# 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. 
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data_MnBH4
_database_code_depnum_ccdc_archive 'CCDC 2002778'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-06
_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         'C12 H36 B Mn P4'
_chemical_formula_sum            'C12 H36 B Mn P4'
_chemical_formula_weight         370.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8683(5)
_cell_length_b                   11.8704(5)
_cell_length_c                   28.4192(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4003.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.87
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0730 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.7135.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            35368
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.489
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5994
_reflns_number_total             6389
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.201
_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)+(0.0265P)²+9.4816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5075(13)
 0.4925(13)
2. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H,H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 B1-H1 \\sim B1-H2
 with sigma of 0.02
 Mn1-H1 \\sim Mn1-H2
 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C9(H9A,H9B), C10(H10A,H10B)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 0.48854(4) 0.75854(4) 0.37339(2) 0.01313(10) Uani 1 1 d D . . . .
P1 P 0.50724(7) 0.77387(8) 0.45083(3) 0.01679(15) Uani 1 1 d . . . . .
P2 P 0.62103(8) 0.63104(8) 0.38099(3) 0.02229(19) Uani 1 1 d . . . . .
P3 P 0.46707(8) 0.73580(11) 0.29607(3) 0.0258(2) Uani 1 1 d . . . . .
P4 P 0.34337(7) 0.64397(7) 0.37652(3) 0.01678(17) Uani 1 1 d . . . . .
C1 C 0.6115(4) 0.8742(4) 0.47421(14) 0.0307(9) Uani 1 1 d . . . . .
H1A H 0.588825 0.951180 0.466118 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.685550 0.858236 0.460443 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.615762 0.866593 0.508499 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.3904(3) 0.8089(4) 0.49006(14) 0.0292(8) Uani 1 1 d . . . . .
H2A H 0.416495 0.806818 0.522764 0.044 Uiso 1 1 calc GR . . . .
H2B H 0.329531 0.754022 0.485808 0.044 Uiso 1 1 calc GR . . . .
H2C H 0.362532 0.884519 0.482642 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.5595(4) 0.6408(3) 0.47764(14) 0.0282(8) Uani 1 1 d . . . . .
H3A H 0.603415 0.658294 0.506355 0.034 Uiso 1 1 calc R . . . .
H3B H 0.494796 0.593042 0.486813 0.034 Uiso 1 1 calc R . . . .
C4 C 0.6340(4) 0.5771(4) 0.44264(15) 0.0326(9) Uani 1 1 d . . . . .
H4A H 0.613148 0.496309 0.443164 0.039 Uiso 1 1 calc R . . . .
H4B H 0.713537 0.583223 0.452767 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7645(4) 0.6834(5) 0.37118(19) 0.0470(14) Uani 1 1 d . . . . .
H5A H 0.773465 0.704440 0.338046 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.818848 0.624225 0.379146 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.777845 0.749430 0.391098 0.071 Uiso 1 1 calc GR . . . .
C6 C 0.6329(5) 0.4972(5) 0.3493(2) 0.0592(18) Uani 1 1 d . . . . .
H6A H 0.565370 0.451711 0.355006 0.089 Uiso 1 1 calc GR . . . .
H6B H 0.699526 0.456339 0.360336 0.089 Uiso 1 1 calc GR . . . .
H6C H 0.640060 0.512045 0.315471 0.089 Uiso 1 1 calc GR . . . .
C7 C 0.5860(4) 0.7428(7) 0.25487(18) 0.065(2) Uani 1 1 d . . . . .
H7A H 0.629129 0.811849 0.260608 0.098 Uiso 1 1 calc GR . . . .
H7B H 0.557494 0.743101 0.222509 0.098 Uiso 1 1 calc GR . . . .
H7C H 0.634867 0.677180 0.259506 0.098 Uiso 1 1 calc GR . . . .
C8 C 0.3730(4) 0.8345(4) 0.26474(15) 0.0391(11) Uani 1 1 d . . . . .
H8A H 0.298636 0.834311 0.279711 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.365654 0.811015 0.231826 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.404870 0.910631 0.266053 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.3994(5) 0.5993(4) 0.28196(15) 0.0398(11) Uani 1 1 d . . . . .
H9A H 0.357825 0.606002 0.251889 0.048 Uiso 1 1 calc R . . . .
H9B H 0.458070 0.540797 0.278053 0.048 Uiso 1 1 calc R . . . .
C10 C 0.3190(4) 0.5644(4) 0.32051(15) 0.0382(11) Uani 1 1 d . . . . .
H10A H 0.327948 0.482795 0.326614 0.046 Uiso 1 1 calc R . . . .
H10B H 0.240668 0.577366 0.309808 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2054(3) 0.7136(4) 0.38277(16) 0.0315(9) Uani 1 1 d . . . . .
H11A H 0.202063 0.752676 0.413124 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.145451 0.657015 0.381257 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.195432 0.768269 0.357259 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.3217(4) 0.5284(3) 0.41880(15) 0.0294(8) Uani 1 1 d . . . . .
H12A H 0.384335 0.474891 0.416516 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.250820 0.489654 0.411612 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.318344 0.559112 0.450780 0.044 Uiso 1 1 calc GR . . . .
B1 B 0.4963(4) 0.9402(3) 0.36553(18) 0.0243(8) Uani 1 1 d D . . . .
H1 H 0.402(3) 0.879(3) 0.3706(14) 0.029 Uiso 1 1 d DR . . . .
H2 H 0.582(3) 0.872(3) 0.3611(15) 0.029 Uiso 1 1 d DR . . . .
H3 H 0.499(4) 0.999(4) 0.3996(16) 0.029 Uiso 1 1 d R . . . .
H4 H 0.489(4) 0.992(4) 0.3301(15) 0.029 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P1 2.2194(9) . ?
Mn1 P2 2.1931(9) . ?
Mn1 P3 2.2284(10) . ?
Mn1 P4 2.1968(10) . ?
Mn1 B1 2.170(4) . ?
Mn1 H1 1.77(4) . ?
Mn1 H2 1.78(4) . ?
P1 C1 1.842(4) . ?
P1 C2 1.827(4) . ?
P1 C3 1.860(4) . ?
P2 C4 1.872(4) . ?
P2 C5 1.834(5) . ?
P2 C6 1.832(5) . ?
P3 C7 1.836(5) . ?
P3 C8 1.847(5) . ?
P3 C9 1.852(5) . ?
P4 C10 1.873(4) . ?
P4 C11 1.843(4) . ?
P4 C12 1.842(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1 H1 1.34(4) . ?
B1 H2 1.31(4) . ?
B1 H3 1.19(5) . ?
B1 H4 1.18(4) . ?

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 P3 177.59(5) . . ?
P1 Mn1 H1 92.0(13) . . ?
P1 Mn1 H2 94.0(14) . . ?
P2 Mn1 P1 83.53(4) . . ?
P2 Mn1 P3 95.48(4) . . ?
P2 Mn1 P4 97.53(4) . . ?
P2 Mn1 H1 169.0(13) . . ?
P2 Mn1 H2 95.2(12) . . ?
P3 Mn1 H1 89.3(13) . . ?
P3 Mn1 H2 88.3(14) . . ?
P4 Mn1 P1 95.11(4) . . ?
P4 Mn1 P3 82.84(4) . . ?
P4 Mn1 H1 92.8(12) . . ?
P4 Mn1 H2 165.0(13) . . ?
B1 Mn1 P1 90.94(14) . . ?
B1 Mn1 P2 131.72(12) . . ?
B1 Mn1 P3 91.36(14) . . ?
B1 Mn1 P4 130.74(12) . . ?
B1 Mn1 H1 38.0(12) . . ?
B1 Mn1 H2 37.2(12) . . ?
H1 Mn1 H2 75(2) . . ?
C1 P1 Mn1 118.55(14) . . ?
C1 P1 C3 100.2(2) . . ?
C2 P1 Mn1 123.22(14) . . ?
C2 P1 C1 98.2(2) . . ?
C2 P1 C3 101.3(2) . . ?
C3 P1 Mn1 111.71(13) . . ?
C4 P2 Mn1 112.78(13) . . ?
C5 P2 Mn1 114.65(18) . . ?
C5 P2 C4 100.5(2) . . ?
C6 P2 Mn1 127.23(18) . . ?
C6 P2 C4 99.1(3) . . ?
C6 P2 C5 98.5(3) . . ?
C7 P3 Mn1 122.4(2) . . ?
C7 P3 C8 97.4(3) . . ?
C7 P3 C9 103.6(3) . . ?
C8 P3 Mn1 117.88(16) . . ?
C8 P3 C9 100.9(2) . . ?
C9 P3 Mn1 111.66(15) . . ?
C10 P4 Mn1 113.50(15) . . ?
C11 P4 Mn1 115.01(14) . . ?
C11 P4 C10 99.8(2) . . ?
C12 P4 Mn1 126.67(14) . . ?
C12 P4 C10 99.0(2) . . ?
C12 P4 C11 98.5(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.6 . . ?
P1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 P1 110.3(3) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
P2 C4 H4A 109.0 . . ?
P2 C4 H4B 109.0 . . ?
C3 C4 P2 113.1(3) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 P3 110.9(3) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
P4 C10 H10A 109.1 . . ?
P4 C10 H10B 109.1 . . ?
C9 C10 P4 112.4(3) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Mn1 B1 H1 54.4(15) . . ?
Mn1 B1 H2 55.1(15) . . ?
Mn1 B1 H3 120(2) . . ?
Mn1 B1 H4 127(2) . . ?
H1 B1 H2 109(3) . . ?
H1 B1 H3 104(3) . . ?
H1 B1 H4 108(3) . . ?
H2 B1 H3 115(3) . . ?
H2 B1 H4 107(3) . . ?
H3 B1 H4 113(3) . . ?

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 C3 C4 29.9(3) . . . . ?
Mn1 P2 C4 C3 -6.6(4) . . . . ?
Mn1 P3 C9 C10 31.4(4) . . . . ?
Mn1 P4 C10 C9 -3.8(4) . . . . ?
P1 C3 C4 P2 -14.1(4) . . . . ?
P3 C9 C10 P4 -16.7(5) . . . . ?
C1 P1 C3 C4 -96.5(3) . . . . ?
C2 P1 C3 C4 162.9(3) . . . . ?
C5 P2 C4 C3 115.9(4) . . . . ?
C6 P2 C4 C3 -143.6(4) . . . . ?
C7 P3 C9 C10 164.9(4) . . . . ?
C8 P3 C9 C10 -94.7(4) . . . . ?
C11 P4 C10 C9 119.1(4) . . . . ?
C12 P4 C10 C9 -140.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5075(13)
2 0.4925(13)

####################################################################### 
# 
# 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_MnH_9BBN
_database_code_depnum_ccdc_archive 'CCDC 2002779'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-06
_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         'C20 H48 B Mn P4'
_chemical_formula_sum            'C20 H48 B Mn P4'
_chemical_formula_weight         478.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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                   11.3252(7)
_cell_length_b                   14.1954(9)
_cell_length_c                   16.8724(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.169(3)
_cell_angle_gamma                90
_cell_volume                     2641.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.442
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 109280 reflections, Rint = 0.0586
 (41025 with I > 3sig(I), Rint = 0.0405)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0.746411
_exptl_transmission_factor_min   0.645813
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9679
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.775
_diffrn_reflns_theta_min         2.870
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8236
_reflns_number_total             9679
_reflns_special_details          
;
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         9679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.047
_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)+(0.0323P)²+0.9934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.3989(6)
 0.6011(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Mn(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1A), C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C11(H11A,H11B), C12(H12A,H12B), C17(H17A,H17B), C18(H18A,H18B)
3.c Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.98400(2) 0.25360(2) 0.19431(2) 0.00944(5) Uani 1 1 d . . . . .
H1 H 1.1318(19) 0.2587(12) 0.1872(13) 0.011 Uiso 1 1 d R . . . .
H2 H 0.996(2) 0.2145(16) 0.1040(15) 0.030(6) Uiso 1 1 d . . . . .
P1 P 0.92046(4) 0.39342(3) 0.13810(3) 0.01125(7) Uani 1 1 d . . . . .
P2 P 0.78652(4) 0.22776(3) 0.17608(3) 0.01137(7) Uani 1 1 d . . . . .
P3 P 1.03105(4) 0.11853(3) 0.26330(3) 0.01307(8) Uani 1 1 d . . . . .
P4 P 1.03091(4) 0.31400(3) 0.31833(3) 0.01314(8) Uani 1 1 d . . . . .
C1 C 1.17415(15) 0.13067(11) 0.09784(11) 0.0172(3) Uani 1 1 d . . . . .
H1A H 1.149737 0.080898 0.132900 0.021 Uiso 1 1 calc R . . . .
C2 C 1.1257(2) 0.10195(13) 0.00757(12) 0.0262(4) Uani 1 1 d . . . . .
H2A H 1.164255 0.041754 -0.002125 0.031 Uiso 1 1 calc R . . . .
H2B H 1.037338 0.090672 -0.001846 0.031 Uiso 1 1 calc R . . . .
C3 C 1.1482(2) 0.17451(13) -0.05463(13) 0.0299(4) Uani 1 1 d . . . . .
H3A H 1.099626 0.156892 -0.109115 0.036 Uiso 1 1 calc R . . . .
H3B H 1.234812 0.172111 -0.056735 0.036 Uiso 1 1 calc R . . . .
C4 C 1.11629(19) 0.27576(13) -0.03577(12) 0.0235(4) Uani 1 1 d . . . . .
H4A H 1.027590 0.284147 -0.054982 0.028 Uiso 1 1 calc R . . . .
H4B H 1.155956 0.319238 -0.067551 0.028 Uiso 1 1 calc R . . . .
C5 C 1.15268(15) 0.30499(11) 0.05431(11) 0.0165(3) Uani 1 1 d . . . . .
H5 H 1.112744 0.366563 0.060382 0.020 Uiso 1 1 calc R . . . .
C6 C 1.29141(16) 0.31733(12) 0.08642(13) 0.0252(4) Uani 1 1 d . . . . .
H6A H 1.320514 0.364935 0.052437 0.030 Uiso 1 1 calc R . . . .
H6B H 1.306901 0.342202 0.142659 0.030 Uiso 1 1 calc R . . . .
C7 C 1.36527(18) 0.22698(14) 0.08661(16) 0.0307(5) Uani 1 1 d . . . . .
H7A H 1.449105 0.238237 0.118160 0.037 Uiso 1 1 calc R . . . .
H7B H 1.369319 0.212063 0.029976 0.037 Uiso 1 1 calc R . . . .
C8 C 1.31301(16) 0.14160(13) 0.12288(14) 0.0260(4) Uani 1 1 d . . . . .
H8A H 1.337292 0.146051 0.182956 0.031 Uiso 1 1 calc R . . . .
H8B H 1.350426 0.083836 0.106630 0.031 Uiso 1 1 calc R . . . .
C9 C 1.00430(15) 0.50431(11) 0.16248(11) 0.0180(3) Uani 1 1 d . . . . .
H9A H 1.037107 0.508255 0.221376 0.027 Uiso 1 1 calc R . . . .
H9B H 1.071023 0.506355 0.134354 0.027 Uiso 1 1 calc R . . . .
H9C H 0.949531 0.557525 0.144722 0.027 Uiso 1 1 calc R . . . .
C10 C 0.87143(16) 0.40633(13) 0.02654(11) 0.0195(3) Uani 1 1 d . . . . .
H10A H 0.824045 0.350981 0.003611 0.029 Uiso 1 1 calc R . . . .
H10B H 0.821357 0.463021 0.013582 0.029 Uiso 1 1 calc R . . . .
H10C H 0.942849 0.411851 0.003214 0.029 Uiso 1 1 calc R . . . .
C11 C 0.77286(14) 0.42293(11) 0.16169(10) 0.0151(3) Uani 1 1 d . . . . .
H11A H 0.784392 0.440119 0.219817 0.018 Uiso 1 1 calc R . . . .
H11B H 0.734986 0.476876 0.128141 0.018 Uiso 1 1 calc R . . . .
C12 C 0.69234(14) 0.33556(11) 0.14255(11) 0.0169(3) Uani 1 1 d . . . . .
H12A H 0.656421 0.332231 0.083356 0.020 Uiso 1 1 calc R . . . .
H12B H 0.625505 0.339186 0.171385 0.020 Uiso 1 1 calc R . . . .
C13 C 0.70597(16) 0.18335(12) 0.25228(11) 0.0207(3) Uani 1 1 d . . . . .
H13A H 0.730602 0.219960 0.302588 0.031 Uiso 1 1 calc R . . . .
H13B H 0.618300 0.189679 0.231007 0.031 Uiso 1 1 calc R . . . .
H13C H 0.726314 0.116868 0.263651 0.031 Uiso 1 1 calc R . . . .
C14 C 0.72158(16) 0.14654(12) 0.09237(11) 0.0200(3) Uani 1 1 d . . . . .
H14A H 0.755556 0.160578 0.045213 0.030 Uiso 1 1 calc R . . . .
H14B H 0.741320 0.081510 0.110002 0.030 Uiso 1 1 calc R . . . .
H14C H 0.633306 0.154321 0.077359 0.030 Uiso 1 1 calc R . . . .
C15 C 0.96819(17) 0.00253(11) 0.22827(12) 0.0221(3) Uani 1 1 d . . . . .
H15A H 0.880650 0.008211 0.206068 0.033 Uiso 1 1 calc R . . . .
H15B H 1.007132 -0.020917 0.185885 0.033 Uiso 1 1 calc R . . . .
H15C H 0.983249 -0.041563 0.274162 0.033 Uiso 1 1 calc R . . . .
C16 C 1.19151(16) 0.08438(13) 0.30021(11) 0.0205(3) Uani 1 1 d . . . . .
H16A H 1.239482 0.139996 0.321713 0.031 Uiso 1 1 calc R . . . .
H16B H 1.198156 0.037179 0.343393 0.031 Uiso 1 1 calc R . . . .
H16C H 1.222039 0.057825 0.255116 0.031 Uiso 1 1 calc R . . . .
C17 C 0.99465(16) 0.12860(12) 0.36475(10) 0.0185(3) Uani 1 1 d . . . . .
H17A H 0.905791 0.126628 0.359341 0.022 Uiso 1 1 calc R . . . .
H17B H 1.031922 0.076014 0.400321 0.022 Uiso 1 1 calc R . . . .
C18 C 1.04607(17) 0.22302(12) 0.40087(10) 0.0201(3) Uani 1 1 d . . . . .
H18A H 1.132611 0.215345 0.428311 0.024 Uiso 1 1 calc R . . . .
H18B H 1.001773 0.244105 0.441953 0.024 Uiso 1 1 calc R . . . .
C19 C 0.94767(17) 0.40559(12) 0.36202(11) 0.0206(3) Uani 1 1 d . . . . .
H19A H 0.861994 0.387892 0.352987 0.031 Uiso 1 1 calc R . . . .
H19B H 0.982416 0.411133 0.420592 0.031 Uiso 1 1 calc R . . . .
H19C H 0.954601 0.466158 0.335575 0.031 Uiso 1 1 calc R . . . .
C20 C 1.18337(16) 0.36777(13) 0.34515(11) 0.0223(3) Uani 1 1 d . . . . .
H20A H 1.241119 0.327242 0.325941 0.034 Uiso 1 1 calc R . . . .
H20B H 1.181033 0.429815 0.319363 0.034 Uiso 1 1 calc R . . . .
H20C H 1.208848 0.374790 0.404380 0.034 Uiso 1 1 calc R . . . .
B1 B 1.10697(16) 0.22815(12) 0.11224(12) 0.0133(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 H1 1.71(2) . ?
Mn1 H2 1.66(2) . ?
Mn1 P1 2.2462(4) . ?
Mn1 P2 2.2176(5) . ?
Mn1 P3 2.2433(5) . ?
Mn1 P4 2.2113(5) . ?
Mn1 B1 2.2058(17) . ?
P1 C9 1.8360(16) . ?
P1 C10 1.8463(18) . ?
P1 C11 1.8524(16) . ?
P2 C12 1.8773(16) . ?
P2 C13 1.8485(17) . ?
P2 C14 1.8417(17) . ?
P3 C15 1.8374(17) . ?
P3 C16 1.8465(17) . ?
P3 C17 1.8552(18) . ?
P4 C18 1.8783(17) . ?
P4 C19 1.8545(17) . ?
P4 C20 1.8474(18) . ?
C1 H1A 1.0000 . ?
C1 C2 1.551(3) . ?
C1 C8 1.540(3) . ?
C1 B1 1.624(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.533(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.538(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.551(3) . ?
C5 B1 1.626(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.531(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.536(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B1 H1 1.31(2) . ?
B1 H2 1.24(2) . ?

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
H1 Mn1 H2 70.1(11) . . ?
P1 Mn1 H1 99.1(6) . . ?
P1 Mn1 H2 89.6(8) . . ?
P2 Mn1 H1 166.3(7) . . ?
P2 Mn1 H2 96.4(8) . . ?
P2 Mn1 P1 82.624(16) . . ?
P2 Mn1 P3 92.487(17) . . ?
P3 Mn1 H1 87.3(6) . . ?
P3 Mn1 H2 97.5(8) . . ?
P3 Mn1 P1 171.748(18) . . ?
P4 Mn1 H1 91.3(7) . . ?
P4 Mn1 H2 161.4(8) . . ?
P4 Mn1 P1 92.390(17) . . ?
P4 Mn1 P2 102.274(18) . . ?
P4 Mn1 P3 82.121(17) . . ?
B1 Mn1 H1 36.2(7) . . ?
B1 Mn1 H2 33.9(8) . . ?
B1 Mn1 P1 93.85(5) . . ?
B1 Mn1 P2 130.31(5) . . ?
B1 Mn1 P3 94.38(5) . . ?
B1 Mn1 P4 127.42(5) . . ?
C9 P1 Mn1 124.29(6) . . ?
C9 P1 C10 99.40(8) . . ?
C9 P1 C11 101.77(7) . . ?
C10 P1 Mn1 120.74(6) . . ?
C10 P1 C11 96.89(8) . . ?
C11 P1 Mn1 109.10(5) . . ?
C12 P2 Mn1 113.13(5) . . ?
C13 P2 Mn1 127.01(6) . . ?
C13 P2 C12 98.69(8) . . ?
C14 P2 Mn1 115.08(6) . . ?
C14 P2 C12 100.31(8) . . ?
C14 P2 C13 98.38(8) . . ?
C15 P3 Mn1 124.77(6) . . ?
C15 P3 C16 98.78(8) . . ?
C15 P3 C17 102.39(8) . . ?
C16 P3 Mn1 119.91(6) . . ?
C16 P3 C17 96.75(8) . . ?
C17 P3 Mn1 109.67(6) . . ?
C18 P4 Mn1 113.37(6) . . ?
C19 P4 Mn1 127.86(6) . . ?
C19 P4 C18 98.99(8) . . ?
C20 P4 Mn1 113.68(6) . . ?
C20 P4 C18 100.37(9) . . ?
C20 P4 C19 98.30(9) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 B1 107.33(14) . . ?
C8 C1 H1A 108.2 . . ?
C8 C1 C2 113.97(15) . . ?
C8 C1 B1 110.91(14) . . ?
B1 C1 H1A 108.2 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.77(16) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.83(16) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 115.80(16) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5 108.1 . . ?
C4 C5 C6 113.43(14) . . ?
C4 C5 B1 111.26(14) . . ?
C6 C5 H5 108.1 . . ?
C6 C5 B1 107.56(14) . . ?
B1 C5 H5 108.1 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.57(15) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C6 C7 C8 113.71(15) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C1 C8 H8A 108.4 . . ?
C1 C8 H8B 108.4 . . ?
C7 C8 C1 115.61(16) . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 110.3 . . ?
P1 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 P1 107.16(10) . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
P2 C12 H12A 109.9 . . ?
P2 C12 H12B 109.9 . . ?
C11 C12 P2 109.08(11) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14A 109.5 . . ?
P2 C14 H14B 109.5 . . ?
P2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P3 C17 H17A 110.3 . . ?
P3 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C18 C17 P3 106.88(11) . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
P4 C18 H18A 109.6 . . ?
P4 C18 H18B 109.6 . . ?
C17 C18 P4 110.15(12) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
P4 C19 H19A 109.5 . . ?
P4 C19 H19B 109.5 . . ?
P4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P4 C20 H20A 109.5 . . ?
P4 C20 H20B 109.5 . . ?
P4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Mn1 B1 H1 50.6(9) . . ?
Mn1 B1 H2 48.1(11) . . ?
H1 B1 H2 98.6(14) . . ?
C1 B1 Mn1 128.16(11) . . ?
C1 B1 H1 115.0(8) . . ?
C1 B1 H2 110.2(10) . . ?
C1 B1 C5 104.93(12) . . ?
C5 B1 Mn1 126.90(11) . . ?
C5 B1 H1 109.3(8) . . ?
C5 B1 H2 119.2(11) . . ?

