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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rlacy36_abs
_database_code_depnum_ccdc_archive 'CCDC 1987646'
loop_
_audit_author_name
_audit_author_address
'Samantha N. MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2019-07-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H41 Mn O4 P2'
_chemical_formula_sum            'C44 H41 Mn O4 P2'
_chemical_formula_weight         750.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H41MnO4P2
_chemical_oxdiff_usercomment     'Crystallized from CH2Cl2/pentanes.'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.27050(10)
_cell_length_b                   38.3219(3)
_cell_length_c                   9.61390(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.1990(10)
_cell_angle_gamma                90
_cell_volume                     3735.22(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30155
_cell_measurement_temperature    253.00(10)
_cell_measurement_theta_max      76.9670
_cell_measurement_theta_min      2.2980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.022
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 0 0.0191
7 0 0 0.0191
6 -10 -1 0.0269
-6 -8 -1 0.0288
-6 -11 0 0.0220
6 11 0 0.0220
1 -7 6 0.0887
-1 7 -6 0.0925
1 14 5 0.0840
4 -10 -5 0.0767
-3 21 0 0.0292
4 -19 0 0.0331
6 -10 1 0.0210

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.038
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
-6.5449 -0.1060 -0.1967 -0.3698 0.0882 0.9249
6.5449 0.1060 0.1967 0.3698 -0.0882 -0.9249
6.1019 -10.0364 -0.9240 0.7305 -0.1750 -0.6601
-6.0079 -7.5847 -0.9986 -0.0544 0.0124 0.9984
-5.9484 -11.0591 0.4116 0.0611 0.2537 0.9654
5.9484 11.0591 -0.4116 -0.0611 -0.2537 -0.9654
0.7901 -6.5290 5.7807 0.2210 0.9208 -0.3215
-0.7722 6.5638 -5.7831 -0.2213 -0.9217 0.3186
0.5336 14.2009 4.9537 -0.5481 0.6415 -0.5367
3.8553 -9.9438 -4.9592 0.6434 -0.7534 -0.1358
-3.4981 21.1219 0.1328 -0.9805 -0.0770 0.1809
4.1166 -19.4096 0.0090 0.9513 0.0746 -0.2990
5.8698 -10.3263 0.5394 0.7115 0.0555 -0.7005

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            55421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.104
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      253.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  18.00   0.50    1.34    --  -50.06  95.00-113.00   64
  2  ω    -74.00 -17.00   0.50    1.34    --  -50.06  95.00-113.00  114
  3  ω    -69.00 -44.00   0.50    5.35    --  -82.50  95.00-113.00   50
  4  ω    -97.00 -46.00   0.50    1.34    --  -50.06   0.00  60.00  102
  5  ω    -51.00 -13.00   0.50    5.35    --  -82.50  45.00  90.00   76
  6  ω     -6.00  43.00   0.50    1.34    --   50.06 -95.00 136.00   98
  7  ω     33.00 100.00   0.50    5.35    --  104.00 -95.00 136.00  134
  8  ω     75.00 101.00   0.50    5.35    --  104.00-125.00  90.00   52
  9  ω     73.00  99.00   0.50    5.35    --  104.00 -94.00  90.00   52
 10  ω     71.00  97.00   0.50    5.35    --  104.00 -77.00  60.00   52
 11  ω     78.00 107.00   0.50    5.35    --  104.00-105.00  22.78   58
 12  ω     64.00  91.00   0.50    5.35    --  104.00 -77.00 -30.00   54
 13  ω     81.00 106.00   0.50    5.35    --  104.00 -94.00 -90.00   50
 14  ω     50.00  91.00   0.50    5.35    --  104.00 -77.00   0.00   82
 15  ω     48.00  73.00   0.50    5.35    --  104.00-105.00  22.78   50
 16  ω     44.00  71.00   0.50    5.35    --  104.00 -61.00   0.00   54
 17  ω     33.00  62.00   0.50    5.35    --  104.00 -59.00  29.05   58
 18  ω     33.00  58.00   0.50    5.35    --  104.00 -94.00  90.00   50
 19  ω     59.00  85.00   0.50    5.35    --  104.00 -77.00  90.00   52
 20  ω     71.00 105.00   0.50    5.35    --  104.00 -94.00 150.00   68
 21  ω     59.00 121.00   0.50    5.35    --  104.00 -81.00 171.57  124
 22  ω    111.00 138.00   0.50    5.35    --  104.00  15.00  60.00   54
 23  ω    137.00 175.00   0.50    5.35    --  104.00  30.00  30.00   76
 24  ω    149.00 174.00   0.50    5.35    --  104.00  61.00 120.00   50
 25  ω    117.00 142.00   0.50    5.35    --  104.00  61.00 120.00   50
 26  ω    101.00 131.00   0.50    5.35    --  104.00  30.00  30.00   60
 27  ω    108.00 136.00   0.50    5.35    --  104.00  61.00 -60.00   56
 28  ω    141.00 166.00   0.50    5.35    --  104.00  61.00 -60.00   50
 29  ω    136.00 165.00   0.50    5.35    --  104.00  45.00 -90.00   58
 30  ω    128.00 154.00   0.50    5.35    --  104.00  93.00 -97.15   52
 31  ω    149.00 176.00   0.50    5.35    --  104.00  96.00 -43.90   54
 32  ω    134.00 176.00   0.50    5.35    --  104.00 125.00 -30.00   84
 33  ω    118.00 146.00   0.50    5.35    --  104.00  95.00-113.00   56
 34  ω    120.00 146.00   0.50    5.35    --  104.00  61.00-180.00   52
 35  ω    149.00 175.00   0.50    5.35    --  104.00  61.00-180.00   52
 36  ω    111.00 137.00   0.50    5.35    --  104.00  30.00-180.00   52
 37  ω     96.00 126.00   0.50    5.35    --  104.00  45.00 -90.00   60
 38  ω    100.00 133.00   0.50    5.35    --  104.00  15.00 -60.00   66
 39  ω     96.00 126.00   0.50    5.35    --  104.00 125.00 -30.00   60
 40  ω     56.00 110.00   0.50    5.35    --  104.00   0.00 -90.00  108
 41  ω     32.00  57.00   0.50    5.35    --  104.00 -61.00-150.00   50
 42  ω     38.00  64.00   0.50    5.35    --  104.00 -61.00-120.00   52
 43  ω     38.00  64.00   0.50    5.35    --  104.00 -63.00-102.22   52
 44  ω     33.00  59.00   0.50    5.35    --  104.00 -77.00-120.00   52
 45  ω     39.00 104.00   0.50    5.35    --  104.00-116.00-159.34  130
 46  ω     35.00  91.00   0.50    5.35    --  104.00-125.00 -90.00  112
 47  ω     35.00  61.00   0.50    5.35    --  104.00 -77.00 -30.00   52
 48  ω     34.00  61.00   0.50    5.35    --  104.00 -94.00 -90.00   54
 49  ω     35.00  70.00   0.50    5.35    --  104.00 -61.00 -60.00   70
 50  ω     34.00  66.00   0.50    5.35    --  104.00 -77.00  60.00   64
 51  ω     32.00  90.00   0.50    5.35    --  104.00-120.00 124.06  116
 52  ω    -19.00  27.00   0.50    1.34    --   50.06 -19.00-120.00   92
 53  ω   -120.00 -74.00   0.50    1.34    --  -50.06-125.00-150.00   92
 54  ω   -118.00 -74.00   0.50    1.34    --  -50.06-125.00 -60.00   88
 55  ω   -143.00-118.00   0.50    5.35    --  -82.50 -95.00 136.00   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      0.0574330000
_diffrn_orient_matrix_UB_12      -0.0368375000
_diffrn_orient_matrix_UB_13      -0.0112202000
_diffrn_orient_matrix_UB_21      -0.0179526000
_diffrn_orient_matrix_UB_22      -0.0075826000
_diffrn_orient_matrix_UB_23      0.1531715000
_diffrn_orient_matrix_UB_31      -0.1395092000
_diffrn_orient_matrix_UB_32      -0.0142088000
_diffrn_orient_matrix_UB_33      -0.0525896000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                7312
_reflns_number_total             7822
_reflns_odcompleteness_completeness 97.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.83
_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 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.048
_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)+(0.0359P)²+1.8181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0846
_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
 O3-H3
 0.82 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C40(H40)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_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
Mn Mn 0.79698(2) 0.39503(2) 0.21420(3) 0.02780(7) Uani 1 1 d . . . . .
