# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_rlacy7_abs
_database_code_depnum_ccdc_archive 'CCDC 1847482'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Mn O4 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H33 Cl4 Mn O4 P2'
_chemical_formula_weight         812.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H36Cl4MnO4P2
_chemical_oxdiff_usercomment     'Crystallized from DCM/ether.'
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'
Cl Cl 0.1484 0.1585 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5689(3)
_cell_length_b                   12.6052(2)
_cell_length_c                   18.8201(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.206(2)
_cell_angle_gamma                90
_cell_volume                     3623.01(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23320
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.4260
_cell_measurement_theta_min      1.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 10 -14 0.1163
-13 -10 18 0.0980
9 -11 16 0.0995
19 6 -13 0.1066
5 12 -20 0.1041
-15 12 -2 0.0971
1 17 -6 0.1250
17 11 -6 0.1317
21 -4 -2 0.1090
15 6 -20 0.0793
-14 7 -15 0.1166
3 9 -23 0.1019
-13 3 -17 0.1199
13 3 -24 0.0893
-12 -1 -19 0.1244
10 -2 -25 0.1061
22 -1 -7 0.0986
7 -10 -21 0.1381
-13 -8 -15 0.1508
-3 -18 3 0.1133
6 -2 24 0.1116
-19 0 17 0.0606
-15 5 21 0.0934
4 5 24 0.1332
0 14 15 0.1380
11 12 11 0.1526

_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.17
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.6570 9.8857 -13.8965 0.5136 -0.6012 0.6122
-12.8488 -9.7973 18.4979 -0.5618 0.6571 0.5026
8.8563 -10.7280 15.8154 -0.5656 0.6619 -0.4919
19.4781 5.7397 -13.1512 0.3550 -0.4150 -0.8377
5.4437 11.5676 -19.9567 0.6423 -0.7514 -0.1512
-15.3492 12.1705 -1.6976 0.0527 -0.6625 0.7472
1.3304 17.3519 -5.6884 0.0788 -0.9969 0.0058
17.0877 11.0839 -5.9195 0.0529 -0.6733 -0.7374
21.2257 -3.9463 -1.7370 -0.0145 0.1782 -0.9839
15.0000 6.0000 -20.0000 0.6361 -0.4563 -0.6071
-14.0000 7.0000 -15.0000 0.5893 -0.4422 0.7161
3.0000 9.0000 -23.0000 0.7897 -0.6195 -0.0352
-13.0000 3.0000 -17.0000 0.6900 -0.2308 0.6658
13.0000 3.0000 -24.0000 0.8208 -0.3058 -0.5095
-12.0000 -1.0000 -19.0000 0.7907 -0.0193 0.6155
10.0000 -2.0000 -25.0000 0.9118 -0.0275 -0.3814
22.0000 -1.0000 -7.0001 0.1591 -0.0131 -0.9935
7.0000 -10.0000 -21.0000 0.8355 0.4426 -0.2787
-13.0000 -8.0000 -15.0000 0.6966 0.3920 0.6288
-3.0000 -18.0000 3.0000 0.0367 1.0223 0.0786
6.0000 -2.0000 24.0000 -0.9268 0.2205 -0.3641
-19.0000 0.0000 17.0001 -0.5466 0.1134 0.8183
-15.0000 5.0000 21.0001 -0.7566 -0.1516 0.6339
4.0000 5.0000 24.0000 -0.9689 -0.1664 -0.2526
-0.0000 14.0000 15.0000 -0.6742 -0.7060 -0.0127
11.0000 12.0000 11.0000 -0.5644 -0.6314 -0.5119

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.889
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  69.00   0.50    3.00    --    5.32  57.00   0.00  154
  2  ω    -67.00  64.00   0.50    3.00    --    5.32   0.00   0.00  262
  3  ω    -67.00  16.00   0.50    3.00    --    5.32 -37.00 150.00  166
  4  ω      4.00  36.00   0.50    3.00    --    5.32 -99.00 150.00   64
  5  ω    -21.00   4.00   0.50    3.00    --   -6.42 -99.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051842000
_diffrn_orient_matrix_UB_12      -0.0074983000
_diffrn_orient_matrix_UB_13      -0.0379450000
_diffrn_orient_matrix_UB_21      -0.0015573000
_diffrn_orient_matrix_UB_22      -0.0557136000
_diffrn_orient_matrix_UB_23      0.0049328000
_diffrn_orient_matrix_UB_31      -0.0461212000
_diffrn_orient_matrix_UB_32      0.0027492000
_diffrn_orient_matrix_UB_33      -0.0034113000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7147
_reflns_number_total             7972
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.065
_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)+(0.0486P)²+5.8279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C23(H23A,H23B), C37(H37A,H37B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.32935(2) 0.63562(2) 0.47401(2) 0.01001(8) Uani 1 1 d . . . . .
P1 P 0.42377(3) 0.77728(4) 0.47452(3) 0.01141(11) Uani 1 1 d . . . . .
P2 P 0.19128(3) 0.56377(4) 0.46812(3) 0.01083(11) Uani 1 1 d . . . . .
O1 O 0.39805(11) 0.58242(14) 0.63004(8) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.42750(10) 0.44720(12) 0.44333(8) 0.0177(3) Uani 1 1 d . . . . .
O3 O 0.28816(11) 0.65835(13) 0.31318(8) 0.0192(3) Uani 1 1 d . . . . .
O4 O 0.26733(9) 0.76193(12) 0.51077(8) 0.0134(3) Uani 1 1 d . . . . .
C1 C 0.37075(13) 0.60452(17) 0.57136(12) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.38898(13) 0.52194(17) 0.45476(11) 0.0135(4) Uani 1 1 d . . . . .
C3 C 0.30034(13) 0.65478(16) 0.37522(12) 0.0136(4) Uani 1 1 d . . . . .
C4 C 0.50777(13) 0.77680(17) 0.41847(11) 0.0140(4) Uani 1 1 d . . . . .
C5 C 0.53764(15) 0.68132(18) 0.39534(12) 0.0199(4) Uani 1 1 d . . . . .
H5 H 0.511504 0.616343 0.405425 0.024 Uiso 1 1 calc R . . . .
C6 C 0.60626(17) 0.6812(2) 0.35719(14) 0.0275(5) Uani 1 1 d . . . . .
H6 H 0.627435 0.615807 0.342309 0.033 Uiso 1 1 calc R . . . .
C7 C 0.64348(15) 0.7753(2) 0.34098(13) 0.0249(5) Uani 1 1 d . . . . .
H7 H 0.689545 0.774546 0.314462 0.030 Uiso 1 1 calc R . . . .
C8 C 0.61373(15) 0.87036(19) 0.36331(13) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.639037 0.935205 0.351893 0.026 Uiso 1 1 calc R . . . .
C9 C 0.54680(14) 0.87125(18) 0.40249(12) 0.0186(4) Uani 1 1 d . . . . .
H9 H 0.527366 0.936837 0.418587 0.022 Uiso 1 1 calc R . . . .
C10 C 0.48811(13) 0.81487(16) 0.56313(11) 0.0136(4) Uani 1 1 d . . . . .
C11 C 0.57955(14) 0.80724(17) 0.57894(12) 0.0160(4) Uani 1 1 d . . . . .
H11 H 0.609875 0.782568 0.542959 0.019 Uiso 1 1 calc R . . . .
C12 C 0.62621(14) 0.83552(18) 0.64687(12) 0.0198(4) Uani 1 1 d . . . . .
H12 H 0.688246 0.830038 0.656995 0.024 Uiso 1 1 calc R . . . .
C13 C 0.58318(16) 0.87156(18) 0.69988(12) 0.0216(5) Uani 1 1 d . . . . .
H13 H 0.615450 0.891940 0.746010 0.026 Uiso 1 1 calc R . . . .
C14 C 0.49228(16) 0.8777(2) 0.68514(12) 0.0225(5) Uani 1 1 d . . . . .
H14 H 0.462407 0.901793 0.721581 0.027 Uiso 1 1 calc R . . . .
C15 C 0.44474(15) 0.84898(18) 0.61750(12) 0.0188(4) Uani 1 1 d . . . . .
H15 H 0.382607 0.852521 0.608188 0.023 Uiso 1 1 calc R . . . .
C16 C 0.35898(13) 0.90125(17) 0.44479(12) 0.0169(4) Uani 1 1 d . . . . .
H16A H 0.361894 0.948822 0.487049 0.020 Uiso 1 1 calc R . . . .
H16B H 0.386102 0.938772 0.408521 0.020 Uiso 1 1 calc R . . . .
C17 C 0.26457(13) 0.87903(16) 0.41257(11) 0.0135(4) Uani 1 1 d . . . . .
C18 C 0.21990(14) 0.91854(17) 0.34646(11) 0.0154(4) Uani 1 1 d . . . . .
H18 H 0.247770 0.968938 0.320988 0.019 Uiso 1 1 calc R . . . .
C19 C 0.13450(14) 0.88511(17) 0.31695(11) 0.0162(4) Uani 1 1 d . . . . .
C20 C 0.09568(13) 0.80781(17) 0.35352(11) 0.0150(4) Uani 1 1 d . . . . .
H20 H 0.038759 0.782660 0.332940 0.018 Uiso 1 1 calc R . . . .
C21 C 0.13891(13) 0.76684(16) 0.41970(11) 0.0134(4) Uani 1 1 d . . . . .
C22 C 0.22254(13) 0.80553(16) 0.44995(11) 0.0123(4) Uani 1 1 d . . . . .
C23 C 0.10929(13) 0.67432(17) 0.45907(12) 0.0147(4) Uani 1 1 d . . . . .
H23A H 0.051996 0.648706 0.432216 0.018 Uiso 1 1 calc R . . . .
H23B H 0.101718 0.697210 0.507798 0.018 Uiso 1 1 calc R . . . .
C24 C 0.17206(13) 0.49321(17) 0.54852(11) 0.0140(4) Uani 1 1 d . . . . .
C25 C 0.18645(14) 0.5471(2) 0.61480(12) 0.0197(4) Uani 1 1 d . . . . .
H25 H 0.201495 0.620237 0.616614 0.024 Uiso 1 1 calc R . . . .
C26 C 0.17877(16) 0.4939(2) 0.67800(12) 0.0261(5) Uani 1 1 d . . . . .
H26 H 0.188659 0.530824 0.722861 0.031 Uiso 1 1 calc R . . . .
C27 C 0.15680(16) 0.3875(2) 0.67578(14) 0.0280(6) Uani 1 1 d . . . . .
H27 H 0.151824 0.351408 0.719105 0.034 Uiso 1 1 calc R . . . .
C28 C 0.14205(15) 0.3336(2) 0.61053(14) 0.0257(5) Uani 1 1 d . . . . .
H28 H 0.126603 0.260596 0.609102 0.031 Uiso 1 1 calc R . . . .
C29 C 0.14978(14) 0.38596(18) 0.54692(12) 0.0189(4) Uani 1 1 d . . . . .
H29 H 0.139828 0.348491 0.502271 0.023 Uiso 1 1 calc R . . . .
C30 C 0.14679(13) 0.47241(17) 0.39466(11) 0.0138(4) Uani 1 1 d . . . . .
C31 C 0.20251(14) 0.42119(17) 0.35614(11) 0.0160(4) Uani 1 1 d . . . . .
H31 H 0.263550 0.435568 0.367408 0.019 Uiso 1 1 calc R . . . .
C32 C 0.17004(15) 0.34914(18) 0.30131(12) 0.0191(4) Uani 1 1 d . . . . .
H32 H 0.208819 0.315306 0.275224 0.023 Uiso 1 1 calc R . . . .
C33 C 0.08120(16) 0.3268(2) 0.28480(12) 0.0226(5) Uani 1 1 d . . . . .
H33 H 0.058901 0.277880 0.247344 0.027 Uiso 1 1 calc R . . . .
C34 C 0.02488(15) 0.3764(2) 0.32340(13) 0.0245(5) Uani 1 1 d . . . . .
H34 H -0.035920 0.360561 0.312646 0.029 Uiso 1 1 calc R . . . .
C35 C 0.05702(14) 0.44903(19) 0.37754(12) 0.0202(5) Uani 1 1 d . . . . .
H35 H 0.017927 0.483129 0.403202 0.024 Uiso 1 1 calc R . . . .
C36 C 0.08699(15) 0.9295(2) 0.24553(12) 0.0237(5) Uani 1 1 d . . . . .
H36A H 0.124657 0.981018 0.227362 0.036 Uiso 1 1 calc GR . . . .
H36B H 0.033057 0.964624 0.252448 0.036 Uiso 1 1 calc GR . . . .
H36C H 0.072426 0.871692 0.210447 0.036 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.30374(4) 0.36002(6) 0.87110(4) 0.03571(16) Uani 1 1 d . . . . .
Cl2 Cl 0.37132(7) 0.55905(7) 0.82759(5) 0.0618(3) Uani 1 1 d . . . . .
C37 C 0.3646(2) 0.4217(3) 0.81299(16) 0.0385(7) Uani 1 1 d . . . . .
H37A H 0.424294 0.391221 0.821372 0.046 Uiso 1 1 calc R . . . .
H37B H 0.336437 0.407472 0.762040 0.046 Uiso 1 1 calc R . . . .
Cl3 Cl 0.97278(4) 0.86172(6) 0.53048(5) 0.03851(17) Uani 1 1 d . . . . .
Cl4 Cl 0.78348(5) 0.87304(7) 0.51459(6) 0.0553(3) Uani 1 1 d . . . . .
C38 C 0.88120(18) 0.9426(3) 0.53367(19) 0.0397(7) Uani 1 1 d . . . . .
H38A H 0.887848 0.974475 0.582507 0.048 Uiso 1 1 calc R . . . .
H38B H 0.879267 1.001096 0.498287 0.048 Uiso 1 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
Mn P1 2.3118(6) . ?
Mn P2 2.3153(6) . ?
Mn O4 2.0507(14) . ?
Mn C1 1.862(2) . ?
Mn C2 1.783(2) . ?
Mn C3 1.842(2) . ?
P1 C4 1.833(2) . ?
P1 C10 1.833(2) . ?
P1 C16 1.885(2) . ?
P2 C23 1.875(2) . ?
P2 C24 1.829(2) . ?
P2 C30 1.829(2) . ?
O1 C1 1.138(3) . ?
O2 C2 1.159(3) . ?
O3 C3 1.147(3) . ?
O4 C22 1.337(2) . ?
C4 C5 1.390(3) . ?
C4 C9 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C10 C15 1.399(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.400(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(3) . ?
C19 C20 1.396(3) . ?
C19 C36 1.510(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C21 C22 1.403(3) . ?
C21 C23 1.502(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.400(3) . ?
C24 C29 1.395(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 C35 1.403(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl1 C37 1.760(3) . ?
Cl2 C37 1.753(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
Cl3 C38 1.763(3) . ?
Cl4 C38 1.732(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
P1 Mn P2 152.38(2) . . ?
O4 Mn P1 74.91(4) . . ?
O4 Mn P2 79.99(4) . . ?
C1 Mn P1 93.46(7) . . ?
C1 Mn P2 96.05(6) . . ?
C1 Mn O4 85.83(8) . . ?
C2 Mn P1 105.42(7) . . ?
C2 Mn P2 101.02(7) . . ?
C2 Mn O4 172.18(8) . . ?
C2 Mn C1 86.35(9) . . ?
C2 Mn C3 86.30(9) . . ?
C3 Mn P1 86.21(6) . . ?
C3 Mn P2 87.69(6) . . ?
C3 Mn O4 101.51(7) . . ?
C3 Mn C1 172.27(9) . . ?
C4 P1 Mn 121.29(7) . . ?
C4 P1 C10 101.51(9) . . ?
C4 P1 C16 103.44(10) . . ?
C10 P1 Mn 115.98(7) . . ?
C10 P1 C16 102.83(10) . . ?
C16 P1 Mn 109.63(7) . . ?
C23 P2 Mn 108.84(7) . . ?
C24 P2 Mn 116.76(7) . . ?
C24 P2 C23 102.62(9) . . ?
C30 P2 Mn 119.62(7) . . ?
C30 P2 C23 104.37(9) . . ?
C30 P2 C24 102.73(10) . . ?
C22 O4 Mn 103.40(12) . . ?
O1 C1 Mn 177.3(2) . . ?
O2 C2 Mn 178.81(19) . . ?
O3 C3 Mn 172.94(18) . . ?
C5 C4 P1 120.17(16) . . ?
C5 C4 C9 119.00(19) . . ?
C9 C4 P1 120.69(16) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C11 C10 P1 121.94(16) . . ?
C15 C10 P1 119.27(16) . . ?
C15 C10 C11 118.76(19) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
P1 C16 H16A 109.0 . . ?
P1 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 P1 112.97(15) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C18 C17 C16 124.92(19) . . ?
C18 C17 C22 118.95(19) . . ?
C22 C17 C16 115.87(18) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C36 120.3(2) . . ?
C20 C19 C18 118.83(19) . . ?
C20 C19 C36 120.9(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.24(19) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 118.83(19) . . ?
C20 C21 C23 125.96(19) . . ?
C22 C21 C23 114.80(18) . . ?
O4 C22 C17 119.03(18) . . ?
O4 C22 C21 119.52(18) . . ?
C17 C22 C21 120.90(19) . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
C21 C23 P2 110.68(14) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 P2 118.53(17) . . ?
C29 C24 P2 122.24(17) . . ?
C29 C24 C25 119.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C31 C30 P2 120.17(16) . . ?
C31 C30 C35 118.47(19) . . ?
C35 C30 P2 121.31(16) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.5(2) . . ?
C34 C35 H35 119.7 . . ?
C19 C36 H36A 109.5 . . ?
C19 C36 H36B 109.5 . . ?
C19 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1 C37 H37A 109.4 . . ?
Cl1 C37 H37B 109.4 . . ?
Cl2 C37 Cl1 111.22(17) . . ?
Cl2 C37 H37A 109.4 . . ?
Cl2 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
Cl3 C38 H38A 109.1 . . ?
Cl3 C38 H38B 109.1 . . ?
Cl4 C38 Cl3 112.57(17) . . ?
Cl4 C38 H38A 109.1 . . ?
Cl4 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?

