# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

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

data_20170828fushaomin
_audit_block_doi                 10.5517/ccdc.csd.cc1pr05m
_database_code_depnum_ccdc_archive 'CCDC 1571240'
_audit_update_record             
;
2017-08-29 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_audit_creation_date             2017-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H42 Mn N O4 P2'
_chemical_formula_sum            'C25 H42 Mn N O4 P2'
_chemical_formula_weight         537.47
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3240(2)
_cell_length_b                   15.3363(3)
_cell_length_c                   17.7097(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.367(2)
_cell_angle_gamma                90
_cell_volume                     2801.62(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.6780
_cell_measurement_theta_min      4.2660
_shelx_estimated_absorpt_T_max   0.627
_shelx_estimated_absorpt_T_min   0.426
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9849
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        64.996
_diffrn_reflns_theta_max         64.996
_diffrn_reflns_theta_min         3.814
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -8.00   1.00    2.50    --  -40.81 -77.00  90.00   84
  2  ω     25.00 117.00   1.00    4.00    --   89.35 -61.00  60.00   92
  3  ω     86.00 117.00   1.00    4.00    --   89.35-125.00 150.00   31
  4  ω     17.00 121.00   1.00    4.00    --   89.35 -77.00 -60.00  104
  5  ω     88.00 118.00   1.00    4.00    --   89.35 -30.00-150.00   30
  6  ω     64.00 160.00   1.00    4.00    --   89.35  61.00-150.00   96
  7  ω     14.00  49.00   1.00    4.00    --   89.35 -30.00-150.00   35
  8  ω    -96.00  -9.00   1.00    2.50    --  -40.81 125.00-180.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0464708000
_diffrn_orient_matrix_UB_12      0.0926466000
_diffrn_orient_matrix_UB_13      0.0211280000
_diffrn_orient_matrix_UB_21      -0.0289920000
_diffrn_orient_matrix_UB_22      -0.0175542000
_diffrn_orient_matrix_UB_23      0.0832657000
_diffrn_orient_matrix_UB_31      0.1389350000
_diffrn_orient_matrix_UB_32      -0.0346391000
_diffrn_orient_matrix_UB_33      0.0141654000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3916
_reflns_number_total             4691
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.499
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.050
_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)+(0.0530P)²+0.4297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N007(H007), C00D(H00D), C00F(H00F), C00I(H00I), C00O(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00H(H00E,H00G), C00K(H00H,H00K), C00L(H00L,H00M)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00M(H00N), C00N(H00O), C00V(H1AA)
2.d Idealised Me refined as rotating group:
 C00P(H00Q,H00R,H00S), C00Q(H00T,H00U,H00V), C00R(H00W,H00X,H00Y), C00S(H00Z,H,
 HA), C00T(H00,HB,HC), C00U(H0AA,HD,HE), C00W(H2AA,HF,HG), C00X(H3AA,HH,HI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.80125(3) 0.62574(2) 0.73745(2) 0.04209(13) Uani 1 1 d . . . . .
P002 P 0.93813(6) 0.70432(5) 0.66535(4) 0.05009(19) Uani 1 1 d . . . . .
P003 P 0.64153(6) 0.58057(5) 0.81480(4) 0.05063(18) Uani 1 1 d . . . . .
O004 O 0.65212(16) 0.64207(11) 0.65434(10) 0.0491(4) Uani 1 1 d . . . . .
O005 O 0.8713(2) 0.45365(13) 0.67963(13) 0.0739(6) Uani 1 1 d . . . . .
O006 O 1.0057(2) 0.58893(16) 0.85165(12) 0.0787(6) Uani 1 1 d . . . . .
N007 N 0.7574(2) 0.75090(13) 0.78049(12) 0.0507(5) Uani 1 1 d . . . . .
H007 H 0.6900 0.7742 0.7455 0.061 Uiso 1 1 calc R . . . .
O008 O 0.5932(2) 0.78181(13) 0.65670(14) 0.0904(8) Uani 1 1 d . . . . .
C009 C 0.4869(2) 0.69058(17) 0.56774(14) 0.0455(6) Uani 1 1 d . . . . .
C00A C 0.5847(2) 0.70675(17) 0.63161(15) 0.0503(6) Uani 1 1 d . . . . .
C00B C 0.8394(2) 0.52203(17) 0.70031(15) 0.0491(6) Uani 1 1 d . . . . .