P1 P 0.84845(4) 0.34269(2) 0.12118(4) 0.02901(9) Uani 1 1 d . . . . .
P2 P 0.72956(4) 0.44536(2) 0.30706(4) 0.02938(9) Uani 1 1 d . . . . .
O1 O 1.07442(13) 0.41263(4) 0.2980(2) 0.0675(5) Uani 1 1 d . . . . .
O2 O 0.79917(15) 0.42939(4) -0.05844(15) 0.0520(3) Uani 1 1 d . . . . .
O3 O 0.58905(11) 0.37839(3) 0.15913(13) 0.0348(3) Uani 1 1 d D . . . .
H3 H 0.545(2) 0.3937(5) 0.181(2) 0.042 Uiso 1 1 d DR . . . .
O4 O 0.79063(12) 0.37065(3) 0.39852(12) 0.0366(3) Uani 1 1 d . . . . .
C1 C 0.96466(18) 0.40599(5) 0.2632(2) 0.0396(4) Uani 1 1 d . . . . .
C2 C 0.79632(16) 0.41526(4) 0.04697(18) 0.0350(3) Uani 1 1 d . . . . .
C3 C 0.90897(18) 0.35287(5) -0.15190(18) 0.0376(4) Uani 1 1 d . . . . .
H3A H 0.820015 0.358107 -0.178175 0.045 Uiso 1 1 calc R . . . .
C4 C 0.99254(19) 0.35387(5) -0.25170(19) 0.0416(4) Uani 1 1 d . . . . .
H4 H 0.958970 0.359251 -0.344862 0.050 Uiso 1 1 calc R . . . .
C5 C 1.1244(2) 0.34696(5) -0.2138(2) 0.0475(5) Uani 1 1 d . . . . .
H5 H 1.180240 0.347903 -0.280869 0.057 Uiso 1 1 calc R . . . .
C6 C 1.17406(19) 0.33858(6) -0.0757(2) 0.0525(5) Uani 1 1 d . . . . .
H6 H 1.263483 0.333870 -0.049806 0.063 Uiso 1 1 calc R . . . .
C7 C 1.09094(18) 0.33720(5) 0.0242(2) 0.0436(4) Uani 1 1 d . . . . .
H7 H 1.125047 0.331578 0.117022 0.052 Uiso 1 1 calc R . . . .
C8 C 0.95718(16) 0.34410(4) -0.01267(17) 0.0316(3) Uani 1 1 d . . . . .
C9 C 0.92294(16) 0.30807(4) 0.23760(18) 0.0333(3) Uani 1 1 d . . . . .
C10 C 1.00325(19) 0.31718(5) 0.36302(19) 0.0419(4) Uani 1 1 d . . . . .
H10 H 1.012917 0.340537 0.388840 0.050 Uiso 1 1 calc R . . . .
C11 C 1.0689(2) 0.29176(6) 0.4496(2) 0.0521(5) Uani 1 1 d . . . . .
H11 H 1.123384 0.298168 0.532435 0.063 Uiso 1 1 calc R . . . .
C12 C 1.0538(2) 0.25712(6) 0.4139(2) 0.0567(6) Uani 1 1 d . . . . .
H12 H 1.098250 0.240132 0.472178 0.068 Uiso 1 1 calc R . . . .
C13 C 0.9731(3) 0.24765(5) 0.2921(3) 0.0595(6) Uani 1 1 d . . . . .
H13 H 0.961881 0.224158 0.268926 0.071 Uiso 1 1 calc R . . . .
C14 C 0.9081(2) 0.27284(5) 0.2029(2) 0.0470(4) Uani 1 1 d . . . . .
H14 H 0.854486 0.266169 0.119866 0.056 Uiso 1 1 calc R . . . .
C15 C 0.69690(16) 0.32367(5) 0.02143(18) 0.0358(4) Uani 1 1 d . . . . .
H15A H 0.663518 0.339127 -0.055983 0.043 Uiso 1 1 calc R . . . .
H15B H 0.718580 0.301585 -0.018564 0.043 Uiso 1 1 calc R . . . .
C16 C 0.59001(16) 0.31767(4) 0.10916(18) 0.0337(3) Uani 1 1 d . . . . .
C17 C 0.53849(18) 0.28450(5) 0.1239(2) 0.0408(4) Uani 1 1 d . . . . .
H17 H 0.573680 0.265652 0.081532 0.049 Uiso 1 1 calc R . . . .
C18 C 0.43624(18) 0.27865(5) 0.1998(2) 0.0434(4) Uani 1 1 d . . . . .
C19 C 0.38373(17) 0.30721(5) 0.2599(2) 0.0410(4) Uani 1 1 d . . . . .
H19 H 0.314301 0.303692 0.309717 0.049 Uiso 1 1 calc R . . . .
C20 C 0.43112(16) 0.34100(5) 0.24857(19) 0.0358(4) Uani 1 1 d . . . . .
C21 C 0.53587(15) 0.34532(4) 0.17449(18) 0.0321(3) Uani 1 1 d . . . . .
C22 C 0.3834(2) 0.24230(6) 0.2160(3) 0.0647(6) Uani 1 1 d . . . . .
H22A H 0.379642 0.229845 0.128779 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.296515 0.243792 0.240337 0.097 Uiso 1 1 calc GR . . . .
H22C H 0.440545 0.230194 0.289055 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.37001(18) 0.37158(5) 0.3117(2) 0.0454(4) Uani 1 1 d . . . . .
H23A H 0.297727 0.363667 0.355584 0.068 Uiso 1 1 calc GR . . . .
H23B H 0.338391 0.388067 0.238870 0.068 Uiso 1 1 calc GR . . . .
H23C H 0.434860 0.382562 0.380879 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.7682(2) 0.51710(5) 0.3453(2) 0.0487(5) Uani 1 1 d . . . . .
H24 H 0.698307 0.515836 0.395911 0.058 Uiso 1 1 calc R . . . .
C25 C 0.8303(3) 0.54883(5) 0.3320(3) 0.0607(6) Uani 1 1 d . . . . .
H25 H 0.803378 0.568610 0.375707 0.073 Uiso 1 1 calc R . . . .
C26 C 0.9320(2) 0.55117(5) 0.2541(3) 0.0607(6) Uani 1 1 d . . . . .
H26 H 0.972835 0.572502 0.244544 0.073 Uiso 1 1 calc R . . . .
C27 C 0.9724(2) 0.52195(5) 0.1911(3) 0.0577(6) Uani 1 1 d . . . . .
H27 H 1.040115 0.523546 0.137798 0.069 Uiso 1 1 calc R . . . .
C28 C 0.91285(19) 0.48992(5) 0.2063(2) 0.0462(4) Uani 1 1 d . . . . .
H28 H 0.942261 0.470166 0.164436 0.055 Uiso 1 1 calc R . . . .
C29 C 0.81017(17) 0.48710(4) 0.28308(18) 0.0355(3) Uani 1 1 d . . . . .