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
Mn P1 C4 C5 -23.0(2) . . . . ?
Mn P1 C4 C9 161.28(15) . . . . ?
Mn P1 C10 C11 116.10(17) . . . . ?
Mn P1 C10 C15 -61.79(19) . . . . ?
Mn P1 C16 C17 -12.19(18) . . . . ?
Mn P2 C23 C21 30.16(16) . . . . ?
Mn P2 C24 C25 56.43(18) . . . . ?
Mn P2 C24 C29 -118.89(16) . . . . ?
Mn P2 C30 C31 19.5(2) . . . . ?
Mn P2 C30 C35 -163.02(16) . . . . ?
Mn O4 C22 C17 -85.63(18) . . . . ?
Mn O4 C22 C21 85.92(18) . . . . ?
P1 C4 C5 C6 -175.25(19) . . . . ?
P1 C4 C9 C8 176.52(17) . . . . ?
P1 C10 C11 C12 -179.42(17) . . . . ?
P1 C10 C15 C14 179.91(18) . . . . ?
P1 C16 C17 C18 -129.79(19) . . . . ?
P1 C16 C17 C22 44.3(2) . . . . ?
P2 C24 C25 C26 -175.28(17) . . . . ?
P2 C24 C29 C28 175.27(17) . . . . ?
P2 C30 C31 C32 178.25(17) . . . . ?
P2 C30 C35 C34 -177.56(19) . . . . ?
C4 P1 C10 C11 -17.4(2) . . . . ?
C4 P1 C10 C15 164.67(18) . . . . ?
C4 P1 C16 C17 118.52(16) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C4 -1.3(3) . . . . ?
C9 C4 C5 C6 0.5(3) . . . . ?
C10 P1 C4 C5 107.27(18) . . . . ?
C10 P1 C4 C9 -68.40(19) . . . . ?
C10 P1 C16 C17 -136.12(16) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C10 C15 C14 2.0(3) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C10 -0.9(4) . . . . ?
C15 C10 C11 C12 -1.5(3) . . . . ?
C16 P1 C4 C5 -146.37(18) . . . . ?
C16 P1 C4 C9 37.96(19) . . . . ?
C16 P1 C10 C11 -124.28(18) . . . . ?
C16 P1 C10 C15 57.83(19) . . . . ?
C16 C17 C18 C19 173.4(2) . . . . ?
C16 C17 C22 O4 0.8(3) . . . . ?
C16 C17 C22 C21 -170.57(18) . . . . ?
C17 C18 C19 C20 -2.6(3) . . . . ?
C17 C18 C19 C36 179.5(2) . . . . ?
C18 C17 C22 O4 175.34(18) . . . . ?
C18 C17 C22 C21 3.9(3) . . . . ?
C18 C19 C20 C21 2.5(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C23 -171.5(2) . . . . ?
C20 C21 C22 O4 -175.38(18) . . . . ?
C20 C21 C22 C17 -4.0(3) . . . . ?
C20 C21 C23 P2 117.6(2) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
C22 C21 C23 P2 -54.9(2) . . . . ?
C23 P2 C24 C25 -62.49(18) . . . . ?
C23 P2 C24 C29 122.19(18) . . . . ?
C23 P2 C30 C31 141.40(17) . . . . ?
C23 P2 C30 C35 -41.1(2) . . . . ?
C23 C21 C22 O4 -2.3(3) . . . . ?
C23 C21 C22 C17 169.08(18) . . . . ?
C24 P2 C23 C21 154.49(15) . . . . ?
C24 P2 C30 C31 -111.79(18) . . . . ?
C24 P2 C30 C35 65.7(2) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C24 C29 C28 0.0(3) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C24 -0.3(3) . . . . ?
C29 C24 C25 C26 0.2(3) . . . . ?
C30 P2 C23 C21 -98.62(16) . . . . ?
C30 P2 C24 C25 -170.63(16) . . . . ?
C30 P2 C24 C29 14.06(19) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C31 C30 C35 C34 0.0(3) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 0.8(4) . . . . ?
C33 C34 C35 C30 -0.7(4) . . . . ?
C35 C30 C31 C32 0.7(3) . . . . ?
C36 C19 C20 C21 -179.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.236
_oxdiff_exptl_absorpt_empirical_full_min 0.923
####################################################################### 
# 
# 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_rlacy18_abs
_database_code_depnum_ccdc_archive 'CCDC 1847485'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT411_rlacy18_abs         
;
PROBLEM: Short Inter H...H Contact  H3B_5    ..H47              1.81 Ang.  
RESPONSE: This alert arises from treatment of a nearby disordered THF molecule.
;
# end Validation Reply Form

_audit_creation_date             2018-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C72 H59 Mn2 O8 P4), 2(C F3 O3 S), 13(C4 H8 O)'
_chemical_formula_sum            'C198 H222 F6 Mn4 O35 P8 S2'
_chemical_formula_weight         3807.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         C97H58F3Mn2O17P4S
_chemical_oxdiff_usercomment     'Crystallized from THF'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   28.1073(2)
_cell_length_b                   15.52110(10)
_cell_length_c                   43.2805(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.9700(10)
_cell_angle_gamma                90
_cell_volume                     18779.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54931
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4740
_cell_measurement_theta_min      3.0190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.641
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -9 14 0.0645
13 -6 -9 0.0966
-5 0 -26 0.0616
2 -3 -27 0.0575
18 0 -2 0.0690
8 8 -13 0.0840
-3 9 -13 0.0820
14 5 10 0.0631
0 10 3 0.0761
-11 8 -4 0.0911
-16 1 -10 0.0882
13 -1 18 0.0553
-1 7 20 0.0658
-7 8 13 0.0774
0 1 28 0.0372
11 -4 17 0.0598
-14 6 10 0.0869
2 -5 24 0.0480
-14 0 20 0.0702
-18 1 -1 0.0879
-2 -7 -19 0.0641
14 1 -20 0.0770
3 5 -25 0.0738
-5 6 -20 0.0804

_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.102
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.7347 -8.7855 13.7134 0.1922 0.8011 0.5668
13.2691 -6.4270 -9.1632 -0.5727 0.0147 0.8197
-5.0000 -0.0000 -26.0000 -0.8402 0.0388 -0.5359
2.0000 -3.0000 -27.0000 -1.0025 0.0350 -0.0780
18.0000 0.0000 -1.9999 -0.1584 -0.6020 0.7662
8.0000 8.0000 -12.9999 -0.2249 -0.9432 -0.2404
-3.0000 9.0000 -13.0000 -0.1377 -0.6584 -0.7777
14.0000 5.0000 10.0001 0.4171 -0.7980 0.4655
-0.0000 10.0000 3.0000 0.4109 -0.7568 -0.5055
-11.0000 8.0000 -4.0000 0.1717 -0.2744 -0.9654
-16.0000 1.0000 -10.0001 -0.2203 0.4010 -0.8786
13.0000 -1.0000 18.0000 0.5019 -0.2636 0.8441
-1.0000 7.0000 20.0000 0.8887 -0.4103 -0.1800
-7.0000 8.0000 13.0000 0.7174 -0.3238 -0.5829
-0.0000 1.0000 28.0000 0.9634 0.0583 0.2864
11.0000 -4.0000 17.0000 0.3855 0.0288 0.9067
-14.0000 6.0000 9.9999 0.5910 0.0463 -0.8184
2.0000 -5.0000 24.0000 0.6334 0.4359 0.6508
-14.0000 -0.0000 19.9999 0.7373 0.5575 -0.3716
-18.0000 1.0000 -1.0001 0.0896 0.5104 -0.8569
-2.0000 -7.0000 -19.0000 -0.8401 0.5139 0.0604
14.0000 1.0000 -19.9999 -0.7062 -0.6346 0.3174
3.0000 5.0000 -24.9999 -0.6922 -0.6053 -0.4434
-5.0000 6.0000 -20.0000 -0.4538 -0.3950 -0.7881