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 C11 C12 -47.88(12) . . . . ?
Mn1 P2 C12 C11 -18.21(13) . . . . ?
Mn1 P3 C17 C18 -46.92(13) . . . . ?
Mn1 P4 C18 C17 -12.84(14) . . . . ?
P1 C11 C12 P2 39.72(14) . . . . ?
P3 C17 C18 P4 35.74(14) . . . . ?
C1 C2 C3 C4 -46.5(3) . . . . ?
C2 C1 C8 C7 70.3(2) . . . . ?
C2 C1 B1 Mn1 117.17(15) . . . . ?
C2 C1 B1 C5 -64.24(17) . . . . ?
C2 C3 C4 C5 40.9(3) . . . . ?
C3 C4 C5 C6 71.5(2) . . . . ?
C3 C4 C5 B1 -50.0(2) . . . . ?
C4 C5 C6 C7 -64.0(2) . . . . ?
C4 C5 B1 Mn1 -120.77(15) . . . . ?
C4 C5 B1 C1 60.61(18) . . . . ?
C5 C6 C7 C8 -46.9(3) . . . . ?
C6 C5 B1 Mn1 114.43(15) . . . . ?
C6 C5 B1 C1 -64.19(17) . . . . ?
C6 C7 C8 C1 42.0(3) . . . . ?
C8 C1 C2 C3 -63.6(2) . . . . ?
C8 C1 B1 Mn1 -117.74(16) . . . . ?
C8 C1 B1 C5 60.85(18) . . . . ?
C9 P1 C11 C12 179.19(12) . . . . ?
C10 P1 C11 C12 78.05(13) . . . . ?
C13 P2 C12 C11 118.46(13) . . . . ?
C14 P2 C12 C11 -141.30(12) . . . . ?
C15 P3 C17 C18 178.77(12) . . . . ?
C16 P3 C17 C18 78.21(13) . . . . ?
C19 P4 C18 C17 125.34(13) . . . . ?
C20 P4 C18 C17 -134.43(13) . . . . ?
B1 C1 C2 C3 59.6(2) . . . . ?
B1 C1 C8 C7 -50.9(2) . . . . ?
B1 C5 C6 C7 59.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.3989(6)
2 0.6011(6)

####################################################################### 
# 
# 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_MnHdmpe_bridging_trans
_database_code_depnum_ccdc_archive 'CCDC 2002781'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_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         'C30 H82 Mn2 P10'
_chemical_formula_sum            'C30 H82 Mn2 P10'
_chemical_formula_weight         862.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8329(9)
_cell_length_b                   14.9650(10)
_cell_length_c                   11.0995(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.760(3)
_cell_angle_gamma                90
_cell_volume                     2241.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    100
_cell_measurement_theta_max      39.40
_cell_measurement_theta_min      2.533
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;   
 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0544 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.8702.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.238
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            106256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         40.243
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11407
_reflns_number_total             14051
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         14051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+0.3944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C13(H13A,H13B), C12(H12A,H12B), C3(H3A,H3B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C15(H15A,
 H15B,H15C), C14(H14A,H14B,H14C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C),
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_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 0.24176(2) 0.50650(2) 0.71352(2) 0.00850(2) Uani 1 1 d . . . . .
H1 H 0.1416(11) 0.4758(10) 0.6355(14) 0.037(4) Uiso 1 1 d . . . . .
P3 P 0.15090(2) 0.48685(2) 0.85167(2) 0.01297(4) Uani 1 1 d . . . . .
P2 P 0.16536(2) 0.63686(2) 0.67614(2) 0.01251(3) Uani 1 1 d . . . . .
P5 P 0.28747(2) 0.50549(2) 0.53533(2) 0.01188(3) Uani 1 1 d . . . . .
P4 P 0.28572(2) 0.36449(2) 0.71217(2) 0.01140(3) Uani 1 1 d . . . . .
P1 P 0.37996(2) 0.55898(2) 0.83672(2) 0.01052(3) Uani 1 1 d . . . . .
C8 C 0.19732(7) 0.48362(7) 1.02198(8) 0.02191(16) Uani 1 1 d . . . . .
H8A H 0.247271 0.436426 1.043500 0.033 Uiso 1 1 calc GR . . . .
H8B H 0.142068 0.471358 1.061643 0.033 Uiso 1 1 calc GR . . . .
H8C H 0.227121 0.541390 1.050628 0.033 Uiso 1 1 calc GR . . . .
C9 C 0.06732(7) 0.38948(6) 0.83937(8) 0.02196(16) Uani 1 1 d . . . . .
H9A H 0.032522 0.381454 0.753052 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.018892 0.399500 0.890444 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.106189 0.335792 0.868093 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.05602(6) 0.57719(6) 0.83876(9) 0.02114(15) Uani 1 1 d . . . . .
H7A H -0.004417 0.560169 0.777046 0.025 Uiso 1 1 calc R . . . .
H7B H 0.037753 0.585656 0.919360 0.025 Uiso 1 1 calc R . . . .
C6 C 0.09815(7) 0.66406(6) 0.79948(8) 0.02026(15) Uani 1 1 d . . . . .
H6A H 0.144065 0.691642 0.870930 0.024 Uiso 1 1 calc R . . . .
H6B H 0.043865 0.706831 0.767909 0.024 Uiso 1 1 calc R . . . .
C4 C 0.22322(7) 0.74671(5) 0.66110(9) 0.02112(15) Uani 1 1 d . . . . .
H4A H 0.278430 0.756338 0.732185 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.173860 0.794093 0.658214 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.247991 0.747827 0.584927 0.032 Uiso 1 1 calc GR . . . .
C5 C 0.06372(6) 0.64748(6) 0.53829(8) 0.02155(15) Uani 1 1 d . . . . .
H5A H 0.090747 0.644712 0.463856 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.029966 0.704807 0.540749 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.016379 0.598572 0.536912 0.032 Uiso 1 1 calc GR . . . .
C15 C 0.33563(7) 0.60085(6) 0.45997(8) 0.01923(14) Uani 1 1 d . . . . .
H15A H 0.282774 0.644952 0.433864 0.029 Uiso 1 1 calc GR . . . .
H15B H 0.358639 0.579516 0.387656 0.029 Uiso 1 1 calc GR . . . .
H15C H 0.390964 0.628582 0.518488 0.029 Uiso 1 1 calc GR . . . .
C14 C 0.19533(7) 0.46995(7) 0.39596(8) 0.02398(17) Uani 1 1 d . . . . .
H14A H 0.168332 0.411449 0.410843 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.227412 0.465768 0.325775 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.141478 0.513816 0.377496 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.38848(6) 0.42222(5) 0.53471(8) 0.01911(14) Uani 1 1 d . . . . .
H13A H 0.377712 0.393553 0.452436 0.023 Uiso 1 1 calc R . . . .
H13B H 0.453119 0.453478 0.549965 0.023 Uiso 1 1 calc R . . . .
C12 C 0.39119(6) 0.35032(5) 0.63354(8) 0.01694(13) Uani 1 1 d . . . . .
H12A H 0.454672 0.354242 0.695436 0.020 Uiso 1 1 calc R . . . .
H12B H 0.387342 0.290494 0.594708 0.020 Uiso 1 1 calc R . . . .
C11 C 0.19543(7) 0.28418(5) 0.62318(8) 0.01964(14) Uani 1 1 d . . . . .
H11A H 0.138910 0.278069 0.662471 0.029 Uiso 1 1 calc GR . . . .
H11B H 0.227409 0.225904 0.621484 0.029 Uiso 1 1 calc GR . . . .
H11C H 0.172218 0.306116 0.538526 0.029 Uiso 1 1 calc GR . . . .
C10 C 0.32875(7) 0.28900(5) 0.84535(8) 0.01880(14) Uani 1 1 d . . . . .
H10A H 0.387343 0.314788 0.900396 0.028 Uiso 1 1 calc GR . . . .
H10B H 0.345785 0.230686 0.815616 0.028 Uiso 1 1 calc GR . . . .
H10C H 0.275899 0.281570 0.890538 0.028 Uiso 1 1 calc GR . . . .
C2 C 0.47996(6) 0.60823(6) 0.77090(8) 0.02153(16) Uani 1 1 d . . . . .
H2A H 0.502017 0.564367 0.717144 0.032 Uiso 1 1 calc GR . . . .
H2B H 0.535863 0.624840 0.838030 0.032 Uiso 1 1 calc GR . . . .
H2C H 0.454872 0.661526 0.722729 0.032 Uiso 1 1 calc GR . . . .
C1 C 0.37136(7) 0.65147(6) 0.94540(8) 0.02145(16) Uani 1 1 d . . . . .
H1A H 0.324667 0.696644 0.903157 0.032 Uiso 1 1 calc GR . . . .
H1B H 0.436858 0.678661 0.974093 0.032 Uiso 1 1 calc GR . . . .
H1C H 0.348025 0.627903 1.016320 0.032 Uiso 1 1 calc GR . . . .
C3 C 0.45724(5) 0.48112(5) 0.95053(7) 0.01312(11) Uani 1 1 d . . . . .
H3A H 0.412125 0.449155 0.993710 0.016 Uiso 1 1 calc R . . . .
H3B H 0.485487 0.435860 0.903059 0.016 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
Mn1 H1 1.533(15) . ?
Mn1 P3 2.2066(2) . ?
Mn1 P2 2.2138(2) . ?
Mn1 P5 2.2055(2) . ?
Mn1 P4 2.2115(3) . ?
Mn1 P1 2.2331(2) . ?
P3 C8 1.8579(9) . ?
P3 C9 1.8463(9) . ?
P3 C7 1.8676(9) . ?
P2 C6 1.8619(9) . ?
P2 C4 1.8520(9) . ?
P2 C5 1.8420(8) . ?
P5 C15 1.8509(8) . ?
P5 C14 1.8519(9) . ?
P5 C13 1.8734(8) . ?
P4 C12 1.8702(8) . ?
P4 C11 1.8534(8) . ?
P4 C10 1.8511(8) . ?
P1 C2 1.8539(9) . ?
P1 C1 1.8570(8) . ?
P1 C3 1.8708(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.5272(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.5310(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C3 1.5332(14) 3_667 ?
C3 H3A 0.9900 . ?
C3 H3B 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
P3 Mn1 H1 76.7(6) . . ?
P3 Mn1 P2 85.762(9) . . ?
P3 Mn1 P4 94.375(8) . . ?
P3 Mn1 P1 99.398(10) . . ?
P2 Mn1 H1 79.8(5) . . ?
P2 Mn1 P1 96.516(9) . . ?
P5 Mn1 H1 83.9(6) . . ?
P5 Mn1 P3 160.461(9) . . ?
P5 Mn1 P2 93.297(8) . . ?
P5 Mn1 P4 81.584(8) . . ?
P5 Mn1 P1 100.098(9) . . ?
P4 Mn1 H1 85.6(5) . . ?
P4 Mn1 P2 165.055(9) . . ?
P4 Mn1 P1 98.200(8) . . ?
P1 Mn1 H1 174.8(6) . . ?
C8 P3 Mn1 126.06(3) . . ?
C8 P3 C7 100.14(4) . . ?
C9 P3 Mn1 119.82(3) . . ?
C9 P3 C8 97.17(4) . . ?
C9 P3 C7 98.49(4) . . ?
C7 P3 Mn1 110.41(3) . . ?
C6 P2 Mn1 110.49(3) . . ?
C4 P2 Mn1 126.95(3) . . ?
C4 P2 C6 99.68(4) . . ?
C5 P2 Mn1 118.48(3) . . ?
C5 P2 C6 100.28(4) . . ?
C5 P2 C4 96.56(4) . . ?
C15 P5 Mn1 127.09(3) . . ?
C15 P5 C14 95.39(4) . . ?
C15 P5 C13 99.67(4) . . ?
C14 P5 Mn1 118.05(3) . . ?
C14 P5 C13 100.49(5) . . ?
C13 P5 Mn1 111.69(3) . . ?
C12 P4 Mn1 110.86(3) . . ?
C11 P4 Mn1 118.21(3) . . ?
C11 P4 C12 100.44(4) . . ?
C10 P4 Mn1 128.42(3) . . ?
C10 P4 C12 99.04(4) . . ?
C10 P4 C11 95.16(4) . . ?
C2 P1 Mn1 120.72(3) . . ?
C2 P1 C1 96.90(5) . . ?
C2 P1 C3 98.56(4) . . ?
C1 P1 Mn1 119.40(3) . . ?
C1 P1 C3 97.73(4) . . ?
C3 P1 Mn1 118.60(2) . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P3 C7 H7A 109.8 . . ?
P3 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 P3 109.40(6) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
P2 C6 H6A 110.1 . . ?
P2 C6 H6B 110.1 . . ?
C7 C6 P2 107.93(6) . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P5 C15 H15A 109.5 . . ?
P5 C15 H15B 109.5 . . ?
P5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P5 C14 H14A 109.5 . . ?
P5 C14 H14B 109.5 . . ?
P5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P5 C13 H13A 109.3 . . ?
P5 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 P5 111.41(5) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
C13 C12 P4 110.89(5) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C3 H3A 107.5 . . ?
P1 C3 H3B 107.5 . . ?
C3 C3 P1 119.31(7) 3_667 . ?
C3 C3 H3A 107.5 3_667 . ?
C3 C3 H3B 107.5 3_667 . ?
H3A C3 H3B 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P3 C7 C6 -33.22(7) . . . . ?
Mn1 P2 C6 C7 -36.66(7) . . . . ?
Mn1 P5 C13 C12 21.27(7) . . . . ?
Mn1 P4 C12 C13 -29.39(6) . . . . ?
Mn1 P1 C3 C3 -170.29(7) . . . 3_667 ?
P3 C7 C6 P2 42.59(7) . . . . ?
P5 C13 C12 P4 4.90(8) . . . . ?
C8 P3 C7 C6 101.57(7) . . . . ?
C9 P3 C7 C6 -159.52(6) . . . . ?
C4 P2 C6 C7 -172.28(6) . . . . ?
C5 P2 C6 C7 89.16(7) . . . . ?
C15 P5 C13 C12 157.83(6) . . . . ?
C14 P5 C13 C12 -104.78(7) . . . . ?
C11 P4 C12 C13 96.39(6) . . . . ?
C10 P4 C12 C13 -166.61(6) . . . . ?
C2 P1 C3 C3 57.60(9) . . . 3_667 ?
C1 P1 C3 C3 -40.62(9) . . . 3_667 ?