C30 C 0.55557(16) 0.45654(4) 0.25079(18) 0.0332(3) Uani 1 1 d . . . . .
C31 C 0.46466(19) 0.46220(5) 0.3420(2) 0.0430(4) Uani 1 1 d . . . . .
H31 H 0.492325 0.461361 0.438865 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3334(2) 0.46907(6) 0.2893(2) 0.0528(5) Uani 1 1 d . . . . .
H32 H 0.273576 0.472733 0.350945 0.063 Uiso 1 1 calc R . . . .
C33 C 0.2914(2) 0.47049(6) 0.1464(2) 0.0560(5) Uani 1 1 d . . . . .
H33 H 0.203180 0.474974 0.111648 0.067 Uiso 1 1 calc R . . . .
C34 C 0.3792(2) 0.46530(6) 0.0545(2) 0.0543(5) Uani 1 1 d . . . . .
H34 H 0.350595 0.466514 -0.042147 0.065 Uiso 1 1 calc R . . . .
C35 C 0.51035(19) 0.45827(5) 0.1060(2) 0.0431(4) Uani 1 1 d . . . . .
H35 H 0.569166 0.454636 0.043245 0.052 Uiso 1 1 calc R . . . .
C36 C 0.75260(17) 0.44069(4) 0.49871(17) 0.0358(4) Uani 1 1 d . . . . .
H36A H 0.846227 0.439238 0.534642 0.043 Uiso 1 1 calc R . . . .
H36B H 0.718443 0.461304 0.539003 0.043 Uiso 1 1 calc R . . . .
C37 C 0.68500(16) 0.40893(4) 0.54547(17) 0.0338(3) Uani 1 1 d . . . . .
C38 C 0.60104(18) 0.41231(5) 0.64556(18) 0.0405(4) Uani 1 1 d . . . . .
H38 H 0.584512 0.434460 0.678210 0.049 Uiso 1 1 calc R . . . .
C39 C 0.54169(18) 0.38385(6) 0.69771(19) 0.0430(4) Uani 1 1 d . . . . .
C40 C 0.57168(18) 0.35112(5) 0.6487(2) 0.0431(4) Uani 1 1 d . . . . .
H40 H 0.533660 0.331606 0.683458 0.052 Uiso 1 1 calc R . . . .
C41 C 0.65551(17) 0.34614(5) 0.55062(18) 0.0377(4) Uani 1 1 d . . . . .
C42 C 0.71128(16) 0.37569(4) 0.49279(17) 0.0325(3) Uani 1 1 d . . . . .
C43 C 0.4521(2) 0.38827(7) 0.8061(2) 0.0597(6) Uani 1 1 d . . . . .
H43A H 0.489299 0.405162 0.874911 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.442914 0.366327 0.851701 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.367121 0.396141 0.760795 0.090 Uiso 1 1 calc GR . . . .
C44 C 0.6924(2) 0.31022(5) 0.5090(2) 0.0475(4) Uani 1 1 d . . . . .
H44A H 0.785566 0.306864 0.536313 0.071 Uiso 1 1 calc GR . . . .
H44B H 0.669497 0.307570 0.408789 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.645589 0.293216 0.555306 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn P1 2.2918(4) . ?
Mn P2 2.2793(5) . ?
Mn O3 2.2104(12) . ?
Mn O4 2.0134(12) . ?
Mn C1 1.7620(18) . ?
Mn C2 1.7839(18) . ?
P1 C8 1.8345(17) . ?
P1 C9 1.8233(17) . ?
P1 C15 1.8430(17) . ?
P2 C29 1.8325(17) . ?
P2 C30 1.8331(17) . ?
P2 C36 1.8285(17) . ?
O1 C1 1.152(2) . ?
O2 C2 1.153(2) . ?
O3 C21 1.3973(19) . ?
O4 C42 1.326(2) . ?
C3 C4 1.386(2) . ?
C3 C8 1.392(2) . ?
C4 C5 1.370(3) . ?
C5 C6 1.382(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.388(2) . ?
C9 C10 1.392(3) . ?
C9 C14 1.393(2) . ?
C10 C11 1.384(3) . ?
C11 C12 1.374(3) . ?
C12 C13 1.371(3) . ?
C13 C14 1.389(3) . ?
C15 C16 1.505(2) . ?
C16 C17 1.393(2) . ?
C16 C21 1.392(2) . ?
C17 C18 1.389(3) . ?
C18 C19 1.387(3) . ?
C18 C22 1.512(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.392(2) . ?
C20 C23 1.502(2) . ?
C24 C25 1.389(3) . ?
C24 C29 1.396(3) . ?
C25 C26 1.382(4) . ?
C26 C27 1.368(3) . ?
C27 C28 1.389(3) . ?
C28 C29 1.385(3) . ?
C30 C31 1.396(2) . ?
C30 C35 1.397(2) . ?
C31 C32 1.388(3) . ?
C32 C33 1.374(3) . ?
C33 C34 1.373(3) . ?
C34 C35 1.385(3) . ?
C36 C37 1.505(2) . ?
C37 C38 1.397(2) . ?
C37 C42 1.413(2) . ?
C38 C39 1.382(3) . ?
C39 C40 1.391(3) . ?
C39 C43 1.506(3) . ?
C40 C41 1.388(3) . ?
C41 C42 1.422(2) . ?
C41 C44 1.499(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Mn P1 175.481(18) . . ?
O3 Mn P1 85.90(3) . . ?
O3 Mn P2 89.74(3) . . ?
O4 Mn P1 88.82(4) . . ?
O4 Mn P2 89.61(4) . . ?
O4 Mn O3 84.89(5) . . ?
C1 Mn P1 92.08(6) . . ?
C1 Mn P2 92.22(6) . . ?
C1 Mn O3 176.72(7) . . ?
C1 Mn O4 92.48(7) . . ?
C1 Mn C2 89.99(8) . . ?
C2 Mn P1 89.80(6) . . ?
C2 Mn P2 91.58(6) . . ?
C2 Mn O3 92.59(6) . . ?
C2 Mn O4 177.21(7) . . ?
C8 P1 Mn 116.88(5) . . ?
C8 P1 C15 101.82(8) . . ?
C9 P1 Mn 119.84(6) . . ?
C9 P1 C8 102.08(7) . . ?
C9 P1 C15 105.55(8) . . ?
C15 P1 Mn 108.72(6) . . ?
C29 P2 Mn 121.18(6) . . ?
C29 P2 C30 101.40(8) . . ?
C30 P2 Mn 115.16(5) . . ?
C36 P2 Mn 108.25(6) . . ?
C36 P2 C29 102.95(8) . . ?
C36 P2 C30 106.46(8) . . ?
C21 O3 Mn 127.98(10) . . ?
C42 O4 Mn 130.07(10) . . ?
O1 C1 Mn 178.32(19) . . ?
O2 C2 Mn 177.22(16) . . ?
C4 C3 C8 120.51(17) . . ?
C5 C4 C3 120.35(17) . . ?
C4 C5 C6 119.85(17) . . ?
C5 C6 C7 120.10(19) . . ?
C6 C7 C8 120.68(18) . . ?
C3 C8 P1 121.25(13) . . ?
C7 C8 P1 120.24(13) . . ?
C7 C8 C3 118.49(16) . . ?
C10 C9 P1 118.79(13) . . ?
C10 C9 C14 118.52(16) . . ?
C14 C9 P1 122.62(14) . . ?
C11 C10 C9 120.57(18) . . ?
C12 C11 C10 120.3(2) . . ?
C13 C12 C11 119.89(19) . . ?
C12 C13 C14 120.6(2) . . ?
C13 C14 C9 120.1(2) . . ?
C16 C15 P1 113.56(12) . . ?
C17 C16 C15 121.28(15) . . ?
C21 C16 C15 121.09(15) . . ?
