 d . U . . .
H53 H 0.557286 0.511613 0.045071 0.078 Uiso 1 1 calc R U . . .
C54 C 0.6151(5) 0.5096(5) 0.1416(4) 0.0526(16) Uani 1 1 d . U . . .
H54 H 0.681478 0.491974 0.119570 0.063 Uiso 1 1 calc R U . . .
C55 C 0.5889(4) 0.5245(4) 0.2170(4) 0.0418(14) Uani 1 1 d . U . . .
C56 C 0.6145(7) 0.2820(6) 0.1648(5) 0.072(2) Uani 1 1 d . U . . .
H56 H 0.683000 0.279758 0.164151 0.087 Uiso 1 1 calc R U . . .
C57 C 0.5455(9) 0.3003(6) 0.2315(6) 0.091(3) Uani 1 1 d . U . . .
H57 H 0.567066 0.312328 0.274296 0.109 Uiso 1 1 calc R U . . .
C58 C 0.4473(9) 0.3006(7) 0.2337(6) 0.095(3) Uani 1 1 d . U . . .
H58 H 0.400004 0.310918 0.279082 0.114 Uiso 1 1 calc R U . . .
C59 C 0.4152(7) 0.2856(6) 0.1691(6) 0.082(2) Uani 1 1 d . U . . .
H59 H 0.346689 0.286181 0.170351 0.099 Uiso 1 1 calc R U . . .
C60 C 0.4881(6) 0.2696(5) 0.1016(5) 0.0635(19) Uani 1 1 d . U . . .
C61 C 0.4606(6) 0.2563(5) 0.0284(5) 0.0622(18) Uani 1 1 d . U . . .
C62 C 0.3633(7) 0.2599(6) 0.0201(6) 0.088(2) Uani 1 1 d . U . . .
H62 H 0.308578 0.271231 0.060534 0.105 Uiso 1 1 calc R U . . .
C63 C 0.3510(8) 0.2459(7) -0.0510(7) 0.097(3) Uani 1 1 d . U . . .
H63 H 0.285632 0.245954 -0.057787 0.116 Uiso 1 1 calc R U . . .
C64 C 0.4289(7) 0.2320(6) -0.1122(6) 0.085(2) Uani 1 1 d . U . . .
H64 H 0.418013 0.225743 -0.160845 0.102 Uiso 1 1 calc R U . . .
C65 C 0.5251(6) 0.2277(5) -0.0989(5) 0.0624(18) Uani 1 1 d . U . . .
C66 C 0.6189(7) 0.2164(5) -0.1602(5) 0.0632(18) Uani 1 1 d . U . . .
C67 C 0.6144(8) 0.2093(6) -0.2381(5) 0.083(2) Uani 1 1 d . U . . .
H67 H 0.553599 0.208563 -0.252839 0.100 Uiso 1 1 calc R U . . .
C68 C 0.7079(9) 0.2035(6) -0.2914(6) 0.096(3) Uani 1 1 d . U . . .
H68 H 0.709865 0.197848 -0.343336 0.115 Uiso 1 1 calc R U . . .
C69 C 0.7948(9) 0.2058(7) -0.2692(6) 0.095(3) Uani 1 1 d . U . . .
H69 H 0.856167 0.202621 -0.305539 0.114 Uiso 1 1 calc R U . . .
C70 C 0.7922(8) 0.2129(6) -0.1919(5) 0.081(2) Uani 1 1 d . U . . .
H70 H 0.852666 0.215247 -0.177077 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.034(5) . ?
Mn1 O7 2.077(6) 1_545 ?
Mn1 N1 2.274(6) . ?
Mn1 N2 2.216(5) . ?
Mn1 N3 2.252(7) . ?
Mn2 O3 2.489(6) . ?
Mn2 O4 2.169(5) . ?
Mn2 O5 2.415(5) 1_545 ?
Mn2 O6 2.219(5) 1_545 ?
Mn2 N4 2.340(6) . ?
Mn2 N5 2.252(6) . ?
Mn2 N6 2.252(6) . ?
P1 O13 1.581(4) . ?
P1 O14 1.580(4) . ?
P1 N7 1.568(5) . ?
P1 N9 1.572(5) . ?
P2 O11 1.579(4) . ?
P2 O12 1.586(4) . ?
P2 N8 1.578(5) . ?
P2 N9 1.585(5) . ?
P3 O9 1.579(4) . ?
P3 O10 1.582(4) . ?
P3 N7 1.586(5) . ?
P3 N8 1.569(5) . ?
O1 C16 1.257(9) . ?
O2 C16 1.220(9) . ?
O3 C43 1.218(9) . ?
O4 C43 1.286(9) . ?
O5 C30 1.262(8) . ?
O6 C30 1.232(8) . ?
O7 C23 1.256(10) . ?
O8 C23 1.221(11) . ?
O9 C44 1.416(8) . ?
O10 C55 1.395(7) . ?
O11 C34 1.399(7) . ?
O12 C37 1.409(7) . ?
O13 C20 1.408(8) . ?
O14 C27 1.400(8) . ?
N1 C1 1.336(10) . ?
N1 C5 1.342(9) . ?
N2 C6 1.320(8) . ?
N2 C10 1.340(8) . ?
N3 C11 1.335(10) . ?
N3 C15 1.346(12) . ?
N4 C56 1.356(10) . ?
N4 C60 1.338(10) . ?
N5 C61 1.342(10) . ?
N5 C65 1.338(9) . ?
N6 C66 1.338(10) . ?
N6 C70 1.335(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(10) . ?
C5 C6 1.491(11) . ?
C6 C7 1.382(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.340(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(10) . ?
C10 C11 1.466(10) . ?
C11 C12 1.358(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.339(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.499(10) . ?
C17 C18 1.366(10) . ?
C17 C22 1.374(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.345(10) . ?
C20 C21 1.365(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.367(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.508(11) . ?
C24 C25 1.386(11) . ?
C24 C29 1.351(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(10) . ?
C27 C28 1.360(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.507(9) . ?
C31 C32 1.385(9) . ?
C31 C36 1.379(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(9) . ?
C34 C35 1.360(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.351(9) . ?
C37 C42 1.377(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.397(10) . ?
C40 C41 1.376(9) . ?
C40 C43 1.500(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(9) . ?
C42 H42 0.9300 . ?
C44 C45 1.380(11) . ?
C44 C49 1.388(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.355(13) . ?
C47 H47 0.9300 . ?
C47 C48 1.359(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.404(10) . ?
C49 C50 1.457(10) . ?
C50 C51 1.420(10) . ?
C50 C55 1.391(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.346(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.351(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.377(12) . ?
C57 H57 0.9300 . ?
C57 C58 1.334(14) . ?
C58 H58 0.9300 . ?
C58 C59 1.382(13) . ?
C59 H59 0.9300 . ?
C59 C60 1.402(12) . ?
C60 C61 1.483(12) . ?
C61 C62 1.366(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.363(14) . ?
C63 H63 0.9300 . ?
C63 C64 1.354(14) . ?
C64 H64 0.9300 . ?
C64 C65 1.382(11) . ?
C65 C66 1.485(12) . ?
C66 C67 1.415(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.401(14) . ?
C68 H68 0.9300 . ?
C68 C69 1.342(14) . ?
C69 H69 0.9300 . ?
C69 C70 1.381(12) . ?
C70 H70 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O7 105.2(2) . 1_545 ?
O1 Mn1 N1 87.0(2) . . ?
O1 Mn1 N2 109.3(2) . . ?
O1 Mn1 N3 105.5(3) . . ?
O7 Mn1 N1 102.4(2) 1_545 . ?
O7 Mn1 N2 144.6(2) 1_545 . ?
O7 Mn1 N3 107.4(3) 1_545 . ?
N2 Mn1 N1 71.8(2) . . ?
N2 Mn1 N3 71.2(2) . . ?
N3 Mn1 N1 143.0(2) . . ?
O4 Mn2 O3 55.5(2) . . ?
O4 Mn2 O5 83.19(19) . 1_545 ?
O4 Mn2 O6 105.2(2) . 1_545 ?
O4 Mn2 N4 84.7(2) . . ?
O4 Mn2 N5 146.0(2) . . ?
O4 Mn2 N6 123.7(2) . . ?
O5 Mn2 O3 116.52(18) 1_545 . ?
O6 Mn2 O3 160.8(2) 1_545 . ?
O6 Mn2 O5 55.94(17) 1_545 1_545 ?
O6 Mn2 N4 84.7(2) 1_545 . ?
O6 Mn2 N5 94.9(2) 1_545 . ?
O6 Mn2 N6 110.4(2) 1_545 . ?
N4 Mn2 O3 92.1(2) . . ?
N4 Mn2 O5 133.39(19) . 1_545 ?
N5 Mn2 O3 101.79(19) . . ?
N5 Mn2 O5 130.76(19) . 1_545 ?
N5 Mn2 N4 69.9(2) . . ?
N5 Mn2 N6 71.5(2) . . ?
N6 Mn2 O3 84.2(2) . . ?
N6 Mn2 O5 82.3(2) . 1_545 ?
N6 Mn2 N4 139.6(2) . . ?
O14 P1 O13 100.3(2) . . ?
N7 P1 O13 112.5(3) . . ?
N7 P1 O14 108.7(3) . . ?
N7 P1 N9 118.3(3) . . ?
N9 P1 O13 104.6(2) . . ?
N9 P1 O14 111.0(3) . . ?
O11 P2 O12 100.2(2) . . ?
O11 P2 N9 104.8(2) . . ?
N8 P2 O11 112.1(3) . . ?
N8 P2 O12 108.7(3) . . ?
N8 P2 N9 117.7(3) . . ?
N9 P2 O12 112.0(2) . . ?
O9 P3 O10 102.8(2) . . ?
O9 P3 N7 113.0(3) . . ?
O10 P3 N7 105.3(3) . . ?
N8 P3 O9 104.8(3) . . ?
N8 P3 O10 112.8(3) . . ?
N8 P3 N7 117.4(3) . . ?
C16 O1 Mn1 119.6(5) . . ?
C43 O3 Mn2 83.9(5) . . ?
C43 O4 Mn2 96.9(5) . . ?
C30 O5 Mn2 85.8(4) . 1_565 ?
C30 O6 Mn2 95.7(4) . 1_565 ?
C23 O7 Mn1 104.1(6) . 1_565 ?
C44 O9 P3 121.7(4) . . ?
C55 O10 P3 121.0(4) . . ?
C34 O11 P2 122.7(4) . . ?
C37 O12 P2 119.6(4) . . ?
C20 O13 P1 123.3(4) . . ?
C27 O14 P1 123.2(4) . . ?
C1 N1 Mn1 123.8(5) . . ?
C1 N1 C5 118.0(7) . . ?
C5 N1 Mn1 116.6(5) . . ?
C6 N2 Mn1 119.9(5) . . ?
C6 N2 C10 120.4(6) . . ?
C10 N2 Mn1 119.6(5) . . ?
C11 N3 Mn1 118.7(5) . . ?
C11 N3 C15 118.5(8) . . ?
C15 N3 Mn1 122.5(7) . . ?
C56 N4 Mn2 124.4(6) . . ?
C60 N4 Mn2 116.9(5) . . ?
C60 N4 C56 118.2(7) . . ?
C61 N5 Mn2 121.5(5) . . ?
C65 N5 Mn2 118.7(5) . . ?
C65 N5 C61 119.7(7) . . ?
C66 N6 Mn2 118.2(6) . . ?
C70 N6 Mn2 123.2(6) . . ?
C70 N6 C66 118.6(7) . . ?
P1 N7 P3 120.4(3) . . ?
P3 N8 P2 122.1(3) . . ?
P1 N9 P2 121.3(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(9) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(10) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(9) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(9) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 C6 115.3(6) . . ?
C4 C5 C6 122.9(7) . . ?
N2 C6 C5 115.3(6) . . ?
N2 C6 C7 121.3(7) . . ?
C7 C6 C5 123.4(7) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.4(8) . . ?
C8 C7 H7 121.3 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(8) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(8) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 121.0(7) . . ?
N2 C10 C11 115.3(6) . . ?
C9 C10 C11 123.6(7) . . ?
N3 C11 C10 114.8(7) . . ?
N3 C11 C12 122.2(8) . . ?
C12 C11 C10 123.0(8) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(9) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(10) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(12) . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 120.3(11) . . ?
N3 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O1 C16 C17 116.6(7) . . ?
O2 C16 O1 124.2(8) . . ?
O2 C16 C17 119.1(8) . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 C22 117.7(7) . . ?
C22 C17 C16 120.5(7) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(7) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 O13 118.0(6) . . ?
