# Electronic Supplementary Material (ESI) for Inorganic 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_exp_863
_database_code_depnum_ccdc_archive 'CCDC 1870180'
_audit_update_record             
;
2018-12-01 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        L1MnCl
_chemical_formula_moiety         'C62 H68 Cl2 Mn2 P2'
_chemical_formula_sum            'C62 H68 Cl2 Mn2 P2'
_chemical_formula_weight         1055.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O P Mn Si Cl '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.7602(2)
_cell_length_b                   14.8229(2)
_cell_length_c                   15.1688(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.822(2)
_cell_angle_gamma                90
_cell_volume                     2835.13(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27339
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.8530
_cell_measurement_theta_min      2.3750
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.945
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00   8.00   0.50    1.95    --   -0.10 -77.00-180.00  108
  2  ω    -33.00  31.00   0.50    1.95    --   -0.10 -82.00  60.00  128
  3  ω    -24.00  31.00   0.50    1.95    --   -0.10  19.00-120.00  110
  4  ω     35.00  89.00   0.50    1.95    --   -0.10  19.00-120.00  108
  5  ω    -90.00 -26.00   0.50    1.95    --   -0.10 -57.00 -30.00  128
  6  ω    -13.00  19.00   0.50    1.95    --   -0.10 -57.00-180.00   64
  7  ω    -58.00 -33.00   0.50    1.95    --   -0.10 -38.00  60.00   50
  8  ω    -11.00  17.00   0.50    1.95    --   -0.10 -38.00  60.00   56
  9  ω    -66.00 -40.00   0.50    1.95    --   -0.10 -19.00 -90.00   52
 10  ω    -10.00  15.00   0.50    1.95    --   -0.10 -77.00 -60.00   50
 11  ω    -16.00   9.00   0.50    1.95    --   -0.10 -38.00 -90.00   50
 12  ω    -20.00   6.00   0.50    1.95    --   -0.10  19.00 150.00   52
 13  ω      5.00  30.00   0.50    1.95    --   -0.10 -82.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0399595000
_diffrn_orient_matrix_UB_12      0.0328789000
_diffrn_orient_matrix_UB_13      -0.0123335000
_diffrn_orient_matrix_UB_21      -0.0309985000
_diffrn_orient_matrix_UB_22      -0.0324269000
_diffrn_orient_matrix_UB_23      -0.0267688000
_diffrn_orient_matrix_UB_31      -0.0246711000
_diffrn_orient_matrix_UB_32      -0.0124793000
_diffrn_orient_matrix_UB_33      0.0370244000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5849
_reflns_number_total             6497
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.084
_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)+(0.0809P)²+3.2912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C8(H8), C9(H9), C23(H23), C13(H13), C17(H17), C16(H16),
 C15(H15), C19(H19), C14(H14), C21(H21), C22(H22), C20(H20)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C27(H27A,H27B,
 H27C)
;
_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
Mn1 Mn 0.49295(3) 0.39540(2) 0.53465(2) 0.02931(12) Uani 1 1 d . . . . .
P1 P 0.61144(4) 0.28356(4) 0.46118(4) 0.02175(14) Uani 1 1 d . . . . .
Cl1 Cl 0.38406(6) 0.47911(4) 0.42087(4) 0.04046(17) Uani 1 1 d . . . . .
C11 C 0.65774(17) 0.20476(14) 0.55127(14) 0.0230(4) Uani 1 1 d . . . . .
C5 C 0.40956(17) 0.25301(16) 0.57753(14) 0.0255(4) Uani 1 1 d . . . . .
C18 C 0.73409(17) 0.31797(14) 0.42303(14) 0.0241(4) Uani 1 1 d . . . . .
C6 C 0.60454(16) 0.20299(14) 0.62663(14) 0.0229(4) Uani 1 1 d . . . . .
C12 C 0.54248(17) 0.21534(15) 0.37013(14) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.51106(17) 0.26119(15) 0.63194(14) 0.0229(4) Uani 1 1 d . . . . .
C2 C 0.51060(17) 0.33947(15) 0.68640(14) 0.0247(4) Uani 1 1 d . . . . .
C10 C 0.74695(18) 0.14986(15) 0.54899(16) 0.0281(5) Uani 1 1 d . . . . .
H10 H 0.782821 0.151906 0.498583 0.034 Uiso 1 1 calc R . . . .
C3 C 0.40914(18) 0.38110(16) 0.66456(15) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.34674(18) 0.32770(17) 0.59768(15) 0.0281(5) Uani 1 1 d . . . . .
C7 C 0.6443(2) 0.14542(16) 0.69687(16) 0.0313(5) Uani 1 1 d . . . . .
H7 H 0.610391 0.143802 0.748410 0.038 Uiso 1 1 calc R . . . .
C8 C 0.7316(2) 0.09066(17) 0.69361(18) 0.0358(5) Uani 1 1 d . . . . .
H8 H 0.756176 0.051699 0.742120 0.043 Uiso 1 1 calc R . . . .
C30 C 0.3740(2) 0.17462(18) 0.51737(17) 0.0348(5) Uani 1 1 d . . . . .
H30A H 0.437232 0.145525 0.499255 0.042 Uiso 1 1 calc R . . . .
H30B H 0.329631 0.197636 0.462736 0.042 Uiso 1 1 calc R . . . .
C24 C 0.6010(2) 0.37250(18) 0.75426(17) 0.0336(5) Uani 1 1 d . . . . .
H24A H 0.598136 0.439186 0.756556 0.040 Uiso 1 1 calc R . . . .
H24B H 0.668617 0.355580 0.734214 0.040 Uiso 1 1 calc R . . . .
C9 C 0.7833(2) 0.09273(16) 0.61935(17) 0.0330(5) Uani 1 1 d . . . . .
H9 H 0.843169 0.055232 0.616872 0.040 Uiso 1 1 calc R . . . .
C23 C 0.8018(2) 0.37384(18) 0.47961(18) 0.0348(5) Uani 1 1 d . . . . .
H23 H 0.782720 0.392079 0.535050 0.042 Uiso 1 1 calc R . . . .
C13 C 0.4657(2) 0.25633(17) 0.30790(17) 0.0342(5) Uani 1 1 d . . . . .
H13 H 0.452323 0.319088 0.312228 0.041 Uiso 1 1 calc R . . . .
C17 C 0.5604(2) 0.12339(17) 0.36277(17) 0.0336(5) Uani 1 1 d . . . . .
H17 H 0.612917 0.094519 0.404484 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5019(2) 0.07319(19) 0.29465(19) 0.0406(6) Uani 1 1 d . . . . .
H16 H 0.514157 0.010239 0.290367 0.049 Uiso 1 1 calc R . . . .
C15 C 0.4263(2) 0.11486(19) 0.23351(18) 0.0393(6) Uani 1 1 d . . . . .
H15 H 0.386246 0.080676 0.187122 0.047 Uiso 1 1 calc R . . . .
C19 C 0.7623(2) 0.29333(19) 0.34144(17) 0.0372(6) Uani 1 1 d . . . . .
H19 H 0.716133 0.256198 0.301824 0.045 Uiso 1 1 calc R . . . .
C26 C 0.3747(2) 0.46779(18) 0.70314(19) 0.0392(6) Uani 1 1 d . . . . .
H26A H 0.319313 0.496018 0.658888 0.047 Uiso 1 1 calc R . . . .
H26B H 0.436057 0.509462 0.712611 0.047 Uiso 1 1 calc R . . . .
C14 C 0.4088(2) 0.2064(2) 0.23980(19) 0.0416(6) Uani 1 1 d . . . . .
H14 H 0.357346 0.235269 0.197108 0.050 Uiso 1 1 calc R . . . .
C28 C 0.23328(19) 0.3445(2) 0.55567(18) 0.0388(6) Uani 1 1 d . . . . .
H28A H 0.220574 0.314410 0.496751 0.047 Uiso 1 1 calc R . . . .
H28B H 0.223345 0.410154 0.545436 0.047 Uiso 1 1 calc R . . . .
C21 C 0.9237(2) 0.3775(2) 0.3736(2) 0.0491(7) Uani 1 1 d . . . . .
H21 H 0.988269 0.398253 0.356783 0.059 Uiso 1 1 calc R . . . .
C22 C 0.8961(2) 0.4029(2) 0.4559(2) 0.0465(7) Uani 1 1 d . . . . .
H22 H 0.942415 0.440063 0.495349 0.056 Uiso 1 1 calc R . . . .
C20 C 0.8576(3) 0.3226(2) 0.3172(2) 0.0488(7) Uani 1 1 d . . . . .
H20 H 0.876809 0.304545 0.261784 0.059 Uiso 1 1 calc R . . . .
C25 C 0.6011(3) 0.3356(2) 0.8482(2) 0.0576(9) Uani 1 1 d . . . . .
H25A H 0.608688 0.269791 0.847510 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.534165 0.351353 0.868565 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.660397 0.361832 0.888728 0.086 Uiso 1 1 calc GR . . . .
C31 C 0.3115(3) 0.1042(2) 0.5599(2) 0.0527(8) Uani 1 1 d . . . . .
H31A H 0.297806 0.052163 0.519883 0.079 Uiso 1 1 calc GR . . . .
H31B H 0.243882 0.130122 0.570526 0.079 Uiso 1 1 calc GR . . . .
H31C H 0.352297 0.084696 0.616736 0.079 Uiso 1 1 calc GR . . . .
C29 C 0.1505(2) 0.3113(3) 0.6111(3) 0.0625(10) Uani 1 1 d . . . . .
H29A H 0.079658 0.316178 0.575782 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.153837 0.348333 0.664983 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.164923 0.248228 0.627988 0.094 Uiso 1 1 calc GR . . . .
C27 C 0.3318(4) 0.4577(3) 0.7906(3) 0.0751(13) Uani 1 1 d . . . . .
H27A H 0.269814 0.417801 0.781864 0.113 Uiso 1 1 calc GR . . . .
H27B H 0.311061 0.517046 0.810625 0.113 Uiso 1 1 calc GR . . . .
H27C H 0.386704 0.431784 0.835708 0.113 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 P1 2.6063(6) . ?
Mn1 Cl1 2.3904(7) . ?
Mn1 Cl1 2.4604(8) 3_666 ?
Mn1 C5 2.494(2) . ?
Mn1 C1 2.467(2) . ?
Mn1 C2 2.424(2) . ?
Mn1 C3 2.391(2) . ?
Mn1 C4 2.439(2) . ?
P1 C11 1.826(2) . ?
P1 C18 1.823(2) . ?
P1 C12 1.825(2) . ?
C11 C6 1.416(3) . ?
C11 C10 1.404(3) . ?
C5 C1 1.430(3) . ?
C5 C4 1.427(3) . ?
C5 C30 1.504(3) . ?
C18 C23 1.393(3) . ?
C18 C19 1.390(3) . ?
C6 C1 1.484(3) . ?
C6 C7 1.398(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.389(3) . ?
C1 C2 1.425(3) . ?
C2 C3 1.426(3) . ?
C2 C24 1.505(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C3 C4 1.429(3) . ?
C3 C26 1.505(3) . ?
C4 C28 1.510(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(4) . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.518(4) . ?
C14 H14 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(5) . ?
C21 C20 1.373(5) . ?
C22 H22 0.9500 . ?
C20 H20 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Cl1 Mn1 P1 109.42(2) . . ?
Cl1 Mn1 P1 102.16(2) 3_666 . ?
Cl1 Mn1 Cl1 94.66(3) . 3_666 ?
Cl1 Mn1 C5 113.80(5) . . ?
Cl1 Mn1 C5 147.98(5) 3_666 . ?
Cl1 Mn1 C1 147.29(5) . . ?
Cl1 Mn1 C1 116.64(5) 3_666 . ?
Cl1 Mn1 C2 145.30(6) . . ?
Cl1 Mn1 C3 110.92(6) . . ?
Cl1 Mn1 C4 95.84(6) . . ?
C5 Mn1 P1 82.64(5) . . ?
C1 Mn1 P1 74.67(5) . . ?
C1 Mn1 C5 33.50(7) . . ?
C2 Mn1 P1 102.30(5) . . ?
C2 Mn1 Cl1 92.04(6) . 3_666 ?
C2 Mn1 C5 56.24(7) . . ?
C2 Mn1 C1 33.86(7) . . ?
C2 Mn1 C4 56.80(7) . . ?
C3 Mn1 P1 131.16(6) . . ?
C3 Mn1 Cl1 100.84(6) . 3_666 ?
C3 Mn1 C5 56.47(8) . . ?
C3 Mn1 C1 56.51(7) . . ?
C3 Mn1 C2 34.45(7) . . ?
C3 Mn1 C4 34.40(8) . . ?
C4 Mn1 P1 115.77(6) . . ?
C4 Mn1 Cl1 134.24(6) . 3_666 ?
C4 Mn1 C5 33.61(8) . . ?
C4 Mn1 C1 56.00(7) . . ?
C11 P1 Mn1 103.25(7) . . ?
C18 P1 Mn1 122.71(7) . . ?
C18 P1 C11 102.80(10) . . ?
C18 P1 C12 104.63(10) . . ?
C12 P1 Mn1 115.60(7) . . ?
C12 P1 C11 105.96(10) . . ?
Mn1 Cl1 Mn1 85.34(3) . 3_666 ?
C6 C11 P1 118.41(16) . . ?
C10 C11 P1 121.53(17) . . ?
C10 C11 C6 120.0(2) . . ?
C1 C5 Mn1 72.18(12) . . ?
C1 C5 C30 125.3(2) . . ?
C4 C5 Mn1 71.07(13) . . ?
C4 C5 C1 107.42(19) . . ?
C4 C5 C30 127.0(2) . . ?
C30 C5 Mn1 126.62(16) . . ?
C23 C18 P1 116.89(17) . . ?
C19 C18 P1 124.16(19) . . ?
C19 C18 C23 118.9(2) . . ?
C11 C6 C1 121.45(19) . . ?
C7 C6 C11 117.6(2) . . ?
C7 C6 C1 120.9(2) . . ?
C13 C12 P1 118.62(17) . . ?
C17 C12 P1 122.56(17) . . ?
C17 C12 C13 118.8(2) . . ?
C5 C1 Mn1 74.32(13) . . ?
C5 C1 C6 125.70(19) . . ?
C6 C1 Mn1 116.01(14) . . ?
C2 C1 Mn1 71.44(12) . . ?
C2 C1 C5 108.65(19) . . ?
C2 C1 C6 125.42(19) . . ?
C1 C2 Mn1 74.70(12) . . ?
C1 C2 C3 107.57(19) . . ?
C1 C2 C24 126.2(2) . . ?
C3 C2 Mn1 71.51(13) . . ?
C3 C2 C24 126.2(2) . . ?
C24 C2 Mn1 119.21(16) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C2 C3 Mn1 74.04(13) . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 C26 126.0(2) . . ?
C4 C3 Mn1 74.64(13) . . ?
C4 C3 C26 125.8(2) . . ?
C26 C3 Mn1 116.03(16) . . ?
C5 C4 Mn1 75.33(13) . . ?
C5 C4 C3 108.15(19) . . ?
C5 C4 C28 124.9(2) . . ?
C3 C4 Mn1 70.97(13) . . ?
C3 C4 C28 127.0(2) . . ?
C28 C4 Mn1 120.53(16) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C5 C30 H30A 108.8 . . ?
C5 C30 H30B 108.8 . . ?
C5 C30 C31 113.8(2) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C2 C24 H24A 108.7 . . ?
C2 C24 H24B 108.7 . . ?
C2 C24 C25 114.4(2) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C17 H17 119.8 . . ?
C12 C17 C16 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C3 C26 H26A 108.5 . . ?
C3 C26 H26B 108.5 . . ?
C3 C26 C27 114.9(2) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C4 C28 H28A 108.7 . . ?
C4 C28 H28B 108.7 . . ?
C4 C28 C29 114.4(2) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 1.564
_oxdiff_exptl_absorpt_empirical_full_min 0.619
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1870206'
_audit_update_record             
;
2018-12-01 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        K(18-C-6)MnCl2
_chemical_formula_moiety         '2(C43 H58 Cl2 K Mn O6 P), C4 H10 O'
_chemical_formula_sum            'C90 H126 Cl4 K2 Mn2 O13 P2'
_chemical_formula_weight         1807.72
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Mn O N Si Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.8360(2)
_cell_length_b                   17.5755(3)
_cell_length_c                   21.9420(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.264(2)
_cell_angle_gamma                90
_cell_volume                     4752.00(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40795
_cell_measurement_temperature    179.9(3)
_cell_measurement_theta_max      30.7210
_cell_measurement_theta_min      3.1690
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            89653
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.019
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  27.92   0.38    2.93    --   -1.60 -82.00 -30.00   84
  2  ω    -46.00   4.16   0.38    2.93    --   -1.60 -77.00-150.00  132
  3  ω    -46.00 -14.84   0.38    2.93    --   -1.60 -77.00  90.00   82
  4  ω    -21.00  21.18   0.38    2.93    --   -1.60 -82.00 120.00  111
  5  ω    -91.00 -34.00   0.38    2.93    --   -1.60 -38.00 -90.00  150
  6  ω    -27.00   0.36   0.38    2.93    --   -1.60 -38.00 -90.00   72
  7  ω    -61.00  10.06   0.38    2.93    --   -1.60 -57.00 -30.00  187
  8  ω    -45.00  22.26   0.38    2.93    --   -1.60 -77.00-120.00  177
  9  ω    -14.00  88.22   0.38    2.93    --    1.90  38.00-180.00  269
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251613000
_diffrn_orient_matrix_UB_12      0.0188258000
_diffrn_orient_matrix_UB_13      0.0207321000
_diffrn_orient_matrix_UB_21      -0.0186998000
_diffrn_orient_matrix_UB_22      0.0288480000
_diffrn_orient_matrix_UB_23      -0.0230665000
_diffrn_orient_matrix_UB_31      -0.0482675000
_diffrn_orient_matrix_UB_32      -0.0210237000
_diffrn_orient_matrix_UB_33      -0.0131525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                20726
_reflns_number_total             21681
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 9483 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         21681
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+0.9012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C79(H79A,H79B), C67(H67A,H67B), C73(H73A,H73B), C24(H24A,
 H24B), C85(H85A,H85B), C78(H78A,H78B), C81(H81A,H81B), C80(H80A,H80B),
 C30(H30A,H30B), C28(H28A,H28B), C26(H26A,H26B), C82(H82A,H82B), C69(H69A,H69B),
  C86(H86A,H86B), C36(H36A,H36B), C77(H77A,H77B), C75(H75A,H75B), C84(H84A,
 H84B), C37(H37A,H37B), C83(H83A,H83B), C38(H38A,H38B), C35(H35A,H35B),
 C42(H42A,H42B), C43(H43A,H43B), C32(H32A,H32B), C33(H33A,H33B), C76(H76A,H76B),
  C40(H40A,H40B), C41(H41A,H41B), C39(H39A,H39B), C34(H34A,H34B), C89(H89A,
 H89B), C88(H88A,H88B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C51(H51), C53(H53), C60(H60), C52(H52), C50(H50), C58(H58),
 C10(H10), C9(H9), C16(H16), C15(H15), C7(H7), C66(H66), C59(H59), C8(H8),
 C62(H62), C63(H63), C56(H56), C13(H13), C23(H23), C22(H22), C65(H65), C14(H14),
  C57(H57), C19(H19), C64(H64), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C74(H74A,H74B,H74C), C72(H72A,H72B,H72C), C68(H68A,H68B,
 H68C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C70(H70A,
 H70B,H70C), C87(H87A,H87B,H87C), C90(H90A,H90B,H90C)
;
_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
Mn1 Mn 0.09941(2) 0.51037(2) 0.86299(2) 0.02250(6) Uani 1 1 d . . . . .