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            109043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00   9.00   0.50    2.51    --  -48.30  97.00-117.00  130
  2  ω    -73.00 -48.00   0.50   10.02    --  -86.25  97.00-117.00   50
  3  ω    -67.00 -18.00   0.50   10.02    --  -86.25  30.00  90.00   98
  4  ω   -117.00 -72.00   0.50    2.51    --  -48.30-125.00  30.00   90
  5  ω   -117.00 -71.00   0.50    2.51    --  -48.30-125.00 -60.00   92
  6  ω   -108.00 -72.00   0.50    2.51    --  -48.30-125.00-150.00   72
  7  ω   -101.00 -76.00   0.50    2.51    --  -48.30-125.00-180.00   50
  8  ω     43.00  81.00   0.50    2.51    --   48.30-125.00-120.00   76
  9  ω     38.00 109.00   0.50   10.02    --  107.75 -94.00-120.00  142
 10  ω     87.00 113.00   0.50   10.02    --  107.75 -61.00 -90.00   52
 11  ω     84.00 109.00   0.50   10.02    --  107.75 -94.00 -30.00   50
 12  ω     97.00 122.00   0.50   10.02    --  107.75 -61.00   0.00   50
 13  ω     89.00 116.00   0.50   10.02    --  107.75 -15.00  60.00   54
 14  ω    106.00 132.00   0.50   10.02    --  107.75  15.00  90.00   52
 15  ω    118.00 144.00   0.50   10.02    --  107.75  15.00  60.00   52
 16  ω    151.00 178.00   0.50   10.02    --  107.75  15.00  60.00   54
 17  ω    142.00 171.00   0.50   10.02    --  107.75  45.00 120.00   58
 18  ω    144.00 174.00   0.50   10.02    --  107.75 125.00  60.00   60
 19  ω    107.00 132.00   0.50   10.02    --  107.75  45.00 120.00   50
 20  ω    100.00 127.00   0.50   10.02    --  107.75  30.00   0.00   54
 21  ω    130.00 156.00   0.50   10.02    --  107.75  30.00 -60.00   52
 22  ω    115.00 142.00   0.50   10.02    --  107.75  97.00-117.00   54
 23  ω    133.00 160.00   0.50   10.02    --  107.75  15.00-150.00   54
 24  ω    149.00 176.00   0.50   10.02    --  107.75  15.00-180.00   54
 25  ω     98.00 125.00   0.50   10.02    --  107.75  15.00-180.00   54
 26  ω     46.00  73.00   0.50   10.02    --  107.75 -24.00-165.94   54
 27  ω     53.00  79.00   0.50   10.02    --  107.75 -56.00-157.26   52
 28  ω     37.00  76.00   0.50   10.02    --  107.75 -45.00-150.00   78
 29  ω     45.00  71.00   0.50   10.02    --  107.75 -15.00-180.00   52
 30  ω     36.00  69.00   0.50   10.02    --  107.75 -30.00-120.00   66
 31  ω     38.00  63.00   0.50   10.02    --  107.75 -61.00 -90.00   50
 32  ω     35.00  61.00   0.50   10.02    --  107.75 -30.00 -30.00   52
 33  ω     39.00  75.00   0.50   10.02    --  107.75 -61.00   0.00   72
 34  ω     64.00  90.00   0.50   10.02    --  107.75 -94.00 -60.00   52
 35  ω     66.00  92.00   0.50   10.02    --  107.75 -94.00 -90.00   52
 36  ω     63.00  97.00   0.50   10.02    --  107.75-125.00 -30.00   68
 37  ω     68.00  94.00   0.50   10.02    --  107.75-125.00   0.00   52
 38  ω     39.00  75.00   0.50   10.02    --  107.75 -94.00 -30.00   72
 39  ω     37.00  76.00   0.50   10.02    --  107.75 -45.00 -60.00   78
 40  ω     37.00  62.00   0.50   10.02    --  107.75 -94.00 -60.00   50
 41  ω     37.00  69.00   0.50   10.02    --  107.75 -30.00 -60.00   64
 42  ω     36.00  62.00   0.50   10.02    --  107.75 -30.00  30.00   52
 43  ω     35.00  66.00   0.50   10.02    --  107.75 -15.00  60.00   62
 44  ω     42.00  69.00   0.50   10.02    --  107.75 -45.00  60.00   54
 45  ω     42.00  68.00   0.50   10.02    --  107.75 -45.00 120.00   52
 46  ω     39.00  67.00   0.50   10.02    --  107.75 -30.00 150.00   56
 47  ω     46.00  76.00   0.50   10.02    --  107.75 -45.00 150.00   60
 48  ω     48.00  73.00   0.50   10.02    --  107.75 -97.00 134.00   50
 49  ω     42.00 106.00   0.50   10.02    --  107.75 -94.00 150.00  128
 50  ω     70.00 114.00   0.50   10.02    --  107.75-125.00 120.00   88
 51  ω     36.00  61.00   0.50   10.02    --  107.75 -30.00 120.00   50
 52  ω     -6.00  20.00   0.50    2.51    --   48.30 -97.00 134.00   52
 53  ω     24.00  50.00   0.50    2.51    --   48.30 -97.00 134.00   52
 54  ω     57.00  83.00   0.50   10.02    --  107.75-125.00-150.00   52
 55  ω   -144.00-119.00   0.50   10.02    --  -86.25 -97.00 134.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051006000
_diffrn_orient_matrix_UB_12      0.0310992000
_diffrn_orient_matrix_UB_13      0.0332965000
_diffrn_orient_matrix_UB_21      -0.0329095000
_diffrn_orient_matrix_UB_22      -0.0771356000
_diffrn_orient_matrix_UB_23      0.0048370000
_diffrn_orient_matrix_UB_31      0.0439194000
_diffrn_orient_matrix_UB_32      -0.0542024000
_diffrn_orient_matrix_UB_33      0.0121647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16201
_reflns_number_total             17815
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         17815
_refine_ls_number_restraints     572
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²+42.3627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5
 0.84 with sigma of 0.02
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C4_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-C4_3
 C1_4-C2_4 \\sim C2_4-C3_4 \\sim C3_4-C4_4
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-C4_5
 C1_6-C2_6 \\sim C2_6-C3_6 \\sim C3_6-C4_6
 C1_7-C2_7 \\sim C2_7-C3_7 \\sim C3_7-C4_7
 C1_8-C2_8 \\sim C2_8-C3_8 \\sim C3_8-C4_8
 with sigma of 0.02
 O1_1-C1_1 \\sim O1_1-C4_1
 O1_2-C1_2 \\sim O1_2-C4_2
 O1_3-C1_3 \\sim O1_3-C4_3
 O1_4-C1_4 \\sim O1_4-C4_4
 O1_5-C1_5 \\sim O1_5-C4_5
 O1_6-C1_6 \\sim O1_6-C4_6
 O1_7-C1_7 \\sim O1_7-C4_7
 O1_8-C1_8 \\sim O1_8-C4_8
 with sigma of 0.02
 O1_1-C2_1 \\sim O1_1-C3_1
 O1_2-C2_2 \\sim O1_2-C3_2
 O1_3-C2_3 \\sim O1_3-C3_3
 O1_4-C2_4 \\sim O1_4-C3_4
 O1_5-C2_5 \\sim O1_5-C3_5
 O1_6-C2_6 \\sim O1_6-C3_6
 O1_7-C2_7 \\sim O1_7-C3_7
 O1_8-C2_8 \\sim O1_8-C3_8
 with sigma of 0.04
 C2_1-C4_1 \\sim C1_1-C3_1
 C2_2-C4_2 \\sim C1_2-C3_2
 C2_3-C4_3 \\sim C1_3-C3_3
 C2_4-C4_4 \\sim C1_4-C3_4
 C2_5-C4_5 \\sim C1_5-C3_5
 C2_6-C4_6 \\sim C1_6-C3_6
 C2_7-C4_7 \\sim C1_7-C3_7
 C2_8-C4_8 \\sim C1_8-C3_8
 with sigma of 0.04
 C4_3-C3_3 \\sim C4_3-C3A_3 \\sim C3_3-C2_3 \\sim C3A_3-C2_3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1_1 \\sim C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim O1_2 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim O1_3 \\sim C1_3 \\sim C2_3 \\sim C3_3 \\sim
C4_3 \\sim O1_4 \\sim C1_4 \\sim C2_4 \\sim C3_4 \\sim C4_4 \\sim O1_5 \\sim
C1_5 \\sim C2_5 \\sim C3_5 \\sim C4_5 \\sim O1_6 \\sim C1_6 \\sim C2_6 \\sim
C3_6 \\sim C4_6 \\sim O1_7 \\sim C1_7 \\sim C2_7 \\sim C3_7 \\sim C4_7 \\sim
O1_8 \\sim C1_8 \\sim C2_8 \\sim C3_8 \\sim C4_8: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(O1_1) = Uanis(O1_8)
Uanis(C1_1) = Uanis(C1_8) = Uanis(C4_8) = Uanis(C1_6) = Uanis(C4_6)
Uanis(C2_1) = Uanis(C2_8) = Uanis(C3_8) = Uanis(C2_6) = Uanis(C3_6)
4. Rigid body (RIGU) restrains
 O1_1, C1_1, C2_1, C3_1, C4_1
 O1_2, C1_2, C2_2, C3_2, C4_2
 O1_3, C1_3, C2_3, C3_3, C4_3
 O1_4, C1_4, C2_4, C3_4, C4_4
 O1_5, C1_5, C2_5, C3_5, C4_5
 O1_6, C1_6, C2_6, C3_6, C4_6
 O1_7, C1_7, C2_7, C3_7, C4_7
 O1_8, C1_8, C2_8, C3_8, C4_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1_6, C1_6, C2_6, C3_6, C4_6} sigma for 1-2: 0.02, 1-3: 0.02
as
{O1_5, C1_5, C2_5, C3_5, C4_5}
{O1_2, C1_2, C2_2, C3_2, C4_2} sigma for 1-2: 0.02, 1-3: 0.02
as
{O1_8, C1_8, C2_8, C3_8, C4_8}
6. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H4BC)=Sof(H4BD)=1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(2)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
 Fixed Sof: O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C24(H24A,H24B), C49(H49A,H49B), C57(H57A,H57B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2BC,H2BD), C2(H2AA,H2AB), C3(H3A,H3B), C3A(H3AA,
 H3AB), C4(H4BC,H4BD), C4(H4AA,H4AB), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C51(H51), C53(H53), C59(H59), C60(H60), C61(H61), C62(H62),
 C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69)
7.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.52410(2) 0.47805(3) 0.40990(2) 0.02235(12) Uani 1 1 d . . . . .
Mn2 Mn 0.64649(2) 0.46795(3) 0.30743(2) 0.02314(12) Uani 1 1 d . . . . .
P1 P 0.47586(2) 0.59497(4) 0.39736(2) 0.02382(15) Uani 1 1 d . . . . .
P2 P 0.57845(2) 0.36946(4) 0.42386(2) 0.02332(15) Uani 1 1 d . . . . .
P3 P 0.59286(2) 0.35552(4) 0.29787(2) 0.02509(15) Uani 1 1 d . . . . .
P4 P 0.69412(2) 0.58721(4) 0.31640(2) 0.02411(15) Uani 1 1 d . . . . .
O1 O 0.48446(8) 0.46105(15) 0.46987(5) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.45413(8) 0.34911(14) 0.38051(5) 0.0355(5) Uani 1 1 d . . . . .
O3 O 0.59767(7) 0.61214(14) 0.43159(5) 0.0344(5) Uani 1 1 d . . . . .
O4 O 0.54653(7) 0.48884(13) 0.36564(4) 0.0256(4) Uani 1 1 d . . . . .
O5 O 0.62683(7) 0.48234(13) 0.35238(4) 0.0253(4) Uani 1 1 d D . . . .
H5 H 0.5979(8) 0.486(2) 0.3579(8) 0.030 Uiso 1 1 d DR . . . .
O6 O 0.57207(8) 0.59822(14) 0.28502(5) 0.0379(5) Uani 1 1 d . . . . .
O7 O 0.71889(7) 0.34502(14) 0.33783(5) 0.0354(5) Uani 1 1 d . . . . .
O8 O 0.68136(9) 0.44311(17) 0.24645(5) 0.0430(5) Uani 1 1 d . . . . .
C1 C 0.50077(10) 0.46862(18) 0.44664(7) 0.0282(6) Uani 1 1 d . . . . .
C2 C 0.48000(10) 0.39832(18) 0.39213(6) 0.0273(6) Uani 1 1 d . . . . .
C3 C 0.57053(10) 0.56034(18) 0.42366(6) 0.0271(6) Uani 1 1 d . . . . .
C4 C 0.48367(10) 0.68471(19) 0.42469(7) 0.0291(6) Uani 1 1 d . . . . .
C5 C 0.50820(12) 0.7593(2) 0.41846(8) 0.0368(7) Uani 1 1 d . . . . .
H5A H 0.520797 0.766043 0.399063 0.044 Uiso 1 1 calc R . . . .
C6 C 0.51433(13) 0.8247(2) 0.44084(9) 0.0459(8) Uani 1 1 d . . . . .
H6 H 0.530965 0.875889 0.436538 0.055 Uiso 1 1 calc R . . . .
C7 C 0.49639(13) 0.8152(2) 0.46898(9) 0.0466(8) Uani 1 1 d . . . . .
H7 H 0.500737 0.859577 0.484112 0.056 Uiso 1 1 calc R . . . .
C8 C 0.47202(14) 0.7409(2) 0.47525(8) 0.0453(8) Uani 1 1 d . . . . .
H8 H 0.459578 0.734352 0.494700 0.054 Uiso 1 1 calc R . . . .
C9 C 0.46566(12) 0.6757(2) 0.45317(8) 0.0381(7) Uani 1 1 d . . . . .
H9 H 0.448892 0.624813 0.457596 0.046 Uiso 1 1 calc R . . . .
C10 C 0.41087(10) 0.58368(18) 0.39294(6) 0.0267(5) Uani 1 1 d . . . . .
C11 C 0.38224(11) 0.6499(2) 0.37937(8) 0.0363(7) Uani 1 1 d . . . . .
H11 H 0.396856 0.699776 0.371817 0.044 Uiso 1 1 calc R . . . .
C12 C 0.33276(11) 0.6439(2) 0.37677(8) 0.0398(7) Uani 1 1 d . . . . .
H12 H 0.313754 0.689251 0.367353 0.048 Uiso 1 1 calc R . . . .
C13 C 0.31107(10) 0.5720(2) 0.38785(7) 0.0330(6) Uani 1 1 d . . . . .
H13 H 0.277187 0.567152 0.385659 0.040 Uiso 1 1 calc R . . . .
C14 C 0.33888(10) 0.5072(2) 0.40213(7) 0.0321(6) Uani 1 1 d . . . . .
H14 H 0.324017 0.458356 0.410244 0.039 Uiso 1 1 calc R . . . .
C15 C 0.38865(10) 0.51281(19) 0.40473(7) 0.0284(6) Uani 1 1 d . . . . .
H15 H 0.407460 0.467885 0.414637 0.034 Uiso 1 1 calc R . . . .
C16 C 0.49138(10) 0.63927(17) 0.36035(6) 0.0264(5) Uani 1 1 d . . . . .
H16A H 0.470004 0.688271 0.354029 0.032 Uiso 1 1 calc R . . . .
H16B H 0.524709 0.660828 0.362925 0.032 Uiso 1 1 calc R . . . .
C17 C 0.48637(9) 0.57080(18) 0.33554(6) 0.0254(5) Uani 1 1 d . . . . .
C18 C 0.45560(9) 0.58031(19) 0.30843(7) 0.0273(6) Uani 1 1 d . . . . .
H18 H 0.436802 0.631101 0.305548 0.033 Uiso 1 1 calc R . . . .
C19 C 0.45167(10) 0.51736(19) 0.28544(7) 0.0278(6) Uani 1 1 d . . . . .
C20 C 0.47843(9) 0.44262(19) 0.29043(6) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.474853 0.397897 0.275384 0.033 Uiso 1 1 calc R . . . .
C21 C 0.51064(9) 0.43141(18) 0.31711(6) 0.0247(5) Uani 1 1 d . . . . .
C22 C 0.51445(9) 0.49680(18) 0.33942(6) 0.0237(5) Uani 1 1 d . . . . .
C23 C 0.41937(11) 0.5298(2) 0.25572(7) 0.0371(7) Uani 1 1 d . . . . .
H23A H 0.390880 0.493538 0.256084 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.436494 0.513512 0.238000 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.409726 0.590378 0.253754 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.54123(10) 0.35138(18) 0.32125(6) 0.0268(5) Uani 1 1 d . . . . .
H24A H 0.521412 0.300304 0.315016 0.032 Uiso 1 1 calc R . . . .
H24B H 0.553130 0.344920 0.343472 0.032 Uiso 1 1 calc R . . . .
C25 C 0.56129(10) 0.3485(2) 0.25872(7) 0.0297(6) Uani 1 1 d . . . . .
C26 C 0.53481(10) 0.2735(2) 0.25057(7) 0.0335(6) Uani 1 1 d . . . . .
H26 H 0.536865 0.225078 0.264084 0.040 Uiso 1 1 calc R . . . .
C27 C 0.50547(11) 0.2707(2) 0.22248(8) 0.0422(8) Uani 1 1 d . . . . .
H27 H 0.487522 0.220058 0.216998 0.051 Uiso 1 1 calc R . . . .
C28 C 0.50220(12) 0.3404(3) 0.20257(8) 0.0481(9) Uani 1 1 d . . . . .
H28 H 0.481820 0.338082 0.183652 0.058 Uiso 1 1 calc R . . . .
C29 C 0.52863(13) 0.4131(3) 0.21031(8) 0.0466(8) Uani 1 1 d . . . . .
H29 H 0.526729 0.460897 0.196518 0.056 Uiso 1 1 calc R . . . .
C30 C 0.55822(11) 0.4176(2) 0.23820(7) 0.0374(7) Uani 1 1 d . . . . .
H30 H 0.576395 0.468266 0.243206 0.045 Uiso 1 1 calc R . . . .
C31 C 0.61870(10) 0.24758(19) 0.30311(7) 0.0317(6) Uani 1 1 d . . . . .
C32 C 0.60411(12) 0.1879(2) 0.32417(8) 0.0388(7) Uani 1 1 d . . . . .
H32 H 0.580084 0.203199 0.337066 0.047 Uiso 1 1 calc R . . . .
C33 C 0.62450(14) 0.1053(2) 0.32656(9) 0.0462(8) Uani 1 1 d . . . . .
H33 H 0.614078 0.064746 0.340868 0.055 Uiso 1 1 calc R . . . .
C34 C 0.65949(13) 0.0832(2) 0.30820(9) 0.0470(9) Uani 1 1 d . . . . .
H34 H 0.673492 0.027493 0.309906 0.056 Uiso 1 1 calc R . . . .
C35 C 0.67455(12) 0.1422(2) 0.28708(9) 0.0473(9) Uani 1 1 d . . . . .
H35 H 0.698664 0.126504 0.274307 0.057 Uiso 1 1 calc R . . . .
C36 C 0.65450(11) 0.2238(2) 0.28461(8) 0.0400(7) Uani 1 1 d . . . . .
H36 H 0.665144 0.263893 0.270243 0.048 Uiso 1 1 calc R . . . .
C37 C 0.60655(10) 0.37156(19) 0.46418(6) 0.0272(6) Uani 1 1 d . . . . .
C38 C 0.63312(11) 0.3001(2) 0.47533(7) 0.0324(6) Uani 1 1 d . . . . .
H38 H 0.634951 0.250781 0.462502 0.039 Uiso 1 1 calc R . . . .
C39 C 0.65693(12) 0.3007(2) 0.50515(7) 0.0396(7) Uani 1 1 d . . . . .
H39 H 0.674872 0.251672 0.512576 0.048 Uiso 1 1 calc R . . . .
C40 C 0.65472(12) 0.3720(2) 0.52409(7) 0.0396(7) Uani 1 1 d . . . . .
H40 H 0.671450 0.372356 0.544329 0.048 Uiso 1 1 calc R . . . .
C41 C 0.62809(11) 0.4427(2) 0.51346(7) 0.0351(7) Uani 1 1 d . . . . .
H41 H 0.626116 0.491608 0.526461 0.042 Uiso 1 1 calc R . . . .
C42 C 0.60415(10) 0.44227(19) 0.48369(6) 0.0292(6) Uani 1 1 d . . . . .
H42 H 0.585825 0.491123 0.476556 0.035 Uiso 1 1 calc R . . . .
C43 C 0.55481(10) 0.25926(18) 0.42163(6) 0.0280(6) Uani 1 1 d . . . . .
C44 C 0.57627(11) 0.19233(19) 0.40687(7) 0.0346(6) Uani 1 1 d . . . . .
H44 H 0.603900 0.203365 0.396579 0.042 Uiso 1 1 calc R . . . .
C45 C 0.55759(13) 0.1090(2) 0.40703(8) 0.0433(8) Uani 1 1 d . . . . .
H45 H 0.572495 0.063763 0.396846 0.052 Uiso 1 1 calc R . . . .
C46 C 0.51756(13) 0.0923(2) 0.42193(9) 0.0449(8) Uani 1 1 d . . . . .
H46 H 0.504781 0.035639 0.421897 0.054 Uiso 1 1 calc R . . . .
C47 C 0.49588(13) 0.1586(2) 0.43703(9) 0.0435(8) Uani 1 1 d . . . . .
H47 H 0.468588 0.146911 0.447579 0.052 Uiso 1 1 calc R . . . .
C48 C 0.51414(11) 0.2418(2) 0.43670(7) 0.0354(6) Uani 1 1 d . . . . .
H48 H 0.498954 0.286985 0.446746 0.042 Uiso 1 1 calc R . . . .
C49 C 0.63216(10) 0.36083(18) 0.40237(6) 0.0261(5) Uani 1 1 d . . . . .
H49A H 0.652334 0.312794 0.411258 0.031 Uiso 1 1 calc R . . . .
H49B H 0.621747 0.346464 0.380419 0.031 Uiso 1 1 calc R . . . .
C50 C 0.66207(9) 0.44189(18) 0.40333(6) 0.0254(5) Uani 1 1 d . . . . .
C51 C 0.69410(10) 0.46175(19) 0.42946(6) 0.0274(6) Uani 1 1 d . . . . .
H51 H 0.697093 0.423226 0.446609 0.033 Uiso 1 1 calc R . . . .
C52 C 0.72151(10) 0.5364(2) 0.43081(6) 0.0292(6) Uani 1 1 d . . . . .
C53 C 0.71706(10) 0.59207(19) 0.40550(6) 0.0274(6) Uani 1 1 d . . . . .
H53 H 0.735792 0.643114 0.406214 0.033 Uiso 1 1 calc R . . . .
C54 C 0.68580(9) 0.57471(18) 0.37915(6) 0.0249(5) Uani 1 1 d . . . . .
C55 C 0.65839(9) 0.49898(18) 0.37816(6) 0.0239(5) Uani 1 1 d . . . . .
C56 C 0.75414(12) 0.5586(2) 0.45968(7) 0.0380(7) Uani 1 1 d . . . . .
H56A H 0.738813 0.602173 0.471694 0.057 Uiso 1 1 calc GR . . . .
H56B H 0.784424 0.581243 0.453728 0.057 Uiso 1 1 calc GR . . . .
H56C H 0.760344 0.506663 0.472351 0.057 Uiso 1 1 calc GR . . . .
C57 C 0.67910(10) 0.63683(18) 0.35255(6) 0.0260(5) Uani 1 1 d . . . . .
H57A H 0.699703 0.687866 0.357289 0.031 Uiso 1 1 calc R . . . .
H57B H 0.645423 0.656530 0.349853 0.031 Uiso 1 1 calc R . . . .
C58 C 0.68419(10) 0.67384(19) 0.28779(7) 0.0304(6) Uani 1 1 d . . . . .
C59 C 0.70053(11) 0.6637(2) 0.25859(7) 0.0387(7) Uani 1 1 d . . . . .
H59 H 0.717211 0.612784 0.254031 0.046 Uiso 1 1 calc R . . . .
C60 C 0.69253(13) 0.7275(3) 0.23627(8) 0.0466(8) Uani 1 1 d . . . . .
H60 H 0.703590 0.720240 0.216428 0.056 Uiso 1 1 calc R . . . .
C61 C 0.66836(14) 0.8018(3) 0.24299(8) 0.0502(9) Uani 1 1 d . . . . .
H61 H 0.662894 0.845697 0.227732 0.060 Uiso 1 1 calc R . . . .
C62 C 0.65225(15) 0.8122(2) 0.27168(9) 0.0512(9) Uani 1 1 d . . . . .
H62 H 0.635733 0.863426 0.276140 0.061 Uiso 1 1 calc R . . . .
C63 C 0.65991(13) 0.7486(2) 0.29422(8) 0.0428(8) Uani 1 1 d . . . . .
H63 H 0.648577 0.756148 0.313964 0.051 Uiso 1 1 calc R . . . .
C64 C 0.75919(10) 0.57595(19) 0.32069(6) 0.0276(6) Uani 1 1 d . . . . .
C65 C 0.78753(10) 0.6398(2) 0.33616(7) 0.0313(6) Uani 1 1 d . . . . .
H65 H 0.772955 0.688773 0.344378 0.038 Uiso 1 1 calc R . . . .
C66 C 0.83710(11) 0.6316(2) 0.33954(7) 0.0352(7) Uani 1 1 d . . . . .
H66 H 0.856199 0.675133 0.350089 0.042 Uiso 1 1 calc R . . . .
C67 C 0.85886(11) 0.5607(2) 0.32769(7) 0.0355(7) Uani 1 1 d . . . . .
H67 H 0.892700 0.555158 0.330305 0.043 Uiso 1 1 calc R . . . .
C68 C 0.83107(11) 0.4980(2) 0.31205(8) 0.0361(7) Uani 1 1 d . . . . .
H68 H 0.845920 0.449623 0.303661 0.043 Uiso 1 1 calc R . . . .
C69 C 0.78135(11) 0.5053(2) 0.30848(7) 0.0323(6) Uani 1 1 d . . . . .
H69 H 0.762520 0.461814 0.297665 0.039 Uiso 1 1 calc R . . . .
C70 C 0.59935(10) 0.54725(19) 0.29352(6) 0.0283(6) Uani 1 1 d . . . . .
C71 C 0.69212(10) 0.39238(18) 0.32575(6) 0.0271(6) Uani 1 1 d . . . . .
C72 C 0.66686(11) 0.4537(2) 0.27021(7) 0.0327(6) Uani 1 1 d . . . . .
S S 0.60221(3) 0.86017(5) 0.36727(2) 0.03739(18) Uani 1 1 d . . . . .
F1 F 0.62211(8) 0.81198(16) 0.42559(5) 0.0577(6) Uani 1 1 d . . . . .
F2 F 0.68220(7) 0.80875(15) 0.39861(5) 0.0550(5) Uani 1 1 d . . . . .
F3 F 0.65622(9) 0.92953(15) 0.41381(6) 0.0627(6) Uani 1 1 d . . . . .
O9 O 0.56399(10) 0.91286(17) 0.37619(7) 0.0555(7) Uani 1 1 d . . . . .
O10 O 0.63199(11) 0.89920(18) 0.34597(6) 0.0557(7) Uani 1 1 d . . . . .
O11 O 0.58908(8) 0.77220(15) 0.36045(5) 0.0381(5) Uani 1 1 d . . . . .
C73 C 0.64225(13) 0.8517(2) 0.40318(8) 0.0424(8) Uani 1 1 d . . . . .
O1_1 O 0.47950(11) 0.1571(3) 0.30685(8) 0.0773(8) Uani 1 1 d D U . . .
C1_1 C 0.43184(18) 0.1878(4) 0.29867(15) 0.0908(13) Uani 1 1 d D U . . .
H1A_1 H 0.423022 0.183601 0.275975 0.109 Uiso 1 1 calc R . . . .
H1B_1 H 0.428760 0.248609 0.305124 0.109 Uiso 1 1 calc R . . . .
C2_1 C 0.4004(2) 0.1297(5) 0.31607(14) 0.1012(14) Uani 1 1 d D U . . .
H2A_1 H 0.370224 0.158697 0.319860 0.121 Uiso 1 1 calc R . . . .
H2B_1 H 0.392995 0.075207 0.304688 0.121 Uiso 1 1 calc R . . . .
C3_1 C 0.43178(19) 0.1142(6) 0.34593(13) 0.098(2) Uani 1 1 d D U . . .
H3A_1 H 0.422286 0.152278 0.362597 0.117 Uiso 1 1 calc R . . . .
H3B_1 H 0.429388 0.053560 0.352657 0.117 Uiso 1 1 calc R . . . .
C4_1 C 0.48184(16) 0.1345(3) 0.33887(11) 0.0650(11) Uani 1 1 d D U . . .
H4A_1 H 0.495054 0.182930 0.351955 0.078 Uiso 1 1 calc R . . . .
H4B_1 H 0.502779 0.083672 0.343169 0.078 Uiso 1 1 calc R . . . .
O1_2 O 0.32682(11) 0.8531(2) 0.34383(7) 0.0660(8) Uani 1 1 d D U . . .
C1_2 C 0.28837(14) 0.8343(3) 0.31979(10) 0.0562(9) Uani 1 1 d D U . . .
H1A_2 H 0.279382 0.886797 0.307582 0.067 Uiso 1 1 calc R . . . .
H1B_2 H 0.259876 0.813272 0.329175 0.067 Uiso 1 1 calc R . . . .
C2_2 C 0.30635(15) 0.7656(3) 0.29907(11) 0.0620(10) Uani 1 1 d D U . . .
H2A_2 H 0.295071 0.776260 0.276965 0.074 Uiso 1 1 calc R . . . .
H2B_2 H 0.295968 0.707524 0.304990 0.074 Uiso 1 1 calc R . . . .
C3_2 C 0.36147(16) 0.7756(3) 0.30522(11) 0.0682(12) Uani 1 1 d D U . . .
H3A_2 H 0.376257 0.723106 0.314996 0.082 Uiso 1 1 calc R . . . .
H3B_2 H 0.375758 0.787217 0.285668 0.082 Uiso 1 1 calc R . . . .
C4_2 C 0.36803(16) 0.8518(3) 0.32704(12) 0.0710(12) Uani 1 1 d D U . . .
H4A_2 H 0.397526 0.844997 0.341458 0.085 Uiso 1 1 calc R . . . .
H4B_2 H 0.370346 0.905920 0.315204 0.085 Uiso 1 1 calc R . . . .
O1_3 O 0.60280(16) 0.6553(2) 0.54817(8) 0.0874(12) Uani 1 1 d D U . . .
C1_3 C 0.62958(17) 0.7204(3) 0.56494(11) 0.0634(11) Uani 1 1 d D U . . .
H1A_3 H 0.652821 0.694630 0.581082 0.076 Uiso 1 1 calc R . . . .
H1B_3 H 0.608144 0.759438 0.575143 0.076 Uiso 1 1 calc R . . . .
C2_3 C 0.6548(2) 0.7682(4) 0.54193(13) 0.0905(17) Uani 1 1 d D U . . .
H2BC_3 H 0.684710 0.738873 0.537651 0.109 Uiso 0.44(2) 1 calc R . P A 2
H2BD_3 H 0.662020 0.828147 0.548638 0.109 Uiso 0.44(2) 1 calc R . P A 2
H2AA_3 H 0.689879 0.764795 0.547199 0.109 Uiso 0.56(2) 1 calc R . P A 1
H2AB_3 H 0.645096 0.829499 0.541181 0.109 Uiso 0.56(2) 1 calc R . P A 1
C3_3 C 0.6400(4) 0.7243(9) 0.5112(2) 0.075(3) Uani 0.56(2) 1 d D U P A 1
H3A_3 H 0.634183 0.767022 0.494226 0.090 Uiso 0.56(2) 1 calc R . P A 1
H3B_3 H 0.664788 0.683082 0.505865 0.090 Uiso 0.56(2) 1 calc R . P A 1
C3A_3 C 0.6163(6) 0.7645(8) 0.5136(3) 0.071(5) Uani 0.44(2) 1 d D . P A 2
H3AA_3 H 0.591729 0.809714 0.514816 0.085 Uiso 0.44(2) 1 calc R . P A 2
H3AB_3 H 0.630761 0.770567 0.493809 0.085 Uiso 0.44(2) 1 calc R . P A 2
C4_3 C 0.5967(2) 0.6805(4) 0.51666(12) 0.0846(16) Uani 1 1 d D U . . .
H4BC_3 H 0.562234 0.680839 0.509066 0.102 Uiso 0.44(2) 1 calc R . P A 2
H4BD_3 H 0.613006 0.638944 0.503970 0.102 Uiso 0.44(2) 1 calc R . P A 2
H4AA_3 H 0.568825 0.719413 0.512669 0.102 Uiso 0.56(2) 1 calc R . P A 1
H4AB_3 H 0.591627 0.629515 0.502968 0.102 Uiso 0.56(2) 1 calc R . P A 1
O1_4 O 0.69359(10) 0.1608(2) 0.43823(9) 0.0728(9) Uani 1 1 d D U . . .
C1_4 C 0.70596(16) 0.1195(3) 0.41170(14) 0.0764(14) Uani 1 1 d D U . . .
H1A_4 H 0.677214 0.107260 0.397140 0.092 Uiso 1 1 calc R . . . .
H1B_4 H 0.722822 0.064658 0.417093 0.092 Uiso 1 1 calc R . . . .
C2_4 C 0.73818(19) 0.1819(3) 0.39781(11) 0.0702(12) Uani 1 1 d D U . . .
H2A_4 H 0.719832 0.219245 0.382307 0.084 Uiso 1 1 calc R . . . .
H2B_4 H 0.763280 0.151348 0.387664 0.084 Uiso 1 1 calc R . . . .
C3_4 C 0.75977(17) 0.2339(3) 0.42507(11) 0.0670(11) Uani 1 1 d D U . . .
H3A_4 H 0.794896 0.226090 0.428240 0.080 Uiso 1 1 calc R . . . .
H3B_4 H 0.752527 0.295924 0.422078 0.080 Uiso 1 1 calc R . . . .
C4_4 C 0.73673(14) 0.1989(3) 0.45162(11) 0.0664(12) Uani 1 1 d D U . . .
H4A_4 H 0.757494 0.155317 0.463000 0.080 Uiso 1 1 calc R . . . .
H4B_4 H 0.730047 0.245425 0.466198 0.080 Uiso 1 1 calc R . . . .
O1_5 O 0.6101(3) 0.0782(4) 0.49616(17) 0.108(3) Uani 0.673(11) 1 d D U P B 1
C1_5 C 0.6255(3) 0.0801(6) 0.5314(2) 0.081(2) Uani 0.673(11) 1 d D U P B 1
H1A_5 H 0.659754 0.064911 0.535872 0.097 Uiso 0.673(11) 1 calc R . P B 1
H1B_5 H 0.620152 0.137815 0.540140 0.097 Uiso 0.673(11) 1 calc R . P B 1
C2_5 C 0.5942(3) 0.0135(5) 0.5446(2) 0.080(2) Uani 0.673(11) 1 d D U P B 1
H2A_5 H 0.609347 -0.009056 0.564633 0.096 Uiso 0.673(11) 1 calc R . P B 1
H2B_5 H 0.562509 0.037956 0.547754 0.096 Uiso 0.673(11) 1 calc R . P B 1
C3_5 C 0.5897(4) -0.0555(6) 0.5203(2) 0.084(3) Uani 0.673(11) 1 d D U P B 1
H3A_5 H 0.619243 -0.090341 0.520900 0.101 Uiso 0.673(11) 1 calc R . P B 1
H3B_5 H 0.562272 -0.094013 0.522895 0.101 Uiso 0.673(11) 1 calc R . P B 1
C4_5 C 0.5819(3) -0.0072(5) 0.4922(2) 0.082(3) Uani 0.673(11) 1 d D U P B 1
H4A_5 H 0.547364 0.004878 0.487328 0.098 Uiso 0.673(11) 1 calc R . P B 1
H4B_5 H 0.592855 -0.040800 0.474799 0.098 Uiso 0.673(11) 1 calc R . P B 1
O1_6 O 0.5693(4) -0.0211(8) 0.5219(3) 0.068(3) Uani 0.327(11) 1 d D U P B 2
C1_6 C 0.6028(8) -0.0005(17) 0.5517(4) 0.0908(13) Uani 0.327(11) 1 d D U P B 2
H1A_6 H 0.584030 0.016397 0.568856 0.109 Uiso 0.327(11) 1 calc R . P B 2
H1B_6 H 0.622760 -0.051108 0.558333 0.109 Uiso 0.327(11) 1 calc R . P B 2
C2_6 C 0.6331(9) 0.0724(17) 0.5429(4) 0.1012(14) Uani 0.327(11) 1 d D U P B 2
H2A_6 H 0.617600 0.128034 0.546776 0.121 Uiso 0.327(11) 1 calc R . P B 2
H2B_6 H 0.664709 0.070723 0.555365 0.121 Uiso 0.327(11) 1 calc R . P B 2
C3_6 C 0.6391(8) 0.0638(16) 0.5099(4) 0.1012(14) Uani 0.327(11) 1 d D U P B 2
H3A_6 H 0.671667 0.043052 0.507069 0.121 Uiso 0.327(11) 1 calc R . P B 2
H3B_6 H 0.633862 0.119813 0.499152 0.121 Uiso 0.327(11) 1 calc R . P B 2
C4_6 C 0.6018(6) -0.0013(15) 0.4972(3) 0.0908(13) Uani 0.327(11) 1 d D U P B 2
H4A_6 H 0.582885 0.022352 0.478580 0.109 Uiso 0.327(11) 1 calc R . P B 2
H4B_6 H 0.617685 -0.054748 0.491182 0.109 Uiso 0.327(11) 1 calc R . P B 2
O1_7 O 0.79083(18) 0.8423(3) 0.34655(11) 0.1021(13) Uani 1 1 d D U . . .
C1_7 C 0.7611(2) 0.9094(4) 0.33341(15) 0.0901(18) Uani 1 1 d D U . . .
H1A_7 H 0.730808 0.885776 0.323132 0.108 Uiso 1 1 calc R . . . .
H1B_7 H 0.777440 0.941810 0.317854 0.108 Uiso 1 1 calc R . . . .
C2_7 C 0.75167(16) 0.9665(3) 0.35977(11) 0.0619(11) Uani 1 1 d D U . . .
H2A_7 H 0.720441 0.952791 0.367253 0.074 Uiso 1 1 calc R . . . .
H2B_7 H 0.751773 1.027892 0.353522 0.074 Uiso 1 1 calc R . . . .
C3_7 C 0.7923(3) 0.9477(5) 0.38453(15) 0.102(2) Uani 1 1 d D U . . .
H3A_7 H 0.819790 0.986576 0.382718 0.122 Uiso 1 1 calc R . . . .
H3B_7 H 0.781936 0.952946 0.405612 0.122 Uiso 1 1 calc R . . . .
C4_7 C 0.8044(2) 0.8574(4) 0.37748(15) 0.0924(17) Uani 1 1 d D U . . .
H4A_7 H 0.839213 0.847802 0.382170 0.111 Uiso 1 1 calc R . . . .
H4B_7 H 0.787398 0.817402 0.390395 0.111 Uiso 1 1 calc R . . . .
O1_8 O 0.76085(19) 0.8039(4) 0.49851(19) 0.0773(8) Uani 0.5 1 d D U P C -1
C1_8 C 0.7248(4) 0.8508(7) 0.4757(3) 0.0908(13) Uani 0.5 1 d D U P C -1
H1A_8 H 0.692161 0.843502 0.481868 0.109 Uiso 0.5 1 calc R . P C -1
H1B_8 H 0.725552 0.826596 0.454553 0.109 Uiso 0.5 1 calc R . P C -1
C2_8 C 0.7383(5) 0.9476(7) 0.4758(3) 0.1012(14) Uani 0.5 1 d D U P C -1
H2A_8 H 0.711468 0.983802 0.466564 0.121 Uiso 0.5 1 calc R . P C -1
H2B_8 H 0.767012 0.958474 0.464936 0.121 Uiso 0.5 1 calc R . P C -1
C3_8 C 0.7484(5) 0.9614(7) 0.5115(2) 0.1012(14) Uani 0.5 1 d D U P C -1
H3A_8 H 0.774087 1.004152 0.516715 0.121 Uiso 0.5 1 calc R . P C -1
H3B_8 H 0.719221 0.979534 0.520831 0.121 Uiso 0.5 1 calc R . P C -1
C4_8 C 0.7632(4) 0.8759(7) 0.5213(3) 0.0908(13) Uani 0.5 1 d D U P C -1
H4A_8 H 0.743680 0.858874 0.538049 0.109 Uiso 0.5 1 calc R . P C -1
H4B_8 H 0.796706 0.880001 0.530714 0.109 Uiso 0.5 1 calc R . P C -1