C00C C 0.4242(3) 0.76060(19) 0.53361(15) 0.0558(7) Uani 1 1 d . . . . .
H00C H 0.4436 0.8168 0.5503 0.067 Uiso 1 1 calc R . . . .
C00D C 0.4900(3) 0.5349(2) 0.77117(18) 0.0650(8) Uani 1 1 d . . . . .
H00D H 0.4572 0.5791 0.7353 0.078 Uiso 1 1 calc R . . . .
C00E C 0.9233(3) 0.60572(18) 0.80653(16) 0.0531(6) Uani 1 1 d . . . . .
C00F C 1.1164(3) 0.6865(2) 0.67146(18) 0.0673(8) Uani 1 1 d . . . . .
H00F H 1.1527 0.7175 0.6287 0.081 Uiso 1 1 calc R . . . .
C00G C 0.6974(3) 0.74924(19) 0.85510(16) 0.0640(8) Uani 1 1 d . . . . .
H00A H 0.6665 0.8070 0.8674 0.077 Uiso 1 1 calc R . . . .
H00B H 0.7614 0.7318 0.8939 0.077 Uiso 1 1 calc R . . . .
C00H C 0.9128(3) 0.81668(18) 0.69860(18) 0.0638(8) Uani 1 1 d . . . . .
H00E H 0.9936 0.8490 0.6980 0.077 Uiso 1 1 calc R . . . .
H00G H 0.8496 0.8460 0.6655 0.077 Uiso 1 1 calc R . . . .
C00I C 0.8981(3) 0.7127(2) 0.56254(16) 0.0623(8) Uani 1 1 d . . . . .
H00I H 0.8100 0.7364 0.5577 0.075 Uiso 1 1 calc R . . . .
C00J C 0.3332(3) 0.7486(2) 0.47516(17) 0.0688(8) Uani 1 1 d . . . . .
H00J H 0.2932 0.7966 0.4521 0.083 Uiso 1 1 calc R . . . .
C00K C 0.5850(3) 0.6851(2) 0.85266(17) 0.0643(8) Uani 1 1 d . . . . .
H00H H 0.5142 0.7077 0.8207 0.077 Uiso 1 1 calc R . . . .
H00K H 0.5539 0.6767 0.9031 0.077 Uiso 1 1 calc R . . . .
C00L C 0.8650(3) 0.81367(19) 0.77806(18) 0.0645(8) Uani 1 1 d . . . . .
H00L H 0.9349 0.7959 0.8130 0.077 Uiso 1 1 calc R . . . .
H00M H 0.8357 0.8710 0.7928 0.077 Uiso 1 1 calc R . . . .
C00M C 0.3024(3) 0.6670(3) 0.45135(19) 0.0842(11) Uani 1 1 d . . . . .
H00N H 0.2411 0.6589 0.4120 0.101 Uiso 1 1 calc R . . . .
C00N C 0.4546(3) 0.6081(2) 0.5436(2) 0.0763(9) Uani 1 1 d . . . . .
H00O H 0.4949 0.5599 0.5661 0.092 Uiso 1 1 calc R . . . .
C00O C 0.6784(3) 0.5098(2) 0.89810(18) 0.0766(9) Uani 1 1 d . . . . .
H00P H 0.5947 0.4875 0.9137 0.092 Uiso 1 1 calc R . . . .
C00P C 1.1831(3) 0.7232(2) 0.7436(2) 0.0851(11) Uani 1 1 d . . . . .
H00Q H 1.1608 0.7836 0.7488 0.128 Uiso 1 1 calc GR . . . .
H00R H 1.2754 0.7177 0.7405 0.128 Uiso 1 1 calc GR . . . .
H00S H 1.1549 0.6913 0.7865 0.128 Uiso 1 1 calc GR . . . .
C00Q C 0.3817(3) 0.5200(3) 0.8259(2) 0.0894(11) Uani 1 1 d . . . . .
H00T H 0.4036 0.4714 0.8581 0.134 Uiso 1 1 calc GR . . . .
H00U H 0.3022 0.5080 0.7979 0.134 Uiso 1 1 calc GR . . . .
H00V H 0.3714 0.5712 0.8562 0.134 Uiso 1 1 calc GR . . . .