Mn2 Mn 0.31784(2) 0.49890(2) 0.32883(2) 0.02308(6) Uani 1 1 d . . . . .
K2 K 0.00258(3) 0.51012(3) 0.21067(2) 0.02921(9) Uani 1 1 d . . . . .
K1 K -0.22003(4) 0.50735(3) 0.88827(2) 0.03694(10) Uani 1 1 d . . . . .
Cl2 Cl -0.00312(4) 0.40857(3) 0.89084(3) 0.03040(11) Uani 1 1 d . . . . .
P2 P 0.38891(4) 0.48374(3) 0.45539(2) 0.02254(10) Uani 1 1 d . . . . .
Cl1 Cl 0.00356(5) 0.61663(3) 0.88800(3) 0.03707(13) Uani 1 1 d . . . . .
Cl3 Cl 0.19793(5) 0.60437(3) 0.30134(3) 0.03710(13) Uani 1 1 d . . . . .
Cl4 Cl 0.18657(5) 0.39841(3) 0.30207(3) 0.03516(12) Uani 1 1 d . . . . .
P1 P 0.03684(4) 0.50997(3) 0.73353(2) 0.02277(9) Uani 1 1 d . . . . .
O10 O -0.07181(14) 0.66544(9) 0.20825(8) 0.0354(4) Uani 1 1 d . . . . .
O12 O 0.06899(15) 0.46757(10) 0.09965(8) 0.0373(4) Uani 1 1 d . . . . .
O7 O -0.04516(15) 0.36001(9) 0.14951(8) 0.0383(4) Uani 1 1 d . . . . .
O8 O -0.15146(15) 0.40577(10) 0.23892(9) 0.0428(4) Uani 1 1 d . . . . .
O11 O 0.01379(14) 0.61941(9) 0.11065(8) 0.0334(3) Uani 1 1 d . . . . .
O2 O -0.31263(17) 0.42902(15) 0.77119(10) 0.0550(6) Uani 1 1 d . . . . .
O3 O -0.29594(18) 0.34730(12) 0.88404(12) 0.0537(5) Uani 1 1 d . . . . .
O4 O -0.23913(18) 0.42625(14) 1.00013(10) 0.0551(5) Uani 1 1 d . . . . .
O6 O -0.2751(2) 0.66423(14) 0.88655(14) 0.0662(7) Uani 1 1 d . . . . .
C12 C 0.00139(17) 0.41668(12) 0.69626(10) 0.0257(4) Uani 1 1 d . . . . .
C54 C 0.52984(16) 0.45247(11) 0.47409(9) 0.0221(4) Uani 1 1 d . . . . .
C17 C -0.0716(2) 0.37271(14) 0.71822(11) 0.0323(5) Uani 1 1 d . . . . .
H17 H -0.098531 0.391311 0.751531 0.039 Uiso 1 1 calc R . . . .
O1 O -0.3469(2) 0.58774(16) 0.77180(12) 0.0655(7) Uani 1 1 d . . . . .
C44 C 0.52249(16) 0.48144(11) 0.36015(9) 0.0217(4) Uani 1 1 d . . . . .
C3 C 0.28803(17) 0.53557(13) 0.93342(10) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.26551(16) 0.52473(11) 0.82668(9) 0.0237(4) Uani 1 1 d . . . . .
C49 C 0.58189(16) 0.45748(11) 0.42588(9) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.27815(16) 0.57757(12) 0.87672(10) 0.0250(4) Uani 1 1 d . . . . .
O9 O -0.19677(17) 0.55981(11) 0.24814(9) 0.0452(4) Uani 1 1 d . . . . .
C11 C 0.15678(18) 0.54207(12) 0.71172(10) 0.0255(4) Uani 1 1 d . . . . .
C55 C 0.39508(17) 0.57858(12) 0.49090(9) 0.0245(4) Uani 1 1 d . . . . .
C51 C 0.74673(17) 0.40873(13) 0.49995(11) 0.0305(4) Uani 1 1 d . . . . .
H51 H 0.821008 0.394857 0.508766 0.037 Uiso 1 1 calc R . . . .
C48 C 0.47012(17) 0.42948(11) 0.31141(9) 0.0232(4) Uani 1 1 d . . . . .
C6 C 0.25588(17) 0.54573(11) 0.75956(10) 0.0247(4) Uani 1 1 d . . . . .
C53 C 0.58571(18) 0.42279(12) 0.53366(10) 0.0273(4) Uani 1 1 d . . . . .
H53 H 0.549193 0.417422 0.565560 0.033 Uiso 1 1 calc R . . . .
C45 C 0.50922(17) 0.55682(12) 0.33549(10) 0.0239(4) Uani 1 1 d . . . . .
C71 C 0.3627(2) 0.44119(14) 0.19205(10) 0.0344(5) Uani 1 1 d . . . . .
H71A H 0.307377 0.478601 0.169796 0.041 Uiso 1 1 calc R . . . .
H71B H 0.324090 0.394572 0.198851 0.041 Uiso 1 1 calc R . . . .
C47 C 0.42418(17) 0.47348(12) 0.25595(9) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.26700(17) 0.45019(12) 0.85171(10) 0.0250(4) Uani 1 1 d . . . . .
C60 C 0.30276(19) 0.62366(13) 0.47069(10) 0.0302(4) Uani 1 1 d . . . . .
H60 H 0.240123 0.604253 0.440543 0.036 Uiso 1 1 calc R . . . .
C52 C 0.69339(18) 0.40123(13) 0.54646(10) 0.0300(4) Uani 1 1 d . . . . .
H52 H 0.730581 0.381378 0.586986 0.036 Uiso 1 1 calc R . . . .
C79 C -0.0566(2) 0.71791(13) 0.16255(12) 0.0369(5) Uani 1 1 d . . . . .
H79A H -0.042296 0.769243 0.181644 0.044 Uiso 1 1 calc R . . . .
H79B H -0.122996 0.720491 0.126338 0.044 Uiso 1 1 calc R . . . .
O5 O -0.2769(2) 0.58208(16) 0.99465(12) 0.0675(7) Uani 1 1 d . . . . .
C67 C 0.55814(19) 0.62634(12) 0.37355(11) 0.0309(4) Uani 1 1 d . . . . .
H67A H 0.620112 0.643672 0.358566 0.037 Uiso 1 1 calc R . . . .
H67B H 0.587439 0.610982 0.418516 0.037 Uiso 1 1 calc R . . . .
C73 C 0.46275(18) 0.34460(12) 0.31837(10) 0.0276(4) Uani 1 1 d . . . . .
H73A H 0.392521 0.327006 0.290087 0.033 Uiso 1 1 calc R . . . .
H73B H 0.462825 0.333147 0.362557 0.033 Uiso 1 1 calc R . . . .
C50 C 0.69133(17) 0.43663(12) 0.44022(10) 0.0275(4) Uani 1 1 d . . . . .
H50 H 0.728570 0.441594 0.408622 0.033 Uiso 1 1 calc R . . . .
C58 C 0.3929(2) 0.72581(13) 0.53786(11) 0.0360(5) Uani 1 1 d . . . . .
H58 H 0.392633 0.776279 0.553322 0.043 Uiso 1 1 calc R . . . .
C46 C 0.44913(18) 0.55156(12) 0.27049(10) 0.0259(4) Uani 1 1 d . . . . .
C10 C 0.1513(2) 0.56827(14) 0.65055(11) 0.0352(5) Uani 1 1 d . . . . .
H10 H 0.083894 0.566948 0.618487 0.042 Uiso 1 1 calc R . . . .
C18 C -0.06679(18) 0.57111(12) 0.68269(10) 0.0277(4) Uani 1 1 d . . . . .
C24 C 0.27704(19) 0.66323(13) 0.86977(12) 0.0330(5) Uani 1 1 d . . . . .
H24A H 0.241664 0.685525 0.900332 0.040 Uiso 1 1 calc R . . . .
H24B H 0.232209 0.676564 0.826534 0.040 Uiso 1 1 calc R . . . .
C9 C 0.2423(2) 0.59600(15) 0.63620(12) 0.0414(6) Uani 1 1 d . . . . .
H9 H 0.237411 0.614237 0.594733 0.050 Uiso 1 1 calc R . . . .
C16 C -0.1049(2) 0.30164(14) 0.69140(12) 0.0384(5) Uani 1 1 d . . . . .
H16 H -0.154956 0.272279 0.706231 0.046 Uiso 1 1 calc R . . . .
C29 C 0.4078(2) 0.35746(18) 0.98146(14) 0.0486(7) Uani 1 1 d . . . . .
H29A H 0.422151 0.335266 0.943648 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.413380 0.317811 1.013624 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.460961 0.397568 0.998525 0.073 Uiso 1 1 calc GR . . . .
C74 C 0.5534(2) 0.29948(14) 0.30316(13) 0.0402(6) Uani 1 1 d . . . . .
H74A H 0.551944 0.308191 0.258811 0.060 Uiso 1 1 calc GR . . . .
H74B H 0.543222 0.245158 0.309788 0.060 Uiso 1 1 calc GR . . . .
H74C H 0.623510 0.316005 0.331076 0.060 Uiso 1 1 calc GR . . . .
C61 C 0.33723(17) 0.42418(12) 0.50861(10) 0.0275(4) Uani 1 1 d . . . . .
C15 C -0.0655(2) 0.27401(14) 0.64363(13) 0.0419(6) Uani 1 1 d . . . . .
H15 H -0.087433 0.225257 0.625978 0.050 Uiso 1 1 calc R . . . .
C7 C 0.3473(2) 0.57244(14) 0.74340(12) 0.0341(5) Uani 1 1 d . . . . .
H7 H 0.415437 0.573710 0.774840 0.041 Uiso 1 1 calc R . . . .
C4 C 0.28131(17) 0.45696(13) 0.91798(11) 0.0266(4) Uani 1 1 d . . . . .
C85 C -0.0600(2) 0.31025(14) 0.19729(13) 0.0408(6) Uani 1 1 d . . . . .
H85A H 0.002181 0.314564 0.235856 0.049 Uiso 1 1 calc R . . . .
H85B H -0.064272 0.256963 0.182164 0.049 Uiso 1 1 calc R . . . .
C66 C 0.2985(2) 0.35204(14) 0.48803(12) 0.0384(5) Uani 1 1 d . . . . .
H66 H 0.293770 0.336317 0.445917 0.046 Uiso 1 1 calc R . . . .
C78 C -0.1574(2) 0.68806(15) 0.23300(14) 0.0411(6) Uani 1 1 d . . . . .
H78A H -0.225929 0.691714 0.198408 0.049 Uiso 1 1 calc R . . . .
H78B H -0.141492 0.738554 0.253491 0.049 Uiso 1 1 calc R . . . .
C59 C 0.3016(2) 0.69690(14) 0.49432(11) 0.0345(5) Uani 1 1 d . . . . .
H59 H 0.238004 0.727194 0.480588 0.041 Uiso 1 1 calc R . . . .
C81 C 0.0910(2) 0.59786(16) 0.07859(14) 0.0417(6) Uani 1 1 d . . . . .
H81A H 0.164497 0.596295 0.108819 0.050 Uiso 1 1 calc R . . . .
H81B H 0.091396 0.635324 0.044956 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3405(2) 0.59698(14) 0.68263(13) 0.0399(6) Uani 1 1 d . . . . .
H8 H 0.403775 0.614659 0.672691 0.048 Uiso 1 1 calc R . . . .
C62 C 0.3408(2) 0.44644(15) 0.57016(12) 0.0380(5) Uani 1 1 d . . . . .
H62 H 0.365861 0.495932 0.584528 0.046 Uiso 1 1 calc R . . . .
C80 C 0.0374(2) 0.69257(14) 0.13993(13) 0.0389(6) Uani 1 1 d . . . . .
H80A H 0.050536 0.729715 0.108976 0.047 Uiso 1 1 calc R . . . .
H80B H 0.103618 0.689596 0.176216 0.047 Uiso 1 1 calc R . . . .
O13 O 0.9558(2) 0.4178(2) 0.43348(14) 0.0925(11) Uani 1 1 d . . . . .
C63 C 0.3084(2) 0.39717(18) 0.61057(13) 0.0464(6) Uani 1 1 d . . . . .
H63 H 0.310947 0.413073 0.652350 0.056 Uiso 1 1 calc R . . . .
C72 C 0.4352(3) 0.4219(2) 0.14983(12) 0.0549(8) Uani 1 1 d . . . . .
H72A H 0.390994 0.400508 0.109645 0.082 Uiso 1 1 calc GR . . . .
H72B H 0.489913 0.384548 0.171350 0.082 Uiso 1 1 calc GR . . . .
H72C H 0.471429 0.468151 0.141353 0.082 Uiso 1 1 calc GR . . . .
C56 C 0.48584(19) 0.60759(13) 0.53535(11) 0.0323(5) Uani 1 1 d . . . . .
H56 H 0.549196 0.577226 0.549863 0.039 Uiso 1 1 calc R . . . .
C13 C 0.0397(2) 0.38843(14) 0.64757(12) 0.0359(5) Uani 1 1 d . . . . .
H13 H 0.089064 0.417648 0.632032 0.043 Uiso 1 1 calc R . . . .
C23 C -0.1342(2) 0.54794(14) 0.62402(11) 0.0338(5) Uani 1 1 d . . . . .
H23 H -0.129753 0.497313 0.609781 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2654(2) 0.37712(13) 0.81529(12) 0.0331(5) Uani 1 1 d . . . . .
H30A H 0.206000 0.379450 0.775256 0.040 Uiso 1 1 calc R . . . .
H30B H 0.250243 0.334122 0.840667 0.040 Uiso 1 1 calc R . . . .
C68 C 0.4818(2) 0.69385(14) 0.37068(13) 0.0407(6) Uani 1 1 d . . . . .
H68A H 0.463746 0.716547 0.328205 0.061 Uiso 1 1 calc GR . . . .
H68B H 0.517545 0.731935 0.402248 0.061 Uiso 1 1 calc GR . . . .
H68C H 0.415208 0.676332 0.379742 0.061 Uiso 1 1 calc GR . . . .
C28 C 0.29379(19) 0.39127(15) 0.96368(12) 0.0354(5) Uani 1 1 d . . . . .
H28A H 0.240783 0.351135 0.944232 0.043 Uiso 1 1 calc R . . . .
H28B H 0.276977 0.408938 1.002709 0.043 Uiso 1 1 calc R . . . .
C22 C -0.2077(2) 0.59845(17) 0.58640(13) 0.0435(6) Uani 1 1 d . . . . .
H22 H -0.253413 0.582361 0.546500 0.052 Uiso 1 1 calc R . . . .
C65 C 0.2667(3) 0.30282(16) 0.52932(15) 0.0510(7) Uani 1 1 d . . . . .
H65 H 0.240904 0.253386 0.515257 0.061 Uiso 1 1 calc R . . . .
C14 C 0.0058(2) 0.31704(16) 0.62130(13) 0.0440(6) Uani 1 1 d . . . . .
H14 H 0.032103 0.298059 0.587848 0.053 Uiso 1 1 calc R . . . .
C57 C 0.4840(2) 0.68122(14) 0.55863(12) 0.0373(5) Uani 1 1 d . . . . .
H57 H 0.546124 0.700740 0.589102 0.045 Uiso 1 1 calc R . . . .
C19 C -0.0758(2) 0.64536(14) 0.70297(13) 0.0376(5) Uani 1 1 d . . . . .
H19 H -0.031761 0.661464 0.743288 0.045 Uiso 1 1 calc R . . . .
C26 C 0.3099(2) 0.56975(17) 0.99899(11) 0.0398(6) Uani 1 1 d . . . . .
H26A H 0.281827 0.534842 1.026109 0.048 Uiso 1 1 calc R . . . .
H26B H 0.269656 0.618317 0.995934 0.048 Uiso 1 1 calc R . . . .
C82 C 0.0608(2) 0.52058(16) 0.04977(12) 0.0400(6) Uani 1 1 d . . . . .
H82A H -0.014325 0.521385 0.021448 0.048 Uiso 1 1 calc R . . . .
H82B H 0.110246 0.505864 0.024332 0.048 Uiso 1 1 calc R . . . .
C64 C 0.2723(2) 0.32521(17) 0.59040(14) 0.0472(6) Uani 1 1 d . . . . .
H64 H 0.251386 0.291111 0.618443 0.057 Uiso 1 1 calc R . . . .
C69 C 0.4191(2) 0.61574(14) 0.22322(11) 0.0362(5) Uani 1 1 d . . . . .
H69A H 0.378007 0.654497 0.239684 0.043 Uiso 1 1 calc R . . . .
H69B H 0.370813 0.595755 0.183009 0.043 Uiso 1 1 calc R . . . .
C86 C -0.1628(2) 0.33159(15) 0.21236(14) 0.0444(6) Uani 1 1 d . . . . .
H86A H -0.224133 0.330461 0.173196 0.053 Uiso 1 1 calc R . . . .
H86B H -0.178060 0.294746 0.242885 0.053 Uiso 1 1 calc R . . . .
C25 C 0.3885(2) 0.69942(17) 0.88055(18) 0.0542(8) Uani 1 1 d . . . . .
H25A H 0.424844 0.677421 0.850892 0.081 Uiso 1 1 calc GR . . . .
H25B H 0.432083 0.689705 0.924231 0.081 Uiso 1 1 calc GR . . . .
H25C H 0.380349 0.754415 0.873462 0.081 Uiso 1 1 calc GR . . . .
C36 C -0.2336(3) 0.31390(18) 0.94187(19) 0.0603(9) Uani 1 1 d . . . . .
H36A H -0.155372 0.322992 0.947472 0.072 Uiso 1 1 calc R . . . .
H36B H -0.246101 0.258273 0.940934 0.072 Uiso 1 1 calc R . . . .
C31 C 0.3725(2) 0.36235(16) 0.79976(14) 0.0459(6) Uani 1 1 d . . . . .
H31A H 0.387956 0.404736 0.774610 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.366959 0.315037 0.775435 0.069 Uiso 1 1 calc GR . . . .
H31C H 0.431196 0.357813 0.839289 0.069 Uiso 1 1 calc GR . . . .
C77 C -0.1682(3) 0.63003(16) 0.28050(14) 0.0466(6) Uani 1 1 d . . . . .