C21 C16 C17 117.59(16) . . ?
C18 C17 C16 122.13(17) . . ?
C17 C18 C22 121.10(18) . . ?
C19 C18 C17 117.94(17) . . ?
C19 C18 C22 120.96(18) . . ?
C18 C19 C20 122.46(17) . . ?
C19 C20 C23 121.29(16) . . ?
C21 C20 C19 117.31(16) . . ?
C21 C20 C23 121.39(16) . . ?
C16 C21 O3 116.84(14) . . ?
C20 C21 O3 120.61(15) . . ?
C20 C21 C16 122.52(15) . . ?
C25 C24 C29 120.2(2) . . ?
C26 C25 C24 120.4(2) . . ?
C27 C26 C25 119.69(19) . . ?
C26 C27 C28 120.5(2) . . ?
C29 C28 C27 120.67(19) . . ?
C24 C29 P2 119.21(15) . . ?
C28 C29 P2 122.21(13) . . ?
C28 C29 C24 118.58(17) . . ?
C31 C30 P2 124.70(14) . . ?
C31 C30 C35 117.99(16) . . ?
C35 C30 P2 117.27(13) . . ?
C32 C31 C30 120.57(18) . . ?
C33 C32 C31 120.26(19) . . ?
C34 C33 C32 120.25(19) . . ?
C33 C34 C35 119.96(19) . . ?
C34 C35 C30 120.97(18) . . ?
C37 C36 P2 112.88(11) . . ?
C38 C37 C36 119.73(16) . . ?
C38 C37 C42 120.32(16) . . ?
C42 C37 C36 119.89(15) . . ?
C39 C38 C37 122.23(18) . . ?
C38 C39 C40 117.02(17) . . ?
C38 C39 C43 121.06(19) . . ?
C40 C39 C43 121.90(19) . . ?
C41 C40 C39 123.28(17) . . ?
C40 C41 C42 119.25(17) . . ?
C40 C41 C44 121.20(16) . . ?
C42 C41 C44 119.51(16) . . ?
O4 C42 C37 123.35(15) . . ?
O4 C42 C41 118.76(15) . . ?
C37 C42 C41 117.77(15) . . ?

_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 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# 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_rlacy29_abs3
_database_code_depnum_ccdc_archive 'CCDC 1987650'
loop_
_audit_author_name
_audit_author_address
'Samantha N. MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H44 Mn N O4 P2, 1[CH2Cl2]'
_chemical_formula_sum            'C47 H46 Cl2 Mn N O4 P2'
_chemical_formula_weight         876.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H44MnNO4P2
_chemical_oxdiff_usercomment     'Crystallized from CH2Cl2/hexanes.'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   17.6945(3)
_cell_length_b                   12.12230(10)
_cell_length_c                   20.1275(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.4360(10)
_cell_angle_gamma                90
_cell_volume                     4297.89(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61146
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6650
_cell_measurement_theta_min      3.1580
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
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    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 -10 0.0344
-9 0 9 0.0186
11 -2 -1 0.0542
-10 1 -5 0.0749
-7 -6 0 0.0450
9 0 -8 0.0116
8 -3 6 0.0775
4 7 -3 0.0438
-9 -1 -7 0.0825
-8 2 9 0.0217
3 2 12 0.0859
10 4 2 0.0791
5 -5 -9 0.0409

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.033
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
7.1952 -2.4220 -10.0880 0.9453 -0.2271 0.2342
-9.2481 0.0147 8.7078 -0.8875 -0.0701 -0.4555
10.9426 -2.3953 -1.2789 0.4598 -0.2814 0.8423
-9.9772 0.8749 -5.2078 0.0324 0.1358 -0.9902
-7.2254 -6.1156 0.4701 -0.1887 -0.7853 -0.5896
9.4854 -0.0075 -8.3549 0.8707 0.0688 0.4870
8.3113 -3.4446 6.0450 -0.1124 -0.4687 0.8762
3.7079 7.2979 -2.8554 0.2276 0.9476 0.2240
-9.0493 -0.6778 -6.9587 0.1995 -0.0472 -0.9788
-8.0721 2.3312 9.2811 -0.9166 0.2203 -0.3337
3.2990 1.9773 11.6651 -0.7178 0.1719 0.6747
9.7733 3.6073 2.2957 0.1086 0.4515 0.8856
5.2421 -4.6684 -9.1904 0.8484 -0.5199 0.0997

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            188042
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_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    -19.00  67.00   0.50    1.07    --   48.30 -86.00 -52.00  172
  2  ω     39.00  82.00   0.50    4.28    --  107.75 -86.00 -52.00   86
  3  ω     66.00  92.00   0.50    4.28    --  107.75 -77.00 -30.00   52
  4  ω     80.00 108.00   0.50    4.28    --  107.75 -94.00   0.00   56
  5  ω     86.00 115.00   0.50    4.28    --  107.75-125.00   0.00   58
  6  ω     74.00 112.00   0.50    4.28    --  107.75-125.00 -60.00   76
  7  ω     90.00 118.00   0.50    4.28    --  107.75-127.00-123.11   56
  8  ω     76.00 114.00   0.50    4.28    --  107.75-125.00-150.00   76
  9  ω     84.00 113.00   0.50    4.28    --  107.75-125.00-180.00   58
 10  ω     84.00 132.00   0.50    4.28    --  107.75 -84.00-168.08   96
 11  ω     75.00 111.00   0.50    4.28    --  107.75-111.00-106.24   72
 12  ω    105.00 132.00   0.50    4.28    --  107.75 -82.00 -73.41   54
 13  ω     98.00 150.00   0.50    4.28    --  107.75  15.00 -30.00  104
 14  ω    140.00 171.00   0.50    4.28    --  107.75  30.00   0.00   62
 15  ω    136.00 161.00   0.50    4.28    --   90.00  68.00  74.78   50
 16  ω    151.00 178.00   0.50    4.28    --  107.75  77.00  60.00   54
 17  ω    153.00 178.00   0.50    4.28    --  107.75  45.00  90.00   50
 18  ω    135.00 164.00   0.50    4.28    --  107.75  45.00 120.00   58
 19  ω    133.00 177.00   0.50    4.28    --  107.75  77.00 120.00   88
 20  ω    153.00 178.00   0.50    4.28    --  107.75 123.00  97.53   50
 21  ω    137.00 164.00   0.50    4.28    --  107.75  68.00 163.72   54
 22  ω    123.00 155.00   0.50    4.28    --  107.75  77.00  90.00   64
 23  ω    131.00 177.00   0.50    4.28    --  107.75  77.00  30.00   92
 24  ω    139.00 178.00   0.50    4.28    --  107.75  77.00 -30.00   78
 25  ω    137.00 176.00   0.50    4.28    --  107.75  77.00 -60.00   78
 26  ω    144.00 170.00   0.50    4.28    --  107.75  61.00-120.00   52
 27  ω    143.00 169.00   0.50    4.28    --  107.75  61.00-180.00   52
 28  ω    138.00 178.00   0.50    4.28    --  107.75  77.00-180.00   80
 29  ω    136.00 166.00   0.50    4.28    --  107.75  61.00-150.00   60
 30  ω    135.00 177.00   0.50    4.28    --  107.75  77.00-150.00   84
 31  ω    137.00 163.00   0.50    4.28    --  107.75  61.00 -90.00   52
 32  ω    131.00 158.00   0.50    4.28    --  107.75  77.00-120.00   54
 33  ω    122.00 157.00   0.50    4.28    --  107.75  45.00 -60.00   70
 34  ω    128.00 168.00   0.50    4.28    --  107.75  77.00   0.00   80
