# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_201611180
_database_code_depnum_ccdc_archive 'CCDC 2009638'
loop_
_audit_author_name
_audit_author_address
'yanjie liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2016-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H38 Mn2 O8 P2'
_chemical_formula_sum            'C46 H38 Mn2 O8 P2'
_chemical_formula_weight         890.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3750(5)
_cell_length_b                   15.3397(4)
_cell_length_c                   23.4824(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.276(4)
_cell_angle_gamma                90
_cell_volume                     4355.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7650
_cell_measurement_theta_min      4.6540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19772
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.655
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00  -18.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00  -48.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -47.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -63.00  -34.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00  111.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00   99.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00  104.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025   37.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   15.00   47.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025   37.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00   53.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  -99.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   85.00  111.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   59.00   86.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00   82.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   14.00   96.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025   37.0000  150.0000 164

#__ type_ start__ end____ width___ exp.time_
 14 omega    3.00   63.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  -99.0000   60.0000 120

#__ type_ start__ end____ width___ exp.time_
 15 omega    5.00   57.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  -37.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 16 omega   61.00   88.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   74.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   83.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 19 omega  148.00  175.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega   87.00  164.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 154

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 22 omega   55.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00   63.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   91.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00  115.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 154

#__ type_ start__ end____ width___ exp.time_
 26 omega   66.00   97.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
 27 omega   60.00   95.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 28 omega   61.00  127.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1214427000
_diffrn_orient_matrix_UB_12      0.0258992000
_diffrn_orient_matrix_UB_13      0.0240592000
_diffrn_orient_matrix_UB_21      -0.0308049000
_diffrn_orient_matrix_UB_22      0.0330859000
_diffrn_orient_matrix_UB_23      0.0564215000
_diffrn_orient_matrix_UB_31      0.0232789000
_diffrn_orient_matrix_UB_32      -0.0912028000
_diffrn_orient_matrix_UB_33      0.0272877000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5677
_reflns_number_total             7715
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.039
_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)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C21(H21), C22(H22), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41),
  C42(H42), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.5242(3) 0.2561(2) 0.01094(16) 0.0558(9) Uani 1 1 d . . . . .
C2 C 0.5892(3) 0.4040(2) 0.05809(15) 0.0528(8) Uani 1 1 d . . . . .
C3 C 0.6796(3) 0.2569(3) 0.10160(16) 0.0603(9) Uani 1 1 d . . . . .
C4 C 0.4059(3) 0.2258(2) 0.10138(13) 0.0429(7) Uani 1 1 d . . . . .
C5 C 0.3676(3) 0.3094(2) 0.07971(13) 0.0441(7) Uani 1 1 d . . . . .
C6 C 0.4201(3) 0.37767(19) 0.11594(13) 0.0422(7) Uani 1 1 d . . . . .
C7 C 0.5021(2) 0.34791(18) 0.16407(12) 0.0379(6) Uani 1 1 d . . . . .
C8 C 0.2782(3) 0.3240(2) 0.02517(15) 0.0591(9) Uani 1 1 d . . . . .
H8A H 0.2965 0.3742 0.0046 0.089 Uiso 1 1 calc GR . . . .
H8B H 0.2085 0.3335 0.0360 0.089 Uiso 1 1 calc GR . . . .
H8C H 0.2731 0.2737 0.0005 0.089 Uiso 1 1 calc GR . . . .
C9 C 0.3882(3) 0.4722(2) 0.10551(15) 0.0532(8) Uani 1 1 d . . . . .
H9A H 0.4530 0.5080 0.1156 0.080 Uiso 1 1 calc GR . . . .
H9B H 0.3368 0.4881 0.1291 0.080 Uiso 1 1 calc GR . . . .
H9C H 0.3543 0.4806 0.0651 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.3623(3) 0.1404(2) 0.07628(14) 0.0511(8) Uani 1 1 d . . . . .
C11 C 0.2496(3) 0.1240(3) 0.06553(16) 0.0677(11) Uani 1 1 d . . . . .
H11 H 0.2014 0.1676 0.0720 0.081 Uiso 1 1 calc R . . . .
C12 C 0.2079(5) 0.0432(3) 0.0452(2) 0.0885(15) Uani 1 1 d . . . . .
H12 H 0.1323 0.0326 0.0383 0.106 Uiso 1 1 calc R . . . .
C13 C 0.2784(6) -0.0210(3) 0.0352(2) 0.0952(17) Uani 1 1 d . . . . .
H13 H 0.2502 -0.0745 0.0205 0.114 Uiso 1 1 calc R . . . .
C14 C 0.3900(5) -0.0068(3) 0.0468(2) 0.0876(15) Uani 1 1 d . . . . .
H14 H 0.4376 -0.0512 0.0410 0.105 Uiso 1 1 calc R . . . .
C15 C 0.4324(4) 0.0738(2) 0.06740(17) 0.0662(10) Uani 1 1 d . . . . .
H15 H 0.5084 0.0830 0.0752 0.079 Uiso 1 1 calc R . . . .
C16 C 0.5634(2) 0.40940(17) 0.21125(13) 0.0382(6) Uani 1 1 d . . . . .
H16 H 0.5628 0.4664 0.1923 0.046 Uiso 1 1 calc R . . . .
C17 C 0.4931(2) 0.42056(18) 0.25663(13) 0.0393(7) Uani 1 1 d . . . . .
C18 C 0.4426(2) 0.50082(18) 0.26284(13) 0.0413(7) Uani 1 1 d . . . . .
H18 H 0.4564 0.5481 0.2407 0.050 Uiso 1 1 calc R . . . .
C19 C 0.3731(3) 0.5113(2) 0.30088(14) 0.0464(7) Uani 1 1 d . . . . .
H19 H 0.3400 0.5651 0.3038 0.056 Uiso 1 1 calc R . . . .
C20 C 0.3522(3) 0.4422(2) 0.33487(14) 0.0476(8) Uani 1 1 d . . . . .
C21 C 0.4016(3) 0.3620(2) 0.32970(14) 0.0466(7) Uani 1 1 d . . . . .
H21 H 0.3891 0.3152 0.3527 0.056 Uiso 1 1 calc R . . . .
C22 C 0.4691(3) 0.35200(19) 0.29047(13) 0.0417(7) Uani 1 1 d . . . . .
H22 H 0.4996 0.2975 0.2865 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2473(4) 0.3893(3) 0.4017(2) 0.0866(14) Uani 1 1 d . . . . .
H23A H 0.2148 0.3454 0.3742 0.130 Uiso 1 1 calc GR . . . .
H23B H 0.1934 0.4095 0.4226 0.130 Uiso 1 1 calc GR . . . .
H23C H 0.3093 0.3650 0.4287 0.130 Uiso 1 1 calc GR . . . .
C24 C 0.8354(3) 0.5062(3) 0.14189(17) 0.0610(9) Uani 1 1 d . . . . .
C25 C 0.6800(3) 0.6118(2) 0.15647(17) 0.0595(9) Uani 1 1 d . . . . .
C26 C 0.8841(4) 0.6594(3) 0.17914(17) 0.0678(10) Uani 1 1 d . . . . .
C27 C 0.8454(3) 0.6110(2) 0.29094(14) 0.0436(7) Uani 1 1 d . . . . .
C28 C 0.9254(3) 0.5498(2) 0.28067(14) 0.0477(8) Uani 1 1 d . . . . .
C29 C 0.8754(3) 0.4685(2) 0.26066(14) 0.0470(7) Uani 1 1 d . . . . .
C30 C 0.7585(2) 0.46762(19) 0.25416(13) 0.0409(7) Uani 1 1 d . . . . .
C31 C 1.0481(3) 0.5668(3) 0.29113(19) 0.0666(10) Uani 1 1 d . . . . .
H31A H 1.0786 0.5361 0.2625 0.100 Uiso 1 1 calc GR . . . .
H31B H 1.0829 0.5468 0.3294 0.100 Uiso 1 1 calc GR . . . .
H31C H 1.0609 0.6282 0.2881 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.9420(3) 0.3890(2) 0.25000(18) 0.0624(10) Uani 1 1 d . . . . .
H32A H 0.9018 0.3573 0.2170 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.9543 0.3521 0.2838 0.094 Uiso 1 1 calc GR . . . .
H32C H 1.0118 0.4075 0.2426 0.094 Uiso 1 1 calc GR . . . .
C33 C 0.8655(3) 0.7014(2) 0.31401(14) 0.0478(8) Uani 1 1 d . . . . .
C34 C 0.7931(3) 0.7683(2) 0.29153(16) 0.0533(8) Uani 1 1 d . . . . .
H34 H 0.7355 0.7571 0.2598 0.064 Uiso 1 1 calc R . . . .
C35 C 0.8050(3) 0.8513(2) 0.31541(18) 0.0623(10) Uani 1 1 d . . . . .
H35 H 0.7551 0.8949 0.3001 0.075 Uiso 1 1 calc R . . . .
C36 C 0.8903(4) 0.8689(3) 0.36147(19) 0.0691(11) Uani 1 1 d . . . . .
H36 H 0.8986 0.9245 0.3775 0.083 Uiso 1 1 calc R . . . .
C37 C 0.9634(3) 0.8043(3) 0.38378(17) 0.0681(11) Uani 1 1 d . . . . .
H37 H 1.0217 0.8168 0.4148 0.082 Uiso 1 1 calc R . . . .
C38 C 0.9520(3) 0.7205(2) 0.36085(16) 0.0585(9) Uani 1 1 d . . . . .
H38 H 1.0020 0.6773 0.3768 0.070 Uiso 1 1 calc R . . . .
C39 C 0.6888(2) 0.38652(18) 0.23438(13) 0.0389(7) Uani 1 1 d . . . . .
H39 H 0.7151 0.3634 0.2009 0.047 Uiso 1 1 calc R . . . .
C40 C 0.7169(2) 0.31741(19) 0.28223(14) 0.0418(7) Uani 1 1 d . . . . .
C41 C 0.7211(3) 0.3362(2) 0.33995(14) 0.0515(8) Uani 1 1 d . . . . .
H41 H 0.7039 0.3923 0.3502 0.062 Uiso 1 1 calc R . . . .
C42 C 0.7502(3) 0.2740(2) 0.38323(15) 0.0623(10) Uani 1 1 d . . . . .
H42 H 0.7516 0.2883 0.4219 0.075 Uiso 1 1 calc R . . . .
C43 C 0.7774(3) 0.1901(2) 0.36879(16) 0.0570(9) Uani 1 1 d . . . . .
C44 C 0.7748(3) 0.1709(2) 0.31153(16) 0.0548(9) Uani 1 1 d . . . . .
H44 H 0.7928 0.1149 0.3014 0.066 Uiso 1 1 calc R . . . .
C45 C 0.7460(3) 0.2330(2) 0.26864(14) 0.0474(7) Uani 1 1 d . . . . .
H45 H 0.7460 0.2186 0.2302 0.057 Uiso 1 1 calc R . . . .
C46 C 0.8193(6) 0.1428(4) 0.4672(2) 0.140(3) Uani 1 1 d . . . . .
H46A H 0.7495 0.1636 0.4734 0.210 Uiso 1 1 calc GR . . . .
H46B H 0.8749 0.1866 0.4792 0.210 Uiso 1 1 calc GR . . . .
H46C H 0.8396 0.0907 0.4896 0.210 Uiso 1 1 calc GR . . . .
P1 P 0.50595(7) 0.23160(5) 0.16754(3) 0.04292(19) Uani 1 1 d . . . . .
P2 P 0.70941(7) 0.56739(5) 0.27785(4) 0.04373(19) Uani 1 1 d . . . . .
Mn1 Mn 0.54293(4) 0.30201(3) 0.08292(2) 0.04076(13) Uani 1 1 d . . . . .
Mn2 Mn 0.80590(4) 0.57111(3) 0.20019(2) 0.04461(14) Uani 1 1 d . . . . .
O1 O 0.5124(3) 0.2254(2) -0.03394(12) 0.0849(9) Uani 1 1 d . . . . .
O2 O 0.6154(3) 0.46890(17) 0.04185(13) 0.0784(8) Uani 1 1 d . . . . .
O3 O 0.7658(2) 0.2268(2) 0.11232(15) 0.0988(11) Uani 1 1 d . . . . .
O4 O 0.2832(2) 0.45960(17) 0.37183(11) 0.0674(7) Uani 1 1 d . . . . .
O5 O 0.5996(3) 0.63817(19) 0.12840(15) 0.0910(10) Uani 1 1 d . . . . .
O6 O 0.8553(3) 0.4647(2) 0.10486(13) 0.0956(11) Uani 1 1 d . . . . .
O7 O 0.9333(3) 0.7156(2) 0.16518(16) 0.1051(12) Uani 1 1 d . . . . .
O8 O 0.8104(3) 0.12457(18) 0.40811(13) 0.0842(9) 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
C1 Mn1 1.800(4) . ?
C1 O1 1.135(4) . ?
C2 Mn1 1.805(4) . ?
C2 O2 1.138(4) . ?
C3 Mn1 1.794(4) . ?
C3 O3 1.141(4) . ?
C4 C5 1.424(4) . ?
C4 C10 1.488(4) . ?
C4 P1 1.771(3) . ?
C4 Mn1 2.178(3) . ?
C5 C6 1.416(4) . ?
C5 C8 1.520(4) . ?
C5 Mn1 2.158(3) . ?
C6 C7 1.424(4) . ?
C6 C9 1.509(4) . ?
C6 Mn1 2.182(3) . ?
C7 C16 1.528(4) . ?
C7 P1 1.786(3) . ?
C7 Mn1 2.189(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.386(5) . ?
C10 C15 1.385(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.521(4) . ?
C16 C39 1.571(4) . ?
C17 C18 1.403(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 C21 1.391(4) . ?
C20 O4 1.367(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 O4 1.410(5) . ?
C24 Mn2 1.792(4) . ?
C24 O6 1.146(4) . ?
C25 Mn2 1.786(4) . ?
C25 O5 1.144(4) . ?
C26 Mn2 1.795(4) . ?
C26 O7 1.142(4) . ?
C27 C28 1.422(4) . ?
C27 C33 1.491(4) . ?
C27 P2 1.775(3) . ?
C27 Mn2 2.170(3) . ?
C28 C29 1.426(4) . ?
C28 C31 1.509(5) . ?
C28 Mn2 2.163(3) . ?
C29 C30 1.423(4) . ?
C29 C32 1.521(4) . ?
C29 Mn2 2.172(3) . ?
C30 C39 1.529(4) . ?
C30 P2 1.779(3) . ?
C30 Mn2 2.188(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.391(5) . ?
C33 C38 1.393(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.368(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.368(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9800 . ?
C39 C40 1.530(4) . ?
C40 C41 1.376(4) . ?
C40 C45 1.400(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(5) . ?
C43 C44 1.370(5) . ?
C43 O8 1.367(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(4) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 O8 1.396(6) . ?
P1 Mn1 2.3898(9) . ?
P2 Mn2 2.3835(10) . ?