H77A H -0.098764 0.624765 0.314154 0.056 Uiso 1 1 calc R . . . .
H77B H -0.225052 0.645673 0.300513 0.056 Uiso 1 1 calc R . . . .
C20 C -0.1483(2) 0.69573(15) 0.66505(16) 0.0472(7) Uani 1 1 d . . . . .
H20 H -0.152614 0.746567 0.678839 0.057 Uiso 1 1 calc R . . . .
C75 C -0.2495(3) 0.43179(18) 0.25018(17) 0.0527(7) Uani 1 1 d . . . . .
H75A H -0.276991 0.392994 0.274536 0.063 Uiso 1 1 calc R . . . .
H75B H -0.305314 0.439850 0.209211 0.063 Uiso 1 1 calc R . . . .
C21 C -0.2146(2) 0.67200(16) 0.60683(15) 0.0478(7) Uani 1 1 d . . . . .
H21 H -0.264971 0.706503 0.580936 0.057 Uiso 1 1 calc R . . . .
C84 C 0.0468(2) 0.34016(15) 0.12933(14) 0.0435(6) Uani 1 1 d . . . . .
H84A H 0.041199 0.286583 0.114834 0.052 Uiso 1 1 calc R . . . .
H84B H 0.113617 0.345670 0.164945 0.052 Uiso 1 1 calc R . . . .
C37 C -0.2671(3) 0.3489(2) 0.9957(2) 0.0677(10) Uani 1 1 d . . . . .
H37A H -0.346453 0.343303 0.988350 0.081 Uiso 1 1 calc R . . . .
H37B H -0.230181 0.322711 1.035909 0.081 Uiso 1 1 calc R . . . .
C83 C 0.0513(2) 0.39211(16) 0.07588(14) 0.0447(6) Uani 1 1 d . . . . .
H83A H 0.111005 0.376490 0.058167 0.054 Uiso 1 1 calc R . . . .
H83B H -0.017731 0.389355 0.041607 0.054 Uiso 1 1 calc R . . . .
C27 C 0.4298(3) 0.5846(3) 1.03059(14) 0.0689(11) Uani 1 1 d . . . . .
H27A H 0.458003 0.619826 1.004385 0.103 Uiso 1 1 calc GR . . . .
H27B H 0.469944 0.536559 1.035084 0.103 Uiso 1 1 calc GR . . . .
H27C H 0.438675 0.607090 1.072616 0.103 Uiso 1 1 calc GR . . . .
C70 C 0.5166(3) 0.65365(17) 0.20946(13) 0.0499(7) Uani 1 1 d . . . . .
H70A H 0.491519 0.692629 0.176681 0.075 Uiso 1 1 calc GR . . . .
H70B H 0.559196 0.615370 0.194502 0.075 Uiso 1 1 calc GR . . . .
H70C H 0.561759 0.677382 0.248308 0.075 Uiso 1 1 calc GR . . . .
C38 C -0.2796(3) 0.4654(3) 1.04531(18) 0.0718(11) Uani 1 1 d . . . . .
H38A H -0.255367 0.439058 1.086755 0.086 Uiso 1 1 calc R . . . .
H38B H -0.359897 0.464770 1.031415 0.086 Uiso 1 1 calc R . . . .
C35 C -0.2741(3) 0.31528(18) 0.82927(19) 0.0605(9) Uani 1 1 d . . . . .
H35A H -0.288618 0.259890 0.827714 0.073 Uiso 1 1 calc R . . . .
H35B H -0.196803 0.323013 0.831360 0.073 Uiso 1 1 calc R . . . .
C42 C -0.3247(4) 0.7023(2) 0.8296(3) 0.0835(14) Uani 1 1 d . . . . .
H42A H -0.297547 0.755220 0.831715 0.100 Uiso 1 1 calc R . . . .
H42B H -0.404266 0.703979 0.822786 0.100 Uiso 1 1 calc R . . . .
C43 C -0.2999(4) 0.6623(3) 0.7775(3) 0.0871(15) Uani 1 1 d . . . . .
H43A H -0.329482 0.690874 0.737515 0.105 Uiso 1 1 calc R . . . .
H43B H -0.220311 0.658288 0.785501 0.105 Uiso 1 1 calc R . . . .
C32 C -0.3345(4) 0.5477(3) 0.71828(18) 0.0845(15) Uani 1 1 d . . . . .
H32A H -0.256770 0.545419 0.719793 0.101 Uiso 1 1 calc R . . . .
H32B H -0.374001 0.574445 0.678885 0.101 Uiso 1 1 calc R . . . .
C33 C -0.3775(3) 0.4703(3) 0.71815(15) 0.0808(14) Uani 1 1 d . . . . .
H33A H -0.453410 0.472623 0.720423 0.097 Uiso 1 1 calc R . . . .
H33B H -0.377092 0.444138 0.678281 0.097 Uiso 1 1 calc R . . . .
C76 C -0.2293(2) 0.5036(2) 0.28610(14) 0.0536(7) Uani 1 1 d . . . . .
H76A H -0.296043 0.520293 0.296421 0.064 Uiso 1 1 calc R . . . .
H76B H -0.171476 0.496289 0.326347 0.064 Uiso 1 1 calc R . . . .
C40 C -0.2404(3) 0.6593(2) 0.9969(2) 0.0818(14) Uani 1 1 d . . . . .
H40A H -0.161187 0.660149 1.002358 0.098 Uiso 1 1 calc R . . . .
H40B H -0.254308 0.685286 1.033907 0.098 Uiso 1 1 calc R . . . .
C41 C -0.2958(3) 0.7000(2) 0.9391(2) 0.0867(15) Uani 1 1 d . . . . .
H41A H -0.374850 0.700663 0.934052 0.104 Uiso 1 1 calc R . . . .
H41B H -0.269869 0.753317 0.941838 0.104 Uiso 1 1 calc R . . . .
C39 C -0.2412(3) 0.5450(3) 1.05280(16) 0.0731(12) Uani 1 1 d . . . . .
H39A H -0.269695 0.571069 1.084748 0.088 Uiso 1 1 calc R . . . .
H39B H -0.160898 0.546051 1.067733 0.088 Uiso 1 1 calc R . . . .
C34 C -0.3440(3) 0.3522(2) 0.77144(19) 0.0684(11) Uani 1 1 d . . . . .
H34A H -0.335864 0.326124 0.733063 0.082 Uiso 1 1 calc R . . . .
H34B H -0.421103 0.348991 0.771320 0.082 Uiso 1 1 calc R . . . .
C89 C 0.9867(4) 0.3487(3) 0.4064(3) 0.0935(15) Uani 1 1 d . . . . .
H89A H 0.991843 0.359707 0.363063 0.112 Uiso 1 1 calc R . . . .
H89B H 1.059256 0.332191 0.432439 0.112 Uiso 1 1 calc R . . . .
C88 C 1.0286(4) 0.4737(5) 0.4417(3) 0.125(2) Uani 1 1 d . . . . .
H88A H 1.043785 0.485185 0.400875 0.150 Uiso 1 1 calc R . . . .
H88B H 1.097308 0.457357 0.472393 0.150 Uiso 1 1 calc R . . . .
C87 C 0.9859(5) 0.5456(4) 0.4667(3) 0.118(2) Uani 1 1 d . . . . .
H87A H 0.914811 0.559088 0.438168 0.177 Uiso 1 1 calc GR . . . .
H87B H 1.036773 0.587616 0.468449 0.177 Uiso 1 1 calc GR . . . .
H87C H 0.978810 0.535775 0.509308 0.177 Uiso 1 1 calc GR . . . .
C90 C 0.9111(5) 0.2887(4) 0.4034(3) 0.122(2) Uani 1 1 d . . . . .
H90A H 0.841200 0.302489 0.373759 0.183 Uiso 1 1 calc GR . . . .
H90B H 0.901776 0.280090 0.445654 0.183 Uiso 1 1 calc GR . . . .
H90C H 0.938379 0.242097 0.388636 0.183 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 Cl2 2.3994(6) . ?
Mn1 Cl1 2.3836(6) . ?
Mn1 P1 2.7269(5) . ?
Mn1 C3 2.520(2) . ?
Mn1 C1 2.489(2) . ?
Mn1 C2 2.522(2) . ?
Mn1 C5 2.471(2) . ?
Mn1 C4 2.492(2) . ?
Mn2 P2 2.6825(6) . ?
Mn2 Cl3 2.3767(6) . ?
Mn2 Cl4 2.3977(6) . ?
Mn2 C44 2.541(2) . ?
Mn2 C48 2.424(2) . ?
Mn2 C45 2.625(2) . ?
Mn2 C47 2.417(2) . ?
Mn2 C46 2.558(2) . ?
K2 Cl3 3.1930(7) . ?
K2 Cl4 3.2866(8) . ?
K2 O10 2.8875(17) . ?
K2 O12 2.8954(18) . ?
K2 O7 2.9456(18) . ?
K2 O8 2.8885(18) . ?
K2 O11 2.9502(17) . ?
K2 O9 3.027(2) . ?
K1 Cl2 3.2682(8) . ?
K1 Cl1 3.4548(9) . ?
K1 O2 2.863(2) . ?
K1 O3 2.970(2) . ?
K1 O4 2.908(2) . ?
K1 O6 2.844(2) . ?
K1 O1 2.975(2) . ?
K1 O5 2.943(2) . ?
P2 C54 1.824(2) . ?
P2 C55 1.832(2) . ?
P2 C61 1.826(2) . ?
P1 C12 1.832(2) . ?
P1 C11 1.825(2) . ?
P1 C18 1.827(2) . ?
O10 C79 1.415(3) . ?
O10 C78 1.412(3) . ?
O12 C82 1.419(3) . ?
O12 C83 1.420(3) . ?
O7 C85 1.419(3) . ?
O7 C84 1.416(3) . ?
O8 C86 1.419(3) . ?
O8 C75 1.425(4) . ?
O11 C81 1.418(3) . ?
O11 C80 1.431(3) . ?
O2 C33 1.426(5) . ?
O2 C34 1.409(5) . ?
O3 C36 1.424(4) . ?
O3 C35 1.424(4) . ?
O4 C37 1.402(5) . ?
O4 C38 1.419(4) . ?
O6 C42 1.403(5) . ?
O6 C41 1.402(5) . ?
C12 C17 1.400(3) . ?
C12 C13 1.387(3) . ?
C54 C49 1.403(3) . ?
C54 C53 1.403(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.396(3) . ?
O1 C43 1.434(6) . ?
O1 C32 1.416(5) . ?
C44 C49 1.491(3) . ?
C44 C48 1.424(3) . ?
C44 C45 1.423(3) . ?
C3 C2 1.422(3) . ?
C3 C4 1.419(3) . ?
C3 C26 1.511(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.489(3) . ?
C1 C5 1.419(3) . ?
C49 C50 1.400(3) . ?
C2 C24 1.513(3) . ?
O9 C77 1.420(3) . ?
O9 C76 1.428(3) . ?
C11 C6 1.406(3) . ?
C11 C10 1.402(3) . ?
C55 C60 1.391(3) . ?
C55 C56 1.390(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(3) . ?
C51 C50 1.393(3) . ?
C48 C47 1.423(3) . ?
C48 C73 1.505(3) . ?
C6 C7 1.399(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.384(3) . ?
C45 C67 1.514(3) . ?
C45 C46 1.422(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C47 1.514(3) . ?
C71 C72 1.525(4) . ?
C47 C46 1.425(3) . ?
C5 C4 1.419(3) . ?
C5 C30 1.510(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.389(3) . ?
C52 H52 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.496(4) . ?
O5 C40 1.433(5) . ?
O5 C39 1.391(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.529(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.521(3) . ?
C50 H50 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.385(4) . ?
C58 C57 1.375(4) . ?
C46 C69 1.507(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(4) . ?
C18 C23 1.396(3) . ?
C18 C19 1.394(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.373(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C28 1.525(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C61 C66 1.390(3) . ?
C61 C62 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C4 C28 1.508(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.495(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.394(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.492(4) . ?
C59 H59 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.503(4) . ?
C8 H8 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.385(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O13 C89 1.455(6) . ?
O13 C88 1.333(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.527(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C21 1.379(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.379(4) . ?
C14 H14 0.9500 . ?
C57 H57 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C64 H64 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.520(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.498(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.472(5) . ?
C21 H21 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C83 1.500(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.476(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.483(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.451(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.466(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.456(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.422(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.537(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 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
Cl2 Mn1 P1 103.93(2) . . ?
Cl2 Mn1 C3 118.43(5) . . ?
Cl2 Mn1 C1 137.49(5) . . ?
Cl2 Mn1 C2 149.79(5) . . ?
Cl2 Mn1 C5 105.15(5) . . ?
Cl2 Mn1 C4 95.86(5) . . ?
Cl1 Mn1 Cl2 99.81(2) . . ?
Cl1 Mn1 P1 102.79(2) . . ?
Cl1 Mn1 C3 100.97(5) . . ?
Cl1 Mn1 C1 122.54(5) . . ?
Cl1 Mn1 C2 96.69(5) . . ?
Cl1 Mn1 C5 151.46(5) . . ?
Cl1 Mn1 C4 131.12(6) . . ?
C3 Mn1 P1 126.26(5) . . ?
C3 Mn1 C2 32.75(7) . . ?
C1 Mn1 P1 72.28(5) . . ?
C1 Mn1 C3 54.31(7) . . ?
C1 Mn1 C2 32.73(6) . . ?
C1 Mn1 C4 54.75(7) . . ?
C2 Mn1 P1 96.80(5) . . ?
C5 Mn1 P1 84.57(5) . . ?
C5 Mn1 C3 54.75(7) . . ?
C5 Mn1 C1 33.23(7) . . ?
C5 Mn1 C2 54.84(7) . . ?
C5 Mn1 C4 33.22(7) . . ?
C4 Mn1 P1 117.78(5) . . ?
C4 Mn1 C3 32.90(7) . . ?
C4 Mn1 C2 54.63(7) . . ?
Cl3 Mn2 P2 110.39(2) . . ?
Cl3 Mn2 Cl4 98.72(2) . . ?
Cl3 Mn2 C44 135.22(5) . . ?
Cl3 Mn2 C48 147.80(5) . . ?
Cl3 Mn2 C45 103.95(5) . . ?
Cl3 Mn2 C47 114.95(5) . . ?
Cl3 Mn2 C46 93.52(5) . . ?
Cl4 Mn2 P2 101.08(2) . . ?
Cl4 Mn2 C44 125.43(5) . . ?
Cl4 Mn2 C48 97.65(5) . . ?
Cl4 Mn2 C45 151.85(5) . . ?
Cl4 Mn2 C47 100.96(5) . . ?
Cl4 Mn2 C46 131.32(5) . . ?
C44 Mn2 P2 71.45(4) . . ?
C44 Mn2 C45 31.93(6) . . ?
C44 Mn2 C46 53.34(6) . . ?
C48 Mn2 P2 93.31(5) . . ?
C48 Mn2 C44 33.22(6) . . ?
C48 Mn2 C45 54.58(7) . . ?
C48 Mn2 C46 55.23(7) . . ?
C45 Mn2 P2 86.52(5) . . ?
C47 Mn2 P2 125.11(5) . . ?
C47 Mn2 C44 54.83(6) . . ?
C47 Mn2 C48 34.19(7) . . ?
C47 Mn2 C45 54.23(7) . . ?
C47 Mn2 C46 33.13(7) . . ?
C46 Mn2 P2 118.25(5) . . ?
C46 Mn2 C45 31.80(7) . . ?
Cl3 K2 Cl4 67.975(15) . . ?
O10 K2 Cl3 73.68(4) . . ?
O10 K2 Cl4 138.88(4) . . ?
O10 K2 O12 113.73(5) . . ?
O10 K2 O7 144.37(5) . . ?
O10 K2 O8 111.19(5) . . ?
O10 K2 O11 57.01(5) . . ?
O10 K2 O9 55.39(5) . . ?
O12 K2 Cl3 107.06(4) . . ?
O12 K2 Cl4 91.63(4) . . ?
O12 K2 O7 57.18(5) . . ?
O12 K2 O11 56.98(5) . . ?
O12 K2 O9 140.66(5) . . ?
O7 K2 Cl3 140.84(4) . . ?
O7 K2 Cl4 76.42(4) . . ?
O7 K2 O11 106.95(5) . . ?
O7 K2 O9 107.36(5) . . ?
O8 K2 Cl3 131.37(4) . . ?
O8 K2 Cl4 84.71(4) . . ?
O8 K2 O12 113.40(5) . . ?
O8 K2 O7 57.42(5) . . ?
O8 K2 O11 138.76(5) . . ?
O8 K2 O9 56.18(5) . . ?
O11 K2 Cl3 86.12(4) . . ?
O11 K2 Cl4 131.79(4) . . ?
O11 K2 O9 103.60(5) . . ?
O9 K2 Cl3 104.90(4) . . ?
O9 K2 Cl4 121.62(4) . . ?
Cl2 K1 Cl1 65.874(15) . . ?
O2 K1 Cl2 84.13(5) . . ?
O2 K1 Cl1 113.71(5) . . ?
O2 K1 O3 57.75(7) . . ?
O2 K1 O4 114.19(8) . . ?
O2 K1 O1 57.84(7) . . ?
O2 K1 O5 142.51(7) . . ?
O3 K1 Cl2 76.58(4) . . ?
O3 K1 Cl1 142.37(5) . . ?
O3 K1 O1 109.09(8) . . ?
O4 K1 Cl2 89.88(5) . . ?
O4 K1 Cl1 122.72(5) . . ?
O4 K1 O3 57.15(7) . . ?
O4 K1 O1 143.39(7) . . ?
O4 K1 O5 56.69(7) . . ?
O6 K1 Cl2 136.28(6) . . ?
O6 K1 Cl1 70.41(5) . . ?
O6 K1 O2 114.52(8) . . ?
O6 K1 O3 147.10(6) . . ?
O6 K1 O4 114.01(8) . . ?
O6 K1 O1 56.90(8) . . ?
O6 K1 O5 57.44(8) . . ?
O1 K1 Cl2 121.74(5) . . ?
O1 K1 Cl1 89.42(5) . . ?
O5 K1 Cl2 128.51(5) . . ?
O5 K1 Cl1 98.27(6) . . ?
O5 K1 O3 107.18(8) . . ?
O5 K1 O1 105.76(8) . . ?
Mn1 Cl2 K1 97.18(2) . . ?
C54 P2 Mn2 106.93(6) . . ?
C54 P2 C55 104.86(9) . . ?
C54 P2 C61 101.45(9) . . ?
C55 P2 Mn2 108.15(7) . . ?
C61 P2 Mn2 129.79(7) . . ?
C61 P2 C55 103.28(10) . . ?
Mn1 Cl1 K1 92.72(2) . . ?
Mn2 Cl3 K2 95.35(2) . . ?
Mn2 Cl4 K2 92.58(2) . . ?
C12 P1 Mn1 115.55(7) . . ?