 35  ω    118.00 177.00   0.50    4.28    --  107.75 125.00 -30.00  118
 36  ω    107.00 162.00   0.50    4.28    --  107.75  86.00  65.00  110
 37  ω    115.00 155.00   0.50    4.28    --  107.75 125.00 120.00   80
 38  ω     98.00 127.00   0.50    4.28    --  107.75  68.00 163.72   58
 39  ω     97.00 130.00   0.50    4.28    --  107.75  45.00 120.00   66
 40  ω    103.00 132.00   0.50    4.28    --  107.75  45.00  90.00   58
 41  ω     93.00 167.00   0.50    4.28    --  107.75  61.00 150.00  148
 42  ω     97.00 177.00   0.50    4.28    --  107.75  47.00  56.59  160
 43  ω    108.00 137.00   0.50    4.28    --  107.75  30.00   0.00   58
 44  ω     93.00 167.00   0.50    4.28    --  107.75  61.00 -60.00  148
 45  ω    105.00 132.00   0.50    1.07    --   62.00  74.00 -79.71   54
 46  ω     84.00 111.00   0.50    1.07    --   50.00  82.00 -68.55   54
 47  ω     69.00  94.00   0.50    4.28    --   90.00  79.00  -2.61   50
 48  ω     86.00 112.00   0.50    4.28    --  107.75  77.00   0.00   52
 49  ω     93.00 162.00   0.50    4.28    --  107.75  61.00  30.00  138
 50  ω     94.00 135.00   0.50    4.28    --  107.75  61.00 -90.00   82
 51  ω     93.00 131.00   0.50    4.28    --  107.75  61.00-150.00   76
 52  ω     97.00 165.00   0.50    4.28    --  107.75  45.00-150.00  136
 53  ω     87.00 122.00   0.50    4.28    --  107.75  77.00-120.00   70
 54  ω     94.00 129.00   0.50    4.28    --  107.75  61.00-180.00   70
 55  ω     93.00 139.00   0.50    4.28    --  107.75  61.00-120.00   92
 56  ω     93.00 174.00   0.50    4.28    --  107.75 125.00-150.00  162
 57  ω     94.00 120.00   0.50    4.28    --  107.75  61.00   0.00   52
 58  ω     93.00 157.00   0.50    4.28    --  107.75  61.00 -30.00  128
 59  ω     87.00 114.00   0.50    4.28    --  107.75  77.00  90.00   54
 60  ω     91.00 151.00   0.50    4.28    --  107.75  66.00 118.27  120
 61  ω     96.00 139.00   0.50    4.28    --  107.75 123.00  97.53   86
 62  ω     86.00 147.00   0.50    4.28    --  107.75  77.00 150.00  122
 63  ω     93.00 150.00   0.50    4.28    --  107.75  61.00  90.00  114
 64  ω     93.00 146.00   0.50    4.28    --  107.75  61.00  60.00  106
 65  ω     99.00 149.00   0.50    4.28    --  107.75  35.00  23.98  100
 66  ω     98.00 150.00   0.50    4.28    --  107.75  45.00  30.00  104
 67  ω     86.00 135.00   0.50    4.28    --  107.75  77.00 -60.00   98
 68  ω     86.00 113.00   0.50    4.28    --  107.75  77.00 -30.00   54
 69  ω     89.00 156.00   0.50    4.28    --  107.75  77.00 -90.00  134
 70  ω     87.00 118.00   0.50    4.28    --  107.75  77.00-150.00   62
 71  ω     86.00 129.00   0.50    4.28    --  107.75  77.00-180.00   86
 72  ω     49.00  75.00   0.50    1.07    --   70.00  75.00-112.72   52
 73  ω     49.00  75.00   0.50    1.07    --   70.00  76.00 -50.20   52
 74  ω     42.00  69.00   0.50    1.07    --   62.00  75.00 -57.65   54
 75  ω     42.00  68.00   0.50    1.07    --   62.00  74.00 -79.71   52
 76  ω     26.00  53.00   0.50    1.07    --   50.00  82.00 -68.55   54
 77  ω     30.00  77.00   0.50    1.07    --   54.00  82.00 -39.06   94
 78  ω     20.00  45.00   0.50    1.07    --   46.00  86.00-130.32   50
 79  ω     36.00 101.00   0.50    1.07    --   58.00  77.00-141.52  130
 80  ω     20.00  45.00   0.50    1.07    --   46.00  86.00 -39.13   50
 81  ω     20.00  45.00   0.50    1.07    --   46.00  87.00  -3.69   50
 82  ω      2.00  30.00   0.50    1.07    --   34.00  98.00  25.94   56
 83  ω     20.00  45.00   0.50    1.07    --   46.00  86.00  70.16   50
 84  ω     34.00  69.00   0.50    1.07    --   58.00  82.00  74.36   70
 85  ω     78.00 132.00   0.50    1.07    --   62.00  80.00 115.74  108
 86  ω     87.00 133.00   0.50    4.28    --  107.75  77.00  60.00   92
 87  ω     86.00 118.00   0.50    4.28    --  107.75  77.00 120.00   64
 88  ω     72.00  98.00   0.50    4.28    --   90.00  68.00  74.78   52
 89  ω     86.00 121.00   0.50    4.28    --  107.75  77.00  30.00   70
 90  ω     38.00  69.00   0.50    1.07    --   58.00  74.00 175.18   62
 91  ω     40.00  69.00   0.50    1.07    --   62.00  80.00 115.74   58
 92  ω     44.00  70.00   0.50    1.07    --   66.00  78.00 174.66   52
 93  ω     37.00  63.00   0.50    1.07    --   58.00  76.00 114.40   52
 94  ω     14.00  39.00   0.50    1.07    --   42.00  91.00 166.68   50
 95  ω     -5.00  25.00   0.50    1.07    --   26.00  98.00 170.06   60
 96  ω    -25.00   1.00   0.50    1.07    --   14.00 111.00 119.14   52
 97  ω    -12.00  14.00   0.50    1.07    --   18.00 102.00  43.93   52
 98  ω    -46.00 -14.00   0.50    1.07    --    2.00 130.00-105.79   64
 99  ω    -10.00  17.00   0.50    1.07    --   22.00 101.00-122.04   54
100  ω     15.00  42.00   0.50    1.07    --   42.00  88.00-121.70   54
101  ω    -21.00  41.00   0.50    1.07    --   48.30 -37.00   0.00  124
102  ω     70.00 104.00   0.50    4.28    --  107.75 -77.00 120.00   68
103  ω     76.00 116.00   0.50    4.28    --  107.75-125.00  90.00   80
104  ω     76.00 115.00   0.50    4.28    --  107.75-125.00 120.00   78
105  ω     46.00  74.00   0.50    4.28    --  107.75-125.00   0.00   56
106  ω     67.00 116.00   0.50    4.28    --  107.75-125.00 -30.00   98
107  ω     49.00 116.00   0.50    4.28    --  107.75-125.00  60.00  134
108  ω     49.00  75.00   0.50    4.28    --  107.75 -94.00   0.00   52
109  ω     36.00  62.00   0.50    4.28    --  107.75 -61.00 -60.00   52
110  ω     36.00  83.00   0.50    4.28    --  107.75 -82.00 -73.41   94
111  ω     41.00  67.00   0.50    4.28    --  107.75-125.00-150.00   52
112  ω     44.00  70.00   0.50    4.28    --  107.75-111.00-106.24   52
113  ω     43.00  73.00   0.50    4.28    --  107.75-127.00-123.11   60
114  ω     49.00  75.00   0.50    4.28    --  107.75 -84.00-168.08   52
115  ω     37.00  63.00   0.50    4.28    --  107.75-125.00-180.00   52
116  ω     37.00  95.00   0.50    4.28    --  107.75 -77.00-120.00  116
117  ω     39.00  66.00   0.50    4.28    --  107.75 -61.00-150.00   54