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 C1 Mn1 178.6(3) . . ?
O2 C2 Mn1 178.1(4) . . ?
O3 C3 Mn1 178.3(4) . . ?
C5 C4 C10 125.9(3) . . ?
C5 C4 P1 112.7(2) . . ?
C5 C4 Mn1 70.06(17) . . ?
C10 C4 P1 121.2(2) . . ?
C10 C4 Mn1 128.7(2) . . ?
P1 C4 Mn1 73.67(11) . . ?
C4 C5 C8 124.1(3) . . ?
C4 C5 Mn1 71.58(18) . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 C8 123.8(3) . . ?
C6 C5 Mn1 71.86(17) . . ?
C8 C5 Mn1 125.7(2) . . ?
C5 C6 C7 113.5(3) . . ?
C5 C6 C9 122.8(3) . . ?
C5 C6 Mn1 70.05(17) . . ?
C7 C6 C9 123.7(3) . . ?
C7 C6 Mn1 71.27(16) . . ?
C9 C6 Mn1 129.2(2) . . ?
C6 C7 C16 122.5(3) . . ?
C6 C7 P1 111.3(2) . . ?
C6 C7 Mn1 70.70(16) . . ?
C16 C7 P1 125.4(2) . . ?
C16 C7 Mn1 131.2(2) . . ?
P1 C7 Mn1 73.11(10) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C4 119.8(3) . . ?
C15 C10 C4 121.5(3) . . ?
C15 C10 C11 118.5(3) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.4(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C7 C16 H16 105.5 . . ?
C7 C16 C39 114.5(2) . . ?
C17 C16 C7 107.9(2) . . ?
C17 C16 H16 105.5 . . ?
C17 C16 C39 116.9(2) . . ?
C39 C16 H16 105.5 . . ?
C18 C17 C16 120.4(3) . . ?
C22 C17 C16 122.7(3) . . ?
C22 C17 C18 116.8(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.2(3) . . ?
O4 C20 C19 115.8(3) . . ?
O4 C20 C21 125.0(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.2(3) . . ?
C21 C22 H22 118.9 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
O6 C24 Mn2 179.3(4) . . ?
O5 C25 Mn2 179.7(4) . . ?
O7 C26 Mn2 179.3(4) . . ?
C28 C27 C33 127.4(3) . . ?
C28 C27 P2 113.0(2) . . ?
C28 C27 Mn2 70.55(19) . . ?
C33 C27 P2 119.5(2) . . ?
C33 C27 Mn2 127.2(2) . . ?
P2 C27 Mn2 73.55(12) . . ?
C27 C28 C29 111.4(3) . . ?
C27 C28 C31 124.9(3) . . ?
C27 C28 Mn2 71.15(18) . . ?
C29 C28 C31 123.7(3) . . ?
C29 C28 Mn2 71.13(19) . . ?
C31 C28 Mn2 126.4(2) . . ?
C28 C29 C32 122.9(3) . . ?
C28 C29 Mn2 70.45(18) . . ?
C30 C29 C28 113.8(3) . . ?
C30 C29 C32 123.3(3) . . ?
C30 C29 Mn2 71.57(17) . . ?
C32 C29 Mn2 128.8(2) . . ?
C29 C30 C39 122.4(3) . . ?
C29 C30 P2 111.4(2) . . ?
C29 C30 Mn2 70.33(17) . . ?
C39 C30 P2 126.0(2) . . ?
C39 C30 Mn2 128.2(2) . . ?
P2 C30 Mn2 73.04(11) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 120.3(3) . . ?
C34 C33 C38 118.0(3) . . ?
C38 C33 C27 121.6(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 119.9(4) . . ?
C37 C38 H38 120.0 . . ?
C16 C39 H39 106.0 . . ?
C30 C39 C16 112.0(2) . . ?
C30 C39 H39 106.0 . . ?
C30 C39 C40 108.4(2) . . ?
C40 C39 C16 117.5(2) . . ?
C40 C39 H39 106.0 . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 C45 117.4(3) . . ?
C45 C40 C39 120.2(3) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 118.8(3) . . ?
O8 C43 C42 124.7(4) . . ?
O8 C43 C44 116.5(3) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
C4 P1 C7 90.20(15) . . ?
C4 P1 Mn1 61.00(10) . . ?
C7 P1 Mn1 61.23(9) . . ?
C27 P2 C30 90.23(15) . . ?
C27 P2 Mn2 60.85(10) . . ?
C30 P2 Mn2 61.41(9) . . ?
C1 Mn1 C2 91.28(16) . . ?
C1 Mn1 C4 91.50(14) . . ?
C1 Mn1 C5 93.44(15) . . ?
C1 Mn1 C6 125.56(15) . . ?
C1 Mn1 C7 159.35(15) . . ?
C1 Mn1 P1 126.48(12) . . ?
C2 Mn1 C4 147.53(14) . . ?
C2 Mn1 C5 109.18(14) . . ?
C2 Mn1 C6 86.94(14) . . ?
C2 Mn1 C7 98.64(13) . . ?
C2 Mn1 P1 142.23(11) . . ?
C3 Mn1 C1 90.29(17) . . ?
C3 Mn1 C2 93.79(17) . . ?
C3 Mn1 C4 118.54(15) . . ?
C3 Mn1 C5 156.62(15) . . ?
C3 Mn1 C6 144.15(15) . . ?
C3 Mn1 C7 106.95(14) . . ?
C3 Mn1 P1 87.69(12) . . ?
C4 Mn1 C6 65.43(12) . . ?
C4 Mn1 C7 70.48(11) . . ?
C4 Mn1 P1 45.33(8) . . ?
C5 Mn1 C4 38.35(11) . . ?
C5 Mn1 C6 38.09(11) . . ?
C5 Mn1 C7 66.23(11) . . ?
C5 Mn1 P1 71.59(9) . . ?
C6 Mn1 C7 38.03(11) . . ?
C6 Mn1 P1 70.97(8) . . ?
C7 Mn1 P1 45.66(7) . . ?
C24 Mn2 C26 89.97(19) . . ?
C24 Mn2 C27 150.08(15) . . ?
C24 Mn2 C28 111.78(15) . . ?
C24 Mn2 C29 88.86(15) . . ?
C24 Mn2 C30 99.37(15) . . ?
C24 Mn2 P2 141.98(13) . . ?
C25 Mn2 C24 92.84(17) . . ?
C25 Mn2 C26 91.92(18) . . ?
C25 Mn2 C27 116.91(15) . . ?
C25 Mn2 C28 154.94(16) . . ?
C25 Mn2 C29 143.63(15) . . ?
C25 Mn2 C30 106.14(15) . . ?
C25 Mn2 P2 86.02(13) . . ?
C26 Mn2 C27 92.06(16) . . ?
C26 Mn2 C28 92.66(16) . . ?
C26 Mn2 C29 124.43(16) . . ?
C26 Mn2 C30 159.09(16) . . ?
C26 Mn2 P2 128.04(14) . . ?
C27 Mn2 C29 65.60(12) . . ?
C27 Mn2 C30 70.59(12) . . ?
C27 Mn2 P2 45.59(8) . . ?
C28 Mn2 C27 38.30(12) . . ?
C28 Mn2 C29 38.42(12) . . ?
C28 Mn2 C30 66.53(12) . . ?
C28 Mn2 P2 71.84(9) . . ?
C29 Mn2 C30 38.10(11) . . ?
C29 Mn2 P2 71.08(9) . . ?
C30 Mn2 P2 45.55(8) . . ?
C20 O4 C23 118.2(3) . . ?
C43 O8 C46 118.2(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
C4 C5 C6 C7 2.6(4) . . . . ?
C4 C5 C6 C9 -175.0(3) . . . . ?
C4 C5 C6 Mn1 60.5(2) . . . . ?
C4 C10 C11 C12 -176.4(3) . . . . ?
C4 C10 C15 C14 176.5(3) . . . . ?
C5 C4 C10 C11 -51.4(5) . . . . ?
C5 C4 C10 C15 133.6(4) . . . . ?
C5 C4 P1 C7 -3.0(2) . . . . ?
C5 C4 P1 Mn1 -59.5(2) . . . . ?
C5 C6 C7 C16 -175.5(3) . . . . ?
C5 C6 C7 P1 -4.8(3) . . . . ?
C5 C6 C7 Mn1 57.3(2) . . . . ?
C6 C7 C16 C17 85.5(3) . . . . ?
C6 C7 C16 C39 -142.4(3) . . . . ?
C6 C7 P1 C4 4.4(2) . . . . ?
C6 C7 P1 Mn1 60.69(19) . . . . ?
C7 C16 C17 C18 -111.3(3) . . . . ?
C7 C16 C17 C22 63.9(4) . . . . ?
C7 C16 C39 C30 149.7(2) . . . . ?
C7 C16 C39 C40 -83.8(3) . . . . ?
C8 C5 C6 C7 -179.3(3) . . . . ?
C8 C5 C6 C9 3.1(5) . . . . ?
C8 C5 C6 Mn1 -121.3(3) . . . . ?
C9 C6 C7 C16 2.0(4) . . . . ?
C9 C6 C7 P1 172.7(2) . . . . ?
C9 C6 C7 Mn1 -125.1(3) . . . . ?
C10 C4 C5 C6 175.3(3) . . . . ?
C10 C4 C5 C8 -2.8(5) . . . . ?
C10 C4 C5 Mn1 -124.0(3) . . . . ?
C10 C4 P1 C7 -177.8(3) . . . . ?
C10 C4 P1 Mn1 125.8(3) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C10 C15 C14 1.5(6) . . . . ?
C11 C12 C13 C14 1.9(7) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C14 C15 C10 -0.1(7) . . . . ?
C15 C10 C11 C12 -1.3(6) . . . . ?
C16 C7 P1 C4 174.8(3) . . . . ?
C16 C7 P1 Mn1 -129.0(3) . . . . ?
C16 C17 C18 C19 175.9(3) . . . . ?
C16 C17 C22 C21 -177.2(3) . . . . ?
C16 C39 C40 C41 -80.4(4) . . . . ?
C16 C39 C40 C45 103.5(3) . . . . ?
C17 C16 C39 C30 -82.7(3) . . . . ?
C17 C16 C39 C40 43.8(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C17 C22 C21 -1.9(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C18 C19 C20 O4 179.1(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C19 C20 O4 C23 171.7(3) . . . . ?
C20 C21 C22 C17 2.1(5) . . . . ?
C21 C20 O4 C23 -8.7(5) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C27 C28 C29 C32 -175.8(3) . . . . ?
C27 C28 C29 Mn2 60.0(2) . . . . ?
C27 C33 C34 C35 174.7(3) . . . . ?
C27 C33 C38 C37 -175.4(3) . . . . ?
C28 C27 C33 C34 140.9(3) . . . . ?
C28 C27 C33 C38 -43.5(5) . . . . ?
C28 C27 P2 C30 -3.2(3) . . . . ?
C28 C27 P2 Mn2 -59.8(2) . . . . ?
C28 C29 C30 C39 -178.8(3) . . . . ?
C28 C29 C30 P2 -3.9(4) . . . . ?
C28 C29 C30 Mn2 57.8(2) . . . . ?
C29 C30 C39 C16 -161.3(3) . . . . ?
C29 C30 C39 C40 67.4(3) . . . . ?
C29 C30 P2 C27 4.0(2) . . . . ?
C29 C30 P2 Mn2 60.1(2) . . . . ?
C30 C39 C40 C41 47.8(4) . . . . ?
C30 C39 C40 C45 -128.2(3) . . . . ?
C31 C28 C29 C30 179.8(3) . . . . ?
C31 C28 C29 C32 2.5(5) . . . . ?
C31 C28 C29 Mn2 -121.7(3) . . . . ?
C32 C29 C30 C39 -1.4(5) . . . . ?
C32 C29 C30 P2 173.4(3) . . . . ?
C32 C29 C30 Mn2 -124.8(3) . . . . ?
C33 C27 C28 C29 177.6(3) . . . . ?
C33 C27 C28 C31 -0.6(6) . . . . ?
C33 C27 C28 Mn2 -122.4(3) . . . . ?
C33 C27 P2 C30 -179.6(3) . . . . ?
C33 C27 P2 Mn2 123.8(3) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C34 C33 C38 C37 0.3(5) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C36 C37 C38 C33 0.6(6) . . . . ?
C38 C33 C34 C35 -1.0(5) . . . . ?
C39 C16 C17 C18 118.0(3) . . . . ?
C39 C16 C17 C22 -66.8(4) . . . . ?
C39 C30 P2 C27 178.6(3) . . . . ?
C39 C30 P2 Mn2 -125.2(3) . . . . ?
C39 C40 C41 C42 -177.8(3) . . . . ?
C39 C40 C45 C44 178.0(3) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C41 C40 C45 C44 1.7(5) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C41 C42 C43 O8 178.0(4) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C42 C43 O8 C46 -1.0(7) . . . . ?
C43 C44 C45 C40 -1.0(5) . . . . ?
C44 C43 O8 C46 176.9(5) . . . . ?
C45 C40 C41 C42 -1.6(5) . . . . ?
P1 C4 C5 C6 0.9(3) . . . . ?
P1 C4 C5 C8 -177.3(3) . . . . ?
P1 C4 C5 Mn1 61.60(17) . . . . ?
P1 C4 C10 C11 122.6(3) . . . . ?
P1 C4 C10 C15 -52.4(4) . . . . ?
P1 C7 C16 C17 -83.8(3) . . . . ?
P1 C7 C16 C39 48.3(3) . . . . ?
P2 C27 C28 C29 1.6(4) . . . . ?
P2 C27 C28 C31 -176.6(3) . . . . ?
P2 C27 C28 Mn2 61.57(18) . . . . ?
P2 C27 C33 C34 -43.3(4) . . . . ?
P2 C27 C33 C38 132.3(3) . . . . ?
P2 C30 C39 C16 24.6(3) . . . . ?
P2 C30 C39 C40 -106.7(3) . . . . ?
Mn1 C4 C5 C6 -60.7(2) . . . . ?
Mn1 C4 C5 C8 121.1(3) . . . . ?
Mn1 C4 C10 C11 -143.7(3) . . . . ?
Mn1 C4 C10 C15 41.3(5) . . . . ?
Mn1 C4 P1 C7 56.47(11) . . . . ?
Mn1 C5 C6 C7 -58.0(2) . . . . ?
Mn1 C5 C6 C9 124.4(3) . . . . ?
Mn1 C6 C7 C16 127.2(3) . . . . ?
Mn1 C6 C7 P1 -62.14(15) . . . . ?
Mn1 C7 C16 C17 177.7(2) . . . . ?
Mn1 C7 C16 C39 -50.3(3) . . . . ?
Mn1 C7 P1 C4 -56.29(11) . . . . ?
Mn2 C27 C28 C29 -60.0(2) . . . . ?
Mn2 C27 C28 C31 121.8(3) . . . . ?
Mn2 C27 C33 C34 47.9(4) . . . . ?
Mn2 C27 C33 C38 -136.6(3) . . . . ?
Mn2 C27 P2 C30 56.62(11) . . . . ?
Mn2 C28 C29 C30 -58.5(2) . . . . ?
Mn2 C28 C29 C32 124.2(3) . . . . ?
Mn2 C29 C30 C39 123.4(3) . . . . ?
Mn2 C29 C30 P2 -61.76(16) . . . . ?
Mn2 C30 C39 C16 -71.8(3) . . . . ?
Mn2 C30 C39 C40 156.9(2) . . . . ?
Mn2 C30 P2 C27 -56.16(12) . . . . ?
O4 C20 C21 C22 179.5(3) . . . . ?
O8 C43 C44 C45 -178.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.025 0.500 190 8 ' '
2 0.000 0.074 1.000 190 8 ' '