C11 P1 Mn1 104.38(7) . . ?
C11 P1 C12 106.37(10) . . ?
C11 P1 C18 100.46(10) . . ?
C18 P1 Mn1 125.89(7) . . ?
C18 P1 C12 101.92(10) . . ?
C79 O10 K2 121.24(14) . . ?
C78 O10 K2 123.22(14) . . ?
C78 O10 C79 111.43(19) . . ?
C82 O12 K2 120.24(14) . . ?
C82 O12 C83 111.1(2) . . ?
C83 O12 K2 119.73(15) . . ?
C85 O7 K2 105.62(14) . . ?
C84 O7 K2 106.14(14) . . ?
C84 O7 C85 112.0(2) . . ?
C86 O8 K2 119.52(16) . . ?
C86 O8 C75 111.9(2) . . ?
C75 O8 K2 121.65(15) . . ?
C81 O11 K2 112.43(15) . . ?
C81 O11 C80 111.90(19) . . ?
C80 O11 K2 107.41(13) . . ?
C33 O2 K1 119.2(2) . . ?
C34 O2 K1 120.3(2) . . ?
C34 O2 C33 112.9(3) . . ?
C36 O3 K1 105.38(18) . . ?
C36 O3 C35 113.3(3) . . ?
C35 O3 K1 105.09(18) . . ?
C37 O4 K1 119.8(2) . . ?
C37 O4 C38 112.4(3) . . ?
C38 O4 K1 119.0(2) . . ?
C42 O6 K1 121.5(3) . . ?
C41 O6 K1 121.9(3) . . ?
C41 O6 C42 112.0(3) . . ?
C17 C12 P1 116.55(17) . . ?
C13 C12 P1 124.54(17) . . ?
C13 C12 C17 118.9(2) . . ?
C49 C54 P2 117.58(14) . . ?
C49 C54 C53 119.89(19) . . ?
C53 C54 P2 122.52(16) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C43 O1 K1 104.1(2) . . ?
C32 O1 K1 108.3(2) . . ?
C32 O1 C43 112.6(3) . . ?
C49 C44 Mn2 120.38(13) . . ?
C48 C44 Mn2 68.86(11) . . ?
C48 C44 C49 123.47(17) . . ?
C45 C44 Mn2 77.30(12) . . ?
C45 C44 C49 127.23(17) . . ?
C45 C44 C48 109.29(17) . . ?
C2 C3 Mn1 73.72(12) . . ?
C2 C3 C26 125.0(2) . . ?
C4 C3 Mn1 72.47(13) . . ?
C4 C3 C2 108.18(19) . . ?
C4 C3 C26 126.6(2) . . ?
C26 C3 Mn1 122.96(15) . . ?
C2 C1 Mn1 74.93(12) . . ?
C2 C1 C6 124.43(18) . . ?
C2 C1 C5 108.67(18) . . ?
C6 C1 Mn1 120.02(13) . . ?
C5 C1 Mn1 72.68(11) . . ?
C5 C1 C6 126.88(18) . . ?
C54 C49 C44 121.64(18) . . ?
C50 C49 C54 118.28(18) . . ?
C50 C49 C44 120.04(18) . . ?
C3 C2 Mn1 73.53(12) . . ?
C3 C2 C24 126.9(2) . . ?
C1 C2 Mn1 72.34(11) . . ?
C1 C2 C3 107.56(18) . . ?
C1 C2 C24 125.5(2) . . ?
C24 C2 Mn1 118.12(14) . . ?
C77 O9 K2 105.50(16) . . ?
C77 O9 C76 112.7(2) . . ?
C76 O9 K2 111.49(16) . . ?
C6 C11 P1 118.15(15) . . ?
C10 C11 P1 122.17(18) . . ?
C10 C11 C6 119.5(2) . . ?
C60 C55 P2 116.82(16) . . ?
C56 C55 P2 124.05(16) . . ?
C56 C55 C60 119.12(19) . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 119.9(2) . . ?
C50 C51 H51 120.0 . . ?
C44 C48 Mn2 77.91(12) . . ?
C44 C48 C73 126.11(18) . . ?
C47 C48 Mn2 72.65(12) . . ?
C47 C48 C44 106.81(17) . . ?
C47 C48 C73 127.06(18) . . ?
C73 C48 Mn2 113.99(14) . . ?
C11 C6 C1 122.29(18) . . ?
C7 C6 C1 119.4(2) . . ?
C7 C6 C11 118.31(19) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.8(2) . . ?
C52 C53 H53 119.6 . . ?
C44 C45 Mn2 70.77(11) . . ?
C44 C45 C67 123.69(18) . . ?
C67 C45 Mn2 125.51(15) . . ?
C46 C45 Mn2 71.50(12) . . ?
C46 C45 C44 107.12(17) . . ?
C46 C45 C67 129.10(19) . . ?
H71A C71 H71B 107.7 . . ?
C47 C71 H71A 108.9 . . ?
C47 C71 H71B 108.9 . . ?
C47 C71 C72 113.4(2) . . ?
C72 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C48 C47 Mn2 73.16(12) . . ?
C48 C47 C71 124.90(19) . . ?
C48 C47 C46 108.58(18) . . ?
C71 C47 Mn2 115.94(16) . . ?
C46 C47 Mn2 78.88(13) . . ?
C46 C47 C71 126.49(18) . . ?
C1 C5 Mn1 74.09(12) . . ?
C1 C5 C4 107.66(18) . . ?
C1 C5 C30 125.72(19) . . ?
C4 C5 Mn1 74.21(12) . . ?
C4 C5 C30 126.3(2) . . ?
C30 C5 Mn1 122.30(15) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.4(2) . . ?
C59 C60 H60 119.8 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.73(19) . . ?
C53 C52 H52 120.1 . . ?
O10 C79 H79A 109.9 . . ?
O10 C79 H79B 109.9 . . ?
O10 C79 C80 108.97(19) . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
C40 O5 K1 107.4(2) . . ?
C39 O5 K1 115.3(2) . . ?
C39 O5 C40 113.1(3) . . ?
C45 C67 H67A 108.2 . . ?
C45 C67 H67B 108.2 . . ?
C45 C67 C68 116.2(2) . . ?
H67A C67 H67B 107.4 . . ?
C68 C67 H67A 108.2 . . ?
C68 C67 H67B 108.2 . . ?
C48 C73 H73A 108.5 . . ?
C48 C73 H73B 108.5 . . ?
C48 C73 C74 114.89(19) . . ?
H73A C73 H73B 107.5 . . ?
C74 C73 H73A 108.5 . . ?
C74 C73 H73B 108.5 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.3(2) . . ?
C51 C50 H50 119.4 . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(2) . . ?
C45 C46 Mn2 76.70(12) . . ?
C45 C46 C47 108.18(18) . . ?
C45 C46 C69 127.1(2) . . ?
C47 C46 Mn2 67.99(13) . . ?
C47 C46 C69 124.64(19) . . ?
C69 C46 Mn2 122.54(16) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C23 C18 P1 123.30(17) . . ?
C19 C18 P1 117.86(18) . . ?
C19 C18 C23 118.8(2) . . ?
C2 C24 H24A 108.6 . . ?
C2 C24 H24B 108.6 . . ?
C2 C24 C25 114.7(2) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.3 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C66 C61 P2 118.42(17) . . ?
C66 C61 C62 118.8(2) . . ?
C62 C61 P2 122.63(18) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C3 C4 Mn1 74.63(13) . . ?
C3 C4 C28 126.8(2) . . ?
C5 C4 Mn1 72.57(12) . . ?
C5 C4 C3 107.94(19) . . ?
C5 C4 C28 125.2(2) . . ?
C28 C4 Mn1 121.40(14) . . ?
O7 C85 H85A 110.0 . . ?
O7 C85 H85B 110.0 . . ?
O7 C85 C86 108.5(2) . . ?
H85A C85 H85B 108.4 . . ?
C86 C85 H85A 110.0 . . ?
C86 C85 H85B 110.0 . . ?
C61 C66 H66 120.1 . . ?
C61 C66 C65 119.9(2) . . ?
C65 C66 H66 120.1 . . ?
O10 C78 H78A 110.1 . . ?
O10 C78 H78B 110.1 . . ?
O10 C78 C77 108.1(2) . . ?
H78A C78 H78B 108.4 . . ?
C77 C78 H78A 110.1 . . ?
C77 C78 H78B 110.1 . . ?
C60 C59 H59 119.9 . . ?
C58 C59 C60 120.1(2) . . ?
C58 C59 H59 119.9 . . ?
O11 C81 H81A 110.0 . . ?
O11 C81 H81B 110.0 . . ?
O11 C81 C82 108.4(2) . . ?
H81A C81 H81B 108.4 . . ?
C82 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.7(2) . . ?
C63 C62 H62 119.6 . . ?
O11 C80 C79 109.1(2) . . ?
O11 C80 H80A 109.9 . . ?
O11 C80 H80B 109.9 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
C88 O13 C89 114.2(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(2) . . ?
C64 C63 H63 119.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(2) . . ?
C57 C56 H56 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C5 C30 H30A 109.1 . . ?
C5 C30 H30B 109.1 . . ?
C5 C30 C31 112.5(2) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C4 C28 C29 112.6(2) . . ?
C4 C28 H28A 109.1 . . ?
C4 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C66 C65 H65 119.7 . . ?
C64 C65 C66 120.6(3) . . ?
C64 C65 H65 119.7 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C58 C57 C56 120.5(2) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C3 C26 H26A 108.9 . . ?
C3 C26 H26B 108.9 . . ?
C3 C26 C27 113.3(2) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
O12 C82 C81 108.3(2) . . ?
O12 C82 H82A 110.0 . . ?
O12 C82 H82B 110.0 . . ?
C81 C82 H82A 110.0 . . ?
C81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
C63 C64 C65 119.7(2) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C46 C69 H69A 108.9 . . ?
C46 C69 H69B 108.9 . . ?
C46 C69 C70 113.5(2) . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
O8 C86 C85 109.0(2) . . ?
O8 C86 H86A 109.9 . . ?
O8 C86 H86B 109.9 . . ?
C85 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C36 H36A 110.0 . . ?
O3 C36 H36B 110.0 . . ?
O3 C36 C37 108.7(3) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9 C77 C78 107.8(2) . . ?
O9 C77 H77A 110.1 . . ?
O9 C77 H77B 110.1 . . ?
C78 C77 H77A 110.1 . . ?
C78 C77 H77B 110.1 . . ?
H77A C77 H77B 108.5 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
O8 C75 H75A 109.7 . . ?
O8 C75 H75B 109.7 . . ?
O8 C75 C76 109.6(2) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.7 . . ?
C76 C75 H75B 109.7 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O7 C84 H84A 110.1 . . ?
O7 C84 H84B 110.1 . . ?
O7 C84 C83 108.2(2) . . ?
H84A C84 H84B 108.4 . . ?
C83 C84 H84A 110.1 . . ?
C83 C84 H84B 110.1 . . ?
O4 C37 C36 109.1(3) . . ?
O4 C37 H37A 109.9 . . ?
O4 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O12 C83 C84 108.6(2) . . ?
O12 C83 H83A 110.0 . . ?
O12 C83 H83B 110.0 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O4 C38 H38A 109.4 . . ?
O4 C38 H38B 109.4 . . ?
O4 C38 C39 111.2(3) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
O3 C35 H35A 109.8 . . ?
O3 C35 H35B 109.8 . . ?
O3 C35 C34 109.5(3) . . ?
H35A C35 H35B 108.2 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
O6 C42 H42A 109.9 . . ?
O6 C42 H42B 109.9 . . ?
O6 C42 C43 109.0(3) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
O1 C43 C42 109.4(3) . . ?
O1 C43 H43A 109.8 . . ?
O1 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
O1 C32 C33 109.4(3) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
O2 C33 C32 109.7(3) . . ?
O2 C33 H33A 109.7 . . ?
O2 C33 H33B 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O9 C76 C75 108.5(2) . . ?
O9 C76 H76A 110.0 . . ?
O9 C76 H76B 110.0 . . ?
C75 C76 H76A 110.0 . . ?
C75 C76 H76B 110.0 . . ?
H76A C76 H76B 108.4 . . ?
O5 C40 H40A 109.4 . . ?
O5 C40 H40B 109.4 . . ?
O5 C40 C41 111.1(3) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
O6 C41 C40 109.7(3) . . ?
O6 C41 H41A 109.7 . . ?
O6 C41 H41B 109.7 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O5 C39 C38 109.1(3) . . ?
O5 C39 H39A 109.9 . . ?
O5 C39 H39B 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O2 C34 C35 108.5(2) . . ?
O2 C34 H34A 110.0 . . ?
O2 C34 H34B 110.0 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O13 C89 H89A 109.2 . . ?
O13 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 O13 112.2(4) . . ?
C90 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
O13 C88 H88A 109.6 . . ?
O13 C88 H88B 109.6 . . ?
O13 C88 C87 110.3(4) . . ?
H88A C88 H88B 108.1 . . ?
C87 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.786
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1870205'
_audit_update_record             
;
2018-12-01 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        L1MnMe
_chemical_formula_moiety         'C64 H74 Mn2 P2'
_chemical_formula_sum            'C64 H74 Mn2 P2'
_chemical_formula_weight         1015.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Mn P N Mg Cl'
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                   12.9652(5)
_cell_length_b                   13.7431(7)
_cell_length_c                   19.5176(7)
_cell_angle_alpha                70.396(4)
_cell_angle_beta                 88.916(3)
_cell_angle_gamma                62.000(5)
_cell_volume                     2852.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18237
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.7810
_cell_measurement_theta_min      3.1380
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52369
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  23.00   0.50    3.25    --   -1.60 -82.00 -90.00  112
  2  ω    -28.00  30.00   0.50    3.25    --   -1.60 -82.00  60.00  116
  3  ω    -39.00  29.00   0.50    3.25    --   -1.60 -77.00-150.00  136
  4  ω    -41.00  28.00   0.50    3.25    --   -1.60 -77.00 120.00  138
  5  ω    -32.00  28.00   0.50    3.25    --   -1.60 -82.00   0.00  120
  6  ω    -29.00   2.00   0.50    3.25    --   -1.60 -82.00  90.00   62
  7  ω    -22.00  31.00   0.50    3.25    --   -1.60 -82.00 -30.00  106
  8  ω    -26.00  -1.00   0.50    3.25    --    1.90 -82.00  60.00   50
  9  ω     60.00  88.00   0.50    3.25    --    1.90  57.00  90.00   56
 10  ω     24.00  69.00   0.50    3.25    --    1.90  57.00 150.00   90
 11  ω     64.00  89.00   0.50    3.25    --    1.90  38.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0227457000
_diffrn_orient_matrix_UB_12      0.0331954000
_diffrn_orient_matrix_UB_13      0.0086212000
_diffrn_orient_matrix_UB_21      0.0289811000
_diffrn_orient_matrix_UB_22      -0.0463356000
_diffrn_orient_matrix_UB_23      0.0348174000
_diffrn_orient_matrix_UB_31      0.0509071000
_diffrn_orient_matrix_UB_32      -0.0266432000
_diffrn_orient_matrix_UB_33      -0.0156256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9140
_reflns_number_total             11161
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11161
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.109
_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)+(0.0660P)²+1.1394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2C-C2
 1 with sigma of 0.02
 C2-H2A
 1 with sigma of 0.02
 C2-H2B
 1 with sigma of 0.02
 C1-H1C
 1 with sigma of 0.02
 C1-H1B
 1 with sigma of 0.02
 C1-H1A
 1 with sigma of 0.02
 H2A-H2B
 1.57 with sigma of 0.04
 H2A-H2C
 1.57 with sigma of 0.04
 H2B-H2C
 1.57 with sigma of 0.04
 H1C-H1A
 1.57 with sigma of 0.04
 H1A-H1B
 1.57 with sigma of 0.04
 H1C-H1B
 1.57 with sigma of 0.04
3. Rigid bond restraints
 Mn2, C2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Mn2, C1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C1, Mn1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C2, Mn1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Mn1, P1
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 P2, Mn2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(H57C)=Sof(H57D)=Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(1)
 Sof(H57A)=Sof(H57B)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C32(H32A,H32B), C28(H28A,H28B), C63(H63A,H63B), C30(H30A,
 H30B), C59(H59A,H59B), C61(H61A,H61B), C57(H57A,H57B), C57(H57C,H57D)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C15(H15), C43(H43), C21(H21), C25(H25), C19(H19),
 C42(H42), C46(H46), C9(H9), C40(H40), C17(H17), C41(H41), C50(H50), C16(H16),
 C18(H18), C52(H52), C56(H56), C10(H10), C22(H22), C54(H54), C49(H49), C53(H53),
  C23(H23), C55(H55), C48(H48), C47(H47), C24(H24)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C64(H64A,H64B,
 H64C), C33(H33A,H33B,H33C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F)
;
_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 0.38580(3) 0.84458(3) 0.76563(2) 0.04637(11) Uani 1 1 d . U . . .
Mn2 Mn 0.58348(3) 0.65618(3) 0.74327(2) 0.04657(11) Uani 1 1 d . U . . .
P1 P 0.45359(5) 0.89415(5) 0.87407(3) 0.04271(13) Uani 1 1 d . U . . .
P2 P 0.52177(5) 0.59067(5) 0.64091(3) 0.04693(14) Uani 1 1 d . U . . .
C2 C 0.5205(2) 0.8521(2) 0.68801(13) 0.0449(4) Uani 1 1 d D U . . .
C1 C 0.4432(2) 0.65244(19) 0.81809(13) 0.0448(4) Uani 1 1 d D U . . .
C20 C 0.5522(2) 0.7787(2) 0.96011(12) 0.0477(5) Uani 1 1 d . . . . .
C14 C 0.51362(19) 0.9955(2) 0.84642(12) 0.0447(5) Uani 1 1 d . . . . .
C13 C 0.31695(18) 0.96962(19) 0.90721(12) 0.0430(5) Uani 1 1 d . . . . .
C8 C 0.20915(19) 1.00256(19) 0.86764(12) 0.0452(5) Uani 1 1 d . . . . .
C44 C 0.6425(2) 0.4416(2) 0.65572(12) 0.0467(5) Uani 1 1 d . . . . .
C45 C 0.3901(2) 0.5757(2) 0.63310(13) 0.0480(5) Uani 1 1 d . . . . .
C3 C 0.20061(19) 0.9839(2) 0.79804(12) 0.0452(5) Uani 1 1 d . . . . .
C12 C 0.3192(2) 0.9872(2) 0.97349(13) 0.0524(5) Uani 1 1 d . . . . .
H12 H 0.391236 0.965001 0.999255 0.063 Uiso 1 1 calc R . . . .
C39 C 0.7449(2) 0.4001(2) 0.70348(13) 0.0494(5) Uani 1 1 d . . . . .
C51 C 0.5184(2) 0.6819(2) 0.54727(13) 0.0534(6) Uani 1 1 d . . . . .
C4 C 0.16615(19) 0.9038(2) 0.78971(13) 0.0483(5) Uani 1 1 d . . . . .