C19 C20 C21 121.8(7) . . ?
C21 C20 O13 120.2(6) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.3(7) . . ?
C22 C21 H21 120.8 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.0(7) . . ?
C21 C22 H22 119.0 . . ?
O7 C23 C24 117.8(9) . . ?
O8 C23 O7 122.2(8) . . ?
O8 C23 C24 120.0(9) . . ?
C25 C24 C23 117.9(8) . . ?
C29 C24 C23 121.5(8) . . ?
C29 C24 C25 120.7(7) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(7) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.1(7) . . ?
C27 C26 H26 121.4 . . ?
C26 C27 O14 120.0(6) . . ?
C28 C27 O14 117.0(6) . . ?
C28 C27 C26 123.0(7) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.5(7) . . ?
C29 C28 H28 120.8 . . ?
C24 C29 C28 120.2(7) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O5 C30 C31 117.9(7) . . ?
O6 C30 O5 121.8(6) . . ?
O6 C30 C31 120.3(7) . . ?
C32 C31 C30 121.3(6) . . ?
C36 C31 C30 120.0(6) . . ?
C36 C31 C32 118.6(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.7(6) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 O11 118.3(6) . . ?
C35 C34 O11 119.6(6) . . ?
C35 C34 C33 122.0(6) . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(6) . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.1(6) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 O12 117.7(6) . . ?
C38 C37 C42 122.5(6) . . ?
C42 C37 O12 119.8(6) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(7) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(7) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C43 119.5(7) . . ?
C41 C40 C39 118.6(6) . . ?
C41 C40 C43 121.9(7) . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(6) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 117.9(6) . . ?
C37 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
O3 C43 O4 121.8(7) . . ?
O3 C43 C40 122.5(8) . . ?
O4 C43 C40 115.6(7) . . ?
C45 C44 O9 117.2(7) . . ?
C45 C44 C49 123.1(7) . . ?
C49 C44 O9 119.4(6) . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.0(9) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(9) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(9) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.3(9) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 C48 116.1(7) . . ?
C44 C49 C50 124.0(6) . . ?
C48 C49 C50 119.9(7) . . ?
C51 C50 C49 121.9(6) . . ?
C55 C50 C49 122.4(6) . . ?
C55 C50 C51 115.6(6) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.5(7) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(7) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.1(7) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 118.9(7) . . ?
C55 C54 H54 120.5 . . ?
C50 C55 O10 117.9(6) . . ?
C54 C55 O10 118.0(6) . . ?
C54 C55 C50 123.8(6) . . ?
N4 C56 H56 118.7 . . ?
N4 C56 C57 122.6(9) . . ?
C57 C56 H56 118.7 . . ?
C56 C57 H57 120.6 . . ?
C58 C57 C56 118.9(10) . . ?
C58 C57 H57 120.6 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(10) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.7 . . ?
C58 C59 C60 118.5(10) . . ?
C60 C59 H59 120.7 . . ?
N4 C60 C59 121.0(8) . . ?
N4 C60 C61 116.6(7) . . ?
C59 C60 C61 122.3(8) . . ?
N5 C61 C60 114.1(7) . . ?
N5 C61 C62 122.3(9) . . ?
C62 C61 C60 123.5(8) . . ?
C61 C62 H62 121.9 . . ?
C63 C62 C61 116.2(10) . . ?
C63 C62 H62 121.9 . . ?
C62 C63 H63 118.2 . . ?
C64 C63 C62 123.6(9) . . ?
C64 C63 H63 118.2 . . ?
C63 C64 H64 121.6 . . ?
C63 C64 C65 116.9(9) . . ?
C65 C64 H64 121.6 . . ?
N5 C65 C64 121.1(9) . . ?
N5 C65 C66 114.8(7) . . ?
C64 C65 C66 124.0(8) . . ?
N6 C66 C65 116.0(7) . . ?
N6 C66 C67 123.1(9) . . ?
C67 C66 C65 120.9(8) . . ?
C66 C67 H67 122.3 . . ?
C68 C67 C66 115.4(9) . . ?
C68 C67 H67 122.3 . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.4(10) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.5(11) . . ?
C70 C69 H69 120.3 . . ?
N6 C70 C69 122.0(10) . . ?
N6 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?

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 O1 C16 O2 6.9(12) . . . . ?
Mn1 O1 C16 C17 -167.9(5) . . . . ?
Mn1 O7 C23 O8 -5.6(11) 1_565 . . . ?
Mn1 O7 C23 C24 174.5(6) 1_565 . . . ?
Mn1 N1 C1 C2 165.7(7) . . . . ?
Mn1 N1 C5 C4 -166.1(6) . . . . ?
Mn1 N1 C5 C6 11.4(8) . . . . ?
Mn1 N2 C6 C5 -2.3(8) . . . . ?
Mn1 N2 C6 C7 178.6(6) . . . . ?
Mn1 N2 C10 C9 -177.3(5) . . . . ?
Mn1 N2 C10 C11 1.0(8) . . . . ?
Mn1 N3 C11 C10 5.8(9) . . . . ?
Mn1 N3 C11 C12 -173.1(6) . . . . ?
Mn1 N3 C15 C14 172.8(10) . . . . ?
Mn2 O3 C43 O4 13.2(7) . . . . ?
Mn2 O3 C43 C40 -163.2(6) . . . . ?
Mn2 O4 C43 O3 -15.2(8) . . . . ?
Mn2 O4 C43 C40 161.4(5) . . . . ?
Mn2 O5 C30 O6 8.5(7) 1_565 . . . ?
Mn2 O5 C30 C31 -171.2(6) 1_565 . . . ?
Mn2 O6 C30 O5 -9.2(7) 1_565 . . . ?
Mn2 O6 C30 C31 170.4(5) 1_565 . . . ?
Mn2 N4 C56 C57 -172.9(7) . . . . ?
Mn2 N4 C60 C59 171.7(6) . . . . ?
Mn2 N4 C60 C61 -9.3(8) . . . . ?
Mn2 N5 C61 C60 4.6(8) . . . . ?
Mn2 N5 C61 C62 -174.2(6) . . . . ?
Mn2 N5 C65 C64 175.5(6) . . . . ?
Mn2 N5 C65 C66 -7.9(8) . . . . ?
Mn2 N6 C66 C65 5.7(9) . . . . ?
Mn2 N6 C66 C67 -176.4(6) . . . . ?
Mn2 N6 C70 C69 176.4(7) . . . . ?
P1 O13 C20 C19 102.0(7) . . . . ?
P1 O13 C20 C21 -81.1(7) . . . . ?
P1 O14 C27 C26 -56.1(8) . . . . ?
P1 O14 C27 C28 126.1(6) . . . . ?
P2 O11 C34 C33 -107.8(6) . . . . ?
P2 O11 C34 C35 76.5(7) . . . . ?
P2 O12 C37 C38 121.2(5) . . . . ?
P2 O12 C37 C42 -59.7(7) . . . . ?
P3 O9 C44 C45 113.6(7) . . . . ?
P3 O9 C44 C49 -71.7(8) . . . . ?
P3 O10 C55 C50 -77.8(7) . . . . ?
P3 O10 C55 C54 107.7(6) . . . . ?
O1 C16 C17 C18 179.1(8) . . . . ?
O1 C16 C17 C22 1.1(11) . . . . ?
O2 C16 C17 C18 3.9(12) . . . . ?
O2 C16 C17 C22 -174.0(8) . . . . ?
O5 C30 C31 C32 -6.0(10) . . . . ?
O5 C30 C31 C36 172.4(6) . . . . ?
O6 C30 C31 C32 174.3(6) . . . . ?
O6 C30 C31 C36 -7.3(10) . . . . ?
O7 C23 C24 C25 4.2(12) . . . . ?
O7 C23 C24 C29 -177.0(8) . . . . ?
O8 C23 C24 C25 -175.8(8) . . . . ?
O8 C23 C24 C29 3.0(13) . . . . ?
O9 P3 O10 C55 49.8(5) . . . . ?
O9 P3 N7 P1 -141.5(3) . . . . ?
O9 P3 N8 P2 135.3(4) . . . . ?
O9 C44 C45 C46 173.1(8) . . . . ?
O9 C44 C49 C48 -174.0(7) . . . . ?
O9 C44 C49 C50 7.2(11) . . . . ?
O10 P3 O9 C44 40.2(5) . . . . ?
O10 P3 N7 P1 107.1(4) . . . . ?
O10 P3 N8 P2 -113.6(4) . . . . ?
O11 P2 O12 C37 -164.7(4) . . . . ?
O11 P2 N8 P3 -121.1(4) . . . . ?
O11 P2 N9 P1 125.0(3) . . . . ?
O11 C34 C35 C36 174.3(6) . . . . ?
O12 P2 O11 C34 72.7(5) . . . . ?
O12 P2 N8 P3 129.0(4) . . . . ?
O12 P2 N9 P1 -127.2(3) . . . . ?
O12 C37 C38 C39 179.5(5) . . . . ?
O12 C37 C42 C41 -178.7(5) . . . . ?
O13 P1 O14 C27 -170.8(5) . . . . ?
O13 P1 N7 P3 -102.4(4) . . . . ?
O13 P1 N9 P2 116.4(4) . . . . ?
O13 C20 C21 C22 -175.2(6) . . . . ?
O14 P1 O13 C20 74.4(5) . . . . ?
O14 P1 N7 P3 147.4(3) . . . . ?
O14 P1 N9 P2 -136.2(3) . . . . ?
O14 C27 C28 C29 179.6(6) . . . . ?
N1 C1 C2 C3 -0.9(15) . . . . ?
N1 C5 C6 N2 -6.2(10) . . . . ?
N1 C5 C6 C7 172.9(7) . . . . ?
N2 C6 C7 C8 -2.4(13) . . . . ?
N2 C10 C11 N3 -4.4(10) . . . . ?
N2 C10 C11 C12 174.5(7) . . . . ?
N3 C11 C12 C13 -2.0(14) . . . . ?
N4 C56 C57 C58 2.3(14) . . . . ?
N4 C60 C61 N5 3.4(9) . . . . ?
N4 C60 C61 C62 -177.9(7) . . . . ?
N5 C61 C62 C63 -1.2(13) . . . . ?
N5 C65 C66 N6 1.4(10) . . . . ?
N5 C65 C66 C67 -176.5(7) . . . . ?
N6 C66 C67 C68 -0.9(12) . . . . ?
N7 P1 O13 C20 -41.0(5) . . . . ?
N7 P1 O14 C27 -52.7(5) . . . . ?
N7 P1 N9 P2 -9.7(5) . . . . ?
N7 P3 O9 C44 -72.8(6) . . . . ?
N7 P3 O10 C55 168.3(4) . . . . ?
N7 P3 N8 P2 9.1(5) . . . . ?
N8 P2 O11 C34 -42.4(5) . . . . ?
N8 P2 O12 C37 -47.0(5) . . . . ?
N8 P2 N9 P1 -0.3(5) . . . . ?
N8 P3 O9 C44 158.3(5) . . . . ?
N8 P3 O10 C55 -62.5(5) . . . . ?
N8 P3 N7 P1 -19.4(5) . . . . ?
N9 P1 O13 C20 -170.6(5) . . . . ?
N9 P1 O14 C27 79.0(5) . . . . ?
N9 P1 N7 P3 19.7(5) . . . . ?
N9 P2 O11 C34 -171.1(4) . . . . ?
N9 P2 O12 C37 84.7(5) . . . . ?
N9 P2 N8 P3 0.5(5) . . . . ?
C1 N1 C5 C4 0.0(12) . . . . ?
C1 N1 C5 C6 177.5(7) . . . . ?
C1 C2 C3 C4 0.4(16) . . . . ?
C2 C3 C4 C5 0.3(15) . . . . ?
C3 C4 C5 N1 -0.5(13) . . . . ?
C3 C4 C5 C6 -177.8(8) . . . . ?
C4 C5 C6 N2 171.3(7) . . . . ?
C4 C5 C6 C7 -9.7(13) . . . . ?
C5 N1 C1 C2 0.7(13) . . . . ?
C5 C6 C7 C8 178.6(8) . . . . ?
C6 N2 C10 C9 -1.4(10) . . . . ?
C6 N2 C10 C11 176.9(6) . . . . ?
C6 C7 C8 C9 0.8(14) . . . . ?
C7 C8 C9 C10 0.4(14) . . . . ?
C8 C9 C10 N2 -0.1(12) . . . . ?
C8 C9 C10 C11 -178.3(8) . . . . ?
C9 C10 C11 N3 173.8(7) . . . . ?