####################################################################### 
# 
# 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_mo_170721e_0m_sq_d
_database_code_depnum_ccdc_archive 'CCDC 2011029'
loop_
_audit_author_name
_audit_author_address
'yanjie liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-06-20 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C59 H48 Mn2 N3 O5 P3'
_chemical_formula_sum            'C59 H48 Mn2 N3 O5 P3'
_chemical_formula_weight         1081.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.0038(6)
_cell_length_b                   13.6029(7)
_cell_length_c                   18.5921(10)
_cell_angle_alpha                102.356(3)
_cell_angle_beta                 97.645(3)
_cell_angle_gamma                113.816(3)
_cell_volume                     2629.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.8350
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47201
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7295
_reflns_number_total             12195
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0124(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         12195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0797P)²+2.6233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1823
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C38(H38), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C37(H37), C17(H17), C49(H49), C43(H43), C53(H53), C51(H51),
 C41(H41), C36(H36), C42(H42), C10(H10), C27(H27), C9(H9), C33(H33), C34(H34),
 C26(H26), C35(H35), C6(H6), C25(H25), C8(H8), C18(H18), C7(H7), C50(H50),
 C52(H52), C40(H40), C19(H19), C24(H24)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C59(H59A,H59B,
 H59C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.51985(6) 0.42926(5) 0.65821(3) 0.02517(18) Uani 1 d . . .
Mn2 Mn 0.32267(7) 0.56347(5) 0.79243(4) 0.0327(2) Uani 1 d . . .
P3 P 0.44071(10) 0.24271(8) 0.80411(6) 0.0252(3) Uani 1 d . . .
P2 P 0.43958(10) 0.46174(8) 0.75396(6) 0.0257(3) Uani 1 d . . .
P1 P 0.67074(11) 0.39911(9) 0.73618(7) 0.0311(3) Uani 1 d . . .
C21 C 0.1986(4) 0.2783(3) 0.7270(2) 0.0258(9) Uani 1 d . . .
H21 H 0.2338 0.2594 0.6845 0.031 Uiso 1 calc . . R
C2 C 0.5738(4) 0.5707(4) 0.6553(3) 0.0325(10) Uani 1 d . . .
C47 C 0.7063(4) 0.4417(4) 0.6542(3) 0.0331(10) Uani 1 d . . .
C13 C 0.4196(4) 0.5444(3) 0.8904(2) 0.0342(10) Uani 1 d . . .
C32 C 0.6147(4) 0.1806(4) 0.8809(2) 0.0346(10) Uani 1 d . . .
C28 C 0.2784(4) 0.1719(3) 0.8067(2) 0.0264(9) Uani 1 d . . .
C14 C 0.3050(4) 0.4451(3) 0.8564(2) 0.0294(10) Uani 1 d . . .
C38 C 0.4458(4) 0.1866(3) 0.7033(2) 0.0250(9) Uani 1 d . . .
H38 H 0.3613 0.1600 0.6716 0.030 Uiso 1 calc . . R
C39 C 0.4739(4) 0.0864(3) 0.6921(2) 0.0287(9) Uani 1 d . . .
C29 C 0.2718(4) 0.1176(3) 0.8600(2) 0.0303(10) Uani 1 d . . .
C30 C 0.3879(4) 0.1150(3) 0.8915(2) 0.0318(10) Uani 1 d . . .
C23 C 0.0840(4) 0.0714(3) 0.7003(3) 0.0374(11) Uani 1 d . . .
C45 C 0.5211(4) 0.2725(3) 0.5994(2) 0.0304(10) Uani 1 d . . .
C31 C 0.4859(4) 0.1683(3) 0.8622(2) 0.0312(10) Uani 1 d . . .
C44 C 0.5339(4) 0.2793(3) 0.6762(2) 0.0268(9) Uani 1 d . . .
C15 C 0.2986(4) 0.3910(3) 0.7796(2) 0.0263(9) Uani 1 d . . .
C46 C 0.6183(5) 0.3673(4) 0.5860(3) 0.0358(11) Uani 1 d . . .
C20 C 0.0758(4) 0.2771(3) 0.6922(3) 0.0307(10) Uani 1 d . . .
C22 C 0.1676(4) 0.1798(3) 0.7634(2) 0.0280(9) Uani 1 d . . .
H22 H 0.1173 0.1895 0.7993 0.034 Uiso 1 calc . . R
C1 C 0.3835(5) 0.3892(4) 0.5860(3) 0.0366(11) Uani 1 d . . .
C48 C 0.8256(5) 0.5427(4) 0.6622(3) 0.0483(13) Uani 1 d . . .
C4 C 0.3770(6) 0.7112(4) 0.8332(3) 0.0611(16) Uani 1 d . . .
C16 C -0.1179(5) 0.2601(4) 0.7031(4) 0.0540(14) Uani 1 d . . .
H16 H -0.1752 0.2561 0.7328 0.065 Uiso 1 calc . . R
C58 C 0.3975(5) 0.0635(4) 0.9551(3) 0.0512(14) Uani 1 d . . .
H58A H 0.4844 0.0867 0.9774 0.077 Uiso 1 calc . . GR
H58B H 0.3546 -0.0170 0.9352 0.077 Uiso 1 calc . . GR
H58C H 0.3598 0.0882 0.9930 0.077 Uiso 1 calc . . GR
C37 C 0.7181(5) 0.2835(4) 0.8908(3) 0.0480(13) Uani 1 d . . .
H37 H 0.7053 0.3460 0.8886 0.058 Uiso 1 calc . . R
C12 C 0.5024(4) 0.5684(3) 0.8413(2) 0.0321(10) Uani 1 d . . .
C3 C 0.2998(6) 0.5745(4) 0.6982(3) 0.0519(14) Uani 1 d . . .
C11 C 0.6350(5) 0.6571(4) 0.8653(3) 0.0456(13) Uani 1 d . . .
C17 C -0.1526(6) 0.2569(5) 0.6295(4) 0.0602(15) Uani 1 d . . .
H17 H -0.2327 0.2470 0.6089 0.072 Uiso 1 calc . . R
C54 C 0.4200(5) 0.1736(4) 0.5364(3) 0.0508(14) Uani 1 d . . .
H54A H 0.3458 0.1413 0.5543 0.076 Uiso 1 calc . . GR
H54B H 0.4491 0.1181 0.5209 0.076 Uiso 1 calc . . GR
H54C H 0.4008 0.1986 0.4939 0.076 Uiso 1 calc . . GR
C5 C 0.1655(6) 0.5430(4) 0.7972(3) 0.0572(15) Uani 1 d . . .
C49 C 0.9026(6) 0.5401(5) 0.6135(4) 0.0690(19) Uani 1 d . . .
H49 H 0.8770 0.4766 0.5724 0.083 Uiso 1 calc . . R
C55 C 0.6258(6) 0.3793(5) 0.5084(3) 0.0552(15) Uani 1 d . . .
H55A H 0.6670 0.3375 0.4860 0.083 Uiso 1 calc . . GR
H55B H 0.6726 0.4573 0.5121 0.083 Uiso 1 calc . . GR
H55C H 0.5425 0.3509 0.4772 0.083 Uiso 1 calc . . GR
C59 C 0.1544(5) 0.0632(4) 0.8873(3) 0.0543(15) Uani 1 d . . .
H59A H 0.0859 0.0685 0.8581 0.081 Uiso 1 calc . . GR
H59B H 0.1690 0.1011 0.9400 0.081 Uiso 1 calc . . GR
H59C H 0.1340 -0.0145 0.8810 0.081 Uiso 1 calc . . GR
C43 C 0.6091(6) 0.0103(5) 0.6733(4) 0.0686(19) Uani 1 d . . .
H43 H 0.6881 0.0196 0.6673 0.082 Uiso 1 calc . . R
C53 C 0.8671(5) 0.6381(5) 0.7227(4) 0.0633(17) Uani 1 d . . .
H53 H 0.8171 0.6422 0.7562 0.076 Uiso 1 calc . . R
C51 C 1.0562(7) 0.7241(7) 0.6844(6) 0.106(3) Uani 1 d . . .
H51 H 1.1329 0.7857 0.6914 0.127 Uiso 1 calc . . R
C41 C 0.4108(6) -0.1074(4) 0.6820(4) 0.0631(17) Uani 1 d . . .
H41 H 0.3520 -0.1776 0.6820 0.076 Uiso 1 calc . . R
C36 C 0.8382(6) 0.2936(6) 0.9036(4) 0.0724(18) Uani 1 d . . .
H36 H 0.9059 0.3629 0.9107 0.087 Uiso 1 calc . . R
C42 C 0.5258(6) -0.0914(4) 0.6723(3) 0.0564(15) Uani 1 d . . .
H42 H 0.5469 -0.1509 0.6651 0.068 Uiso 1 calc . . R
C10 C 0.6776(6) 0.7549(4) 0.8448(4) 0.0703(19) Uani 1 d . . .
H10 H 0.6225 0.7706 0.8146 0.084 Uiso 1 calc . . R
C27 C 0.0588(7) -0.0472(5) 0.5855(4) 0.076(2) Uani 1 d . . .
H27 H 0.0911 -0.0647 0.5444 0.091 Uiso 1 calc . . R
C9 C 0.8060(8) 0.8305(5) 0.8703(5) 0.093(3) Uani 1 d . . .
H9 H 0.8357 0.8968 0.8569 0.112 Uiso 1 calc . . R
C33 C 0.6387(6) 0.0890(5) 0.8844(4) 0.0620(16) Uani 1 d . . .
H33 H 0.5718 0.0195 0.8779 0.074 Uiso 1 calc . . R
C34 C 0.7587(7) 0.0993(7) 0.8971(5) 0.092(2) Uani 1 d . . .
H34 H 0.7720 0.0373 0.8998 0.110 Uiso 1 calc . . R
C26 C -0.0610(7) -0.1185(5) 0.5842(5) 0.092(2) Uani 1 d . . .
H26 H -0.1087 -0.1830 0.5435 0.111 Uiso 1 calc . . R
C35 C 0.8592(7) 0.2003(8) 0.9060(4) 0.090(2) Uani 1 d . . .
H35 H 0.9402 0.2067 0.9134 0.108 Uiso 1 calc . . R
C6 C 0.7205(6) 0.6336(6) 0.9070(3) 0.074(2) Uani 1 d . . .
H6 H 0.6925 0.5660 0.9188 0.089 Uiso 1 calc . . R
C25 C -0.1095(6) -0.0927(5) 0.6446(5) 0.086(2) Uani 1 d . . .
H25 H -0.1903 -0.1404 0.6458 0.103 Uiso 1 calc . . R
C8 C 0.8861(8) 0.8090(7) 0.9134(5) 0.106(3) Uani 1 d . . .
H8 H 0.9698 0.8622 0.9316 0.127 Uiso 1 calc . . R
C18 C -0.0669(6) 0.2687(5) 0.5870(3) 0.0644(16) Uani 1 d . . .
H18 H -0.0865 0.2698 0.5371 0.077 Uiso 1 calc . . R
C7 C 0.8471(7) 0.7089(7) 0.9316(4) 0.108(3) Uani 1 d . . .
H7 H 0.9041 0.6926 0.9596 0.130 Uiso 1 calc . . R
C50 C 1.0183(7) 0.6321(7) 0.6256(6) 0.096(3) Uani 1 d . . .
H50 H 1.0695 0.6296 0.5926 0.115 Uiso 1 calc . . R
C52 C 0.9837(6) 0.7282(5) 0.7336(5) 0.092(2) Uani 1 d . . .
H52 H 1.0120 0.7917 0.7751 0.110 Uiso 1 calc . . R
O2 O 0.6080(4) 0.6607(3) 0.6505(2) 0.0592(10) Uani 1 d . . .
O1 O 0.3003(4) 0.3627(3) 0.5354(2) 0.0572(10) Uani 1 d . . .
N1 N -0.0068(4) 0.2686(3) 0.7350(2) 0.0433(10) Uani 1 d . . .
N3 N 0.5853(4) 0.1001(3) 0.6825(3) 0.0495(11) Uani 1 d . . .
O3 O 0.2837(5) 0.5833(4) 0.6383(2) 0.0837(15) Uani 1 d . . .
N2 N 0.1324(4) 0.0466(3) 0.6426(3) 0.0534(12) Uani 1 d . . .
C57 C 0.2070(5) 0.3994(4) 0.8994(3) 0.0428(12) Uani 1 d . . .
H57A H 0.2056 0.4607 0.9355 0.064 Uiso 1 calc . . GR
H57B H 0.2272 0.3528 0.9256 0.064 Uiso 1 calc . . GR
H57C H 0.1261 0.3555 0.8644 0.064 Uiso 1 calc . . GR
C56 C 0.4538(5) 0.6151(4) 0.9719(3) 0.0499(14) Uani 1 d . . .
H56A H 0.5158 0.6899 0.9778 0.075 Uiso 1 calc . . GR
H56B H 0.4870 0.5824 1.0047 0.075 Uiso 1 calc . . GR
H56C H 0.3802 0.6177 0.9851 0.075 Uiso 1 calc . . GR
O4 O 0.4073(5) 0.8040(3) 0.8596(3) 0.0971(17) Uani 1 d . . .
C40 C 0.3822(5) -0.0177(4) 0.6917(3) 0.0524(15) Uani 1 d . . .
H40 H 0.3035 -0.0263 0.6980 0.063 Uiso 1 calc . . R
O5 O 0.0664(5) 0.5309(4) 0.8018(3) 0.0970(17) Uani 1 d . . .
C19 C 0.0497(5) 0.2790(4) 0.6184(3) 0.0499(13) Uani 1 d . . .
H19 H 0.1094 0.2870 0.5901 0.060 Uiso 1 calc . . R
C24 C -0.0375(5) 0.0040(4) 0.7029(4) 0.0590(15) Uani 1 d . . .
H24 H -0.0693 0.0242 0.7435 0.071 Uiso 1 calc . . R