C11 C 0.2173(2) 1.0366(2) 1.00124(15) 0.0612(6) Uani 1 1 d . . . . .
H11 H 0.219851 1.048947 1.045044 0.073 Uiso 1 1 calc R . . . .
C15 C 0.4658(2) 1.1025(2) 0.85666(13) 0.0532(5) Uani 1 1 d . . . . .
H15 H 0.399945 1.125274 0.880016 0.064 Uiso 1 1 calc R . . . .
C43 C 0.6344(3) 0.3696(2) 0.62235(14) 0.0577(6) Uani 1 1 d . . . . .
H43 H 0.565182 0.397247 0.591207 0.069 Uiso 1 1 calc R . . . .
C21 C 0.6521(2) 0.7734(2) 0.98848(14) 0.0583(6) Uani 1 1 d . . . . .
H21 H 0.670626 0.832733 0.964603 0.070 Uiso 1 1 calc R . . . .
C7 C 0.2213(2) 1.0434(2) 0.72790(13) 0.0525(5) Uani 1 1 d . . . . .
C25 C 0.5260(3) 0.6898(2) 0.99713(15) 0.0648(7) Uani 1 1 d . . . . .
H25 H 0.458464 0.692373 0.979207 0.078 Uiso 1 1 calc R . . . .
C19 C 0.6125(2) 0.9641(2) 0.81126(14) 0.0584(6) Uani 1 1 d . . . . .
H19 H 0.646163 0.892865 0.803712 0.070 Uiso 1 1 calc R . . . .
C34 C 0.7563(2) 0.4703(2) 0.74327(14) 0.0522(5) Uani 1 1 d . . . . .
C42 C 0.7281(3) 0.2579(2) 0.63510(15) 0.0642(7) Uani 1 1 d . . . . .
H42 H 0.721874 0.210558 0.612631 0.077 Uiso 1 1 calc R . . . .
C46 C 0.3685(3) 0.5074(3) 0.69608(15) 0.0641(7) Uani 1 1 d . . . . .
H46 H 0.420927 0.470740 0.740112 0.077 Uiso 1 1 calc R . . . .
C6 C 0.2007(2) 0.9976(2) 0.67754(13) 0.0580(6) Uani 1 1 d . . . . .
C9 C 0.1069(2) 1.0512(3) 0.89803(16) 0.0633(7) Uani 1 1 d . . . . .
H9 H 0.034214 1.073093 0.873337 0.076 Uiso 1 1 calc R . . . .
C5 C 0.1681(2) 0.9116(2) 0.71563(14) 0.0560(6) Uani 1 1 d . . . . .
C40 C 0.8383(2) 0.2863(2) 0.71538(16) 0.0644(7) Uani 1 1 d . . . . .
H40 H 0.907444 0.256833 0.747243 0.077 Uiso 1 1 calc R . . . .
C17 C 0.6121(3) 1.1435(3) 0.79817(16) 0.0738(8) Uani 1 1 d . . . . .
H17 H 0.644737 1.193146 0.782169 0.089 Uiso 1 1 calc R . . . .
C38 C 0.7405(2) 0.4527(2) 0.81802(14) 0.0561(6) Uani 1 1 d . . . . .
C41 C 0.8304(3) 0.2166(2) 0.68090(16) 0.0681(7) Uani 1 1 d . . . . .
H41 H 0.894324 0.141887 0.688738 0.082 Uiso 1 1 calc R . . . .
C50 C 0.3103(2) 0.6298(3) 0.56890(15) 0.0645(7) Uani 1 1 d . . . . .
H50 H 0.322747 0.676284 0.526142 0.077 Uiso 1 1 calc R . . . .
C16 C 0.5150(3) 1.1755(3) 0.83251(16) 0.0679(7) Uani 1 1 d . . . . .
H16 H 0.481795 1.247049 0.839652 0.081 Uiso 1 1 calc R . . . .
C18 C 0.6609(3) 1.0384(3) 0.78745(16) 0.0731(8) Uani 1 1 d . . . . .
H18 H 0.726889 1.016590 0.764118 0.088 Uiso 1 1 calc R . . . .
C26 C 0.1376(2) 0.8224(2) 0.84982(16) 0.0618(6) Uani 1 1 d . . . . .
H26A H 0.173744 0.810601 0.897075 0.074 Uiso 1 1 calc R . . . .
H26B H 0.173113 0.745857 0.844769 0.074 Uiso 1 1 calc R . . . .
C52 C 0.5881(3) 0.6383(3) 0.49869(15) 0.0651(7) Uani 1 1 d . . . . .
H52 H 0.639617 0.557229 0.512886 0.078 Uiso 1 1 calc R . . . .
C32 C 0.2473(2) 1.1441(2) 0.70953(16) 0.0682(7) Uani 1 1 d . . . . .
H32A H 0.315470 1.119788 0.744073 0.082 Uiso 1 1 calc R . . . .
H32B H 0.268436 1.159748 0.660595 0.082 Uiso 1 1 calc R . . . .
C37 C 0.7687(2) 0.5287(2) 0.83797(16) 0.0621(7) Uani 1 1 d . . . . .
C35 C 0.7930(2) 0.5570(2) 0.71706(16) 0.0611(6) Uani 1 1 d . . . . .
C56 C 0.4440(3) 0.8031(2) 0.52474(17) 0.0725(8) Uani 1 1 d . . . . .
H56 H 0.396950 0.834308 0.556692 0.087 Uiso 1 1 calc R . . . .
C10 C 0.1112(2) 1.0676(3) 0.96357(16) 0.0678(7) Uani 1 1 d . . . . .
H10 H 0.041858 1.099908 0.982494 0.081 Uiso 1 1 calc R . . . .
C36 C 0.8008(2) 0.5918(2) 0.77650(18) 0.0644(7) Uani 1 1 d . . . . .
C22 C 0.7254(3) 0.6801(3) 1.05244(16) 0.0744(8) Uani 1 1 d . . . . .
H22 H 0.792487 0.677464 1.071208 0.089 Uiso 1 1 calc R . . . .
C54 C 0.5076(4) 0.8335(3) 0.40746(18) 0.0889(10) Uani 1 1 d . . . . .
H54 H 0.503592 0.884083 0.360561 0.107 Uiso 1 1 calc R . . . .
C49 C 0.2119(3) 0.6154(3) 0.56756(19) 0.0801(9) Uani 1 1 d . . . . .
H49 H 0.158925 0.651768 0.523753 0.096 Uiso 1 1 calc R . . . .
C53 C 0.5817(3) 0.7147(3) 0.42893(17) 0.0832(9) Uani 1 1 d . . . . .
H53 H 0.628445 0.684350 0.396587 0.100 Uiso 1 1 calc R . . . .
C27 C 0.0050(3) 0.8672(3) 0.8500(2) 0.0875(10) Uani 1 1 d . . . . .
H27A H -0.031640 0.878530 0.803618 0.131 Uiso 1 1 calc GR . . . .
H27B H -0.030450 0.941151 0.857316 0.131 Uiso 1 1 calc GR . . . .
H27C H -0.005982 0.809922 0.889165 0.131 Uiso 1 1 calc GR . . . .
C23 C 0.6993(3) 0.5926(3) 1.08768(17) 0.0828(10) Uani 1 1 d . . . . .
H23 H 0.749048 0.529728 1.130107 0.099 Uiso 1 1 calc R . . . .
C55 C 0.4389(4) 0.8785(3) 0.4550(2) 0.0901(10) Uani 1 1 d . . . . .
H55 H 0.388699 0.959812 0.440446 0.108 Uiso 1 1 calc R . . . .
C48 C 0.1916(3) 0.5484(3) 0.6297(2) 0.0815(9) Uani 1 1 d . . . . .
H48 H 0.124578 0.540048 0.628615 0.098 Uiso 1 1 calc R . . . .
C47 C 0.2707(3) 0.4933(3) 0.69412(19) 0.0798(9) Uani 1 1 d . . . . .
H47 H 0.258012 0.446264 0.736500 0.096 Uiso 1 1 calc R . . . .
C28 C 0.1429(3) 0.8377(3) 0.6836(2) 0.0811(9) Uani 1 1 d . . . . .
H28A H 0.158205 0.764850 0.723271 0.097 Uiso 1 1 calc R . . . .
H28B H 0.197621 0.816397 0.649817 0.097 Uiso 1 1 calc R . . . .
C24 C 0.5999(3) 0.5970(3) 1.06069(18) 0.0836(10) Uani 1 1 d . . . . .
H24 H 0.581831 0.537505 1.085123 0.100 Uiso 1 1 calc R . . . .
C63 C 0.6973(3) 0.3696(3) 0.86534(17) 0.0762(8) Uani 1 1 d . . . . .
H63A H 0.650530 0.404898 0.898488 0.091 Uiso 1 1 calc R . . . .
H63B H 0.645128 0.364982 0.833093 0.091 Uiso 1 1 calc R . . . .
C30 C 0.2013(3) 1.0426(3) 0.59574(15) 0.0827(10) Uani 1 1 d . . . . .
H30A H 0.214565 0.981137 0.577142 0.099 Uiso 1 1 calc R . . . .
H30B H 0.266483 1.058981 0.587180 0.099 Uiso 1 1 calc R . . . .
C59 C 0.8480(3) 0.6742(3) 0.7762(3) 0.0926(11) Uani 1 1 d . . . . .
H59A H 0.821513 0.703902 0.815501 0.111 Uiso 1 1 calc R . . . .
H59B H 0.815511 0.741596 0.729782 0.111 Uiso 1 1 calc R . . . .
C61 C 0.7744(3) 0.5319(3) 0.9141(2) 0.0907(11) Uani 1 1 d . . . . .
H61A H 0.714716 0.515607 0.937758 0.109 Uiso 1 1 calc R . . . .
H61B H 0.755256 0.611121 0.909760 0.109 Uiso 1 1 calc R . . . .
C31 C 0.0852(3) 1.1553(4) 0.55294(19) 0.1118(14) Uani 1 1 d . . . . .
H31A H 0.089820 1.180205 0.501318 0.168 Uiso 1 1 calc GR . . . .
H31B H 0.072572 1.217083 0.570265 0.168 Uiso 1 1 calc GR . . . .
H31C H 0.020492 1.139234 0.560470 0.168 Uiso 1 1 calc GR . . . .
C29 C 0.0164(4) 0.8983(4) 0.6425(3) 0.1149(15) Uani 1 1 d . . . . .
H29A H 0.005275 0.961219 0.597414 0.172 Uiso 1 1 calc GR . . . .
H29B H -0.039028 0.930231 0.672881 0.172 Uiso 1 1 calc GR . . . .
H29C H 0.003550 0.841310 0.631603 0.172 Uiso 1 1 calc GR . . . .
C64 C 0.7904(4) 0.2476(3) 0.9098(3) 0.1186(15) Uani 1 1 d . . . . .
H64A H 0.837442 0.211104 0.877836 0.178 Uiso 1 1 calc GR . . . .
H64B H 0.754152 0.202389 0.936110 0.178 Uiso 1 1 calc GR . . . .
H64C H 0.839956 0.250176 0.944300 0.178 Uiso 1 1 calc GR . . . .
C57 C 0.8235(5) 0.5956(5) 0.6414(2) 0.1156(16) Uani 1 1 d . . . . .
H57A H 0.909290 0.557901 0.648097 0.139 Uiso 0.564(8) 1 calc R . P A 1
H57B H 0.801204 0.559349 0.613924 0.139 Uiso 0.564(8) 1 calc R . P A 1
H57C H 0.747403 0.646455 0.609048 0.139 Uiso 0.436(8) 1 calc R . P A 2
H57D H 0.853102 0.648095 0.642836 0.139 Uiso 0.436(8) 1 calc R . P A 2
C33 C 0.1470(4) 1.2566(3) 0.7116(3) 0.137(2) Uani 1 1 d . . . . .
H33A H 0.078104 1.280163 0.678925 0.205 Uiso 1 1 calc GR . . . .
H33B H 0.168486 1.317813 0.696282 0.205 Uiso 1 1 calc GR . . . .
H33C H 0.130059 1.244178 0.760942 0.205 Uiso 1 1 calc GR . . . .
C60 C 0.9831(3) 0.6127(4) 0.7865(4) 0.135(2) Uani 1 1 d . . . . .
H60A H 1.008767 0.602243 0.741783 0.202 Uiso 1 1 calc GR . . . .
H60B H 1.015656 0.536677 0.825996 0.202 Uiso 1 1 calc GR . . . .
H60C H 1.009832 0.660509 0.798221 0.202 Uiso 1 1 calc GR . . . .
C62 C 0.8947(4) 0.4433(4) 0.9629(2) 0.135(2) Uani 1 1 d . . . . .
H62A H 0.951180 0.468710 0.945770 0.203 Uiso 1 1 calc GR . . . .
H62B H 0.920476 0.366569 0.960990 0.203 Uiso 1 1 calc GR . . . .
H62C H 0.888397 0.438915 1.012858 0.203 Uiso 1 1 calc GR . . . .
C58A C 0.7849(7) 0.7046(6) 0.5976(4) 0.103(3) Uani 0.564(8) 1 d . . P A 1
H58A H 0.700029 0.744933 0.586397 0.154 Uiso 0.564(8) 1 calc GR . P A 1
H58B H 0.817129 0.706070 0.552757 0.154 Uiso 0.564(8) 1 calc GR . P A 1
H58C H 0.809033 0.743568 0.621041 0.154 Uiso 0.564(8) 1 calc GR . P A 1
C58B C 0.8915(8) 0.5362(8) 0.6042(6) 0.105(4) Uani 0.436(8) 1 d . . P A 2
H58D H 0.970621 0.486612 0.631539 0.157 Uiso 0.436(8) 1 calc GR . P A 2
H58E H 0.891659 0.590045 0.557773 0.157 Uiso 0.436(8) 1 calc GR . P A 2
H58F H 0.862680 0.487638 0.595782 0.157 Uiso 0.436(8) 1 calc GR . P A 2
H1A H 0.3621(18) 0.685(4) 0.825(3) 0.164(19) Uiso 1 1 d D . . . .
H1B H 0.486(2) 0.627(3) 0.8599(12) 0.082(10) Uiso 1 1 d D . . . .
H1C H 0.451(4) 0.597(3) 0.798(2) 0.143(17) Uiso 1 1 d D . . . .
H2A H 0.6034(18) 0.826(5) 0.691(3) 0.22(3) Uiso 1 1 d D . . . .
H2B H 0.479(3) 0.926(2) 0.694(2) 0.155(18) Uiso 1 1 d D . . . .
H2C H 0.489(3) 0.867(3) 0.6428(12) 0.087(10) Uiso 1 1 d 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 Mn2 2.8192(5) . ?
Mn1 P1 2.7047(7) . ?
Mn1 C2 2.306(2) . ?
Mn1 C1 2.224(2) . ?
Mn1 C3 2.504(2) . ?
Mn1 C7 2.407(2) . ?
Mn1 C6 2.476(2) . ?
Mn1 C5 2.613(2) . ?
Mn2 P2 2.7178(7) . ?
Mn2 C2 2.259(2) . ?
Mn2 C1 2.319(2) . ?
Mn2 C34 2.485(2) . ?
Mn2 C38 2.474(3) . ?
Mn2 C37 2.509(3) . ?
Mn2 C35 2.537(3) . ?
Mn2 C36 2.547(2) . ?
P1 C20 1.833(2) . ?
P1 C14 1.826(2) . ?
P1 C13 1.820(2) . ?
P2 C44 1.827(2) . ?
P2 C45 1.829(2) . ?
P2 C51 1.824(2) . ?
C2 H2A 0.956(19) . ?
C2 H2B 0.942(18) . ?
C2 H2C 0.893(17) . ?
C1 H1A 0.959(18) . ?
C1 H1B 0.859(16) . ?
C1 H1C 0.925(18) . ?
C20 C21 1.378(3) . ?
C20 C25 1.385(4) . ?
C14 C15 1.386(3) . ?
C14 C19 1.395(3) . ?
C13 C8 1.403(3) . ?
C13 C12 1.397(3) . ?
C8 C3 1.480(3) . ?
C8 C9 1.400(3) . ?
C44 C39 1.392(3) . ?
C44 C43 1.396(3) . ?
C45 C46 1.389(3) . ?
C45 C50 1.376(3) . ?
C3 C4 1.422(3) . ?
C3 C7 1.433(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(3) . ?
C39 C34 1.482(3) . ?
C39 C40 1.398(4) . ?
C51 C52 1.384(4) . ?
C51 C56 1.383(4) . ?
C4 C5 1.414(3) . ?
C4 C26 1.502(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.377(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(4) . ?
C7 C6 1.420(4) . ?
C7 C32 1.504(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.385(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.387(4) . ?
C34 C38 1.424(4) . ?
C34 C35 1.422(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.371(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(4) . ?
C6 C5 1.413(4) . ?
C6 C30 1.508(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C5 C28 1.508(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.369(4) . ?
C17 C18 1.368(5) . ?
C38 C37 1.419(4) . ?
C38 C63 1.531(4) . ?
C41 H41 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.383(4) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.530(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.495(5) . ?
C37 C36 1.410(4) . ?
C37 C61 1.505(4) . ?
C35 C36 1.417(4) . ?
C35 C57 1.506(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.388(4) . ?
C10 H10 0.9300 . ?
C36 C59 1.517(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.359(5) . ?
C54 C55 1.368(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.362(5) . ?
C53 H53 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.369(5) . ?
C55 H55 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.373(5) . ?
C47 H47 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.531(5) . ?
C24 H24 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.477(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.535(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.528(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.523(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C57 H57D 0.9700 . ?
C57 C58A 1.295(7) . ?
C57 C58B 1.291(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 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 Mn2 109.349(18) . . ?
C2 Mn1 Mn2 51.10(6) . . ?
C2 Mn1 P1 101.35(6) . . ?
C2 Mn1 C3 139.04(8) . . ?
C2 Mn1 C7 106.40(8) . . ?
C2 Mn1 C6 98.84(8) . . ?
C2 Mn1 C5 121.96(8) . . ?
C1 Mn1 Mn2 53.19(6) . . ?
C1 Mn1 P1 103.69(7) . . ?
C1 Mn1 C2 104.27(8) . . ?
C1 Mn1 C3 116.56(8) . . ?
C1 Mn1 C7 145.62(8) . . ?
C1 Mn1 C6 125.73(9) . . ?
C1 Mn1 C5 95.91(9) . . ?
C3 Mn1 Mn2 169.64(5) . . ?
C3 Mn1 P1 73.06(5) . . ?
C3 Mn1 C5 53.12(7) . . ?
C7 Mn1 Mn2 154.36(6) . . ?
C7 Mn1 P1 85.18(6) . . ?
C7 Mn1 C3 33.87(8) . . ?
C7 Mn1 C6 33.77(9) . . ?
C7 Mn1 C5 54.31(8) . . ?
C6 Mn1 Mn2 127.78(6) . . ?