_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 P1 2.2963(8) . ?
Mn1 P2 2.3124(8) . ?
Mn1 O4 2.0845(19) . ?
Mn1 C1 1.788(3) . ?
Mn1 C2 1.860(3) . ?
Mn1 C3 1.878(3) . ?
Mn2 P3 2.3149(8) . ?
Mn2 P4 2.2937(8) . ?
Mn2 O5 2.089(2) . ?
Mn2 C70 1.862(3) . ?
Mn2 C71 1.854(3) . ?
Mn2 C72 1.778(3) . ?
P1 C4 1.826(3) . ?
P1 C10 1.825(3) . ?
P1 C16 1.837(3) . ?
P2 C37 1.839(3) . ?
P2 C43 1.834(3) . ?
P2 C49 1.859(3) . ?
P3 C24 1.855(3) . ?
P3 C25 1.832(3) . ?
P3 C31 1.831(3) . ?
P4 C57 1.832(3) . ?
P4 C58 1.829(3) . ?
P4 C64 1.827(3) . ?
O1 C1 1.154(4) . ?
O2 C2 1.135(4) . ?
O3 C3 1.137(4) . ?
O4 C22 1.380(3) . ?
O5 H5 0.872(18) . ?
O5 C55 1.376(3) . ?
O6 C70 1.136(4) . ?
O7 C71 1.139(4) . ?
O8 C72 1.157(4) . ?
C4 C5 1.389(4) . ?
C4 C9 1.387(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.401(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(4) . ?
C10 C15 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(4) . ?
C17 C18 1.391(4) . ?
C17 C22 1.394(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 C20 1.387(4) . ?
C19 C23 1.508(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(4) . ?
C21 C22 1.397(4) . ?
C21 C24 1.511(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.406(4) . ?
C25 C30 1.390(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(5) . ?
C31 C36 1.399(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.404(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(4) . ?
C37 C42 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(4) . ?
C43 C48 1.400(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(5) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.511(4) . ?
C50 C51 1.405(4) . ?
C50 C55 1.400(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(4) . ?
C52 C53 1.390(4) . ?
C52 C56 1.511(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(4) . ?
C54 C55 1.404(4) . ?
C54 C57 1.499(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.397(5) . ?
C58 C63 1.389(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.375(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(4) . ?
C64 C69 1.392(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(4) . ?
C69 H69 0.9500 . ?
S O9 1.434(3) . ?
S O10 1.442(3) . ?
S O11 1.437(2) . ?
S C73 1.826(4) . ?
F1 C73 1.325(4) . ?
F2 C73 1.338(4) . ?
F3 C73 1.337(4) . ?
O1_1 C1_1 1.431(6) . ?
O1_1 C4_1 1.425(5) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.516(8) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C3_1 1.506(7) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.504(7) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O1_2 C1_2 1.450(5) . ?
O1_2 C4_2 1.430(5) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C1_2 C2_2 1.512(6) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C2_2 C3_2 1.552(6) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.512(7) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_3 C1_3 1.415(5) . ?
O1_3 C4_3 1.412(5) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C1_3 C2_3 1.480(7) . ?
C2_3 H2BC_3 0.9900 . ?
C2_3 H2BD_3 0.9900 . ?
C2_3 H2AA_3 0.9900 . ?
C2_3 H2AB_3 0.9900 . ?
C2_3 C3_3 1.513(10) . ?
C2_3 C3A_3 1.550(11) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C3_3 C4_3 1.436(9) . ?
C3A_3 H3AA_3 0.9900 . ?
C3A_3 H3AB_3 0.9900 . ?
C3A_3 C4_3 1.426(10) . ?
C4_3 H4BC_3 0.9900 . ?
C4_3 H4BD_3 0.9900 . ?
C4_3 H4AA_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
O1_4 C1_4 1.391(6) . ?
O1_4 C4_4 1.417(5) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_4 C2_4 1.495(7) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C2_4 C3_4 1.504(6) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C3_4 C4_4 1.480(6) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_5 C1_5 1.542(10) . ?
O1_5 C4_5 1.545(9) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C1_5 C2_5 1.508(9) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C2_5 C3_5 1.498(11) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C3_5 C4_5 1.426(10) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
O1_6 C1_6 1.550(14) . ?
O1_6 C4_6 1.506(14) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C1_6 C2_6 1.491(14) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C2_6 C3_6 1.460(14) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C3_6 C4_6 1.517(14) . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
O1_7 C1_7 1.417(6) . ?
O1_7 C4_7 1.374(7) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C1_7 C2_7 1.490(7) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C2_7 C3_7 1.511(7) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C3_7 C4_7 1.481(8) . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_8 C1_8 1.524(10) . ?
O1_8 C4_8 1.487(11) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C1_8 C2_8 1.549(11) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C2_8 C3_8 1.559(11) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C3_8 C4_8 1.440(11) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?

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
P1 Mn1 P2 174.58(3) . . ?
O4 Mn1 P1 86.96(6) . . ?
O4 Mn1 P2 92.52(6) . . ?
C1 Mn1 P1 90.72(9) . . ?
C1 Mn1 P2 90.08(9) . . ?
C1 Mn1 O4 176.10(10) . . ?
C1 Mn1 C2 91.31(12) . . ?
C1 Mn1 C3 94.63(12) . . ?
C2 Mn1 P1 94.38(9) . . ?
C2 Mn1 P2 90.96(9) . . ?
C2 Mn1 O4 85.75(10) . . ?
C2 Mn1 C3 174.03(12) . . ?
C3 Mn1 P1 84.91(8) . . ?
C3 Mn1 P2 89.68(8) . . ?
C3 Mn1 O4 88.29(10) . . ?
P4 Mn2 P3 175.09(3) . . ?
O5 Mn2 P3 90.95(6) . . ?
O5 Mn2 P4 87.85(6) . . ?
C70 Mn2 P3 90.70(9) . . ?
C70 Mn2 P4 84.51(9) . . ?
C70 Mn2 O5 88.97(10) . . ?
C71 Mn2 P3 90.47(9) . . ?
C71 Mn2 P4 94.16(9) . . ?
C71 Mn2 O5 84.70(10) . . ?
C71 Mn2 C70 173.59(12) . . ?
C72 Mn2 P3 90.52(10) . . ?
C72 Mn2 P4 90.95(10) . . ?
C72 Mn2 O5 176.40(11) . . ?
C72 Mn2 C70 94.29(13) . . ?
C72 Mn2 C71 92.01(13) . . ?
C4 P1 Mn1 114.93(9) . . ?
C4 P1 C16 104.83(13) . . ?
C10 P1 Mn1 120.58(10) . . ?
C10 P1 C4 101.12(13) . . ?
C10 P1 C16 105.69(13) . . ?
C16 P1 Mn1 108.29(9) . . ?
C37 P2 Mn1 116.22(10) . . ?
C37 P2 C49 100.66(12) . . ?
C43 P2 Mn1 116.12(9) . . ?
C43 P2 C37 100.60(13) . . ?
C43 P2 C49 102.42(13) . . ?
C49 P2 Mn1 118.07(9) . . ?
C24 P3 Mn2 117.42(9) . . ?
C25 P3 Mn2 117.01(10) . . ?
C25 P3 C24 99.86(12) . . ?
C31 P3 Mn2 115.16(9) . . ?
C31 P3 C24 102.92(14) . . ?
C31 P3 C25 101.97(13) . . ?
C57 P4 Mn2 107.55(9) . . ?
C58 P4 Mn2 115.68(9) . . ?
C58 P4 C57 103.68(14) . . ?
C64 P4 Mn2 120.02(10) . . ?
C64 P4 C57 105.69(13) . . ?
C64 P4 C58 102.69(13) . . ?
C22 O4 Mn1 121.93(16) . . ?
Mn2 O5 H5 127(2) . . ?
C55 O5 Mn2 124.38(16) . . ?
C55 O5 H5 108(2) . . ?
O1 C1 Mn1 177.8(3) . . ?
O2 C2 Mn1 177.6(3) . . ?
O3 C3 Mn1 177.8(3) . . ?
C5 C4 P1 122.6(2) . . ?
C9 C4 P1 117.9(2) . . ?
C9 C4 C5 119.4(3) . . ?
C4 C5 H5A 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 120.3(3) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 P1 120.0(2) . . ?
C15 C10 P1 121.4(2) . . ?
C15 C10 C11 118.4(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
P1 C16 H16A 109.6 . . ?
P1 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 P1 110.14(19) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 C22 118.9(3) . . ?
C22 C17 C16 119.0(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C23 121.1(3) . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 C23 120.6(3) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C24 120.7(2) . . ?
C22 C21 C20 118.4(2) . . ?
C22 C21 C24 120.9(2) . . ?
O4 C22 C17 119.1(2) . . ?
O4 C22 C21 120.0(2) . . ?
C17 C22 C21 120.9(2) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P3 C24 H24A 109.2 . . ?
P3 C24 H24B 109.2 . . ?
C21 C24 P3 112.01(19) . . ?
C21 C24 H24A 109.2 . . ?
C21 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 P3 118.3(2) . . ?
C30 C25 P3 122.4(2) . . ?
C30 C25 C26 118.9(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(4) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 120.4(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 P3 123.4(2) . . ?
C32 C31 C36 118.5(3) . . ?
C36 C31 P3 118.1(3) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 P2 118.4(2) . . ?
C42 C37 P2 123.2(2) . . ?
C42 C37 C38 118.4(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C44 C43 P2 123.3(2) . . ?
C44 C43 C48 118.9(3) . . ?
C48 C43 P2 117.7(2) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
P2 C49 H49A 108.8 . . ?
P2 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 P2 113.87(19) . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C51 C50 C49 120.8(2) . . ?
C55 C50 C49 120.7(2) . . ?
C55 C50 C51 118.5(3) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.5(3) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C53 118.8(2) . . ?
C51 C52 C56 120.7(3) . . ?
C53 C52 C56 120.5(3) . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.5(3) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C55 119.0(3) . . ?
C53 C54 C57 121.6(3) . . ?
C55 C54 C57 119.4(2) . . ?
O5 C55 C50 120.1(2) . . ?
O5 C55 C54 119.2(2) . . ?
C50 C55 C54 120.7(2) . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P4 C57 H57A 109.4 . . ?
P4 C57 H57B 109.4 . . ?
C54 C57 P4 111.34(19) . . ?
C54 C57 H57A 109.4 . . ?
C54 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 P4 119.2(2) . . ?
C63 C58 P4 121.5(2) . . ?
C63 C58 C59 119.3(3) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(3) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C58 C63 C62 119.8(3) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C65 C64 P4 119.7(2) . . ?
C69 C64 P4 121.3(2) . . ?
C69 C64 C65 119.0(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.7(3) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.5(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.5(3) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 C68 120.3(3) . . ?
C64 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
O6 C70 Mn2 177.1(3) . . ?
O7 C71 Mn2 177.2(3) . . ?
O8 C72 Mn2 177.9(3) . . ?
O9 S O10 115.68(18) . . ?
O9 S O11 114.42(15) . . ?
O9 S C73 102.97(17) . . ?
O10 S C73 103.12(17) . . ?
O11 S O10 114.94(16) . . ?
O11 S C73 103.23(14) . . ?
F1 C73 S 112.6(2) . . ?
F1 C73 F2 107.8(3) . . ?
F1 C73 F3 107.5(3) . . ?
F2 C73 S 111.2(2) . . ?
F3 C73 S 111.2(2) . . ?
F3 C73 F2 106.3(3) . . ?
C4_1 O1_1 C1_1 105.7(4) . . ?
O1_1 C1_1 H1A_1 110.8 . . ?
O1_1 C1_1 H1B_1 110.8 . . ?
O1_1 C1_1 C2_1 104.9(5) . . ?
H1A_1 C1_1 H1B_1 108.8 . . ?
C2_1 C1_1 H1A_1 110.8 . . ?
C2_1 C1_1 H1B_1 110.8 . . ?
C1_1 C2_1 H2A_1 111.4 . . ?
C1_1 C2_1 H2B_1 111.4 . . ?
H2A_1 C2_1 H2B_1 109.3 . . ?
C3_1 C2_1 C1_1 101.7(5) . . ?
C3_1 C2_1 H2A_1 111.4 . . ?
C3_1 C2_1 H2B_1 111.4 . . ?
C2_1 C3_1 H3A_1 110.6 . . ?
C2_1 C3_1 H3B_1 110.6 . . ?
H3A_1 C3_1 H3B_1 108.8 . . ?
C4_1 C3_1 C2_1 105.6(4) . . ?
C4_1 C3_1 H3A_1 110.6 . . ?
C4_1 C3_1 H3B_1 110.6 . . ?
O1_1 C4_1 C3_1 107.4(4) . . ?
O1_1 C4_1 H4A_1 110.2 . . ?
O1_1 C4_1 H4B_1 110.2 . . ?
C3_1 C4_1 H4A_1 110.2 . . ?
C3_1 C4_1 H4B_1 110.2 . . ?
H4A_1 C4_1 H4B_1 108.5 . . ?
C4_2 O1_2 C1_2 102.4(3) . . ?
O1_2 C1_2 H1A_2 110.3 . . ?
O1_2 C1_2 H1B_2 110.3 . . ?
O1_2 C1_2 C2_2 107.3(3) . . ?
H1A_2 C1_2 H1B_2 108.5 . . ?
C2_2 C1_2 H1A_2 110.3 . . ?
C2_2 C1_2 H1B_2 110.3 . . ?
C1_2 C2_2 H2A_2 111.3 . . ?
C1_2 C2_2 H2B_2 111.3 . . ?
C1_2 C2_2 C3_2 102.5(4) . . ?
H2A_2 C2_2 H2B_2 109.2 . . ?
C3_2 C2_2 H2A_2 111.3 . . ?
C3_2 C2_2 H2B_2 111.3 . . ?
C2_2 C3_2 H3A_2 111.0 . . ?
C2_2 C3_2 H3B_2 111.0 . . ?
H3A_2 C3_2 H3B_2 109.0 . . ?
C4_2 C3_2 C2_2 103.9(3) . . ?
C4_2 C3_2 H3A_2 111.0 . . ?
C4_2 C3_2 H3B_2 111.0 . . ?
O1_2 C4_2 C3_2 106.1(4) . . ?
O1_2 C4_2 H4A_2 110.5 . . ?
O1_2 C4_2 H4B_2 110.5 . . ?
C3_2 C4_2 H4A_2 110.5 . . ?
C3_2 C4_2 H4B_2 110.5 . . ?
H4A_2 C4_2 H4B_2 108.7 . . ?
C4_3 O1_3 C1_3 107.6(4) . . ?
O1_3 C1_3 H1A_3 110.5 . . ?
O1_3 C1_3 H1B_3 110.5 . . ?
O1_3 C1_3 C2_3 106.2(4) . . ?
H1A_3 C1_3 H1B_3 108.7 . . ?
C2_3 C1_3 H1A_3 110.5 . . ?
C2_3 C1_3 H1B_3 110.5 . . ?
C1_3 C2_3 H2BC_3 111.8 . . ?
C1_3 C2_3 H2BD_3 111.8 . . ?
C1_3 C2_3 H2AA_3 110.7 . . ?
C1_3 C2_3 H2AB_3 110.7 . . ?
C1_3 C2_3 C3_3 105.1(5) . . ?
C1_3 C2_3 C3A_3 99.8(6) . . ?
H2BC_3 C2_3 H2BD_3 109.5 . . ?
H2AA_3 C2_3 H2AB_3 108.8 . . ?
C3_3 C2_3 H2AA_3 110.7 . . ?
C3_3 C2_3 H2AB_3 110.7 . . ?
C3A_3 C2_3 H2BC_3 111.8 . . ?
C3A_3 C2_3 H2BD_3 111.8 . . ?
C2_3 C3_3 H3A_3 111.1 . . ?
C2_3 C3_3 H3B_3 111.1 . . ?
H3A_3 C3_3 H3B_3 109.1 . . ?
C4_3 C3_3 C2_3 103.2(6) . . ?
C4_3 C3_3 H3A_3 111.1 . . ?
C4_3 C3_3 H3B_3 111.1 . . ?
C2_3 C3A_3 H3AA_3 111.4 . . ?
C2_3 C3A_3 H3AB_3 111.4 . . ?
H3AA_3 C3A_3 H3AB_3 109.3 . . ?
C4_3 C3A_3 C2_3 101.8(7) . . ?
C4_3 C3A_3 H3AA_3 111.4 . . ?
C4_3 C3A_3 H3AB_3 111.4 . . ?
O1_3 C4_3 C3_3 105.7(5) . . ?
O1_3 C4_3 C3A_3 109.5(6) . . ?
O1_3 C4_3 H4BC_3 109.8 . . ?
O1_3 C4_3 H4BD_3 109.8 . . ?
O1_3 C4_3 H4AA_3 110.6 . . ?
O1_3 C4_3 H4AB_3 110.6 . . ?
C3_3 C4_3 H4AA_3 110.6 . . ?
C3_3 C4_3 H4AB_3 110.6 . . ?
C3A_3 C4_3 H4BC_3 109.8 . . ?
C3A_3 C4_3 H4BD_3 109.8 . . ?
H4BC_3 C4_3 H4BD_3 108.2 . . ?
H4AA_3 C4_3 H4AB_3 108.7 . . ?
C1_4 O1_4 C4_4 104.7(3) . . ?
O1_4 C1_4 H1A_4 110.9 . . ?
O1_4 C1_4 H1B_4 110.9 . . ?
O1_4 C1_4 C2_4 104.3(4) . . ?
H1A_4 C1_4 H1B_4 108.9 . . ?
C2_4 C1_4 H1A_4 110.9 . . ?
C2_4 C1_4 H1B_4 110.9 . . ?
C1_4 C2_4 H2A_4 110.9 . . ?
C1_4 C2_4 H2B_4 110.9 . . ?
C1_4 C2_4 C3_4 104.1(4) . . ?
H2A_4 C2_4 H2B_4 108.9 . . ?
C3_4 C2_4 H2A_4 110.9 . . ?
C3_4 C2_4 H2B_4 110.9 . . ?
C2_4 C3_4 H3A_4 111.0 . . ?
C2_4 C3_4 H3B_4 111.0 . . ?
H3A_4 C3_4 H3B_4 109.0 . . ?
C4_4 C3_4 C2_4 103.8(4) . . ?
C4_4 C3_4 H3A_4 111.0 . . ?
C4_4 C3_4 H3B_4 111.0 . . ?
O1_4 C4_4 C3_4 105.1(4) . . ?
O1_4 C4_4 H4A_4 110.7 . . ?
O1_4 C4_4 H4B_4 110.7 . . ?
C3_4 C4_4 H4A_4 110.7 . . ?
C3_4 C4_4 H4B_4 110.7 . . ?
H4A_4 C4_4 H4B_4 108.8 . . ?
C1_5 O1_5 C4_5 102.4(6) . . ?
O1_5 C1_5 H1A_5 110.9 . . ?
O1_5 C1_5 H1B_5 110.9 . . ?
H1A_5 C1_5 H1B_5 108.9 . . ?
C2_5 C1_5 O1_5 104.2(6) . . ?
C2_5 C1_5 H1A_5 110.9 . . ?
C2_5 C1_5 H1B_5 110.9 . . ?
C1_5 C2_5 H2A_5 111.0 . . ?
C1_5 C2_5 H2B_5 111.0 . . ?
H2A_5 C2_5 H2B_5 109.0 . . ?
C3_5 C2_5 C1_5 103.6(8) . . ?
C3_5 C2_5 H2A_5 111.0 . . ?
C3_5 C2_5 H2B_5 111.0 . . ?
C2_5 C3_5 H3A_5 111.3 . . ?
C2_5 C3_5 H3B_5 111.3 . . ?
H3A_5 C3_5 H3B_5 109.2 . . ?
C4_5 C3_5 C2_5 102.6(7) . . ?
C4_5 C3_5 H3A_5 111.3 . . ?
C4_5 C3_5 H3B_5 111.3 . . ?
O1_5 C4_5 H4A_5 109.9 . . ?
O1_5 C4_5 H4B_5 109.9 . . ?
C3_5 C4_5 O1_5 109.0(6) . . ?
C3_5 C4_5 H4A_5 109.9 . . ?
C3_5 C4_5 H4B_5 109.9 . . ?
H4A_5 C4_5 H4B_5 108.3 . . ?
C4_6 O1_6 C1_6 100.8(10) . . ?
O1_6 C1_6 H1A_6 110.8 . . ?
O1_6 C1_6 H1B_6 110.8 . . ?
H1A_6 C1_6 H1B_6 108.8 . . ?
C2_6 C1_6 O1_6 104.9(10) . . ?
C2_6 C1_6 H1A_6 110.8 . . ?
C2_6 C1_6 H1B_6 110.8 . . ?
C1_6 C2_6 H2A_6 110.1 . . ?
C1_6 C2_6 H2B_6 110.1 . . ?
H2A_6 C2_6 H2B_6 108.4 . . ?
C3_6 C2_6 C1_6 107.9(12) . . ?
C3_6 C2_6 H2A_6 110.1 . . ?
C3_6 C2_6 H2B_6 110.1 . . ?
C2_6 C3_6 H3A_6 110.6 . . ?
C2_6 C3_6 H3B_6 110.6 . . ?
C2_6 C3_6 C4_6 105.6(9) . . ?
H3A_6 C3_6 H3B_6 108.7 . . ?
C4_6 C3_6 H3A_6 110.6 . . ?
C4_6 C3_6 H3B_6 110.6 . . ?
O1_6 C4_6 C3_6 109.1(9) . . ?
O1_6 C4_6 H4A_6 109.9 . . ?
O1_6 C4_6 H4B_6 109.9 . . ?
C3_6 C4_6 H4A_6 109.9 . . ?
C3_6 C4_6 H4B_6 109.9 . . ?
H4A_6 C4_6 H4B_6 108.3 . . ?
C4_7 O1_7 C1_7 111.0(4) . . ?
O1_7 C1_7 H1A_7 110.5 . . ?
O1_7 C1_7 H1B_7 110.5 . . ?
O1_7 C1_7 C2_7 105.9(4) . . ?
H1A_7 C1_7 H1B_7 108.7 . . ?
C2_7 C1_7 H1A_7 110.5 . . ?
C2_7 C1_7 H1B_7 110.5 . . ?
C1_7 C2_7 H2A_7 110.9 . . ?
C1_7 C2_7 H2B_7 110.9 . . ?
C1_7 C2_7 C3_7 104.2(4) . . ?
H2A_7 C2_7 H2B_7 108.9 . . ?
C3_7 C2_7 H2A_7 110.9 . . ?
C3_7 C2_7 H2B_7 110.9 . . ?
C2_7 C3_7 H3A_7 111.3 . . ?
C2_7 C3_7 H3B_7 111.3 . . ?
H3A_7 C3_7 H3B_7 109.2 . . ?
C4_7 C3_7 C2_7 102.1(5) . . ?
C4_7 C3_7 H3A_7 111.3 . . ?
C4_7 C3_7 H3B_7 111.3 . . ?
O1_7 C4_7 C3_7 108.4(5) . . ?
O1_7 C4_7 H4A_7 110.0 . . ?
O1_7 C4_7 H4B_7 110.0 . . ?
C3_7 C4_7 H4A_7 110.0 . . ?
C3_7 C4_7 H4B_7 110.0 . . ?
H4A_7 C4_7 H4B_7 108.4 . . ?
C4_8 O1_8 C1_8 92.9(7) . . ?
O1_8 C1_8 H1A_8 110.0 . . ?
O1_8 C1_8 H1B_8 110.0 . . ?
O1_8 C1_8 C2_8 108.4(7) . . ?
H1A_8 C1_8 H1B_8 108.4 . . ?
C2_8 C1_8 H1A_8 110.0 . . ?
C2_8 C1_8 H1B_8 110.0 . . ?
C1_8 C2_8 H2A_8 112.0 . . ?
C1_8 C2_8 H2B_8 112.0 . . ?
C1_8 C2_8 C3_8 98.9(7) . . ?
H2A_8 C2_8 H2B_8 109.7 . . ?
C3_8 C2_8 H2A_8 112.0 . . ?
C3_8 C2_8 H2B_8 112.0 . . ?
C2_8 C3_8 H3A_8 111.7 . . ?
C2_8 C3_8 H3B_8 111.7 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C4_8 C3_8 C2_8 100.4(7) . . ?
C4_8 C3_8 H3A_8 111.7 . . ?
C4_8 C3_8 H3B_8 111.7 . . ?
O1_8 C4_8 H4A_8 107.2 . . ?
O1_8 C4_8 H4B_8 107.2 . . ?
C3_8 C4_8 O1_8 120.5(8) . . ?
C3_8 C4_8 H4A_8 107.2 . . ?
C3_8 C4_8 H4B_8 107.2 . . ?
H4A_8 C4_8 H4B_8 106.8 . . ?