118  ω     37.00  67.00   0.50    4.28    --  107.75-125.00 -60.00   60
119  ω     36.00  62.00   0.50    4.28    --  107.75 -77.00 -30.00   52
120  ω     37.00  76.00   0.50    4.28    --  107.75 -77.00  30.00   78
121  ω     36.00 105.00   0.50    4.28    --  107.75 -77.00  60.00  138
122  ω     38.00  64.00   0.50    4.28    --  107.75 -77.00 120.00   52
123  ω     41.00  68.00   0.50    4.28    --  107.75 -61.00 120.00   54
124  ω     38.00  89.00   0.50    4.28    --  107.75 -73.00 150.71  102
125  ω     37.00  68.00   0.50    4.28    --  107.75-125.00 120.00   62
126  ω     37.00 116.00   0.50    4.28    --  107.75-125.00 150.00  158
127  ω     44.00  69.00   0.50    4.28    --  107.75-125.00  90.00   50
128  ω     43.00  99.00   0.50    4.28    --  107.75 -94.00 150.00  112
129  ω     38.00  64.00   0.50    4.28    --  107.75 -61.00  30.00   52
130  ω     37.00  68.00   0.50    4.28    --  107.75 -61.00   0.00   62
131  ω     36.00  61.00   0.50    4.28    --  107.75 -61.00  90.00   50
132  ω    -74.00  23.00   0.50    1.07    --  -48.30  86.00  65.00  194
133  ω    -62.00 -27.00   0.50    1.07    --  -50.00 -79.00 117.27   70
134  ω    -69.00 -43.00   0.50    1.07    --  -66.00 -83.00  76.13   52
135  ω    -87.00 -41.00   0.50    1.07    --  -66.00 -83.00  40.50   92
136  ω    -78.00 -46.00   0.50    4.28    --  -70.00 -82.00 -33.51   64
137  ω    -77.00 -51.00   0.50    4.28    --  -74.00 -81.00 -90.88   52
138  ω    -60.00 -34.00   0.50    1.07    --  -58.00 -82.00-133.30   52
139  ω    -71.00 -31.00   0.50    1.07    --  -54.00 -79.00-179.34   80
140  ω    -73.00 -40.00   0.50    1.07    --  -48.30 -19.00-180.00   66
141  ω    -75.00 -49.00   0.50    4.28    --  -74.00 -83.00-140.60   52
142  ω    -75.00 -49.00   0.50    4.28    --  -74.00 -83.00-171.93   52
143  ω    -92.00 -66.00   0.50    4.28    --  -86.25 -82.00-153.06   52
144  ω    -90.00 -64.00   0.50    4.28    --  -86.25 -81.00-120.90   52
145  ω    -77.00 -51.00   0.50    4.28    --  -74.00 -81.00 -73.36   52
146  ω    -91.00 -37.00   0.50    1.07    --  -62.00 -83.00   5.73  108
147  ω    -80.00 -54.00   0.50    4.28    --  -78.00 -81.00  83.54   52
148  ω    -78.00 -52.00   0.50    4.28    --  -74.00 -77.00 137.84   52
149  ω    -77.00 -51.00   0.50    4.28    --  -74.00 -80.00 118.40   52
150  ω    -81.00 -54.00   0.50    4.28    --  -78.00 -82.00  67.54   54
151  ω    -91.00 -65.00   0.50    1.07    --  -50.00 -79.00 117.27   52
152  ω    -99.00 -66.00   0.50    4.28    --  -86.25 -73.00 117.23   66
153  ω    -91.00 -63.00   0.50    4.28    --  -86.25 -81.00 171.13   56
154  ω    -88.00 -62.00   0.50    4.28    --  -86.25 -82.00 113.92   52
155  ω    -92.00 -66.00   0.50    4.28    --  -86.25 -73.00  76.50   52
156  ω    -98.00 -49.00   0.50    4.28    --  -74.00 -83.00   2.81   98
157  ω    -89.00 -62.00   0.50    4.28    --  -82.00 -74.00 -14.50   54
158  ω    -87.00 -61.00   0.50    4.28    --  -86.00 -83.00 -10.44   52
159  ω    -97.00 -65.00   0.50    4.28    --  -86.25 -76.00 -48.69   64
160  ω    -90.00 -64.00   0.50    4.28    --  -86.25 -77.00-111.39   52
161  ω    -90.00 -64.00   0.50    4.28    --  -86.25 -77.00-150.00   52
162  ω    -90.00 -64.00   0.50    4.28    --  -86.25 -77.00-180.00   52
163  ω   -117.00 -65.00   0.50    4.28    --  -86.25 -75.00 -97.20  104
164  ω    -97.00 -62.00   0.50    4.28    --  -86.25 -83.00 -27.12   70
165  ω    -97.00 -62.00   0.50    4.28    --  -86.25 -83.00 -57.06   70
166  ω   -111.00 -65.00   0.50    4.28    --  -86.25 -76.00  24.45   92
167  ω   -120.00 -49.00   0.50    4.28    --  -74.00 -83.00  27.86  142
168  ω   -118.00 -66.00   0.50    4.28    --  -86.25 -74.00 -83.72  104
169  ω   -123.00 -96.00   0.50    1.07    --  -58.00 -82.00-133.30   54
170  ω   -124.00 -92.00   0.50    1.07    --  -54.00 -79.00-179.34   64
171  ω   -139.00-114.00   0.50    4.28    --  -86.25 -86.00 -52.00   50
172  ω   -156.00 -65.00   0.50    4.28    --  -86.25 -75.00  11.34  182
173  ω   -145.00-118.00   0.50    4.28    --  -74.00 -77.00 137.84   54
174  ω    -99.00 -62.00   0.50    4.28    --  -86.25 -83.00 155.10   74
175  ω   -155.00-129.00   0.50    4.28    --  -86.25 -81.00 171.13   52
176  ω   -156.00 -62.00   0.50    4.28    --  -86.25 -82.00  57.83  188
177  ω    -87.00 -62.00   0.50    4.28    --  -86.25  86.00  65.00   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      0.0314767000
_diffrn_orient_matrix_UB_12      -0.0115939000
_diffrn_orient_matrix_UB_13      -0.0684692000
_diffrn_orient_matrix_UB_21      0.0011547000
_diffrn_orient_matrix_UB_22      0.1265117000
_diffrn_orient_matrix_UB_23      -0.0070344000
_diffrn_orient_matrix_UB_31      0.0815687000
_diffrn_orient_matrix_UB_32      0.0026756000
_diffrn_orient_matrix_UB_33      0.0343181000
_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                7690
_reflns_number_total             8169
_reflns_odcompleteness_completeness 99.93
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.042
_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)+(0.0598P)²+2.5894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1068
_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
 O4-H4
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C38(H38A,H38B)
3.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), C40(H40), C42(H42)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C)
;
_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
Mn Mn 0.46707(2) 0.48440(2) 0.75374(2) 0.02570(9) Uani 1 1 d . . . . .
P1 P 0.42745(3) 0.31401(4) 0.78716(2) 0.02546(11) Uani 1 1 d . . . . .
P2 P 0.48651(3) 0.66309(4) 0.71587(2) 0.02752(11) Uani 1 1 d . . . . .
O1 O 0.61838(8) 0.41375(12) 0.72587(8) 0.0398(3) Uani 1 1 d . . . . .
O2 O 0.40776(9) 0.40133(12) 0.62079(7) 0.0390(3) Uani 1 1 d . . . . .
O3 O 0.36488(7) 0.54733(10) 0.77866(6) 0.0279(3) Uani 1 1 d . . . . .
O4 O 0.27345(8) 0.57447(12) 0.67370(7) 0.0351(3) Uani 1 1 d D . . . .