C6 Mn1 P1 118.93(7) . . ?
C6 Mn1 C3 54.90(8) . . ?
C6 Mn1 C5 32.09(9) . . ?
C5 Mn1 Mn2 122.56(6) . . ?
C5 Mn1 P1 125.86(6) . . ?
P2 Mn2 Mn1 111.584(19) . . ?
C2 Mn2 Mn1 52.63(6) . . ?
C2 Mn2 P2 106.22(6) . . ?
C2 Mn2 C1 102.74(8) . . ?
C2 Mn2 C34 135.73(9) . . ?
C2 Mn2 C38 150.30(9) . . ?
C2 Mn2 C37 118.89(9) . . ?
C2 Mn2 C35 104.11(9) . . ?
C2 Mn2 C36 96.41(9) . . ?
C1 Mn2 Mn1 50.13(5) . . ?
C1 Mn2 P2 99.02(6) . . ?
C1 Mn2 C34 121.45(8) . . ?
C1 Mn2 C38 94.79(8) . . ?
C1 Mn2 C37 100.17(9) . . ?
C1 Mn2 C35 149.79(9) . . ?
C1 Mn2 C36 130.47(10) . . ?
C34 Mn2 Mn1 170.87(6) . . ?
C34 Mn2 P2 71.45(6) . . ?
C34 Mn2 C37 54.42(8) . . ?
C34 Mn2 C35 32.87(8) . . ?
C34 Mn2 C36 53.83(8) . . ?
C38 Mn2 Mn1 137.93(6) . . ?
C38 Mn2 P2 94.27(6) . . ?
C38 Mn2 C34 33.37(8) . . ?
C38 Mn2 C37 33.07(9) . . ?
C38 Mn2 C35 55.06(9) . . ?
C38 Mn2 C36 54.35(9) . . ?
C37 Mn2 Mn1 120.38(6) . . ?
C37 Mn2 P2 124.84(6) . . ?
C37 Mn2 C35 54.23(9) . . ?
C37 Mn2 C36 32.37(10) . . ?
C35 Mn2 Mn1 152.94(6) . . ?
C35 Mn2 P2 86.56(6) . . ?
C35 Mn2 C36 32.37(9) . . ?
C36 Mn2 Mn1 126.92(6) . . ?
C36 Mn2 P2 118.78(7) . . ?
C20 P1 Mn1 122.82(8) . . ?
C14 P1 Mn1 116.48(7) . . ?
C14 P1 C20 103.48(10) . . ?
C13 P1 Mn1 104.16(7) . . ?
C13 P1 C20 101.82(10) . . ?
C13 P1 C14 106.07(10) . . ?
C44 P2 Mn2 105.71(8) . . ?
C44 P2 C45 102.66(10) . . ?
C45 P2 Mn2 125.80(7) . . ?
C51 P2 Mn2 111.86(8) . . ?
C51 P2 C44 105.28(11) . . ?
C51 P2 C45 103.60(11) . . ?
Mn1 C2 H2A 139(3) . . ?
Mn1 C2 H2B 72(3) . . ?
Mn1 C2 H2C 108(2) . . ?
Mn2 C2 Mn1 76.27(7) . . ?
Mn2 C2 H2A 83(4) . . ?
Mn2 C2 H2B 144(3) . . ?
Mn2 C2 H2C 102(2) . . ?
H2A C2 H2B 111(3) . . ?
H2A C2 H2C 110(3) . . ?
H2B C2 H2C 104(3) . . ?
Mn1 C1 Mn2 76.68(7) . . ?
Mn1 C1 H1A 80(3) . . ?
Mn1 C1 H1B 107(2) . . ?
Mn1 C1 H1C 132(3) . . ?
Mn2 C1 H1A 149(3) . . ?
Mn2 C1 H1B 98(2) . . ?
Mn2 C1 H1C 79(3) . . ?
H1A C1 H1B 107(3) . . ?
H1A C1 H1C 103(3) . . ?
H1B C1 H1C 118(3) . . ?
C21 C20 P1 123.97(19) . . ?
C21 C20 C25 118.5(2) . . ?
C25 C20 P1 117.45(19) . . ?
C15 C14 P1 124.27(17) . . ?
C15 C14 C19 118.1(2) . . ?
C19 C14 P1 117.66(18) . . ?
C8 C13 P1 118.73(16) . . ?
C12 C13 P1 120.96(17) . . ?
C12 C13 C8 120.2(2) . . ?
C13 C8 C3 123.00(19) . . ?
C9 C8 C13 117.2(2) . . ?
C9 C8 C3 119.8(2) . . ?
C39 C44 P2 117.15(17) . . ?
C39 C44 C43 120.0(2) . . ?
C43 C44 P2 122.80(19) . . ?
C46 C45 P2 117.88(19) . . ?
C50 C45 P2 123.8(2) . . ?
C50 C45 C46 118.3(2) . . ?
C8 C3 Mn1 118.39(14) . . ?
C4 C3 Mn1 79.74(13) . . ?
C4 C3 C8 124.5(2) . . ?
C4 C3 C7 108.2(2) . . ?
C7 C3 Mn1 69.37(13) . . ?
C7 C3 C8 127.3(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C44 C39 C34 122.4(2) . . ?
C44 C39 C40 118.0(2) . . ?
C40 C39 C34 119.6(2) . . ?
C52 C51 P2 124.3(2) . . ?
C56 C51 P2 117.4(2) . . ?
C56 C51 C52 118.3(2) . . ?
C3 C4 C26 125.9(2) . . ?
C5 C4 C3 107.7(2) . . ?
C5 C4 C26 126.4(2) . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.2(2) . . ?
C10 C11 H11 120.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C3 C7 Mn1 76.76(13) . . ?
C3 C7 C32 126.2(2) . . ?
C6 C7 Mn1 75.75(14) . . ?
C6 C7 C3 107.1(2) . . ?
C6 C7 C32 126.4(2) . . ?
C32 C7 Mn1 118.22(16) . . ?
C20 C25 H25 119.8 . . ?
C20 C25 C24 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C39 C34 Mn2 121.58(16) . . ?
C38 C34 Mn2 72.91(14) . . ?
C38 C34 C39 123.7(2) . . ?
C35 C34 Mn2 75.58(15) . . ?
C35 C34 C39 127.1(2) . . ?
C35 C34 C38 109.0(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(3) . . ?
C47 C46 H46 119.6 . . ?
C7 C6 Mn1 70.48(13) . . ?
C7 C6 C30 125.4(3) . . ?
C5 C6 Mn1 79.31(14) . . ?
C5 C6 C7 108.5(2) . . ?
C5 C6 C30 125.8(3) . . ?
C30 C6 Mn1 121.08(18) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9 119.2 . . ?
C4 C5 Mn1 75.88(13) . . ?
C4 C5 C28 125.5(3) . . ?
C6 C5 Mn1 68.60(13) . . ?
C6 C5 C4 108.5(2) . . ?
C6 C5 C28 126.0(3) . . ?
C28 C5 Mn1 120.19(17) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 H40 119.2 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C34 C38 Mn2 73.72(14) . . ?
C34 C38 C63 125.3(2) . . ?
C37 C38 Mn2 74.81(15) . . ?
C37 C38 C34 106.9(2) . . ?
C37 C38 C63 127.8(3) . . ?
C63 C38 Mn2 115.62(17) . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C45 C50 H50 119.8 . . ?
C45 C50 C49 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C4 C26 H26A 108.7 . . ?
C4 C26 H26B 108.7 . . ?
C4 C26 C27 114.4(2) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C7 C32 H32A 108.7 . . ?
C7 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C7 114.4(3) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C38 C37 Mn2 72.12(14) . . ?
C38 C37 C61 125.2(3) . . ?
C36 C37 Mn2 75.30(15) . . ?
C36 C37 C38 108.4(2) . . ?
C36 C37 C61 126.1(3) . . ?
C61 C37 Mn2 123.04(19) . . ?
C34 C35 Mn2 71.55(14) . . ?
C34 C35 C57 124.7(3) . . ?
C36 C35 Mn2 74.21(15) . . ?
C36 C35 C34 106.7(2) . . ?
C36 C35 C57 128.5(3) . . ?
C57 C35 Mn2 122.2(3) . . ?
C51 C56 H56 119.7 . . ?
C51 C56 C55 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C37 C36 Mn2 72.33(14) . . ?
C37 C36 C35 108.9(2) . . ?
C37 C36 C59 125.5(3) . . ?
C35 C36 Mn2 73.42(14) . . ?
C35 C36 C59 125.3(3) . . ?
C59 C36 Mn2 125.00(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.9(3) . . ?
C55 C54 H54 120.1 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C49 C48 H48 120.2 . . ?
C49 C48 C47 119.6(3) . . ?
C47 C48 H48 120.2 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C5 C28 H28A 108.6 . . ?
C5 C28 H28B 108.6 . . ?
C5 C28 C29 114.8(3) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C38 C63 H63A 108.3 . . ?
C38 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 C38 116.0(3) . . ?
C64 C63 H63A 108.3 . . ?
C64 C63 H63B 108.3 . . ?
C6 C30 H30A 109.1 . . ?
C6 C30 H30B 109.1 . . ?
C6 C30 C31 112.6(3) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C36 C59 H59A 109.1 . . ?
C36 C59 H59B 109.1 . . ?
C36 C59 C60 112.3(3) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C37 C61 H61A 108.8 . . ?
C37 C61 H61B 108.8 . . ?
C37 C61 C62 113.7(3) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C35 C57 H57A 106.0 . . ?
C35 C57 H57B 106.0 . . ?
C35 C57 H57C 104.3 . . ?
C35 C57 H57D 104.3 . . ?
H57A C57 H57B 106.3 . . ?
H57C C57 H57D 105.6 . . ?
C58A C57 C35 125.3(5) . . ?
C58A C57 H57A 106.0 . . ?
C58A C57 H57B 106.0 . . ?
C58B C57 C35 131.9(6) . . ?
C58B C57 H57C 104.3 . . ?
C58B C57 H57D 104.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 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 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.770
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_exp_1497
_database_code_depnum_ccdc_archive 'CCDC 1870204'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_audit_creation_date             2018-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        L1MnNH2
_chemical_formula_moiety         'C31 H36 Mn N P'
_chemical_formula_sum            'C31 H36 Mn N P'
_chemical_formula_weight         508.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Mn Na N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.0194(3)
_cell_length_b                   12.4401(4)
_cell_length_c                   13.4146(4)
_cell_angle_alpha                116.797(3)
_cell_angle_beta                 96.699(3)
_cell_angle_gamma                106.485(3)
_cell_volume                     1371.44(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12251
_cell_measurement_temperature    179.99(11)
_cell_measurement_theta_max      30.2810
_cell_measurement_theta_min      3.6370
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_preparation       'L1MnCl + NaNH2'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35623
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.424
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  87.00   0.50    3.00    --   -1.60  38.00  30.00  216
  2  ω    -26.00  59.00   0.50    3.00    --   -1.60  19.00-120.00  170
  3  ω     35.00  66.00   0.50    3.00    --   -1.60  57.00 120.00   62
  4  ω    -25.00  53.00   0.50    3.00    --   -1.60  57.00 -30.00  156
  5  ω    -25.00   4.00   0.50    3.00    --   -1.60  57.00 120.00   58
  6  ω    -21.00  87.00   0.50    3.00    --   -1.60  38.00 -90.00  216
  7  ω    -24.00  16.00   0.50    3.00    --   -1.60  19.00 120.00   80
  8  ω     21.00  81.00   0.50    3.00    --   -1.60  19.00 120.00  120
  9  ω    -19.00  32.00   0.50    3.00    --    1.90 -77.00 -90.00  102
 10  ω      2.00  34.00   0.50    3.00    --    1.90 -82.00-150.00   64
 11  ω    -28.00  -1.00   0.50    3.00    --    1.90 -82.00-150.00   54
 12  ω      9.00  34.00   0.50    3.00    --    1.90 -82.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0256712000
_diffrn_orient_matrix_UB_12      0.0634060000
_diffrn_orient_matrix_UB_13      0.0496466000
_diffrn_orient_matrix_UB_21      0.0661885000
_diffrn_orient_matrix_UB_22      -0.0061351000
_diffrn_orient_matrix_UB_23      0.0162440000
_diffrn_orient_matrix_UB_31      0.0299205000
_diffrn_orient_matrix_UB_32      0.0266167000
_diffrn_orient_matrix_UB_33      -0.0330504000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5406
_reflns_number_total             6266
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.061
_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)+(0.0902P)²+0.6933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C30(H30A,H30B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C8(H8), C17(H17), C11(H11), C10(H10), C9(H9), C19(H19), C14(H14),
 C15(H15), C16(H16), C23(H23), C20(H20), C22(H22), C21(H21)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C27(H27A,H27B,
 H27C)
;
_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 0.51389(3) 0.50795(3) 0.39243(3) 0.03509(12) Uani 1 1 d . . . . .
P1 P 0.71577(5) 0.73365(5) 0.44961(4) 0.03051(14) Uani 1 1 d . . . . .
N1 N 0.3906(2) 0.5600(2) 0.50928(19) 0.0403(4) Uani 1 1 d . . . . .
C12 C 0.7178(2) 0.8854(2) 0.56782(17) 0.0308(4) Uani 1 1 d . . . . .
C7 C 0.6873(2) 0.7529(2) 0.32358(18) 0.0328(4) Uani 1 1 d . . . . .
C6 C 0.5884(2) 0.64588(19) 0.21885(18) 0.0339(4) Uani 1 1 d . . . . .
C1 C 0.5080(2) 0.51854(19) 0.20802(18) 0.0340(4) Uani 1 1 d . . . . .
C2 C 0.3598(2) 0.4738(2) 0.20480(18) 0.0352(4) Uani 1 1 d . . . . .
C13 C 0.5887(2) 0.9069(2) 0.5599(2) 0.0402(5) Uani 1 1 d . . . . .
H13 H 0.509737 0.848345 0.494177 0.048 Uiso 1 1 calc R . . . .
C18 C 0.9032(2) 0.7455(2) 0.4816(2) 0.0390(5) Uani 1 1 d . . . . .
C8 C 0.7581(2) 0.8722(2) 0.3305(2) 0.0402(5) Uani 1 1 d . . . . .
H8 H 0.822049 0.942902 0.400722 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8348(3) 0.9742(2) 0.6660(2) 0.0418(5) Uani 1 1 d . . . . .
H17 H 0.921854 0.961482 0.671982 0.050 Uiso 1 1 calc R . . . .
C5 C 0.5647(3) 0.4233(2) 0.2035(2) 0.0444(5) Uani 1 1 d . . . . .
C11 C 0.5628(3) 0.6637(2) 0.1235(2) 0.0457(5) Uani 1 1 d . . . . .
H11 H 0.494893 0.595331 0.053909 0.055 Uiso 1 1 calc R . . . .
C10 C 0.6361(3) 0.7806(3) 0.1302(2) 0.0494(6) Uani 1 1 d . . . . .
H10 H 0.619765 0.788772 0.064737 0.059 Uiso 1 1 calc R . . . .
C9 C 0.7335(3) 0.8851(2) 0.2341(2) 0.0460(5) Uani 1 1 d . . . . .
H9 H 0.782140 0.963679 0.238785 0.055 Uiso 1 1 calc R . . . .
C3 C 0.3233(3) 0.3508(2) 0.1958(2) 0.0415(5) Uani 1 1 d . . . . .
C24 C 0.2621(3) 0.5491(2) 0.2166(2) 0.0480(6) Uani 1 1 d . . . . .
H24A H 0.322098 0.641299 0.261165 0.058 Uiso 1 1 calc R . . . .
H24B H 0.198378 0.531196 0.261031 0.058 Uiso 1 1 calc R . . . .
C19 C 1.0017(3) 0.7782(2) 0.4251(3) 0.0494(6) Uani 1 1 d . . . . .
H19 H 0.973708 0.795196 0.366942 0.059 Uiso 1 1 calc R . . . .
C14 C 0.5773(3) 1.0153(3) 0.6495(3) 0.0524(6) Uani 1 1 d . . . . .
H14 H 0.491056 1.029236 0.643367 0.063 Uiso 1 1 calc R . . . .
C4 C 0.4482(3) 0.3196(2) 0.1965(2) 0.0494(6) Uani 1 1 d . . . . .
C15 C 0.6930(4) 1.1016(3) 0.7467(2) 0.0581(7) Uani 1 1 d . . . . .
H15 H 0.684496 1.173284 0.806885 0.070 Uiso 1 1 calc R . . . .
C16 C 0.8226(3) 1.0827(3) 0.7559(2) 0.0572(7) Uani 1 1 d . . . . .
H16 H 0.901272 1.142042 0.821649 0.069 Uiso 1 1 calc R . . . .
C23 C 0.9466(3) 0.7168(3) 0.5649(3) 0.0594(7) Uani 1 1 d . . . . .
H23 H 0.880583 0.691991 0.601240 0.071 Uiso 1 1 calc R . . . .
C26 C 0.1730(3) 0.2659(3) 0.1827(3) 0.0593(7) Uani 1 1 d . . . . .
H26A H 0.127852 0.320962 0.231369 0.071 Uiso 1 1 calc R . . . .
H26B H 0.181715 0.208195 0.211018 0.071 Uiso 1 1 calc R . . . .
C20 C 1.1425(3) 0.7851(3) 0.4566(4) 0.0690(9) Uani 1 1 d . . . . .
H20 H 1.208451 0.806803 0.418954 0.083 Uiso 1 1 calc R . . . .
C22 C 1.0884(4) 0.7245(4) 0.5955(4) 0.0808(11) Uani 1 1 d . . . . .
H22 H 1.116392 0.705098 0.651966 0.097 Uiso 1 1 calc R . . . .
C30 C 0.7192(3) 0.4321(3) 0.2084(3) 0.0641(8) Uani 1 1 d . . . . .
H30A H 0.777137 0.516561 0.220951 0.077 Uiso 1 1 calc R . . . .
H30B H 0.758376 0.426604 0.274823 0.077 Uiso 1 1 calc R . . . .
C25 C 0.1691(4) 0.5198(4) 0.1025(4) 0.0774(10) Uani 1 1 d . . . . .
H25A H 0.230710 0.538005 0.057791 0.116 Uiso 1 1 calc GR . . . .
H25B H 0.112580 0.573196 0.118714 0.116 Uiso 1 1 calc GR . . . .
H25C H 0.105391 0.429703 0.059058 0.116 Uiso 1 1 calc GR . . . .
C21 C 1.1857(3) 0.7604(3) 0.5426(4) 0.0828(12) Uani 1 1 d . . . . .
H21 H 1.281086 0.768183 0.564531 0.099 Uiso 1 1 calc R . . . .
C28 C 0.4577(4) 0.1993(3) 0.1986(3) 0.0622(7) Uani 1 1 d . . . . .
H28A H 0.558939 0.214055 0.225108 0.075 Uiso 1 1 calc R . . . .
H28B H 0.409945 0.187797 0.254012 0.075 Uiso 1 1 calc R . . . .