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
O5 H5 O4 0.872(18) 1.518(19) 2.388(3) 176(4) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C4 C5 104.0(2) . . . . ?
Mn1 P1 C4 C9 -73.6(2) . . . . ?
Mn1 P1 C10 C11 -167.1(2) . . . . ?
Mn1 P1 C10 C15 17.4(3) . . . . ?
Mn1 P1 C16 C17 56.81(19) . . . . ?
Mn1 P2 C37 C38 169.2(2) . . . . ?
Mn1 P2 C37 C42 -13.4(3) . . . . ?
Mn1 P2 C43 C44 130.7(2) . . . . ?
Mn1 P2 C43 C48 -51.9(2) . . . . ?
Mn1 P2 C49 C50 57.0(2) . . . . ?
Mn1 O4 C22 C17 66.0(3) . . . . ?
Mn1 O4 C22 C21 -114.4(2) . . . . ?
Mn2 P3 C24 C21 59.4(2) . . . . ?
Mn2 P3 C25 C26 169.40(19) . . . . ?
Mn2 P3 C25 C30 -17.9(3) . . . . ?
Mn2 P3 C31 C32 120.3(2) . . . . ?
Mn2 P3 C31 C36 -60.6(2) . . . . ?
Mn2 P4 C57 C54 57.7(2) . . . . ?
Mn2 P4 C58 C59 -74.2(2) . . . . ?
Mn2 P4 C58 C63 104.4(2) . . . . ?
Mn2 P4 C64 C65 -158.28(19) . . . . ?
Mn2 P4 C64 C69 22.5(3) . . . . ?
Mn2 O5 C55 C50 -121.1(2) . . . . ?
Mn2 O5 C55 C54 60.5(3) . . . . ?
P1 C4 C5 C6 -177.9(3) . . . . ?
P1 C4 C9 C8 177.8(3) . . . . ?
P1 C10 C11 C12 -177.8(3) . . . . ?
P1 C10 C15 C14 177.5(2) . . . . ?
P1 C16 C17 C18 121.0(2) . . . . ?
P1 C16 C17 C22 -61.0(3) . . . . ?
P2 C37 C38 C39 176.8(2) . . . . ?
P2 C37 C42 C41 -176.5(2) . . . . ?
P2 C43 C44 C45 177.4(2) . . . . ?
P2 C43 C48 C47 -177.0(3) . . . . ?
P2 C49 C50 C51 79.7(3) . . . . ?
P2 C49 C50 C55 -100.2(3) . . . . ?
P3 C25 C26 C27 171.8(2) . . . . ?
P3 C25 C30 C29 -171.4(3) . . . . ?
P3 C31 C32 C33 178.4(2) . . . . ?
P3 C31 C36 C35 -178.5(2) . . . . ?
P4 C58 C59 C60 178.5(3) . . . . ?
P4 C58 C63 C62 -178.7(3) . . . . ?
P4 C64 C65 C66 179.9(2) . . . . ?
P4 C64 C69 C68 -180.0(2) . . . . ?
C4 P1 C10 C11 64.9(3) . . . . ?
C4 P1 C10 C15 -110.6(2) . . . . ?
C4 P1 C16 C17 179.96(18) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C4 C9 C8 0.1(5) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 C4 0.0(5) . . . . ?
C9 C4 C5 C6 -0.3(5) . . . . ?
C10 P1 C4 C5 -124.4(3) . . . . ?
C10 P1 C4 C9 57.9(3) . . . . ?
C10 P1 C16 C17 -73.7(2) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C10 C15 C14 2.0(4) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C13 C14 C15 C10 -0.1(4) . . . . ?
C15 C10 C11 C12 -2.1(5) . . . . ?
C16 P1 C4 C5 -14.7(3) . . . . ?
C16 P1 C4 C9 167.6(2) . . . . ?
C16 P1 C10 C11 -44.1(3) . . . . ?
C16 P1 C10 C15 140.4(2) . . . . ?
C16 C17 C18 C19 179.1(3) . . . . ?
C16 C17 C22 O4 -0.9(4) . . . . ?
C16 C17 C22 C21 179.5(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C17 C18 C19 C23 -178.0(3) . . . . ?
C18 C17 C22 O4 177.2(2) . . . . ?
C18 C17 C22 C21 -2.5(4) . . . . ?
C18 C19 C20 C21 -3.2(4) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C19 C20 C21 C24 -176.9(3) . . . . ?
C20 C21 C22 O4 -178.6(2) . . . . ?
C20 C21 C22 C17 1.1(4) . . . . ?
C20 C21 C24 P3 77.7(3) . . . . ?
C22 C17 C18 C19 1.0(4) . . . . ?
C22 C21 C24 P3 -101.0(3) . . . . ?
C23 C19 C20 C21 176.6(3) . . . . ?
C24 P3 C25 C26 -62.8(2) . . . . ?
C24 P3 C25 C30 109.9(3) . . . . ?
C24 P3 C31 C32 -8.7(3) . . . . ?
C24 P3 C31 C36 170.4(2) . . . . ?
C24 C21 C22 O4 0.1(4) . . . . ?
C24 C21 C22 C17 179.7(2) . . . . ?
C25 P3 C24 C21 -68.2(2) . . . . ?
C25 P3 C31 C32 -111.9(3) . . . . ?
C25 P3 C31 C36 67.2(2) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C25 C30 C29 1.2(5) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C29 C30 C25 -0.3(5) . . . . ?
C30 C25 C26 C27 -1.2(4) . . . . ?
C31 P3 C24 C21 -173.01(19) . . . . ?
C31 P3 C25 C26 42.8(3) . . . . ?
C31 P3 C25 C30 -144.5(3) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C31 -0.5(5) . . . . ?
C36 C31 C32 C33 -0.7(4) . . . . ?
C37 P2 C43 C44 -103.0(3) . . . . ?
C37 P2 C43 C48 74.4(2) . . . . ?
C37 P2 C49 C50 -70.6(2) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C37 C42 C41 0.9(4) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
C40 C41 C42 C37 -0.1(5) . . . . ?
C42 C37 C38 C39 -0.7(4) . . . . ?
C43 P2 C37 C38 42.9(3) . . . . ?
C43 P2 C37 C42 -139.7(2) . . . . ?
C43 P2 C49 C50 -174.10(19) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C44 C43 C48 C47 0.5(4) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C46 C47 C48 1.0(5) . . . . ?
C46 C47 C48 C43 -1.0(5) . . . . ?
C48 C43 C44 C45 0.1(4) . . . . ?
C49 P2 C37 C38 -62.0(3) . . . . ?
C49 P2 C37 C42 115.4(3) . . . . ?
C49 P2 C43 C44 0.6(3) . . . . ?
C49 P2 C43 C48 178.0(2) . . . . ?
C49 C50 C51 C52 -179.4(3) . . . . ?
C49 C50 C55 O5 1.0(4) . . . . ?
C49 C50 C55 C54 179.4(2) . . . . ?
C50 C51 C52 C53 -0.4(4) . . . . ?
C50 C51 C52 C56 177.3(3) . . . . ?
C51 C50 C55 O5 -178.9(2) . . . . ?
C51 C50 C55 C54 -0.5(4) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C52 C53 C54 C55 -0.3(4) . . . . ?
C52 C53 C54 C57 176.8(3) . . . . ?
C53 C54 C55 O5 178.9(2) . . . . ?
C53 C54 C55 C50 0.4(4) . . . . ?
C53 C54 C57 P4 121.0(2) . . . . ?
C55 C50 C51 C52 0.5(4) . . . . ?
C55 C54 C57 P4 -61.9(3) . . . . ?
C56 C52 C53 C54 -177.4(3) . . . . ?
C57 P4 C58 C59 168.3(2) . . . . ?
C57 P4 C58 C63 -13.0(3) . . . . ?
C57 P4 C64 C65 -36.7(3) . . . . ?
C57 P4 C64 C69 144.1(2) . . . . ?
C57 C54 C55 O5 1.7(4) . . . . ?
C57 C54 C55 C50 -176.7(2) . . . . ?
C58 P4 C57 C54 -179.29(19) . . . . ?
C58 P4 C64 C65 71.7(2) . . . . ?
C58 P4 C64 C69 -107.5(2) . . . . ?
C58 C59 C60 C61 0.2(5) . . . . ?
C59 C58 C63 C62 -0.1(5) . . . . ?
C59 C60 C61 C62 -0.1(6) . . . . ?
C60 C61 C62 C63 -0.1(6) . . . . ?
C61 C62 C63 C58 0.2(6) . . . . ?
C63 C58 C59 C60 -0.1(5) . . . . ?
C64 P4 C57 C54 -71.6(2) . . . . ?
C64 P4 C58 C59 58.5(3) . . . . ?
C64 P4 C58 C63 -122.9(3) . . . . ?
C64 C65 C66 C67 0.0(5) . . . . ?
C65 C64 C69 C68 0.8(4) . . . . ?
C65 C66 C67 C68 0.8(5) . . . . ?
C66 C67 C68 C69 -0.8(5) . . . . ?
C67 C68 C69 C64 0.0(5) . . . . ?
C69 C64 C65 C66 -0.8(4) . . . . ?
O9 S C73 F1 63.1(3) . . . . ?
O9 S C73 F2 -175.8(2) . . . . ?
O9 S C73 F3 -57.6(3) . . . . ?
O10 S C73 F1 -176.2(3) . . . . ?
O10 S C73 F2 -55.1(3) . . . . ?
O10 S C73 F3 63.1(3) . . . . ?
O11 S C73 F1 -56.2(3) . . . . ?
O11 S C73 F2 64.9(3) . . . . ?
O11 S C73 F3 -176.9(3) . . . . ?
O1_1 C1_1 C2_1 C3_1 35.9(7) . . . . ?
C1_1 O1_1 C4_1 C3_1 25.0(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -20.3(8) . . . . ?
C2_1 C3_1 C4_1 O1_1 -1.8(7) . . . . ?
C4_1 O1_1 C1_1 C2_1 -38.4(6) . . . . ?
O1_2 C1_2 C2_2 C3_2 -22.0(4) . . . . ?
C1_2 O1_2 C4_2 C3_2 -41.9(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -3.3(4) . . . . ?
C2_2 C3_2 C4_2 O1_2 27.9(5) . . . . ?
C4_2 O1_2 C1_2 C2_2 40.0(4) . . . . ?
O1_3 C1_3 C2_3 C3_3 -0.2(8) . . . . ?
O1_3 C1_3 C2_3 C3A_3 35.5(9) . . . . ?
C1_3 O1_3 C4_3 C3_3 35.1(9) . . . . ?
C1_3 O1_3 C4_3 C3A_3 -4.4(11) . . . . ?
C1_3 C2_3 C3_3 C4_3 20.4(11) . . . . ?
C1_3 C2_3 C3A_3 C4_3 -36.9(12) . . . . ?
C2_3 C3_3 C4_3 O1_3 -33.6(10) . . . . ?
C2_3 C3A_3 C4_3 O1_3 26.3(14) . . . . ?
C4_3 O1_3 C1_3 C2_3 -21.0(6) . . . . ?
O1_4 C1_4 C2_4 C3_4 26.6(5) . . . . ?
C1_4 O1_4 C4_4 C3_4 41.0(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 -2.0(5) . . . . ?
C2_4 C3_4 C4_4 O1_4 -22.7(5) . . . . ?
C4_4 O1_4 C1_4 C2_4 -42.0(5) . . . . ?
O1_5 C1_5 C2_5 C3_5 36.2(10) . . . . ?
C1_5 O1_5 C4_5 C3_5 -11.2(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 -43.3(11) . . . . ?
C2_5 C3_5 C4_5 O1_5 33.7(12) . . . . ?
C4_5 O1_5 C1_5 C2_5 -15.7(9) . . . . ?
O1_6 C1_6 C2_6 C3_6 -31(3) . . . . ?
C1_6 O1_6 C4_6 C3_6 -26(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 14(3) . . . . ?
C2_6 C3_6 C4_6 O1_6 8(3) . . . . ?
C4_6 O1_6 C1_6 C2_6 34(2) . . . . ?
O1_7 C1_7 C2_7 C3_7 21.9(7) . . . . ?
C1_7 O1_7 C4_7 C3_7 -12.7(8) . . . . ?
C1_7 C2_7 C3_7 C4_7 -28.3(7) . . . . ?
C2_7 C3_7 C4_7 O1_7 25.6(8) . . . . ?
C4_7 O1_7 C1_7 C2_7 -6.2(7) . . . . ?
O1_8 C1_8 C2_8 C3_8 -44.6(12) . . . . ?
C1_8 O1_8 C4_8 C3_8 -20.2(14) . . . . ?
C1_8 C2_8 C3_8 C4_8 28.0(11) . . . . ?
C2_8 C3_8 C4_8 O1_8 -5.4(15) . . . . ?
C4_8 O1_8 C1_8 C2_8 38.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_rlacy13_abs
_database_code_depnum_ccdc_archive 'CCDC 1847484'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT411_rlacy13_abs         
;
PROBLEM: Short Inter H...H Contact  H9       ..H1B_1            1.95 Ang.
RESPONSE: This alert arises from treatment of a disordered THF solvent molecule.
;
# Added during the CSD deposition process: Tuesday 07 August 2018 10:33 PM
# end Validation Reply Form

_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H30 Br2 Mn2 O9 P2), C4 H8 O'
_chemical_formula_sum            'C86 H68 Br4 Mn4 O19 P4'
_chemical_formula_weight         2068.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         C41H30Br2Mn2O9P2
_chemical_oxdiff_usercomment     'Crystallized from THF/hexane'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   34.6154(3)
_cell_length_b                   26.4417(2)
_cell_length_c                   10.07570(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9222.19(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15903
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.9230
_cell_measurement_theta_min      2.0950
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    7.576
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 -6 0.1121
-22 -4 0 0.0188
-1 17 1 0.0028
17 11 0 0.0299
17 -11 0 0.0354
-4 -8 6 0.1098
-3 -17 0 0.0207
-5 16 -2 0.0366