_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 P2 2.1809(11) . ?
Mn1 P1 2.3886(14) . ?
Mn1 C2 1.780(4) . ?
Mn1 C47 2.188(4) . ?
Mn1 C45 2.186(4) . ?
Mn1 C44 2.204(4) . ?
Mn1 C46 2.157(4) . ?
Mn1 C1 1.778(6) . ?
Mn2 P2 2.4099(12) . ?
Mn2 C13 2.149(5) . ?
Mn2 C14 2.160(4) . ?
Mn2 C15 2.200(4) . ?
Mn2 C4 1.788(5) . ?
Mn2 C12 2.195(5) . ?
Mn2 C3 1.785(6) . ?
Mn2 C5 1.811(6) . ?
P3 C28 1.804(4) . ?
P3 C38 1.885(4) . ?
P3 C31 1.800(4) . ?
P2 C15 1.765(4) . ?
P2 C12 1.759(4) . ?
P1 C47 1.786(4) . ?
P1 C44 1.781(4) . ?
C21 C15 1.519(6) . ?
C21 C20 1.521(6) . ?
C21 C22 1.563(5) . ?
C2 O2 1.152(5) . ?
C47 C46 1.407(7) . ?
C47 C48 1.492(6) . ?
C13 C14 1.421(6) . ?
C13 C12 1.425(6) . ?
C13 C56 1.511(6) . ?
C32 C31 1.471(6) . ?
C32 C37 1.400(7) . ?
C32 C33 1.400(7) . ?
C28 C29 1.348(6) . ?
C28 C22 1.515(6) . ?
C14 C15 1.435(6) . ?
C14 C57 1.510(6) . ?
C38 C39 1.512(5) . ?
C38 C44 1.516(5) . ?
C39 N3 1.316(5) . ?
C39 C40 1.397(6) . ?
C29 C30 1.456(6) . ?
C29 C59 1.517(6) . ?
C30 C31 1.363(6) . ?
C30 C58 1.510(6) . ?
C23 C22 1.520(6) . ?
C23 N2 1.331(6) . ?
C23 C24 1.389(7) . ?
C45 C44 1.395(6) . ?
C45 C46 1.444(6) . ?
C45 C54 1.512(6) . ?
C46 C55 1.497(6) . ?
C20 N1 1.337(5) . ?
C20 C19 1.375(7) . ?
C1 O1 1.151(6) . ?
C48 C49 1.384(7) . ?
C48 C53 1.378(8) . ?
C4 O4 1.132(6) . ?
C16 C17 1.362(8) . ?
C16 N1 1.335(7) . ?
C37 C36 1.375(8) . ?
C12 C11 1.489(6) . ?
C3 O3 1.145(6) . ?
C11 C10 1.377(7) . ?
C11 C6 1.385(8) . ?
C17 C18 1.358(8) . ?
C5 O5 1.151(7) . ?
C49 C50 1.392(9) . ?
C43 C42 1.335(7) . ?
C43 N3 1.345(6) . ?
C53 C52 1.391(8) . ?
C51 C50 1.338(11) . ?
C51 C52 1.351(11) . ?
C41 C42 1.352(8) . ?
C41 C40 1.378(7) . ?
C36 C35 1.398(10) . ?
C10 C9 1.406(10) . ?
C27 C26 1.365(10) . ?
C27 N2 1.340(7) . ?
C9 C8 1.332(12) . ?
C33 C34 1.372(9) . ?
C34 C35 1.372(10) . ?
C26 C25 1.376(10) . ?
C6 C7 1.387(8) . ?
C25 C24 1.369(8) . ?
C8 C7 1.383(12) . ?
C18 C19 1.381(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Mn1 P1 90.58(5) . . ?
P2 Mn1 C47 131.22(13) . . ?
P2 Mn1 C45 128.46(11) . . ?
P2 Mn1 C44 96.48(10) . . ?
C2 Mn1 P2 91.84(14) . . ?
C2 Mn1 P1 113.66(15) . . ?
C2 Mn1 C47 89.26(17) . . ?
C2 Mn1 C45 139.70(17) . . ?
C2 Mn1 C44 157.28(19) . . ?
C2 Mn1 C46 102.25(18) . . ?
C47 Mn1 P1 45.68(12) . . ?
C47 Mn1 C44 69.39(15) . . ?
C45 Mn1 P1 70.93(12) . . ?
C45 Mn1 C47 65.10(17) . . ?
C45 Mn1 C44 37.07(15) . . ?
C44 Mn1 P1 45.40(12) . . ?
C46 Mn1 P2 160.86(12) . . ?
C46 Mn1 P1 72.00(13) . . ?
C46 Mn1 C47 37.78(18) . . ?
C46 Mn1 C45 38.84(16) . . ?
C46 Mn1 C44 65.76(15) . . ?
C1 Mn1 P2 96.30(14) . . ?
C1 Mn1 P1 155.66(14) . . ?
C1 Mn1 C2 89.5(2) . . ?
C1 Mn1 C47 132.48(19) . . ?
C1 Mn1 C45 86.68(19) . . ?
C1 Mn1 C44 110.44(18) . . ?
C1 Mn1 C46 96.7(2) . . ?
C13 Mn2 P2 70.17(12) . . ?
C13 Mn2 C14 38.51(16) . . ?
C13 Mn2 C15 66.06(16) . . ?
C13 Mn2 C12 38.28(16) . . ?
C14 Mn2 P2 70.49(11) . . ?
C14 Mn2 C15 38.42(15) . . ?
C14 Mn2 C12 66.30(15) . . ?
C15 Mn2 P2 44.74(10) . . ?
C4 Mn2 P2 129.3(2) . . ?
C4 Mn2 C13 94.1(2) . . ?
C4 Mn2 C14 124.9(2) . . ?
C4 Mn2 C15 160.1(2) . . ?
C4 Mn2 C12 93.4(2) . . ?
C4 Mn2 C5 88.7(3) . . ?
C12 Mn2 P2 44.61(11) . . ?
C12 Mn2 C15 70.44(15) . . ?
C3 Mn2 P2 87.00(16) . . ?
C3 Mn2 C13 154.7(2) . . ?
C3 Mn2 C14 143.1(2) . . ?
C3 Mn2 C15 105.47(19) . . ?
C3 Mn2 C4 92.0(3) . . ?
C3 Mn2 C12 116.8(2) . . ?
C3 Mn2 C5 92.4(3) . . ?
C5 Mn2 P2 141.97(17) . . ?
C5 Mn2 C13 112.2(2) . . ?
C5 Mn2 C14 88.5(2) . . ?
C5 Mn2 C15 99.67(19) . . ?
C5 Mn2 C12 150.5(2) . . ?
C28 P3 C38 105.62(19) . . ?
C31 P3 C28 91.8(2) . . ?
C31 P3 C38 109.46(18) . . ?
Mn1 P2 Mn2 137.18(5) . . ?
C15 P2 Mn1 135.95(14) . . ?
C15 P2 Mn2 61.32(13) . . ?
C12 P2 Mn1 131.86(15) . . ?
C12 P2 Mn2 61.22(15) . . ?
C12 P2 C15 91.99(19) . . ?
C47 P1 Mn1 61.23(15) . . ?
C44 P1 Mn1 61.80(13) . . ?
C44 P1 C47 89.0(2) . . ?
C15 C21 C20 115.5(3) . . ?
C15 C21 C22 113.8(3) . . ?
C20 C21 C22 108.4(3) . . ?
O2 C2 Mn1 177.4(4) . . ?
P1 C47 Mn1 73.09(14) . . ?
C46 C47 Mn1 69.9(2) . . ?
C46 C47 P1 113.5(3) . . ?
C46 C47 C48 126.6(4) . . ?
C48 C47 Mn1 129.4(3) . . ?
C48 C47 P1 119.7(4) . . ?
C14 C13 Mn2 71.1(3) . . ?
C14 C13 C12 113.6(4) . . ?
C14 C13 C56 123.4(4) . . ?
C12 C13 Mn2 72.6(3) . . ?
C12 C13 C56 122.9(4) . . ?
C56 C13 Mn2 127.0(3) . . ?
C37 C32 C31 120.7(4) . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 C37 117.4(5) . . ?
C29 C28 P3 108.5(3) . . ?
C29 C28 C22 124.2(4) . . ?
C22 C28 P3 127.1(3) . . ?
C13 C14 Mn2 70.3(2) . . ?
C13 C14 C15 112.2(3) . . ?
C13 C14 C57 122.7(4) . . ?
C15 C14 Mn2 72.3(2) . . ?
C15 C14 C57 124.9(4) . . ?
C57 C14 Mn2 128.4(3) . . ?
C39 C38 P3 112.6(3) . . ?
C39 C38 C44 112.7(3) . . ?
C44 C38 P3 111.2(3) . . ?
N3 C39 C38 118.4(3) . . ?
N3 C39 C40 121.7(4) . . ?
C40 C39 C38 119.9(4) . . ?
C28 C29 C30 115.2(4) . . ?
C28 C29 C59 124.0(4) . . ?
C30 C29 C59 120.8(4) . . ?
C29 C30 C58 121.4(4) . . ?
C31 C30 C29 114.2(4) . . ?
C31 C30 C58 124.3(4) . . ?
N2 C23 C22 116.7(4) . . ?
N2 C23 C24 122.5(5) . . ?
C24 C23 C22 120.8(4) . . ?
C44 C45 Mn1 72.2(2) . . ?
C44 C45 C46 113.0(4) . . ?
C44 C45 C54 123.6(4) . . ?
C46 C45 Mn1 69.5(2) . . ?
C46 C45 C54 123.4(4) . . ?
C54 C45 Mn1 128.8(3) . . ?
C32 C31 P3 122.7(3) . . ?
C30 C31 P3 108.6(3) . . ?
C30 C31 C32 128.2(4) . . ?
P1 C44 Mn1 72.79(13) . . ?
C38 C44 Mn1 129.5(3) . . ?
C38 C44 P1 124.5(3) . . ?
C45 C44 Mn1 70.8(2) . . ?
C45 C44 P1 113.2(3) . . ?
C45 C44 C38 122.1(4) . . ?
P2 C15 Mn2 73.94(13) . . ?
C21 C15 Mn2 131.5(3) . . ?
C21 C15 P2 119.9(3) . . ?
C14 C15 Mn2 69.3(2) . . ?
C14 C15 P2 111.1(3) . . ?
C14 C15 C21 128.3(3) . . ?
C47 C46 Mn1 72.3(2) . . ?
C47 C46 C45 111.2(4) . . ?
C47 C46 C55 125.4(4) . . ?
C45 C46 Mn1 71.6(2) . . ?
C45 C46 C55 123.2(5) . . ?
C55 C46 Mn1 125.8(3) . . ?
N1 C20 C21 117.2(4) . . ?
N1 C20 C19 122.0(4) . . ?
C19 C20 C21 120.7(4) . . ?
C28 C22 C21 116.7(3) . . ?
C28 C22 C23 111.1(3) . . ?
C23 C22 C21 107.1(3) . . ?
O1 C1 Mn1 175.1(4) . . ?
C49 C48 C47 121.2(5) . . ?
C53 C48 C47 120.4(4) . . ?
C53 C48 C49 118.1(5) . . ?
O4 C4 Mn2 177.5(6) . . ?
N1 C16 C17 123.9(5) . . ?
C36 C37 C32 121.0(5) . . ?
P2 C12 Mn2 74.18(17) . . ?
C13 C12 Mn2 69.1(3) . . ?
C13 C12 P2 110.9(3) . . ?
C13 C12 C11 124.9(4) . . ?
C11 C12 Mn2 133.8(3) . . ?
C11 C12 P2 123.0(3) . . ?
O3 C3 Mn2 178.3(4) . . ?
C10 C11 C12 124.7(6) . . ?
C10 C11 C6 119.1(5) . . ?
C6 C11 C12 116.0(5) . . ?
C18 C17 C16 118.2(6) . . ?
O5 C5 Mn2 178.6(6) . . ?
C48 C49 C50 120.4(7) . . ?
C42 C43 N3 123.7(5) . . ?
C48 C53 C52 120.1(6) . . ?
C50 C51 C52 120.4(6) . . ?
C42 C41 C40 118.7(5) . . ?
C37 C36 C35 120.3(6) . . ?
C43 C42 C41 119.6(5) . . ?
C11 C10 C9 118.7(7) . . ?
N2 C27 C26 123.6(6) . . ?
C8 C9 C10 121.3(7) . . ?
C34 C33 C32 121.5(6) . . ?
C33 C34 C35 120.6(6) . . ?
C27 C26 C25 118.5(6) . . ?
C34 C35 C36 119.2(6) . . ?
C11 C6 C7 121.4(7) . . ?
C24 C25 C26 119.2(6) . . ?
C9 C8 C7 121.2(8) . . ?
C17 C18 C19 119.4(6) . . ?
C8 C7 C6 118.1(8) . . ?
C51 C50 C49 120.4(7) . . ?
C51 C52 C53 120.5(8) . . ?
C16 N1 C20 117.4(4) . . ?
C39 N3 C43 117.6(4) . . ?
C23 N2 C27 117.4(5) . . ?
C41 C40 C39 118.6(5) . . ?
C20 C19 C18 118.9(5) . . ?
C25 C24 C23 118.8(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_20170575
_database_code_depnum_ccdc_archive 'CCDC 2009640'
loop_
_audit_author_name
_audit_author_address
'yanjie liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H38 Mn2 O7 P2'
_chemical_formula_sum            'C45 H38 Mn2 O7 P2'
_chemical_formula_weight         862.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H70N2O2P2Cl2Mn1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.67365(18)
_cell_length_b                   14.2261(3)
_cell_length_c                   26.7140(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.5276(15)
_cell_angle_gamma                90
_cell_volume                     4048.67(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3730
_cell_measurement_theta_min      4.1400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   33.70   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00   -5.60   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -35.00    3.70   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega  -29.00   11.50   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  105.10   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   70.00   96.10   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   74.20   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00   99.00   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   -3.00   30.30   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   78.00  109.50   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 11 omega   18.00   45.00   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   65.10   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00   73.10   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00   57.10   0.9000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   43.00   78.10   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 16 omega   54.00   90.00   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
 17 omega   61.00  138.40   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
 18 omega   97.00  167.20   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 19 omega   64.00  108.10   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
 20 omega   68.00  106.70   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 21 omega   47.00   80.30   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 22 omega  104.00  133.70   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.80   91.00   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00  136.20   0.9000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0291819000
_diffrn_orient_matrix_UB_12      0.1048257000
_diffrn_orient_matrix_UB_13      -0.0093309000
_diffrn_orient_matrix_UB_21      0.0351476000
_diffrn_orient_matrix_UB_22      0.0213342000
_diffrn_orient_matrix_UB_23      0.0556347000
_diffrn_orient_matrix_UB_31      0.1372169000
_diffrn_orient_matrix_UB_32      0.0168157000
_diffrn_orient_matrix_UB_33      -0.0124763000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4783
_reflns_number_total             7210
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.021
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C36(H36), C37(H37), C40(H40),
  C41(H41), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1640(5) 0.2228(4) 0.2919(2) 0.0706(16) Uani 1 1 d . . . . .
C2 C 0.9586(6) 0.1917(4) 0.2407(2) 0.0772(18) Uani 1 1 d . . . . .
C3 C 0.9488(5) 0.2013(4) 0.33573(19) 0.0585(13) Uani 1 1 d . . . . .
C4 C 0.8016(4) 0.3581(3) 0.41370(15) 0.0462(11) Uani 1 1 d . . . . .
C5 C 0.7634(4) 0.5280(4) 0.38171(16) 0.0489(12) Uani 1 1 d . . . . .
C6 C 0.8890(4) 0.3822(3) 0.25161(14) 0.0357(9) Uani 1 1 d . . . . .
C7 C 1.0162(4) 0.3909(3) 0.23819(15) 0.0403(10) Uani 1 1 d . . . . .
C8 C 1.1013(4) 0.4077(3) 0.28068(15) 0.0410(10) Uani 1 1 d . . . . .
C9 C 1.0424(4) 0.4075(3) 0.32694(14) 0.0366(9) Uani 1 1 d . . . . .
C10 C 1.1011(4) 0.4262(4) 0.37842(15) 0.0442(11) Uani 1 1 d . . . . .
C11 C 1.1590(4) 0.3565(4) 0.40729(18) 0.0625(14) Uani 1 1 d . . . . .
H11 H 1.1689 0.2968 0.3940 0.075 Uiso 1 1 calc R . . . .
C12 C 1.2024(5) 0.3760(5) 0.4564(2) 0.080(2) Uani 1 1 d . . . . .
H12 H 1.2424 0.3291 0.4756 0.096 Uiso 1 1 calc R . . . .
C13 C 1.1871(5) 0.4631(6) 0.47661(19) 0.084(2) Uani 1 1 d . . . . .
H13 H 1.2142 0.4751 0.5097 0.101 Uiso 1 1 calc R . . . .
C14 C 1.1318(5) 0.5320(5) 0.4478(2) 0.0812(19) Uani 1 1 d . . . . .
H14 H 1.1228 0.5918 0.4611 0.097 Uiso 1 1 calc R . . . .
C15 C 1.0887(4) 0.5139(4) 0.39901(17) 0.0589(14) Uani 1 1 d . . . . .
H15 H 1.0508 0.5618 0.3798 0.071 Uiso 1 1 calc R . . . .
C16 C 1.0650(4) 0.3873(4) 0.18603(15) 0.0616(15) Uani 1 1 d . . . . .
H16A H 1.1489 0.3627 0.1880 0.092 Uiso 1 1 calc GR . . . .
H16B H 1.0653 0.4495 0.1721 0.092 Uiso 1 1 calc GR . . . .
H16C H 1.0118 0.3474 0.1650 0.092 Uiso 1 1 calc GR . . . .
C17 C 1.2390(4) 0.4296(4) 0.27793(16) 0.0554(13) Uani 1 1 d . . . . .
H17A H 1.2828 0.4139 0.3093 0.083 Uiso 1 1 calc GR . . . .
H17B H 1.2494 0.4953 0.2712 0.083 Uiso 1 1 calc GR . . . .
H17C H 1.2725 0.3934 0.2515 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.6120(3) 0.4021(3) 0.28915(13) 0.0321(9) Uani 1 1 d . . . . .
C19 C 0.5609(4) 0.4727(3) 0.31893(14) 0.0367(10) Uani 1 1 d . . . . .
C20 C 0.5245(4) 0.4386(3) 0.36674(15) 0.0415(11) Uani 1 1 d . . . . .
C21 C 0.5446(4) 0.3413(3) 0.37246(14) 0.0370(10) Uani 1 1 d . . . . .
C22 C 0.5196(4) 0.2841(3) 0.41735(15) 0.0428(11) Uani 1 1 d . . . . .
C23 C 0.5521(4) 0.3135(4) 0.46622(16) 0.0525(13) Uani 1 1 d . . . . .
H23 H 0.5900 0.3718 0.4715 0.063 Uiso 1 1 calc R . . . .
C24 C 0.5293(5) 0.2578(4) 0.50676(18) 0.0650(16) Uani 1 1 d . . . . .
H24 H 0.5513 0.2787 0.5391 0.078 Uiso 1 1 calc R . . . .
C25 C 0.4732(5) 0.1704(5) 0.4993(2) 0.0698(17) Uani 1 1 d . . . . .
H25 H 0.4584 0.1323 0.5266 0.084 Uiso 1 1 calc R . . . .
C26 C 0.4401(5) 0.1408(4) 0.4520(2) 0.0693(16) Uani 1 1 d . . . . .
H26 H 0.4024 0.0823 0.4470 0.083 Uiso 1 1 calc R . . . .
C27 C 0.4624(4) 0.1976(3) 0.41110(17) 0.0525(12) Uani 1 1 d . . . . .
H27 H 0.4383 0.1769 0.3789 0.063 Uiso 1 1 calc R . . . .
C28 C 0.5396(4) 0.5732(3) 0.30289(16) 0.0490(12) Uani 1 1 d . . . . .
H28A H 0.5357 0.6123 0.3320 0.073 Uiso 1 1 calc GR . . . .
H28B H 0.4620 0.5778 0.2829 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.6075 0.5934 0.2835 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.4591(4) 0.5007(3) 0.40305(16) 0.0523(12) Uani 1 1 d . . . . .
H29A H 0.4388 0.4645 0.4318 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.3834 0.5256 0.3868 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.5136 0.5516 0.4136 0.078 Uiso 1 1 calc GR . . . .
C30 C 0.7672(4) 0.3660(3) 0.21813(14) 0.0361(9) Uani 1 1 d . . . . .
H30 H 0.7460 0.2991 0.2196 0.043 Uiso 1 1 calc R . . . .
C31 C 0.6536(4) 0.4236(3) 0.23690(13) 0.0352(9) Uani 1 1 d . . . . .
H31 H 0.6791 0.4898 0.2371 0.042 Uiso 1 1 calc R . . . .
C32 C 0.7847(4) 0.3912(3) 0.16369(15) 0.0413(10) Uani 1 1 d . . . . .
C33 C 0.8111(4) 0.4834(3) 0.15076(15) 0.0485(12) Uani 1 1 d . . . . .
H33 H 0.8153 0.5293 0.1756 0.058 Uiso 1 1 calc R . . . .
C34 C 0.8314(4) 0.5086(4) 0.10197(16) 0.0566(13) Uani 1 1 d . . . . .
H34 H 0.8495 0.5707 0.0944 0.068 Uiso 1 1 calc R . . . .
C35 C 0.8248(5) 0.4421(4) 0.06482(17) 0.0550(13) Uani 1 1 d . . . . .
C36 C 0.7986(5) 0.3503(4) 0.07621(16) 0.0565(13) Uani 1 1 d . . . . .
H36 H 0.7952 0.3048 0.0512 0.068 Uiso 1 1 calc R . . . .
C37 C 0.7768(4) 0.3254(4) 0.12604(15) 0.0498(12) Uani 1 1 d . . . . .
H37 H 0.7569 0.2636 0.1335 0.060 Uiso 1 1 calc R . . . .
C38 C 0.8498(6) 0.4078(4) -0.02124(17) 0.0817(19) Uani 1 1 d . . . . .
H38A H 0.9118 0.3607 -0.0126 0.123 Uiso 1 1 calc GR . . . .
H38B H 0.8706 0.4388 -0.0516 0.123 Uiso 1 1 calc GR . . . .
H38C H 0.7689 0.3787 -0.0262 0.123 Uiso 1 1 calc GR . . . .
C39 C 0.5407(4) 0.4157(3) 0.19924(14) 0.0370(10) Uani 1 1 d . . . . .
C40 C 0.4915(4) 0.4952(3) 0.17576(16) 0.0497(12) Uani 1 1 d . . . . .
H40 H 0.5257 0.5536 0.1843 0.060 Uiso 1 1 calc R . . . .
C41 C 0.3927(4) 0.4903(4) 0.13996(17) 0.0551(13) Uani 1 1 d . . . . .
H41 H 0.3602 0.5451 0.1252 0.066 Uiso 1 1 calc R . . . .
C42 C 0.3424(4) 0.4041(4) 0.12613(15) 0.0449(11) Uani 1 1 d . . . . .
C43 C 0.3873(4) 0.3239(3) 0.14935(15) 0.0463(11) Uani 1 1 d . . . . .
H43 H 0.3529 0.2656 0.1407 0.056 Uiso 1 1 calc R . . . .
C44 C 0.4856(4) 0.3310(3) 0.18614(15) 0.0430(11) Uani 1 1 d . . . . .
H44 H 0.5148 0.2767 0.2024 0.052 Uiso 1 1 calc R . . . .
C45 C 0.1931(5) 0.3231(4) 0.07096(19) 0.0683(16) Uani 1 1 d . . . . .
H45A H 0.1482 0.2930 0.0966 0.102 Uiso 1 1 calc GR . . . .
H45B H 0.2586 0.2823 0.0609 0.102 Uiso 1 1 calc GR . . . .
H45C H 0.1364 0.3365 0.0426 0.102 Uiso 1 1 calc GR . . . .
Mn1 Mn 1.01022(7) 0.27412(5) 0.28802(3) 0.04343(19) Uani 1 1 d . . . . .
Mn2 Mn 0.72108(6) 0.41297(5) 0.36011(2) 0.03432(17) Uani 1 1 d . . . . .
O1 O 1.2643(4) 0.1922(3) 0.29231(19) 0.1104(18) Uani 1 1 d . . . . .
O2 O 0.9251(6) 0.1409(3) 0.21006(17) 0.141(2) Uani 1 1 d . . . . .
O3 O 0.9096(4) 0.1552(3) 0.36580(15) 0.0957(15) Uani 1 1 d . . . . .
O4 O 0.8522(3) 0.3238(3) 0.44800(11) 0.0670(10) Uani 1 1 d . . . . .
O5 O 0.7838(4) 0.6034(2) 0.39477(14) 0.0781(12) Uani 1 1 d . . . . .
O6 O 0.8474(4) 0.4742(3) 0.01786(12) 0.0797(12) Uani 1 1 d . . . . .
O7 O 0.2458(3) 0.4073(3) 0.08972(11) 0.0603(9) Uani 1 1 d . . . . .
P1 P 0.88001(10) 0.39890(8) 0.31607(4) 0.0350(2) Uani 1 1 d . . . . .
P2 P 0.60870(10) 0.28851(8) 0.31838(4) 0.0382(3) 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
C1 Mn1 1.793(6) . ?
C1 O1 1.156(6) . ?
C2 Mn1 1.786(6) . ?
C2 O2 1.133(6) . ?
C3 Mn1 1.798(5) . ?
C3 O3 1.136(5) . ?
C4 Mn2 1.802(5) . ?
C4 O4 1.143(5) . ?
C5 Mn2 1.785(5) . ?
C5 O5 1.144(5) . ?
C6 C7 1.431(5) . ?
C6 C30 1.549(5) . ?
C6 Mn1 2.197(4) . ?
C6 P1 1.747(4) . ?
C7 C8 1.430(6) . ?
C7 C16 1.519(5) . ?
C7 Mn1 2.132(4) . ?
C8 C9 1.421(5) . ?
C8 C17 1.508(5) . ?
C8 Mn1 2.150(4) . ?
C9 C10 1.499(5) . ?
C9 Mn1 2.181(4) . ?
C9 P1 1.744(4) . ?
C10 C11 1.378(6) . ?
C10 C15 1.374(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.412(5) . ?
C18 C31 1.522(5) . ?
C18 Mn2 2.168(4) . ?
C18 P2 1.796(4) . ?
C19 C20 1.442(5) . ?
C19 C28 1.505(6) . ?
C19 Mn2 2.151(4) . ?
C20 C21 1.407(6) . ?
C20 C29 1.515(5) . ?
C20 Mn2 2.148(4) . ?
C21 C22 1.487(5) . ?
C21 Mn2 2.184(4) . ?
C21 P2 1.800(4) . ?
C22 C23 1.394(6) . ?
C22 C27 1.379(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.358(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.571(5) . ?
C30 C32 1.520(5) . ?
C31 H31 0.9800 . ?
C31 C39 1.526(5) . ?
C32 C33 1.390(6) . ?
C32 C37 1.372(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(6) . ?
C35 C36 1.373(7) . ?
C35 O6 1.371(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.410(6) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 O6 1.410(6) . ?
C39 C40 1.381(6) . ?
C39 C44 1.377(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(6) . ?
C42 C43 1.372(6) . ?
C42 O7 1.374(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.396(5) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 O7 1.402(6) . ?
Mn1 P1 2.4025(13) . ?
Mn2 P1 2.1326(12) . ?
Mn2 P2 2.3773(13) . ?