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

data_MnHdmpe_bridging_cis
_database_code_depnum_ccdc_archive 'CCDC 2002782'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-11
_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         'C30 H80.84 Mn2 P10'
_chemical_formula_sum            'C30 H82 Mn2 P10'
_chemical_formula_weight         862.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.392(2)
_cell_length_b                   10.4309(14)
_cell_length_c                   28.529(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.652(2)
_cell_angle_gamma                90
_cell_volume                     4528.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.584
_cell_measurement_theta_min      2.416
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8927.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56722
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.200
_diffrn_reflns_theta_min         1.338
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7949
_reflns_number_total             12351
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.297
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         12351
_refine_ls_number_restraints     870
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.1092
_refine_ls_restrained_S_all      1.000
_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)+(0.1569P)²+41.3264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2817
_refine_ls_wR_factor_ref         0.3234
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9415(11)
 0.0585(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C30A-P10A
 1.85 with sigma of 0.02
 C29A-P10A
 1.85 with sigma of 0.02
 C24A-P8A
 1.85 with sigma of 0.02
 P5A-C14A
 1.85 with sigma of 0.02
 C13A-P5A
 1.85 with sigma of 0.02
 C15A-P5A
 1.85 with sigma of 0.02
 C15A-C16A
 1.55 with sigma of 0.02
 C5A-P2A
 1.85 with sigma of 0.02
 P3A-C8A
 1.85 with sigma of 0.02
 C7A-C8A
 2.8 with sigma of 0.02
 C5A-C6A
 2.8 with sigma of 0.02
 C4A-C5A
 2.81 with sigma of 0.02
 C4A-C6A
 2.81 with sigma of 0.02
 C9A-C7A
 2.81 with sigma of 0.02
 C9A-C8A
 2.81 with sigma of 0.02
 C1A-C3A
 2.81 with sigma of 0.02
 C3A-C2A
 2.81 with sigma of 0.02
 C1A-C2A
 2.8 with sigma of 0.02
 C24A-C22A \\sim C22A-C23A \\sim C23A-C24A
 with sigma of 0.002
 C21A-C20A \\sim C20A-C19A \\sim C19A-C21A
 with sigma of 0.002
 C29A-C28A \\sim C28A-C30A \\sim C30A-C29A
 with sigma of 0.002
 C25A-C27A \\sim C27A-C26A \\sim C26A-C25A
 with sigma of 0.002
 C22A-C21A \\sim C27A-C28A \\sim C10A-C9A \\sim C15A-C16A
 with sigma of 0.002
 P10A-C28A \\sim P9A-C27A \\sim P8A-C22A \\sim P7A-C21A \\sim P3A-C9A
 with sigma of 0.002
 C30A-P10A \\sim C29A-P10A
 with sigma of 0.002
 C14A-C15A \\sim C15A-C13A \\sim C13A-C14A
 with sigma of 0.002
 C16A-C17A \\sim C17A-C18A \\sim C18A-C16A
 with sigma of 0.002
 C10A-C12A \\sim C12A-C11A \\sim C11A-C10A
 with sigma of 0.002
 C9A-C7A \\sim C7A-C8A \\sim C8A-C9A
 with sigma of 0.002
 C28A-C30A \\sim C30A-C29A \\sim C29A-C28A
 with sigma of 0.002
 C27A-C26A \\sim C26A-C25A \\sim C25A-C27A
 with sigma of 0.002
 C23A-C24A \\sim C24A-C22A \\sim C22A-C23A
 with sigma of 0.002
 C20A-C21A \\sim C21A-C19A \\sim C19A-C20A
 with sigma of 0.002
 C20A-P7A \\sim P7A-C19A
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C10A) = Uanis(C9A)
Uanis(C28A) = Uanis(C27A)
Uanis(C3) = Uanis(C3A) = Uanis(C4A) = Uanis(C4)
Uanis(P7) = Uanis(P2A)
Uanis(P9A) = Uanis(P2)
Uanis(P10A) = Uanis(P9)
Uanis(P8) = Uanis(P7A)
Uanis(P8A) = Uanis(P10)
Uanis(P1) = Uanis(P3A)
Uanis(P4) = Uanis(P5A)
Uanis(P3) = Uanis(P4A)
Uanis(P6A) = Uanis(P5)
Uanis(P1A) = Uanis(P6)
Uanis(C21) = Uanis(C5A)
Uanis(C20) = Uanis(C4A)
Uanis(C6A) = Uanis(C19)
Uanis(C27A) = Uanis(C6)
Uanis(C21A) = Uanis(C23)
Uanis(C22A) = Uanis(C30)
Uanis(C5) = Uanis(C23A)
Uanis(C26A) = Uanis(C5)
Uanis(C27) = Uanis(C29A)
Uanis(C25) = Uanis(C30A) = Uanis(C26) = Uanis(C20A)
Uanis(C25A) = Uanis(C29)
Uanis(C24) = Uanis(C19A)
Uanis(C29) = Uanis(C24A)
Uanis(C1A) = Uanis(C17)
Uanis(C17) = Uanis(C1A)
Uanis(C2) = Uanis(C7A)
Uanis(C9A) = Uanis(C1)
Uanis(C12A) = Uanis(C7)
Uanis(C9) = Uanis(C11A)
Uanis(C16A) = Uanis(C14)
Uanis(C18A) = Uanis(C13)
Uanis(C17A) = Uanis(C8)
Uanis(C14A) = Uanis(C18)
Uanis(C13A) = Uanis(C11)
Uanis(C15A) = Uanis(C12)
Uanis(C2A) = Uanis(C16)
Uanis(C8A) = Uanis(C2)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(P1A)=Sof(P2A)=Sof(P3A)=Sof(P4A)=Sof(P5A)=Sof(P6A)=Sof(P7A)=Sof(P8A)=
 Sof(P9A)=Sof(P10A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13A)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H)=Sof(P1)=Sof(P2)=Sof(P3)=Sof(P4)=Sof(P5)=Sof(P6)=Sof(P7)=Sof(P8)=
 Sof(P9)=Sof(P10)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Fixed Uiso: H(0.03)
7.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C9(H9A,H9B), C10(H10A,H10B), C15(H15A,H15B),
 C16(H16A,H16B), C21(H21A,H21B), C22(H22A,H22B), C27(H27A,H27B), C28(H28A,H28B),
  C3A(H3AA,H3AB), C4A(H4AA,H4AB), C9A(H9AA,H9AB), C10A(H10C,H10D), C15A(H15C,
 H15D), C16A(H16C,H16D), C21A(H21C,H21D), C22A(H22C,H22D), C27A(H27C,H27D),
 C28A(H28C,H28D)
7.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C5A(H5AA,H5AB,H5AC),
 C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C11A(H11D,H11E,
 H11F), C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.53775(6) 0.71993(9) 0.63581(3) 0.0155(2) Uani 1 1 d . U . . .
H H 0.482(7) 0.671(10) 0.675(4) 0.030 Uiso 0.8428(18) 1 d . . P A 1
Mn2 Mn 0.47190(6) 0.76190(9) 0.86725(3) 0.0155(2) Uani 1 1 d . U . . .
P1 P 0.50078(17) 0.9084(2) 0.66256(9) 0.0276(5) Uani 0.8428(18) 1 d . U P A 1
P2 P 0.39224(16) 0.8125(2) 0.79910(8) 0.0286(5) Uani 0.8428(18) 1 d . U P A 1
P3 P 0.41522(14) 0.7063(2) 0.58481(8) 0.0201(4) Uani 0.8428(18) 1 d . U P A 1
P4 P 0.5977(2) 0.7848(3) 0.57489(10) 0.0378(6) Uani 0.8428(18) 1 d . U P A 1
P5 P 0.55205(17) 0.5061(2) 0.63812(9) 0.0254(5) Uani 0.8428(18) 1 d . U P A 1
P6 P 0.66760(13) 0.7117(2) 0.68498(7) 0.0189(4) Uani 0.8428(18) 1 d . U P A 1
P7 P 0.45821(18) 0.5520(2) 0.85382(9) 0.0302(5) Uani 0.8428(18) 1 d . U P A 1
P8 P 0.59522(17) 0.7062(3) 0.91426(10) 0.0364(6) Uani 0.8428(18) 1 d . U P A 1
P9 P 0.49796(19) 0.9658(2) 0.88446(9) 0.0323(6) Uani 0.8428(18) 1 d . U P A 1
P10 P 0.3744(2) 0.7590(6) 0.91490(13) 0.0726(14) Uani 0.8428(18) 1 d . U P A 1
C1 C 0.4408(9) 1.0322(10) 0.6224(4) 0.049(3) Uani 0.8428(18) 1 d . U P A 1
H1A H 0.472160 1.047032 0.595464 0.073 Uiso 0.8428(18) 1 calc R . P A 1
H1B H 0.381193 1.001941 0.610901 0.073 Uiso 0.8428(18) 1 calc R . P A 1
H1C H 0.437856 1.112456 0.640005 0.073 Uiso 0.8428(18) 1 calc R . P A 1
C2 C 0.5842(7) 1.0238(9) 0.6921(4) 0.039(2) Uani 0.8428(18) 1 d . U P A 1
H2A H 0.631356 1.033883 0.672830 0.058 Uiso 0.8428(18) 1 calc R . P A 1
H2B H 0.556251 1.106955 0.695511 0.058 Uiso 0.8428(18) 1 calc R . P A 1
H2C H 0.608835 0.991013 0.723506 0.058 Uiso 0.8428(18) 1 calc R . P A 1
C3 C 0.4237(7) 0.9100(9) 0.7060(3) 0.0364(12) Uani 0.8428(18) 1 d . U P A 1
H3A H 0.407993 0.999847 0.712182 0.044 Uiso 0.8428(18) 1 calc R . P A 1
H3B H 0.369184 0.864554 0.692517 0.044 Uiso 0.8428(18) 1 calc R . P A 1
C4 C 0.4622(8) 0.8470(9) 0.7524(3) 0.0364(12) Uani 0.8428(18) 1 d . U P A 1
H4A H 0.511378 0.901811 0.767102 0.044 Uiso 0.8428(18) 1 calc R . P A 1
H4B H 0.488271 0.764601 0.744360 0.044 Uiso 0.8428(18) 1 calc R . P A 1
C5 C 0.3112(8) 0.7022(16) 0.7655(4) 0.059(3) Uani 0.8428(18) 1 d . U P A 1
H5A H 0.337314 0.616777 0.764462 0.088 Uiso 0.8428(18) 1 calc R . P A 1
H5B H 0.258884 0.697089 0.781215 0.088 Uiso 0.8428(18) 1 calc R . P A 1
H5C H 0.294615 0.734517 0.733162 0.088 Uiso 0.8428(18) 1 calc R . P A 1
C6 C 0.3167(7) 0.9505(12) 0.7915(4) 0.049(2) Uani 0.8428(18) 1 d . U P A 1
H6A H 0.346054 1.025886 0.807090 0.073 Uiso 0.8428(18) 1 calc R . P A 1
H6B H 0.299806 0.968264 0.757573 0.073 Uiso 0.8428(18) 1 calc R . P A 1
H6C H 0.264075 0.930835 0.805626 0.073 Uiso 0.8428(18) 1 calc R . P A 1
C7 C 0.3074(7) 0.7417(14) 0.6011(4) 0.039(2) Uani 0.8428(18) 1 d . U P A 1
H7A H 0.298814 0.690627 0.628853 0.058 Uiso 0.8428(18) 1 calc R . P A 1
H7B H 0.303891 0.833042 0.608577 0.058 Uiso 0.8428(18) 1 calc R . P A 1
H7C H 0.261550 0.720328 0.574509 0.058 Uiso 0.8428(18) 1 calc R . P A 1
C8 C 0.3827(7) 0.5584(10) 0.5506(3) 0.037(2) Uani 0.8428(18) 1 d . U P A 1
H8A H 0.433858 0.523094 0.538332 0.056 Uiso 0.8428(18) 1 calc R . P A 1
H8B H 0.360607 0.495186 0.571322 0.056 Uiso 0.8428(18) 1 calc R . P A 1
H8C H 0.336562 0.578695 0.524095 0.056 Uiso 0.8428(18) 1 calc R . P A 1
C9 C 0.4186(8) 0.8102(12) 0.5326(4) 0.043(2) Uani 0.8428(18) 1 d . U P A 1
H9A H 0.372447 0.785323 0.506192 0.052 Uiso 0.8428(18) 1 calc R . P A 1
H9B H 0.410169 0.901276 0.540658 0.052 Uiso 0.8428(18) 1 calc R . P A 1
C10 C 0.5127(9) 0.7880(17) 0.5191(4) 0.066(4) Uani 0.8428(18) 1 d . U P A 1
H10A H 0.526853 0.857726 0.497904 0.079 Uiso 0.8428(18) 1 calc R . P A 1
H10B H 0.513986 0.705747 0.501886 0.079 Uiso 0.8428(18) 1 calc R . P A 1
C11 C 0.6406(8) 0.9471(12) 0.5692(4) 0.052(3) Uani 0.8428(18) 1 d . U P A 1
H11A H 0.602078 1.009214 0.581620 0.077 Uiso 0.8428(18) 1 calc R . P A 1
H11B H 0.699889 0.953214 0.587171 0.077 Uiso 0.8428(18) 1 calc R . P A 1
H11C H 0.642647 0.965546 0.535684 0.077 Uiso 0.8428(18) 1 calc R . P A 1
C12 C 0.6821(9) 0.6957(14) 0.5493(5) 0.058(3) Uani 0.8428(18) 1 d . U P A 1
H12A H 0.669026 0.603826 0.549511 0.087 Uiso 0.8428(18) 1 calc R . P A 1
H12B H 0.682577 0.724102 0.516544 0.087 Uiso 0.8428(18) 1 calc R . P A 1
H12C H 0.739819 0.711770 0.568032 0.087 Uiso 0.8428(18) 1 calc R . P A 1
C13 C 0.4679(7) 0.4086(8) 0.6593(4) 0.0321(19) Uani 0.8428(18) 1 d . U P A 1
H13A H 0.445677 0.453206 0.685280 0.048 Uiso 0.8428(18) 1 calc R . P A 1
H13B H 0.419548 0.394138 0.633299 0.048 Uiso 0.8428(18) 1 calc R . P A 1
H13C H 0.493238 0.326081 0.670627 0.048 Uiso 0.8428(18) 1 calc R . P A 1
C14 C 0.5814(8) 0.4008(10) 0.5903(4) 0.040(2) Uani 0.8428(18) 1 d . U P A 1
H14A H 0.627326 0.441987 0.575285 0.060 Uiso 0.8428(18) 1 calc R . P A 1
H14B H 0.602978 0.318432 0.603923 0.060 Uiso 0.8428(18) 1 calc R . P A 1
H14C H 0.529289 0.386489 0.566595 0.060 Uiso 0.8428(18) 1 calc R . P A 1
C15 C 0.6485(6) 0.4563(9) 0.6840(4) 0.033(2) Uani 0.8428(18) 1 d . U P A 1
H15A H 0.630651 0.454004 0.715901 0.040 Uiso 0.8428(18) 1 calc R . P A 1
H15B H 0.669078 0.369793 0.676573 0.040 Uiso 0.8428(18) 1 calc R . P A 1
C16 C 0.7219(6) 0.5540(9) 0.6830(3) 0.0291(17) Uani 0.8428(18) 1 d . U P A 1
H16A H 0.748477 0.545184 0.653590 0.035 Uiso 0.8428(18) 1 calc R . P A 1
H16B H 0.768471 0.542926 0.710648 0.035 Uiso 0.8428(18) 1 calc R . P A 1
C17 C 0.6756(6) 0.7221(8) 0.7499(3) 0.0233(16) Uani 0.8428(18) 1 d . U P A 1
H17A H 0.649143 0.802689 0.758467 0.035 Uiso 0.8428(18) 1 calc R . P A 1
H17B H 0.644303 0.649728 0.761568 0.035 Uiso 0.8428(18) 1 calc R . P A 1
H17C H 0.737508 0.719573 0.764328 0.035 Uiso 0.8428(18) 1 calc R . P A 1
C18 C 0.7632(6) 0.8141(10) 0.6779(4) 0.038(2) Uani 0.8428(18) 1 d . U P A 1
H18A H 0.769220 0.819549 0.644226 0.057 Uiso 0.8428(18) 1 calc R . P A 1
H18B H 0.754322 0.900209 0.690068 0.057 Uiso 0.8428(18) 1 calc R . P A 1
H18C H 0.816727 0.776722 0.695615 0.057 Uiso 0.8428(18) 1 calc R . P A 1
C19 C 0.3519(8) 0.4721(13) 0.8574(5) 0.052(3) Uani 0.8428(18) 1 d . U P A 1
H19A H 0.327356 0.505347 0.884702 0.078 Uiso 0.8428(18) 1 calc R . P A 1
H19B H 0.310931 0.489073 0.828282 0.078 Uiso 0.8428(18) 1 calc R . P A 1
H19C H 0.361236 0.379420 0.860990 0.078 Uiso 0.8428(18) 1 calc R . P A 1
C20 C 0.4940(7) 0.4800(9) 0.8019(4) 0.0364(12) Uani 0.8428(18) 1 d . U P A 1
H20A H 0.550590 0.517073 0.797215 0.055 Uiso 0.8428(18) 1 calc R . P A 1
H20B H 0.500565 0.387269 0.806657 0.055 Uiso 0.8428(18) 1 calc R . P A 1
H20C H 0.450261 0.496922 0.773950 0.055 Uiso 0.8428(18) 1 calc R . P A 1
C21 C 0.5266(8) 0.4517(12) 0.8998(5) 0.050(3) Uani 0.8428(18) 1 d . U P A 1
H21A H 0.498166 0.443845 0.928579 0.061 Uiso 0.8428(18) 1 calc R . P A 1
H21B H 0.535533 0.364801 0.887408 0.061 Uiso 0.8428(18) 1 calc R . P A 1
C22 C 0.6113(9) 0.5209(13) 0.9105(6) 0.064(3) Uani 0.8428(18) 1 d . U P A 1
H22A H 0.647610 0.501793 0.885522 0.077 Uiso 0.8428(18) 1 calc R . P A 1
H22B H 0.643397 0.489624 0.941062 0.077 Uiso 0.8428(18) 1 calc R . P A 1
C23 C 0.6155(9) 0.6965(17) 0.9800(5) 0.068(4) Uani 0.8428(18) 1 d . U P A 1
H23A H 0.560232 0.677742 0.991773 0.102 Uiso 0.8428(18) 1 calc R . P A 1
H23B H 0.658047 0.628167 0.989905 0.102 Uiso 0.8428(18) 1 calc R . P A 1
H23C H 0.638980 0.778488 0.993101 0.102 Uiso 0.8428(18) 1 calc R . P A 1
C24 C 0.7021(8) 0.7404(16) 0.9000(6) 0.070(4) Uani 0.8428(18) 1 d . U P A 1
H24A H 0.698912 0.747625 0.865567 0.104 Uiso 0.8428(18) 1 calc R . P A 1
H24B H 0.723500 0.821365 0.914974 0.104 Uiso 0.8428(18) 1 calc R . P A 1
H24C H 0.742567 0.671044 0.911778 0.104 Uiso 0.8428(18) 1 calc R . P A 1
C25 C 0.5245(11) 1.0845(15) 0.8394(5) 0.060(2) Uani 0.8428(18) 1 d . U P A 1
H25A H 0.571290 1.050156 0.823200 0.090 Uiso 0.8428(18) 1 calc R . P A 1
H25B H 0.471923 1.100340 0.816116 0.090 Uiso 0.8428(18) 1 calc R . P A 1
H25C H 0.544086 1.165041 0.855223 0.090 Uiso 0.8428(18) 1 calc R . P A 1
C26 C 0.5908(10) 1.0115(13) 0.9316(5) 0.060(2) Uani 0.8428(18) 1 d . U P A 1
H26A H 0.645316 0.972609 0.924552 0.090 Uiso 0.8428(18) 1 calc R . P A 1
H26B H 0.597026 1.105042 0.932409 0.090 Uiso 0.8428(18) 1 calc R . P A 1
H26C H 0.578586 0.980927 0.962386 0.090 Uiso 0.8428(18) 1 calc R . P A 1
C27 C 0.4106(11) 1.0529(18) 0.9087(6) 0.071(3) Uani 0.8428(18) 1 d . U P A 1
H27A H 0.433835 1.129136 0.927081 0.085 Uiso 0.8428(18) 1 calc R . P A 1
H27B H 0.362730 1.079321 0.883369 0.085 Uiso 0.8428(18) 1 calc R . P A 1
C28 C 0.3789(14) 0.946(2) 0.9418(6) 0.096(5) Uani 0.8428(18) 1 d . U P A 1
H28A H 0.319433 0.968906 0.948255 0.115 Uiso 0.8428(18) 1 calc R . P A 1
H28B H 0.418687 0.946696 0.972480 0.115 Uiso 0.8428(18) 1 calc R . P A 1
C29 C 0.2585(8) 0.7734(16) 0.8979(6) 0.070(3) Uani 0.8428(18) 1 d . U P A 1
H29A H 0.245879 0.804807 0.865244 0.105 Uiso 0.8428(18) 1 calc R . P A 1
H29B H 0.230887 0.689326 0.900082 0.105 Uiso 0.8428(18) 1 calc R . P A 1
H29C H 0.235016 0.833826 0.919139 0.105 Uiso 0.8428(18) 1 calc R . P A 1
C30 C 0.3840(9) 0.7021(16) 0.9738(4) 0.063(3) Uani 0.8428(18) 1 d . U P A 1
H30A H 0.446244 0.690715 0.986652 0.094 Uiso 0.8428(18) 1 calc R . P A 1
H30B H 0.357610 0.764205 0.993231 0.094 Uiso 0.8428(18) 1 calc R . P A 1
H30C H 0.353481 0.619705 0.974173 0.094 Uiso 0.8428(18) 1 calc R . P A 1
P1A P 0.6032(7) 0.6841(11) 0.7022(4) 0.0189(4) Uani 0.1572(18) 1 d . U P A 2
P2A P 0.4914(10) 0.5793(12) 0.8372(5) 0.0302(5) Uani 0.1572(18) 1 d D U P A 2
P3A P 0.5370(10) 0.9417(12) 0.6502(5) 0.0276(5) Uani 0.1572(18) 1 d D U P A 2
P4A P 0.4099(8) 0.7667(14) 0.5844(5) 0.0201(4) Uani 0.1572(18) 1 d . U P A 2
P5A P 0.6346(11) 0.7642(16) 0.5903(5) 0.0378(6) Uani 0.1572(18) 1 d D U P A 2
P6A P 0.5150(9) 0.5236(12) 0.6161(5) 0.0254(5) Uani 0.1572(18) 1 d . U P A 2
P7A P 0.5929(10) 0.7735(17) 0.9139(5) 0.0364(6) Uani 0.1572(18) 1 d D U P A 2
P8A P 0.3908(14) 0.699(3) 0.9201(8) 0.0726(14) Uani 0.1572(18) 1 d D U P A 2
P9A P 0.3326(9) 0.7897(12) 0.8162(4) 0.0286(5) Uani 0.1572(18) 1 d D U P A 2
P10A P 0.4525(10) 0.9856(12) 0.8635(5) 0.0323(6) Uani 0.1572(18) 1 d D U P A 2
C1A C 0.678(3) 0.797(3) 0.7435(15) 0.0233(16) Uani 0.1572(18) 1 d D U P A 2
H1AA H 0.722559 0.834152 0.726156 0.035 Uiso 0.1572(18) 1 calc R . P A 2
H1AB H 0.643159 0.865298 0.754689 0.035 Uiso 0.1572(18) 1 calc R . P A 2
H1AC H 0.707889 0.748029 0.770724 0.035 Uiso 0.1572(18) 1 calc R . P A 2
C2A C 0.683(3) 0.544(4) 0.7115(17) 0.0291(17) Uani 0.1572(18) 1 d D U P A 2
H2AA H 0.727275 0.553173 0.690294 0.044 Uiso 0.1572(18) 1 calc R . P A 2
H2AB H 0.712327 0.543308 0.744489 0.044 Uiso 0.1572(18) 1 calc R . P A 2
H2AC H 0.650979 0.463532 0.704507 0.044 Uiso 0.1572(18) 1 calc R . P A 2
C3A C 0.533(2) 0.636(4) 0.7464(18) 0.0364(12) Uani 0.1572(18) 1 d D U P A 2
H3AA H 0.497693 0.711910 0.752330 0.044 Uiso 0.1572(18) 1 calc R . P A 2
H3AB H 0.490764 0.571346 0.730737 0.044 Uiso 0.1572(18) 1 calc R . P A 2
C4A C 0.568(3) 0.584(5) 0.7917(16) 0.0364(12) Uani 0.1572(18) 1 d D U P A 2
H4AA H 0.620207 0.636023 0.804746 0.044 Uiso 0.1572(18) 1 calc R . P A 2
H4AB H 0.588787 0.496083 0.787071 0.044 Uiso 0.1572(18) 1 calc R . P A 2
C5A C 0.545(3) 0.443(4) 0.8726(18) 0.050(3) Uani 0.1572(18) 1 d D U P A 2
H5AA H 0.595838 0.475056 0.894521 0.076 Uiso 0.1572(18) 1 calc R . P A 2
H5AB H 0.503181 0.403169 0.890657 0.076 Uiso 0.1572(18) 1 calc R . P A 2
H5AC H 0.565246 0.379726 0.851228 0.076 Uiso 0.1572(18) 1 calc R . P A 2
C6A C 0.402(3) 0.481(6) 0.801(2) 0.052(3) Uani 0.1572(18) 1 d D U P A 2
H6AA H 0.364653 0.537564 0.779552 0.078 Uiso 0.1572(18) 1 calc R . P A 2
H6AB H 0.428836 0.416080 0.783427 0.078 Uiso 0.1572(18) 1 calc R . P A 2
H6AC H 0.366771 0.439523 0.822857 0.078 Uiso 0.1572(18) 1 calc R . P A 2
C7A C 0.6392(16) 1.048(5) 0.6517(12) 0.039(2) Uani 0.1572(18) 1 d D U P A 2
H7AA H 0.669772 1.025793 0.625094 0.058 Uiso 0.1572(18) 1 calc R . P A 2
H7AB H 0.621368 1.138275 0.649249 0.058 Uiso 0.1572(18) 1 calc R . P A 2
H7AC H 0.678654 1.034327 0.681622 0.058 Uiso 0.1572(18) 1 calc R . P A 2
C8A C 0.500(2) 1.011(4) 0.7035(8) 0.039(2) Uani 0.1572(18) 1 d D U P A 2
H8AA H 0.446115 0.967752 0.709328 0.058 Uiso 0.1572(18) 1 calc R . P A 2
H8AB H 0.545952 0.998643 0.730976 0.058 Uiso 0.1572(18) 1 calc R . P A 2
H8AC H 0.488666 1.102590 0.698603 0.058 Uiso 0.1572(18) 1 calc R . P A 2
C9A C 0.4651(18) 1.050(3) 0.6052(10) 0.049(3) Uani 0.1572(18) 1 d D U P A 2
H9AA H 0.449559 1.130858 0.620197 0.058 Uiso 0.1572(18) 1 calc R . P A 2
H9AB H 0.495221 1.070702 0.577835 0.058 Uiso 0.1572(18) 1 calc R . P A 2
C10A C 0.383(2) 0.966(3) 0.5900(16) 0.049(3) Uani 0.1572(18) 1 d D U P A 2
H10C H 0.352521 0.996502 0.558956 0.058 Uiso 0.1572(18) 1 calc R . P A 2
H10D H 0.341763 0.977169 0.613343 0.058 Uiso 0.1572(18) 1 calc R . P A 2
C11A C 0.397(4) 0.796(5) 0.5192(16) 0.043(2) Uani 0.1572(18) 1 d D U P A 2
H11D H 0.454645 0.815933 0.510171 0.065 Uiso 0.1572(18) 1 calc R . P A 2
H11E H 0.372828 0.719603 0.502199 0.065 Uiso 0.1572(18) 1 calc R . P A 2
H11F H 0.357293 0.868818 0.511017 0.065 Uiso 0.1572(18) 1 calc R . P A 2
C12A C 0.299(4) 0.736(5) 0.5877(18) 0.039(2) Uani 0.1572(18) 1 d D U P A 2
H12D H 0.292053 0.717431 0.620628 0.058 Uiso 0.1572(18) 1 calc R . P A 2