H4 H 0.3063(12) 0.570(2) 0.7063(10) 0.042 Uiso 1 1 d DR . . . .
N N 0.50461(10) 0.52653(13) 0.84696(9) 0.0345(4) Uani 1 1 d . . . . .
C1 C 0.55905(12) 0.44050(15) 0.73634(10) 0.0328(4) Uani 1 1 d . . . . .
C2 C 0.42902(11) 0.43860(15) 0.67148(10) 0.0311(4) Uani 1 1 d . . . . .
C3 C 0.52419(13) 0.55625(18) 0.89885(11) 0.0410(5) Uani 1 1 d . . . . .
C4 C 0.54776(19) 0.6034(3) 0.96546(14) 0.0691(8) Uani 1 1 d . . . . .
H4A H 0.575532 0.672292 0.960258 0.104 Uiso 1 1 calc GR . . . .
H4B H 0.580641 0.550745 0.991389 0.104 Uiso 1 1 calc GR . . . .
H4C H 0.502694 0.618248 0.988817 0.104 Uiso 1 1 calc GR . . . .
C5 C 0.47011(11) 0.25182(15) 0.86470(9) 0.0296(4) Uani 1 1 d . . . . .
C6 C 0.54783(12) 0.26475(16) 0.88215(10) 0.0358(4) Uani 1 1 d . . . . .
H6 H 0.577218 0.308436 0.855035 0.043 Uiso 1 1 calc R . . . .
C7 C 0.58237(13) 0.21402(18) 0.93898(11) 0.0425(5) Uani 1 1 d . . . . .
H7 H 0.635469 0.221774 0.950216 0.051 Uiso 1 1 calc R . . . .
C8 C 0.53951(14) 0.15238(18) 0.97912(11) 0.0440(5) Uani 1 1 d . . . . .
H8 H 0.563103 0.119053 1.018482 0.053 Uiso 1 1 calc R . . . .
C9 C 0.46249(14) 0.13873(18) 0.96248(11) 0.0423(5) Uani 1 1 d . . . . .
H9 H 0.433360 0.095968 0.990294 0.051 Uiso 1 1 calc R . . . .
C10 C 0.42778(12) 0.18746(16) 0.90520(10) 0.0347(4) Uani 1 1 d . . . . .
H10 H 0.374987 0.177043 0.893451 0.042 Uiso 1 1 calc R . . . .
C11 C 0.43342(11) 0.19943(15) 0.72866(9) 0.0285(4) Uani 1 1 d . . . . .
C12 C 0.50340(14) 0.17371(18) 0.70654(14) 0.0481(6) Uani 1 1 d . . . . .
H12 H 0.547245 0.213966 0.723127 0.058 Uiso 1 1 calc R . . . .
C13 C 0.50982(16) 0.09034(19) 0.66077(14) 0.0530(6) Uani 1 1 d . . . . .
H13 H 0.558067 0.072676 0.646575 0.064 Uiso 1 1 calc R . . . .
C14 C 0.44607(15) 0.03237(17) 0.63549(11) 0.0446(5) Uani 1 1 d . . . . .
H14 H 0.449809 -0.022230 0.602102 0.053 Uiso 1 1 calc R . . . .
C15 C 0.37743(14) 0.0545(2) 0.65913(13) 0.0510(6) Uani 1 1 d . . . . .
H15 H 0.333955 0.012754 0.643382 0.061 Uiso 1 1 calc R . . . .
C16 C 0.37090(12) 0.13740(19) 0.70581(13) 0.0446(5) Uani 1 1 d . . . . .
H16 H 0.323179 0.151484 0.722120 0.054 Uiso 1 1 calc R . . . .
C17 C 0.32603(11) 0.32604(15) 0.79879(9) 0.0285(4) Uani 1 1 d . . . . .
H17A H 0.297103 0.346234 0.756005 0.034 Uiso 1 1 calc R . . . .
H17B H 0.306633 0.254408 0.813611 0.034 Uiso 1 1 calc R . . . .
C18 C 0.31561(10) 0.41320(15) 0.85037(9) 0.0280(4) Uani 1 1 d . . . . .
C19 C 0.28748(11) 0.38852(16) 0.91111(10) 0.0309(4) Uani 1 1 d . . . . .
H19 H 0.274559 0.314407 0.920397 0.037 Uiso 1 1 calc R . . . .
C20 C 0.27787(12) 0.46981(17) 0.95844(10) 0.0340(4) Uani 1 1 d . . . . .
C21 C 0.29751(12) 0.57713(17) 0.94319(10) 0.0348(4) Uani 1 1 d . . . . .
H21 H 0.290901 0.633756 0.974748 0.042 Uiso 1 1 calc R . . . .
C22 C 0.32640(11) 0.60497(16) 0.88372(10) 0.0311(4) Uani 1 1 d . . . . .
C23 C 0.33644(11) 0.52197(15) 0.83634(9) 0.0279(4) Uani 1 1 d . . . . .
C24 C 0.24646(15) 0.4427(2) 1.02320(12) 0.0472(5) Uani 1 1 d . . . . .
H24A H 0.191096 0.450654 1.017949 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.268018 0.493200 1.058020 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.259754 0.366627 1.035926 0.071 Uiso 1 1 calc GR . . . .
C25 C 0.34761(13) 0.72145(16) 0.86862(11) 0.0385(5) Uani 1 1 d . . . . .
H25A H 0.314932 0.748277 0.829951 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.400745 0.723920 0.858697 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.341000 0.768288 0.907329 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.54514(11) 0.68378(16) 0.64633(10) 0.0333(4) Uani 1 1 d . . . . .
C27 C 0.57766(13) 0.78612(19) 0.63588(12) 0.0434(5) Uani 1 1 d . . . . .
H27 H 0.575714 0.842552 0.668420 0.052 Uiso 1 1 calc R . . . .
C28 C 0.61286(16) 0.8065(2) 0.57846(14) 0.0560(6) Uani 1 1 d . . . . .
H28 H 0.634698 0.876761 0.571851 0.067 Uiso 1 1 calc R . . . .
C29 C 0.61638(15) 0.7247(2) 0.53053(13) 0.0519(6) Uani 1 1 d . . . . .
H29 H 0.639826 0.739214 0.490884 0.062 Uiso 1 1 calc R . . . .
C30 C 0.58555(13) 0.62216(19) 0.54090(11) 0.0422(5) Uani 1 1 d . . . . .
H30 H 0.588358 0.565531 0.508600 0.051 Uiso 1 1 calc R . . . .
C31 C 0.55050(12) 0.60186(17) 0.59847(10) 0.0358(4) Uani 1 1 d . . . . .
H31 H 0.529821 0.530912 0.605376 0.043 Uiso 1 1 calc R . . . .
C32 C 0.53189(11) 0.75950(16) 0.77771(10) 0.0310(4) Uani 1 1 d . . . . .
C33 C 0.60451(12) 0.73190(18) 0.80603(12) 0.0405(5) Uani 1 1 d . . . . .
H33 H 0.627610 0.665294 0.793470 0.049 Uiso 1 1 calc R . . . .
C34 C 0.64322(14) 0.8015(2) 0.85256(12) 0.0467(5) Uani 1 1 d . . . . .
H34 H 0.692565 0.782283 0.871787 0.056 Uiso 1 1 calc R . . . .
C35 C 0.60977(14) 0.8987(2) 0.87080(12) 0.0452(5) Uani 1 1 d . . . . .
H35 H 0.636343 0.946069 0.902558 0.054 Uiso 1 1 calc R . . . .
C36 C 0.53816(13) 0.92732(18) 0.84320(11) 0.0399(5) Uani 1 1 d . . . . .
H36 H 0.515431 0.994112 0.855936 0.048 Uiso 1 1 calc R . . . .