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 C1 Mn1 176.5(5) . . ?
O2 C2 Mn1 178.6(6) . . ?
O3 C3 Mn1 179.8(6) . . ?
O4 C4 Mn2 179.3(5) . . ?
O5 C5 Mn2 176.1(5) . . ?
C7 C6 C30 130.1(3) . . ?
C7 C6 Mn1 68.3(2) . . ?
C7 C6 P1 110.2(3) . . ?
C30 C6 Mn1 127.0(3) . . ?
C30 C6 P1 119.6(3) . . ?
P1 C6 Mn1 74.07(14) . . ?
C6 C7 C16 127.7(4) . . ?
C6 C7 Mn1 73.2(2) . . ?
C8 C7 C6 112.5(3) . . ?
C8 C7 C16 119.8(4) . . ?
C8 C7 Mn1 71.1(2) . . ?
C16 C7 Mn1 124.8(3) . . ?
C7 C8 C17 124.7(4) . . ?
C7 C8 Mn1 69.8(3) . . ?
C9 C8 C7 113.4(4) . . ?
C9 C8 C17 121.8(4) . . ?
C9 C8 Mn1 72.0(2) . . ?
C17 C8 Mn1 129.3(3) . . ?
C8 C9 C10 128.0(4) . . ?
C8 C9 Mn1 69.7(2) . . ?
C8 C9 P1 110.1(3) . . ?
C10 C9 Mn1 129.5(3) . . ?
C10 C9 P1 121.3(3) . . ?
P1 C9 Mn1 74.55(15) . . ?
C11 C10 C9 122.3(5) . . ?
C15 C10 C9 118.9(4) . . ?
C15 C10 C11 118.7(5) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.8(6) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C31 121.3(4) . . ?
C19 C18 Mn2 70.3(2) . . ?
C19 C18 P2 112.1(3) . . ?
C31 C18 Mn2 128.1(3) . . ?
C31 C18 P2 126.4(3) . . ?
P2 C18 Mn2 73.01(14) . . ?
C18 C19 C20 113.2(4) . . ?
C18 C19 C28 124.9(4) . . ?
C18 C19 Mn2 71.6(2) . . ?
C20 C19 C28 121.9(4) . . ?
C20 C19 Mn2 70.3(2) . . ?
C28 C19 Mn2 128.5(3) . . ?
C19 C20 C29 122.0(4) . . ?
C19 C20 Mn2 70.5(2) . . ?
C21 C20 C19 112.3(4) . . ?
C21 C20 C29 125.3(4) . . ?
C21 C20 Mn2 72.5(2) . . ?
C29 C20 Mn2 130.0(3) . . ?
C20 C21 C22 126.3(4) . . ?
C20 C21 Mn2 69.6(2) . . ?
C20 C21 P2 112.7(3) . . ?
C22 C21 Mn2 125.2(3) . . ?
C22 C21 P2 121.0(3) . . ?
P2 C21 Mn2 72.54(13) . . ?
C23 C22 C21 123.0(4) . . ?
C27 C22 C21 119.4(4) . . ?
C27 C22 C23 117.6(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.3(5) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C19 C28 H28A 109.5 . . ?
C19 C28 H28B 109.5 . . ?
C19 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C30 H30 108.0 . . ?
C6 C30 C31 112.0(3) . . ?
C31 C30 H30 108.0 . . ?
C32 C30 C6 111.7(3) . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 109.0(3) . . ?
C18 C31 C30 117.5(3) . . ?
C18 C31 H31 106.5 . . ?
C18 C31 C39 109.1(3) . . ?
C30 C31 H31 106.5 . . ?
C39 C31 C30 110.2(3) . . ?
C39 C31 H31 106.5 . . ?
C33 C32 C30 119.9(4) . . ?
C37 C32 C30 122.3(4) . . ?
C37 C32 C33 117.7(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 O6 115.4(5) . . ?
O6 C35 C36 124.7(5) . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(4) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 C36 121.0(5) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
C40 C39 C31 120.1(4) . . ?
C44 C39 C31 122.7(4) . . ?
C44 C39 C40 117.2(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(5) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 O7 125.0(4) . . ?
O7 C42 C41 115.0(4) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(4) . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 122.2(4) . . ?
C39 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O7 C45 H45A 109.5 . . ?
O7 C45 H45B 109.5 . . ?
O7 C45 H45C 109.5 . . ?
C1 Mn1 C3 95.5(2) . . ?
C1 Mn1 C6 145.3(2) . . ?
C1 Mn1 C7 106.9(2) . . ?
C1 Mn1 C8 87.0(2) . . ?
C1 Mn1 C9 102.1(2) . . ?
C1 Mn1 P1 145.8(2) . . ?
C2 Mn1 C1 90.9(3) . . ?
C2 Mn1 C3 90.8(3) . . ?
C2 Mn1 C6 89.9(2) . . ?
C2 Mn1 C7 95.1(2) . . ?
C2 Mn1 C8 129.6(2) . . ?
C2 Mn1 C9 160.3(2) . . ?
C2 Mn1 P1 123.1(2) . . ?
C3 Mn1 C6 119.12(19) . . ?
C3 Mn1 C7 156.64(19) . . ?
C3 Mn1 C8 139.6(2) . . ?
C3 Mn1 C9 102.6(2) . . ?
C3 Mn1 P1 87.80(16) . . ?
C6 Mn1 P1 44.36(10) . . ?
C7 Mn1 C6 38.55(14) . . ?
C7 Mn1 C8 39.01(15) . . ?
C7 Mn1 C9 67.03(16) . . ?
C7 Mn1 P1 70.05(11) . . ?
C8 Mn1 C6 66.33(16) . . ?
C8 Mn1 C9 38.29(14) . . ?
C8 Mn1 P1 69.43(11) . . ?
C9 Mn1 C6 70.95(15) . . ?
C9 Mn1 P1 44.41(10) . . ?
C4 Mn2 C18 150.22(19) . . ?
C4 Mn2 C19 154.56(17) . . ?
C4 Mn2 C20 115.38(18) . . ?
C4 Mn2 C21 92.93(18) . . ?
C4 Mn2 P1 92.35(14) . . ?
C4 Mn2 P2 104.59(16) . . ?
C5 Mn2 C4 92.4(2) . . ?
C5 Mn2 C18 117.35(19) . . ?
C5 Mn2 C19 88.87(19) . . ?
C5 Mn2 C20 92.70(19) . . ?
C5 Mn2 C21 125.65(18) . . ?
C5 Mn2 P1 94.03(15) . . ?
C5 Mn2 P2 160.94(16) . . ?
C18 Mn2 C21 71.17(14) . . ?
C18 Mn2 P2 46.27(11) . . ?
C19 Mn2 C18 38.15(14) . . ?
C19 Mn2 C21 66.17(16) . . ?
C19 Mn2 P2 72.07(12) . . ?
C20 Mn2 C18 67.00(14) . . ?
C20 Mn2 C19 39.20(15) . . ?
C20 Mn2 C21 37.89(16) . . ?
C20 Mn2 P2 72.39(12) . . ?
C21 Mn2 P2 46.24(11) . . ?
P1 Mn2 C18 85.04(10) . . ?
P1 Mn2 C19 112.91(11) . . ?
P1 Mn2 C20 151.13(12) . . ?
P1 Mn2 C21 139.64(11) . . ?
P1 Mn2 P2 93.84(4) . . ?
C35 O6 C38 117.8(4) . . ?
C42 O7 C45 119.5(4) . . ?
C6 P1 Mn1 61.57(14) . . ?
C6 P1 Mn2 130.57(14) . . ?
C9 P1 C6 93.42(19) . . ?
C9 P1 Mn1 61.04(14) . . ?
C9 P1 Mn2 135.86(14) . . ?
Mn2 P1 Mn1 137.43(6) . . ?
C18 P2 C21 89.54(19) . . ?
C18 P2 Mn2 60.72(12) . . ?
C21 P2 Mn2 61.22(13) . . ?

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
C6 C7 C8 C9 2.9(6) . . . . ?
C6 C7 C8 C17 -173.6(4) . . . . ?
C6 C7 C8 Mn1 61.8(3) . . . . ?
C6 C30 C31 C18 -61.6(5) . . . . ?
C6 C30 C31 C39 172.7(3) . . . . ?
C6 C30 C32 C33 -63.7(5) . . . . ?
C6 C30 C32 C37 115.5(5) . . . . ?
C7 C6 C30 C31 -141.6(4) . . . . ?
C7 C6 C30 C32 -19.1(6) . . . . ?
C7 C6 P1 C9 -4.7(3) . . . . ?
C7 C6 P1 Mn1 -59.0(3) . . . . ?
C7 C6 P1 Mn2 171.3(2) . . . . ?
C7 C8 C9 C10 -177.5(5) . . . . ?
C7 C8 C9 Mn1 57.7(3) . . . . ?
C7 C8 C9 P1 -6.3(5) . . . . ?
C8 C9 C10 C11 -86.0(6) . . . . ?
C8 C9 C10 C15 99.0(6) . . . . ?
C8 C9 P1 C6 6.3(3) . . . . ?
C8 C9 P1 Mn1 61.0(3) . . . . ?
C8 C9 P1 Mn2 -169.4(2) . . . . ?
C9 C10 C11 C12 -174.6(4) . . . . ?
C9 C10 C15 C14 174.4(4) . . . . ?
C10 C9 P1 C6 178.1(4) . . . . ?
C10 C9 P1 Mn1 -127.2(4) . . . . ?
C10 C9 P1 Mn2 2.5(5) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C11 C10 C15 C14 -0.8(7) . . . . ?
C11 C12 C13 C14 -1.8(9) . . . . ?
C12 C13 C14 C15 1.5(9) . . . . ?
C13 C14 C15 C10 -0.2(9) . . . . ?
C15 C10 C11 C12 0.5(7) . . . . ?
C16 C7 C8 C9 -178.9(4) . . . . ?
C16 C7 C8 C17 4.6(7) . . . . ?
C16 C7 C8 Mn1 -120.0(4) . . . . ?
C17 C8 C9 C10 -0.9(7) . . . . ?
C17 C8 C9 Mn1 -125.7(4) . . . . ?
C17 C8 C9 P1 170.3(4) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
C18 C19 C20 C29 -175.6(4) . . . . ?
C18 C19 C20 Mn2 58.8(3) . . . . ?
C18 C31 C39 C40 111.0(4) . . . . ?
C18 C31 C39 C44 -70.7(5) . . . . ?
C19 C18 C31 C30 148.1(4) . . . . ?
C19 C18 C31 C39 -85.5(5) . . . . ?
C19 C18 P2 C21 -2.8(3) . . . . ?
C19 C18 P2 Mn2 -59.6(3) . . . . ?
C19 C20 C21 C22 178.8(4) . . . . ?
C19 C20 C21 Mn2 59.5(3) . . . . ?
C19 C20 C21 P2 -0.4(5) . . . . ?
C20 C21 C22 C23 -43.8(7) . . . . ?
C20 C21 C22 C27 136.6(5) . . . . ?
C20 C21 P2 C18 1.8(3) . . . . ?
C20 C21 P2 Mn2 58.2(3) . . . . ?
C21 C22 C23 C24 -178.9(4) . . . . ?
C21 C22 C27 C26 178.3(4) . . . . ?
C22 C21 P2 C18 -177.4(3) . . . . ?
C22 C21 P2 Mn2 -121.1(4) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C22 C27 C26 -1.2(7) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 C22 0.9(8) . . . . ?
C27 C22 C23 C24 0.7(7) . . . . ?
C28 C19 C20 C21 175.7(4) . . . . ?
C28 C19 C20 C29 1.9(6) . . . . ?
C28 C19 C20 Mn2 -123.7(4) . . . . ?
C29 C20 C21 C22 -7.7(7) . . . . ?
C29 C20 C21 Mn2 -127.0(5) . . . . ?
C29 C20 C21 P2 173.1(3) . . . . ?
C30 C6 C7 C8 178.6(4) . . . . ?
C30 C6 C7 C16 0.6(8) . . . . ?
C30 C6 C7 Mn1 -120.8(5) . . . . ?
C30 C6 P1 C9 178.2(3) . . . . ?
C30 C6 P1 Mn1 123.9(4) . . . . ?
C30 C6 P1 Mn2 -5.8(4) . . . . ?
C30 C31 C39 C40 -118.6(4) . . . . ?
C30 C31 C39 C44 59.8(5) . . . . ?
C30 C32 C33 C34 178.0(4) . . . . ?
C30 C32 C37 C36 -177.4(4) . . . . ?
C31 C18 C19 C20 178.7(3) . . . . ?
C31 C18 C19 C28 1.3(6) . . . . ?
C31 C18 C19 Mn2 -123.3(3) . . . . ?
C31 C18 P2 C21 -178.0(3) . . . . ?
C31 C18 P2 Mn2 125.2(4) . . . . ?
C31 C30 C32 C33 60.6(5) . . . . ?
C31 C30 C32 C37 -120.2(4) . . . . ?
C31 C39 C40 C41 177.3(4) . . . . ?
C31 C39 C44 C43 -175.9(4) . . . . ?
C32 C30 C31 C18 174.4(3) . . . . ?
C32 C30 C31 C39 48.6(5) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C33 C32 C37 C36 1.8(7) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C33 C34 C35 O6 -179.5(4) . . . . ?
C34 C35 C36 C37 0.9(8) . . . . ?
C34 C35 O6 C38 176.0(5) . . . . ?
C35 C36 C37 C32 -1.7(7) . . . . ?
C36 C35 O6 C38 -3.1(8) . . . . ?
C37 C32 C33 C34 -1.2(7) . . . . ?
C39 C40 C41 C42 -1.3(7) . . . . ?
C40 C39 C44 C43 2.5(6) . . . . ?
C40 C41 C42 C43 2.5(7) . . . . ?
C40 C41 C42 O7 -179.1(4) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C41 C42 O7 C45 176.3(4) . . . . ?
C42 C43 C44 C39 -1.3(7) . . . . ?
C43 C42 O7 C45 -5.4(7) . . . . ?
C44 C39 C40 C41 -1.2(7) . . . . ?
Mn1 C6 C7 C8 -60.6(3) . . . . ?
Mn1 C6 C7 C16 121.4(5) . . . . ?
Mn1 C6 C30 C31 126.8(3) . . . . ?
Mn1 C6 C30 C32 -110.7(4) . . . . ?
Mn1 C6 P1 C9 54.28(17) . . . . ?
Mn1 C6 P1 Mn2 -129.72(12) . . . . ?
Mn1 C7 C8 C9 -58.9(3) . . . . ?
Mn1 C7 C8 C17 124.6(5) . . . . ?
Mn1 C8 C9 C10 124.8(5) . . . . ?
Mn1 C8 C9 P1 -64.0(2) . . . . ?
Mn1 C9 C10 C11 8.2(6) . . . . ?
Mn1 C9 C10 C15 -166.9(3) . . . . ?
Mn1 C9 P1 C6 -54.69(16) . . . . ?
Mn1 C9 P1 Mn2 129.67(15) . . . . ?
Mn2 C18 C19 C20 -58.1(3) . . . . ?
Mn2 C18 C19 C28 124.6(4) . . . . ?
Mn2 C18 C31 C30 59.7(5) . . . . ?
Mn2 C18 C31 C39 -174.0(3) . . . . ?
Mn2 C18 P2 C21 56.81(14) . . . . ?
Mn2 C19 C20 C21 -60.6(3) . . . . ?
Mn2 C19 C20 C29 125.6(4) . . . . ?
Mn2 C20 C21 C22 119.4(4) . . . . ?
Mn2 C20 C21 P2 -59.8(2) . . . . ?
Mn2 C21 C22 C23 45.6(6) . . . . ?
Mn2 C21 C22 C27 -134.0(4) . . . . ?
Mn2 C21 P2 C18 -56.38(14) . . . . ?
O6 C35 C36 C37 -180.0(5) . . . . ?
O7 C42 C43 C44 -179.5(4) . . . . ?
P1 C6 C7 C8 1.9(5) . . . . ?
P1 C6 C7 C16 -176.1(4) . . . . ?
P1 C6 C7 Mn1 62.5(2) . . . . ?
P1 C6 C30 C31 34.9(5) . . . . ?
P1 C6 C30 C32 157.4(3) . . . . ?
P1 C9 C10 C11 103.7(5) . . . . ?
P1 C9 C10 C15 -71.3(5) . . . . ?
P2 C18 C19 C20 3.2(4) . . . . ?
P2 C18 C19 C28 -174.2(3) . . . . ?
P2 C18 C19 Mn2 61.2(2) . . . . ?
P2 C18 C31 C30 -37.0(5) . . . . ?
P2 C18 C31 C39 89.3(4) . . . . ?
P2 C21 C22 C23 135.3(4) . . . . ?
P2 C21 C22 C27 -44.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20170588
_database_code_depnum_ccdc_archive 'CCDC 2021606'
loop_
_audit_author_name
_audit_author_address
'yanjie liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2017-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 Mn2 N2 O6 P2, H2 O'
_chemical_formula_sum            'C42 H34 Mn2 N2 O7 P2'
_chemical_formula_weight         850.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H70N2O2P2Mn1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7464(3)
_cell_length_b                   13.8241(2)
_cell_length_c                   15.3780(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0866(14)
_cell_angle_gamma                90
_cell_volume                     3954.81(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7830
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.984
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   15.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -33.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega -101.00  -22.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00   87.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega    8.00   83.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -110.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   26.00   59.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   28.00   60.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   73.00  110.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   51.00  106.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   69.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   66.00   92.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   12.00   53.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 13 omega   79.00  136.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega   82.00  111.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   95.00  177.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 16 omega  108.00  173.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   63.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   99.00  173.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00   90.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00   63.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00  114.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00  109.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -60.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0242336000
_diffrn_orient_matrix_UB_12      0.1058531000
_diffrn_orient_matrix_UB_13      -0.0070207000
_diffrn_orient_matrix_UB_21      -0.0772474000
_diffrn_orient_matrix_UB_22      0.0344058000
_diffrn_orient_matrix_UB_23      0.0069192000
_diffrn_orient_matrix_UB_31      0.0173176000
_diffrn_orient_matrix_UB_32      0.0049996000
_diffrn_orient_matrix_UB_33      0.1005222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5817
_reflns_number_total             7061
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+1.5169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 C36(H36), C37(H37)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C39(H39),
  C40(H40), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.37113(18) -0.0111(3) 0.2221(2) 0.0499(8) Uani 1 1 d . . . . .
C2 C 0.44383(16) -0.0136(3) 0.3752(2) 0.0447(7) Uani 1 1 d . . . . .
C3 C 0.36933(17) -0.1587(2) 0.3222(2) 0.0425(7) Uani 1 1 d . . . . .
C4 C 0.03136(19) 0.4351(3) 0.3354(3) 0.0590(10) Uani 1 1 d . . . . .
C5 C 0.1463(2) 0.4224(3) 0.4399(3) 0.0702(12) Uani 1 1 d . . . . .
C6 C 0.1492(2) 0.5103(3) 0.2958(3) 0.0704(11) Uani 1 1 d . . . . .
C7 C 0.30017(13) 0.1038(2) 0.35731(16) 0.0289(5) Uani 1 1 d . . . . .
C8 C 0.25182(13) 0.0471(2) 0.29958(17) 0.0320(6) Uani 1 1 d . . . . .
C9 C 0.23462(14) -0.0428(2) 0.33684(17) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.27019(13) -0.0555(2) 0.42296(17) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.26472(14) -0.1402(2) 0.48125(19) 0.0352(6) Uani 1 1 d . . . . .
C12 C 0.25969(16) -0.2355(2) 0.4511(2) 0.0450(7) Uani 1 1 d . . . . .
H12 H 0.2576 -0.2480 0.3914 0.054 Uiso 1 1 calc R . . . .
C13 C 0.25778(18) -0.3115(3) 0.5094(3) 0.0590(10) Uani 1 1 d . . . . .
H13 H 0.2546 -0.3747 0.4885 0.071 Uiso 1 1 calc R . . . .
C14 C 0.26050(19) -0.2945(3) 0.5972(3) 0.0638(11) Uani 1 1 d . . . . .
H14 H 0.2596 -0.3460 0.6360 0.077 Uiso 1 1 calc R . . . .
C15 C 0.26450(19) -0.2018(3) 0.6280(2) 0.0576(9) Uani 1 1 d . . . . .
H15 H 0.2663 -0.1904 0.6878 0.069 Uiso 1 1 calc R . . . .
C16 C 0.26588(16) -0.1252(3) 0.5712(2) 0.0449(7) Uani 1 1 d . . . . .
H16 H 0.2676 -0.0624 0.5930 0.054 Uiso 1 1 calc R . . . .
C17 C 0.21911(16) 0.0775(2) 0.20953(18) 0.0415(7) Uani 1 1 d . . . . .
H17A H 0.2495 0.1246 0.1867 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.1726 0.1053 0.2128 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.2143 0.0221 0.1716 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.17705(16) -0.1101(2) 0.2928(2) 0.0450(7) Uani 1 1 d . . . . .
H18A H 0.1990 -0.1587 0.2604 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.1434 -0.0736 0.2537 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.1524 -0.1405 0.3366 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.20598(14) 0.2876(2) 0.31780(18) 0.0321(6) Uani 1 1 d . . . . .
C20 C 0.14806(15) 0.2431(2) 0.35418(18) 0.0350(6) Uani 1 1 d . . . . .
C21 C 0.08272(15) 0.2473(2) 0.29696(19) 0.0373(6) Uani 1 1 d . . . . .
C22 C 0.09042(14) 0.2959(2) 0.21724(19) 0.0356(6) Uani 1 1 d . . . . .
C23 C 0.03175(15) 0.3054(3) 0.14329(19) 0.0431(7) Uani 1 1 d . . . . .
C24 C 0.0025(2) 0.2222(3) 0.1037(2) 0.0624(10) Uani 1 1 d . . . . .
H24 H 0.0200 0.1621 0.1233 0.075 Uiso 1 1 calc R . . . .
C25 C -0.0529(2) 0.2275(4) 0.0352(3) 0.0806(15) Uani 1 1 d . . . . .
H25 H -0.0730 0.1710 0.0100 0.097 Uiso 1 1 calc R . . . .
C26 C -0.07784(19) 0.3151(5) 0.0048(3) 0.0792(16) Uani 1 1 d . . . . .
H26 H -0.1150 0.3184 -0.0411 0.095 Uiso 1 1 calc R . . . .
C27 C -0.0484(2) 0.3980(4) 0.0416(3) 0.0734(13) Uani 1 1 d . . . . .
H27 H -0.0652 0.4578 0.0201 0.088 Uiso 1 1 calc R . . . .
C28 C 0.00662(17) 0.3938(3) 0.1109(2) 0.0540(9) Uani 1 1 d . . . . .
H28 H 0.0265 0.4507 0.1355 0.065 Uiso 1 1 calc R . . . .
C29 C 0.15377(17) 0.1920(3) 0.4422(2) 0.0486(8) Uani 1 1 d . . . . .
H29A H 0.1957 0.2145 0.4788 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.1575 0.1235 0.4336 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.1117 0.2056 0.4700 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.01369(17) 0.2004(3) 0.3158(2) 0.0550(9) Uani 1 1 d . . . . .
H30A H 0.0089 0.2070 0.3770 0.083 Uiso 1 1 calc GR . . . .
H30B H 0.0144 0.1330 0.3008 0.083 Uiso 1 1 calc GR . . . .
H30C H -0.0262 0.2313 0.2817 0.083 Uiso 1 1 calc GR . . . .
C31 C 0.48488(17) 0.2349(3) 0.5003(2) 0.0501(8) Uani 1 1 d . . . . .
H31 H 0.4932 0.2387 0.5611 0.060 Uiso 1 1 calc R . . . .
C32 C 0.54239(17) 0.2425(3) 0.4542(3) 0.0615(10) Uani 1 1 d . . . . .
H32 H 0.5886 0.2506 0.4829 0.074 Uiso 1 1 calc R . . . .
C33 C 0.53046(18) 0.2377(3) 0.3645(3) 0.0630(10) Uani 1 1 d . . . . .
H33 H 0.5685 0.2433 0.3312 0.076 Uiso 1 1 calc R . . . .
C34 C 0.46125(17) 0.2246(3) 0.3245(2) 0.0500(8) Uani 1 1 d . . . . .
H34 H 0.4520 0.2209 0.2637 0.060 Uiso 1 1 calc R . . . .
C35 C 0.40589(14) 0.2168(2) 0.37529(19) 0.0328(6) Uani 1 1 d . . . . .
C36 C 0.32839(13) 0.2024(2) 0.33485(17) 0.0300(6) Uani 1 1 d . . . . .
H36 H 0.3274 0.2054 0.2710 0.036 Uiso 1 1 calc R . . . .
C37 C 0.28262(14) 0.2896(2) 0.36353(18) 0.0324(6) Uani 1 1 d . . . . .
H37 H 0.2808 0.2845 0.4268 0.039 Uiso 1 1 calc R . . . .
C38 C 0.32226(15) 0.3821(2) 0.3465(2) 0.0423(7) Uani 1 1 d . . . . .
C39 C 0.3488(2) 0.4418(3) 0.4150(3) 0.0668(11) Uani 1 1 d . . . . .
H39 H 0.3391 0.4297 0.4718 0.080 Uiso 1 1 calc R . . . .
C40 C 0.3907(3) 0.5205(3) 0.3961(5) 0.1016(19) Uani 1 1 d . . . . .
H40 H 0.4087 0.5629 0.4405 0.122 Uiso 1 1 calc R . . . .
C41 C 0.4049(3) 0.5352(3) 0.3129(5) 0.102(2) Uani 1 1 d . . . . .
H41 H 0.4346 0.5857 0.2996 0.123 Uiso 1 1 calc R . . . .
C42 C 0.3747(2) 0.4740(3) 0.2490(4) 0.0779(14) Uani 1 1 d . . . . .
H42 H 0.3825 0.4865 0.1915 0.093 Uiso 1 1 calc R . . . .
Mn1 Mn 0.35103(2) -0.03268(3) 0.33205(3) 0.03164(12) Uani 1 1 d . . . . .
Mn2 Mn 0.12087(2) 0.39336(3) 0.32752(3) 0.03422(12) Uani 1 1 d . . . . .
N1 N 0.41724(12) 0.22234(18) 0.46274(15) 0.0378(5) Uani 1 1 d . . . . .
N2 N 0.33471(14) 0.3975(2) 0.2640(2) 0.0536(7) Uani 1 1 d . . . . .
O1 O 0.38444(18) 0.0022(3) 0.15283(18) 0.0859(10) Uani 1 1 d . . . . .
O2 O 0.50291(12) -0.0032(2) 0.40065(19) 0.0698(8) Uani 1 1 d . . . . .
O3 O 0.38249(16) -0.23888(19) 0.31660(19) 0.0701(8) Uani 1 1 d . . . . .
O4 O -0.02532(15) 0.4614(3) 0.3409(3) 0.1043(13) Uani 1 1 d . . . . .
O5 O 0.1620(3) 0.4402(3) 0.5112(2) 0.1395(19) Uani 1 1 d . . . . .
O6 O 0.1667(3) 0.5853(3) 0.2763(3) 0.1324(17) Uani 1 1 d . . . . .
P1 P 0.32329(4) 0.04602(5) 0.46080(4) 0.02996(15) Uani 1 1 d . . . . .
P2 P 0.18008(4) 0.33379(6) 0.21049(5) 0.03527(17) Uani 1 1 d . . . . .
O7 O 0.3321(2) 0.2495(2) 0.6098(2) 0.0880(10) Uani 1 1 d . . . . .
H7A H 0.3341 0.2016 0.6447 0.132 Uiso 1 1 d G . . . .
H7B H 0.3584 0.2384 0.5697 0.132 Uiso 1 1 d G . . . .