C00R C 0.9842(4) 0.7764(3) 0.5220(2) 0.0935(12) Uani 1 1 d . . . . .
H00W H 0.9792 0.8328 0.5452 0.140 Uiso 1 1 calc GR . . . .
H00X H 0.9556 0.7805 0.4699 0.140 Uiso 1 1 calc GR . . . .
H00Y H 1.0723 0.7561 0.5254 0.140 Uiso 1 1 calc GR . . . .
C00S C 0.8934(4) 0.6240(2) 0.52366(19) 0.0962(12) Uani 1 1 d . . . . .
H00Z H 0.9791 0.5998 0.5236 0.144 Uiso 1 1 calc GR . . . .
H H 0.8602 0.6308 0.4726 0.144 Uiso 1 1 calc GR . . . .
HA H 0.8378 0.5856 0.5504 0.144 Uiso 1 1 calc GR . . . .
C00T C 1.1487(3) 0.5903(3) 0.6622(2) 0.0911(12) Uani 1 1 d . . . . .
H00 H 1.1169 0.5580 0.7040 0.137 Uiso 1 1 calc GR . . . .
HB H 1.2410 0.5833 0.6608 0.137 Uiso 1 1 calc GR . . . .
HC H 1.1086 0.5690 0.6159 0.137 Uiso 1 1 calc GR . . . .
C00U C 0.7556(4) 0.4308(2) 0.8756(2) 0.0958(12) Uani 1 1 d . . . . .
H0AA H 0.7077 0.3989 0.8371 0.144 Uiso 1 1 calc GR . . . .
HD H 0.7712 0.3940 0.9189 0.144 Uiso 1 1 calc GR . . . .
HE H 0.8369 0.4492 0.8566 0.144 Uiso 1 1 calc GR . . . .
C00V C 0.3616(4) 0.5965(3) 0.4854(2) 0.0987(13) Uani 1 1 d . . . . .
H1AA H 0.3394 0.5405 0.4694 0.118 Uiso 1 1 calc R . . . .
C00W C 0.5125(4) 0.4536(2) 0.7247(2) 0.0896(11) Uani 1 1 d . . . . .
H2AA H 0.5832 0.4634 0.6922 0.134 Uiso 1 1 calc GR . . . .
HF H 0.4355 0.4402 0.6947 0.134 Uiso 1 1 calc GR . . . .
HG H 0.5331 0.4056 0.7579 0.134 Uiso 1 1 calc GR . . . .
C00X C 0.7381(5) 0.5536(3) 0.9653(2) 0.1226(16) Uani 1 1 d . . . . .
H3AA H 0.8151 0.5837 0.9514 0.184 Uiso 1 1 calc GR . . . .
HH H 0.7602 0.5109 1.0033 0.184 Uiso 1 1 calc GR . . . .
HI H 0.6778 0.5946 0.9849 0.184 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
Mn01 P002 2.2866(8) . ?
Mn01 P003 2.2940(8) . ?
Mn01 O004 2.1005(17) . ?
Mn01 N007 2.121(2) . ?
Mn01 C00B 1.772(3) . ?
Mn01 C00E 1.747(3) . ?
P002 C00F 1.860(3) . ?
P002 C00H 1.843(3) . ?
P002 C00I 1.855(3) . ?
P003 C00D 1.853(3) . ?
P003 C00K 1.842(3) . ?
P003 C00O 1.858(3) . ?
O004 C00A 1.268(3) . ?
O005 C00B 1.163(3) . ?
O006 C00E 1.172(3) . ?
N007 H007 0.9800 . ?
N007 C00G 1.482(4) . ?
N007 C00L 1.473(3) . ?
O008 C00A 1.236(3) . ?
C009 C00A 1.505(3) . ?
C009 C00C 1.380(4) . ?
C009 C00N 1.372(4) . ?
C00C H00C 0.9300 . ?
C00C C00J 1.381(4) . ?
C00D H00D 0.9800 . ?
C00D C00Q 1.528(4) . ?
C00D C00W 1.518(5) . ?
C00F H00F 0.9800 . ?
C00F C00P 1.532(4) . ?
C00F C00T 1.524(5) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00G C00K 1.521(4) . ?
C00H H00E 0.9700 . ?
C00H H00G 0.9700 . ?
C00H C00L 1.511(4) . ?
C00I H00I 0.9800 . ?