_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.6837 -0.3226 -6.4935 0.1464 0.6095 0.7791
-21.8565 -3.9211 0.1744 0.1943 0.8116 -0.5510
-1.2669 17.0026 0.8302 -0.9996 0.0258 -0.0087
16.9994 10.9999 -0.0000 -0.6126 -0.6221 0.4708
17.0011 -11.0001 0.0000 0.6570 -0.6769 0.3052
-3.9993 -7.9997 6.0001 0.3351 -0.3364 -0.9303
-2.9988 -17.0000 0.0000 0.9771 0.0723 -0.1964
-5.0013 15.9999 -2.0000 -0.8894 0.3873 0.2659

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49545
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00 150.00   0.50    1.55    --   62.87  42.00 -28.00  284
  2  ω     84.00 114.00   0.50    2.00    --  125.75  42.00 -28.00   60
  3  ω    102.00 171.00   0.50    2.00    --  125.75  63.00 -30.00  138
  4  ω    133.00 178.00   0.50    2.00    --  125.75 111.00   0.00   90
  5  ω    111.00 178.00   0.50    2.00    --  125.75  63.00  30.00  134
  6  ω    123.00 149.00   0.50    2.00    --  125.75 -27.00  18.56   52
  7  ω    101.00 128.00   0.50    2.00    --  125.75 -62.00 -22.72   54
  8  ω     86.00 112.00   0.50    2.00    --  125.75 -27.00  18.56   52
  9  ω     83.00 121.00   0.50    2.00    --  125.75  50.00  90.00   76
 10  ω    104.00 129.00   0.50    2.00    --  125.75  80.00 153.00   50
 11  ω    120.00 170.00   0.50    2.00    --  125.75 111.00 150.00  100
 12  ω    107.00 178.00   0.50    2.00    --  125.75 111.00 -60.00  142
 13  ω    123.00 171.00   0.50    2.00    --  125.75  50.00-150.00   96
 14  ω    137.00 175.00   0.50    2.00    --  125.75 111.00-180.00   76
 15  ω    105.00 159.00   0.50    2.00    --  125.75  50.00-120.00  108
 16  ω    100.00 174.00   0.50    2.00    --  125.75 111.00-120.00  148
 17  ω     48.00  86.00   0.50    2.00    --  125.75  25.00  30.00   76
 18  ω     20.00  45.00   0.50    1.55    --   62.87  91.00  -5.90   50
 19  ω     15.00 151.00   0.50    1.55    --   62.87  80.00 153.00  272
 20  ω     67.00  95.00   0.50    2.00    --  125.75 -62.00 -22.72   56
 21  ω     80.00 113.00   0.50    2.00    --  125.75-111.00   0.00   66
 22  ω     48.00 138.00   0.50    2.00    --  125.75-157.00 159.00  180
 23  ω     38.00  87.00   0.50    2.00    --  125.75-119.00 -45.00   98
 24  ω     27.00 117.00   0.50    1.55    --   62.87-119.00 -45.00  180
 25  ω      1.00  53.00   0.50    0.39    --    0.00 -99.00-150.00  104
 26  ω    -48.00  89.00   0.50    0.39    --    0.00  80.00 153.00  274
 27  ω    -77.00 -27.00   0.50    2.00    -- -104.25 111.00-180.00  100
 28  ω   -152.00 -16.00   0.50    2.00    -- -104.25  80.00 153.00  272
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013031000
_diffrn_orient_matrix_UB_12      -0.0577085000
_diffrn_orient_matrix_UB_13      -0.0202198000
_diffrn_orient_matrix_UB_21      -0.0382028000
_diffrn_orient_matrix_UB_22      0.0024883000
_diffrn_orient_matrix_UB_23      -0.0782046000
_diffrn_orient_matrix_UB_31      0.0228234000
_diffrn_orient_matrix_UB_32      0.0075278000
_diffrn_orient_matrix_UB_33      -0.1297916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8061
_reflns_number_total             8739
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8739
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+21.3015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5
 0.84 with sigma of 0.02
 C4_1-C1_1
 2.18 with sigma of 0.02
 C4_2-C1_2
 2.18 with sigma of 0.02
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C4_2
 with sigma of 0.02
 O1_1-C1_1 \\sim O1_1-C4_1
 O1_2-C1_2 \\sim O1_2-C4_2
 with sigma of 0.02
 O1_1-C2_1 \\sim O1_1-C3_1
 O1_2-C2_2 \\sim O1_2-C3_2
 with sigma of 0.02
 C2_1-C4_1 \\sim C1_1-C3_1
 C2_2-C4_2 \\sim C1_2-C3_2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1_1 \\sim C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim O1_2 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O1_2) = Uanis(O1_1)
4. Rigid body (RIGU) restrains
 O1_1, C1_1, C2_1, C3_1, C4_1
 O1_2, C1_2, C2_2, C3_2, C4_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1_2, C1_2, C2_2, C3_2, C4_2} sigma for 1-2: 0.02, 1-3: 0.02
as
{O1_1, C1_1, C2_1, C3_1, C4_1}
6. Others
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=0.5*(1-FVAR(2))
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=0.5*FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C25(H25A,H25B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,
 H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C21(H21), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
7.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.63208(2) 0.35093(2) 0.14321(4) 0.02934(11) Uani 1 1 d . . . . .
Br2 Br 0.57285(2) 0.59301(2) 0.13547(3) 0.02608(11) Uani 1 1 d . . . . .
Mn1 Mn 0.68433(2) 0.34124(2) 0.31541(6) 0.02214(13) Uani 1 1 d . . . . .
Mn2 Mn 0.58823(2) 0.65710(2) 0.31217(5) 0.02145(13) Uani 1 1 d . . . . .
P1 P 0.66116(2) 0.41418(3) 0.42336(8) 0.01939(17) Uani 1 1 d . . . . .
P2 P 0.53064(2) 0.63301(3) 0.41818(8) 0.01867(17) Uani 1 1 d . . . . .
O1 O 0.75104(8) 0.32132(11) 0.4867(3) 0.0384(6) Uani 1 1 d . . . . .
O2 O 0.70413(9) 0.24666(11) 0.1706(3) 0.0453(7) Uani 1 1 d . . . . .
O3 O 0.63117(8) 0.27985(10) 0.4810(3) 0.0380(7) Uani 1 1 d . . . . .
O4 O 0.73261(8) 0.41014(10) 0.1438(3) 0.0355(6) Uani 1 1 d . . . . .
O5 O 0.56493(7) 0.48665(9) 0.2935(2) 0.0229(5) Uani 1 1 d D . . . .
H5 H 0.5653(8) 0.5154(8) 0.259(4) 0.028 Uiso 1 1 d DR . . . .
O6 O 0.60828(9) 0.74056(10) 0.4918(3) 0.0382(7) Uani 1 1 d . . . . .
O7 O 0.65987(9) 0.67880(13) 0.1594(3) 0.0482(8) Uani 1 1 d . . . . .
O8 O 0.54015(8) 0.72666(10) 0.1417(3) 0.0346(6) Uani 1 1 d . . . . .
O9 O 0.63383(8) 0.58216(10) 0.4719(3) 0.0351(6) Uani 1 1 d . . . . .
C1 C 0.72433(10) 0.33070(13) 0.4246(4) 0.0268(7) Uani 1 1 d . . . . .
C2 C 0.69728(11) 0.28302(15) 0.2227(4) 0.0310(8) Uani 1 1 d . . . . .
C3 C 0.65053(11) 0.30228(13) 0.4199(4) 0.0259(7) Uani 1 1 d . . . . .
C4 C 0.71478(10) 0.38393(14) 0.2081(4) 0.0275(7) Uani 1 1 d . . . . .
C5 C 0.67373(9) 0.42338(13) 0.5971(3) 0.0237(7) Uani 1 1 d . . . . .
C6 C 0.67554(10) 0.38086(14) 0.6796(4) 0.0280(8) Uani 1 1 d . . . . .
H6 H 0.675023 0.347944 0.641831 0.034 Uiso 1 1 calc R . . . .
C7 C 0.67806(11) 0.38654(17) 0.8156(4) 0.0350(9) Uani 1 1 d . . . . .
H7 H 0.678973 0.357549 0.871194 0.042 Uiso 1 1 calc R . . . .
C8 C 0.67927(13) 0.43441(19) 0.8710(4) 0.0426(10) Uani 1 1 d . . . . .
H8 H 0.680748 0.438215 0.964587 0.051 Uiso 1 1 calc R . . . .
C9 C 0.67834(13) 0.47619(18) 0.7914(5) 0.0424(10) Uani 1 1 d . . . . .
H9 H 0.679851 0.508855 0.830326 0.051 Uiso 1 1 calc R . . . .
C10 C 0.67524(11) 0.47174(15) 0.6548(4) 0.0323(8) Uani 1 1 d . . . . .
H10 H 0.674139 0.501103 0.600568 0.039 Uiso 1 1 calc R . . . .
C11 C 0.67632(11) 0.47184(13) 0.3397(4) 0.0269(7) Uani 1 1 d . . . . .
C12 C 0.71213(12) 0.49378(15) 0.3719(4) 0.0365(9) Uani 1 1 d . . . . .
H12 H 0.726889 0.481010 0.444016 0.044 Uiso 1 1 calc R . . . .
C13 C 0.72578(13) 0.53440(17) 0.2974(5) 0.0487(12) Uani 1 1 d . . . . .
H13 H 0.749789 0.549645 0.319437 0.058 Uiso 1 1 calc R . . . .
C14 C 0.70456(14) 0.55262(18) 0.1914(5) 0.0517(13) Uani 1 1 d . . . . .
H14 H 0.714177 0.580207 0.140804 0.062 Uiso 1 1 calc R . . . .
C15 C 0.66929(12) 0.53092(15) 0.1582(4) 0.0377(9) Uani 1 1 d . . . . .
H15 H 0.654946 0.543569 0.084952 0.045 Uiso 1 1 calc R . . . .
C16 C 0.65501(11) 0.49061(14) 0.2324(4) 0.0276(8) Uani 1 1 d . . . . .
H16 H 0.630831 0.475867 0.210255 0.033 Uiso 1 1 calc R . . . .
C17 C 0.60760(9) 0.41379(12) 0.4303(3) 0.0199(6) Uani 1 1 d . . . . .
H17A H 0.597907 0.412995 0.337907 0.024 Uiso 1 1 calc R . . . .
H17B H 0.599530 0.381730 0.472853 0.024 Uiso 1 1 calc R . . . .
C18 C 0.58722(9) 0.45649(12) 0.5014(3) 0.0182(6) Uani 1 1 d . . . . .
C19 C 0.58630(10) 0.45831(13) 0.6397(3) 0.0220(7) Uani 1 1 d . . . . .
H19 H 0.599982 0.433440 0.688844 0.026 Uiso 1 1 calc R . . . .
C20 C 0.56588(10) 0.49554(13) 0.7077(3) 0.0235(7) Uani 1 1 d . . . . .
C21 C 0.54491(10) 0.53039(12) 0.6342(3) 0.0222(7) Uani 1 1 d . . . . .
H21 H 0.530323 0.555416 0.679626 0.027 Uiso 1 1 calc R . . . .
C22 C 0.54454(9) 0.52989(12) 0.4949(3) 0.0186(6) Uani 1 1 d . . . . .
C23 C 0.56608(9) 0.49252(12) 0.4295(3) 0.0188(6) Uani 1 1 d . . . . .
C24 C 0.56559(14) 0.49703(16) 0.8578(4) 0.0357(9) Uani 1 1 d . . . . .
H24A H 0.582239 0.524593 0.888722 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.575189 0.464796 0.892649 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.539146 0.502675 0.889230 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.51804(9) 0.56489(11) 0.4202(3) 0.0194(6) Uani 1 1 d . . . . .
H25A H 0.491814 0.561486 0.458365 0.023 Uiso 1 1 calc R . . . .
H25B H 0.516685 0.553040 0.327084 0.023 Uiso 1 1 calc R . . . .
C26 C 0.52438(10) 0.64847(11) 0.5929(3) 0.0217(7) Uani 1 1 d . . . . .
C27 C 0.55620(11) 0.65527(12) 0.6761(3) 0.0237(7) Uani 1 1 d . . . . .
H27 H 0.581450 0.657282 0.639540 0.028 Uiso 1 1 calc R . . . .
C28 C 0.55091(12) 0.65909(14) 0.8126(4) 0.0316(8) Uani 1 1 d . . . . .
H28 H 0.572595 0.664016 0.868938 0.038 Uiso 1 1 calc R . . . .
C29 C 0.51426(13) 0.65578(15) 0.8669(4) 0.0343(9) Uani 1 1 d . . . . .
H29 H 0.510900 0.657986 0.960292 0.041 Uiso 1 1 calc R . . . .
C30 C 0.48263(12) 0.64927(15) 0.7854(4) 0.0331(8) Uani 1 1 d . . . . .
H30 H 0.457431 0.647416 0.822485 0.040 Uiso 1 1 calc R . . . .
C31 C 0.48771(11) 0.64544(13) 0.6494(4) 0.0276(7) Uani 1 1 d . . . . .
H31 H 0.465856 0.640671 0.593747 0.033 Uiso 1 1 calc R . . . .
C32 C 0.48808(10) 0.65990(13) 0.3380(4) 0.0246(7) Uani 1 1 d . . . . .
C33 C 0.47310(12) 0.70658(14) 0.3779(4) 0.0337(9) Uani 1 1 d . . . . .
H33 H 0.484572 0.724151 0.450072 0.040 Uiso 1 1 calc R . . . .
C34 C 0.44170(13) 0.72737(17) 0.3129(5) 0.0449(11) Uani 1 1 d . . . . .
H34 H 0.431552 0.758962 0.341147 0.054 Uiso 1 1 calc R . . . .
C35 C 0.42494(13) 0.70220(19) 0.2064(5) 0.0480(12) Uani 1 1 d . . . . .
H35 H 0.403085 0.716331 0.163065 0.058 Uiso 1 1 calc R . . . .
C36 C 0.44012(13) 0.65631(17) 0.1631(4) 0.0398(10) Uani 1 1 d . . . . .
H36 H 0.429075 0.639515 0.088837 0.048 Uiso 1 1 calc R . . . .
C37 C 0.47157(11) 0.63513(14) 0.2290(4) 0.0288(8) Uani 1 1 d . . . . .
H37 H 0.481874 0.603730 0.199910 0.035 Uiso 1 1 calc R . . . .
C38 C 0.59950(10) 0.70739(13) 0.4247(4) 0.0276(8) Uani 1 1 d . . . . .
C39 C 0.63244(11) 0.67092(15) 0.2164(4) 0.0312(8) Uani 1 1 d . . . . .
C40 C 0.55857(11) 0.70134(13) 0.2069(4) 0.0270(7) Uani 1 1 d . . . . .
C41 C 0.61556(10) 0.60960(13) 0.4108(4) 0.0253(7) Uani 1 1 d . . . . .
O1_1 O 0.6575(4) 0.6300(5) 0.8283(16) 0.066(3) Uani 0.320(6) 1 d D U P A 1
C1_1 C 0.6950(3) 0.6150(5) 0.797(2) 0.073(5) Uani 0.320(6) 1 d D U P A 1
H1A_1 H 0.712455 0.624589 0.870549 0.088 Uiso 0.320(6) 1 calc R . P A 1
H1B_1 H 0.695706 0.577721 0.788440 0.088 Uiso 0.320(6) 1 calc R . P A 1
C2_1 C 0.7098(5) 0.6376(7) 0.672(2) 0.083(5) Uani 0.320(6) 1 d D U P A 1
H2A_1 H 0.737671 0.645467 0.679406 0.099 Uiso 0.320(6) 1 calc R . P A 1
H2B_1 H 0.705594 0.614701 0.596039 0.099 Uiso 0.320(6) 1 calc R . P A 1
C3_1 C 0.6875(6) 0.6827(7) 0.659(2) 0.080(5) Uani 0.320(6) 1 d D U P A 1
H3A_1 H 0.672672 0.682531 0.575103 0.095 Uiso 0.320(6) 1 calc R . P A 1
H3B_1 H 0.704247 0.712993 0.661309 0.095 Uiso 0.320(6) 1 calc R . P A 1
C4_1 C 0.6614(5) 0.6815(5) 0.7748(19) 0.060(4) Uani 0.320(6) 1 d D U P A 1
H4A_1 H 0.635656 0.694215 0.748254 0.072 Uiso 0.320(6) 1 calc R . P A 1
H4B_1 H 0.671642 0.704087 0.844748 0.072 Uiso 0.320(6) 1 calc R . P A 1
O1_2 O 0.6614(7) 0.6193(9) 0.791(3) 0.066(3) Uani 0.180(6) 1 d D U P A 2
C1_2 C 0.6651(8) 0.6704(12) 0.747(3) 0.072(7) Uani 0.180(6) 1 d D U P A 2
H1A_2 H 0.672042 0.670129 0.651697 0.086 Uiso 0.180(6) 1 calc R . P A 2
H1B_2 H 0.639647 0.687162 0.755395 0.086 Uiso 0.180(6) 1 calc R . P A 2
C2_2 C 0.6939(8) 0.7004(8) 0.819(3) 0.069(7) Uani 0.180(6) 1 d D U P A 2
H2A_2 H 0.708195 0.723276 0.758915 0.083 Uiso 0.180(6) 1 calc R . P A 2
H2B_2 H 0.681808 0.720563 0.890881 0.083 Uiso 0.180(6) 1 calc R . P A 2
C3_2 C 0.7190(7) 0.6611(10) 0.873(3) 0.073(7) Uani 0.180(6) 1 d D U P A 2
H3A_2 H 0.730718 0.671200 0.958617 0.088 Uiso 0.180(6) 1 calc R . P A 2
H3B_2 H 0.739635 0.651437 0.809721 0.088 Uiso 0.180(6) 1 calc R . P A 2
C4_2 C 0.6898(6) 0.6199(8) 0.890(3) 0.076(7) Uani 0.180(6) 1 d D U P A 2
H4A_2 H 0.703246 0.586858 0.890127 0.091 Uiso 0.180(6) 1 calc R . P A 2
H4B_2 H 0.677063 0.623953 0.977343 0.091 Uiso 0.180(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5192(7) . ?
Br2 Mn2 2.5148(6) . ?
Mn1 P1 2.3549(10) . ?
Mn1 C1 1.790(4) . ?
Mn1 C2 1.856(4) . ?
Mn1 C3 1.881(4) . ?
Mn1 C4 1.885(4) . ?
Mn2 P2 2.3496(10) . ?
Mn2 C38 1.791(4) . ?
Mn2 C39 1.845(4) . ?
Mn2 C40 1.884(4) . ?
Mn2 C41 1.860(4) . ?
P1 C5 1.820(4) . ?
P1 C11 1.820(4) . ?
P1 C17 1.855(3) . ?
P2 C25 1.853(3) . ?
P2 C26 1.821(3) . ?
P2 C32 1.825(4) . ?
O1 C1 1.143(5) . ?
O2 C2 1.121(5) . ?
O3 C3 1.086(5) . ?
O4 C4 1.132(5) . ?
O5 H5 0.834(19) . ?
O5 C23 1.380(4) . ?
O6 C38 1.148(5) . ?
O7 C39 1.129(5) . ?
O8 C40 1.134(5) . ?
O9 C41 1.143(4) . ?
C5 C6 1.399(5) . ?
C5 C10 1.405(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(5) . ?
C11 C16 1.399(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.512(4) . ?
C18 C19 1.395(5) . ?
C18 C23 1.403(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 C21 1.387(5) . ?
C20 C24 1.513(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(4) . ?
C22 C23 1.402(4) . ?
C22 C25 1.505(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.396(5) . ?
C26 C31 1.393(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(5) . ?
C32 C37 1.401(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(5) . ?
C37 H37 0.9500 . ?
O1_1 C1_1 1.396(13) . ?
O1_1 C4_1 1.470(15) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.479(17) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C3_1 1.424(17) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.475(17) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O1_2 C1_2 1.428(16) . ?
O1_2 C4_2 1.396(17) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C1_2 C2_2 1.468(18) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C2_2 C3_2 1.460(18) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.497(18) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?