C9 C10 C11 C12 -7.2(12) . . . . ?
C10 N2 C6 C5 -178.2(6) . . . . ?
C10 N2 C6 C7 2.7(11) . . . . ?
C10 C11 C12 C13 179.1(9) . . . . ?
C11 N3 C15 C14 -1.0(18) . . . . ?
C11 C12 C13 C14 3.2(18) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C13 C14 C15 N3 2(2) . . . . ?
C15 N3 C11 C10 179.9(9) . . . . ?
C15 N3 C11 C12 0.9(14) . . . . ?
C16 C17 C18 C19 -179.0(8) . . . . ?
C16 C17 C22 C21 178.0(7) . . . . ?
C17 C18 C19 C20 2.3(14) . . . . ?
C18 C17 C22 C21 0.0(12) . . . . ?
C18 C19 C20 O13 174.3(7) . . . . ?
C18 C19 C20 C21 -2.5(13) . . . . ?
C19 C20 C21 C22 1.5(11) . . . . ?
C20 C21 C22 C17 -0.2(11) . . . . ?
C22 C17 C18 C19 -1.0(13) . . . . ?
C23 C24 C25 C26 -178.7(7) . . . . ?
C23 C24 C29 C28 179.8(7) . . . . ?
C24 C25 C26 C27 -1.2(11) . . . . ?
C25 C24 C29 C28 -1.5(11) . . . . ?
C25 C26 C27 O14 -178.6(6) . . . . ?
C25 C26 C27 C28 -1.0(11) . . . . ?
C26 C27 C28 C29 1.9(11) . . . . ?
C27 C28 C29 C24 -0.7(11) . . . . ?
C29 C24 C25 C26 2.4(12) . . . . ?
C30 C31 C32 C33 175.8(6) . . . . ?
C30 C31 C36 C35 -175.7(7) . . . . ?
C31 C32 C33 C34 0.6(10) . . . . ?
C32 C31 C36 C35 2.7(11) . . . . ?
C32 C33 C34 O11 -174.3(6) . . . . ?
C32 C33 C34 C35 1.3(10) . . . . ?
C33 C34 C35 C36 -1.2(11) . . . . ?
C34 C35 C36 C31 -0.8(11) . . . . ?
C36 C31 C32 C33 -2.6(10) . . . . ?
C37 C38 C39 C40 0.1(10) . . . . ?
C38 C37 C42 C41 0.3(10) . . . . ?
C38 C39 C40 C41 -1.5(10) . . . . ?
C38 C39 C40 C43 176.2(6) . . . . ?
C39 C40 C41 C42 2.4(10) . . . . ?
C39 C40 C43 O3 -1.7(10) . . . . ?
C39 C40 C43 O4 -178.3(6) . . . . ?
C40 C41 C42 C37 -1.8(10) . . . . ?
C41 C40 C43 O3 176.0(7) . . . . ?
C41 C40 C43 O4 -0.6(10) . . . . ?
C42 C37 C38 C39 0.5(10) . . . . ?
C43 C40 C41 C42 -175.3(6) . . . . ?
C44 C45 C46 C47 2.9(15) . . . . ?
C44 C49 C50 C51 -141.3(8) . . . . ?
C44 C49 C50 C55 36.9(11) . . . . ?
C45 C44 C49 C48 0.4(12) . . . . ?
C45 C44 C49 C50 -178.4(8) . . . . ?
C45 C46 C47 C48 -3.3(17) . . . . ?
C46 C47 C48 C49 2.3(16) . . . . ?
C47 C48 C49 C44 -0.8(13) . . . . ?
C47 C48 C49 C50 178.1(8) . . . . ?
C48 C49 C50 C51 40.0(11) . . . . ?
C48 C49 C50 C55 -141.9(8) . . . . ?
C49 C44 C45 C46 -1.4(14) . . . . ?
C49 C50 C51 C52 178.7(7) . . . . ?
C49 C50 C55 O10 7.7(10) . . . . ?
C49 C50 C55 C54 -178.1(7) . . . . ?
C50 C51 C52 C53 -1.1(12) . . . . ?
C51 C50 C55 O10 -174.1(6) . . . . ?
C51 C50 C55 C54 0.2(10) . . . . ?
C51 C52 C53 C54 1.0(12) . . . . ?
C52 C53 C54 C55 -0.4(11) . . . . ?
C53 C54 C55 O10 174.0(6) . . . . ?
C53 C54 C55 C50 -0.2(11) . . . . ?
C55 C50 C51 C52 0.5(11) . . . . ?
C56 N4 C60 C59 -1.3(11) . . . . ?
C56 N4 C60 C61 177.7(7) . . . . ?
C56 C57 C58 C59 -2.2(15) . . . . ?
C57 C58 C59 C60 0.4(15) . . . . ?
C58 C59 C60 N4 1.4(12) . . . . ?
C58 C59 C60 C61 -177.6(8) . . . . ?
C59 C60 C61 N5 -177.5(7) . . . . ?
C59 C60 C61 C62 1.2(12) . . . . ?
C60 N4 C56 C57 -0.5(12) . . . . ?
C60 C61 C62 C63 -179.9(8) . . . . ?
C61 N5 C65 C64 -2.0(11) . . . . ?
C61 N5 C65 C66 174.6(6) . . . . ?
C61 C62 C63 C64 -2.2(16) . . . . ?
C62 C63 C64 C65 3.4(16) . . . . ?
C63 C64 C65 N5 -1.2(13) . . . . ?
C63 C64 C65 C66 -177.4(8) . . . . ?
C64 C65 C66 N6 177.8(8) . . . . ?
C64 C65 C66 C67 -0.1(12) . . . . ?
C65 N5 C61 C60 -178.0(6) . . . . ?
C65 N5 C61 C62 3.3(11) . . . . ?
C65 C66 C67 C68 176.9(8) . . . . ?
C66 N6 C70 C69 -2.5(13) . . . . ?
C66 C67 C68 C69 -0.9(14) . . . . ?
C67 C68 C69 C70 0.9(16) . . . . ?
C68 C69 C70 N6 0.8(15) . . . . ?
C70 N6 C66 C65 -175.4(7) . . . . ?
C70 N6 C66 C67 2.5(12) . . . . ?

_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 0.077 0.335 0.206 198.7 31.2 '1 DMF'
2 -0.077 0.665 0.794 198.7 31.8 '1 DMF'
3 0.412 0.201 0.554 139.7 16.9 '2 H2O'
4 0.588 0.799 0.446 139.7 17.3 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_23gtu239_h4l1_22bpy_mn_dmfwat_0m
_database_code_depnum_ccdc_archive 'CCDC 2513802'
loop_
_audit_author_name
_audit_author_address
'Yunus Zorlu'
;Gebze Technical University
T?rkiye
;
_audit_update_record             
;
2025-12-06 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H34 Mn N5 O14 P3'
_chemical_formula_sum            'C50 H34 Mn N5 O14 P3'
_chemical_formula_weight         1076.67
_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'
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      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                   11.821(3)
_cell_length_b                   13.087(4)
_cell_length_c                   15.171(5)
_cell_angle_alpha                104.938(6)
_cell_angle_beta                 91.171(6)
_cell_angle_gamma                95.993(6)
_cell_volume                     2252.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2108
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.9118.
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    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22915
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.174
_diffrn_reflns_theta_max         25.174
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4690
_reflns_number_total             8030
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         8030
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.995
_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)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, H12 of C50
 At 1.2 times of:
  H2 of C2, H4 of C4, H5 of C5, H3 of C3, H41 of C41, H9 of C9, H20 of C20,
  H39 of C39, H42 of C42, H22 of C22, H10 of C10, H16 of C16, H24 of C24, H28
  of C28, H14 of C14, H19 of C19, H30 of C30, H32 of C32, H21 of C21, H11 of
  C11, H13 of C13, H33 of C33, H35 of C35, H15 of C15, H8 of C8, H25 of C25,
  H38 of C38, H27 of C27, H44 of C44, H48 of C48, H45 of C45, H47 of C47
2. Restrained distances
 O12-H12
 0.84 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33), C35(H35),
 C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.27873(5) 0.71448(5) 1.02325(5) 0.0491(2) Uani 1 1 d . . . . .
P1 P 0.06180(8) 0.22270(8) 0.49429(7) 0.0329(3) Uani 1 1 d . . . . .
P2 P 0.22631(9) 0.33592(8) 0.41751(7) 0.0351(3) Uani 1 1 d . . . . .
P3 P 0.29025(8) 0.20799(8) 0.52340(6) 0.0304(3) Uani 1 1 d . . . . .
O1 O -0.0140(3) -0.2103(3) 0.06525(19) 0.0629(9) Uani 1 1 d . . . . .
H1 H 0.005388 -0.255728 0.021865 0.094 Uiso 1 1 calc R U . . .
O2 O 0.1425(3) -0.2432(2) 0.13088(19) 0.0631(9) Uani 1 1 d . . . . .
O3 O 0.1722(3) -0.0658(2) -0.04099(19) 0.0608(9) Uani 1 1 d . . . . .
O4 O 0.2941(3) -0.1217(2) 0.0427(2) 0.0625(9) Uani 1 1 d . . . . .
O5 O 0.3568(2) 0.10628(19) 0.49124(16) 0.0378(7) Uani 1 1 d . . . . .
O6 O 0.3446(2) 0.2620(2) 0.62363(16) 0.0382(7) Uani 1 1 d . . . . .
O7 O -0.0306(2) 0.13213(18) 0.43841(16) 0.0381(7) Uani 1 1 d . . . . .
O8 O -0.0233(2) 0.26899(19) 0.56940(16) 0.0382(7) Uani 1 1 d . . . . .
O9 O 0.2569(2) 0.46175(18) 0.44384(16) 0.0408(7) Uani 1 1 d . . . . .
O10 O 0.2392(2) 0.32453(19) 0.31196(16) 0.0428(7) Uani 1 1 d . . . . .
O11 O 0.3422(3) 0.7206(3) 0.8626(2) 0.0915(13) Uani 1 1 d . . . . .
O12 O 0.1877(3) 0.7825(2) 0.82074(19) 0.0563(8) Uani 1 1 d D . . . .
O13 O 0.1630(2) 0.6024(2) 0.93721(18) 0.0554(8) Uani 1 1 d . . . . .
O14 O -0.0096(2) 0.6503(2) 0.92345(18) 0.0558(8) Uani 1 1 d . . . . .
N1 N 0.0992(2) 0.3057(2) 0.4378(2) 0.0361(8) Uani 1 1 d . . . . .
N2 N 0.1612(2) 0.1752(2) 0.5359(2) 0.0336(8) Uani 1 1 d . . . . .
N3 N 0.3203(2) 0.2800(2) 0.4569(2) 0.0361(8) Uani 1 1 d . . . . .
N4 N 0.4679(3) 0.7431(3) 1.0633(2) 0.0481(9) Uani 1 1 d . . . . .
N5 N 0.3289(3) 0.5760(2) 1.0723(2) 0.0402(8) Uani 1 1 d . . . . .
C1 C 0.4621(3) 0.2673(3) 0.6434(2) 0.0349(10) Uani 1 1 d . . . . .
C2 C 0.5262(3) 0.3645(3) 0.6607(3) 0.0406(10) Uani 1 1 d . . . . .
H2 H 0.493960 0.423365 0.652145 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6383(3) 0.3746(4) 0.6906(3) 0.0491(11) Uani 1 1 d . . . . .
H3 H 0.683022 0.439734 0.700982 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6832(3) 0.2883(4) 0.7051(3) 0.0503(12) Uani 1 1 d . . . . .
H4 H 0.757966 0.295501 0.728031 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6189(3) 0.1902(3) 0.6861(3) 0.0475(11) Uani 1 1 d . . . . .
H5 H 0.651204 0.132119 0.696216 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5069(3) 0.1766(3) 0.6522(3) 0.0381(10) Uani 1 1 d . . . . .
C7 C 0.4387(3) 0.0713(3) 0.6267(3) 0.0378(10) Uani 1 1 d . . . . .
C8 C 0.4484(4) -0.0014(4) 0.6779(3) 0.0563(13) Uani 1 1 d . . . . .
H8 H 0.495994 0.018409 0.730464 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3898(4) -0.1018(4) 0.6534(4) 0.0688(15) Uani 1 1 d . . . . .
H9 H 0.397950 -0.148680 0.689333 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3188(4) -0.1330(4) 0.5752(4) 0.0670(14) Uani 1 1 d . . . . .
H10 H 0.279925 -0.201152 0.557648 0.080 Uiso 1 1 calc R U . . .