C00I C00R 1.521(4) . ?
C00I C00S 1.524(5) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.354(5) . ?
C00K H00H 0.9700 . ?
C00K H00K 0.9700 . ?
C00L H00L 0.9700 . ?
C00L H00M 0.9700 . ?
C00M H00N 0.9300 . ?
C00M C00V 1.369(5) . ?
C00N H00O 0.9300 . ?
C00N C00V 1.391(5) . ?
C00O H00P 0.9800 . ?
C00O C00U 1.513(5) . ?
C00O C00X 1.479(5) . ?
C00P H00Q 0.9600 . ?
C00P H00R 0.9600 . ?
C00P H00S 0.9600 . ?
C00Q H00T 0.9600 . ?
C00Q H00U 0.9600 . ?
C00Q H00V 0.9600 . ?
C00R H00W 0.9600 . ?
C00R H00X 0.9600 . ?
C00R H00Y 0.9600 . ?
C00S H00Z 0.9600 . ?
C00S H 0.9600 . ?
C00S HA 0.9600 . ?
C00T H00 0.9600 . ?
C00T HB 0.9600 . ?
C00T HC 0.9600 . ?
C00U H0AA 0.9600 . ?
C00U HD 0.9600 . ?
C00U HE 0.9600 . ?
C00V H1AA 0.9300 . ?
C00W H2AA 0.9600 . ?
C00W HF 0.9600 . ?
C00W HG 0.9600 . ?
C00X H3AA 0.9600 . ?
C00X HH 0.9600 . ?
C00X HI 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
P002 Mn01 P003 165.62(3) . . ?
O004 Mn01 P002 89.88(5) . . ?
O004 Mn01 P003 86.00(5) . . ?
O004 Mn01 N007 89.01(7) . . ?
N007 Mn01 P002 82.52(6) . . ?
N007 Mn01 P003 83.64(7) . . ?
C00B Mn01 P002 96.54(9) . . ?
C00B Mn01 P003 97.29(9) . . ?
C00B Mn01 O004 90.83(9) . . ?
C00B Mn01 N007 179.05(11) . . ?
C00E Mn01 P002 92.24(9) . . ?
C00E Mn01 P003 92.53(9) . . ?
C00E Mn01 O004 176.69(10) . . ?
C00E Mn01 N007 93.79(11) . . ?
C00E Mn01 C00B 86.40(12) . . ?
C00F P002 Mn01 121.56(10) . . ?
C00H P002 Mn01 102.43(10) . . ?
C00H P002 C00F 105.75(14) . . ?
C00H P002 C00I 102.72(14) . . ?
C00I P002 Mn01 117.83(9) . . ?
C00I P002 C00F 104.30(14) . . ?
C00D P003 Mn01 118.70(10) . . ?
C00D P003 C00O 104.62(15) . . ?
C00K P003 Mn01 101.60(10) . . ?
C00K P003 C00D 101.87(14) . . ?
C00K P003 C00O 106.07(15) . . ?
C00O P003 Mn01 121.44(11) . . ?
C00A O004 Mn01 133.84(16) . . ?
Mn01 N007 H007 105.0 . . ?
C00G N007 Mn01 114.08(16) . . ?
C00G N007 H007 105.0 . . ?
C00L N007 Mn01 114.09(17) . . ?
C00L N007 H007 105.0 . . ?
C00L N007 C00G 112.4(2) . . ?
C00C C009 C00A 119.3(2) . . ?
C00N C009 C00A 122.2(2) . . ?
C00N C009 C00C 118.5(2) . . ?
O004 C00A C009 116.9(2) . . ?
O008 C00A O004 125.8(2) . . ?
O008 C00A C009 117.3(2) . . ?
O005 C00B Mn01 175.3(2) . . ?
C009 C00C H00C 119.4 . . ?
C009 C00C C00J 121.1(3) . . ?
C00J C00C H00C 119.4 . . ?
P003 C00D H00D 105.9 . . ?
C00Q C00D P003 114.8(2) . . ?
C00Q C00D H00D 105.9 . . ?
C00W C00D P003 113.0(2) . . ?
C00W C00D H00D 105.9 . . ?
C00W C00D C00Q 110.7(3) . . ?
O006 C00E Mn01 177.3(3) . . ?
P002 C00F H00F 107.0 . . ?
C00P C00F P002 113.8(2) . . ?