H12E H 0.263581 0.811093 0.576564 0.058 Uiso 0.1572(18) 1 calc R . P A 2
H12F H 0.279116 0.661878 0.567746 0.058 Uiso 0.1572(18) 1 calc R . P A 2
C13A C 0.634(3) 0.832(4) 0.5301(10) 0.052(3) Uani 0.1572(18) 1 d D U P A 2
H13D H 0.573469 0.835427 0.513472 0.077 Uiso 0.1572(18) 1 calc R . P A 2
H13E H 0.658671 0.918840 0.532689 0.077 Uiso 0.1572(18) 1 calc R . P A 2
H13F H 0.669463 0.777762 0.512285 0.077 Uiso 0.1572(18) 1 calc R . P A 2
C14A C 0.7538(16) 0.769(4) 0.6127(15) 0.038(2) Uani 0.1572(18) 1 d D U P A 2
H14D H 0.764622 0.735514 0.645115 0.057 Uiso 0.1572(18) 1 calc R . P A 2
H14E H 0.785413 0.717051 0.592230 0.057 Uiso 0.1572(18) 1 calc R . P A 2
H14F H 0.774621 0.858130 0.612634 0.057 Uiso 0.1572(18) 1 calc R . P A 2
C15A C 0.622(3) 0.591(2) 0.5752(13) 0.058(3) Uani 0.1572(18) 1 d D U P A 2
H15C H 0.582520 0.594786 0.544352 0.070 Uiso 0.1572(18) 1 calc R . P A 2
H15D H 0.680287 0.570277 0.566980 0.070 Uiso 0.1572(18) 1 calc R . P A 2
C16A C 0.595(3) 0.461(3) 0.5952(13) 0.040(2) Uani 0.1572(18) 1 d D U P A 2
H16C H 0.640154 0.425189 0.619911 0.048 Uiso 0.1572(18) 1 calc R . P A 2
H16D H 0.576037 0.396770 0.570256 0.048 Uiso 0.1572(18) 1 calc R . P A 2
C17A C 0.420(2) 0.455(5) 0.5877(13) 0.037(2) Uani 0.1572(18) 1 d D U P A 2
H17D H 0.369085 0.492447 0.600035 0.056 Uiso 0.1572(18) 1 calc R . P A 2
H17E H 0.414112 0.471943 0.553553 0.056 Uiso 0.1572(18) 1 calc R . P A 2
H17F H 0.421116 0.362546 0.593273 0.056 Uiso 0.1572(18) 1 calc R . P A 2
C18A C 0.518(2) 0.409(4) 0.6712(14) 0.0321(19) Uani 0.1572(18) 1 d D U P A 2
H18D H 0.471941 0.433052 0.689470 0.048 Uiso 0.1572(18) 1 calc R . P A 2
H18E H 0.509370 0.320085 0.660225 0.048 Uiso 0.1572(18) 1 calc R . P A 2
H18F H 0.575738 0.416115 0.691318 0.048 Uiso 0.1572(18) 1 calc R . P A 2
C19A C 0.682(3) 0.684(3) 0.895(2) 0.070(4) Uani 0.1572(18) 1 d D U P A 2
H19D H 0.658839 0.603247 0.879977 0.104 Uiso 0.1572(18) 1 calc R . P A 2
H19E H 0.707745 0.734570 0.871267 0.104 Uiso 0.1572(18) 1 calc R . P A 2
H19F H 0.726595 0.665442 0.921855 0.104 Uiso 0.1572(18) 1 calc R . P A 2
C20A C 0.645(4) 0.918(4) 0.9396(15) 0.060(2) Uani 0.1572(18) 1 d D U P A 2
H20D H 0.601206 0.972628 0.951179 0.090 Uiso 0.1572(18) 1 calc R . P A 2
H20E H 0.690775 0.894995 0.966105 0.090 Uiso 0.1572(18) 1 calc R . P A 2
H20F H 0.671925 0.964123 0.915516 0.090 Uiso 0.1572(18) 1 calc R . P A 2
C21A C 0.5822(19) 0.681(4) 0.9713(10) 0.068(4) Uani 0.1572(18) 1 d D U P A 2
H21C H 0.601030 0.590263 0.969034 0.082 Uiso 0.1572(18) 1 calc R . P A 2
H21D H 0.617650 0.721101 0.999186 0.082 Uiso 0.1572(18) 1 calc R . P A 2
C22A C 0.4826(16) 0.689(4) 0.9741(11) 0.063(3) Uani 0.1572(18) 1 d D U P A 2
H22C H 0.475134 0.765847 0.993722 0.076 Uiso 0.1572(18) 1 calc R . P A 2
H22D H 0.468576 0.614230 0.992747 0.076 Uiso 0.1572(18) 1 calc R . P A 2
C23A C 0.347(3) 0.542(5) 0.913(2) 0.059(3) Uani 0.1572(18) 1 d D U P A 2
H23D H 0.388773 0.485202 0.901466 0.088 Uiso 0.1572(18) 1 calc R . P A 2
H23E H 0.334496 0.510952 0.944177 0.088 Uiso 0.1572(18) 1 calc R . P A 2
H23F H 0.291761 0.543988 0.890897 0.088 Uiso 0.1572(18) 1 calc R . P A 2
C24A C 0.309(2) 0.804(4) 0.943(2) 0.070(3) Uani 0.1572(18) 1 d D U P A 2
H24D H 0.332457 0.891693 0.946680 0.105 Uiso 0.1572(18) 1 calc R . P A 2
H24E H 0.254441 0.804959 0.920114 0.105 Uiso 0.1572(18) 1 calc R . P A 2
H24F H 0.297175 0.771923 0.973395 0.105 Uiso 0.1572(18) 1 calc R . P A 2
C25A C 0.230(3) 0.694(4) 0.8241(17) 0.070(3) Uani 0.1572(18) 1 d D U P A 2
H25D H 0.227695 0.683404 0.858028 0.105 Uiso 0.1572(18) 1 calc R . P A 2
H25E H 0.177901 0.739270 0.808997 0.105 Uiso 0.1572(18) 1 calc R . P A 2
H25F H 0.233104 0.609144 0.809466 0.105 Uiso 0.1572(18) 1 calc R . P A 2
C26A C 0.314(4) 0.788(4) 0.7480(15) 0.059(3) Uani 0.1572(18) 1 d D U P A 2
H26D H 0.361844 0.835073 0.736423 0.088 Uiso 0.1572(18) 1 calc R . P A 2
H26E H 0.313078 0.699630 0.736676 0.088 Uiso 0.1572(18) 1 calc R . P A 2
H26F H 0.257875 0.829756 0.736207 0.088 Uiso 0.1572(18) 1 calc R . P A 2
C27A C 0.282(2) 0.957(2) 0.8227(16) 0.049(2) Uani 0.1572(18) 1 d D U P A 2
H27C H 0.231590 0.971873 0.797526 0.059 Uiso 0.1572(18) 1 calc R . P A 2
H27D H 0.262395 0.965973 0.853996 0.059 Uiso 0.1572(18) 1 calc R . P A 2
C28A C 0.3578(15) 1.052(4) 0.8180(11) 0.049(2) Uani 0.1572(18) 1 d D U P A 2
H28C H 0.342108 1.140746 0.826152 0.059 Uiso 0.1572(18) 1 calc R . P A 2
H28D H 0.373149 1.051544 0.785505 0.059 Uiso 0.1572(18) 1 calc R . P A 2
C29A C 0.424(3) 1.074(6) 0.9153(13) 0.071(3) Uani 0.1572(18) 1 d D U P A 2
H29D H 0.377710 1.027611 0.928305 0.106 Uiso 0.1572(18) 1 calc R . P A 2
H29E H 0.476266 1.080433 0.939516 0.106 Uiso 0.1572(18) 1 calc R . P A 2
H29F H 0.403384 1.159827 0.905443 0.106 Uiso 0.1572(18) 1 calc R . P A 2
C30A C 0.539(3) 1.093(5) 0.8473(15) 0.060(2) Uani 0.1572(18) 1 d D U P A 2
H30D H 0.561321 1.058253 0.819552 0.090 Uiso 0.1572(18) 1 calc R . P A 2
H30E H 0.514051 1.178294 0.839895 0.090 Uiso 0.1572(18) 1 calc R . P A 2
H30F H 0.586933 1.098901 0.873968 0.090 Uiso 0.1572(18) 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
Mn1 H 1.58(10) . ?
Mn1 P1 2.214(2) . ?
Mn1 P3 2.206(2) . ?
Mn1 P4 2.194(3) . ?
Mn1 P5 2.241(2) . ?
Mn1 P6 2.264(2) . ?
Mn1 P1A 2.042(10) . ?
Mn1 P3A 2.350(12) . ?
Mn1 P4A 2.323(12) . ?
Mn1 P5A 2.168(15) . ?
Mn1 P6A 2.139(12) . ?
Mn2 P2 2.201(2) . ?
Mn2 P7 2.227(2) . ?
Mn2 P8 2.230(3) . ?
Mn2 P9 2.206(2) . ?
Mn2 P10 2.171(3) . ?
Mn2 P2A 2.128(13) . ?
Mn2 P7A 2.123(15) . ?
Mn2 P8A 2.20(2) . ?
Mn2 P9A 2.422(12) . ?
Mn2 P10A 2.353(12) . ?
P1 C1 1.874(10) . ?
P1 C2 1.866(10) . ?
P1 C3 1.840(11) . ?
P2 C4 1.871(11) . ?
P2 C5 1.854(13) . ?
P2 C6 1.843(11) . ?
P3 C7 1.827(13) . ?
P3 C8 1.854(10) . ?
P3 C9 1.848(11) . ?
P4 C10 1.903(12) . ?
P4 C11 1.833(12) . ?
P4 C12 1.836(13) . ?
P5 C13 1.819(9) . ?
P5 C14 1.858(10) . ?
P5 C15 1.898(10) . ?
P6 C16 1.850(9) . ?
P6 C17 1.842(8) . ?
P6 C18 1.855(9) . ?
P7 C19 1.853(12) . ?
P7 C20 1.818(10) . ?
P7 C21 1.874(11) . ?
P8 C22 1.953(14) . ?
P8 C23 1.858(13) . ?
P8 C24 1.789(12) . ?
P9 C25 1.874(15) . ?
P9 C26 1.870(13) . ?
P9 C27 1.841(14) . ?
P10 C28 2.09(2) . ?
P10 C29 1.784(13) . ?
P10 C30 1.767(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.57(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.481(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.59(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P1A C1A 1.92(4) . ?
P1A C2A 1.90(4) . ?
P1A C3A 1.85(4) . ?
P2A C4A 1.88(4) . ?
P2A C5A 1.863(19) . ?
P2A C6A 1.88(5) . ?
P3A C7A 1.92(4) . ?
P3A C8A 1.848(18) . ?
P3A C9A 1.930(18) . ?
P4A C10A 2.13(4) . ?
P4A C11A 1.87(5) . ?
P4A C12A 1.75(6) . ?
P5A C13A 1.858(19) . ?
P5A C14A 1.851(19) . ?
P5A C15A 1.860(18) . ?
P6A C16A 1.58(4) . ?
P6A C17A 1.72(4) . ?
P6A C18A 1.97(4) . ?
P7A C19A 1.81(3) . ?
P7A C20A 1.81(4) . ?
P7A C21A 1.930(18) . ?
P8A C22A 1.930(18) . ?
P8A C23A 1.77(6) . ?
P8A C24A 1.859(19) . ?
P9A C25A 1.91(5) . ?
P9A C26A 1.92(4) . ?
P9A C27A 1.930(18) . ?
P10A C28A 1.930(18) . ?
P10A C29A 1.847(14) . ?
P10A C30A 1.847(14) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.43(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.551(17) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.551(16) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.551(17) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.551(17) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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 Mn1 H 81(4) . . ?
P1 Mn1 P5 154.51(11) . . ?
P1 Mn1 P6 93.95(9) . . ?
P3 Mn1 H 87(4) . . ?
P3 Mn1 P1 92.63(10) . . ?
P3 Mn1 P5 91.48(10) . . ?
P3 Mn1 P6 173.42(10) . . ?
P4 Mn1 H 172(4) . . ?
P4 Mn1 P1 99.20(12) . . ?
P4 Mn1 P3 85.24(11) . . ?
P4 Mn1 P5 106.21(11) . . ?
P4 Mn1 P6 93.74(11) . . ?
P5 Mn1 H 74(4) . . ?
P5 Mn1 P6 82.55(9) . . ?
P6 Mn1 H 94(4) . . ?
P1A Mn1 P3A 91.9(4) . . ?
P1A Mn1 P4A 151.3(5) . . ?
P1A Mn1 P5A 107.8(6) . . ?
P1A Mn1 P6A 96.1(5) . . ?
P4A Mn1 P3A 83.0(5) . . ?
P5A Mn1 P3A 85.2(6) . . ?
P5A Mn1 P4A 99.9(6) . . ?
P6A Mn1 P3A 169.7(5) . . ?
P6A Mn1 P4A 86.9(5) . . ?
P6A Mn1 P5A 98.4(6) . . ?
P2 Mn2 P7 93.32(10) . . ?
P2 Mn2 P8 154.73(11) . . ?
P2 Mn2 P9 91.36(10) . . ?
P7 Mn2 P8 84.10(12) . . ?
P9 Mn2 P7 174.51(12) . . ?
P9 Mn2 P8 90.45(12) . . ?
P10 Mn2 P2 102.18(13) . . ?
P10 Mn2 P7 92.15(19) . . ?
P10 Mn2 P8 103.04(13) . . ?
P10 Mn2 P9 89.64(19) . . ?
P2A Mn2 P8A 97.9(10) . . ?
P2A Mn2 P9A 91.8(5) . . ?
P2A Mn2 P10A 153.3(5) . . ?
P7A Mn2 P2A 98.1(6) . . ?
P7A Mn2 P8A 97.0(7) . . ?
P7A Mn2 P9A 169.7(6) . . ?
P7A Mn2 P10A 93.7(6) . . ?
P8A Mn2 P9A 84.6(6) . . ?
P8A Mn2 P10A 104.3(9) . . ?
P10A Mn2 P9A 76.1(5) . . ?
C1 P1 Mn1 122.0(4) . . ?
C2 P1 Mn1 122.2(4) . . ?
C2 P1 C1 94.2(5) . . ?
C3 P1 Mn1 117.8(3) . . ?
C3 P1 C1 95.5(6) . . ?
C3 P1 C2 99.2(5) . . ?
C4 P2 Mn2 111.8(4) . . ?
C5 P2 Mn2 123.3(4) . . ?
C5 P2 C4 99.6(5) . . ?
C6 P2 Mn2 123.3(4) . . ?
C6 P2 C4 100.7(5) . . ?
C6 P2 C5 93.4(7) . . ?
C7 P3 Mn1 122.6(3) . . ?
C7 P3 C8 96.8(6) . . ?
C7 P3 C9 102.9(6) . . ?
C8 P3 Mn1 122.5(4) . . ?
C9 P3 Mn1 111.6(4) . . ?
C9 P3 C8 95.9(5) . . ?
C10 P4 Mn1 110.5(4) . . ?
C11 P4 Mn1 123.7(5) . . ?
C11 P4 C10 96.9(6) . . ?
C11 P4 C12 98.4(6) . . ?
C12 P4 Mn1 124.5(4) . . ?
C12 P4 C10 96.6(7) . . ?
C13 P5 Mn1 119.6(3) . . ?
C13 P5 C14 100.2(5) . . ?
C13 P5 C15 98.1(5) . . ?
C14 P5 Mn1 126.9(4) . . ?
C14 P5 C15 95.3(5) . . ?
C15 P5 Mn1 110.8(3) . . ?
C16 P6 Mn1 112.1(3) . . ?
C16 P6 C18 98.0(5) . . ?
C17 P6 Mn1 122.7(3) . . ?
C17 P6 C16 97.0(4) . . ?
C17 P6 C18 98.2(4) . . ?
C18 P6 Mn1 123.5(3) . . ?
C19 P7 Mn2 119.7(5) . . ?
C19 P7 C21 96.8(6) . . ?
C20 P7 Mn2 120.9(4) . . ?
C20 P7 C19 103.7(6) . . ?
C20 P7 C21 97.6(6) . . ?
C21 P7 Mn2 113.6(4) . . ?
C22 P8 Mn2 109.2(5) . . ?
C23 P8 Mn2 128.3(5) . . ?
C23 P8 C22 89.9(8) . . ?
C24 P8 Mn2 122.7(5) . . ?
C24 P8 C22 93.3(7) . . ?
C24 P8 C23 102.7(7) . . ?
C25 P9 Mn2 122.4(5) . . ?
C26 P9 Mn2 120.0(5) . . ?
C26 P9 C25 95.9(6) . . ?
C27 P9 Mn2 116.1(7) . . ?
C27 P9 C25 100.3(9) . . ?
C27 P9 C26 97.3(7) . . ?
C28 P10 Mn2 103.2(5) . . ?
C29 P10 Mn2 125.9(5) . . ?
C29 P10 C28 89.9(8) . . ?
C30 P10 Mn2 129.3(5) . . ?
C30 P10 C28 88.3(8) . . ?
C30 P10 C29 102.9(7) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.2 . . ?
P1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 P1 112.1(7) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
P2 C4 H4A 107.1 . . ?
P2 C4 H4B 107.1 . . ?
C3 C4 P2 120.9(8) . . ?
C3 C4 H4A 107.1 . . ?
C3 C4 H4B 107.1 . . ?
H4A C4 H4B 106.8 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 110.9 . . ?
P3 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 P3 104.5(8) . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
P4 C10 H10A 109.7 . . ?
P4 C10 H10B 109.7 . . ?
C9 C10 P4 109.8(8) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P5 C13 H13A 109.5 . . ?
P5 C13 H13B 109.5 . . ?
P5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P5 C14 H14A 109.5 . . ?
P5 C14 H14B 109.5 . . ?
P5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P5 C15 H15A 110.1 . . ?
P5 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 P5 108.0(6) . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
P6 C16 H16A 110.8 . . ?
P6 C16 H16B 110.8 . . ?
C15 C16 P6 104.7(6) . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
P6 C17 H17A 109.5 . . ?
P6 C17 H17B 109.5 . . ?
P6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P6 C18 H18A 109.5 . . ?
P6 C18 H18B 109.5 . . ?
P6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P7 C19 H19A 109.5 . . ?
P7 C19 H19B 109.5 . . ?
P7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P7 C20 H20A 109.5 . . ?
P7 C20 H20B 109.5 . . ?
P7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P7 C21 H21A 110.8 . . ?
P7 C21 H21B 110.8 . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 P7 104.9(9) . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
P8 C22 H22A 109.2 . . ?
P8 C22 H22B 109.2 . . ?
C21 C22 P8 112.2(8) . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
P8 C23 H23A 109.5 . . ?
P8 C23 H23B 109.5 . . ?
P8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P8 C24 H24A 109.5 . . ?
P8 C24 H24B 109.5 . . ?
P8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P9 C25 H25A 109.5 . . ?
P9 C25 H25B 109.5 . . ?
P9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P9 C26 H26A 109.5 . . ?
P9 C26 H26B 109.5 . . ?
P9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P9 C27 H27A 111.7 . . ?
P9 C27 H27B 111.7 . . ?
H27A C27 H27B 109.4 . . ?
C28 C27 P9 100.6(11) . . ?
C28 C27 H27A 111.7 . . ?
C28 C27 H27B 111.7 . . ?
P10 C28 H28A 108.4 . . ?
P10 C28 H28B 108.4 . . ?
C27 C28 P10 115.7(9) . . ?
C27 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
P10 C29 H29A 109.5 . . ?
P10 C29 H29B 109.5 . . ?
P10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P10 C30 H30A 109.5 . . ?
P10 C30 H30B 109.5 . . ?
P10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1A P1A Mn1 128.6(14) . . ?
C2A P1A Mn1 119.2(15) . . ?
C2A P1A C1A 93.8(15) . . ?
C3A P1A Mn1 115.1(16) . . ?
C3A P1A C1A 96.3(16) . . ?
C3A P1A C2A 97.4(17) . . ?
C4A P2A Mn2 113.1(16) . . ?
C5A P2A Mn2 123(2) . . ?
C5A P2A C4A 96.9(17) . . ?
C5A P2A C6A 96.3(19) . . ?
C6A P2A Mn2 125(2) . . ?
C6A P2A C4A 97(2) . . ?
C7A P3A Mn1 123.1(14) . . ?
C7A P3A C9A 93.6(12) . . ?
C8A P3A Mn1 122.6(15) . . ?
C8A P3A C7A 96.2(13) . . ?
C8A P3A C9A 95.9(9) . . ?
C9A P3A Mn1 118.5(12) . . ?
C10A P4A Mn1 108.3(11) . . ?
C11A P4A Mn1 128(2) . . ?
C11A P4A C10A 85.5(18) . . ?
C12A P4A Mn1 132(2) . . ?
C12A P4A C10A 88(2) . . ?
C12A P4A C11A 97(2) . . ?
C13A P5A Mn1 136.6(18) . . ?
C13A P5A C15A 99.8(15) . . ?
C14A P5A Mn1 122.4(15) . . ?
C14A P5A C13A 100.1(14) . . ?
C14A P5A C15A 100.0(15) . . ?
C15A P5A Mn1 82.7(15) . . ?
C16A P6A Mn1 112.8(14) . . ?
C16A P6A C17A 108(2) . . ?
C16A P6A C18A 97.0(15) . . ?
C17A P6A Mn1 128(2) . . ?
C17A P6A C18A 92.4(16) . . ?
C18A P6A Mn1 112.9(14) . . ?
C19A P7A Mn2 114(2) . . ?
C19A P7A C21A 99.4(13) . . ?
C20A P7A Mn2 127(2) . . ?
C20A P7A C19A 104.0(18) . . ?
C20A P7A C21A 99.4(13) . . ?
C21A P7A Mn2 109.0(12) . . ?
C22A P8A Mn2 98.1(16) . . ?
C23A P8A Mn2 117(2) . . ?
C23A P8A C22A 105.2(18) . . ?
C23A P8A C24A 108.3(19) . . ?
C24A P8A Mn2 123(3) . . ?
C24A P8A C22A 101.8(19) . . ?
C25A P9A Mn2 122.5(18) . . ?
C25A P9A C26A 96.7(16) . . ?
C25A P9A C27A 96.5(16) . . ?
C26A P9A Mn2 126.2(18) . . ?
C26A P9A C27A 96.0(17) . . ?
C27A P9A Mn2 112.5(13) . . ?
C28A P10A Mn2 117.8(14) . . ?
C29A P10A Mn2 120(2) . . ?
C29A P10A C28A 96.5(16) . . ?
C29A P10A C30A 99.4(18) . . ?
C30A P10A Mn2 121(2) . . ?
C30A P10A C28A 96.5(16) . . ?
P1A C1A H1AA 109.5 . . ?
P1A C1A H1AB 109.5 . . ?
P1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
P1A C2A H2AA 109.5 . . ?
P1A C2A H2AB 109.5 . . ?
P1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
P1A C3A H3AA 106.7 . . ?
P1A C3A H3AB 106.7 . . ?
H3AA C3A H3AB 106.6 . . ?
C4A C3A P1A 122(3) . . ?
C4A C3A H3AA 106.7 . . ?
C4A C3A H3AB 106.7 . . ?
P2A C4A H4AA 108.2 . . ?
P2A C4A H4AB 108.2 . . ?
C3A C4A P2A 116(3) . . ?
C3A C4A H4AA 108.2 . . ?
C3A C4A H4AB 108.2 . . ?
H4AA C4A H4AB 107.4 . . ?
P2A C5A H5AA 109.5 . . ?
P2A C5A H5AB 109.5 . . ?
P2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
P2A C6A H6AA 109.5 . . ?
P2A C6A H6AB 109.5 . . ?
P2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
P3A C7A H7AA 109.5 . . ?
P3A C7A H7AB 109.5 . . ?
P3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
P3A C8A H8AA 109.5 . . ?
P3A C8A H8AB 109.5 . . ?
P3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
P3A C9A H9AA 111.3 . . ?
P3A C9A H9AB 111.3 . . ?
H9AA C9A H9AB 109.2 . . ?
C10A C9A P3A 103(2) . . ?
C10A C9A H9AA 111.3 . . ?
C10A C9A H9AB 111.3 . . ?
P4A C10A H10C 108.7 . . ?
P4A C10A H10D 108.7 . . ?
C9A C10A P4A 114(3) . . ?
C9A C10A H10C 108.7 . . ?
C9A C10A H10D 108.7 . . ?
H10C C10A H10D 107.6 . . ?
P4A C11A H11D 109.5 . . ?
P4A C11A H11E 109.5 . . ?
P4A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
P4A C12A H12D 109.5 . . ?
P4A C12A H12E 109.5 . . ?
P4A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
P5A C13A H13D 109.5 . . ?
P5A C13A H13E 109.5 . . ?
P5A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
P5A C14A H14D 109.5 . . ?
P5A C14A H14E 109.5 . . ?
P5A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
P5A C15A H15C 101.5 . . ?
P5A C15A H15D 101.5 . . ?
H15C C15A H15D 104.6 . . ?
C16A C15A P5A 142(3) . . ?
C16A C15A H15C 101.5 . . ?
C16A C15A H15D 101.5 . . ?
P6A C16A H16C 113.2 . . ?
P6A C16A H16D 113.2 . . ?
C15A C16A P6A 93(3) . . ?
C15A C16A H16C 113.2 . . ?
C15A C16A H16D 113.2 . . ?
H16C C16A H16D 110.5 . . ?
P6A C17A H17D 109.5 . . ?
P6A C17A H17E 109.5 . . ?
P6A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
P6A C18A H18D 109.5 . . ?
P6A C18A H18E 109.5 . . ?
P6A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
P7A C19A H19D 109.5 . . ?
P7A C19A H19E 109.5 . . ?
P7A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
P7A C20A H20D 109.5 . . ?
P7A C20A H20E 109.5 . . ?
P7A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
P7A C21A H21C 111.2 . . ?
P7A C21A H21D 111.2 . . ?
H21C C21A H21D 109.1 . . ?
C22A C21A P7A 103(2) . . ?
C22A C21A H21C 111.2 . . ?
C22A C21A H21D 111.2 . . ?
P8A C22A H22C 106.1 . . ?
P8A C22A H22D 106.1 . . ?
C21A C22A P8A 125(2) . . ?
C21A C22A H22C 106.1 . . ?
C21A C22A H22D 106.1 . . ?
H22C C22A H22D 106.3 . . ?
P8A C23A H23D 109.5 . . ?
P8A C23A H23E 109.5 . . ?
P8A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
P8A C24A H24D 109.5 . . ?
P8A C24A H24E 109.5 . . ?
P8A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
P9A C25A H25D 109.5 . . ?
P9A C25A H25E 109.5 . . ?
P9A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
P9A C26A H26D 109.5 . . ?
P9A C26A H26E 109.5 . . ?
P9A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
P9A C27A H27C 110.8 . . ?
P9A C27A H27D 110.8 . . ?
H27C C27A H27D 108.9 . . ?
C28A C27A P9A 105(2) . . ?
C28A C27A H27C 110.8 . . ?
C28A C27A H27D 110.8 . . ?
P10A C28A H28C 111.3 . . ?
P10A C28A H28D 111.3 . . ?
C27A C28A P10A 102(2) . . ?
C27A C28A H28C 111.3 . . ?
C27A C28A H28D 111.3 . . ?
H28C C28A H28D 109.2 . . ?
P10A C29A H29D 109.5 . . ?
P10A C29A H29E 109.5 . . ?
P10A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
P10A C30A H30D 109.5 . . ?
P10A C30A H30E 109.5 . . ?
P10A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9415(11)
2 0.0585(11)