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
P1 Mn1 Br1 89.45(3) . . ?
C1 Mn1 Br1 173.85(12) . . ?
C1 Mn1 P1 96.14(12) . . ?
C1 Mn1 C2 89.62(17) . . ?
C1 Mn1 C3 92.97(16) . . ?
C1 Mn1 C4 90.75(16) . . ?
C2 Mn1 Br1 84.90(12) . . ?
C2 Mn1 P1 173.82(12) . . ?
C2 Mn1 C3 88.73(15) . . ?
C2 Mn1 C4 94.18(16) . . ?
C3 Mn1 Br1 89.70(11) . . ?
C3 Mn1 P1 88.75(10) . . ?
C3 Mn1 C4 175.30(16) . . ?
C4 Mn1 Br1 86.88(11) . . ?
C4 Mn1 P1 87.99(11) . . ?
P2 Mn2 Br2 87.68(3) . . ?
C38 Mn2 Br2 174.18(12) . . ?
C38 Mn2 P2 95.63(12) . . ?
C38 Mn2 C39 90.20(17) . . ?
C38 Mn2 C40 90.82(16) . . ?
C38 Mn2 C41 93.00(16) . . ?
C39 Mn2 Br2 86.49(13) . . ?
C39 Mn2 P2 174.17(13) . . ?
C39 Mn2 C40 91.98(16) . . ?
C39 Mn2 C41 89.50(16) . . ?
C40 Mn2 Br2 84.51(11) . . ?
C40 Mn2 P2 87.82(11) . . ?
C41 Mn2 Br2 91.76(11) . . ?
C41 Mn2 P2 90.32(11) . . ?
C41 Mn2 C40 175.90(16) . . ?
C5 P1 Mn1 118.18(11) . . ?
C5 P1 C11 105.36(17) . . ?
C5 P1 C17 101.73(15) . . ?
C11 P1 Mn1 111.95(12) . . ?
C11 P1 C17 108.09(15) . . ?
C17 P1 Mn1 110.68(10) . . ?
C25 P2 Mn2 117.91(11) . . ?
C26 P2 Mn2 118.68(12) . . ?
C26 P2 C25 100.35(15) . . ?
C26 P2 C32 104.14(16) . . ?
C32 P2 Mn2 112.22(12) . . ?
C32 P2 C25 101.16(15) . . ?
C23 O5 H5 108(3) . . ?
O1 C1 Mn1 174.4(3) . . ?
O2 C2 Mn1 176.9(4) . . ?
O3 C3 Mn1 179.5(4) . . ?
O4 C4 Mn1 178.9(3) . . ?
C6 C5 P1 118.3(3) . . ?
C6 C5 C10 118.9(3) . . ?
C10 C5 P1 121.9(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 120.3 . . ?
C9 C10 C5 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C12 C11 P1 119.5(3) . . ?
C16 C11 P1 120.2(3) . . ?
C16 C11 C12 119.8(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
P1 C17 H17A 107.6 . . ?
P1 C17 H17B 107.6 . . ?
H17A C17 H17B 107.1 . . ?
C18 C17 P1 118.7(2) . . ?
C18 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 C23 118.7(3) . . ?
C23 C18 C17 120.4(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C24 120.9(3) . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 C24 120.8(3) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C25 120.0(3) . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 C25 121.5(3) . . ?
O5 C23 C18 116.8(3) . . ?
O5 C23 C22 122.1(3) . . ?
C22 C23 C18 120.9(3) . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25A 108.0 . . ?
P2 C25 H25B 108.0 . . ?
C22 C25 P2 117.3(2) . . ?
C22 C25 H25A 108.0 . . ?
C22 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C27 C26 P2 121.0(3) . . ?
C31 C26 P2 119.4(3) . . ?
C31 C26 C27 118.8(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P2 121.1(3) . . ?
C33 C32 C37 119.1(3) . . ?
C37 C32 P2 119.6(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.3(4) . . ?
C36 C37 H37 119.8 . . ?
O6 C38 Mn2 176.1(3) . . ?
O7 C39 Mn2 178.7(4) . . ?
O8 C40 Mn2 177.8(3) . . ?
O9 C41 Mn2 176.5(3) . . ?
C1_1 O1_1 C4_1 95.3(10) . . ?
O1_1 C1_1 H1A_1 108.9 . . ?
O1_1 C1_1 H1B_1 108.9 . . ?
H1A_1 C1_1 H1B_1 107.7 . . ?
C2_1 C1_1 O1_1 113.5(10) . . ?
C2_1 C1_1 H1A_1 108.9 . . ?
C2_1 C1_1 H1B_1 108.9 . . ?
C1_1 C2_1 H2A_1 111.1 . . ?
C1_1 C2_1 H2B_1 111.1 . . ?
H2A_1 C2_1 H2B_1 109.1 . . ?
C3_1 C2_1 C1_1 103.3(8) . . ?
C3_1 C2_1 H2A_1 111.1 . . ?
C3_1 C2_1 H2B_1 111.1 . . ?
C2_1 C3_1 H3A_1 111.0 . . ?
C2_1 C3_1 H3B_1 111.0 . . ?
C2_1 C3_1 C4_1 103.9(8) . . ?
H3A_1 C3_1 H3B_1 109.0 . . ?
C4_1 C3_1 H3A_1 111.0 . . ?
C4_1 C3_1 H3B_1 111.0 . . ?
O1_1 C4_1 H4A_1 109.3 . . ?
O1_1 C4_1 H4B_1 109.3 . . ?
C3_1 C4_1 O1_1 111.5(9) . . ?
C3_1 C4_1 H4A_1 109.3 . . ?
C3_1 C4_1 H4B_1 109.3 . . ?
H4A_1 C4_1 H4B_1 108.0 . . ?
C4_2 O1_2 C1_2 98.6(13) . . ?
O1_2 C1_2 H1A_2 108.6 . . ?
O1_2 C1_2 H1B_2 108.6 . . ?
H1A_2 C1_2 H1B_2 107.6 . . ?
C2_2 C1_2 O1_2 114.6(10) . . ?
C2_2 C1_2 H1A_2 108.6 . . ?
C2_2 C1_2 H1B_2 108.6 . . ?
C1_2 C2_2 H2A_2 111.4 . . ?
C1_2 C2_2 H2B_2 111.4 . . ?
H2A_2 C2_2 H2B_2 109.3 . . ?
C3_2 C2_2 C1_2 101.7(10) . . ?
C3_2 C2_2 H2A_2 111.4 . . ?
C3_2 C2_2 H2B_2 111.4 . . ?
C2_2 C3_2 H3A_2 111.9 . . ?
C2_2 C3_2 H3B_2 112.0 . . ?
C2_2 C3_2 C4_2 99.1(10) . . ?
H3A_2 C3_2 H3B_2 109.6 . . ?
C4_2 C3_2 H3A_2 112.0 . . ?
C4_2 C3_2 H3B_2 111.9 . . ?
O1_2 C4_2 C3_2 113.7(12) . . ?
O1_2 C4_2 H4A_2 108.8 . . ?
O1_2 C4_2 H4B_2 108.8 . . ?
C3_2 C4_2 H4A_2 108.8 . . ?
C3_2 C4_2 H4B_2 108.8 . . ?
H4A_2 C4_2 H4B_2 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C5 C6 -36.6(3) . . . . ?
Mn1 P1 C5 C10 154.2(3) . . . . ?
Mn1 P1 C11 C12 -87.2(3) . . . . ?
Mn1 P1 C11 C16 84.7(3) . . . . ?
Mn1 P1 C17 C18 177.4(2) . . . . ?
Mn2 P2 C25 C22 64.5(3) . . . . ?
Mn2 P2 C26 C27 -25.4(3) . . . . ?
Mn2 P2 C26 C31 165.1(2) . . . . ?
Mn2 P2 C32 C33 -90.8(3) . . . . ?
Mn2 P2 C32 C37 85.0(3) . . . . ?
P1 C5 C6 C7 -168.4(3) . . . . ?
P1 C5 C10 C9 168.9(3) . . . . ?
P1 C11 C12 C13 172.5(3) . . . . ?
P1 C11 C16 C15 -171.9(3) . . . . ?
P1 C17 C18 C19 -75.9(4) . . . . ?
P1 C17 C18 C23 109.7(3) . . . . ?
P2 C26 C27 C28 -169.8(3) . . . . ?
P2 C26 C31 C30 170.0(3) . . . . ?
P2 C32 C33 C34 177.6(3) . . . . ?
P2 C32 C37 C36 -177.2(3) . . . . ?
C5 P1 C11 C12 42.5(3) . . . . ?
C5 P1 C11 C16 -145.7(3) . . . . ?
C5 P1 C17 C18 50.9(3) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C6 C5 C10 C9 -0.2(5) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C8 C9 C10 1.6(7) . . . . ?
C8 C9 C10 C5 -1.2(6) . . . . ?
C10 C5 C6 C7 1.1(5) . . . . ?
C11 P1 C5 C6 -162.5(3) . . . . ?
C11 P1 C5 C10 28.3(3) . . . . ?
C11 P1 C17 C18 -59.7(3) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C12 C11 C16 C15 -0.1(6) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C15 C16 C11 -0.4(6) . . . . ?
C16 C11 C12 C13 0.7(6) . . . . ?
C17 P1 C5 C6 84.8(3) . . . . ?
C17 P1 C5 C10 -84.4(3) . . . . ?
C17 P1 C11 C12 150.7(3) . . . . ?
C17 P1 C11 C16 -37.5(3) . . . . ?
C17 C18 C19 C20 -176.2(3) . . . . ?
C17 C18 C23 O5 0.2(4) . . . . ?
C17 C18 C23 C22 174.9(3) . . . . ?
C18 C19 C20 C21 2.4(5) . . . . ?
C18 C19 C20 C24 -179.4(3) . . . . ?
C19 C18 C23 O5 -174.3(3) . . . . ?
C19 C18 C23 C22 0.3(5) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C20 C21 C22 C25 173.4(3) . . . . ?
C21 C22 C23 O5 174.7(3) . . . . ?
C21 C22 C23 C18 0.4(5) . . . . ?
C21 C22 C25 P2 72.6(4) . . . . ?
C23 C18 C19 C20 -1.7(5) . . . . ?
C23 C22 C25 P2 -114.5(3) . . . . ?
C24 C20 C21 C22 -179.8(3) . . . . ?
C25 P2 C26 C27 104.6(3) . . . . ?
C25 P2 C26 C31 -64.9(3) . . . . ?
C25 P2 C32 C33 142.7(3) . . . . ?
C25 P2 C32 C37 -41.6(3) . . . . ?
C25 C22 C23 O5 1.7(5) . . . . ?
C25 C22 C23 C18 -172.7(3) . . . . ?
C26 P2 C25 C22 -66.0(3) . . . . ?
C26 P2 C32 C33 38.9(3) . . . . ?
C26 P2 C32 C37 -145.4(3) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C26 C31 C30 0.3(5) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C29 C30 C31 C26 -0.5(6) . . . . ?
C31 C26 C27 C28 -0.3(5) . . . . ?
C32 P2 C25 C22 -172.8(3) . . . . ?
C32 P2 C26 C27 -151.0(3) . . . . ?
C32 P2 C26 C31 39.5(3) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C32 C37 C36 -1.3(6) . . . . ?
C33 C34 C35 C36 -1.1(7) . . . . ?
C34 C35 C36 C37 1.6(7) . . . . ?
C35 C36 C37 C32 -0.4(6) . . . . ?
C37 C32 C33 C34 1.8(6) . . . . ?
O1_1 C1_1 C2_1 C3_1 24(2) . . . . ?
C1_1 O1_1 C4_1 C3_1 33(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1(2) . . . . ?
C2_1 C3_1 C4_1 O1_1 -21(2) . . . . ?
C4_1 O1_1 C1_1 C2_1 -34(2) . . . . ?
O1_2 C1_2 C2_2 C3_2 23(4) . . . . ?
C1_2 O1_2 C4_2 C3_2 -21(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -31(3) . . . . ?
C2_2 C3_2 C4_2 O1_2 35(3) . . . . ?
C4_2 O1_2 C1_2 C2_2 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.293
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_rlacy8_abs
_database_code_depnum_ccdc_archive 'CCDC 1847483'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H58 Mn2 O8 P4, 6(C4 H8 O)'
_chemical_formula_sum            'C96 H106 Mn2 O14 P4'
_chemical_formula_weight         1717.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         MnO7P2C48H53
_chemical_oxdiff_usercomment     'Crystallized from THF/hexanes.'
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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.0462(5)
_cell_length_b                   14.1147(2)
_cell_length_c                   25.4480(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.095(2)
_cell_angle_gamma                90
_cell_volume                     8540.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27056
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.6590
_cell_measurement_theta_min      2.1390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 7 33 0.0782
-29 -7 28 0.1070
-15 -14 -12 0.1141
26 3 -33 0.1290
17 18 -6 0.0534
8 -10 -31 0.0919
-16 -18 4 0.1144
-22 -13 23 0.1040
-1 3 -32 0.0871
-22 14 20 0.0649
22 -15 -18 0.1068
-8 -8 -26 0.1045
34 5 -5 0.1046
-10 -15 24 0.0704
-1 -20 -1 0.0885
2 -9 28 0.0580
17 -17 -12 0.0938
17 -14 -24 0.0933

_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.164
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.2891 7.4137 32.9413 -0.0230 -0.0948 0.9952
-28.8743 -7.0906 28.0488 0.1866 0.7793 0.5983
-14.7435 -14.4549 -12.4073 0.1881 0.7840 -0.5916
25.5079 2.8247 -33.2637 -0.1354 -0.5659 -0.8133
17.0844 17.6172 -5.8549 0.0780 -0.9861 0.1470
7.5095 -9.7148 -30.7786 -0.0178 0.2197 -0.9754
-16.3737 -17.7668 4.1859 -0.0774 0.9780 -0.1935
-22.1211 -13.4978 22.6269 -0.0733 0.9283 0.3644
-1.0001 3.0000 -32.0002 0.5344 -0.1742 -0.8286
-22.0002 14.0000 20.0001 0.6438 -0.2005 0.7190
22.0002 -15.0000 -18.0001 -0.6958 0.2454 -0.6799
-8.0002 -8.0000 -26.0001 0.3594 0.3915 -0.8492
34.0004 5.0000 -5.0001 -0.6832 -0.7225 0.0083
-10.0001 -15.0000 24.0002 -0.4414 0.8113 0.4026
-1.0000 -20.0000 -0.9999 -0.4586 0.8286 -0.3391
2.0001 -9.0000 28.0002 -0.6553 0.3957 0.6285
17.0001 -17.0000 -12.0000 -0.6982 0.4142 -0.5571
17.0001 -14.0000 -24.0001 -0.4608 0.2668 -0.8381