_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
C1 Mn1 1.802(3) . ?
C1 O1 1.139(4) . ?
C2 Mn1 1.803(3) . ?
C2 O2 1.137(4) . ?
C3 Mn1 1.785(3) . ?
C3 O3 1.141(4) . ?
C4 Mn2 1.793(3) . ?
C4 O4 1.136(4) . ?
C5 Mn2 1.781(4) . ?
C5 O5 1.127(5) . ?
C6 Mn2 1.789(4) . ?
C6 O6 1.138(5) . ?
C7 C8 1.424(4) . ?
C7 C36 1.516(4) . ?
C7 Mn1 2.171(3) . ?
C7 P1 1.786(3) . ?
C8 C9 1.422(4) . ?
C8 C17 1.504(4) . ?
C8 Mn1 2.167(3) . ?
C9 C10 1.418(4) . ?
C9 C18 1.519(4) . ?
C9 Mn1 2.197(3) . ?
C10 C11 1.486(4) . ?
C10 Mn1 2.208(3) . ?
C10 P1 1.776(3) . ?
C11 C12 1.395(4) . ?
C11 C16 1.396(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.422(4) . ?
C19 C37 1.520(4) . ?
C19 Mn2 2.183(3) . ?
C19 P2 1.780(3) . ?
C20 C21 1.418(4) . ?
C20 C29 1.519(4) . ?
C20 Mn2 2.166(3) . ?
C21 C22 1.421(4) . ?
C21 C30 1.507(4) . ?
C21 Mn2 2.174(3) . ?
C22 C23 1.487(4) . ?
C22 Mn2 2.186(3) . ?
C22 P2 1.776(3) . ?
C23 C24 1.383(5) . ?
C23 C28 1.381(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.366(5) . ?
C31 N1 1.338(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(4) . ?
C35 C36 1.521(4) . ?
C35 N1 1.337(4) . ?
C36 H36 0.9800 . ?
C36 C37 1.575(4) . ?
C37 H37 0.9800 . ?
C37 C38 1.517(4) . ?
C38 C39 1.382(5) . ?
C38 N2 1.335(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.355(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(7) . ?
C42 H42 0.9300 . ?
C42 N2 1.333(5) . ?
Mn1 P1 2.3723(8) . ?
Mn2 P2 2.3752(8) . ?
O7 H7A 0.8495 . ?
O7 H7B 0.8494 . ?

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 C1 Mn1 179.4(3) . . ?
O2 C2 Mn1 178.1(3) . . ?
O3 C3 Mn1 178.6(3) . . ?
O4 C4 Mn2 179.5(5) . . ?
O5 C5 Mn2 179.5(6) . . ?
O6 C6 Mn2 179.1(4) . . ?
C8 C7 C36 124.5(2) . . ?
C8 C7 Mn1 70.69(15) . . ?
C8 C7 P1 112.0(2) . . ?
C36 C7 Mn1 124.53(17) . . ?
C36 C7 P1 123.50(19) . . ?
P1 C7 Mn1 72.95(9) . . ?
C7 C8 C17 125.2(3) . . ?
C7 C8 Mn1 70.99(14) . . ?
C9 C8 C7 112.9(2) . . ?
C9 C8 C17 121.9(3) . . ?
C9 C8 Mn1 72.14(15) . . ?
C17 C8 Mn1 126.55(19) . . ?
C8 C9 C18 122.7(2) . . ?
C8 C9 Mn1 69.84(14) . . ?
C10 C9 C8 112.4(2) . . ?
C10 C9 C18 124.5(3) . . ?
C10 C9 Mn1 71.62(14) . . ?
C18 C9 Mn1 132.7(2) . . ?
C9 C10 C11 127.0(2) . . ?
C9 C10 Mn1 70.81(15) . . ?
C9 C10 P1 112.8(2) . . ?
C11 C10 Mn1 126.75(19) . . ?
C11 C10 P1 120.2(2) . . ?
P1 C10 Mn1 72.17(9) . . ?
C12 C11 C10 123.4(3) . . ?
C12 C11 C16 117.5(3) . . ?
C16 C11 C10 119.1(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C37 123.4(2) . . ?
C20 C19 Mn2 70.30(16) . . ?
C20 C19 P2 112.7(2) . . ?
C37 C19 Mn2 127.8(2) . . ?
C37 C19 P2 123.8(2) . . ?
P2 C19 Mn2 72.85(10) . . ?
C19 C20 C29 125.4(3) . . ?
C19 C20 Mn2 71.54(16) . . ?
C21 C20 C19 112.4(2) . . ?
C21 C20 C29 122.2(3) . . ?
C21 C20 Mn2 71.22(17) . . ?
C29 C20 Mn2 127.1(2) . . ?
C20 C21 C22 112.5(2) . . ?
C20 C21 C30 124.0(3) . . ?
C20 C21 Mn2 70.63(17) . . ?
C22 C21 C30 123.4(3) . . ?
C22 C21 Mn2 71.42(17) . . ?
C30 C21 Mn2 128.7(2) . . ?
C21 C22 C23 123.9(3) . . ?
C21 C22 Mn2 70.53(17) . . ?
C21 C22 P2 112.8(2) . . ?
C23 C22 Mn2 129.5(2) . . ?
C23 C22 P2 123.0(2) . . ?
P2 C22 Mn2 72.85(10) . . ?
C24 C23 C22 118.6(3) . . ?
C28 C23 C22 122.8(3) . . ?
C28 C23 C24 118.6(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.1(4) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 118.3 . . ?
N1 C31 H31 118.3 . . ?
N1 C31 C32 123.5(3) . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(3) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.9(3) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 121.8(3) . . ?
N1 C35 C34 121.9(3) . . ?
N1 C35 C36 116.4(2) . . ?
C7 C36 C35 111.6(2) . . ?
C7 C36 H36 107.6 . . ?
C7 C36 C37 114.0(2) . . ?
C35 C36 H36 107.6 . . ?
C35 C36 C37 108.1(2) . . ?
C37 C36 H36 107.6 . . ?
C19 C37 C36 111.9(2) . . ?
C19 C37 H37 108.1 . . ?
C36 C37 H37 108.1 . . ?
C38 C37 C19 113.0(2) . . ?
C38 C37 C36 107.5(2) . . ?
C38 C37 H37 108.1 . . ?
C39 C38 C37 120.6(3) . . ?
N2 C38 C37 116.5(3) . . ?
N2 C38 C39 122.7(3) . . ?
C38 C39 H39 121.1 . . ?
C38 C39 C40 117.9(5) . . ?
C40 C39 H39 121.1 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.3(4) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 118.0 . . ?
N2 C42 C41 124.0(5) . . ?
N2 C42 H42 118.0 . . ?
C1 Mn1 C2 90.98(15) . . ?
C1 Mn1 C7 99.87(13) . . ?
C1 Mn1 C8 88.42(13) . . ?
C1 Mn1 C9 111.44(13) . . ?
C1 Mn1 C10 149.01(13) . . ?
C1 Mn1 P1 143.13(12) . . ?
C2 Mn1 C7 103.43(13) . . ?
C2 Mn1 C8 140.54(14) . . ?
C2 Mn1 C9 156.09(12) . . ?
C2 Mn1 C10 119.63(12) . . ?
C2 Mn1 P1 85.80(10) . . ?
C3 Mn1 C1 90.97(15) . . ?
C3 Mn1 C2 89.25(15) . . ?
C3 Mn1 C7 163.06(12) . . ?
C3 Mn1 C8 130.20(13) . . ?
C3 Mn1 C9 98.22(13) . . ?
C3 Mn1 C10 93.94(12) . . ?
C3 Mn1 P1 125.63(10) . . ?
C7 Mn1 C9 65.75(10) . . ?
C7 Mn1 C10 70.12(10) . . ?
C7 Mn1 P1 46.03(7) . . ?
C8 Mn1 C7 38.32(10) . . ?
C8 Mn1 C9 38.02(10) . . ?
C8 Mn1 C10 65.29(10) . . ?
C8 Mn1 P1 71.86(7) . . ?
C9 Mn1 C10 37.57(10) . . ?
C9 Mn1 P1 71.35(7) . . ?
C10 Mn1 P1 45.47(7) . . ?
C4 Mn2 C19 156.71(15) . . ?
C4 Mn2 C20 119.76(16) . . ?
C4 Mn2 C21 91.60(15) . . ?
C4 Mn2 C22 95.38(14) . . ?
C4 Mn2 P2 133.75(12) . . ?
C5 Mn2 C4 90.16(18) . . ?
C5 Mn2 C6 90.5(2) . . ?
C5 Mn2 C19 96.12(15) . . ?
C5 Mn2 C20 90.21(16) . . ?
C5 Mn2 C21 117.41(18) . . ?
C5 Mn2 C22 154.78(17) . . ?
C5 Mn2 P2 135.98(14) . . ?
C6 Mn2 C4 92.3(2) . . ?
C6 Mn2 C19 110.02(15) . . ?
C6 Mn2 C20 147.97(16) . . ?
C6 Mn2 C21 151.83(17) . . ?
C6 Mn2 C22 113.79(17) . . ?
C6 Mn2 P2 85.66(13) . . ?
C19 Mn2 C22 69.96(10) . . ?
C19 Mn2 P2 45.74(7) . . ?
C20 Mn2 C19 38.16(10) . . ?
C20 Mn2 C21 38.15(11) . . ?
C20 Mn2 C22 65.71(11) . . ?
C20 Mn2 P2 71.93(8) . . ?
C21 Mn2 C19 65.60(10) . . ?
C21 Mn2 C22 38.05(11) . . ?
C21 Mn2 P2 71.72(8) . . ?
C22 Mn2 P2 45.59(7) . . ?
C35 N1 C31 117.8(3) . . ?
C42 N2 C38 117.3(4) . . ?
C7 P1 Mn1 61.03(9) . . ?
C10 P1 C7 89.84(13) . . ?
C10 P1 Mn1 62.36(8) . . ?
C19 P2 Mn2 61.41(9) . . ?
C22 P2 C19 89.54(13) . . ?
C22 P2 Mn2 61.56(10) . . ?
H7A O7 H7B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C36 H36 O7 0.98 2.57 3.533(4) 168.1 4_565
O7 H7A N2 0.85 2.29 3.117(5) 165.3 4_566
O7 H7B N1 0.85 2.10 2.949(4) 174.0 .