####################################################################### 
# 
# 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_MnHPMe3_trans
_database_code_depnum_ccdc_archive 'CCDC 2002784'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-06
_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         'C15 H42 Mn P5'
_chemical_formula_sum            'C15 H42 Mn P5'
_chemical_formula_weight         432.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2251(10)
_cell_length_b                   9.4251(10)
_cell_length_c                   15.1932(16)
_cell_angle_alpha                91.032(3)
_cell_angle_beta                 106.889(3)
_cell_angle_gamma                113.056(3)
_cell_volume                     1150.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.1915
_cell_measurement_theta_min      2.3865
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0695 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.8175.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6094
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19746
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.309
_diffrn_reflns_theta_min         1.417
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3014
_reflns_number_total             4659
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.851
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.58530(8) 0.69080(7) 0.73545(4) 0.01133(18) Uani 1 1 d . . . . .
H1 H 0.568(6) 0.591(6) 0.664(4) 0.069(18) Uiso 1 1 d . . . . .
P1 P 0.61640(15) 0.85573(13) 0.85398(8) 0.0170(3) Uani 1 1 d . . . . .
P2 P 0.77135(15) 0.60543(13) 0.81248(9) 0.0203(3) Uani 1 1 d . . . . .
P3 P 0.79399(14) 0.84351(13) 0.68927(8) 0.0171(3) Uani 1 1 d . . . . .
P4 P 0.39728(14) 0.74496(12) 0.62980(8) 0.0143(3) Uani 1 1 d . . . . .
P5 P 0.37009(14) 0.48010(13) 0.74091(8) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.7398(6) 1.0691(5) 0.8647(3) 0.0324(13) Uani 1 1 d . . . . .
H1A H 0.851772 1.088880 0.868087 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.741162 1.120912 0.920086 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.690335 1.107680 0.811432 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.4304(6) 0.8690(6) 0.8721(4) 0.0363(14) Uani 1 1 d . . . . .
H2A H 0.355874 0.870968 0.813453 0.055 Uiso 1 1 calc GR . . . .
H2B H 0.465049 0.962615 0.913631 0.055 Uiso 1 1 calc GR . . . .
H2C H 0.374586 0.780126 0.898477 0.055 Uiso 1 1 calc GR . . . .
C3 C 0.7112(6) 0.8402(6) 0.9778(3) 0.0329(13) Uani 1 1 d . . . . .
H3A H 0.644209 0.741975 0.992008 0.049 Uiso 1 1 calc GR . . . .
H3B H 0.716848 0.923605 1.017741 0.049 Uiso 1 1 calc GR . . . .
H3C H 0.821428 0.846904 0.987443 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.8104(6) 0.4611(6) 0.7484(3) 0.0321(13) Uani 1 1 d . . . . .
H4A H 0.711917 0.365197 0.728167 0.048 Uiso 1 1 calc GR . . . .
H4B H 0.900582 0.442294 0.788642 0.048 Uiso 1 1 calc GR . . . .
H4C H 0.838881 0.501453 0.695209 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.7781(7) 0.5170(6) 0.9194(3) 0.0335(13) Uani 1 1 d . . . . .
H5A H 0.789756 0.590271 0.968492 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.871120 0.489208 0.936723 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.676875 0.425162 0.908919 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.9856(6) 0.7684(6) 0.8493(4) 0.0393(14) Uani 1 1 d . . . . .
H6A H 1.007250 0.824881 0.909093 0.047 Uiso 1 1 calc R . . . .
H6B H 1.067417 0.725303 0.856598 0.047 Uiso 1 1 calc R . . . .
C7 C 1.0039(6) 0.8846(5) 0.7757(3) 0.0286(12) Uani 1 1 d . . . . .
H7A H 1.076088 0.873071 0.743340 0.034 Uiso 1 1 calc R . . . .
H7B H 1.054342 0.991067 0.807205 0.034 Uiso 1 1 calc R . . . .
C8 C 0.8314(6) 1.0411(5) 0.6567(3) 0.0311(12) Uani 1 1 d . . . . .
H8A H 0.739664 1.034357 0.604170 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.932157 1.081890 0.640948 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.841789 1.108930 0.708244 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.8190(6) 0.7651(5) 0.5843(3) 0.0291(12) Uani 1 1 d . . . . .
H9A H 0.827045 0.667431 0.592963 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.918436 0.837799 0.574712 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.724510 0.749415 0.531084 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.3735(6) 0.7057(5) 0.5056(3) 0.0223(11) Uani 1 1 d . . . . .
H10A H 0.466469 0.782756 0.492296 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.272330 0.709901 0.467760 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.369462 0.604001 0.492205 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.3792(6) 0.9348(5) 0.6270(3) 0.0245(11) Uani 1 1 d . . . . .
H11A H 0.370203 0.966113 0.684920 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.281908 0.923780 0.576986 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.476225 1.012362 0.617563 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.1817(5) 0.6169(5) 0.6276(3) 0.0183(10) Uani 1 1 d . . . . .
H12A H 0.153843 0.659773 0.675651 0.022 Uiso 1 1 calc R . . . .
H12B H 0.101752 0.609034 0.567786 0.022 Uiso 1 1 calc R . . . .
C13 C 0.1776(5) 0.4554(5) 0.6448(3) 0.0204(11) Uani 1 1 d . . . . .
H13A H 0.171764 0.400060 0.588569 0.025 Uiso 1 1 calc R . . . .
H13B H 0.079875 0.394739 0.661712 0.025 Uiso 1 1 calc R . . . .
C14 C 0.2858(6) 0.4468(6) 0.8399(3) 0.0325(13) Uani 1 1 d . . . . .
H14A H 0.373079 0.456776 0.895963 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.198048 0.343858 0.827646 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.242874 0.522449 0.847117 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.3649(6) 0.2838(5) 0.7184(4) 0.0314(13) Uani 1 1 d . . . . .
H15A H 0.394078 0.275762 0.663430 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.254875 0.205839 0.709750 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.442899 0.268255 0.770501 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 H1 1.36(5) . ?
Mn1 P1 2.2343(13) . ?
Mn1 P2 2.2161(14) . ?
Mn1 P3 2.2183(13) . ?
Mn1 P4 2.2250(13) . ?
Mn1 P5 2.2148(13) . ?
P1 C1 1.858(5) . ?
P1 C2 1.864(5) . ?
P1 C3 1.866(4) . ?
P2 C4 1.863(5) . ?
P2 C5 1.835(5) . ?
P2 C6 1.878(5) . ?
P3 C7 1.882(5) . ?
P3 C8 1.860(4) . ?
P3 C9 1.857(5) . ?
P4 C10 1.849(4) . ?
P4 C11 1.861(4) . ?
P4 C12 1.869(4) . ?
P5 C13 1.870(4) . ?
P5 C14 1.863(5) . ?
P5 C15 1.854(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.578(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.537(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 H1 180(2) . . ?
P2 Mn1 H1 83(2) . . ?
P2 Mn1 P1 97.05(5) . . ?
P2 Mn1 P3 82.77(5) . . ?
P2 Mn1 P4 166.76(5) . . ?
P3 Mn1 H1 81(2) . . ?
P3 Mn1 P1 99.09(5) . . ?
P3 Mn1 P4 93.41(5) . . ?
P4 Mn1 H1 84(2) . . ?
P4 Mn1 P1 96.08(5) . . ?
P5 Mn1 H1 79(2) . . ?
P5 Mn1 P1 101.44(5) . . ?
P5 Mn1 P2 93.82(5) . . ?
P5 Mn1 P3 159.45(5) . . ?
P5 Mn1 P4 85.32(5) . . ?
C1 P1 Mn1 121.14(16) . . ?
C1 P1 C2 96.3(2) . . ?
C1 P1 C3 95.8(2) . . ?
C2 P1 Mn1 120.12(17) . . ?
C2 P1 C3 94.6(2) . . ?
C3 P1 Mn1 122.39(16) . . ?
C4 P2 Mn1 118.64(16) . . ?
C4 P2 C6 99.0(2) . . ?
C5 P2 Mn1 127.37(17) . . ?
C5 P2 C4 96.8(2) . . ?
C5 P2 C6 100.4(2) . . ?
C6 P2 Mn1 110.04(17) . . ?
C7 P3 Mn1 112.72(16) . . ?
C8 P3 Mn1 126.89(16) . . ?
C8 P3 C7 100.2(2) . . ?
C9 P3 Mn1 117.42(16) . . ?
C9 P3 C7 99.4(2) . . ?
C9 P3 C8 95.6(2) . . ?
C10 P4 Mn1 118.55(15) . . ?
C10 P4 C11 97.5(2) . . ?
C10 P4 C12 99.7(2) . . ?
C11 P4 Mn1 126.67(16) . . ?
C11 P4 C12 98.9(2) . . ?
C12 P4 Mn1 110.94(14) . . ?
C13 P5 Mn1 110.56(14) . . ?
C14 P5 Mn1 125.30(17) . . ?
C14 P5 C13 99.7(2) . . ?
C15 P5 Mn1 120.10(16) . . ?
C15 P5 C13 98.7(2) . . ?
C15 P5 C14 97.8(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.4 . . ?
P2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 P2 111.3(3) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
P3 C7 H7A 109.6 . . ?
P3 C7 H7B 109.6 . . ?
C6 C7 P3 110.2(3) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 110.2 . . ?
P4 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 P4 107.3(3) . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
P5 C13 H13A 109.9 . . ?
P5 C13 H13B 109.9 . . ?
C12 C13 P5 109.1(3) . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
P5 C14 H14A 109.5 . . ?
P5 C14 H14B 109.5 . . ?
P5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P5 C15 H15A 109.5 . . ?
P5 C15 H15B 109.5 . . ?
P5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