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50   20.50    --    5.32  37.00  60.00   52
  2  ω      6.00  35.00   0.50   20.50    --    5.32-100.00  68.00   58
  3  ω    -24.00  25.00   0.50   20.50    --   -6.42-100.00  68.00   98
  4  ω    -26.00  37.00   0.50   20.50    --    5.32 -99.00  30.00  126
  5  ω    -23.00  23.00   0.50   20.50    --    5.32 -99.00 -90.00   92
  6  ω    -16.00  26.00   0.50   20.50    --   -6.42 -99.00-180.00   84
  7  ω    -26.00  26.00   0.50   20.50    --   -6.42 -99.00-120.00  104
  8  ω    -66.00   0.00   0.50   20.50    --    5.32 -37.00-150.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257496000
_diffrn_orient_matrix_UB_12      0.0248940000
_diffrn_orient_matrix_UB_13      -0.0135611000
_diffrn_orient_matrix_UB_21      -0.0149436000
_diffrn_orient_matrix_UB_22      -0.0407853000
_diffrn_orient_matrix_UB_23      0.0020885000
_diffrn_orient_matrix_UB_31      0.0019797000
_diffrn_orient_matrix_UB_32      0.0154922000
_diffrn_orient_matrix_UB_33      0.0272840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8320
_reflns_number_total             9407
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9407
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+16.4297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O7 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim O7A \\sim C45A \\sim C46A
\\sim C47A \\sim C48A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3. Rigid body (RIGU) restrains
 O7, C45, C46, C47, C48, O7A, C45A, C46A, C47A, C48A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O7, C45, C46, C47, C48} sigma for 1-2: 0.02, 1-3: 0.04
{O7A, C48A, C47A, C46A, C45A} sigma for 1-2: 0.02, 1-3: 0.04
as
{O7A, C45A, C46A, C47A, C48A}
5. Others
 Sof(O7A)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(O7)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C23(H23A,H23B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C45A(H45C,H45D), C46A(H46C,H46D), C47A(H47C,H47D),
 C48A(H48C,H48D), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
6.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.61068(2) 0.18956(2) 0.47652(2) 0.01637(8) Uani 1 1 d . . . . .
P1 P 0.53220(2) 0.26077(3) 0.41191(2) 0.01729(11) Uani 1 1 d . . . . .
P2 P 0.80758(2) 0.38450(3) 0.46217(2) 0.01645(10) Uani 1 1 d . . . . .
O1 O 0.63497(6) 0.34354(11) 0.56461(6) 0.0315(3) Uani 1 1 d . . . . .
O2 O 0.54508(6) 0.07809(11) 0.52517(7) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.60081(7) 0.05853(11) 0.38105(6) 0.0321(3) Uani 1 1 d . . . . .
O4 O 0.65856(5) 0.27016(9) 0.44529(6) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.62413(8) 0.28493(14) 0.53098(8) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.57071(8) 0.12077(13) 0.50546(8) 0.0219(4) Uani 1 1 d . . . . .
C3 C 0.60408(7) 0.10609(13) 0.41846(8) 0.0215(4) Uani 1 1 d . . . . .
C4 C 0.47751(7) 0.18161(13) 0.36403(8) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.44374(9) 0.13342(16) 0.38562(9) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.449427 0.142075 0.424634 0.037 Uiso 1 1 calc R . . . .
C6 C 0.40182(9) 0.07282(17) 0.35063(10) 0.0346(5) Uani 1 1 d . . . . .
H6 H 0.379001 0.040388 0.365905 0.042 Uiso 1 1 calc R . . . .
C7 C 0.39291(9) 0.05912(16) 0.29387(10) 0.0320(5) Uani 1 1 d . . . . .
H7 H 0.363504 0.018863 0.269743 0.038 Uiso 1 1 calc R . . . .
C8 C 0.42714(10) 0.10451(19) 0.27276(10) 0.0403(5) Uani 1 1 d . . . . .
H8 H 0.422161 0.093861 0.234116 0.048 Uiso 1 1 calc R . . . .
C9 C 0.46898(9) 0.16584(18) 0.30736(9) 0.0339(5) Uani 1 1 d . . . . .
H9 H 0.492006 0.197323 0.291963 0.041 Uiso 1 1 calc R . . . .
C10 C 0.49130(7) 0.33875(13) 0.43726(8) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.49201(8) 0.32610(14) 0.49183(9) 0.0248(4) Uani 1 1 d . . . . .
H11 H 0.515382 0.278663 0.516581 0.030 Uiso 1 1 calc R . . . .
C12 C 0.45886(8) 0.38221(15) 0.51041(9) 0.0273(4) Uani 1 1 d . . . . .
H12 H 0.459763 0.372978 0.547760 0.033 Uiso 1 1 calc R . . . .
C13 C 0.42462(8) 0.45128(15) 0.47493(9) 0.0279(4) Uani 1 1 d . . . . .
H13 H 0.401986 0.489672 0.487672 0.033 Uiso 1 1 calc R . . . .
C14 C 0.42356(9) 0.46416(16) 0.42021(9) 0.0327(5) Uani 1 1 d . . . . .
H14 H 0.400206 0.511837 0.395687 0.039 Uiso 1 1 calc R . . . .
C15 C 0.45625(9) 0.40810(15) 0.40120(9) 0.0275(4) Uani 1 1 d . . . . .
H15 H 0.454808 0.416875 0.363613 0.033 Uiso 1 1 calc R . . . .
C16 C 0.55267(7) 0.33190(13) 0.36338(8) 0.0206(4) Uani 1 1 d . . . . .
H16A H 0.565693 0.289496 0.340320 0.025 Uiso 1 1 calc R . . . .
H16B H 0.519608 0.367477 0.336532 0.025 Uiso 1 1 calc R . . . .
C17 C 0.59867(7) 0.40007(13) 0.39652(8) 0.0195(3) Uani 1 1 d . . . . .
C18 C 0.59126(8) 0.49751(14) 0.38741(8) 0.0219(4) Uani 1 1 d . . . . .
H18 H 0.555376 0.521122 0.362529 0.026 Uiso 1 1 calc R . . . .
C19 C 0.63524(8) 0.56099(13) 0.41395(8) 0.0224(4) Uani 1 1 d . . . . .
C20 C 0.68763(8) 0.52366(13) 0.44866(8) 0.0206(4) Uani 1 1 d . . . . .
H20 H 0.718231 0.565899 0.466670 0.025 Uiso 1 1 calc R . . . .
C21 C 0.69694(7) 0.42664(13) 0.45801(8) 0.0188(3) Uani 1 1 d . . . . .
C22 C 0.65125(7) 0.36285(13) 0.43440(8) 0.0184(3) Uani 1 1 d . . . . .
C23 C 0.75480(7) 0.38902(12) 0.49363(8) 0.0184(3) Uani 1 1 d . . . . .
H23A H 0.750419 0.323881 0.505621 0.022 Uiso 1 1 calc R . . . .
H23B H 0.770861 0.427833 0.529059 0.022 Uiso 1 1 calc R . . . .
C24 C 0.77618(7) 0.32852(13) 0.39152(8) 0.0195(3) Uani 1 1 d . . . . .
C25 C 0.73259(8) 0.26303(14) 0.37732(8) 0.0235(4) Uani 1 1 d . . . . .
H25 H 0.714735 0.252622 0.402748 0.028 Uiso 1 1 calc R . . . .
C26 C 0.71516(9) 0.21276(16) 0.32580(9) 0.0319(4) Uani 1 1 d . . . . .
H26 H 0.685534 0.167920 0.316434 0.038 Uiso 1 1 calc R . . . .
C27 C 0.74050(10) 0.22742(17) 0.28818(9) 0.0356(5) Uani 1 1 d . . . . .
H27 H 0.728167 0.193176 0.253029 0.043 Uiso 1 1 calc R . . . .
C28 C 0.78410(9) 0.29250(17) 0.30204(9) 0.0321(4) Uani 1 1 d . . . . .
H28 H 0.801715 0.302629 0.276372 0.039 Uiso 1 1 calc R . . . .
C29 C 0.80190(8) 0.34255(15) 0.35316(8) 0.0252(4) Uani 1 1 d . . . . .
H29 H 0.831797 0.386826 0.362413 0.030 Uiso 1 1 calc R . . . .
C30 C 0.81423(7) 0.50838(13) 0.44389(8) 0.0201(3) Uani 1 1 d . . . . .
C31 C 0.77501(8) 0.54931(14) 0.39339(8) 0.0245(4) Uani 1 1 d . . . . .
H31 H 0.745162 0.511882 0.367315 0.029 Uiso 1 1 calc R . . . .
C32 C 0.77921(9) 0.64401(15) 0.38096(10) 0.0309(4) Uani 1 1 d . . . . .
H32 H 0.752333 0.671044 0.346528 0.037 Uiso 1 1 calc R . . . .
C33 C 0.82272(10) 0.69926(15) 0.41888(10) 0.0333(5) Uani 1 1 d . . . . .
H33 H 0.825596 0.764007 0.410255 0.040 Uiso 1 1 calc R . . . .
C34 C 0.86186(9) 0.66027(15) 0.46915(10) 0.0300(4) Uani 1 1 d . . . . .
H34 H 0.891474 0.698174 0.495162 0.036 Uiso 1 1 calc R . . . .
C35 C 0.85763(8) 0.56509(14) 0.48146(8) 0.0245(4) Uani 1 1 d . . . . .
H35 H 0.884666 0.538408 0.515913 0.029 Uiso 1 1 calc R . . . .
C36 C 0.62754(9) 0.66635(14) 0.40369(10) 0.0299(4) Uani 1 1 d . . . . .
H36A H 0.647733 0.687183 0.380613 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.642458 0.699612 0.440722 0.045 Uiso 1 1 calc GR . . . .
H36C H 0.587418 0.680672 0.383086 0.045 Uiso 1 1 calc GR . . . .
O7 O 0.8042(5) 0.5749(15) 0.6960(5) 0.046(3) Uani 0.38(3) 1 d D U P A 1
C45 C 0.7463(7) 0.5602(16) 0.6624(8) 0.030(3) Uani 0.38(3) 1 d D U P A 1
H45A H 0.724209 0.615099 0.665796 0.037 Uiso 0.38(3) 1 calc R . P A 1
H45B H 0.733166 0.502698 0.675473 0.037 Uiso 0.38(3) 1 calc R . P A 1
C46 C 0.7394(7) 0.5486(14) 0.6008(7) 0.032(3) Uani 0.38(3) 1 d D U P A 1
H46A H 0.702951 0.574211 0.573318 0.038 Uiso 0.38(3) 1 calc R . P A 1
H46B H 0.742567 0.481311 0.591470 0.038 Uiso 0.38(3) 1 calc R . P A 1
C47 C 0.7893(11) 0.608(2) 0.6007(7) 0.035(4) Uani 0.38(3) 1 d D U P A 1
H47A H 0.805359 0.578771 0.575284 0.042 Uiso 0.38(3) 1 calc R . P A 1
H47B H 0.777370 0.673337 0.587580 0.042 Uiso 0.38(3) 1 calc R . P A 1
C48 C 0.8312(7) 0.6064(17) 0.6625(8) 0.037(3) Uani 0.38(3) 1 d D U P A 1
H48A H 0.862815 0.563614 0.666937 0.044 Uiso 0.38(3) 1 calc R . P A 1
H48B H 0.846411 0.670805 0.674634 0.044 Uiso 0.38(3) 1 calc R . P A 1
O7A O 0.8052(3) 0.6135(10) 0.6975(3) 0.0485(17) Uani 0.62(3) 1 d D U P A 2
C45A C 0.7527(5) 0.5652(12) 0.6711(5) 0.042(2) Uani 0.62(3) 1 d D U P A 2
H45C H 0.721340 0.607529 0.667988 0.050 Uiso 0.62(3) 1 calc R . P A 2
H45D H 0.752120 0.508873 0.694023 0.050 Uiso 0.62(3) 1 calc R . P A 2
C46A C 0.7474(6) 0.5355(10) 0.6116(5) 0.044(3) Uani 0.62(3) 1 d D U P A 2
H46C H 0.707896 0.539973 0.582914 0.053 Uiso 0.62(3) 1 calc R . P A 2
H46D H 0.761099 0.470064 0.611902 0.053 Uiso 0.62(3) 1 calc R . P A 2
C47A C 0.7849(7) 0.6077(13) 0.5990(4) 0.036(3) Uani 0.62(3) 1 d D U P A 2
H47C H 0.801810 0.580490 0.573843 0.043 Uiso 0.62(3) 1 calc R . P A 2
H47D H 0.763785 0.665843 0.580882 0.043 Uiso 0.62(3) 1 calc R . P A 2
C48A C 0.8293(5) 0.6274(10) 0.6593(5) 0.041(2) Uani 0.62(3) 1 d D U P A 2
H48C H 0.861655 0.584028 0.668213 0.049 Uiso 0.62(3) 1 calc R . P A 2
H48D H 0.842996 0.693359 0.661924 0.049 Uiso 0.62(3) 1 calc R . P A 2
O6 O 0.56376(7) 0.44461(15) 0.23951(8) 0.0486(4) Uani 1 1 d . . . . .
C41 C 0.61685(12) 0.3981(2) 0.26040(12) 0.0507(6) Uani 1 1 d . . . . .
H41A H 0.614055 0.337258 0.240074 0.061 Uiso 1 1 calc R . . . .
H41B H 0.630453 0.385402 0.302169 0.061 Uiso 1 1 calc R . . . .
C42 C 0.65578(10) 0.4647(2) 0.24872(11) 0.0477(6) Uani 1 1 d . . . . .
H42A H 0.651662 0.459932 0.208376 0.057 Uiso 1 1 calc R . . . .
H42B H 0.695505 0.453159 0.275042 0.057 Uiso 1 1 calc R . . . .
C43 C 0.63525(11) 0.5600(2) 0.26050(13) 0.0522(7) Uani 1 1 d . . . . .
H43A H 0.652206 0.575268 0.302096 0.063 Uiso 1 1 calc R . . . .
H43B H 0.643865 0.611586 0.238981 0.063 Uiso 1 1 calc R . . . .
C44 C 0.57243(10) 0.5442(2) 0.23896(11) 0.0436(6) Uani 1 1 d . . . . .
H44A H 0.557593 0.576844 0.264285 0.052 Uiso 1 1 calc R . . . .
H44B H 0.552849 0.569454 0.199427 0.052 Uiso 1 1 calc R . . . .
O5 O 0.50577(9) 0.78500(17) 0.39756(10) 0.0621(6) Uani 1 1 d . . . . .
C37 C 0.52491(15) 0.8686(2) 0.38184(13) 0.0559(7) Uani 1 1 d . . . . .
H37A H 0.566533 0.870140 0.398560 0.067 Uiso 1 1 calc R . . . .
H37B H 0.511238 0.924706 0.395707 0.067 Uiso 1 1 calc R . . . .
C38 C 0.50211(15) 0.8685(3) 0.31812(15) 0.0631(8) Uani 1 1 d . . . . .
H38A H 0.528456 0.837600 0.304337 0.076 Uiso 1 1 calc R . . . .
H38B H 0.494183 0.933657 0.302505 0.076 Uiso 1 1 calc R . . . .
C39 C 0.44735(16) 0.8105(3) 0.30114(14) 0.0645(8) Uani 1 1 d . . . . .
H39A H 0.413841 0.850145 0.280041 0.077 Uiso 1 1 calc R . . . .
H39B H 0.447113 0.755315 0.277050 0.077 Uiso 1 1 calc R . . . .
C40 C 0.44912(13) 0.7801(3) 0.35751(15) 0.0675(9) Uani 1 1 d . . . . .
H40A H 0.425464 0.822242 0.369487 0.081 Uiso 1 1 calc R . . . .
H40B H 0.434862 0.714468 0.355003 0.081 Uiso 1 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
Mn P1 2.2688(5) . ?
Mn P2 2.3125(5) 7_656 ?
Mn O4 2.0714(12) . ?
Mn C1 1.860(2) . ?
Mn C2 1.7876(19) . ?
Mn C3 1.842(2) . ?
P1 C4 1.8290(18) . ?
P1 C10 1.8231(19) . ?
P1 C16 1.8316(18) . ?
P2 C23 1.8527(17) . ?
P2 C24 1.8236(19) . ?
P2 C30 1.8357(18) . ?
O1 C1 1.140(2) . ?
O2 C2 1.155(2) . ?
O3 C3 1.139(2) . ?
O4 C22 1.335(2) . ?
C4 C5 1.390(3) . ?
C4 C9 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.499(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.415(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 C20 1.391(3) . ?
C19 C36 1.509(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C21 C22 1.416(2) . ?
C21 C23 1.503(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.392(3) . ?
C24 C29 1.405(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(3) . ?
C30 C35 1.396(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O7 C45 1.412(12) . ?
O7 C48 1.381(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.513(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.545(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.504(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O7A C45A 1.426(9) . ?
O7A C48A 1.369(8) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.521(9) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.535(9) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.524(8) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
O6 C41 1.423(3) . ?
O6 C44 1.425(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.499(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.522(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.515(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C37 1.402(4) . ?
O5 C40 1.412(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.482(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.545(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.480(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
P1 Mn P2 176.48(2) . 7_656 ?
O4 Mn P1 89.09(4) . . ?
O4 Mn P2 88.53(4) . 7_656 ?
C1 Mn P1 93.40(6) . . ?
C1 Mn P2 89.02(6) . 7_656 ?
C1 Mn O4 85.90(7) . . ?
C2 Mn P1 92.02(6) . . ?
C2 Mn P2 90.41(6) . 7_656 ?
C2 Mn O4 178.40(7) . . ?
C2 Mn C1 92.88(8) . . ?
C2 Mn C3 95.96(8) . . ?
C3 Mn P1 86.60(6) . . ?
C3 Mn P2 90.62(6) . 7_656 ?
C3 Mn O4 85.25(7) . . ?
C3 Mn C1 171.15(8) . . ?
C4 P1 Mn 116.00(6) . . ?
C4 P1 C16 104.33(8) . . ?
C10 P1 Mn 119.66(6) . . ?
C10 P1 C4 101.29(8) . . ?
C10 P1 C16 106.30(9) . . ?
C16 P1 Mn 107.90(6) . . ?
C23 P2 Mn 111.42(6) . 7_656 ?
C24 P2 Mn 112.84(6) . 7_656 ?
C24 P2 C23 109.13(8) . . ?
C24 P2 C30 102.33(8) . . ?
C30 P2 Mn 116.44(6) . 7_656 ?
C30 P2 C23 103.90(8) . . ?
C22 O4 Mn 124.11(10) . . ?
O1 C1 Mn 176.73(17) . . ?
O2 C2 Mn 178.29(18) . . ?
O3 C3 Mn 176.14(17) . . ?
C5 C4 P1 118.81(14) . . ?
C9 C4 P1 122.85(15) . . ?
C9 C4 C5 118.33(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.49(19) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 120.7(2) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 P1 120.24(14) . . ?
C11 C10 C15 118.95(17) . . ?
C15 C10 P1 120.70(14) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.61(18) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.37(19) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.35(18) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.66(19) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.06(19) . . ?
C14 C15 H15 120.0 . . ?
P1 C16 H16A 109.4 . . ?
P1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 P1 110.99(12) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C18 C17 C16 120.98(16) . . ?
C18 C17 C22 120.59(17) . . ?
C22 C17 C16 118.28(16) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.54(17) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C36 121.68(17) . . ?
C20 C19 C18 117.62(17) . . ?
C20 C19 C36 120.64(18) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.51(17) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 119.66(16) . . ?
C20 C21 C23 120.77(16) . . ?
C22 C21 C23 119.57(16) . . ?
O4 C22 C17 121.44(16) . . ?
O4 C22 C21 120.75(15) . . ?
C17 C22 C21 117.71(16) . . ?
P2 C23 H23A 107.5 . . ?
P2 C23 H23B 107.5 . . ?
C21 C23 P2 119.33(12) . . ?
C21 C23 H23A 107.5 . . ?
C21 C23 H23B 107.5 . . ?
H23A C23 H23B 107.0 . . ?
C25 C24 P2 122.24(14) . . ?
C25 C24 C29 118.86(17) . . ?
C29 C24 P2 118.34(14) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.01(18) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.12(19) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.61(19) . . ?
C28 C29 H29 119.7 . . ?
C31 C30 P2 121.13(14) . . ?
C35 C30 P2 120.42(14) . . ?
C35 C30 C31 118.40(17) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.73(19) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.00(19) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.21(19) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(2) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.98(18) . . ?
C34 C35 H35 119.5 . . ?
C19 C36 H36A 109.5 . . ?
C19 C36 H36B 109.5 . . ?
C19 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C48 O7 C45 111.1(10) . . ?
O7 C45 H45A 110.4 . . ?
O7 C45 H45B 110.4 . . ?
O7 C45 C46 106.8(10) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
C45 C46 H46A 111.5 . . ?
C45 C46 H46B 111.5 . . ?
C45 C46 C47 101.5(10) . . ?
H46A C46 H46B 109.3 . . ?
C47 C46 H46A 111.5 . . ?
C47 C46 H46B 111.5 . . ?
C46 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C48 C47 C46 104.0(10) . . ?
C48 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
O7 C48 C47 108.4(10) . . ?
O7 C48 H48A 110.0 . . ?
O7 C48 H48B 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C48A O7A C45A 111.3(6) . . ?
O7A C45A H45C 110.5 . . ?
O7A C45A H45D 110.5 . . ?
O7A C45A C46A 106.4(6) . . ?
H45C C45A H45D 108.7 . . ?
C46A C45A H45C 110.5 . . ?
C46A C45A H45D 110.5 . . ?
C45A C46A H46C 111.2 . . ?
C45A C46A H46D 111.2 . . ?
C45A C46A C47A 102.6(8) . . ?
H46C C46A H46D 109.2 . . ?
C47A C46A H46C 111.2 . . ?
C47A C46A H46D 111.2 . . ?
C46A C47A H47C 111.5 . . ?
C46A C47A H47D 111.5 . . ?
H47C C47A H47D 109.3 . . ?
C48A C47A C46A 101.3(7) . . ?
C48A C47A H47C 111.5 . . ?
C48A C47A H47D 111.5 . . ?
O7A C48A C47A 108.1(7) . . ?
O7A C48A H48C 110.1 . . ?
O7A C48A H48D 110.1 . . ?
C47A C48A H48C 110.1 . . ?
C47A C48A H48D 110.1 . . ?
H48C C48A H48D 108.4 . . ?
C41 O6 C44 109.0(2) . . ?
O6 C41 H41A 110.6 . . ?
O6 C41 H41B 110.6 . . ?
O6 C41 C42 105.6(2) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
C41 C42 C43 101.2(2) . . ?
H42A C42 H42B 109.3 . . ?
C43 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
C42 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 C42 102.3(2) . . ?
C44 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
O6 C44 C43 107.1(2) . . ?
O6 C44 H44A 110.3 . . ?
O6 C44 H44B 110.3 . . ?
C43 C44 H44A 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C37 O5 C40 102.9(3) . . ?
O5 C37 H37A 110.5 . . ?
O5 C37 H37B 110.5 . . ?
O5 C37 C38 106.3(3) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C37 C38 C39 102.6(3) . . ?
H38A C38 H38B 109.2 . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C38 C39 H39A 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
C40 C39 C38 102.9(3) . . ?
C40 C39 H39A 111.2 . . ?
C40 C39 H39B 111.2 . . ?
O5 C40 C39 107.2(3) . . ?
O5 C40 H40A 110.3 . . ?
O5 C40 H40B 110.3 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn P1 C4 C5 76.32(17) . . . . ?
Mn P1 C4 C9 -102.22(17) . . . . ?
Mn P1 C10 C11 -26.85(17) . . . . ?
Mn P1 C10 C15 157.05(14) . . . . ?
Mn P1 C16 C17 -54.96(14) . . . . ?
Mn P2 C23 C21 -174.52(12) 7_656 . . . ?
Mn P2 C24 C25 97.11(15) 7_656 . . . ?
Mn P2 C24 C29 -74.22(15) 7_656 . . . ?
Mn P2 C30 C31 156.38(13) 7_656 . . . ?
Mn P2 C30 C35 -26.13(17) 7_656 . . . ?
Mn O4 C22 C17 -56.1(2) . . . . ?
Mn O4 C22 C21 127.50(14) . . . . ?
P1 C4 C5 C6 179.98(18) . . . . ?
P1 C4 C9 C8 179.53(19) . . . . ?
P1 C10 C11 C12 -176.85(15) . . . . ?
P1 C10 C15 C14 177.22(17) . . . . ?
P1 C16 C17 C18 -120.76(16) . . . . ?
P1 C16 C17 C22 63.61(19) . . . . ?
P2 C24 C25 C26 -171.31(16) . . . . ?
P2 C24 C29 C28 171.90(16) . . . . ?
P2 C30 C31 C32 177.61(15) . . . . ?
P2 C30 C35 C34 -177.45(16) . . . . ?
C4 P1 C10 C11 102.07(16) . . . . ?
C4 P1 C10 C15 -74.03(17) . . . . ?
C4 P1 C16 C17 -178.88(13) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C4 C9 C8 1.0(3) . . . . ?
C5 C6 C7 C8 1.7(4) . . . . ?
C6 C7 C8 C9 -2.1(4) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
C9 C4 C5 C6 -1.4(3) . . . . ?
C10 P1 C4 C5 -54.89(17) . . . . ?
C10 P1 C4 C9 126.57(18) . . . . ?
C10 P1 C16 C17 74.55(14) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C10 C15 C14 1.1(3) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C10 -0.9(3) . . . . ?
C15 C10 C11 C12 -0.7(3) . . . . ?
C16 P1 C4 C5 -165.15(16) . . . . ?
C16 P1 C4 C9 16.3(2) . . . . ?
C16 P1 C10 C11 -149.19(15) . . . . ?
C16 P1 C10 C15 34.71(18) . . . . ?
C16 C17 C18 C19 -174.02(17) . . . . ?
C16 C17 C22 O4 -6.9(2) . . . . ?
C16 C17 C22 C21 169.66(15) . . . . ?
C17 C18 C19 C20 2.0(3) . . . . ?
C17 C18 C19 C36 179.33(18) . . . . ?
C18 C17 C22 O4 177.49(16) . . . . ?
C18 C17 C22 C21 -6.0(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 -3.7(3) . . . . ?
C19 C20 C21 C23 177.15(16) . . . . ?
C20 C21 C22 O4 -176.42(16) . . . . ?
C20 C21 C22 C17 7.0(2) . . . . ?
C20 C21 C23 P2 -75.9(2) . . . . ?
C22 C17 C18 C19 1.5(3) . . . . ?
C22 C21 C23 P2 105.00(17) . . . . ?
C23 P2 C24 C25 -27.33(18) . . . . ?
C23 P2 C24 C29 161.34(14) . . . . ?
C23 P2 C30 C31 -80.72(16) . . . . ?
C23 P2 C30 C35 96.77(16) . . . . ?
C23 C21 C22 O4 2.7(2) . . . . ?
C23 C21 C22 C17 -173.85(15) . . . . ?
C24 P2 C23 C21 -49.25(16) . . . . ?
C24 P2 C30 C31 32.84(17) . . . . ?
C24 P2 C30 C35 -149.67(15) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C24 -0.2(3) . . . . ?
C29 C24 C25 C26 0.0(3) . . . . ?
C30 P2 C23 C21 59.33(16) . . . . ?
C30 P2 C24 C25 -136.97(16) . . . . ?
C30 P2 C24 C29 51.71(16) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C30 C35 C34 0.1(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C30 -0.3(3) . . . . ?
C35 C30 C31 C32 0.1(3) . . . . ?
C36 C19 C20 C21 -178.23(18) . . . . ?
O7 C45 C46 C47 -28(2) . . . . ?
C45 O7 C48 C47 -4(2) . . . . ?
C45 C46 C47 C48 25(2) . . . . ?
C46 C47 C48 O7 -15(3) . . . . ?
C48 O7 C45 C46 21(2) . . . . ?
O7A C45A C46A C47A -24.7(15) . . . . ?
C45A O7A C48A C47A 13.7(15) . . . . ?
C45A C46A C47A C48A 31.1(15) . . . . ?
C46A C47A C48A O7A -28.4(15) . . . . ?
C48A O7A C45A C46A 7.4(15) . . . . ?
O6 C41 C42 C43 37.2(3) . . . . ?
C41 O6 C44 C43 0.6(3) . . . . ?
C41 C42 C43 C44 -35.5(3) . . . . ?
C42 C43 C44 O6 22.5(3) . . . . ?
C44 O6 C41 C42 -24.1(3) . . . . ?
O5 C37 C38 C39 28.6(3) . . . . ?
C37 O5 C40 C39 40.0(4) . . . . ?
C37 C38 C39 C40 -4.1(4) . . . . ?
C38 C39 C40 O5 -21.4(4) . . . . ?
C40 O5 C37 C38 -42.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.891