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
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 C18 172.0(2) . . . . ?
C7 C8 C9 Mn1 -59.51(19) . . . . ?
C7 C36 C37 C19 -61.9(3) . . . . ?
C7 C36 C37 C38 173.5(2) . . . . ?
C8 C7 C36 C35 -144.2(2) . . . . ?
C8 C7 C36 C37 93.0(3) . . . . ?
C8 C7 P1 C10 2.1(2) . . . . ?
C8 C7 P1 Mn1 60.19(17) . . . . ?
C8 C9 C10 C11 179.9(2) . . . . ?
C8 C9 C10 Mn1 -58.03(19) . . . . ?
C8 C9 C10 P1 2.1(3) . . . . ?
C9 C10 C11 C12 37.5(4) . . . . ?
C9 C10 C11 C16 -143.6(3) . . . . ?
C9 C10 P1 C7 -2.4(2) . . . . ?
C9 C10 P1 Mn1 -59.35(17) . . . . ?
C10 C11 C12 C13 177.3(3) . . . . ?
C10 C11 C16 C15 -176.8(3) . . . . ?
C11 C10 P1 C7 179.6(2) . . . . ?
C11 C10 P1 Mn1 122.7(2) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C11 C16 C15 2.1(4) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C11 -1.3(5) . . . . ?
C16 C11 C12 C13 -1.5(4) . . . . ?
C17 C8 C9 C10 -178.5(2) . . . . ?
C17 C8 C9 C18 -6.1(4) . . . . ?
C17 C8 C9 Mn1 122.4(3) . . . . ?
C18 C9 C10 C11 7.6(4) . . . . ?
C18 C9 C10 Mn1 129.7(3) . . . . ?
C18 C9 C10 P1 -170.2(2) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C19 C20 C21 C30 175.9(3) . . . . ?
C19 C20 C21 Mn2 -59.9(2) . . . . ?
C19 C37 C38 C39 120.0(3) . . . . ?
C19 C37 C38 N2 -65.3(3) . . . . ?
C20 C19 C37 C36 93.1(3) . . . . ?
C20 C19 C37 C38 -145.3(3) . . . . ?
C20 C19 P2 C22 1.8(2) . . . . ?
C20 C19 P2 Mn2 59.24(19) . . . . ?
C20 C21 C22 C23 176.0(3) . . . . ?
C20 C21 C22 Mn2 -58.8(2) . . . . ?
C20 C21 C22 P2 2.0(3) . . . . ?
C21 C22 C23 C24 -60.6(4) . . . . ?
C21 C22 C23 C28 121.2(4) . . . . ?
C21 C22 P2 C19 -2.1(2) . . . . ?
C21 C22 P2 Mn2 -59.5(2) . . . . ?
C22 C23 C24 C25 179.3(3) . . . . ?
C22 C23 C28 C27 180.0(3) . . . . ?
C23 C22 P2 C19 -176.2(3) . . . . ?
C23 C22 P2 Mn2 126.4(3) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C24 C23 C28 C27 1.8(5) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
C28 C23 C24 C25 -2.5(5) . . . . ?
C29 C20 C21 C22 -178.1(3) . . . . ?
C29 C20 C21 C30 -1.6(5) . . . . ?
C29 C20 C21 Mn2 122.6(3) . . . . ?
C30 C21 C22 C23 -0.5(5) . . . . ?
C30 C21 C22 Mn2 124.7(3) . . . . ?
C30 C21 C22 P2 -174.5(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C31 N1 C35 0.1(5) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C36 179.9(3) . . . . ?
C33 C34 C35 N1 0.4(5) . . . . ?
C34 C35 C36 C7 113.4(3) . . . . ?
C34 C35 C36 C37 -120.5(3) . . . . ?
C34 C35 N1 C31 -0.6(4) . . . . ?
C35 C36 C37 C19 173.4(2) . . . . ?
C35 C36 C37 C38 48.8(3) . . . . ?
C36 C7 C8 C9 179.4(2) . . . . ?
C36 C7 C8 C17 -2.6(4) . . . . ?
C36 C7 C8 Mn1 119.2(2) . . . . ?
C36 C7 P1 C10 -178.6(2) . . . . ?
C36 C7 P1 Mn1 -120.5(2) . . . . ?
C36 C35 N1 C31 179.9(3) . . . . ?
C36 C37 C38 C39 -116.0(3) . . . . ?
C36 C37 C38 N2 58.7(3) . . . . ?
C37 C19 C20 C21 -177.3(3) . . . . ?
C37 C19 C20 C29 0.0(5) . . . . ?
C37 C19 C20 Mn2 123.0(3) . . . . ?
C37 C19 P2 C22 178.1(3) . . . . ?
C37 C19 P2 Mn2 -124.5(3) . . . . ?
C37 C38 C39 C40 173.9(4) . . . . ?
C37 C38 N2 C42 -174.5(3) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C39 C38 N2 C42 0.1(5) . . . . ?
C39 C40 C41 C42 3.0(8) . . . . ?
C40 C41 C42 N2 -3.5(7) . . . . ?
C41 C42 N2 C38 1.9(6) . . . . ?
Mn1 C7 C8 C9 60.17(19) . . . . ?
Mn1 C7 C8 C17 -121.9(3) . . . . ?
Mn1 C7 C36 C35 -55.0(3) . . . . ?
Mn1 C7 C36 C37 -177.83(17) . . . . ?
Mn1 C7 P1 C10 -58.08(10) . . . . ?
Mn1 C8 C9 C10 59.04(19) . . . . ?
Mn1 C8 C9 C18 -128.5(3) . . . . ?
Mn1 C9 C10 C11 -122.1(3) . . . . ?
Mn1 C9 C10 P1 60.13(14) . . . . ?
Mn1 C10 C11 C12 -55.2(4) . . . . ?
Mn1 C10 C11 C16 123.6(3) . . . . ?
Mn1 C10 P1 C7 56.95(9) . . . . ?
Mn2 C19 C20 C21 59.7(2) . . . . ?
Mn2 C19 C20 C29 -122.9(3) . . . . ?
Mn2 C19 C37 C36 -176.86(18) . . . . ?
Mn2 C19 C37 C38 -55.3(3) . . . . ?
Mn2 C19 P2 C22 -57.45(11) . . . . ?
Mn2 C20 C21 C22 59.3(2) . . . . ?
Mn2 C20 C21 C30 -124.2(3) . . . . ?
Mn2 C21 C22 C23 -125.2(3) . . . . ?
Mn2 C21 C22 P2 60.80(16) . . . . ?
Mn2 C22 C23 C24 -152.5(3) . . . . ?
Mn2 C22 C23 C28 29.3(4) . . . . ?
Mn2 C22 P2 C19 57.32(11) . . . . ?
N1 C31 C32 C33 0.5(6) . . . . ?
N1 C35 C36 C7 -67.1(3) . . . . ?
N1 C35 C36 C37 59.0(3) . . . . ?
N2 C38 C39 C40 -0.5(6) . . . . ?
P1 C7 C8 C9 -1.3(3) . . . . ?
P1 C7 C8 C17 176.6(2) . . . . ?
P1 C7 C8 Mn1 -61.51(14) . . . . ?
P1 C7 C36 C35 36.6(3) . . . . ?
P1 C7 C36 C37 -86.2(3) . . . . ?
P1 C10 C11 C12 -144.8(2) . . . . ?
P1 C10 C11 C16 34.0(3) . . . . ?
P2 C19 C20 C21 -1.0(3) . . . . ?
P2 C19 C20 C29 176.4(3) . . . . ?
P2 C19 C20 Mn2 -60.71(15) . . . . ?
P2 C19 C37 C36 -82.8(3) . . . . ?
P2 C19 C37 C38 38.8(3) . . . . ?
P2 C22 C23 C24 112.9(3) . . . . ?
P2 C22 C23 C28 -65.3(4) . . . . ?

_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_201710195
_database_code_depnum_ccdc_archive 'CCDC 2009639'
loop_
_audit_author_name
_audit_author_address
'yanjie liu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-06-14 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H32 Mn2 N2 O5 P2'
_chemical_formula_sum            'C41 H32 Mn2 N2 O5 P2'
_chemical_formula_weight         804.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40N2O2P2Mn1
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6738(3)
_cell_length_b                   9.62622(18)
_cell_length_c                   24.7524(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.0503(17)
_cell_angle_gamma                90
_cell_volume                     3734.62(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7930
_cell_measurement_theta_min      3.7310
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18551
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   15.00   0.3900    6.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   17.12   0.3900    6.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -99.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   53.08   0.3900    6.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -99.0000 -180.0000 172

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   29.00   0.3900    6.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   19.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   46.00   88.12   0.3900    6.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   19.0000  -30.0000 108

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   20.08   0.3900    6.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -77.0000   60.0000 72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0070961000
_diffrn_orient_matrix_UB_12      0.0638135000
_diffrn_orient_matrix_UB_13      -0.0135651000
_diffrn_orient_matrix_UB_21      -0.0332530000
_diffrn_orient_matrix_UB_22      0.0311201000
_diffrn_orient_matrix_UB_23      0.0151758000
_diffrn_orient_matrix_UB_31      0.0298580000
_diffrn_orient_matrix_UB_32      0.0195743000
_diffrn_orient_matrix_UB_33      0.0201946000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5673
_reflns_number_total             7605
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.021
_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)+(0.0410P)²+0.5806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
 C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38),
  C39(H39), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C34(H34a,H34b,H34c), C35(H35a,H35b,
 H35c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9335(2) 0.3721(4) 0.36422(13) 0.0754(11) Uani 1 1 d . . . . .
C2 C 0.9655(2) 0.5767(4) 0.42342(14) 0.0685(10) Uani 1 1 d . . . . .
C3 C 0.8219(2) 0.4421(4) 0.43514(14) 0.0590(8) Uani 1 1 d . . . . .
C4 C 0.60851(18) 0.3658(3) 0.34928(11) 0.0464(7) Uani 1 1 d . . . . .
C5 C 0.60008(16) 0.5541(3) 0.27449(11) 0.0369(6) Uani 1 1 d . . . . .
C6 C 0.82430(16) 0.5392(3) 0.29934(10) 0.0392(6) Uani 1 1 d . . . . .
C7 C 0.89508(16) 0.6315(3) 0.30479(11) 0.0473(7) Uani 1 1 d . . . . .
C8 C 0.88162(17) 0.7341(3) 0.34533(11) 0.0446(7) Uani 1 1 d . . . . .
C9 C 0.80171(15) 0.7209(3) 0.37260(10) 0.0353(6) Uani 1 1 d . . . . .
C10 C 0.76563(15) 0.8222(3) 0.41389(10) 0.0343(6) Uani 1 1 d . . . . .
H10 H 0.7499 0.9069 0.3943 0.041 Uiso 1 1 calc R . . . .
C11 C 0.68342(14) 0.7686(3) 0.44248(9) 0.0308(5) Uani 1 1 d . . . . .
H11 H 0.7017 0.6933 0.4665 0.037 Uiso 1 1 calc R . . . .
C12 C 0.60943(14) 0.7104(2) 0.40916(9) 0.0275(5) Uani 1 1 d . . . . .
C13 C 0.57113(15) 0.7672(2) 0.36156(10) 0.0308(5) Uani 1 1 d . . . . .
C14 C 0.49721(14) 0.6882(2) 0.34619(9) 0.0306(5) Uani 1 1 d . . . . .
C15 C 0.47943(14) 0.5767(3) 0.38166(10) 0.0317(6) Uani 1 1 d . . . . .
C16 C 0.81501(16) 0.4288(3) 0.25800(12) 0.0480(8) Uani 1 1 d . . . . .
C17 C 0.79740(18) 0.2923(4) 0.27150(15) 0.0658(10) Uani 1 1 d . . . . .
H17 H 0.7929 0.2678 0.3077 0.079 Uiso 1 1 calc R . . . .
C18 C 0.7864(2) 0.1919(5) 0.2324(2) 0.0955(15) Uani 1 1 d . . . . .
H18 H 0.7752 0.1005 0.2424 0.115 Uiso 1 1 calc R . . . .
C19 C 0.7920(3) 0.2265(7) 0.1797(3) 0.120(2) Uani 1 1 d . . . . .
H19 H 0.7847 0.1584 0.1535 0.143 Uiso 1 1 calc R . . . .
C20 C 0.8081(3) 0.3597(7) 0.16445(17) 0.1064(19) Uani 1 1 d . . . . .
H20 H 0.8113 0.3822 0.1280 0.128 Uiso 1 1 calc R . . . .
C21 C 0.8198(2) 0.4633(4) 0.20370(13) 0.0723(11) Uani 1 1 d . . . . .
H21 H 0.8308 0.5544 0.1933 0.087 Uiso 1 1 calc R . . . .
C22 C 0.97356(19) 0.6240(4) 0.26956(14) 0.0808(12) Uani 1 1 d . . . . .
H22A H 1.0230 0.6480 0.2905 0.121 Uiso 1 1 calc GR . . . .
H22B H 0.9678 0.6879 0.2400 0.121 Uiso 1 1 calc GR . . . .
H22C H 0.9798 0.5313 0.2558 0.121 Uiso 1 1 calc GR . . . .
C23 C 0.94331(19) 0.8523(4) 0.35492(13) 0.0677(10) Uani 1 1 d . . . . .
H23A H 0.9494 0.8676 0.3931 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.9219 0.9351 0.3381 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.9978 0.8292 0.3397 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.82552(16) 0.8658(3) 0.45968(11) 0.0412(7) Uani 1 1 d . . . . .
C25 C 0.8406(2) 1.0049(3) 0.47100(14) 0.0586(9) Uani 1 1 d . . . . .
H25 H 0.8192 1.0741 0.4486 0.070 Uiso 1 1 calc R . . . .
C26 C 0.8882(2) 1.0387(4) 0.51635(17) 0.0779(12) Uani 1 1 d . . . . .
H26 H 0.8992 1.1311 0.5249 0.094 Uiso 1 1 calc R . . . .
C27 C 0.9189(2) 0.9338(5) 0.54845(16) 0.0796(12) Uani 1 1 d . . . . .
H27 H 0.9500 0.9536 0.5795 0.095 Uiso 1 1 calc R . . . .
C28 C 0.90252(19) 0.7994(4) 0.53381(12) 0.0640(10) Uani 1 1 d . . . . .
H28 H 0.9252 0.7288 0.5551 0.077 Uiso 1 1 calc R . . . .
C29 C 0.64789(15) 0.8826(3) 0.47899(10) 0.0331(6) Uani 1 1 d . . . . .
C30 C 0.62853(19) 0.8578(3) 0.53217(11) 0.0512(8) Uani 1 1 d . . . . .
H30 H 0.6348 0.7692 0.5466 0.061 Uiso 1 1 calc R . . . .
C31 C 0.5996(2) 0.9660(4) 0.56403(13) 0.0696(10) Uani 1 1 d . . . . .
H31 H 0.5869 0.9515 0.6003 0.084 Uiso 1 1 calc R . . . .
C32 C 0.5899(2) 1.0940(4) 0.54144(14) 0.0645(9) Uani 1 1 d . . . . .
H32 H 0.5713 1.1689 0.5620 0.077 Uiso 1 1 calc R . . . .
C33 C 0.6081(2) 1.1100(3) 0.48806(14) 0.0592(9) Uani 1 1 d . . . . .
H33 H 0.5998 1.1970 0.4726 0.071 Uiso 1 1 calc R . . . .
C34 C 0.59930(18) 0.8955(3) 0.33193(11) 0.0432(7) Uani 1 1 d . . . . .
H34A H 0.6598 0.8916 0.3260 0.065 Uiso 1 1 calc GR . . . .
H34B H 0.5858 0.9762 0.3531 0.065 Uiso 1 1 calc GR . . . .
H34C H 0.5704 0.9007 0.2978 0.065 Uiso 1 1 calc GR . . . .
C35 C 0.43993(17) 0.7281(3) 0.29937(11) 0.0474(7) Uani 1 1 d . . . . .
H35A H 0.4743 0.7589 0.2696 0.071 Uiso 1 1 calc GR . . . .
H35B H 0.4024 0.8017 0.3104 0.071 Uiso 1 1 calc GR . . . .
H35C H 0.4068 0.6490 0.2885 0.071 Uiso 1 1 calc GR . . . .
C36 C 0.40019(15) 0.4901(3) 0.37769(10) 0.0350(6) Uani 1 1 d . . . . .
C37 C 0.33622(16) 0.5103(3) 0.41557(10) 0.0380(6) Uani 1 1 d . . . . .
H37 H 0.3451 0.5719 0.4440 0.046 Uiso 1 1 calc R . . . .
C38 C 0.25890(17) 0.4396(3) 0.41163(12) 0.0470(7) Uani 1 1 d . . . . .
H38 H 0.2168 0.4530 0.4375 0.056 Uiso 1 1 calc R . . . .
C39 C 0.24525(18) 0.3504(3) 0.36941(13) 0.0568(8) Uani 1 1 d . . . . .
H39 H 0.1931 0.3051 0.3662 0.068 Uiso 1 1 calc R . . . .
C40 C 0.30818(19) 0.3272(3) 0.33183(13) 0.0602(9) Uani 1 1 d . . . . .
H40 H 0.2990 0.2651 0.3036 0.072 Uiso 1 1 calc R . . . .
C41 C 0.38527(18) 0.3968(3) 0.33610(12) 0.0530(8) Uani 1 1 d . . . . .
H41 H 0.4277 0.3807 0.3106 0.064 Uiso 1 1 calc R . . . .
Mn1 Mn 0.87765(3) 0.52696(5) 0.38093(2) 0.04339(13) Uani 1 1 d . . . . .
Mn2 Mn 0.60593(2) 0.55211(4) 0.34657(2) 0.02839(11) Uani 1 1 d . . . . .
N1 N 0.85589(14) 0.7632(3) 0.49069(9) 0.0495(6) Uani 1 1 d . . . . .
N2 N 0.63746(16) 1.0073(2) 0.45634(9) 0.0494(6) Uani 1 1 d . . . . .
O1 O 0.9707(2) 0.2717(4) 0.35363(11) 0.1230(13) Uani 1 1 d . . . . .
O2 O 1.02412(17) 0.6081(3) 0.44883(12) 0.1076(10) Uani 1 1 d . . . . .
O3 O 0.78551(19) 0.3873(3) 0.46952(11) 0.0950(9) Uani 1 1 d . . . . .
O4 O 0.60850(17) 0.2474(2) 0.35106(10) 0.0846(8) Uani 1 1 d . . . . .
O5 O 0.59498(14) 0.5607(2) 0.22805(8) 0.0627(6) Uani 1 1 d . . . . .
P1 P 0.74137(4) 0.58624(7) 0.34324(3) 0.03279(16) Uani 1 1 d . . . . .
P2 P 0.55328(4) 0.56581(7) 0.43634(3) 0.03350(17) 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
C1 Mn1 1.778(4) . ?
C1 O1 1.159(4) . ?
C2 Mn1 1.797(3) . ?
C2 O2 1.154(4) . ?
C3 Mn1 1.798(4) . ?
C3 O3 1.153(4) . ?
C4 Mn2 1.795(3) . ?
C4 O4 1.140(3) . ?
C5 Mn2 1.787(3) . ?
C5 O5 1.154(3) . ?
C6 C7 1.428(4) . ?
C6 C16 1.482(4) . ?
C6 Mn1 2.188(3) . ?
C6 P1 1.754(2) . ?
C7 C8 1.424(4) . ?
C7 C22 1.510(4) . ?
C7 Mn1 2.154(3) . ?
C8 C9 1.429(3) . ?
C8 C23 1.511(4) . ?
C8 Mn1 2.181(3) . ?
C9 C10 1.522(3) . ?
C9 Mn1 2.224(3) . ?
C9 P1 1.761(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.559(3) . ?
C10 C24 1.530(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.529(3) . ?
C11 C29 1.528(3) . ?
C12 C13 1.430(3) . ?
C12 Mn2 2.174(2) . ?
C12 P2 1.779(2) . ?
C13 C14 1.437(3) . ?
C13 C34 1.503(3) . ?
C13 Mn2 2.173(2) . ?
C14 C15 1.414(3) . ?
C14 C35 1.515(3) . ?
C14 Mn2 2.149(2) . ?
C15 C36 1.499(3) . ?
C15 Mn2 2.178(2) . ?
C15 P2 1.783(2) . ?
C16 C17 1.383(5) . ?
C16 C21 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.404(5) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.388(4) . ?
C24 N1 1.338(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(5) . ?
C28 H28 0.9300 . ?
C28 N1 1.339(3) . ?
C29 C30 1.372(4) . ?
C29 N2 1.334(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.362(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.361(4) . ?
C33 H33 0.9300 . ?
C33 N2 1.344(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.387(3) . ?
C36 C41 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(4) . ?
C41 H41 0.9300 . ?
Mn1 P1 2.3989(8) . ?
Mn2 P1 2.1499(7) . ?
Mn2 P2 2.3746(7) . ?