####################################################################### 
# 
# 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_MnHdmpe3_trans
_database_code_depnum_ccdc_archive 'CCDC 2002783'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-06
_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_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H48.75 Mn P6'
_chemical_formula_sum            'C18 H49 Mn P6'
_chemical_formula_weight         506.36

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.562(4)
_cell_length_b                   9.4569(18)
_cell_length_c                   28.035(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.843(4)
_cell_angle_gamma                90
_cell_volume                     5451.0(18)
_cell_formula_units_Z            8
_cell_special_details            
;
The initial cell gave a whole-molecule disordered solution.
MAX3D was used to visualize the three dimensional diffraction pattern,
indicating that there were very weak interleaving layers of diffraction.
This allowed a new supercell to be determined which could be refined with no
disorder by applying the following transformation; (1 0 1, 0 -1 0, -1 0 1).
;
_cell_measurement_temperature    100
_cell_measurement_reflns_used    1890
_cell_measurement_theta_min      2.408
_cell_measurement_theta_max      16.929

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   
;
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.8395.
The λ/2 correction factor is 0.00150.'
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85573
_diffrn_reflns_av_unetI/netI     0.5649
_diffrn_reflns_av_R_equivalents  0.2398
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.746
_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26856
_reflns_number_gt                7385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/4 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         26856
_refine_ls_number_parameters     959
_refine_ls_number_restraints     910
_refine_ls_R_factor_all          0.2458
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   0.644
_refine_ls_restrained_S_all      0.638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34077(10) 0.7424(2) 0.54160(7) 0.0129(5) Uani 1 1 d D U . . .
H1 H 0.382(3) 0.732(11) 0.514(2) 0.015 Uiso 1 1 d D U . . .
Mn1B Mn 0.84062(10) -0.2600(2) 0.04698(7) 0.0172(6) Uani 1 1 d D U . . .
H1B H 0.877(3) -0.350(6) 0.039(3) 0.021 Uiso 1 1 d D U . . .
Mn1C Mn 0.08803(10) 1.2431(2) 0.29058(8) 0.0150(5) Uani 1 1 d . U . . .
Mn1A Mn 0.40986(10) 0.7480(2) 0.20801(8) 0.0167(6) Uani 1 1 d D U . . .
H1A H 0.363(3) 0.809(8) 0.218(3) 0.020 Uiso 1 1 d D U . . .
P5B P 0.91755(19) -0.1714(4) 0.09491(14) 0.0189(10) Uani 1 1 d . U . . .
P3 P 0.35412(16) 0.5336(4) 0.57584(12) 0.0156(8) Uani 1 1 d . U . . .
P1C P 0.01009(18) 1.0884(4) 0.30863(13) 0.0169(10) Uani 1 1 d . U . . .
P4 P 0.29295(18) 0.6118(4) 0.48579(13) 0.0131(9) Uani 1 1 d . U . . .
P6C P 0.07090(17) 1.3983(4) 0.34763(13) 0.0173(10) Uani 1 1 d . U . . .
P1 P 0.25006(17) 0.8140(4) 0.57700(12) 0.0160(9) Uani 1 1 d . U . . .
P5 P 0.35496(16) 0.9263(4) 0.49402(12) 0.0189(9) Uani 1 1 d . U . . .
P5C P 0.16284(19) 1.1540(4) 0.33943(14) 0.0187(10) Uani 1 1 d . U . . .
P4B P 0.81935(19) -0.4420(4) 0.09427(13) 0.0206(10) Uani 1 1 d . U . . .
P6 P 0.41214(18) 0.8476(4) 0.58964(14) 0.0169(10) Uani 1 1 d . U . . .
P3C P 0.03700(19) 1.3712(4) 0.23481(14) 0.0210(10) Uani 1 1 d . U . . .
P1A P 0.49227(18) 0.6104(4) 0.18613(13) 0.0172(10) Uani 1 1 d . U . . .
P3A P 0.46249(18) 0.8853(5) 0.25887(14) 0.0231(10) Uani 1 1 d . U . . .
P4C P 0.12792(18) 1.1342(4) 0.22742(14) 0.0185(10) Uani 1 1 d . U . . .
P6B P 0.88181(17) -0.1050(4) -0.00328(13) 0.0221(10) Uani 1 1 d . U . . .
P2 P 0.21371(17) 1.2073(4) 0.66934(12) 0.0213(9) Uani 1 1 d . U . . .
P3B P 0.7944(2) -0.3874(4) -0.00924(14) 0.0241(11) Uani 1 1 d . U . . .
P2C P -0.06430(17) 0.9289(4) 0.45329(13) 0.0234(10) Uani 1 1 d . U . . .
P4A P 0.38085(19) 0.6385(4) 0.27452(15) 0.0253(11) Uani 1 1 d . U . . .
P1B P 0.75470(18) -0.1315(4) 0.06817(14) 0.0234(11) Uani 1 1 d . U . . .
P5A P 0.33353(19) 0.6428(5) 0.16432(15) 0.0273(11) Uani 1 1 d . U . . .
P6A P 0.4158(2) 0.9039(4) 0.14987(14) 0.0290(11) Uani 1 1 d . U . . .
P2A P 0.54501(19) 0.4414(4) 0.03781(14) 0.0275(10) Uani 1 1 d . U . . .
P2B P 0.74518(19) 0.1770(4) 0.19350(14) 0.0306(10) Uani 1 1 d . U . . .
C4C C -0.0482(6) 0.9336(14) 0.3892(4) 0.019(3) Uani 1 1 d . U . . .
H4CA H -0.0254 0.8477 0.3806 0.023 Uiso 1 1 calc R U . . .
H4CB H -0.0895 0.9340 0.3719 0.023 Uiso 1 1 calc R U . . .
C3C C -0.0089(6) 1.0579(15) 0.3730(4) 0.022(3) Uani 1 1 d . U . . .
H3CA H 0.0324 1.0536 0.3902 0.026 Uiso 1 1 calc R U . . .
H3CB H -0.0310 1.1421 0.3842 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2524(6) 0.9860(12) 0.6077(4) 0.013(3) Uani 1 1 d . U . . .
H3A H 0.2942 0.9919 0.6240 0.016 Uiso 1 1 calc R U . . .
H3B H 0.2524 1.0580 0.5830 0.016 Uiso 1 1 calc R U . . .
C16 C 0.4218(6) 1.0400(13) 0.5727(4) 0.020(3) Uani 1 1 d . U . . .
H16A H 0.3872 1.0961 0.5863 0.024 Uiso 1 1 calc R U . . .
H16B H 0.4632 1.0761 0.5845 0.024 Uiso 1 1 calc R U . . .
C2C C 0.0181(6) 0.9024(13) 0.2890(4) 0.022(3) Uani 1 1 d . U . . .
H2CA H 0.0199 0.8989 0.2548 0.034 Uiso 1 1 calc R U . . .
H2CB H -0.0187 0.8490 0.2996 0.034 Uiso 1 1 calc R U . . .
H2CC H 0.0572 0.8626 0.3024 0.034 Uiso 1 1 calc R U . . .
C3A C 0.5021(6) 0.5732(15) 0.1211(4) 0.020(3) Uani 1 1 d . U . . .
H3AA H 0.4586 0.5627 0.1077 0.024 Uiso 1 1 calc R U . . .
H3AB H 0.5201 0.6583 0.1072 0.024 Uiso 1 1 calc R U . . .
C4A C 0.5416(6) 0.4512(15) 0.1022(5) 0.028(4) Uani 1 1 d . U . . .
H4AA H 0.5233 0.3636 0.1140 0.033 Uiso 1 1 calc R U . . .
H4AB H 0.5856 0.4587 0.1148 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2008(6) 1.0299(14) 0.6439(4) 0.019(3) Uani 1 1 d . U . . .
H4A H 0.2006 0.9615 0.6697 0.023 Uiso 1 1 calc R U . . .
H4B H 0.1583 1.0272 0.6284 0.023 Uiso 1 1 calc R U . . .
C11B C 0.7903(5) -0.4300(12) 0.1557(4) 0.018(3) Uani 1 1 d . U . . .
H11D H 0.8239 -0.3905 0.1758 0.027 Uiso 1 1 calc R U . . .
H11E H 0.7793 -0.5227 0.1669 0.027 Uiso 1 1 calc R U . . .
H11F H 0.7525 -0.3705 0.1565 0.027 Uiso 1 1 calc R U . . .
C3B C 0.7630(6) -0.0244(13) 0.1227(4) 0.021(3) Uani 1 1 d . U . . .
H3BA H 0.7737 -0.0907 0.1480 0.026 Uiso 1 1 calc R U . . .
H3BB H 0.8015 0.0332 0.1184 0.026 Uiso 1 1 calc R U . . .
C1C C -0.0753(6) 1.1097(15) 0.2877(5) 0.033(4) Uani 1 1 d . U . . .
H1CA H -0.0913 1.2005 0.2974 0.050 Uiso 1 1 calc R U . . .
H1CB H -0.1017 1.0367 0.3014 0.050 Uiso 1 1 calc R U . . .
H1CC H -0.0773 1.1028 0.2536 0.050 Uiso 1 1 calc R U . . .
C1A C 0.5781(6) 0.6590(15) 0.1980(5) 0.036(4) Uani 1 1 d . U . . .
H1AA H 0.5871 0.7488 0.1836 0.054 Uiso 1 1 calc R U . . .
H1AB H 0.6061 0.5883 0.1848 0.054 Uiso 1 1 calc R U . . .
H1AC H 0.5857 0.6650 0.2318 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3464(6) 0.5184(14) 0.4431(4) 0.018(3) Uani 1 1 d . U . . .
H12A H 0.3690 0.5865 0.4241 0.028 Uiso 1 1 calc R U . . .
H12B H 0.3204 0.4588 0.4227 0.028 Uiso 1 1 calc R U . . .
H12C H 0.3773 0.4616 0.4604 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4187(6) 1.0468(14) 0.5190(4) 0.023(3) Uani 1 1 d . U . . .
H15A H 0.4607 1.0207 0.5064 0.028 Uiso 1 1 calc R U . . .
H15B H 0.4093 1.1431 0.5092 0.028 Uiso 1 1 calc R U . . .
C7A C 0.5346(6) 0.9946(14) 0.2450(4) 0.037(4) Uani 1 1 d . U . . .
H7AA H 0.5669 0.9367 0.2301 0.055 Uiso 1 1 calc R U . . .
H7AB H 0.5523 1.0340 0.2740 0.055 Uiso 1 1 calc R U . . .
H7AC H 0.5221 1.0697 0.2237 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2896(6) 1.0565(13) 0.4772(4) 0.029(3) Uani 1 1 d . U . . .
H14A H 0.2546 1.0081 0.4611 0.043 Uiso 1 1 calc R U . . .
H14B H 0.3072 1.1271 0.4564 0.043 Uiso 1 1 calc R U . . .
H14C H 0.2736 1.1010 0.5054 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1716(6) 0.8400(14) 0.5439(4) 0.028(4) Uani 1 1 d . U . . .
H2A H 0.1791 0.8946 0.5157 0.042 Uiso 1 1 calc R U . . .
H2B H 0.1415 0.8891 0.5639 0.042 Uiso 1 1 calc R U . . .
H2C H 0.1538 0.7496 0.5351 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1509(6) 1.2058(13) 0.7164(4) 0.027(4) Uani 1 1 d . U . . .
H6A H 0.1085 1.2050 0.7017 0.040 Uiso 1 1 calc R U . . .
H6B H 0.1556 1.2887 0.7359 0.040 Uiso 1 1 calc R U . . .
H6C H 0.1563 1.1230 0.7358 0.040 Uiso 1 1 calc R U . . .
C14C C 0.1646(6) 0.9714(14) 0.3619(4) 0.024(3) Uani 1 1 d . U . . .
H14J H 0.1225 0.9468 0.3737 0.037 Uiso 1 1 calc R U . . .
H14K H 0.1963 0.9638 0.3872 0.037 Uiso 1 1 calc R U . . .
H14L H 0.1758 0.9084 0.3365 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2951(5) 0.3965(13) 0.5523(4) 0.021(3) Uani 1 1 d . U . . .
H9A H 0.3189 0.3167 0.5396 0.025 Uiso 1 1 calc R U . . .
H9B H 0.2682 0.3627 0.5780 0.025 Uiso 1 1 calc R U . . .
C16C C 0.1041(6) 1.3350(13) 0.4055(4) 0.021(3) Uani 1 1 d . U . . .
H16G H 0.1116 1.4142 0.4269 0.025 Uiso 1 1 calc R U . . .
H16H H 0.0737 1.2708 0.4203 0.025 Uiso 1 1 calc R U . . .
C16B C 0.9087(6) 0.0562(13) 0.0300(4) 0.020(3) Uani 1 1 d . U . . .
H16C H 0.9389 0.1098 0.0109 0.024 Uiso 1 1 calc R U . . .
H16D H 0.8714 0.1158 0.0364 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4989(5) 0.7963(14) 0.5869(5) 0.027(4) Uani 1 1 d . U . . .
H17A H 0.5055 0.7089 0.6037 0.040 Uiso 1 1 calc R U . . .
H17B H 0.5253 0.8688 0.6013 0.040 Uiso 1 1 calc R U . . .
H17C H 0.5110 0.7846 0.5542 0.040 Uiso 1 1 calc R U . . .
C2A C 0.4992(5) 0.4298(13) 0.2100(4) 0.026(3) Uani 1 1 d . U . . .
H2AA H 0.5086 0.4339 0.2436 0.039 Uiso 1 1 calc R U . . .
H2AB H 0.5337 0.3809 0.1942 0.039 Uiso 1 1 calc R U . . .
H2AC H 0.4590 0.3804 0.2046 0.039 Uiso 1 1 calc R U . . .
C4B C 0.7119(6) 0.0746(15) 0.1433(5) 0.027(4) Uani 1 1 d . U . . .
H4BA H 0.6751 0.0196 0.1539 0.032 Uiso 1 1 calc R U . . .
H4BB H 0.6966 0.1388 0.1186 0.032 Uiso 1 1 calc R U . . .
C17B C 0.9591(6) -0.1484(13) -0.0330(4) 0.027(3) Uani 1 1 d . U . . .
H17D H 0.9942 -0.1458 -0.0101 0.040 Uiso 1 1 calc R U . . .
H17E H 0.9670 -0.0805 -0.0577 0.040 Uiso 1 1 calc R U . . .
H17F H 0.9562 -0.2412 -0.0467 0.040 Uiso 1 1 calc R U . . .
C10C C 0.0672(6) 1.1402(14) 0.1775(4) 0.024(3) Uani 1 1 d . U . . .
H10G H 0.0876 1.1135 0.1478 0.029 Uiso 1 1 calc R U . . .
H10H H 0.0321 1.0744 0.1835 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2846(6) 1.1687(14) 0.7074(4) 0.032(4) Uani 1 1 d . U . . .
H5A H 0.2774 1.0822 0.7245 0.049 Uiso 1 1 calc R U . . .
H5B H 0.2911 1.2446 0.7297 0.049 Uiso 1 1 calc R U . . .
H5C H 0.3224 1.1591 0.6880 0.049 Uiso 1 1 calc R U . . .
C15B C 0.9413(6) 0.0132(14) 0.0766(5) 0.027(3) Uani 1 1 d . U . . .
H15C H 0.9292 0.0792 0.1014 0.033 Uiso 1 1 calc R U . . .
H15D H 0.9882 0.0179 0.0732 0.033 Uiso 1 1 calc R U . . .
C5C C -0.1047(6) 0.7559(14) 0.4572(4) 0.025(4) Uani 1 1 d . U . . .
H5CA H -0.1450 0.7586 0.4395 0.038 Uiso 1 1 calc R U . . .
H5CB H -0.1130 0.7343 0.4900 0.038 Uiso 1 1 calc R U . . .
H5CC H -0.0770 0.6844 0.4440 0.038 Uiso 1 1 calc R U . . .
C13C C 0.2501(6) 1.1589(14) 0.3217(5) 0.028(4) Uani 1 1 d . U . . .
H13J H 0.2573 1.0898 0.2972 0.042 Uiso 1 1 calc R U . . .
H13K H 0.2773 1.1380 0.3489 0.042 Uiso 1 1 calc R U . . .
H13L H 0.2604 1.2512 0.3098 0.042 Uiso 1 1 calc R U . . .
C12B C 0.8819(6) -0.5724(14) 0.1049(4) 0.024(3) Uani 1 1 d . U . . .
H12D H 0.9053 -0.5883 0.0760 0.037 Uiso 1 1 calc R U . . .
H12E H 0.8623 -0.6593 0.1151 0.037 Uiso 1 1 calc R U . . .
H12F H 0.9113 -0.5389 0.1293 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2295(6) 0.6670(14) 0.4416(4) 0.027(4) Uani 1 1 d . U . . .
H11A H 0.1935 0.7081 0.4580 0.040 Uiso 1 1 calc R U . . .
H11B H 0.2148 0.5859 0.4238 0.040 Uiso 1 1 calc R U . . .
H11C H 0.2475 0.7353 0.4201 0.040 Uiso 1 1 calc R U . . .
C13B C 0.9978(5) -0.2587(15) 0.0940(4) 0.031(4) Uani 1 1 d . U . . .
H13D H 0.9946 -0.3509 0.1081 0.046 Uiso 1 1 calc R U . . .
H13E H 1.0287 -0.2030 0.1118 0.046 Uiso 1 1 calc R U . . .
H13F H 1.0118 -0.2675 0.0616 0.046 Uiso 1 1 calc R U . . .
C7C C 0.0674(6) 1.5476(15) 0.2210(5) 0.037(4) Uani 1 1 d . U . . .
H7CA H 0.0527 1.6133 0.2447 0.056 Uiso 1 1 calc R U . . .
H7CB H 0.0513 1.5761 0.1902 0.056 Uiso 1 1 calc R U . . .
H7CC H 0.1140 1.5463 0.2210 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4096(6) 0.8616(14) 0.6557(4) 0.026(4) Uani 1 1 d . U . . .
H18A H 0.3656 0.8500 0.6661 0.039 Uiso 1 1 calc R U . . .
H18B H 0.4254 0.9528 0.6655 0.039 Uiso 1 1 calc R U . . .
H18C H 0.4365 0.7892 0.6698 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2524(6) 0.4614(13) 0.5132(4) 0.019(3) Uani 1 1 d . U . . .
H10A H 0.2116 0.4922 0.5266 0.022 Uiso 1 1 calc R U . . .
H10B H 0.2428 0.3907 0.4890 0.022 Uiso 1 1 calc R U . . .
C17A C 0.3800(6) 1.0818(14) 0.1585(5) 0.030(4) Uani 1 1 d . U . . .
H17G H 0.3337 1.0736 0.1613 0.046 Uiso 1 1 calc R U . . .
H17H H 0.3899 1.1407 0.1317 0.046 Uiso 1 1 calc R U . . .
H17I H 0.3978 1.1234 0.1871 0.046 Uiso 1 1 calc R U . . .
C17C C -0.0081(6) 1.4647(15) 0.3671(5) 0.032(4) Uani 1 1 d . U . . .
H17J H -0.0244 1.5323 0.3443 0.048 Uiso 1 1 calc R U . . .
H17K H -0.0031 1.5093 0.3977 0.048 Uiso 1 1 calc R U . . .
H17L H -0.0381 1.3874 0.3694 0.048 Uiso 1 1 calc R U . . .
C18C C 0.1135(6) 1.5695(14) 0.3438(5) 0.028(4) Uani 1 1 d . U . . .
H18J H 0.1580 1.5538 0.3353 0.043 Uiso 1 1 calc R U . . .
H18K H 0.1121 1.6164 0.3742 0.043 Uiso 1 1 calc R U . . .
H18L H 0.0926 1.6275 0.3200 0.043 Uiso 1 1 calc R U . . .
C10B C 0.7567(6) -0.5577(13) 0.0660(4) 0.027(3) Uani 1 1 d . U . . .
H10C H 0.7592 -0.6520 0.0795 0.032 Uiso 1 1 calc R U . . .
H10D H 0.7136 -0.5201 0.0718 0.032 Uiso 1 1 calc R U . . .
C12A C 0.3073(6) 0.7027(16) 0.3049(5) 0.033(4) Uani 1 1 d . U . . .
H12G H 0.3093 0.8037 0.3080 0.050 Uiso 1 1 calc R U . . .
H12H H 0.3051 0.6607 0.3360 0.050 Uiso 1 1 calc R U . . .
H12I H 0.2694 0.6769 0.2866 0.050 Uiso 1 1 calc R U . . .
C18B C 0.8418(6) -0.0243(14) -0.0555(4) 0.031(4) Uani 1 1 d . U . . .
H18D H 0.8341 -0.0953 -0.0794 0.046 Uiso 1 1 calc R U . . .
H18E H 0.8693 0.0483 -0.0681 0.046 Uiso 1 1 calc R U . . .
H18F H 0.8011 0.0164 -0.0462 0.046 Uiso 1 1 calc R U . . .
C8A C 0.4179(6) 1.0243(15) 0.2903(5) 0.037(4) Uani 1 1 d . U . . .
H8AA H 0.3978 1.0868 0.2675 0.055 Uiso 1 1 calc R U . . .
H8AB H 0.4475 1.0768 0.3103 0.055 Uiso 1 1 calc R U . . .
H8AC H 0.3850 0.9819 0.3096 0.055 Uiso 1 1 calc R U . . .
C12C C 0.1574(6) 0.9481(14) 0.2220(5) 0.036(4) Uani 1 1 d . U . . .
H12J H 0.1947 0.9347 0.2426 0.054 Uiso 1 1 calc R U . . .
H12K H 0.1693 0.9297 0.1896 0.054 Uiso 1 1 calc R U . . .
H12L H 0.1235 0.8842 0.2312 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3870(5) 0.9017(13) 0.4345(4) 0.026(3) Uani 1 1 d . U . . .
H13A H 0.4246 0.8417 0.4361 0.038 Uiso 1 1 calc R U . . .
H13B H 0.3989 0.9918 0.4215 0.038 Uiso 1 1 calc R U . . .
H13C H 0.3544 0.8587 0.4144 0.038 Uiso 1 1 calc R U . . .
C8B C 0.7199(6) -0.3376(14) -0.0431(4) 0.028(4) Uani 1 1 d . U . . .
H8BA H 0.6830 -0.3440 -0.0227 0.041 Uiso 1 1 calc R U . . .
H8BB H 0.7140 -0.4007 -0.0697 0.041 Uiso 1 1 calc R U . . .
H8BC H 0.7240 -0.2425 -0.0546 0.041 Uiso 1 1 calc R U . . .
C14B C 0.9160(7) -0.1484(15) 0.1601(5) 0.037(4) Uani 1 1 d . U . . .
H14D H 0.8768 -0.1001 0.1688 0.055 Uiso 1 1 calc R U . . .
H14E H 0.9530 -0.0936 0.1703 0.055 Uiso 1 1 calc R U . . .
H14F H 0.9174 -0.2393 0.1753 0.055 Uiso 1 1 calc R U . . .
C10A C 0.4438(7) 0.6689(16) 0.3243(5) 0.039(4) Uani 1 1 d . U . . .
H10E H 0.4218 0.6963 0.3533 0.047 Uiso 1 1 calc R U . . .
H10F H 0.4670 0.5814 0.3307 0.047 Uiso 1 1 calc R U . . .
C1 C 0.2132(6) 0.7046(14) 0.6254(4) 0.034(4) Uani 1 1 d . U . . .
H0AA H 0.2032 0.6120 0.6133 0.051 Uiso 1 1 calc R U . . .
H0BA H 0.1740 0.7490 0.6360 0.051 Uiso 1 1 calc R U . . .
H1C H 0.2434 0.6967 0.6517 0.051 Uiso 1 1 calc R U . . .
C13A C 0.2501(6) 0.6303(15) 0.1875(5) 0.041(4) Uani 1 1 d . U . . .
H13G H 0.2491 0.5616 0.2127 0.062 Uiso 1 1 calc R U . . .
H13H H 0.2209 0.6019 0.1622 0.062 Uiso 1 1 calc R U . . .
H13I H 0.2370 0.7207 0.1995 0.062 Uiso 1 1 calc R U . . .
C9B C 0.7683(6) -0.5637(15) 0.0138(5) 0.031(4) Uani 1 1 d . U . . .
H9BA H 0.7287 -0.5929 -0.0026 0.038 Uiso 1 1 calc R U . . .
H9BB H 0.8017 -0.6333 0.0074 0.038 Uiso 1 1 calc R U . . .
C8C C -0.0506(6) 1.4239(15) 0.2353(4) 0.040(4) Uani 1 1 d . U . . .
H8CA H -0.0769 1.3468 0.2239 0.060 Uiso 1 1 calc R U . . .
H8CB H -0.0571 1.5046 0.2150 0.060 Uiso 1 1 calc R U . . .
H8CC H -0.0628 1.4473 0.2673 0.060 Uiso 1 1 calc R U . . .
C15C C 0.1689(6) 1.2581(15) 0.3956(5) 0.030(4) Uani 1 1 d . U . . .
H15G H 0.1794 1.1954 0.4220 0.036 Uiso 1 1 calc R U . . .
H15H H 0.2036 1.3270 0.3931 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3504(6) 0.4937(14) 0.6390(4) 0.034(4) Uani 1 1 d . U . . .
H8A H 0.3841 0.5443 0.6557 0.051 Uiso 1 1 calc R U . . .
H8B H 0.3562 0.3940 0.6438 0.051 Uiso 1 1 calc R U . . .
H8C H 0.3088 0.5219 0.6509 0.051 Uiso 1 1 calc R U . . .
C5A C 0.4621(6) 0.3833(17) 0.0233(5) 0.043(4) Uani 1 1 d . U . . .
H5AA H 0.4522 0.2998 0.0413 0.064 Uiso 1 1 calc R U . . .
H5AB H 0.4586 0.3628 -0.0102 0.064 Uiso 1 1 calc R U . . .
H5AC H 0.4320 0.4569 0.0312 0.064 Uiso 1 1 calc R U . . .
C11C C 0.1974(6) 1.2183(16) 0.1978(5) 0.029(4) Uani 1 1 d . U . . .
H11J H 0.1865 1.3142 0.1898 0.043 Uiso 1 1 calc R U . . .
H11K H 0.2073 1.1671 0.1692 0.043 Uiso 1 1 calc R U . . .
H11L H 0.2346 1.2174 0.2189 0.043 Uiso 1 1 calc R U . . .
C6A C 0.5864(6) 0.2726(15) 0.0317(5) 0.037(4) Uani 1 1 d . U . . .
H6AA H 0.6282 0.2774 0.0473 0.056 Uiso 1 1 calc R U . . .
H6AB H 0.5919 0.2519 -0.0015 0.056 Uiso 1 1 calc R U . . .
H6AC H 0.5609 0.1995 0.0460 0.056 Uiso 1 1 calc R U . . .
C6C C 0.0156(6) 0.8801(16) 0.4763(5) 0.038(4) Uani 1 1 d . U . . .
H6CA H 0.0310 0.7987 0.4594 0.058 Uiso 1 1 calc R U . . .
H6CB H 0.0128 0.8585 0.5097 0.058 Uiso 1 1 calc R U . . .
H6CC H 0.0452 0.9574 0.4719 0.058 Uiso 1 1 calc R U . . .
C9A C 0.4923(6) 0.7840(14) 0.3107(4) 0.026(3) Uani 1 1 d . U . . .
H9AA H 0.5337 0.7410 0.3033 0.032 Uiso 1 1 calc R U . . .
H9AB H 0.4990 0.8475 0.3375 0.032 Uiso 1 1 calc R U . . .
C7B C 0.8421(6) -0.4453(16) -0.0596(4) 0.033(4) Uani 1 1 d . U . . .
H7BA H 0.8517 -0.3655 -0.0795 0.050 Uiso 1 1 calc R U . . .
H7BB H 0.8178 -0.5139 -0.0777 0.050 Uiso 1 1 calc R U . . .
H7BC H 0.8820 -0.4869 -0.0482 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4320(6) 0.4400(14) 0.5655(5) 0.037(4) Uani 1 1 d . U . . .
H7A H 0.4380 0.4283 0.5318 0.056 Uiso 1 1 calc R U . . .
H7B H 0.4309 0.3488 0.5805 0.056 Uiso 1 1 calc R U . . .
H7C H 0.4673 0.4943 0.5787 0.056 Uiso 1 1 calc R U . . .
C14A C 0.3356(7) 0.4630(16) 0.1405(5) 0.047(5) Uani 1 1 d . U . . .
H14G H 0.3693 0.4558 0.1174 0.071 Uiso 1 1 calc R U . . .
H14H H 0.2944 0.4412 0.1257 0.071 Uiso 1 1 calc R U . . .
H14I H 0.3440 0.3975 0.1660 0.071 Uiso 1 1 calc R U . . .
C1B C 0.7196(6) 0.0050(13) 0.0288(4) 0.031(4) Uani 1 1 d . U . . .
H1BA H 0.7529 0.0708 0.0201 0.047 Uiso 1 1 calc R U . . .
H1BB H 0.6858 0.0541 0.0452 0.047 Uiso 1 1 calc R U . . .
H1BC H 0.7019 -0.0387 0.0006 0.047 Uiso 1 1 calc R U . . .
C9C C 0.0409(6) 1.2892(13) 0.1737(4) 0.028(3) Uani 1 1 d . U . . .
H9CA H -0.0023 1.2874 0.1593 0.033 Uiso 1 1 calc R U . . .
H9CB H 0.0688 1.3455 0.1536 0.033 Uiso 1 1 calc R U . . .
C2B C 0.6755(5) -0.2145(12) 0.0821(4) 0.028(4) Uani 1 1 d . U . . .
H2BA H 0.6596 -0.2655 0.0547 0.042 Uiso 1 1 calc R U . . .
H2BB H 0.6448 -0.1424 0.0904 0.042 Uiso 1 1 calc R U . . .
H2BC H 0.6811 -0.2785 0.1084 0.042 Uiso 1 1 calc R U . . .
C11A C 0.3655(6) 0.4501(14) 0.2828(5) 0.041(4) Uani 1 1 d . U . . .
H11G H 0.3306 0.4208 0.2619 0.062 Uiso 1 1 calc R U . . .
H11H H 0.3537 0.4328 0.3153 0.062 Uiso 1 1 calc R U . . .
H11I H 0.4040 0.3975 0.2756 0.062 Uiso 1 1 calc R U . . .
C5B C 0.7448(7) 0.0428(14) 0.2391(4) 0.048(4) Uani 1 1 d . U . . .
H5BA H 0.7035 -0.0047 0.2386 0.072 Uiso 1 1 calc R U . . .
H5BB H 0.7519 0.0859 0.2697 0.072 Uiso 1 1 calc R U . . .
H5BC H 0.7787 -0.0244 0.2332 0.072 Uiso 1 1 calc R U . . .
C6B C 0.6715(6) 0.2722(14) 0.2092(5) 0.041(4) Uani 1 1 d . U . . .
H6BA H 0.6589 0.3337 0.1834 0.062 Uiso 1 1 calc R U . . .
H6BB H 0.6795 0.3272 0.2374 0.062 Uiso 1 1 calc R U . . .
H6BC H 0.6372 0.2058 0.2150 0.062 Uiso 1 1 calc R U . . .
C18A C 0.4860(7) 0.9612(18) 0.1179(6) 0.071(6) Uani 1 1 d . U . . .
H18G H 0.5106 1.0264 0.1372 0.106 Uiso 1 1 calc R U . . .
H18H H 0.4724 1.0070 0.0889 0.106 Uiso 1 1 calc R U . . .
H18I H 0.5126 0.8809 0.1105 0.106 Uiso 1 1 calc R U . . .
C15A C 0.3180(8) 0.748(2) 0.1093(5) 0.065(5) Uani 1 1 d . U . . .
H15E H 0.3104 0.6825 0.0830 0.079 Uiso 1 1 calc R U . . .
H15F H 0.2785 0.8019 0.1134 0.079 Uiso 1 1 calc R U . . .
C16A C 0.3703(8) 0.8446(19) 0.0961(5) 0.079(6) Uani 1 1 d . U . . .
H16E H 0.3519 0.9260 0.0797 0.094 Uiso 1 1 calc R U . . .
H16F H 0.3997 0.7975 0.0745 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P3 2.211(4) . ?
Mn1 P4 2.212(4) . ?
Mn1 P6 2.214(4) . ?
Mn1 P5 2.213(4) . ?
Mn1 P1 2.231(4) . ?
Mn1 H1 1.16(4) . ?
Mn1B P3B 2.189(5) . ?
Mn1B P6B 2.211(4) . ?
Mn1B P4B 2.220(4) . ?
Mn1B P5B 2.224(5) . ?
Mn1B P1B 2.232(4) . ?
Mn1B H1B 1.16(4) . ?
Mn1C P6C 2.203(4) . ?
Mn1C P5C 2.211(4) . ?
Mn1C P4C 2.216(4) . ?
Mn1C P3C 2.228(4) . ?
Mn1C P1C 2.233(4) . ?
Mn1A P3A 2.201(5) . ?
Mn1A P6A 2.203(5) . ?
Mn1A P5A 2.212(5) . ?
Mn1A P4A 2.222(5) . ?
Mn1A P1A 2.230(4) . ?
Mn1A H1A 1.16(4) . ?
P5B C14B 1.842(13) . ?
P5B C13B 1.845(12) . ?
P5B C15B 1.887(13) . ?
P3 C8 1.813(11) . ?
P3 C7 1.856(12) . ?
P3 C9 1.888(12) . ?
P1C C2C 1.851(12) . ?
P1C C1C 1.854(12) . ?
P1C C3C 1.875(13) . ?
P4 C10 1.823(12) . ?
P4 C12 1.860(11) . ?
P4 C11 1.861(12) . ?
P6C C17C 1.831(12) . ?
P6C C18C 1.845(13) . ?
P6C C16C 1.851(12) . ?
P1 C3 1.840(12) . ?
P1 C2 1.865(12) . ?
P1 C1 1.875(12) . ?
P5 C13 1.819(11) . ?
P5 C15 1.866(12) . ?
P5 C14 1.878(11) . ?
P5C C14C 1.838(13) . ?
P5C C15C 1.860(13) . ?
P5C C13C 1.869(13) . ?
P4B C12B 1.803(12) . ?
P4B C11B 1.835(11) . ?
P4B C10B 1.859(12) . ?
P6 C17 1.852(12) . ?
P6 C18 1.859(12) . ?
P6 C16 1.891(13) . ?
P3C C7C 1.825(14) . ?
P3C C8C 1.869(12) . ?
P3C C9C 1.882(12) . ?
P1A C2A 1.839(13) . ?
P1A C1A 1.849(13) . ?
P1A C3A 1.871(12) . ?
P3A C8A 1.836(13) . ?
P3A C9A 1.838(12) . ?
P3A C7A 1.854(12) . ?
P4C C11C 1.843(12) . ?
P4C C10C 1.863(12) . ?
P4C C12C 1.869(13) . ?
P6B C18B 1.834(12) . ?
P6B C17B 1.852(11) . ?
P6B C16B 1.867(13) . ?
P2 C5 1.830(12) . ?
P2 C4 1.840(13) . ?
P2 C6 1.858(12) . ?
P3B C7B 1.815(13) . ?
P3B C8B 1.852(12) . ?
P3B C9B 1.870(13) . ?
P2C C6C 1.815(13) . ?
P2C C4C 1.834(12) . ?
P2C C5C 1.839(14) . ?
P4A C11A 1.826(13) . ?
P4A C12A 1.849(12) . ?
P4A C10A 1.911(13) . ?
P1B C1B 1.838(12) . ?
P1B C3B 1.840(12) . ?
P1B C2B 1.855(11) . ?
P5A C14A 1.828(15) . ?
P5A C13A 1.846(13) . ?
P5A C15A 1.857(16) . ?
P6A C18A 1.794(14) . ?
P6A C16A 1.850(15) . ?
P6A C17A 1.855(13) . ?
P2A C4A 1.809(13) . ?
P2A C6A 1.818(14) . ?
P2A C5A 1.831(12) . ?
P2B C5B 1.802(13) . ?
P2B C6B 1.822(13) . ?
P2B C4B 1.833(13) . ?
C4C C3C 1.500(16) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3 C4 1.536(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C16 C15 1.508(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C2C H2CA 0.9600 . ?
C2C H2CB 0.9600 . ?
C2C H2CC 0.9600 . ?
C3A C4A 1.511(16) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C3B C4B 1.527(15) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14C H14J 0.9600 . ?
C14C H14K 0.9600 . ?
C14C H14L 0.9600 . ?
C9 C10 1.524(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16C C15C 1.545(15) . ?
C16C H16G 0.9700 . ?
C16C H16H 0.9700 . ?
C16B C15B 1.516(15) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C10C C9C 1.513(16) . ?
C10C H10G 0.9700 . ?
C10C H10H 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C5C H5CA 0.9600 . ?
C5C H5CB 0.9600 . ?
C5C H5CC 0.9600 . ?
C13C H13J 0.9600 . ?
C13C H13K 0.9600 . ?
C13C H13L 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C7C H7CA 0.9600 . ?
C7C H7CB 0.9600 . ?
C7C H7CC 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C17A H17G 0.9600 . ?
C17A H17H 0.9600 . ?
C17A H17I 0.9600 . ?
C17C H17J 0.9600 . ?
C17C H17K 0.9600 . ?
C17C H17L 0.9600 . ?
C18C H18J 0.9600 . ?
C18C H18K 0.9600 . ?
C18C H18L 0.9600 . ?
C10B C9B 1.486(15) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C12A H12G 0.9600 . ?
C12A H12H 0.9600 . ?
C12A H12I 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C12C H12J 0.9600 . ?
C12C H12K 0.9600 . ?
C12C H12L 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C10A C9A 1.529(16) . ?
C10A H10E 0.9700 . ?
C10A H10F 0.9700 . ?
C1 H0AA 0.9600 . ?
C1 H0BA 0.9600 . ?
C1 H1C 0.9600 . ?
C13A H13G 0.9600 . ?
C13A H13H 0.9600 . ?
C13A H13I 0.9600 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C15C H15G 0.9700 . ?
C15C H15H 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C11C H11J 0.9600 . ?
C11C H11K 0.9600 . ?
C11C H11L 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C6C H6CA 0.9600 . ?
C6C H6CB 0.9600 . ?
C6C H6CC 0.9600 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C14A H14G 0.9600 . ?
C14A H14H 0.9600 . ?
C14A H14I 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C9C H9CA 0.9700 . ?
C9C H9CB 0.9700 . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C11A H11G 0.9600 . ?
C11A H11H 0.9600 . ?
C11A H11I 0.9600 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C18A H18G 0.9600 . ?
C18A H18H 0.9600 . ?
C18A H18I 0.9600 . ?
C15A C16A 1.464(19) . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?