C29 C 0.3873(5) 0.0747(3) 0.0788(4) 0.0870(12) Uani 1 1 d . . . . .
H29A H 0.433694 0.085733 0.023520 0.131 Uiso 1 1 calc GR . . . .
H29B H 0.285893 0.057270 0.053890 0.131 Uiso 1 1 calc GR . . . .
H29C H 0.398273 0.003064 0.084097 0.131 Uiso 1 1 calc GR . . . .
C31 C 0.7345(5) 0.3280(4) 0.1004(4) 0.0830(11) Uani 1 1 d . . . . .
H31A H 0.697381 0.333272 0.034191 0.125 Uiso 1 1 calc GR . . . .
H31B H 0.680672 0.243932 0.088817 0.125 Uiso 1 1 calc GR . . . .
H31C H 0.835128 0.340370 0.109468 0.125 Uiso 1 1 calc GR . . . .
C27 C 0.0735(4) 0.1837(4) 0.0571(4) 0.0894(13) Uani 1 1 d . . . . .
H27A H 0.116880 0.128330 0.008292 0.134 Uiso 1 1 calc GR . . . .
H27B H 0.060567 0.240065 0.029469 0.134 Uiso 1 1 calc GR . . . .
H27C H -0.019068 0.131245 0.055081 0.134 Uiso 1 1 calc GR . . . .
H1A H 0.297(4) 0.534(3) 0.484(3) 0.053(8) Uiso 1 1 d . . . . .
H1B H 0.397(5) 0.642(5) 0.554(4) 0.089(12) Uiso 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 Mn1 3.0194(6) 2_666 ?
Mn1 P1 2.6525(6) . ?
Mn1 N1 2.1299(19) 2_666 ?
Mn1 N1 2.096(2) . ?
Mn1 C1 2.531(2) . ?
Mn1 C2 2.580(2) . ?
Mn1 C5 2.447(3) . ?
Mn1 C3 2.546(2) . ?
Mn1 C4 2.449(3) . ?
P1 C12 1.830(2) . ?
P1 C7 1.814(2) . ?
P1 C18 1.825(2) . ?
N1 H1A 0.87(3) . ?
N1 H1B 0.90(5) . ?
C12 C13 1.395(3) . ?
C12 C17 1.386(3) . ?
C7 C6 1.403(3) . ?
C7 C8 1.406(3) . ?
C6 C1 1.490(3) . ?
C6 C11 1.401(3) . ?
C1 C2 1.418(3) . ?
C1 C5 1.434(3) . ?
C2 C3 1.413(3) . ?
C2 C24 1.510(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C18 C19 1.392(3) . ?
C18 C23 1.379(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.397(4) . ?
C5 C4 1.430(3) . ?
C5 C30 1.512(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.387(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(4) . ?
C9 H9 0.9300 . ?
C3 C4 1.411(4) . ?
C3 C26 1.511(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.521(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C4 C28 1.539(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.395(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.534(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.362(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.507(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C21 H21 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.534(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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 Mn1 110.54(2) . 2_666 ?
N1 Mn1 Mn1 43.94(6) 2_666 2_666 ?
N1 Mn1 Mn1 44.85(5) . 2_666 ?
N1 Mn1 P1 105.14(6) 2_666 . ?
N1 Mn1 P1 103.89(6) . . ?
N1 Mn1 N1 88.79(8) . 2_666 ?
N1 Mn1 C1 129.58(7) . . ?
N1 Mn1 C1 141.44(8) 2_666 . ?
N1 Mn1 C2 152.63(8) 2_666 . ?
N1 Mn1 C2 103.08(8) . . ?
N1 Mn1 C5 108.94(8) 2_666 . ?
N1 Mn1 C5 156.97(9) . . ?
N1 Mn1 C3 103.60(8) . . ?
N1 Mn1 C3 121.50(8) 2_666 . ?
N1 Mn1 C4 99.39(9) 2_666 . ?
N1 Mn1 C4 130.88(9) . . ?
C1 Mn1 Mn1 173.65(5) . 2_666 ?
C1 Mn1 P1 72.68(5) . . ?
C1 Mn1 C2 32.20(7) . . ?
C1 Mn1 C3 53.58(7) . . ?
C2 Mn1 Mn1 141.59(5) . 2_666 ?
C2 Mn1 P1 95.93(5) . . ?
C5 Mn1 Mn1 150.19(6) . 2_666 ?
C5 Mn1 P1 86.00(6) . . ?
C5 Mn1 C1 33.42(7) . . ?
C5 Mn1 C2 54.66(8) . . ?
C5 Mn1 C3 54.84(8) . . ?
C5 Mn1 C4 33.97(8) . . ?
C3 Mn1 Mn1 122.13(5) . 2_666 ?
C3 Mn1 P1 125.53(5) . . ?
C3 Mn1 C2 32.00(7) . . ?
C4 Mn1 Mn1 124.70(6) . 2_666 ?
C4 Mn1 P1 119.91(7) . . ?
C4 Mn1 C1 55.03(8) . . ?
C4 Mn1 C2 54.25(8) . . ?
C4 Mn1 C3 32.75(8) . . ?
C12 P1 Mn1 119.93(7) . . ?
C7 P1 Mn1 106.55(7) . . ?
C7 P1 C12 103.21(9) . . ?
C7 P1 C18 105.61(10) . . ?
C18 P1 Mn1 115.67(7) . . ?
C18 P1 C12 104.37(10) . . ?
Mn1 N1 Mn1 91.21(8) . 2_666 ?
Mn1 N1 H1A 121(2) 2_666 . ?
Mn1 N1 H1A 121(2) . . ?
Mn1 N1 H1B 124(3) . . ?
Mn1 N1 H1B 113(3) 2_666 . ?
H1A N1 H1B 90(3) . . ?
C13 C12 P1 116.51(16) . . ?
C17 C12 P1 124.37(17) . . ?
C17 C12 C13 119.0(2) . . ?
C6 C7 P1 117.97(15) . . ?
C6 C7 C8 120.48(19) . . ?
C8 C7 P1 121.52(16) . . ?
C7 C6 C1 122.48(19) . . ?
C11 C6 C7 117.41(19) . . ?
C11 C6 C1 120.07(19) . . ?
C6 C1 Mn1 118.33(13) . . ?
C2 C1 Mn1 75.82(12) . . ?
C2 C1 C6 124.38(19) . . ?
C2 C1 C5 108.28(19) . . ?
C5 C1 Mn1 70.08(13) . . ?
C5 C1 C6 127.3(2) . . ?
C1 C2 Mn1 71.98(12) . . ?
C1 C2 C24 125.6(2) . . ?
C3 C2 Mn1 72.66(13) . . ?
C3 C2 C1 107.84(19) . . ?
C3 C2 C24 126.5(2) . . ?
C24 C2 Mn1 118.20(15) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C19 C18 P1 124.0(2) . . ?
C23 C18 P1 117.04(19) . . ?
C23 C18 C19 119.0(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C12 C17 H17 119.9 . . ?
C12 C17 C16 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C1 C5 Mn1 76.50(13) . . ?
C1 C5 C30 126.6(2) . . ?
C4 C5 Mn1 73.10(15) . . ?
C4 C5 C1 107.0(2) . . ?
C4 C5 C30 126.4(2) . . ?
C30 C5 Mn1 115.0(2) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.7(2) . . ?
C10 C11 H11 119.2 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 119.9 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C2 C3 Mn1 75.33(13) . . ?
C2 C3 C26 124.7(2) . . ?
C4 C3 Mn1 69.85(14) . . ?
C4 C3 C2 108.8(2) . . ?
C4 C3 C26 126.5(2) . . ?
C26 C3 Mn1 122.79(18) . . ?
C2 C24 H24A 108.4 . . ?
C2 C24 H24B 108.4 . . ?
C2 C24 C25 115.5(3) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C5 C4 Mn1 72.93(14) . . ?
C5 C4 C28 126.7(3) . . ?
C3 C4 Mn1 77.39(15) . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 C28 125.0(2) . . ?
C28 C4 Mn1 112.46(19) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C18 C23 H23 119.6 . . ?
C18 C23 C22 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C3 C26 H26A 108.8 . . ?
C3 C26 H26B 108.8 . . ?
C3 C26 C27 114.0(3) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C5 C30 H30A 108.7 . . ?
C5 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C5 114.2(3) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C4 C28 H28A 109.1 . . ?
C4 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C4 112.6(3) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_exp_829
_database_code_depnum_ccdc_archive 'CCDC 1870203'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_audit_creation_date             2018-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H68 Br2 Mn2 P2'
_chemical_formula_sum            'C62 H68 Br2 Mn2 P2'
_chemical_formula_weight         1144.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Mn Br P K'
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'
Br Br -0.2901 2.4595 '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                   12.2781(4)
_cell_length_b                   14.9823(4)
_cell_length_c                   15.6542(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.494(3)
_cell_angle_gamma                90
_cell_volume                     2848.07(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16528
_cell_measurement_temperature    179.98(10)
_cell_measurement_theta_max      30.8310
_cell_measurement_theta_min      3.9460
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48976
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.591
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  22.00   0.50    5.24    --   -1.90  38.00   0.00   72
  2  ω     30.00  86.00   0.50    5.24    --   -1.90  38.00   0.00  112
  3  ω    -45.00  33.00   0.50    5.24    --    2.20 -77.00 -30.00  156
  4  ω    -10.00  89.00   0.50    5.24    --    2.20  38.00 -60.00  198
  5  ω     -2.00  89.00   0.50    5.24    --    2.20  19.00  90.00  182
  6  ω    -21.00  70.00   0.50    5.24    --    2.20  57.00 150.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0561920000
_diffrn_orient_matrix_UB_12      -0.0087977000
_diffrn_orient_matrix_UB_13      0.0154803000
_diffrn_orient_matrix_UB_21      -0.0037146000
_diffrn_orient_matrix_UB_22      -0.0408113000
_diffrn_orient_matrix_UB_23      -0.0232115000
_diffrn_orient_matrix_UB_31      0.0154669000
_diffrn_orient_matrix_UB_32      0.0222814000
_diffrn_orient_matrix_UB_33      -0.0363662000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5613
_reflns_number_total             6515
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.057
_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)+(0.0300P)²+1.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.13061(2) 0.52133(2) 0.07881(2) 0.02879(6) Uani 1 1 d . . . . .
Mn1 Mn -0.00874(2) 0.38748(2) 0.03685(2) 0.02201(7) Uani 1 1 d . . . . .
P1 P 0.11569(4) 0.28102(3) -0.03665(3) 0.02128(9) Uani 1 1 d . . . . .
C1 C 0.01294(13) 0.25560(10) 0.13019(10) 0.0206(3) Uani 1 1 d . . . . .
C2 C -0.09290(13) 0.24623(11) 0.07827(10) 0.0229(3) Uani 1 1 d . . . . .
C3 C -0.15953(14) 0.31837(12) 0.09846(11) 0.0262(4) Uani 1 1 d . . . . .
C4 C -0.09576(15) 0.37260(12) 0.16222(11) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.01064(14) 0.33316(11) 0.18302(10) 0.0228(3) Uani 1 1 d . . . . .
C6 C 0.10343(16) 0.36772(12) 0.24844(12) 0.0307(4) Uani 1 1 d . . . . .
H6A H 0.095023 0.431774 0.253703 0.037 Uiso 1 1 calc R . . . .
H6B H 0.172408 0.357074 0.226892 0.037 Uiso 1 1 calc R . . . .
C7 C 0.1105(2) 0.32613(17) 0.33797(14) 0.0526(6) Uani 1 1 d . . . . .
H7A H 0.131467 0.264575 0.335405 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.039998 0.330131 0.357330 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.164378 0.357489 0.377548 0.079 Uiso 1 1 calc GR . . . .
C8 C -0.13327(18) 0.45853(14) 0.19949(14) 0.0388(5) Uani 1 1 d . . . . .
H8A H -0.195861 0.481523 0.160652 0.047 Uiso 1 1 calc R . . . .
H8B H -0.074405 0.502039 0.201792 0.047 Uiso 1 1 calc R . . . .
C9 C -0.1656(3) 0.4498(2) 0.28910(18) 0.0670(8) Uani 1 1 d . . . . .
H9A H -0.224741 0.407613 0.287540 0.101 Uiso 1 1 calc GR . . . .
H9B H -0.189048 0.506776 0.307641 0.101 Uiso 1 1 calc GR . . . .
H9C H -0.103409 0.429356 0.328746 0.101 Uiso 1 1 calc GR . . . .
C10 C -0.27831(15) 0.33288(15) 0.05982(13) 0.0363(4) Uani 1 1 d . . . . .
H10A H -0.293075 0.300681 0.005590 0.044 Uiso 1 1 calc R . . . .
H10B H -0.289751 0.395880 0.047303 0.044 Uiso 1 1 calc R . . . .
C11 C -0.36006(17) 0.3025(2) 0.11850(16) 0.0532(6) Uani 1 1 d . . . . .
H11A H -0.433714 0.308090 0.088356 0.080 Uiso 1 1 calc GR . . . .
H11B H -0.351926 0.338918 0.169476 0.080 Uiso 1 1 calc GR . . . .
H11C H -0.345928 0.241243 0.134559 0.080 Uiso 1 1 calc GR . . . .
C12 C -0.12789(16) 0.16847(13) 0.01912(12) 0.0316(4) Uani 1 1 d . . . . .
H12A H -0.062572 0.137914 0.006267 0.038 Uiso 1 1 calc R . . . .
H12B H -0.167004 0.191239 -0.034852 0.038 Uiso 1 1 calc R . . . .
C13 C -0.2011(2) 0.10151(14) 0.05642(16) 0.0477(5) Uani 1 1 d . . . . .
H13A H -0.215632 0.051892 0.017606 0.072 Uiso 1 1 calc GR . . . .
H13B H -0.269270 0.129631 0.063945 0.072 Uiso 1 1 calc GR . . . .
H13C H -0.164557 0.080708 0.111263 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.11145(14) 0.19950(10) 0.12348(10) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.15373(15) 0.14197(12) 0.19074(12) 0.0292(4) Uani 1 1 d . . . . .
H15 H 0.119221 0.138925 0.239695 0.035 Uiso 1 1 calc R . . . .
C16 C 0.24564(17) 0.08942(13) 0.18633(13) 0.0352(4) Uani 1 1 d . . . . .
H16 H 0.271393 0.051118 0.231575 0.042 Uiso 1 1 calc R . . . .
C17 C 0.29905(16) 0.09399(12) 0.11454(13) 0.0339(4) Uani 1 1 d . . . . .
H17 H 0.360820 0.058848 0.111576 0.041 Uiso 1 1 calc R . . . .
C18 C 0.26043(15) 0.15098(12) 0.04706(12) 0.0290(4) Uani 1 1 d . . . . .
H18 H 0.297063 0.154438 -0.000758 0.035 Uiso 1 1 calc R . . . .
C19 C 0.16647(14) 0.20351(10) 0.05033(10) 0.0224(3) Uani 1 1 d . . . . .
C20 C 0.31731(17) 0.36666(13) -0.02121(13) 0.0354(4) Uani 1 1 d . . . . .
H20 H 0.304026 0.379236 0.034509 0.042 Uiso 1 1 calc R . . . .
C21 C 0.41264(19) 0.39697(15) -0.04836(16) 0.0460(5) Uani 1 1 d . . . . .
H21 H 0.463636 0.429299 -0.010710 0.055 Uiso 1 1 calc R . . . .
C22 C 0.4326(2) 0.37944(16) -0.13134(17) 0.0500(6) Uani 1 1 d . . . . .
H22 H 0.496496 0.400596 -0.149619 0.060 Uiso 1 1 calc R . . . .
C23 C 0.3580(2) 0.33073(17) -0.18700(15) 0.0498(6) Uani 1 1 d . . . . .
H23 H 0.371709 0.318528 -0.242676 0.060 Uiso 1 1 calc R . . . .
C24 C 0.26205(17) 0.29984(14) -0.15973(13) 0.0366(4) Uani 1 1 d . . . . .
H24 H 0.211610 0.267133 -0.197491 0.044 Uiso 1 1 calc R . . . .
C25 C 0.24081(14) 0.31733(11) -0.07669(11) 0.0246(3) Uani 1 1 d . . . . .
C26 C 0.04381(14) 0.21286(11) -0.12459(11) 0.0243(3) Uani 1 1 d . . . . .
C27 C -0.03341(15) 0.25402(12) -0.18627(12) 0.0297(4) Uani 1 1 d . . . . .
H27 H -0.046066 0.315024 -0.182830 0.036 Uiso 1 1 calc R . . . .
C28 C -0.09154(16) 0.20449(14) -0.25280(13) 0.0360(4) Uani 1 1 d . . . . .
H28 H -0.141938 0.232609 -0.294376 0.043 Uiso 1 1 calc R . . . .
C29 C -0.07478(16) 0.11342(14) -0.25749(13) 0.0367(4) Uani 1 1 d . . . . .
H29 H -0.114892 0.080134 -0.301460 0.044 Uiso 1 1 calc R . . . .
C30 C 0.00154(18) 0.07214(13) -0.19680(14) 0.0391(5) Uani 1 1 d . . . . .
H30 H 0.013120 0.010979 -0.200167 0.047 Uiso 1 1 calc R . . . .
C31 C 0.06120(16) 0.12130(12) -0.13071(12) 0.0321(4) Uani 1 1 d . . . . .
H31 H 0.113016 0.093032 -0.090323 0.039 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
Br1 Mn1 2.5659(3) 3_565 ?
Br1 Mn1 2.6548(3) . ?
Mn1 P1 2.5925(5) . ?
Mn1 C1 2.4485(15) . ?
Mn1 C2 2.4830(16) . ?
Mn1 C3 2.4409(17) . ?
Mn1 C4 2.3796(17) . ?
Mn1 C5 2.4072(16) . ?
P1 C19 1.8277(16) . ?
P1 C25 1.8257(18) . ?
P1 C26 1.8323(17) . ?
C1 C2 1.434(2) . ?
C1 C5 1.429(2) . ?
C1 C14 1.489(2) . ?
C2 C3 1.419(2) . ?
C2 C12 1.511(2) . ?
C3 C4 1.428(2) . ?
C3 C10 1.510(2) . ?
C4 C5 1.427(2) . ?
C4 C8 1.513(2) . ?
C5 C6 1.507(2) . ?
C6 C7 1.525(3) . ?
C8 C9 1.519(3) . ?
C10 C11 1.527(3) . ?
C12 C13 1.520(3) . ?
C14 C15 1.400(2) . ?
C14 C19 1.414(2) . ?
C15 C16 1.386(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.404(2) . ?
C20 C21 1.380(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.376(4) . ?
C23 C24 1.390(3) . ?
C24 C25 1.388(3) . ?
C26 C27 1.393(2) . ?
C26 C31 1.394(2) . ?
C27 C28 1.387(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.378(3) . ?
C30 C31 1.388(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mn1 Br1 Mn1 86.572(10) 3_565 . ?