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 C1 Mn1 179.2(4) . . ?
O2 C2 Mn1 177.1(3) . . ?
O3 C3 Mn1 179.3(3) . . ?
O4 C4 Mn2 178.7(3) . . ?
O5 C5 Mn2 177.2(2) . . ?
C7 C6 C16 126.0(2) . . ?
C7 C6 Mn1 69.51(15) . . ?
C7 C6 P1 110.90(19) . . ?
C16 C6 Mn1 129.5(2) . . ?
C16 C6 P1 122.72(19) . . ?
P1 C6 Mn1 74.04(9) . . ?
C6 C7 C22 123.3(3) . . ?
C6 C7 Mn1 72.11(16) . . ?
C8 C7 C6 112.5(2) . . ?
C8 C7 C22 124.1(3) . . ?
C8 C7 Mn1 71.86(16) . . ?
C22 C7 Mn1 125.9(2) . . ?
C7 C8 C9 113.7(2) . . ?
C7 C8 C23 122.5(2) . . ?
C7 C8 Mn1 69.78(17) . . ?
C9 C8 C23 123.6(2) . . ?
C9 C8 Mn1 72.69(16) . . ?
C23 C8 Mn1 130.0(2) . . ?
C8 C9 C10 125.9(2) . . ?
C8 C9 Mn1 69.47(16) . . ?
C8 C9 P1 109.95(18) . . ?
C10 C9 Mn1 132.43(18) . . ?
C10 C9 P1 123.30(17) . . ?
P1 C9 Mn1 72.98(9) . . ?
C9 C10 H10 107.0 . . ?
C9 C10 C11 113.6(2) . . ?
C9 C10 C24 116.4(2) . . ?
C11 C10 H10 107.0 . . ?
C24 C10 H10 107.0 . . ?
C24 C10 C11 105.17(19) . . ?
C10 C11 H11 106.2 . . ?
C12 C11 C10 120.23(19) . . ?
C12 C11 H11 106.2 . . ?
C29 C11 C10 109.41(19) . . ?
C29 C11 H11 106.2 . . ?
C29 C11 C12 107.79(18) . . ?
C11 C12 Mn2 131.28(15) . . ?
C11 C12 P2 117.24(17) . . ?
C13 C12 C11 128.5(2) . . ?
C13 C12 Mn2 70.77(13) . . ?
C13 C12 P2 113.78(17) . . ?
P2 C12 Mn2 73.07(8) . . ?
C12 C13 C14 110.7(2) . . ?
C12 C13 C34 126.4(2) . . ?
C12 C13 Mn2 70.81(13) . . ?
C14 C13 C34 122.9(2) . . ?
C14 C13 Mn2 69.67(13) . . ?
C34 C13 Mn2 128.73(17) . . ?
C13 C14 C35 123.0(2) . . ?
C13 C14 Mn2 71.49(13) . . ?
C15 C14 C13 113.4(2) . . ?
C15 C14 C35 123.4(2) . . ?
C15 C14 Mn2 72.04(13) . . ?
C35 C14 Mn2 128.85(17) . . ?
C14 C15 C36 123.0(2) . . ?
C14 C15 Mn2 69.82(13) . . ?
C14 C15 P2 112.81(17) . . ?
C36 C15 Mn2 131.89(17) . . ?
C36 C15 P2 123.65(18) . . ?
P2 C15 Mn2 72.89(8) . . ?
C17 C16 C6 122.2(3) . . ?
C17 C16 C21 118.2(3) . . ?
C21 C16 C6 119.5(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 119.6(4) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C23 H23A 109.5 . . ?
C8 C23 H23B 109.5 . . ?
C8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C10 121.2(3) . . ?
N1 C24 C10 116.1(2) . . ?
N1 C24 C25 122.4(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.5(3) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 118.0 . . ?
N1 C28 C27 124.0(4) . . ?
N1 C28 H28 118.0 . . ?
C30 C29 C11 121.5(2) . . ?
N2 C29 C11 116.3(2) . . ?
N2 C29 C30 122.2(2) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 118.1 . . ?
N2 C33 C32 123.8(3) . . ?
N2 C33 H33 118.1 . . ?
C13 C34 H34A 109.5 . . ?
C13 C34 H34B 109.5 . . ?
C13 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C35 H35A 109.5 . . ?
C14 C35 H35B 109.5 . . ?
C14 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C15 118.5(2) . . ?
C41 C36 C15 123.3(2) . . ?
C41 C36 C37 118.1(2) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.1(3) . . ?
C40 C41 H41 119.4 . . ?
C1 Mn1 C2 88.99(16) . . ?
C1 Mn1 C3 91.85(17) . . ?
C1 Mn1 C6 91.04(13) . . ?
C1 Mn1 C7 97.19(15) . . ?
C1 Mn1 C8 131.19(15) . . ?
C1 Mn1 C9 161.11(13) . . ?
C1 Mn1 P1 123.19(11) . . ?
C2 Mn1 C3 93.26(16) . . ?
C2 Mn1 C6 144.87(15) . . ?
C2 Mn1 C7 106.86(15) . . ?
C2 Mn1 C8 88.32(14) . . ?
C2 Mn1 C9 103.90(13) . . ?
C2 Mn1 P1 147.76(12) . . ?
C3 Mn1 C6 121.84(13) . . ?
C3 Mn1 C7 158.01(13) . . ?
C3 Mn1 C8 136.97(12) . . ?
C3 Mn1 C9 100.98(12) . . ?
C3 Mn1 P1 88.01(10) . . ?
C6 Mn1 C9 70.45(9) . . ?
C6 Mn1 P1 44.68(7) . . ?
C7 Mn1 C6 38.38(10) . . ?
C7 Mn1 C8 38.36(10) . . ?
C7 Mn1 C9 66.11(10) . . ?
C7 Mn1 P1 70.26(7) . . ?
C8 Mn1 C6 65.75(10) . . ?
C8 Mn1 C9 37.84(9) . . ?
C8 Mn1 P1 69.58(7) . . ?
C9 Mn1 P1 44.60(6) . . ?
C4 Mn2 C12 132.31(11) . . ?
C4 Mn2 C13 162.02(11) . . ?
C4 Mn2 C14 128.81(11) . . ?
C4 Mn2 C15 96.56(11) . . ?
C4 Mn2 P1 97.58(9) . . ?
C4 Mn2 P2 91.62(9) . . ?
C5 Mn2 C4 92.82(12) . . ?
C5 Mn2 C12 134.87(11) . . ?
C5 Mn2 C13 98.49(11) . . ?
C5 Mn2 C14 87.08(11) . . ?
C5 Mn2 C15 110.56(10) . . ?
C5 Mn2 P1 90.56(8) . . ?
C5 Mn2 P2 156.40(9) . . ?
C12 Mn2 C15 70.25(9) . . ?
C12 Mn2 P2 45.79(6) . . ?
C13 Mn2 C12 38.42(9) . . ?
C13 Mn2 C15 66.40(9) . . ?
C13 Mn2 P2 72.53(7) . . ?
C14 Mn2 C12 66.14(9) . . ?
C14 Mn2 C13 38.84(9) . . ?
C14 Mn2 C15 38.14(9) . . ?
C14 Mn2 P1 133.61(7) . . ?
C14 Mn2 P2 72.19(7) . . ?
C15 Mn2 P2 45.87(7) . . ?
P1 Mn2 C12 84.03(6) . . ?
P1 Mn2 C13 96.25(7) . . ?
P1 Mn2 C15 153.89(7) . . ?
P1 Mn2 P2 111.80(3) . . ?
C24 N1 C28 117.3(3) . . ?
C29 N2 C33 117.2(3) . . ?
C6 P1 C9 92.75(12) . . ?
C6 P1 Mn1 61.29(9) . . ?
C6 P1 Mn2 135.76(9) . . ?
C9 P1 Mn1 62.43(9) . . ?
C9 P1 Mn2 128.79(9) . . ?
Mn2 P1 Mn1 145.86(4) . . ?
C12 P2 C15 89.31(11) . . ?
C12 P2 Mn2 61.14(7) . . ?
C15 P2 Mn2 61.24(8) . . ?

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
C6 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C8 C23 -173.8(3) . . . . ?
C6 C7 C8 Mn1 60.9(2) . . . . ?
C6 C16 C17 C18 178.0(3) . . . . ?
C6 C16 C21 C20 -177.8(3) . . . . ?
C7 C6 C16 C17 126.8(3) . . . . ?
C7 C6 C16 C21 -56.4(4) . . . . ?
C7 C6 P1 C9 -3.8(2) . . . . ?
C7 C6 P1 Mn1 -60.07(19) . . . . ?
C7 C6 P1 Mn2 157.74(16) . . . . ?
C7 C8 C9 C10 -173.9(3) . . . . ?
C7 C8 C9 Mn1 57.9(2) . . . . ?
C7 C8 C9 P1 -4.2(3) . . . . ?
C8 C9 C10 C11 -171.7(2) . . . . ?
C8 C9 C10 C24 -49.3(4) . . . . ?
C8 C9 P1 C6 4.5(2) . . . . ?
C8 C9 P1 Mn1 59.91(18) . . . . ?
C8 C9 P1 Mn2 -158.99(16) . . . . ?
C9 C10 C11 C12 -49.3(3) . . . . ?
C9 C10 C11 C29 -174.8(2) . . . . ?
C9 C10 C24 C25 126.9(3) . . . . ?
C9 C10 C24 N1 -58.9(3) . . . . ?
C10 C9 P1 C6 174.6(2) . . . . ?
C10 C9 P1 Mn1 -130.0(2) . . . . ?
C10 C9 P1 Mn2 11.1(3) . . . . ?
C10 C11 C12 C13 -46.3(3) . . . . ?
C10 C11 C12 Mn2 51.6(3) . . . . ?
C10 C11 C12 P2 142.54(19) . . . . ?
C10 C11 C29 C30 -128.7(3) . . . . ?
C10 C11 C29 N2 50.8(3) . . . . ?
C10 C24 C25 C26 173.3(3) . . . . ?
C10 C24 N1 C28 -174.4(2) . . . . ?
C11 C10 C24 C25 -106.4(3) . . . . ?
C11 C10 C24 N1 67.9(3) . . . . ?
C11 C12 C13 C14 -173.7(2) . . . . ?
C11 C12 C13 C34 3.5(4) . . . . ?
C11 C12 C13 Mn2 128.0(2) . . . . ?
C11 C12 P2 C15 174.63(17) . . . . ?
C11 C12 P2 Mn2 -128.24(18) . . . . ?
C11 C29 C30 C31 177.6(3) . . . . ?
C11 C29 N2 C33 -178.5(2) . . . . ?
C12 C11 C29 C30 98.9(3) . . . . ?
C12 C11 C29 N2 -81.6(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C12 C13 C14 C35 176.1(2) . . . . ?
C12 C13 C14 Mn2 -59.03(16) . . . . ?
C13 C12 P2 C15 2.18(18) . . . . ?
C13 C12 P2 Mn2 59.31(15) . . . . ?
C13 C14 C15 C36 172.7(2) . . . . ?
C13 C14 C15 Mn2 -59.76(17) . . . . ?
C13 C14 C15 P2 0.6(3) . . . . ?
C14 C15 C36 C37 -105.4(3) . . . . ?
C14 C15 C36 C41 70.4(4) . . . . ?
C14 C15 P2 C12 -1.55(18) . . . . ?
C14 C15 P2 Mn2 -58.60(15) . . . . ?
C15 C36 C37 C38 175.5(2) . . . . ?
C15 C36 C41 C40 -174.8(3) . . . . ?
C16 C6 C7 C8 174.6(3) . . . . ?
C16 C6 C7 C22 -2.9(5) . . . . ?
C16 C6 C7 Mn1 -124.6(3) . . . . ?
C16 C6 P1 C9 -176.6(3) . . . . ?
C16 C6 P1 Mn1 127.0(3) . . . . ?
C16 C6 P1 Mn2 -15.2(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C16 C21 C20 -0.9(5) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C19 C20 C21 C16 0.1(6) . . . . ?
C21 C16 C17 C18 1.2(4) . . . . ?
C22 C7 C8 C9 178.9(3) . . . . ?
C22 C7 C8 C23 3.7(5) . . . . ?
C22 C7 C8 Mn1 -121.6(3) . . . . ?
C23 C8 C9 C10 1.2(4) . . . . ?
C23 C8 C9 Mn1 -127.0(3) . . . . ?
C23 C8 C9 P1 171.0(3) . . . . ?
C24 C10 C11 C12 -177.7(2) . . . . ?
C24 C10 C11 C29 56.8(3) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C24 N1 C28 -0.2(4) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C26 C27 C28 N1 -2.2(5) . . . . ?
C27 C28 N1 C24 1.6(5) . . . . ?
C29 C11 C12 C13 79.9(3) . . . . ?
C29 C11 C12 Mn2 177.84(17) . . . . ?
C29 C11 C12 P2 -91.2(2) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C30 C29 N2 C33 1.0(4) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 N2 -1.9(5) . . . . ?
C32 C33 N2 C29 0.9(5) . . . . ?
C34 C13 C14 C15 -176.2(2) . . . . ?
C34 C13 C14 C35 -1.1(4) . . . . ?
C34 C13 C14 Mn2 123.7(2) . . . . ?
C35 C14 C15 C36 -2.4(4) . . . . ?
C35 C14 C15 Mn2 125.2(2) . . . . ?
C35 C14 C15 P2 -174.47(19) . . . . ?
C36 C15 P2 C12 -173.6(2) . . . . ?
C36 C15 P2 Mn2 129.4(2) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C37 C36 C41 C40 1.0(5) . . . . ?
C37 C38 C39 C40 1.8(5) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C39 C40 C41 C36 -0.2(5) . . . . ?
C41 C36 C37 C38 -0.5(4) . . . . ?
Mn1 C6 C7 C8 -60.8(2) . . . . ?
Mn1 C6 C7 C22 121.7(3) . . . . ?
Mn1 C6 C16 C17 34.7(4) . . . . ?
Mn1 C6 C16 C21 -148.6(2) . . . . ?
Mn1 C6 P1 C9 56.31(10) . . . . ?
Mn1 C6 P1 Mn2 -142.20(8) . . . . ?
Mn1 C7 C8 C9 -59.5(2) . . . . ?
Mn1 C7 C8 C23 125.3(3) . . . . ?
Mn1 C8 C9 C10 128.2(3) . . . . ?
Mn1 C8 C9 P1 -62.06(14) . . . . ?
Mn1 C9 C10 C11 -77.4(3) . . . . ?
Mn1 C9 C10 C24 45.1(3) . . . . ?
Mn1 C9 P1 C6 -55.41(10) . . . . ?
Mn1 C9 P1 Mn2 141.10(7) . . . . ?
Mn2 C12 C13 C14 58.36(16) . . . . ?
Mn2 C12 C13 C34 -124.5(2) . . . . ?
Mn2 C12 P2 C15 -57.13(9) . . . . ?
Mn2 C13 C14 C15 60.08(17) . . . . ?
Mn2 C13 C14 C35 -124.8(2) . . . . ?
Mn2 C14 C15 C36 -127.6(2) . . . . ?
Mn2 C14 C15 P2 60.35(13) . . . . ?
Mn2 C15 C36 C37 162.82(19) . . . . ?
Mn2 C15 C36 C41 -21.4(4) . . . . ?
Mn2 C15 P2 C12 57.04(8) . . . . ?
N1 C24 C25 C26 -0.6(4) . . . . ?
N2 C29 C30 C31 -1.9(4) . . . . ?
P1 C6 C7 C8 2.0(3) . . . . ?
P1 C6 C7 C22 -175.5(3) . . . . ?
P1 C6 C7 Mn1 62.81(15) . . . . ?
P1 C6 C16 C17 -61.4(3) . . . . ?
P1 C6 C16 C21 115.4(3) . . . . ?
P1 C9 C10 C11 19.9(3) . . . . ?
P1 C9 C10 C24 142.3(2) . . . . ?
P2 C12 C13 C14 -2.3(2) . . . . ?
P2 C12 C13 C34 174.9(2) . . . . ?
P2 C12 C13 Mn2 -60.61(12) . . . . ?
P2 C15 C36 C37 65.8(3) . . . . ?
P2 C15 C36 C41 -118.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