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
P3 Mn1 P4 81.92(15) . . ?
P3 Mn1 P6 93.46(15) . . ?
P4 Mn1 P6 164.80(18) . . ?
P3 Mn1 P5 161.20(16) . . ?
P4 Mn1 P5 94.23(16) . . ?
P6 Mn1 P5 85.49(15) . . ?
P3 Mn1 P1 100.21(15) . . ?
P4 Mn1 P1 96.79(15) . . ?
P6 Mn1 P1 98.27(16) . . ?
P5 Mn1 P1 98.51(16) . . ?
P3 Mn1 H1 97(5) . . ?
P4 Mn1 H1 78(4) . . ?
P6 Mn1 H1 88(4) . . ?
P5 Mn1 H1 64(5) . . ?
P1 Mn1 H1 161(4) . . ?
P3B Mn1B P6B 94.14(17) . . ?
P3B Mn1B P4B 85.20(17) . . ?
P6B Mn1B P4B 167.28(18) . . ?
P3B Mn1B P5B 159.93(19) . . ?
P6B Mn1B P5B 81.92(16) . . ?
P4B Mn1B P5B 94.36(17) . . ?
P3B Mn1B P1B 98.89(17) . . ?
P6B Mn1B P1B 96.93(17) . . ?
P4B Mn1B P1B 95.72(16) . . ?
P5B Mn1B P1B 101.11(17) . . ?
P3B Mn1B H1B 75(4) . . ?
P6B Mn1B H1B 96(4) . . ?
P4B Mn1B H1B 71(4) . . ?
P5B Mn1B H1B 86(4) . . ?
P1B Mn1B H1B 166(4) . . ?
P6C Mn1C P5C 85.49(16) . . ?
P6C Mn1C P4C 162.67(18) . . ?
P5C Mn1C P4C 93.20(17) . . ?
P6C Mn1C P3C 93.92(17) . . ?
P5C Mn1C P3C 163.30(19) . . ?
P4C Mn1C P3C 82.41(16) . . ?
P6C Mn1C P1C 98.57(16) . . ?
P5C Mn1C P1C 96.04(17) . . ?
P4C Mn1C P1C 98.75(16) . . ?
P3C Mn1C P1C 100.54(17) . . ?
P3A Mn1A P6A 92.99(18) . . ?
P3A Mn1A P5A 164.09(19) . . ?
P6A Mn1A P5A 86.45(18) . . ?
P3A Mn1A P4A 82.33(17) . . ?
P6A Mn1A P4A 162.07(19) . . ?
P5A Mn1A P4A 93.34(18) . . ?
P3A Mn1A P1A 98.86(17) . . ?
P6A Mn1A P1A 97.83(17) . . ?
P5A Mn1A P1A 96.97(17) . . ?
P4A Mn1A P1A 99.99(17) . . ?
P3A Mn1A H1A 87(4) . . ?
P6A Mn1A H1A 85(4) . . ?
P5A Mn1A H1A 77(4) . . ?
P4A Mn1A H1A 78(4) . . ?
P1A Mn1A H1A 173(4) . . ?
C14B P5B C13B 95.4(6) . . ?
C14B P5B C15B 99.7(6) . . ?
C13B P5B C15B 100.1(6) . . ?
C14B P5B Mn1B 128.4(5) . . ?
C13B P5B Mn1B 116.8(5) . . ?
C15B P5B Mn1B 111.7(4) . . ?
C8 P3 C7 95.9(6) . . ?
C8 P3 C9 99.3(5) . . ?
C7 P3 C9 99.7(6) . . ?
C8 P3 Mn1 127.1(5) . . ?
C7 P3 Mn1 117.4(4) . . ?
C9 P3 Mn1 112.7(4) . . ?
C2C P1C C1C 95.6(6) . . ?
C2C P1C C3C 99.3(6) . . ?
C1C P1C C3C 96.4(6) . . ?
C2C P1C Mn1C 119.2(4) . . ?
C1C P1C Mn1C 122.5(5) . . ?
C3C P1C Mn1C 118.6(5) . . ?
C10 P4 C12 100.3(6) . . ?
C10 P4 C11 100.3(6) . . ?
C12 P4 C11 96.9(6) . . ?
C10 P4 Mn1 109.8(4) . . ?
C12 P4 Mn1 117.4(4) . . ?
C11 P4 Mn1 127.9(5) . . ?
C17C P6C C18C 98.0(6) . . ?
C17C P6C C16C 99.6(6) . . ?
C18C P6C C16C 99.5(6) . . ?
C17C P6C Mn1C 126.6(5) . . ?
C18C P6C Mn1C 117.5(5) . . ?
C16C P6C Mn1C 111.1(4) . . ?
C3 P1 C2 97.6(6) . . ?
C3 P1 C1 99.1(5) . . ?
C2 P1 C1 94.4(6) . . ?
C3 P1 Mn1 117.4(4) . . ?
C2 P1 Mn1 122.8(4) . . ?
C1 P1 Mn1 120.3(4) . . ?
C13 P5 C15 99.3(6) . . ?
C13 P5 C14 96.9(6) . . ?
C15 P5 C14 100.9(6) . . ?
C13 P5 Mn1 120.4(4) . . ?
C15 P5 Mn1 110.6(4) . . ?
C14 P5 Mn1 124.5(4) . . ?
C14C P5C C15C 101.9(6) . . ?
C14C P5C C13C 95.8(6) . . ?
C15C P5C C13C 99.2(6) . . ?
C14C P5C Mn1C 125.4(5) . . ?
C15C P5C Mn1C 111.1(4) . . ?
C13C P5C Mn1C 119.2(4) . . ?
C12B P4B C11B 97.4(6) . . ?
C12B P4B C10B 99.0(6) . . ?
C11B P4B C10B 101.8(5) . . ?
C12B P4B Mn1B 118.8(4) . . ?
C11B P4B Mn1B 125.6(4) . . ?
C10B P4B Mn1B 110.0(4) . . ?
C17 P6 C18 95.8(6) . . ?
C17 P6 C16 97.9(6) . . ?
C18 P6 C16 100.7(6) . . ?
C17 P6 Mn1 119.2(5) . . ?
C18 P6 Mn1 127.6(4) . . ?
C16 P6 Mn1 110.6(4) . . ?
C7C P3C C8C 95.2(6) . . ?
C7C P3C C9C 99.5(6) . . ?
C8C P3C C9C 99.8(6) . . ?
C7C P3C Mn1C 119.1(5) . . ?
C8C P3C Mn1C 125.7(4) . . ?
C9C P3C Mn1C 112.9(4) . . ?
C2A P1A C1A 95.5(6) . . ?
C2A P1A C3A 99.8(6) . . ?
C1A P1A C3A 96.0(6) . . ?
C2A P1A Mn1A 119.8(4) . . ?
C1A P1A Mn1A 122.2(5) . . ?
C3A P1A Mn1A 118.1(4) . . ?
C8A P3A C9A 99.0(6) . . ?
C8A P3A C7A 96.2(6) . . ?
C9A P3A C7A 101.4(6) . . ?
C8A P3A Mn1A 119.3(4) . . ?
C9A P3A Mn1A 111.1(4) . . ?
C7A P3A Mn1A 125.5(4) . . ?
C11C P4C C10C 99.4(6) . . ?
C11C P4C C12C 96.6(6) . . ?
C10C P4C C12C 100.5(6) . . ?
C11C P4C Mn1C 117.3(5) . . ?
C10C P4C Mn1C 109.6(4) . . ?
C12C P4C Mn1C 128.8(5) . . ?
C18B P6B C17B 96.4(6) . . ?
C18B P6B C16B 100.6(6) . . ?
C17B P6B C16B 99.0(5) . . ?
C18B P6B Mn1B 127.8(4) . . ?
C17B P6B Mn1B 118.7(4) . . ?
C16B P6B Mn1B 109.7(4) . . ?
C5 P2 C4 98.8(6) . . ?
C5 P2 C6 98.1(6) . . ?
C4 P2 C6 99.8(6) . . ?
C7B P3B C8B 97.5(6) . . ?
C7B P3B C9B 99.3(7) . . ?
C8B P3B C9B 99.4(6) . . ?
C7B P3B Mn1B 119.5(5) . . ?
C8B P3B Mn1B 125.2(5) . . ?
C9B P3B Mn1B 111.4(4) . . ?
C6C P2C C4C 100.3(6) . . ?
C6C P2C C5C 99.2(6) . . ?
C4C P2C C5C 99.6(6) . . ?
C11A P4A C12A 96.7(7) . . ?
C11A P4A C10A 99.8(7) . . ?
C12A P4A C10A 99.4(6) . . ?
C11A P4A Mn1A 127.6(5) . . ?
C12A P4A Mn1A 117.7(5) . . ?
C10A P4A Mn1A 110.9(5) . . ?
C1B P1B C3B 98.2(6) . . ?
C1B P1B C2B 94.9(5) . . ?
C3B P1B C2B 97.4(6) . . ?
C1B P1B Mn1B 121.8(4) . . ?
C3B P1B Mn1B 117.2(4) . . ?
C2B P1B Mn1B 121.8(4) . . ?
C14A P5A C13A 95.4(6) . . ?
C14A P5A C15A 101.4(8) . . ?
C13A P5A C15A 100.2(7) . . ?
C14A P5A Mn1A 126.9(5) . . ?
C13A P5A Mn1A 119.3(5) . . ?
C15A P5A Mn1A 109.4(5) . . ?
C18A P6A C16A 94.9(8) . . ?
C18A P6A C17A 96.6(7) . . ?
C16A P6A C17A 100.6(8) . . ?
C18A P6A Mn1A 128.8(6) . . ?
C16A P6A Mn1A 111.5(6) . . ?
C17A P6A Mn1A 118.9(5) . . ?
C4A P2A C6A 99.5(7) . . ?
C4A P2A C5A 100.8(6) . . ?
C6A P2A C5A 98.7(7) . . ?
C5B P2B C6B 99.5(6) . . ?
C5B P2B C4B 99.6(6) . . ?
C6B P2B C4B 98.3(6) . . ?
C3C C4C P2C 114.8(9) . . ?
C3C C4C H4CA 108.6 . . ?
P2C C4C H4CA 108.6 . . ?
C3C C4C H4CB 108.6 . . ?
P2C C4C H4CB 108.6 . . ?
H4CA C4C H4CB 107.5 . . ?
C4C C3C P1C 122.1(9) . . ?
C4C C3C H3CA 106.8 . . ?
P1C C3C H3CA 106.8 . . ?
C4C C3C H3CB 106.8 . . ?
P1C C3C H3CB 106.8 . . ?
H3CA C3C H3CB 106.7 . . ?
C4 C3 P1 122.3(9) . . ?
C4 C3 H3A 106.7 . . ?
P1 C3 H3A 106.7 . . ?
C4 C3 H3B 106.7 . . ?
P1 C3 H3B 106.7 . . ?
H3A C3 H3B 106.6 . . ?
C15 C16 P6 106.8(9) . . ?
C15 C16 H16A 110.4 . . ?
P6 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
P6 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
P1C C2C H2CA 109.5 . . ?
P1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
P1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C4A C3A P1A 123.5(10) . . ?
C4A C3A H3AA 106.5 . . ?
P1A C3A H3AA 106.5 . . ?
C4A C3A H3AB 106.5 . . ?
P1A C3A H3AB 106.5 . . ?
H3AA C3A H3AB 106.5 . . ?
C3A C4A P2A 114.7(10) . . ?
C3A C4A H4AA 108.6 . . ?
P2A C4A H4AA 108.6 . . ?
C3A C4A H4AB 108.6 . . ?
P2A C4A H4AB 108.6 . . ?
H4AA C4A H4AB 107.6 . . ?
C3 C4 P2 113.9(9) . . ?
C3 C4 H4A 108.8 . . ?
P2 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
P2 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
P4B C11B H11D 109.5 . . ?
P4B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
P4B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C4B C3B P1B 126.6(9) . . ?
C4B C3B H3BA 105.7 . . ?
P1B C3B H3BA 105.7 . . ?
C4B C3B H3BB 105.7 . . ?
P1B C3B H3BB 105.7 . . ?
H3BA C3B H3BB 106.1 . . ?
P1C C1C H1CA 109.5 . . ?
P1C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
P1C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
P1A C1A H1AA 109.5 . . ?
P1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
P1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 P5 111.6(8) . . ?
C16 C15 H15A 109.3 . . ?
P5 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
P5 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
P3A C7A H7AA 109.5 . . ?
P3A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
P3A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
P5 C14 H14A 109.5 . . ?
P5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P5C C14C H14J 109.5 . . ?
P5C C14C H14K 109.5 . . ?
H14J C14C H14K 109.5 . . ?
P5C C14C H14L 109.5 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
C10 C9 P3 109.6(8) . . ?
C10 C9 H9A 109.7 . . ?
P3 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
P3 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C15C C16C P6C 107.6(8) . . ?
C15C C16C H16G 110.2 . . ?
P6C C16C H16G 110.2 . . ?
C15C C16C H16H 110.2 . . ?
P6C C16C H16H 110.2 . . ?
H16G C16C H16H 108.5 . . ?
C15B C16B P6B 109.6(9) . . ?
C15B C16B H16C 109.7 . . ?
P6B C16B H16C 109.7 . . ?
C15B C16B H16D 109.7 . . ?
P6B C16B H16D 109.7 . . ?
H16C C16B H16D 108.2 . . ?
P6 C17 H17A 109.5 . . ?
P6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
P6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1A C2A H2AA 109.5 . . ?
P1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
P1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3B C4B P2B 111.3(9) . . ?
C3B C4B H4BA 109.4 . . ?
P2B C4B H4BA 109.4 . . ?
C3B C4B H4BB 109.4 . . ?
P2B C4B H4BB 109.4 . . ?
H4BA C4B H4BB 108.0 . . ?
P6B C17B H17D 109.5 . . ?
P6B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
P6B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C9C C10C P4C 108.4(9) . . ?
C9C C10C H10G 110.0 . . ?
P4C C10C H10G 110.0 . . ?
C9C C10C H10H 110.0 . . ?
P4C C10C H10H 110.0 . . ?
H10G C10C H10H 108.4 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16B C15B P5B 111.7(9) . . ?
C16B C15B H15C 109.3 . . ?
P5B C15B H15C 109.3 . . ?
C16B C15B H15D 109.3 . . ?
P5B C15B H15D 109.3 . . ?
H15C C15B H15D 108.0 . . ?
P2C C5C H5CA 109.5 . . ?
P2C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
P2C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
P5C C13C H13J 109.5 . . ?
P5C C13C H13K 109.5 . . ?
H13J C13C H13K 109.5 . . ?
P5C C13C H13L 109.5 . . ?
H13J C13C H13L 109.5 . . ?
H13K C13C H13L 109.5 . . ?
P4B C12B H12D 109.5 . . ?
P4B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
P4B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P5B C13B H13D 109.5 . . ?
P5B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
P5B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
P3C C7C H7CA 109.5 . . ?
P3C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
P3C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
P6 C18 H18A 109.5 . . ?
P6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C10 P4 110.7(8) . . ?
C9 C10 H10A 109.5 . . ?
P4 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
P4 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
P6A C17A H17G 109.5 . . ?
P6A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
P6A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
P6C C17C H17J 109.5 . . ?
P6C C17C H17K 109.5 . . ?
H17J C17C H17K 109.5 . . ?
P6C C17C H17L 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17K C17C H17L 109.5 . . ?
P6C C18C H18J 109.5 . . ?
P6C C18C H18K 109.5 . . ?
H18J C18C H18K 109.5 . . ?
P6C C18C H18L 109.5 . . ?
H18J C18C H18L 109.5 . . ?
H18K C18C H18L 109.5 . . ?
C9B C10B P4B 108.8(8) . . ?
C9B C10B H10C 109.9 . . ?
P4B C10B H10C 109.9 . . ?
C9B C10B H10D 109.9 . . ?
P4B C10B H10D 109.9 . . ?
H10C C10B H10D 108.3 . . ?
P4A C12A H12G 109.5 . . ?
P4A C12A H12H 109.5 . . ?
H12G C12A H12H 109.5 . . ?
P4A C12A H12I 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
P6B C18B H18D 109.5 . . ?
P6B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
P6B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
P3A C8A H8AA 109.5 . . ?
P3A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
P3A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
P4C C12C H12J 109.5 . . ?
P4C C12C H12K 109.5 . . ?
H12J C12C H12K 109.5 . . ?
P4C C12C H12L 109.5 . . ?
H12J C12C H12L 109.5 . . ?
H12K C12C H12L 109.5 . . ?
P5 C13 H13A 109.5 . . ?
P5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3B C8B H8BA 109.5 . . ?
P3B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
P3B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
P5B C14B H14D 109.5 . . ?
P5B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
P5B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C9A C10A P4A 111.2(9) . . ?
C9A C10A H10E 109.4 . . ?
P4A C10A H10E 109.4 . . ?
C9A C10A H10F 109.4 . . ?
P4A C10A H10F 109.4 . . ?
H10E C10A H10F 108.0 . . ?
P1 C1 H0AA 109.5 . . ?
P1 C1 H0BA 109.5 . . ?
H0AA C1 H0BA 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H0AA C1 H1C 109.5 . . ?
H0BA C1 H1C 109.5 . . ?
P5A C13A H13G 109.5 . . ?
P5A C13A H13H 109.5 . . ?
H13G C13A H13H 109.5 . . ?
P5A C13A H13I 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
C10B C9B P3B 110.9(10) . . ?
C10B C9B H9BA 109.5 . . ?
P3B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
P3B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 108.0 . . ?
P3C C8C H8CA 109.5 . . ?
P3C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
P3C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C16C C15C P5C 110.8(8) . . ?
C16C C15C H15G 109.5 . . ?
P5C C15C H15G 109.5 . . ?
C16C C15C H15H 109.5 . . ?
P5C C15C H15H 109.5 . . ?
H15G C15C H15H 108.1 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2A C5A H5AA 109.5 . . ?
P2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
P2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
P4C C11C H11J 109.5 . . ?
P4C C11C H11K 109.5 . . ?
H11J C11C H11K 109.5 . . ?
P4C C11C H11L 109.5 . . ?
H11J C11C H11L 109.5 . . ?
H11K C11C H11L 109.5 . . ?
P2A C6A H6AA 109.5 . . ?
P2A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
P2A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
P2C C6C H6CA 109.5 . . ?
P2C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
P2C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C10A C9A P3A 110.9(9) . . ?
C10A C9A H9AA 109.4 . . ?
P3A C9A H9AA 109.4 . . ?
C10A C9A H9AB 109.4 . . ?
P3A C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
P3B C7B H7BA 109.5 . . ?
P3B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
P3B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P5A C14A H14G 109.5 . . ?
P5A C14A H14H 109.5 . . ?
H14G C14A H14H 109.5 . . ?
P5A C14A H14I 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 109.5 . . ?
P1B C1B H1BA 109.5 . . ?
P1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
P1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C10C C9C P3C 109.9(8) . . ?
C10C C9C H9CA 109.7 . . ?
P3C C9C H9CA 109.7 . . ?
C10C C9C H9CB 109.7 . . ?
P3C C9C H9CB 109.7 . . ?
H9CA C9C H9CB 108.2 . . ?
P1B C2B H2BA 109.5 . . ?
P1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
P1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
P4A C11A H11G 109.5 . . ?
P4A C11A H11H 109.5 . . ?
H11G C11A H11H 109.5 . . ?
P4A C11A H11I 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
P2B C5B H5BA 109.5 . . ?
P2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
P2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
P2B C6B H6BA 109.5 . . ?
P2B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
P2B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
P6A C18A H18G 109.5 . . ?
P6A C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
P6A C18A H18I 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C16A C15A P5A 115.2(11) . . ?
C16A C15A H15E 108.5 . . ?
P5A C15A H15E 108.5 . . ?
C16A C15A H15F 108.5 . . ?
P5A C15A H15F 108.5 . . ?
H15E C15A H15F 107.5 . . ?
C15A C16A P6A 110.5(11) . . ?
C15A C16A H16E 109.6 . . ?
P6A C16A H16E 109.6 . . ?
C15A C16A H16F 109.6 . . ?
P6A C16A H16F 109.6 . . ?
H16E C16A H16F 108.1 . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.085