C11 C 0.3062(3) -0.0619(3) 0.5235(3) 0.0513(12) Uani 1 1 d . . . . .
H11 H 0.258024 -0.081314 0.471291 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3659(3) 0.0384(3) 0.5500(3) 0.0379(10) Uani 1 1 d . . . . .
C13 C 0.5349(4) 0.8324(4) 1.0604(3) 0.0640(14) Uani 1 1 d . . . . .
H13 H 0.505475 0.880327 1.032739 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6458(4) 0.8550(4) 1.0970(4) 0.0742(16) Uani 1 1 d . . . . .
H14 H 0.690411 0.916523 1.093416 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6886(4) 0.7851(5) 1.1386(4) 0.0775(16) Uani 1 1 d . . . . .
H15 H 0.762272 0.799224 1.164845 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6221(4) 0.6946(4) 1.1412(3) 0.0588(13) Uani 1 1 d . . . . .
H16 H 0.650061 0.646598 1.169464 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5131(3) 0.6741(3) 1.1017(3) 0.0390(10) Uani 1 1 d . . . . .
C18 C 0.4386(3) 0.5756(3) 1.0986(3) 0.0390(10) Uani 1 1 d . . . . .
C19 C 0.4757(4) 0.4868(4) 1.1193(3) 0.0489(11) Uani 1 1 d . . . . .
H19 H 0.551774 0.487432 1.136574 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4010(4) 0.3992(4) 1.1144(3) 0.0594(13) Uani 1 1 d . . . . .
H20 H 0.425458 0.339195 1.127490 0.071 Uiso 1 1 calc R U . . .
C21 C 0.2898(4) 0.4003(4) 1.0902(3) 0.0636(14) Uani 1 1 d . . . . .
H21 H 0.236939 0.341622 1.087571 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2565(4) 0.4895(4) 1.0695(3) 0.0541(12) Uani 1 1 d . . . . .
H22 H 0.180397 0.489565 1.052899 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2350(3) 0.2265(3) 0.2449(2) 0.0372(10) Uani 1 1 d . . . . .
C24 C 0.1486(3) 0.2005(3) 0.1810(3) 0.0412(10) Uani 1 1 d . . . . .
H24 H 0.089319 0.242780 0.185416 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1482(3) 0.1109(3) 0.1090(3) 0.0428(11) Uani 1 1 d . . . . .
H25 H 0.090231 0.094190 0.063557 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2339(3) 0.0463(3) 0.1045(2) 0.0367(10) Uani 1 1 d . . . . .
C27 C 0.3201(4) 0.0743(3) 0.1717(3) 0.0605(14) Uani 1 1 d . . . . .
H27 H 0.378158 0.030978 0.169529 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3217(4) 0.1654(4) 0.2420(3) 0.0606(14) Uani 1 1 d . . . . .
H28 H 0.380881 0.184689 0.286474 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2329(4) -0.0547(3) 0.0298(3) 0.0406(10) Uani 1 1 d . . . . .
C30 C 0.0644(3) -0.0217(3) 0.3728(3) 0.0466(11) Uani 1 1 d . . . . .
H30 H 0.096691 -0.018200 0.430122 0.056 Uiso 1 1 calc R U . . .
C31 C -0.0053(3) 0.0514(3) 0.3615(2) 0.0314(9) Uani 1 1 d . . . . .
C32 C -0.0582(3) 0.0459(3) 0.2794(3) 0.0400(10) Uani 1 1 d . . . . .
H32 H -0.106331 0.095935 0.273593 0.048 Uiso 1 1 calc R U . . .
C33 C -0.0386(3) -0.0357(3) 0.2049(3) 0.0383(10) Uani 1 1 d . . . . .
H33 H -0.074960 -0.041570 0.148589 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0345(3) -0.1086(3) 0.2134(2) 0.0336(9) Uani 1 1 d . . . . .
C35 C 0.0858(3) -0.1006(3) 0.2976(3) 0.0452(11) Uani 1 1 d . . . . .
H35 H 0.135612 -0.149203 0.303674 0.054 Uiso 1 1 calc R U . . .
C36 C 0.0584(3) -0.1945(3) 0.1322(3) 0.0385(10) Uani 1 1 d . . . . .
C37 C 0.0054(3) 0.3489(3) 0.6497(2) 0.0340(9) Uani 1 1 d . . . . .
C38 C 0.0927(3) 0.3443(3) 0.7092(3) 0.0493(12) Uani 1 1 d . . . . .
H38 H 0.138134 0.288918 0.695783 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1112(3) 0.4242(3) 0.7894(3) 0.0474(11) Uani 1 1 d . . . . .
H39 H 0.170955 0.422922 0.829776 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0435(3) 0.5057(3) 0.8110(2) 0.0337(9) Uani 1 1 d . . . . .
C41 C -0.0461(3) 0.5055(3) 0.7522(2) 0.0355(10) Uani 1 1 d . . . . .
H41 H -0.095235 0.557752 0.767642 0.043 Uiso 1 1 calc R U . . .
C42 C -0.0640(3) 0.4286(3) 0.6706(2) 0.0343(9) Uani 1 1 d . . . . .
H42 H -0.122890 0.430681 0.629685 0.041 Uiso 1 1 calc R U . . .
C43 C 0.0672(4) 0.5923(3) 0.8974(3) 0.0413(10) Uani 1 1 d . . . . .
C44 C 0.1670(3) 0.6354(3) 0.6547(3) 0.0401(10) Uani 1 1 d . . . . .
H44 H 0.103004 0.667718 0.676511 0.048 Uiso 1 1 calc R U . . .
C45 C 0.1626(3) 0.5674(3) 0.5676(3) 0.0398(10) Uani 1 1 d . . . . .
H45 H 0.095045 0.551356 0.531912 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2586(3) 0.5239(3) 0.5347(2) 0.0364(10) Uani 1 1 d . . . . .
C47 C 0.3598(4) 0.5470(3) 0.5862(3) 0.0492(11) Uani 1 1 d . . . . .
H47 H 0.425568 0.520202 0.561980 0.059 Uiso 1 1 calc R U . . .
C48 C 0.3620(4) 0.6108(3) 0.6745(3) 0.0509(12) Uani 1 1 d . . . . .
H48 H 0.428766 0.623839 0.711072 0.061 Uiso 1 1 calc R U . . .
C49 C 0.2660(3) 0.6553(3) 0.7090(3) 0.0376(10) Uani 1 1 d . . . . .
C50 C 0.2695(4) 0.7241(3) 0.8052(3) 0.0526(12) Uani 1 1 d . . . . .
H12 H 0.190(4) 0.821(3) 0.8754(13) 0.079 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.323(3) 1_566 ?
Mn1 O4 2.075(3) 1_566 ?
Mn1 O13 2.061(3) . ?
Mn1 N4 2.272(3) . ?
Mn1 N5 2.256(3) . ?
P1 O7 1.578(2) . ?
P1 O8 1.580(3) . ?
P1 N1 1.583(3) . ?
P1 N2 1.578(3) . ?
P2 O9 1.591(3) . ?
P2 O10 1.581(3) . ?
P2 N1 1.571(3) . ?
P2 N3 1.579(3) . ?
P3 O5 1.590(2) . ?
P3 O6 1.593(2) . ?
P3 N2 1.570(3) . ?
P3 N3 1.571(3) . ?
O1 H1 0.8200 . ?
O1 C36 1.276(4) . ?
O2 C36 1.233(4) . ?
O3 C29 1.247(4) . ?
O4 C29 1.243(4) . ?
O5 C12 1.421(4) . ?
O6 C1 1.405(4) . ?
O7 C31 1.419(4) . ?
O8 C37 1.395(4) . ?
O9 C46 1.407(4) . ?
O10 C23 1.412(4) . ?
O11 C50 1.223(5) . ?
O12 C50 1.283(5) . ?
O12 H12 0.853(10) . ?
O13 C43 1.251(4) . ?
O14 C43 1.249(4) . ?
N4 C13 1.353(5) . ?
N4 C17 1.341(5) . ?
N5 C18 1.350(5) . ?
N5 C22 1.337(5) . ?
C1 C2 1.371(5) . ?
C1 C6 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C6 C7 1.477(5) . ?
C7 C8 1.386(5) . ?
C7 C12 1.379(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 C18 1.473(5) . ?
C18 C19 1.390(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.358(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.347(5) . ?
C23 C28 1.359(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(5) . ?
C26 C27 1.378(5) . ?
C26 C29 1.503(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.368(5) . ?
C30 C35 1.375(5) . ?
C31 C32 1.364(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(5) . ?
C34 C35 1.378(5) . ?
C34 C36 1.493(5) . ?
C35 H35 0.9300 . ?
C37 C38 1.373(5) . ?
C37 C42 1.371(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(5) . ?
C40 C41 1.370(5) . ?
C40 C43 1.494(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(5) . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.386(5) . ?
C44 C49 1.380(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(5) . ?
C46 C47 1.377(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.381(5) . ?
C49 C50 1.501(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
O4 Mn1 O2 80.61(12) 1_566 1_566 ?
O4 Mn1 N4 83.90(12) 1_566 . ?
O4 Mn1 N5 147.19(12) 1_566 . ?
O13 Mn1 O2 91.22(11) . 1_566 ?
O13 Mn1 O4 127.42(11) . 1_566 ?
O13 Mn1 N4 139.74(12) . . ?
O13 Mn1 N5 84.86(11) . . ?
N4 Mn1 O2 121.61(11) . 1_566 ?
N5 Mn1 O2 94.62(12) . 1_566 ?
N5 Mn1 N4 70.98(12) . . ?
O7 P1 O8 93.50(13) . . ?
O7 P1 N1 111.14(15) . . ?
O8 P1 N1 110.84(15) . . ?
N2 P1 O7 111.58(15) . . ?
N2 P1 O8 111.41(15) . . ?
N2 P1 N1 116.15(16) . . ?
O10 P2 O9 93.31(13) . . ?
N1 P2 O9 110.56(15) . . ?
N1 P2 O10 110.77(15) . . ?
N1 P2 N3 117.23(17) . . ?
N3 P2 O9 111.48(16) . . ?
N3 P2 O10 110.97(16) . . ?
O5 P3 O6 102.60(13) . . ?
N2 P3 O5 111.28(15) . . ?
N2 P3 O6 105.69(15) . . ?
N2 P3 N3 118.09(16) . . ?
N3 P3 O5 106.72(15) . . ?
N3 P3 O6 111.42(16) . . ?
C36 O1 H1 109.5 . . ?
C36 O2 Mn1 131.9(3) . 1_544 ?
C29 O4 Mn1 136.8(3) . 1_544 ?
C12 O5 P3 119.1(2) . . ?
C1 O6 P3 121.3(2) . . ?
C31 O7 P1 123.1(2) . . ?
C37 O8 P1 125.8(2) . . ?
C46 O9 P2 121.9(2) . . ?
C23 O10 P2 124.5(2) . . ?
C50 O12 H12 113(3) . . ?
C43 O13 Mn1 141.6(3) . . ?
P2 N1 P1 123.47(18) . . ?
P3 N2 P1 122.7(2) . . ?
P3 N3 P2 121.5(2) . . ?
C13 N4 Mn1 123.4(3) . . ?
C17 N4 Mn1 118.5(3) . . ?
C17 N4 C13 117.7(4) . . ?
C18 N5 Mn1 119.1(3) . . ?
C22 N5 Mn1 122.8(3) . . ?
C22 N5 C18 117.8(4) . . ?
C2 C1 O6 118.3(3) . . ?
C2 C1 C6 122.5(3) . . ?
C6 C1 O6 119.0(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 116.5(4) . . ?
C1 C6 C7 121.5(3) . . ?
C5 C6 C7 122.0(4) . . ?
C8 C7 C6 120.9(4) . . ?
C12 C7 C6 122.5(4) . . ?
C12 C7 C8 116.6(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 O5 119.7(3) . . ?
C7 C12 C11 122.7(4) . . ?
C11 C12 O5 117.4(4) . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C14 122.3(5) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
N4 C17 C16 122.0(4) . . ?
N4 C17 C18 115.4(3) . . ?
C16 C17 C18 122.6(4) . . ?
N5 C18 C17 115.0(3) . . ?
N5 C18 C19 121.0(4) . . ?
C19 C18 C17 124.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(4) . . ?
C22 C21 H21 120.5 . . ?
N5 C22 C21 122.9(4) . . ?
N5 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 C23 O10 118.3(3) . . ?
C24 C23 C28 121.8(4) . . ?
C28 C23 O10 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 C29 121.3(4) . . ?
C27 C26 C29 119.9(4) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 118.6(4) . . ?