C00P C00F H00F 107.0 . . ?
C00T C00F P002 110.9(2) . . ?
C00T C00F H00F 107.0 . . ?
C00T C00F C00P 110.6(3) . . ?
N007 C00G H00A 109.8 . . ?
N007 C00G H00B 109.8 . . ?
N007 C00G C00K 109.4(2) . . ?
H00A C00G H00B 108.2 . . ?
C00K C00G H00A 109.8 . . ?
C00K C00G H00B 109.8 . . ?
P002 C00H H00E 109.9 . . ?
P002 C00H H00G 109.9 . . ?
H00E C00H H00G 108.3 . . ?
C00L C00H P002 108.96(19) . . ?
C00L C00H H00E 109.9 . . ?
C00L C00H H00G 109.9 . . ?
P002 C00I H00I 106.2 . . ?
C00R C00I P002 113.4(2) . . ?
C00R C00I H00I 106.2 . . ?
C00R C00I C00S 111.6(3) . . ?
C00S C00I P002 112.6(2) . . ?
C00S C00I H00I 106.2 . . ?
C00C C00J H00J 120.0 . . ?
C00M C00J C00C 120.0(3) . . ?
C00M C00J H00J 120.0 . . ?
P003 C00K H00H 110.0 . . ?
P003 C00K H00K 110.0 . . ?
C00G C00K P003 108.67(19) . . ?
C00G C00K H00H 110.0 . . ?
C00G C00K H00K 110.0 . . ?
H00H C00K H00K 108.3 . . ?
N007 C00L C00H 108.8(2) . . ?
N007 C00L H00L 109.9 . . ?
N007 C00L H00M 109.9 . . ?
C00H C00L H00L 109.9 . . ?
C00H C00L H00M 109.9 . . ?
H00L C00L H00M 108.3 . . ?
C00J C00M H00N 120.1 . . ?
C00J C00M C00V 119.8(3) . . ?
C00V C00M H00N 120.1 . . ?
C009 C00N H00O 120.0 . . ?
C009 C00N C00V 120.0(3) . . ?
C00V C00N H00O 120.0 . . ?
P003 C00O H00P 105.9 . . ?
C00U C00O P003 110.6(2) . . ?
C00U C00O H00P 105.9 . . ?
C00X C00O P003 116.0(3) . . ?
C00X C00O H00P 105.9 . . ?
C00X C00O C00U 111.7(3) . . ?
C00F C00P H00Q 109.5 . . ?
C00F C00P H00R 109.5 . . ?
C00F C00P H00S 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00D C00Q H00T 109.5 . . ?
C00D C00Q H00U 109.5 . . ?
C00D C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00I C00R H00W 109.5 . . ?
C00I C00R H00X 109.5 . . ?
C00I C00R H00Y 109.5 . . ?
H00W C00R H00X 109.5 . . ?
H00W C00R H00Y 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
C00I C00S H00Z 109.5 . . ?
C00I C00S H 109.5 . . ?
C00I C00S HA 109.5 . . ?
H00Z C00S H 109.5 . . ?
H00Z C00S HA 109.5 . . ?
H C00S HA 109.5 . . ?
C00F C00T H00 109.5 . . ?
C00F C00T HB 109.5 . . ?
C00F C00T HC 109.5 . . ?
H00 C00T HB 109.5 . . ?
H00 C00T HC 109.5 . . ?
HB C00T HC 109.5 . . ?
C00O C00U H0AA 109.5 . . ?
C00O C00U HD 109.5 . . ?
C00O C00U HE 109.5 . . ?
H0AA C00U HD 109.5 . . ?
H0AA C00U HE 109.5 . . ?
HD C00U HE 109.5 . . ?
C00M C00V C00N 120.5(3) . . ?
C00M C00V H1AA 119.8 . . ?
C00N C00V H1AA 119.8 . . ?
C00D C00W H2AA 109.5 . . ?
C00D C00W HF 109.5 . . ?
C00D C00W HG 109.5 . . ?
H2AA C00W HF 109.5 . . ?
H2AA C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00O C00X H3AA 109.5 . . ?
C00O C00X HH 109.5 . . ?
C00O C00X HI 109.5 . . ?
H3AA C00X HH 109.5 . . ?
H3AA C00X HI 109.5 . . ?
HH C00X HI 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.835