_shelxl_version_number           2014/4


# start Validation Reply Form
_vrf_RINTA01_MnHdmpe3_trans      
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Addition of the necessary weak data for refining the model on the
true cell resulted in poor overall data averaging (bond error) statistics.
;
_vrf_PLAT026_MnHdmpe3_trans      
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 27% Check
RESPONSE: Addition of the necessary weak data for refining the model on the
true cell resulted in poor overall data averaging (bond error) statistics.
;
_vrf_PLAT020_MnHdmpe3_trans      
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.240 Report
RESPONSE: Addition of the necessary weak data for refining the model on the
true cell resulted in poor overall data averaging (bond error) statistics.
;
_vrf_PLAT341_MnHdmpe3_trans      
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.018 Ang.
RESPONSE: Reflections very weak beyond 0.83 angstroms
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MnH_BMes2
_database_code_depnum_ccdc_archive 'CCDC 2002780'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_audit_creation_date             2019-04-06
_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         'C30 H56 B Mn P4'
_chemical_formula_sum            'C30 H56 B Mn P4'
_chemical_formula_weight         606.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.068(3)
_cell_length_b                   12.286(3)
_cell_length_c                   13.967(3)
_cell_angle_alpha                90.611(4)
_cell_angle_beta                 101.870(5)
_cell_angle_gamma                104.056(5)
_cell_volume                     1636.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 55303 reflections, Rint = 0.0528
 (22620 with I > 3sig(I), Rint = 0.0322)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   0.745686
_exptl_transmission_factor_min   0.643564
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         1.493
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5865
_reflns_number_total             7863
_reflns_special_details          
;
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+1.5622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5778(12)
 0.4222(12)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C27(H27A,H27B), C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.49071(4) 0.25077(4) 0.25080(4) 0.01129(9) Uani 1 1 d . . . . .
H1 H 0.370(4) 0.262(3) 0.316(2) 0.020(9) Uiso 1 1 d . . . . .
H2 H 0.323(4) 0.234(3) 0.183(2) 0.028(10) Uiso 1 1 d . . . . .
P1 P 0.56478(9) 0.44091(6) 0.26752(6) 0.01439(17) Uani 1 1 d . . . . .
P2 P 0.67004(9) 0.26248(7) 0.37595(6) 0.01571(18) Uani 1 1 d . . . . .
P3 P 0.45003(9) 0.06111(6) 0.23270(6) 0.01453(17) Uani 1 1 d . . . . .
P4 P 0.60334(9) 0.24390(7) 0.13112(6) 0.01440(17) Uani 1 1 d . . . . .
C1 C 0.1465(3) 0.1324(2) 0.2607(2) 0.0151(6) Uani 1 1 d . . . . .
C2 C 0.1465(3) 0.0748(2) 0.3479(2) 0.0169(7) Uani 1 1 d . . . . .
C3 C 0.0401(4) -0.0210(3) 0.3529(3) 0.0210(8) Uani 1 1 d . . . . .
H3 H 0.042643 -0.056478 0.413094 0.025 Uiso 1 1 calc R . . . .
C4 C -0.0682(3) -0.0662(3) 0.2744(3) 0.0217(7) Uani 1 1 d . . . . .
C5 C -0.0686(3) -0.0117(3) 0.1874(2) 0.0183(7) Uani 1 1 d . . . . .
H5 H -0.140861 -0.041215 0.131568 0.022 Uiso 1 1 calc R . . . .
C6 C 0.0346(3) 0.0852(3) 0.1802(2) 0.0160(6) Uani 1 1 d . . . . .
C7 C 0.2568(4) 0.1099(3) 0.4418(2) 0.0241(8) Uani 1 1 d . . . . .
H7A H 0.341260 0.159660 0.427166 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.279907 0.043053 0.471368 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.220530 0.149825 0.487718 0.036 Uiso 1 1 calc GR . . . .
C8 C -0.1820(4) -0.1688(3) 0.2822(3) 0.0313(8) Uani 1 1 d . . . . .
H8A H -0.257639 -0.145896 0.304847 0.047 Uiso 1 1 calc GR . . . .
H8B H -0.143386 -0.217910 0.329055 0.047 Uiso 1 1 calc GR . . . .
H8C H -0.219115 -0.209526 0.217790 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.0251(3) 0.1363(3) 0.0822(2) 0.0186(7) Uani 1 1 d . . . . .
H9A H -0.050352 0.087017 0.033618 0.028 Uiso 1 1 calc GR . . . .
H9B H 0.114272 0.144958 0.061596 0.028 Uiso 1 1 calc GR . . . .
H9C H 0.005330 0.210085 0.087716 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.2023(3) 0.3582(2) 0.2326(2) 0.0154(6) Uani 1 1 d . . . . .
C11 C 0.1917(3) 0.4176(3) 0.1463(2) 0.0168(7) Uani 1 1 d . . . . .
C12 C 0.1445(4) 0.5166(3) 0.1421(2) 0.0216(7) Uani 1 1 d . . . . .
H12 H 0.138050 0.554063 0.082854 0.026 Uiso 1 1 calc R . . . .
C13 C 0.1074(3) 0.5612(3) 0.2205(2) 0.0213(7) Uani 1 1 d . . . . .
C14 C 0.1145(3) 0.5022(3) 0.3049(2) 0.0193(7) Uani 1 1 d . . . . .
H14 H 0.087744 0.529997 0.359858 0.023 Uiso 1 1 calc R . . . .
C15 C 0.1592(3) 0.4042(3) 0.3112(2) 0.0163(6) Uani 1 1 d . . . . .
C16 C 0.2280(4) 0.3820(3) 0.0525(2) 0.0217(7) Uani 1 1 d . . . . .
H16A H 0.290587 0.331703 0.067412 0.033 Uiso 1 1 calc GR . . . .
H16B H 0.274840 0.448657 0.023163 0.033 Uiso 1 1 calc GR . . . .
H16C H 0.141909 0.342608 0.006325 0.033 Uiso 1 1 calc GR . . . .
C17 C 0.0585(4) 0.6689(3) 0.2147(3) 0.0334(9) Uani 1 1 d . . . . .
H17A H -0.044221 0.650510 0.197845 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.095753 0.714016 0.164233 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.092248 0.711864 0.278241 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.1697(3) 0.3500(3) 0.4081(2) 0.0189(7) Uani 1 1 d . . . . .
H18A H 0.112090 0.272413 0.398136 0.028 Uiso 1 1 calc GR . . . .
H18B H 0.136245 0.392351 0.453918 0.028 Uiso 1 1 calc GR . . . .
H18C H 0.267627 0.350126 0.435117 0.028 Uiso 1 1 calc GR . . . .
C19 C 0.5573(4) 0.5368(3) 0.1682(2) 0.0227(8) Uani 1 1 d . . . . .
H19A H 0.591322 0.508779 0.114326 0.034 Uiso 1 1 calc GR . . . .
H19B H 0.616384 0.611730 0.192612 0.034 Uiso 1 1 calc GR . . . .
H19C H 0.460299 0.541347 0.144589 0.034 Uiso 1 1 calc GR . . . .
C20 C 0.5063(4) 0.5207(3) 0.3556(3) 0.0243(8) Uani 1 1 d . . . . .
H20A H 0.411165 0.527315 0.327591 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.569948 0.595922 0.369835 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.506425 0.481478 0.416320 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.7547(3) 0.4825(3) 0.3226(2) 0.0176(7) Uani 1 1 d . . . . .
H21A H 0.809123 0.473328 0.272929 0.021 Uiso 1 1 calc R . . . .
H21B H 0.782963 0.562306 0.347607 0.021 Uiso 1 1 calc R . . . .
C22 C 0.7826(4) 0.4076(3) 0.4060(3) 0.0284(8) Uani 1 1 d . . . . .
H22A H 0.764267 0.439228 0.466035 0.034 Uiso 1 1 calc R . . . .
H22B H 0.882432 0.405584 0.419239 0.034 Uiso 1 1 calc R . . . .
C23 C 0.8050(4) 0.1834(3) 0.3858(3) 0.0286(8) Uani 1 1 d . . . . .
H23A H 0.762589 0.103541 0.390894 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.878768 0.211872 0.444399 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.845668 0.192616 0.327531 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.6285(4) 0.2350(3) 0.4968(2) 0.0328(9) Uani 1 1 d . . . . .
H24A H 0.569070 0.283176 0.510493 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.715473 0.251357 0.547114 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.578633 0.155958 0.497188 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.4353(4) -0.0394(3) 0.3287(2) 0.0243(8) Uani 1 1 d . . . . .
H25A H 0.509522 -0.010326 0.386853 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.445001 -0.111640 0.304594 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.343601 -0.049723 0.345769 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.3005(3) -0.0170(3) 0.1376(2) 0.0208(7) Uani 1 1 d . . . . .
H26A H 0.213307 -0.023475 0.160446 0.031 Uiso 1 1 calc GR . . . .
H26B H 0.312184 -0.092315 0.124648 0.031 Uiso 1 1 calc GR . . . .
H26C H 0.296577 0.023182 0.077307 0.031 Uiso 1 1 calc GR . . . .
C27 C 0.5930(4) 0.0244(3) 0.1855(2) 0.0182(7) Uani 1 1 d . . . . .
H27A H 0.675604 0.030862 0.239827 0.022 Uiso 1 1 calc R . . . .
H27B H 0.562252 -0.054386 0.157640 0.022 Uiso 1 1 calc R . . . .
C28 C 0.6328(4) 0.1028(3) 0.1068(3) 0.0263(8) Uani 1 1 d . . . . .
H28A H 0.575801 0.070068 0.041889 0.032 Uiso 1 1 calc R . . . .
H28B H 0.732751 0.110929 0.105670 0.032 Uiso 1 1 calc R . . . .
C29 C 0.7771(4) 0.3314(3) 0.1226(2) 0.0233(7) Uani 1 1 d . . . . .
H29A H 0.774039 0.410452 0.120073 0.035 Uiso 1 1 calc GR . . . .
H29B H 0.802517 0.307565 0.063128 0.035 Uiso 1 1 calc GR . . . .
H29C H 0.847166 0.322675 0.180206 0.035 Uiso 1 1 calc GR . . . .
C30 C 0.5101(4) 0.2639(3) 0.0073(2) 0.0272(8) Uani 1 1 d . . . . .
H30A H 0.416774 0.211711 -0.007233 0.041 Uiso 1 1 calc GR . . . .
H30B H 0.563107 0.249195 -0.040774 0.041 Uiso 1 1 calc GR . . . .
H30C H 0.500609 0.341348 0.003969 0.041 Uiso 1 1 calc GR . . . .
B1 B 0.2656(3) 0.2464(4) 0.2475(3) 0.0136(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 H1 1.69(3) . ?
Mn01 H2 1.72(4) . ?
Mn01 P1 2.2668(11) . ?
Mn01 P2 2.2150(10) . ?
Mn01 P3 2.2678(11) . ?
Mn01 P4 2.2159(10) . ?
Mn01 B1 2.245(3) . ?
P1 C19 1.831(3) . ?
P1 C20 1.837(3) . ?
P1 C21 1.850(3) . ?
P2 C22 1.857(3) . ?
P2 C23 1.838(4) . ?
P2 C24 1.836(3) . ?
P3 C25 1.836(3) . ?
P3 C26 1.844(3) . ?
P3 C27 1.847(3) . ?
P4 C28 1.868(3) . ?
P4 C29 1.846(3) . ?
P4 C30 1.840(3) . ?
C1 C2 1.415(4) . ?
C1 C6 1.420(4) . ?
C1 B1 1.648(5) . ?
C2 C3 1.399(4) . ?
C2 C7 1.515(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 C5 1.393(5) . ?
C4 C8 1.506(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C9 1.506(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.414(4) . ?
C10 C15 1.419(4) . ?
C10 B1 1.647(5) . ?
C11 C12 1.406(4) . ?
C11 C16 1.518(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(5) . ?
C13 C14 1.389(5) . ?
C13 C17 1.517(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 C18 1.510(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 H1 1.24(3) . ?
B1 H2 1.20(4) . ?

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
H1 Mn01 H2 64.9(13) . . ?
P1 Mn01 H1 87.2(11) . . ?
P1 Mn01 H2 100.5(11) . . ?
P1 Mn01 P3 171.42(3) . . ?
P2 Mn01 H1 97.8(11) . . ?
P2 Mn01 H2 162.0(12) . . ?
P2 Mn01 P1 82.66(3) . . ?
P2 Mn01 P3 92.23(3) . . ?
P2 Mn01 P4 97.87(3) . . ?
P2 Mn01 B1 130.72(11) . . ?
P3 Mn01 H1 100.4(11) . . ?
P3 Mn01 H2 86.5(11) . . ?
P4 Mn01 H1 164.0(11) . . ?
P4 Mn01 H2 99.7(12) . . ?
P4 Mn01 P1 91.44(3) . . ?
P4 Mn01 P3 82.40(3) . . ?
P4 Mn01 B1 131.41(11) . . ?
B1 Mn01 H1 33.1(11) . . ?
B1 Mn01 H2 31.8(12) . . ?
B1 Mn01 P1 94.66(12) . . ?
B1 Mn01 P3 93.90(12) . . ?
C19 P1 Mn01 126.18(11) . . ?
C19 P1 C20 98.03(17) . . ?
C19 P1 C21 100.06(16) . . ?
C20 P1 Mn01 120.31(12) . . ?
C20 P1 C21 97.88(15) . . ?
C21 P1 Mn01 109.39(10) . . ?
C22 P2 Mn01 113.17(11) . . ?
C23 P2 Mn01 126.34(12) . . ?
C23 P2 C22 100.18(17) . . ?
C24 P2 Mn01 116.83(13) . . ?
C24 P2 C22 98.12(17) . . ?
C24 P2 C23 97.45(18) . . ?
C25 P3 Mn01 127.37(12) . . ?
C25 P3 C26 98.27(16) . . ?
C25 P3 C27 99.22(16) . . ?
C26 P3 Mn01 118.83(11) . . ?
C26 P3 C27 98.65(15) . . ?
C27 P3 Mn01 109.54(11) . . ?
C28 P4 Mn01 114.00(11) . . ?
C29 P4 Mn01 127.32(11) . . ?
C29 P4 C28 98.58(16) . . ?
C30 P4 Mn01 116.22(12) . . ?
C30 P4 C28 98.74(16) . . ?
C30 P4 C29 97.00(17) . . ?
C2 C1 C6 115.7(3) . . ?
C2 C1 B1 124.7(3) . . ?
C6 C1 B1 119.5(3) . . ?
C1 C2 C7 124.4(3) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C7 114.7(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C8 121.8(3) . . ?
C5 C4 C8 121.3(3) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C9 121.0(3) . . ?
C5 C6 C1 121.7(3) . . ?
C5 C6 C9 117.3(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 115.3(3) . . ?
C11 C10 B1 124.7(3) . . ?
C15 C10 B1 119.9(3) . . ?
C10 C11 C16 124.3(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 C16 114.7(3) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 116.9(3) . . ?
C12 C13 C17 121.7(3) . . ?
C14 C13 C17 121.4(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C18 120.1(3) . . ?
C14 C15 C10 122.3(3) . . ?
C14 C15 C18 117.5(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 110.2 . . ?
P1 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 P1 107.8(2) . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
P2 C22 H22A 109.4 . . ?
P2 C22 H22B 109.4 . . ?
C21 C22 P2 111.2(2) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C25 H25A 109.5 . . ?
P3 C25 H25B 109.5 . . ?
P3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P3 C26 H26A 109.5 . . ?
P3 C26 H26B 109.5 . . ?
P3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 C27 H27A 109.7 . . ?
P3 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 P3 109.9(2) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
P4 C28 H28A 109.5 . . ?
P4 C28 H28B 109.5 . . ?
C27 C28 P4 110.6(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
P4 C29 H29A 109.5 . . ?
P4 C29 H29B 109.5 . . ?
P4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P4 C30 H30A 109.5 . . ?
P4 C30 H30B 109.5 . . ?
P4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Mn01 B1 H1 47.8(15) . . ?
Mn01 B1 H2 49.2(17) . . ?
H1 B1 H2 97.1(19) . . ?
C1 B1 Mn01 124.1(2) . . ?
C1 B1 H1 111.0(15) . . ?
C1 B1 H2 112.6(16) . . ?
C10 B1 Mn01 123.2(2) . . ?
C10 B1 H1 112.2(15) . . ?
C10 B1 H2 110.2(17) . . ?
C10 B1 C1 112.7(2) . . ?

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
Mn01 P1 C21 C22 -43.8(2) . . . . ?
Mn01 P2 C22 C21 -16.2(3) . . . . ?
Mn01 P3 C27 C28 -41.3(2) . . . . ?
Mn01 P4 C28 C27 -8.9(3) . . . . ?
P1 C21 C22 P2 36.5(3) . . . . ?
P3 C27 C28 P4 30.6(3) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C1 C6 C9 -178.0(3) . . . . ?
C2 C1 B1 Mn01 66.8(4) . . . . ?
C2 C1 B1 C10 -112.7(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C8 -179.4(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C9 179.1(3) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C6 C1 C2 C7 179.3(3) . . . . ?
C6 C1 B1 Mn01 -112.7(3) . . . . ?
C6 C1 B1 C10 67.8(4) . . . . ?
C7 C2 C3 C4 -179.2(3) . . . . ?
C8 C4 C5 C6 178.3(3) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C10 C15 C14 -2.0(4) . . . . ?
C11 C10 C15 C18 -178.3(3) . . . . ?
C11 C10 B1 Mn01 65.8(4) . . . . ?
C11 C10 B1 C1 -114.7(3) . . . . ?
C11 C12 C13 C14 -1.8(5) . . . . ?
C11 C12 C13 C17 179.2(3) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C13 C14 C15 C10 0.7(5) . . . . ?
C13 C14 C15 C18 177.0(3) . . . . ?
C15 C10 C11 C12 1.5(4) . . . . ?
C15 C10 C11 C16 -178.3(3) . . . . ?
C15 C10 B1 Mn01 -111.5(3) . . . . ?
C15 C10 B1 C1 68.0(4) . . . . ?
C16 C11 C12 C13 -179.8(3) . . . . ?
C17 C13 C14 C15 -179.8(3) . . . . ?
C19 P1 C21 C22 -178.0(2) . . . . ?
C20 P1 C21 C22 82.3(3) . . . . ?
C23 P2 C22 C21 120.8(3) . . . . ?
C24 P2 C22 C21 -140.0(3) . . . . ?
C25 P3 C27 C28 -176.5(2) . . . . ?
C26 P3 C27 C28 83.6(2) . . . . ?
C29 P4 C28 C27 128.7(3) . . . . ?
C30 P4 C28 C27 -132.8(3) . . . . ?
B1 C1 C2 C3 179.3(3) . . . . ?
B1 C1 C2 C7 -0.2(5) . . . . ?
B1 C1 C6 C5 179.6(3) . . . . ?
B1 C1 C6 C9 1.5(4) . . . . ?
B1 C10 C11 C12 -175.9(3) . . . . ?
B1 C10 C11 C16 4.4(5) . . . . ?
B1 C10 C15 C14 175.5(3) . . . . ?
B1 C10 C15 C18 -0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5778(12)
2 0.4222(12)