C23 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
O3 C29 C26 118.4(4) . . ?
O4 C29 O3 124.3(4) . . ?
O4 C29 C26 117.2(4) . . ?
C31 C30 H30 120.8 . . ?
C31 C30 C35 118.5(4) . . ?
C35 C30 H30 120.8 . . ?
C30 C31 O7 119.5(3) . . ?
C32 C31 O7 118.0(3) . . ?
C32 C31 C30 122.4(3) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.4(4) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C36 120.5(3) . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 C36 120.4(3) . . ?
C30 C35 C34 120.8(4) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
O1 C36 C34 113.9(3) . . ?
O2 C36 O1 124.1(4) . . ?
O2 C36 C34 122.0(3) . . ?
C38 C37 O8 122.1(3) . . ?
C42 C37 O8 116.6(3) . . ?
C42 C37 C38 121.1(3) . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.2(4) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.7(4) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C43 120.4(3) . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 C43 120.7(3) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.7(3) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
O13 C43 C40 117.6(4) . . ?
O14 C43 O13 125.0(4) . . ?
O14 C43 C40 117.4(3) . . ?
C45 C44 H44 119.9 . . ?
C49 C44 H44 119.9 . . ?
C49 C44 C45 120.1(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 O9 119.5(3) . . ?
C45 C46 C47 121.3(3) . . ?
C47 C46 O9 119.0(3) . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.9(4) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 119.5(4) . . ?
C44 C49 C50 120.5(4) . . ?
C48 C49 C50 120.0(4) . . ?
O11 C50 O12 124.5(4) . . ?
O11 C50 C49 122.0(4) . . ?
O12 C50 C49 113.4(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 O2 C36 O1 46.3(6) 1_544 . . . ?
Mn1 O2 C36 C34 -132.2(3) 1_544 . . . ?
Mn1 O4 C29 O3 -44.3(7) 1_544 . . . ?
Mn1 O4 C29 C26 136.4(3) 1_544 . . . ?
Mn1 O13 C43 O14 -25.6(7) . . . . ?
Mn1 O13 C43 C40 153.1(3) . . . . ?
Mn1 N4 C13 C14 170.7(4) . . . . ?
Mn1 N4 C17 C16 -169.4(3) . . . . ?
Mn1 N4 C17 C18 10.7(5) . . . . ?
Mn1 N5 C18 C17 6.4(4) . . . . ?
Mn1 N5 C18 C19 -172.6(3) . . . . ?
Mn1 N5 C22 C21 172.9(3) . . . . ?
P1 O7 C31 C30 66.0(4) . . . . ?
P1 O7 C31 C32 -118.2(3) . . . . ?
P1 O8 C37 C38 -51.7(5) . . . . ?
P1 O8 C37 C42 133.5(3) . . . . ?
P2 O9 C46 C45 -92.4(4) . . . . ?
P2 O9 C46 C47 93.0(4) . . . . ?
P2 O10 C23 C24 115.1(4) . . . . ?
P2 O10 C23 C28 -70.0(5) . . . . ?
P3 O5 C12 C7 -73.8(4) . . . . ?
P3 O5 C12 C11 110.7(3) . . . . ?
P3 O6 C1 C2 108.9(3) . . . . ?
P3 O6 C1 C6 -76.5(4) . . . . ?
O5 P3 O6 C1 40.6(3) . . . . ?
O5 P3 N2 P1 -131.6(2) . . . . ?
O5 P3 N3 P2 137.4(2) . . . . ?
O6 P3 O5 C12 49.2(3) . . . . ?
O6 P3 N2 P1 117.7(2) . . . . ?
O6 P3 N3 P2 -111.4(2) . . . . ?
O6 C1 C2 C3 172.3(3) . . . . ?
O6 C1 C6 C5 -169.8(3) . . . . ?
O6 C1 C6 C7 10.2(6) . . . . ?
O7 P1 O8 C37 173.2(3) . . . . ?
O7 P1 N1 P2 -125.3(2) . . . . ?
O7 P1 N2 P3 129.2(2) . . . . ?
O7 C31 C32 C33 -176.8(3) . . . . ?
O8 P1 O7 C31 -174.4(3) . . . . ?
O8 P1 N1 P2 132.2(2) . . . . ?
O8 P1 N2 P3 -127.7(2) . . . . ?
O8 C37 C38 C39 -176.6(4) . . . . ?
O8 C37 C42 C41 174.9(3) . . . . ?
O9 P2 O10 C23 172.8(3) . . . . ?
O9 P2 N1 P1 -129.7(2) . . . . ?
O9 P2 N3 P3 121.6(2) . . . . ?
O9 C46 C47 C48 178.0(4) . . . . ?
O10 P2 O9 C46 179.1(3) . . . . ?
O10 P2 N1 P1 128.3(2) . . . . ?
O10 P2 N3 P3 -135.9(2) . . . . ?
O10 C23 C24 C25 173.2(3) . . . . ?
O10 C23 C28 C27 -174.9(4) . . . . ?
N1 P1 O7 C31 71.7(3) . . . . ?
N1 P1 O8 C37 -72.6(3) . . . . ?
N1 P1 N2 P3 0.5(3) . . . . ?
N1 P2 O9 C46 65.5(3) . . . . ?
N1 P2 O10 C23 -73.8(3) . . . . ?
N1 P2 N3 P3 -7.3(3) . . . . ?
N2 P1 O7 C31 -59.7(3) . . . . ?
N2 P1 O8 C37 58.4(3) . . . . ?
N2 P1 N1 P2 3.7(3) . . . . ?
N2 P3 O5 C12 -63.4(3) . . . . ?
N2 P3 O6 C1 157.3(3) . . . . ?
N2 P3 N3 P2 11.2(3) . . . . ?
N3 P2 O9 C46 -66.8(3) . . . . ?
N3 P2 O10 C23 58.3(3) . . . . ?
N3 P2 N1 P1 -0.4(3) . . . . ?
N3 P3 O5 C12 166.5(3) . . . . ?
N3 P3 O6 C1 -73.2(3) . . . . ?
N3 P3 N2 P1 -7.7(3) . . . . ?
N4 C13 C14 C15 -0.8(8) . . . . ?
N4 C17 C18 N5 -11.1(5) . . . . ?
N4 C17 C18 C19 167.9(4) . . . . ?
N5 C18 C19 C20 -0.9(6) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C1 C6 C7 C8 -142.0(4) . . . . ?
C1 C6 C7 C12 40.3(6) . . . . ?
C2 C1 C6 C5 4.6(6) . . . . ?
C2 C1 C6 C7 -175.4(4) . . . . ?
C2 C3 C4 C5 2.9(7) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C1 -3.4(6) . . . . ?
C4 C5 C6 C7 176.6(4) . . . . ?
C5 C6 C7 C8 38.0(6) . . . . ?
C5 C6 C7 C12 -139.7(4) . . . . ?
C6 C1 C2 C3 -2.1(6) . . . . ?
C6 C7 C8 C9 -177.0(4) . . . . ?
C6 C7 C12 O5 1.6(6) . . . . ?
C6 C7 C12 C11 176.7(4) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C8 C7 C12 O5 -176.2(3) . . . . ?
C8 C7 C12 C11 -1.1(6) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C10 C11 C12 O5 175.5(4) . . . . ?
C10 C11 C12 C7 0.2(6) . . . . ?
C12 C7 C8 C9 0.8(7) . . . . ?
C13 N4 C17 C16 3.2(6) . . . . ?
C13 N4 C17 C18 -176.8(4) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 N4 -2.7(7) . . . . ?
C15 C16 C17 C18 177.3(4) . . . . ?
C16 C17 C18 N5 169.0(4) . . . . ?
C16 C17 C18 C19 -12.0(6) . . . . ?
C17 N4 C13 C14 -1.5(7) . . . . ?
C17 C18 C19 C20 -179.8(4) . . . . ?
C18 N5 C22 C21 -1.5(6) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 C21 C22 N5 -0.1(7) . . . . ?
C22 N5 C18 C17 -179.0(4) . . . . ?
C22 N5 C18 C19 2.0(6) . . . . ?
C23 C24 C25 C26 2.4(6) . . . . ?
C24 C23 C28 C27 -0.3(7) . . . . ?
C24 C25 C26 C27 -1.4(6) . . . . ?
C24 C25 C26 C29 176.8(4) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C25 C26 C29 O3 19.1(6) . . . . ?
C25 C26 C29 O4 -161.6(4) . . . . ?
C26 C27 C28 C23 1.3(7) . . . . ?
C27 C26 C29 O3 -162.8(4) . . . . ?
C27 C26 C29 O4 16.6(6) . . . . ?
C28 C23 C24 C25 -1.5(6) . . . . ?
C29 C26 C27 C28 -178.6(4) . . . . ?
C30 C31 C32 C33 -1.1(6) . . . . ?
C31 C30 C35 C34 -2.7(6) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
C32 C33 C34 C36 -178.0(4) . . . . ?
C33 C34 C35 C30 0.5(6) . . . . ?
C33 C34 C36 O1 -17.4(6) . . . . ?
C33 C34 C36 O2 161.2(4) . . . . ?
C35 C30 C31 O7 178.7(3) . . . . ?
C35 C30 C31 C32 3.0(6) . . . . ?
C35 C34 C36 O1 163.1(4) . . . . ?
C35 C34 C36 O2 -18.3(6) . . . . ?
C36 C34 C35 C30 179.9(4) . . . . ?
C37 C38 C39 C40 1.2(7) . . . . ?
C38 C37 C42 C41 0.1(6) . . . . ?
C38 C39 C40 C41 1.7(6) . . . . ?
C38 C39 C40 C43 -178.7(4) . . . . ?
C39 C40 C41 C42 -3.8(6) . . . . ?
C39 C40 C43 O13 16.6(6) . . . . ?
C39 C40 C43 O14 -164.6(4) . . . . ?
C40 C41 C42 C37 2.9(6) . . . . ?
C41 C40 C43 O13 -163.8(4) . . . . ?
C41 C40 C43 O14 14.9(6) . . . . ?
C42 C37 C38 C39 -2.1(6) . . . . ?
C43 C40 C41 C42 176.7(4) . . . . ?
C44 C45 C46 O9 -174.9(3) . . . . ?
C44 C45 C46 C47 -0.4(6) . . . . ?
C44 C49 C50 O11 159.6(5) . . . . ?
C44 C49 C50 O12 -18.1(6) . . . . ?
C45 C44 C49 C48 2.9(6) . . . . ?
C45 C44 C49 C50 -176.6(4) . . . . ?
C45 C46 C47 C48 3.5(6) . . . . ?
C46 C47 C48 C49 -3.4(6) . . . . ?
C47 C48 C49 C44 0.2(6) . . . . ?
C47 C48 C49 C50 179.8(4) . . . . ?
C48 C49 C50 O11 -20.0(7) . . . . ?
C48 C49 C50 O12 162.3(4) . . . . ?
C49 C44 C45 C46 -2.9(6) . . . . ?

_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_25gtu005_h4l1_mn_phen_dmf_su_0
_database_code_depnum_ccdc_archive 'CCDC 2513804'
loop_
_audit_author_name
_audit_author_address
'Yunus Zorlu'
;Gebze Technical University
T?rkiye
;
_audit_update_record             
;
2025-12-06 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_audit_creation_date             2025-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H40 Mn2 N7 O14 P3, 1[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C67 H49 Mn2 N8 O16 P3'
_chemical_formula_weight         1424.93
_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'
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      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                   8.8654(17)
_cell_length_b                   17.045(4)
_cell_length_c                   21.439(4)
_cell_angle_alpha                78.045(4)
_cell_angle_beta                 84.341(4)
_cell_angle_gamma                78.032(4)
_cell_volume                     3095.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS)'
_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    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29669
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.101
_diffrn_reflns_theta_max         25.101
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6055
_reflns_number_total             10964
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      0.930
_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)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C32(H32), C35(H35), C36(H36), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60),
 C61(H61), C62(H62)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.19318(7) 0.99387(3) 0.82431(3) 0.03674(18) Uani 1 1 d . . . . .
Mn2 Mn 0.65689(8) 0.07012(4) 0.67392(3) 0.0433(2) Uani 1 1 d . . . . .
P1 P 0.62643(13) 0.54685(6) 0.77894(5) 0.0371(3) Uani 1 1 d . . . . .
P2 P 0.66839(13) 0.57974(6) 0.64760(5) 0.0404(3) Uani 1 1 d . . . . .
P3 P 0.92095(13) 0.52092(6) 0.72193(6) 0.0389(3) Uani 1 1 d . . . . .