C37 C 0.49913(12) 0.85757(17) 0.79638(10) 0.0338(4) Uani 1 1 d . . . . .
H37 H 0.449879 0.877381 0.777196 0.041 Uiso 1 1 calc R . . . .
C38 C 0.39847(11) 0.73698(15) 0.68383(9) 0.0287(4) Uani 1 1 d . . . . .
H38A H 0.361621 0.733776 0.717843 0.034 Uiso 1 1 calc R . . . .
H38B H 0.410705 0.815517 0.676652 0.034 Uiso 1 1 calc R . . . .
C39 C 0.36229(11) 0.68891(15) 0.61929(9) 0.0290(4) Uani 1 1 d . . . . .
C40 C 0.38732(11) 0.72260(16) 0.55883(10) 0.0326(4) Uani 1 1 d . . . . .
H40 H 0.426430 0.776399 0.559517 0.039 Uiso 1 1 calc R . . . .
C41 C 0.35741(12) 0.68072(17) 0.49766(10) 0.0366(4) Uani 1 1 d . . . . .
C42 C 0.30019(12) 0.60262(18) 0.49830(10) 0.0380(5) Uani 1 1 d . . . . .
H42 H 0.278401 0.573424 0.457057 0.046 Uiso 1 1 calc R . . . .
C43 C 0.27370(12) 0.56571(16) 0.55695(10) 0.0353(4) Uani 1 1 d . . . . .
C44 C 0.30425(11) 0.61028(16) 0.61801(10) 0.0305(4) Uani 1 1 d . . . . .
C45 C 0.38753(15) 0.7161(2) 0.43354(11) 0.0491(6) Uani 1 1 d . . . . .
H45A H 0.370058 0.791090 0.422271 0.074 Uiso 1 1 calc GR . . . .
H45B H 0.368992 0.665530 0.397640 0.074 Uiso 1 1 calc GR . . . .
H45C H 0.443145 0.714670 0.438950 0.074 Uiso 1 1 calc GR . . . .
C46 C 0.21819(14) 0.47287(19) 0.55701(13) 0.0454(5) Uani 1 1 d . . . . .
H46A H 0.199162 0.454930 0.510968 0.068 Uiso 1 1 calc GR . . . .
H46B H 0.175674 0.494740 0.581981 0.068 Uiso 1 1 calc GR . . . .
H46C H 0.243315 0.408024 0.578132 0.068 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn P1 2.3020(5) . ?
Mn P2 2.3327(5) . ?
Mn O3 2.0677(13) . ?
Mn N 1.9965(18) . ?
Mn C1 1.778(2) . ?
Mn C2 1.814(2) . ?
P1 C5 1.8304(19) . ?
P1 C11 1.8304(19) . ?
P1 C17 1.8376(19) . ?
P2 C26 1.837(2) . ?
P2 C32 1.8360(19) . ?
P2 C38 1.8585(19) . ?
O1 C1 1.137(3) . ?
O2 C2 1.146(2) . ?
O3 C23 1.344(2) . ?
O4 H4 0.836(17) . ?
O4 C44 1.363(2) . ?
N C3 1.128(3) . ?
C3 C4 1.480(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.396(3) . ?
C5 C10 1.396(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.405(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 C21 1.388(3) . ?
C20 C24 1.501(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 C23 1.409(3) . ?
C22 C25 1.500(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.392(3) . ?
C26 C31 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(3) . ?
C32 C37 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(3) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.510(3) . ?
C39 C40 1.395(3) . ?
C39 C44 1.399(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(3) . ?
C41 C42 1.387(3) . ?
C41 C45 1.504(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 C44 1.403(3) . ?
C43 C46 1.494(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn P2 170.78(2) . . ?
O3 Mn P1 87.86(4) . . ?
O3 Mn P2 84.03(4) . . ?
N Mn P1 92.20(5) . . ?
N Mn P2 91.34(5) . . ?
N Mn O3 84.17(6) . . ?
C1 Mn P1 95.66(6) . . ?
C1 Mn P2 92.72(6) . . ?
C1 Mn O3 174.80(7) . . ?
C1 Mn N 91.86(8) . . ?
C1 Mn C2 89.78(9) . . ?
C2 Mn P1 83.98(6) . . ?
C2 Mn P2 92.26(6) . . ?
C2 Mn O3 94.41(7) . . ?
C2 Mn N 175.97(8) . . ?
C5 P1 Mn 120.42(6) . . ?
C5 P1 C11 101.05(8) . . ?
C5 P1 C17 104.65(9) . . ?
C11 P1 Mn 117.08(6) . . ?
C11 P1 C17 104.99(9) . . ?
C17 P1 Mn 107.11(6) . . ?
C26 P2 Mn 119.16(7) . . ?
C26 P2 C38 100.67(9) . . ?
C32 P2 Mn 115.98(6) . . ?
C32 P2 C26 100.80(9) . . ?
C32 P2 C38 103.11(9) . . ?
C38 P2 Mn 114.60(6) . . ?
C23 O3 Mn 122.19(11) . . ?
C44 O4 H4 111.2(17) . . ?
C3 N Mn 176.02(17) . . ?
O1 C1 Mn 178.87(19) . . ?
O2 C2 Mn 174.29(17) . . ?
N C3 C4 175.8(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 119.03(15) . . ?
C6 C5 C10 119.08(18) . . ?
C10 C5 P1 121.81(15) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C12 C11 P1 118.92(15) . . ?
C16 C11 P1 122.32(16) . . ?
C16 C11 C12 118.76(19) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.3(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
P1 C17 H17A 109.8 . . ?
P1 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 P1 109.18(13) . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C19 C18 C17 122.08(17) . . ?
C19 C18 C23 119.96(17) . . ?
C23 C18 C17 117.95(17) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.64(18) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C24 121.24(19) . . ?
C21 C20 C19 117.56(19) . . ?
C21 C20 C24 121.20(19) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.63(19) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 119.39(18) . . ?
C21 C22 C25 121.59(18) . . ?
C23 C22 C25 119.02(18) . . ?
O3 C23 C18 121.01(17) . . ?
O3 C23 C22 120.18(17) . . ?
C18 C23 C22 118.80(18) . . ?
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 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P2 120.55(16) . . ?
C27 C26 C31 118.3(2) . . ?
C31 C26 P2 120.67(16) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P2 116.79(15) . . ?
C37 C32 P2 124.12(15) . . ?
C37 C32 C33 119.07(18) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 120.48(19) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
P2 C38 H38A 109.1 . . ?
P2 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 P2 112.69(13) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C40 C39 C38 119.58(17) . . ?
C40 C39 C44 118.45(18) . . ?
C44 C39 C38 121.97(17) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 C39 122.70(19) . . ?
C41 C40 H40 118.6 . . ?
C40 C41 C45 121.3(2) . . ?
C42 C41 C40 117.27(19) . . ?
C42 C41 C45 121.4(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.33(19) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C44 119.25(19) . . ?
C42 C43 C46 121.32(19) . . ?
C44 C43 C46 119.2(2) . . ?
O4 C44 C39 123.48(17) . . ?
O4 C44 C43 116.54(17) . . ?
C39 C44 C43 119.97(18) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.836(17) 1.728(17) 2.5575(18) 171(3) .

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 30.6 0.0 ?
2 0.250 -0.089 0.250 258.3 84.7 '1 CH2Cl2'
3 0.178 0.425 0.730 8.1 0.0 ?
4 0.322 0.925 0.770 8.1 0.0 ?
5 0.500 0.000 0.500 30.6 0.0 ?
6 0.750 -0.416 0.750 258.3 84.3 '1 CH2Cl2'
7 0.678 0.075 0.230 8.1 0.0 ?
8 0.822 0.575 0.270 8.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.777