O1 O 0.5904(3) 0.61482(16) 0.82007(13) 0.0447(7) Uani 1 1 d . . . . .
O2 O 0.5300(3) 0.48410(15) 0.82009(12) 0.0431(7) Uani 1 1 d . . . . .
O3 O 0.6324(3) 0.66939(15) 0.60588(13) 0.0448(7) Uani 1 1 d . . . . .
O4 O 0.6201(3) 0.52727(16) 0.60163(13) 0.0473(8) Uani 1 1 d . . . . .
O5 O 1.0482(3) 0.44079(14) 0.72283(12) 0.0376(7) Uani 1 1 d . . . . .
O6 O 1.0400(3) 0.57620(15) 0.72851(13) 0.0435(7) Uani 1 1 d . . . . .
O7 O 0.6199(4) 0.10950(18) 0.79889(16) 0.0622(9) Uani 1 1 d . . . . .
O8 O 0.5180(4) 0.17142(19) 0.70691(16) 0.0685(10) Uani 1 1 d . . . . .
O9 O 0.9466(3) 0.07643(17) 0.77339(15) 0.0524(8) Uani 1 1 d . . . . .
O10 O 0.8507(3) 0.12168(17) 0.67689(15) 0.0552(8) Uani 1 1 d . . . . .
O11 O 0.8151(3) 0.95747(16) 0.64638(13) 0.0456(7) Uani 1 1 d . . . . .
O12 O 0.7255(3) 0.94709(15) 0.74647(12) 0.0397(7) Uani 1 1 d . . . . .
O13 O 0.0071(3) 0.90210(17) 0.82587(14) 0.0507(8) Uani 1 1 d . . . . .
O14 O -0.0534(4) 0.8116(2) 0.91058(16) 0.0686(10) Uani 1 1 d . . . . .
N1 N 0.5606(4) 0.57934(19) 0.71071(15) 0.0408(9) Uani 1 1 d . . . . .
N2 N 0.8473(4) 0.55014(19) 0.65418(15) 0.0407(9) Uani 1 1 d . . . . .
N3 N 0.8052(3) 0.51084(19) 0.78180(15) 0.0378(8) Uani 1 1 d . . . . .
N4 N -0.1901(4) 1.0330(2) 0.91867(16) 0.0421(9) Uani 1 1 d . . . . .
N5 N -0.3536(4) 0.92694(19) 0.89453(16) 0.0392(9) Uani 1 1 d . . . . .
N6 N 0.6320(4) 0.11266(19) 0.56890(16) 0.0433(9) Uani 1 1 d . . . . .
N7 N 0.4366(4) 0.0374(2) 0.65245(18) 0.0441(9) Uani 1 1 d . . . . .
C1 C 0.4445(5) 0.6661(2) 0.8271(2) 0.0419(11) Uani 1 1 d . . . . .
C2 C 0.3522(5) 0.6467(3) 0.8799(2) 0.0629(14) Uani 1 1 d . . . . .
H2 H 0.379132 0.597673 0.908439 0.076 Uiso 1 1 calc R U . . .
C3 C 0.2165(5) 0.7011(3) 0.8907(2) 0.0603(14) Uani 1 1 d . . . . .
H3 H 0.152825 0.688015 0.926905 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1747(5) 0.7737(2) 0.8491(2) 0.0389(10) Uani 1 1 d . . . . .
C5 C 0.2720(6) 0.7904(3) 0.7961(2) 0.0577(13) Uani 1 1 d . . . . .
H5 H 0.245484 0.839285 0.767225 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4072(5) 0.7378(3) 0.7839(2) 0.0584(14) Uani 1 1 d . . . . .
H6 H 0.471019 0.750464 0.747694 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0293(5) 0.8329(3) 0.8639(2) 0.0461(12) Uani 1 1 d . . . . .
C8 C 0.9833(4) 0.6608(2) 0.7240(2) 0.0371(10) Uani 1 1 d . . . . .
C9 C 0.9023(5) 0.6893(2) 0.77474(19) 0.0407(11) Uani 1 1 d . . . . .
H9 H 0.885050 0.654026 0.812956 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8460(5) 0.7734(2) 0.76729(19) 0.0418(11) Uani 1 1 d . . . . .
H10 H 0.790746 0.794230 0.801373 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8699(4) 0.8258(2) 0.71148(19) 0.0343(10) Uani 1 1 d . . . . .
C12 C 0.9569(5) 0.7946(2) 0.6622(2) 0.0479(12) Uani 1 1 d . . . . .
H12 H 0.976750 0.829760 0.624254 0.058 Uiso 1 1 calc R U . . .
C13 C 1.0151(5) 0.7118(2) 0.6681(2) 0.0464(12) Uani 1 1 d . . . . .
H13 H 1.074661 0.691153 0.634768 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8020(5) 0.9147(2) 0.7010(2) 0.0353(10) Uani 1 1 d . . . . .
C15 C 0.6768(5) 0.6820(2) 0.5400(2) 0.0456(11) Uani 1 1 d . . . . .
C16 C 0.7994(5) 0.7194(3) 0.5191(2) 0.0533(12) Uani 1 1 d . . . . .
H16 H 0.861114 0.728938 0.548321 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8315(6) 0.7428(3) 0.4547(2) 0.0571(13) Uani 1 1 d . . . . .
H17 H 0.915984 0.767449 0.440140 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7380(6) 0.7296(3) 0.4121(2) 0.0591(13) Uani 1 1 d . . . . .
H18 H 0.757476 0.747012 0.368535 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6159(6) 0.6909(3) 0.4333(2) 0.0544(13) Uani 1 1 d . . . . .
H19 H 0.553574 0.682467 0.403802 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5836(5) 0.6638(3) 0.4986(2) 0.0456(11) Uani 1 1 d . . . . .
C21 C 0.4592(5) 0.6178(3) 0.5217(2) 0.0450(11) Uani 1 1 d . . . . .
C22 C 0.4776(5) 0.5523(3) 0.5728(2) 0.0451(11) Uani 1 1 d . . . . .
C23 C 0.3642(6) 0.5073(3) 0.5942(2) 0.0581(13) Uani 1 1 d . . . . .
H23 H 0.379209 0.464236 0.629038 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2265(6) 0.5270(3) 0.5630(3) 0.0660(15) Uani 1 1 d . . . . .
H24 H 0.148942 0.496928 0.576676 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2065(6) 0.5904(3) 0.5126(3) 0.0693(15) Uani 1 1 d . . . . .
H25 H 0.114428 0.603593 0.492020 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3193(6) 0.6355(3) 0.4912(2) 0.0584(13) Uani 1 1 d . . . . .
H26 H 0.303006 0.678269 0.456263 0.070 Uiso 1 1 calc R U . . .
C27 C 1.0095(4) 0.3650(2) 0.72208(19) 0.0336(10) Uani 1 1 d . . . . .
C28 C 1.0745(4) 0.3002(2) 0.76733(19) 0.0385(10) Uani 1 1 d . . . . .
H28 H 1.134889 0.308102 0.797714 0.046 Uiso 1 1 calc R U . . .
C29 C 1.0484(5) 0.2231(2) 0.7669(2) 0.0437(11) Uani 1 1 d . . . . .
H29 H 1.092358 0.178641 0.796815 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9570(4) 0.2121(2) 0.72190(19) 0.0348(10) Uani 1 1 d . . . . .
C31 C 0.8930(5) 0.2787(2) 0.6775(2) 0.0435(11) Uani 1 1 d . . . . .
H31 H 0.830463 0.271467 0.647608 0.052 Uiso 1 1 calc R U . . .
C32 C 0.9201(5) 0.3558(2) 0.67686(19) 0.0400(10) Uani 1 1 d . . . . .
H32 H 0.878525 0.400297 0.646355 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9166(5) 0.1300(3) 0.7239(2) 0.0437(11) Uani 1 1 d . . . . .
C34 C 0.5372(5) 0.4066(2) 0.80520(19) 0.0370(10) Uani 1 1 d . . . . .
C35 C 0.6311(5) 0.3408(2) 0.8381(2) 0.0439(11) Uani 1 1 d . . . . .
H35 H 0.692445 0.347144 0.868805 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6336(5) 0.2647(2) 0.8252(2) 0.0455(11) Uani 1 1 d . . . . .
H36 H 0.696722 0.219359 0.847834 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5450(5) 0.2539(2) 0.77954(19) 0.0372(10) Uani 1 1 d . . . . .
C38 C 0.4500(5) 0.3225(2) 0.74742(19) 0.0413(11) Uani 1 1 d . . . . .
H38 H 0.389836 0.316893 0.716012 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4429(5) 0.3988(2) 0.76113(19) 0.0408(11) Uani 1 1 d . . . . .
H39 H 0.375208 0.443965 0.740774 0.049 Uiso 1 1 calc R U . . .
C40 C 0.5600(5) 0.1720(3) 0.7612(2) 0.0459(12) Uani 1 1 d . . . . .
C41 C -0.4315(5) 0.8733(3) 0.8832(2) 0.0485(12) Uani 1 1 d . . . . .
H41 H -0.446346 0.872672 0.840968 0.058 Uiso 1 1 calc R U . . .
C42 C -0.4919(5) 0.8180(3) 0.9310(3) 0.0648(15) Uani 1 1 d . . . . .
H42 H -0.543757 0.780558 0.920827 0.078 Uiso 1 1 calc R U . . .
C43 C -0.4739(6) 0.8197(3) 0.9931(3) 0.0676(15) Uani 1 1 d . . . . .
H43 H -0.513186 0.782922 1.025751 0.081 Uiso 1 1 calc R U . . .
C44 C -0.3971(5) 0.8761(3) 1.0075(2) 0.0511(12) Uani 1 1 d . . . . .
C45 C -0.3793(6) 0.8833(3) 1.0714(2) 0.0665(15) Uani 1 1 d . . . . .
H45 H -0.416210 0.847605 1.105581 0.080 Uiso 1 1 calc R U . . .
C46 C -0.3096(6) 0.9413(3) 1.0822(2) 0.0680(15) Uani 1 1 d . . . . .
H46 H -0.302411 0.946183 1.124144 0.082 Uiso 1 1 calc R U . . .
C47 C -0.2463(5) 0.9957(3) 1.0322(2) 0.0529(13) Uani 1 1 d . . . . .
C48 C -0.1721(6) 1.0573(3) 1.0414(3) 0.0633(15) Uani 1 1 d . . . . .
H48 H -0.164334 1.065242 1.082525 0.076 Uiso 1 1 calc R U . . .
C49 C -0.1124(5) 1.1049(3) 0.9911(3) 0.0615(14) Uani 1 1 d . . . . .
H49 H -0.065116 1.146467 0.997034 0.074 Uiso 1 1 calc R U . . .
C50 C -0.1223(5) 1.0911(3) 0.9298(2) 0.0506(12) Uani 1 1 d . . . . .
H50 H -0.079621 1.123858 0.895267 0.061 Uiso 1 1 calc R U . . .
C51 C -0.2556(5) 0.9875(2) 0.9691(2) 0.0382(10) Uani 1 1 d . . . . .
C52 C -0.3363(5) 0.9280(2) 0.9562(2) 0.0415(11) Uani 1 1 d . . . . .
C53 C 0.7281(6) 0.1477(3) 0.5282(3) 0.0644(15) Uani 1 1 d . . . . .
H53 H 0.813764 0.158698 0.544137 0.077 Uiso 1 1 calc R U . . .
C54 C 0.7122(8) 0.1696(3) 0.4634(3) 0.0825(19) Uani 1 1 d . . . . .
H54 H 0.785674 0.193594 0.436421 0.099 Uiso 1 1 calc R U . . .
C55 C 0.5870(8) 0.1551(3) 0.4402(2) 0.0733(17) Uani 1 1 d . . . . .
H55 H 0.572107 0.170637 0.396739 0.088 Uiso 1 1 calc R U . . .
C56 C 0.4783(6) 0.1168(3) 0.4812(2) 0.0549(13) Uani 1 1 d . . . . .
C57 C 0.3470(8) 0.0993(3) 0.4603(3) 0.0762(18) Uani 1 1 d . . . . .
H57 H 0.330633 0.111265 0.416879 0.091 Uiso 1 1 calc R U . . .
C58 C 0.2440(7) 0.0654(3) 0.5016(3) 0.0734(18) Uani 1 1 d . . . . .
H58 H 0.156276 0.055657 0.486361 0.088 Uiso 1 1 calc R U . . .
C59 C 0.2664(6) 0.0441(3) 0.5685(3) 0.0534(13) Uani 1 1 d . . . . .
C60 C 0.1645(6) 0.0109(3) 0.6140(3) 0.0754(17) Uani 1 1 d . . . . .
H60 H 0.073023 0.001817 0.601518 0.090 Uiso 1 1 calc R U . . .
C61 C 0.1949(6) -0.0087(3) 0.6762(3) 0.0700(16) Uani 1 1 d . . . . .
H61 H 0.124547 -0.030198 0.706632 0.084 Uiso 1 1 calc R U . . .
C62 C 0.3357(6) 0.0039(3) 0.6945(2) 0.0636(14) Uani 1 1 d . . . . .
H62 H 0.358616 -0.011609 0.737215 0.076 Uiso 1 1 calc R U . . .
C63 C 0.4007(5) 0.0584(2) 0.5909(2) 0.0373(10) Uani 1 1 d . . . . .
C64 C 0.5057(5) 0.0967(2) 0.5465(2) 0.0395(10) 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 O7 2.303(3) 1_465 ?
Mn1 O9 2.128(3) 1_465 ?
Mn1 O12 2.229(3) 1_455 ?
Mn1 O13 2.107(3) . ?
Mn1 N4 2.262(3) . ?
Mn1 N5 2.265(3) . ?
Mn2 O8 2.109(3) . ?
Mn2 O10 2.098(3) . ?
Mn2 O11 2.279(3) 1_545 ?
Mn2 O12 2.344(3) 1_545 ?
Mn2 N6 2.236(4) . ?
Mn2 N7 2.252(4) . ?
P1 O1 1.561(3) . ?
P1 O2 1.579(3) . ?
P1 N1 1.577(3) . ?
P1 N3 1.578(3) . ?
P2 O3 1.589(3) . ?
P2 O4 1.601(3) . ?
P2 N1 1.577(3) . ?
P2 N2 1.572(3) . ?
P3 O5 1.579(3) . ?
P3 O6 1.587(3) . ?
P3 N2 1.593(3) . ?
P3 N3 1.566(3) . ?
O1 C1 1.417(5) . ?
O2 C34 1.410(4) . ?
O3 C15 1.412(5) . ?
O4 C22 1.408(5) . ?
O5 C27 1.408(4) . ?
O6 C8 1.411(4) . ?
O7 C40 1.251(5) . ?
O8 C40 1.259(5) . ?
O9 C33 1.259(5) . ?
O10 C33 1.260(5) . ?
O11 C14 1.253(4) . ?
O12 C14 1.285(4) . ?
O13 C7 1.277(5) . ?
O14 C7 1.219(5) . ?
N4 C50 1.330(5) . ?
N4 C51 1.351(5) . ?
N5 C41 1.327(5) . ?
N5 C52 1.349(5) . ?
N6 C53 1.300(5) . ?
N6 C64 1.358(5) . ?
N7 C62 1.333(5) . ?
N7 C63 1.346(5) . ?
C1 C2 1.354(6) . ?
C1 C6 1.373(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(6) . ?
C4 C5 1.376(6) . ?
C4 C7 1.514(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(6) . ?
C6 H6 0.9300 . ?
C8 C9 1.363(5) . ?
C8 C13 1.369(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(5) . ?
C11 C12 1.378(5) . ?
C11 C14 1.489(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.364(6) . ?
C15 C20 1.391(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(6) . ?
C20 C21 1.472(6) . ?
C21 C22 1.387(6) . ?
C21 C26 1.407(6) . ?
C22 C23 1.376(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(5) . ?
C27 C32 1.363(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(5) . ?
C30 C31 1.381(5) . ?
C30 C33 1.505(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(5) . ?
C32 H32 0.9300 . ?
C34 C35 1.359(5) . ?
C34 C39 1.365(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(5) . ?
C37 C38 1.386(5) . ?
C37 C40 1.504(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.388(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.363(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(6) . ?
C44 C45 1.428(6) . ?
C44 C52 1.400(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.338(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.417(7) . ?
C47 C48 1.406(7) . ?
C47 C51 1.399(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.343(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.397(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.439(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.346(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.408(7) . ?
C56 C57 1.396(7) . ?
C56 C64 1.403(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.341(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.429(7) . ?
C59 C60 1.377(7) . ?
C59 C63 1.410(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.345(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.415(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.421(6) . ?

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
O9 Mn1 O7 80.06(11) 1_465 1_465 ?
O9 Mn1 O12 102.68(11) 1_465 1_455 ?
O9 Mn1 N4 94.44(13) 1_465 . ?
O9 Mn1 N5 166.47(11) 1_465 . ?
O12 Mn1 O7 87.42(11) 1_455 1_465 ?
O12 Mn1 N4 160.26(12) 1_455 . ?
O12 Mn1 N5 88.86(11) 1_455 . ?
O13 Mn1 O7 165.14(12) . 1_465 ?
O13 Mn1 O9 86.74(12) . 1_465 ?
O13 Mn1 O12 88.87(10) . 1_455 ?
O13 Mn1 N4 101.97(12) . . ?
O13 Mn1 N5 100.70(12) . . ?
N4 Mn1 O7 85.94(12) . 1_465 ?
N4 Mn1 N5 73.06(12) . . ?
N5 Mn1 O7 93.61(11) . 1_465 ?
O8 Mn2 O11 175.27(12) . 1_545 ?
O8 Mn2 O12 119.23(12) . 1_545 ?
O8 Mn2 N6 99.44(13) . . ?
O8 Mn2 N7 87.19(12) . . ?
O10 Mn2 O8 88.69(12) . . ?
O10 Mn2 O11 89.60(11) . 1_545 ?
O10 Mn2 O12 99.50(11) . 1_545 ?
O10 Mn2 N6 95.51(13) . . ?
O10 Mn2 N7 167.43(13) . . ?
O11 Mn2 O12 56.77(9) 1_545 1_545 ?
N6 Mn2 O11 85.11(11) . 1_545 ?
N6 Mn2 O12 138.53(10) . 1_545 ?
N6 Mn2 N7 73.49(13) . . ?
N7 Mn2 O11 95.38(11) . 1_545 ?
N7 Mn2 O12 92.87(11) . 1_545 ?
O1 P1 O2 99.55(14) . . ?
O1 P1 N1 111.30(17) . . ?
O1 P1 N3 106.58(16) . . ?
N1 P1 O2 110.08(16) . . ?
N1 P1 N3 117.20(17) . . ?
N3 P1 O2 110.67(16) . . ?
O3 P2 O4 101.40(15) . . ?
N1 P2 O3 107.35(17) . . ?
N1 P2 O4 112.20(17) . . ?
N2 P2 O3 110.45(17) . . ?
N2 P2 O4 106.15(16) . . ?
N2 P2 N1 118.06(18) . . ?
O5 P3 O6 94.38(14) . . ?
O5 P3 N2 110.82(15) . . ?
O6 P3 N2 110.20(16) . . ?
N3 P3 O5 110.62(16) . . ?
N3 P3 O6 112.16(16) . . ?
N3 P3 N2 116.51(18) . . ?
C1 O1 P1 125.0(2) . . ?
C34 O2 P1 121.4(2) . . ?
C15 O3 P2 119.4(2) . . ?
C22 O4 P2 120.4(2) . . ?
C27 O5 P3 121.8(2) . . ?
C8 O6 P3 117.6(2) . . ?
C40 O7 Mn1 152.2(3) . 1_645 ?
C40 O8 Mn2 107.9(3) . . ?
C33 O9 Mn1 128.2(3) . 1_645 ?
C33 O10 Mn2 130.3(3) . . ?
C14 O11 Mn2 93.4(2) . 1_565 ?
Mn1 O12 Mn2 99.83(10) 1_655 1_565 ?
C14 O12 Mn1 130.4(2) . 1_655 ?
C14 O12 Mn2 89.6(2) . 1_565 ?
C7 O13 Mn1 126.3(3) . . ?
P2 N1 P1 122.0(2) . . ?
P2 N2 P3 122.1(2) . . ?
P3 N3 P1 122.8(2) . . ?
C50 N4 Mn1 127.1(3) . . ?
C50 N4 C51 117.9(4) . . ?
C51 N4 Mn1 114.8(3) . . ?
C41 N5 Mn1 126.7(3) . . ?
C41 N5 C52 117.3(4) . . ?
C52 N5 Mn1 113.9(3) . . ?
C53 N6 Mn2 126.5(4) . . ?
C53 N6 C64 118.3(4) . . ?
C64 N6 Mn2 115.2(3) . . ?
C62 N7 Mn2 126.9(3) . . ?
C62 N7 C63 117.4(4) . . ?
C63 N7 Mn2 115.6(3) . . ?
C2 C1 O1 118.6(4) . . ?
C2 C1 C6 121.7(4) . . ?
C6 C1 O1 119.3(4) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C7 119.8(4) . . ?
C5 C4 C7 122.8(4) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.7(4) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 117.8(4) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
O13 C7 C4 115.5(4) . . ?
O14 C7 O13 126.2(4) . . ?
O14 C7 C4 118.3(4) . . ?
C9 C8 O6 119.9(4) . . ?
C9 C8 C13 122.2(4) . . ?
C13 C8 O6 117.9(3) . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.6(4) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 C14 122.8(4) . . ?
C12 C11 C14 118.7(4) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 118.6(4) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O11 C14 O12 120.0(4) . . ?
O11 C14 C11 119.1(4) . . ?
O12 C14 C11 120.8(4) . . ?
C16 C15 O3 118.6(4) . . ?
C16 C15 C20 122.6(4) . . ?
C20 C15 O3 118.4(4) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(5) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 116.2(4) . . ?
C15 C20 C21 122.1(4) . . ?
C19 C20 C21 121.6(4) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 C26 116.9(4) . . ?
C26 C21 C20 121.7(4) . . ?
C21 C22 O4 119.4(4) . . ?
C23 C22 O4 118.1(4) . . ?
C23 C22 C21 122.4(4) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.1(5) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(5) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 O5 116.0(3) . . ?
C32 C27 O5 121.6(4) . . ?
C32 C27 C28 122.3(4) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.9(4) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C33 120.9(4) . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 C33 119.6(4) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 118.2(4) . . ?
C27 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
O9 C33 O10 125.5(4) . . ?
O9 C33 C30 117.2(4) . . ?
O10 C33 C30 117.3(4) . . ?
C35 C34 O2 118.9(4) . . ?
C35 C34 C39 121.8(4) . . ?
C39 C34 O2 119.2(4) . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 117.7(4) . . ?
C36 C37 C40 121.3(4) . . ?
C38 C37 C40 120.8(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 118.7(4) . . ?
C34 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
O7 C40 O8 124.1(4) . . ?
O7 C40 C37 118.6(4) . . ?
O8 C40 C37 117.2(4) . . ?
N5 C41 H41 118.3 . . ?
N5 C41 C42 123.5(4) . . ?
C42 C41 H41 118.3 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.7(5) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 122.9(5) . . ?
C43 C44 C52 117.3(4) . . ?
C52 C44 C45 119.8(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.6(5) . . ?
C47 C46 H46 118.7 . . ?
C48 C47 C46 124.4(5) . . ?
C51 C47 C46 118.5(5) . . ?
C51 C47 C48 117.1(5) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 119.1(5) . . ?
C50 C49 H49 120.5 . . ?
N4 C50 C49 122.9(5) . . ?
N4 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
N4 C51 C47 122.7(4) . . ?
N4 C51 C52 117.4(4) . . ?
C47 C51 C52 119.9(4) . . ?
N5 C52 C44 123.2(4) . . ?
N5 C52 C51 117.8(4) . . ?
C44 C52 C51 119.0(4) . . ?
N6 C53 H53 117.6 . . ?
N6 C53 C54 124.7(5) . . ?
C54 C53 H53 117.6 . . ?
C53 C54 H54 121.0 . . ?
C55 C54 C53 117.9(5) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(5) . . ?
C56 C55 H55 119.7 . . ?
C57 C56 C55 123.7(6) . . ?
C57 C56 C64 119.6(5) . . ?
C64 C56 C55 116.8(5) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.3(5) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(5) . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 124.7(5) . . ?
C60 C59 C63 116.5(5) . . ?
C63 C59 C58 118.8(5) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(5) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 118.9(5) . . ?
C62 C61 H61 120.5 . . ?
N7 C62 C61 122.2(5) . . ?
N7 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
N7 C63 C59 123.7(4) . . ?
N7 C63 C64 117.4(4) . . ?
C59 C63 C64 118.9(4) . . ?
N6 C64 C56 121.6(4) . . ?
N6 C64 C63 118.3(4) . . ?
C56 C64 C63 120.2(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 O7 C40 O8 56.5(9) 1_645 . . . ?
Mn1 O7 C40 C37 -119.7(6) 1_645 . . . ?
Mn1 O9 C33 O10 -40.1(6) 1_645 . . . ?
Mn1 O9 C33 C30 137.2(3) 1_645 . . . ?
Mn1 O12 C14 O11 -98.2(4) 1_655 . . . ?
Mn1 O12 C14 C11 84.6(4) 1_655 . . . ?
Mn1 O13 C7 O14 -9.3(6) . . . . ?
Mn1 O13 C7 C4 172.1(2) . . . . ?
Mn1 N4 C50 C49 -172.8(3) . . . . ?
Mn1 N4 C51 C47 171.3(3) . . . . ?
Mn1 N4 C51 C52 -8.1(4) . . . . ?
Mn1 N5 C41 C42 161.1(3) . . . . ?
Mn1 N5 C52 C44 -165.2(3) . . . . ?
Mn1 N5 C52 C51 16.9(4) . . . . ?
Mn2 O8 C40 O7 -27.7(5) . . . . ?
Mn2 O8 C40 C37 148.6(3) . . . . ?
Mn2 O10 C33 O9 43.8(6) . . . . ?
Mn2 O10 C33 C30 -133.6(3) . . . . ?
Mn2 O11 C14 O12 -4.6(4) 1_565 . . . ?
Mn2 O11 C14 C11 172.7(3) 1_565 . . . ?
Mn2 O12 C14 O11 4.4(4) 1_565 . . . ?
Mn2 O12 C14 C11 -172.8(3) 1_565 . . . ?
Mn2 N6 C53 C54 176.8(3) . . . . ?
Mn2 N6 C64 C56 -177.3(3) . . . . ?
Mn2 N6 C64 C63 2.4(4) . . . . ?
Mn2 N7 C62 C61 175.3(3) . . . . ?
Mn2 N7 C63 C59 -179.0(3) . . . . ?
Mn2 N7 C63 C64 1.4(4) . . . . ?
P1 O1 C1 C2 98.5(4) . . . . ?
P1 O1 C1 C6 -87.9(5) . . . . ?
P1 O2 C34 C35 98.5(4) . . . . ?
P1 O2 C34 C39 -85.6(4) . . . . ?
P2 O3 C15 C16 -106.8(4) . . . . ?
P2 O3 C15 C20 80.0(4) . . . . ?
P2 O4 C22 C21 74.9(5) . . . . ?
P2 O4 C22 C23 -108.9(4) . . . . ?
P3 O5 C27 C28 -130.7(3) . . . . ?
P3 O5 C27 C32 52.8(5) . . . . ?
P3 O6 C8 C9 77.8(4) . . . . ?
P3 O6 C8 C13 -103.3(4) . . . . ?
O1 P1 O2 C34 -173.9(3) . . . . ?
O1 P1 N1 P2 120.4(2) . . . . ?
O1 P1 N3 P3 -113.8(2) . . . . ?
O1 C1 C2 C3 173.1(4) . . . . ?
O1 C1 C6 C5 -173.0(4) . . . . ?
O2 P1 O1 C1 -68.9(3) . . . . ?
O2 P1 N1 P2 -130.2(2) . . . . ?
O2 P1 N3 P3 138.9(2) . . . . ?
O2 C34 C35 C36 177.6(3) . . . . ?
O2 C34 C39 C38 -179.4(3) . . . . ?
O3 P2 O4 C22 -48.2(3) . . . . ?
O3 P2 N1 P1 -128.2(2) . . . . ?
O3 P2 N2 P3 123.5(2) . . . . ?
O3 C15 C16 C17 -170.8(4) . . . . ?
O3 C15 C20 C19 168.8(3) . . . . ?
O3 C15 C20 C21 -11.9(6) . . . . ?
O4 P2 O3 C15 -43.7(3) . . . . ?
O4 P2 N1 P1 121.2(2) . . . . ?
O4 P2 N2 P3 -127.3(2) . . . . ?
O4 C22 C23 C24 -175.0(4) . . . . ?
O5 P3 O6 C8 174.1(3) . . . . ?
O5 P3 N2 P2 136.3(2) . . . . ?
O5 P3 N3 P1 -142.2(2) . . . . ?
O5 C27 C28 C29 -176.3(3) . . . . ?
O5 C27 C32 C31 177.1(3) . . . . ?
O6 P3 O5 C27 176.1(3) . . . . ?
O6 P3 N2 P2 -120.6(2) . . . . ?
O6 P3 N3 P1 113.8(2) . . . . ?
O6 C8 C9 C10 -178.7(3) . . . . ?
O6 C8 C13 C12 178.2(4) . . . . ?
N1 P1 O1 C1 47.1(4) . . . . ?
N1 P1 O2 C34 69.1(3) . . . . ?
N1 P1 N3 P3 11.6(3) . . . . ?
N1 P2 O3 C15 -161.5(3) . . . . ?
N1 P2 O4 C22 66.1(3) . . . . ?
N1 P2 N2 P3 -0.5(3) . . . . ?
N2 P2 O3 C15 68.5(3) . . . . ?
N2 P2 O4 C22 -163.6(3) . . . . ?
N2 P2 N1 P1 -2.7(3) . . . . ?
N2 P3 O5 C27 -70.3(3) . . . . ?
N2 P3 O6 C8 60.0(3) . . . . ?
N2 P3 N3 P1 -14.5(3) . . . . ?
N3 P1 O1 C1 176.0(3) . . . . ?
N3 P1 O2 C34 -62.0(3) . . . . ?
N3 P1 N1 P2 -2.6(3) . . . . ?
N3 P3 O5 C27 60.5(3) . . . . ?
N3 P3 O6 C8 -71.6(3) . . . . ?
N3 P3 N2 P2 8.7(3) . . . . ?
N4 C51 C52 N5 -6.0(5) . . . . ?
N4 C51 C52 C44 176.0(4) . . . . ?
N5 C41 C42 C43 1.5(7) . . . . ?
N6 C53 C54 C55 1.2(8) . . . . ?
N7 C63 C64 N6 -2.5(5) . . . . ?
N7 C63 C64 C56 177.2(3) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C2 C3 C4 C7 -177.6(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C3 C4 C7 O13 173.5(4) . . . . ?
C3 C4 C7 O14 -5.2(6) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C5 C4 C7 O13 -4.2(6) . . . . ?
C5 C4 C7 O14 177.1(4) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C7 C4 C5 C6 177.5(4) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C8 C13 C12 -3.0(7) . . . . ?
C9 C10 C11 C12 -2.4(6) . . . . ?
C9 C10 C11 C14 175.7(4) . . . . ?
C10 C11 C12 C13 1.9(6) . . . . ?
C10 C11 C14 O11 -172.4(4) . . . . ?
C10 C11 C14 O12 4.8(6) . . . . ?
C11 C12 C13 C8 0.7(7) . . . . ?
C12 C11 C14 O11 5.7(6) . . . . ?
C12 C11 C14 O12 -177.1(4) . . . . ?
C13 C8 C9 C10 2.5(6) . . . . ?
C14 C11 C12 C13 -176.2(4) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C15 C20 C21 C22 -39.1(6) . . . . ?
C15 C20 C21 C26 144.0(4) . . . . ?
C16 C15 C20 C19 -4.1(6) . . . . ?
C16 C15 C20 C21 175.1(4) . . . . ?
C16 C17 C18 C19 -2.1(7) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C15 3.1(6) . . . . ?
C18 C19 C20 C21 -176.2(4) . . . . ?
C19 C20 C21 C22 140.1(4) . . . . ?
C19 C20 C21 C26 -36.8(6) . . . . ?
C20 C15 C16 C17 2.1(6) . . . . ?
C20 C21 C22 O4 -2.5(6) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C20 C21 C26 C25 178.3(4) . . . . ?
C21 C22 C23 C24 1.1(7) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C26 0.3(8) . . . . ?
C24 C25 C26 C21 -0.7(7) . . . . ?
C26 C21 C22 O4 174.6(3) . . . . ?
C26 C21 C22 C23 -1.4(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C27 C32 C31 0.9(6) . . . . ?
C28 C29 C30 C31 0.3(6) . . . . ?
C28 C29 C30 C33 -175.0(4) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C29 C30 C33 O9 11.7(6) . . . . ?
C29 C30 C33 O10 -170.8(4) . . . . ?
C30 C31 C32 C27 -1.3(6) . . . . ?
C31 C30 C33 O9 -163.5(4) . . . . ?
C31 C30 C33 O10 14.0(6) . . . . ?
C32 C27 C28 C29 0.1(6) . . . . ?
C33 C30 C31 C32 176.1(4) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C34 C39 C38 -3.6(6) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C35 C36 C37 C40 173.9(4) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C36 C37 C40 O7 19.7(6) . . . . ?
C36 C37 C40 O8 -156.7(4) . . . . ?
C37 C38 C39 C34 3.1(6) . . . . ?
C38 C37 C40 O7 -165.3(4) . . . . ?
C38 C37 C40 O8 18.2(6) . . . . ?
C39 C34 C35 C36 1.8(6) . . . . ?
C40 C37 C38 C39 -175.8(4) . . . . ?
C41 N5 C52 C44 -0.4(6) . . . . ?
C41 N5 C52 C51 -178.4(3) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C45 177.5(5) . . . . ?
C42 C43 C44 C52 -2.0(7) . . . . ?
C43 C44 C45 C46 -177.2(5) . . . . ?
C43 C44 C52 N5 2.1(6) . . . . ?
C43 C44 C52 C51 -180.0(4) . . . . ?
C44 C45 C46 C47 -2.2(8) . . . . ?
C45 C44 C52 N5 -177.4(4) . . . . ?
C45 C44 C52 C51 0.5(6) . . . . ?
C45 C46 C47 C48 -179.9(5) . . . . ?
C45 C46 C47 C51 -0.8(7) . . . . ?
C46 C47 C48 C49 178.5(4) . . . . ?
C46 C47 C51 N4 -175.8(4) . . . . ?
C46 C47 C51 C52 3.7(6) . . . . ?
C47 C48 C49 C50 -1.3(7) . . . . ?
C47 C51 C52 N5 174.5(4) . . . . ?
C47 C51 C52 C44 -3.5(6) . . . . ?
C48 C47 C51 N4 3.4(6) . . . . ?
C48 C47 C51 C52 -177.1(4) . . . . ?
C48 C49 C50 N4 0.7(7) . . . . ?
C50 N4 C51 C47 -4.0(6) . . . . ?
C50 N4 C51 C52 176.5(4) . . . . ?
C51 N4 C50 C49 1.9(6) . . . . ?
C51 C47 C48 C49 -0.7(7) . . . . ?
C52 N5 C41 C42 -1.5(6) . . . . ?
C52 C44 C45 C46 2.4(7) . . . . ?
C53 N6 C64 C56 0.3(6) . . . . ?
C53 N6 C64 C63 180.0(4) . . . . ?
C53 C54 C55 C56 -1.7(7) . . . . ?
C54 C55 C56 C57 -179.3(5) . . . . ?
C54 C55 C56 C64 1.5(7) . . . . ?
C55 C56 C57 C58 -177.4(5) . . . . ?
C55 C56 C64 N6 -0.7(6) . . . . ?
C55 C56 C64 C63 179.6(4) . . . . ?
C56 C57 C58 C59 -1.5(7) . . . . ?
C57 C56 C64 N6 180.0(4) . . . . ?
C57 C56 C64 C63 0.3(6) . . . . ?
C57 C58 C59 C60 178.5(5) . . . . ?
C57 C58 C59 C63 -0.7(7) . . . . ?
C58 C59 C60 C61 179.0(4) . . . . ?
C58 C59 C63 N7 -177.0(4) . . . . ?
C58 C59 C63 C64 2.7(5) . . . . ?
C59 C60 C61 C62 -1.2(7) . . . . ?
C59 C63 C64 N6 177.8(3) . . . . ?
C59 C63 C64 C56 -2.5(5) . . . . ?
C60 C59 C63 N7 3.7(6) . . . . ?
C60 C59 C63 C64 -176.6(4) . . . . ?
C60 C61 C62 N7 2.5(7) . . . . ?
C62 N7 C63 C59 -2.5(6) . . . . ?
C62 N7 C63 C64 177.9(4) . . . . ?
C63 N7 C62 C61 -0.7(6) . . . . ?
C63 C59 C60 C61 -1.7(7) . . . . ?
C64 N6 C53 C54 -0.5(6) . . . . ?
C64 C56 C57 C58 1.8(7) . . . . ?

_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 -0.524 0.500 1.000 428.8 108.1 '2 DMF,2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