Br1 Mn1 Br1 93.428(10) 3_565 . ?
Br1 Mn1 P1 109.567(13) 3_565 . ?
P1 Mn1 Br1 100.026(14) . . ?
C1 Mn1 Br1 116.91(4) . . ?
C1 Mn1 Br1 148.37(4) . 3_565 ?
C1 Mn1 P1 75.47(4) . . ?
C1 Mn1 C2 33.81(5) . . ?
C2 Mn1 Br1 114.60(4) . 3_565 ?
C2 Mn1 Br1 148.98(4) . . ?
C2 Mn1 P1 83.50(4) . . ?
C3 Mn1 Br1 96.17(4) . 3_565 ?
C3 Mn1 Br1 136.17(4) . . ?
C3 Mn1 P1 116.45(5) . . ?
C3 Mn1 C1 56.20(5) . . ?
C3 Mn1 C2 33.49(6) . . ?
C4 Mn1 Br1 110.23(4) . 3_565 ?
C4 Mn1 Br1 102.60(4) . . ?
C4 Mn1 P1 132.39(4) . . ?
C4 Mn1 C1 56.95(6) . . ?
C4 Mn1 C2 56.62(6) . . ?
C4 Mn1 C3 34.43(6) . . ?
C4 Mn1 C5 34.68(6) . . ?
C5 Mn1 Br1 144.72(4) . 3_565 ?
C5 Mn1 Br1 92.90(4) . . ?
C5 Mn1 P1 103.41(4) . . ?
C5 Mn1 C1 34.21(5) . . ?
C5 Mn1 C2 56.63(5) . . ?
C5 Mn1 C3 56.99(6) . . ?
C19 P1 Mn1 102.64(5) . . ?
C19 P1 C26 106.20(8) . . ?
C25 P1 Mn1 123.36(6) . . ?
C25 P1 C19 103.49(8) . . ?
C25 P1 C26 104.15(8) . . ?
C26 P1 Mn1 115.23(6) . . ?
C2 C1 Mn1 74.41(9) . . ?
C2 C1 C14 125.60(14) . . ?
C5 C1 Mn1 71.31(9) . . ?
C5 C1 C2 108.30(14) . . ?
C5 C1 C14 125.83(14) . . ?
C14 C1 Mn1 115.54(10) . . ?
C1 C2 Mn1 71.78(9) . . ?
C1 C2 C12 125.08(15) . . ?
C3 C2 Mn1 71.63(10) . . ?
C3 C2 C1 107.65(14) . . ?
C3 C2 C12 127.07(16) . . ?
C12 C2 Mn1 126.08(11) . . ?
C2 C3 Mn1 74.88(10) . . ?
C2 C3 C4 108.32(14) . . ?
C2 C3 C10 125.10(17) . . ?
C4 C3 Mn1 70.44(10) . . ?
C4 C3 C10 126.56(17) . . ?
C10 C3 Mn1 121.65(12) . . ?
C3 C4 Mn1 75.14(10) . . ?
C3 C4 C8 125.95(17) . . ?
C5 C4 Mn1 73.71(10) . . ?
C5 C4 C3 108.24(15) . . ?
C5 C4 C8 125.80(17) . . ?
C8 C4 Mn1 115.95(12) . . ?
C1 C5 Mn1 74.48(9) . . ?
C1 C5 C6 126.53(15) . . ?
C4 C5 Mn1 71.60(9) . . ?
C4 C5 C1 107.48(14) . . ?
C4 C5 C6 125.99(15) . . ?
C6 C5 Mn1 119.24(11) . . ?
C5 C6 C7 114.76(16) . . ?
C4 C8 C9 114.74(19) . . ?
C3 C10 C11 113.45(16) . . ?
C2 C12 C13 113.85(16) . . ?
C15 C14 C1 120.62(15) . . ?
C15 C14 C19 117.83(15) . . ?
C19 C14 C1 121.54(14) . . ?
C16 C15 C14 121.77(17) . . ?
C17 C16 C15 119.96(17) . . ?
C16 C17 C18 119.96(17) . . ?
C17 C18 C19 120.54(17) . . ?
C14 C19 P1 118.63(12) . . ?
C18 C19 P1 121.39(13) . . ?
C18 C19 C14 119.94(15) . . ?
C21 C20 C25 120.47(19) . . ?
C20 C21 C22 120.2(2) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C24 119.8(2) . . ?
C25 C24 C23 120.6(2) . . ?
C20 C25 P1 117.91(13) . . ?
C24 C25 P1 123.32(14) . . ?
C24 C25 C20 118.76(17) . . ?
C27 C26 P1 118.49(13) . . ?
C27 C26 C31 118.91(16) . . ?
C31 C26 P1 122.58(13) . . ?
C28 C27 C26 120.37(17) . . ?
C29 C28 C27 120.21(18) . . ?
C30 C29 C28 119.82(18) . . ?
C29 C30 C31 120.40(18) . . ?
C30 C31 C26 120.28(17) . . ?

_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 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_exp_827
_database_code_depnum_ccdc_archive 'CCDC 1870207'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;
_audit_creation_date             2018-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Mn(L1)2
_chemical_formula_moiety         'C62 H68 Mn P2'
_chemical_formula_sum            'C62 H68 Mn P2'
_chemical_formula_weight         930.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Mg Mn P N Cl'
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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   13.5013(2)
_cell_length_b                   13.5013(2)
_cell_length_c                   27.8106(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5069.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18888
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.2070
_cell_measurement_theta_min      3.9690
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_preparation       'MnCl2 + 2L1K'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72701
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  -4.00   0.50    7.87    --   -1.60 -57.00  60.00  170
  2  ω    -33.00   2.00   0.50    7.87    --   -1.60 -82.00   0.00   70
  3  ω    -88.00   6.00   0.50    7.87    --    1.90 -38.00 120.00  188
  4  ω     -6.00  80.00   0.50    7.87    --    1.90  38.00  30.00  172
  5  ω    -46.00 -11.00   0.50    7.87    --    1.90 -77.00 -90.00   70
  6  ω     -7.00  27.00   0.50    7.87    --    1.90 -77.00 -90.00   68
  7  ω    -32.00  14.00   0.50    7.87    --    1.90 -77.00-150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0217810000
_diffrn_orient_matrix_UB_12      -0.0450588000
_diffrn_orient_matrix_UB_13      0.0077427000
_diffrn_orient_matrix_UB_21      -0.0418783000
_diffrn_orient_matrix_UB_22      0.0264416000
_diffrn_orient_matrix_UB_23      0.0084868000
_diffrn_orient_matrix_UB_31      -0.0230740000
_diffrn_orient_matrix_UB_32      -0.0054788000
_diffrn_orient_matrix_UB_33      -0.0227723000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4849
_reflns_number_total             4987
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.498
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.074
_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)+(0.0561P)²+1.8963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C30(H30A,H30B), C26(H26A,H26B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C10(H10), C9(H9), C17(H17), C19(H19), C13(H13), C14(H14),
 C15(H15), C16(H16), C23(H23), C21(H21), C20(H20), C22(H22)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C)
;
_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
Mn1 Mn 0.500000 0.500000 0.32015(2) 0.02815(15) Uani 1 2 d S T P . .
P1 P 0.28623(5) 0.19894(5) 0.37306(3) 0.03428(18) Uani 1 1 d . . . . .
C7 C 0.3811(2) 0.2444(2) 0.41573(10) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.43884(19) 0.3284(2) 0.40323(10) 0.0261(5) Uani 1 1 d . . . . .
C4 C 0.4240(3) 0.4003(2) 0.27378(12) 0.0399(7) Uani 1 1 d . . . . .
C8 C 0.3993(2) 0.1976(2) 0.45946(11) 0.0327(6) Uani 1 1 d . . . . .
H8 H 0.361558 0.142672 0.467971 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5096(2) 0.36194(19) 0.43573(10) 0.0304(6) Uani 1 1 d . . . . .
H11 H 0.545787 0.418550 0.428338 0.036 Uiso 1 1 calc R . . . .
C24 C 0.2866(2) 0.4992(2) 0.38193(11) 0.0355(6) Uani 1 1 d . . . . .
H24A H 0.314504 0.486121 0.413420 0.043 Uiso 1 1 calc R . . . .
H24B H 0.224079 0.463973 0.380134 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3552(3) 0.4690(2) 0.29413(12) 0.0389(7) Uani 1 1 d . . . . .
C5 C 0.4678(2) 0.3449(2) 0.31140(11) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.3552(2) 0.4553(2) 0.34486(11) 0.0311(6) Uani 1 1 d . . . . .
C1 C 0.4249(2) 0.3782(2) 0.35568(10) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.5278(2) 0.3138(2) 0.47864(11) 0.0338(6) Uani 1 1 d . . . . .
H10 H 0.576877 0.336673 0.499325 0.041 Uiso 1 1 calc R . . . .
C9 C 0.4722(2) 0.2307(2) 0.49061(10) 0.0335(6) Uani 1 1 d . . . . .
H9 H 0.483854 0.197524 0.519371 0.040 Uiso 1 1 calc R . . . .
C25 C 0.2642(2) 0.6103(2) 0.37884(14) 0.0429(7) Uani 1 1 d . . . . .
H25A H 0.225920 0.623434 0.350458 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.325220 0.646625 0.377418 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.227376 0.630355 0.406723 0.064 Uiso 1 1 calc GR . . . .
C30 C 0.5418(3) 0.2616(2) 0.30634(13) 0.0422(7) Uani 1 1 d . . . . .
H30A H 0.574236 0.251448 0.337074 0.051 Uiso 1 1 calc R . . . .
H30B H 0.592164 0.281215 0.283356 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2640(3) 0.0723(2) 0.39582(12) 0.0417(7) Uani 1 1 d . . . . .
C12 C 0.1746(2) 0.2643(2) 0.39410(12) 0.0373(7) Uani 1 1 d . . . . .
C17 C 0.1533(2) 0.2845(3) 0.44120(14) 0.0465(8) Uani 1 1 d . . . . .
H17 H 0.196845 0.264204 0.465141 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3409(3) 0.0034(3) 0.39322(13) 0.0552(9) Uani 1 1 d . . . . .
H19 H 0.402246 0.023104 0.381393 0.066 Uiso 1 1 calc R . . . .
C26 C 0.2866(3) 0.5336(3) 0.26492(15) 0.0552(10) Uani 1 1 d . . . . .
H26A H 0.310723 0.537529 0.232116 0.066 Uiso 1 1 calc R . . . .
H26B H 0.286371 0.600072 0.278199 0.066 Uiso 1 1 calc R . . . .
C13 C 0.1085(3) 0.2959(3) 0.35845(14) 0.0511(9) Uani 1 1 d . . . . .
H13 H 0.121024 0.281782 0.326296 0.061 Uiso 1 1 calc R . . . .
C31 C 0.4971(4) 0.1646(3) 0.29015(15) 0.0591(10) Uani 1 1 d . . . . .
H31A H 0.478773 0.169219 0.256867 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.439321 0.150441 0.309093 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.544644 0.112387 0.294199 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.0236(3) 0.3486(3) 0.3714(2) 0.0690(12) Uani 1 1 d . . . . .
H14 H -0.019363 0.371539 0.347762 0.083 Uiso 1 1 calc R . . . .
C15 C 0.0039(3) 0.3663(3) 0.41865(19) 0.0683(12) Uani 1 1 d . . . . .
H15 H -0.053583 0.400209 0.427016 0.082 Uiso 1 1 calc R . . . .
C16 C 0.0666(3) 0.3353(3) 0.45382(18) 0.0624(11) Uani 1 1 d . . . . .
H16 H 0.052186 0.347733 0.485949 0.075 Uiso 1 1 calc R . . . .
C23 C 0.1738(4) 0.0394(3) 0.4121(2) 0.0697(13) Uani 1 1 d . . . . .
H23 H 0.120855 0.083362 0.413756 0.084 Uiso 1 1 calc R . . . .
C28 C 0.4388(4) 0.3810(3) 0.22055(12) 0.0592(11) Uani 1 1 d . . . . .
H28A H 0.502620 0.349519 0.215695 0.071 Uiso 1 1 calc R . . . .
H28B H 0.439505 0.443758 0.203534 0.071 Uiso 1 1 calc R . . . .
C27 C 0.1810(4) 0.4925(4) 0.2649(2) 0.0871(17) Uani 1 1 d . . . . .
H27A H 0.141614 0.528176 0.242010 0.131 Uiso 1 1 calc GR . . . .
H27B H 0.152697 0.499801 0.296405 0.131 Uiso 1 1 calc GR . . . .
H27C H 0.182384 0.423575 0.256400 0.131 Uiso 1 1 calc GR . . . .
C21 C 0.2377(5) -0.1245(3) 0.42408(19) 0.0817(16) Uani 1 1 d . . . . .
H21 H 0.228983 -0.189910 0.433632 0.098 Uiso 1 1 calc R . . . .
C20 C 0.3277(4) -0.0936(3) 0.40786(17) 0.0691(13) Uani 1 1 d . . . . .
H20 H 0.380474 -0.137903 0.406634 0.083 Uiso 1 1 calc R . . . .
C29 C 0.3580(5) 0.3155(4) 0.19964(17) 0.0802(15) Uani 1 1 d . . . . .
H29A H 0.377076 0.294023 0.168057 0.120 Uiso 1 1 calc GR . . . .
H29B H 0.297297 0.352239 0.197700 0.120 Uiso 1 1 calc GR . . . .
H29C H 0.348693 0.258768 0.219968 0.120 Uiso 1 1 calc GR . . . .
C22 C 0.1598(5) -0.0596(4) 0.4264(3) 0.0917(18) Uani 1 1 d . . . . .
H22 H 0.098278 -0.080830 0.437334 0.110 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 C4 2.128(3) . ?
Mn1 C4 2.128(3) 2_665 ?
Mn1 C3 2.126(3) . ?
Mn1 C3 2.126(3) 2_665 ?
Mn1 C5 2.153(3) 2_665 ?
Mn1 C5 2.153(3) . ?
Mn1 C2 2.158(3) . ?
Mn1 C2 2.158(3) 2_665 ?
Mn1 C1 2.170(3) . ?
Mn1 C1 2.170(3) 2_665 ?
P1 C7 1.851(3) . ?
P1 C18 1.847(4) . ?
P1 C12 1.842(3) . ?
C7 C6 1.419(4) . ?
C7 C8 1.392(4) . ?
C6 C11 1.391(4) . ?
C6 C1 1.496(4) . ?
C4 C3 1.430(5) . ?
C4 C5 1.415(4) . ?
C4 C28 1.516(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.381(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C2 1.508(4) . ?
C24 C25 1.532(4) . ?
C3 C2 1.423(4) . ?
C3 C26 1.509(4) . ?
C5 C1 1.434(4) . ?
C5 C30 1.511(4) . ?
C2 C1 1.434(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.391(4) . ?
C9 H9 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.511(5) . ?
C18 C19 1.396(5) . ?
C18 C23 1.374(6) . ?
C12 C17 1.369(5) . ?
C12 C13 1.401(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.400(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.531(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.363(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(6) . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.407(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.521(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.362(8) . ?
C21 C22 1.369(8) . ?
C20 H20 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C22 H22 0.9300 . ?

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
C4 Mn1 C4 105.39(19) 2_665 . ?
C4 Mn1 C5 130.11(12) . 2_665 ?
C4 Mn1 C5 38.61(12) . . ?
C4 Mn1 C5 38.61(12) 2_665 2_665 ?
C4 Mn1 C5 130.12(12) 2_665 . ?
C4 Mn1 C2 143.77(12) 2_665 . ?
C4 Mn1 C2 143.77(13) . 2_665 ?
C4 Mn1 C2 65.13(12) 2_665 2_665 ?
C4 Mn1 C2 65.12(12) . . ?
C4 Mn1 C1 168.74(12) 2_665 . ?
C4 Mn1 C1 168.74(12) . 2_665 ?
C4 Mn1 C1 64.61(12) 2_665 2_665 ?
C4 Mn1 C1 64.61(12) . . ?
C3 Mn1 C4 39.29(13) 2_665 2_665 ?
C3 Mn1 C4 39.29(13) . . ?
C3 Mn1 C4 111.18(13) . 2_665 ?
C3 Mn1 C4 111.18(13) 2_665 . ?
C3 Mn1 C3 140.20(19) 2_665 . ?
C3 Mn1 C5 65.45(12) . . ?
C3 Mn1 C5 109.79(12) 2_665 . ?
C3 Mn1 C5 109.78(12) . 2_665 ?
C3 Mn1 C5 65.45(12) 2_665 2_665 ?
C3 Mn1 C2 175.00(12) . 2_665 ?
C3 Mn1 C2 38.79(12) 2_665 2_665 ?
C3 Mn1 C2 175.00(11) 2_665 . ?
C3 Mn1 C2 38.79(12) . . ?
C3 Mn1 C1 137.21(12) . 2_665 ?
C3 Mn1 C1 137.21(12) 2_665 . ?
C3 Mn1 C1 64.92(12) . . ?
C3 Mn1 C1 64.92(11) 2_665 2_665 ?
C5 Mn1 C5 167.01(16) 2_665 . ?
C5 Mn1 C2 119.42(11) . 2_665 ?
C5 Mn1 C2 65.22(11) . . ?
C5 Mn1 C2 119.42(11) 2_665 . ?
C5 Mn1 C2 65.22(11) 2_665 2_665 ?
C5 Mn1 C1 152.01(11) . 2_665 ?
C5 Mn1 C1 152.01(11) 2_665 . ?
C5 Mn1 C1 38.74(11) 2_665 2_665 ?
C5 Mn1 C1 38.74(11) . . ?
C2 Mn1 C2 142.86(16) . 2_665 ?
C2 Mn1 C1 38.70(10) . . ?
C2 Mn1 C1 38.70(10) 2_665 2_665 ?
C2 Mn1 C1 119.37(11) . 2_665 ?
C2 Mn1 C1 119.37(11) 2_665 . ?
C1 Mn1 C1 125.82(15) 2_665 . ?
C18 P1 C7 101.50(14) . . ?
C12 P1 C7 101.77(13) . . ?
C12 P1 C18 101.64(16) . . ?
C6 C7 P1 119.2(2) . . ?
C8 C7 P1 122.1(2) . . ?
C8 C7 C6 118.7(3) . . ?
C7 C6 C1 120.5(2) . . ?
C11 C6 C7 118.6(3) . . ?
C11 C6 C1 121.0(2) . . ?
C3 C4 Mn1 70.29(18) . . ?
C3 C4 C28 125.7(3) . . ?
C5 C4 Mn1 71.65(18) . . ?
C5 C4 C3 108.8(3) . . ?
C5 C4 C28 125.2(3) . . ?
C28 C4 Mn1 129.5(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C6 C11 H11 119.0 . . ?
C10 C11 C6 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
H24A C24 H24B 107.2 . . ?
C2 C24 H24A 107.8 . . ?
C2 C24 H24B 107.8 . . ?
C2 C24 C25 117.9(3) . . ?
C25 C24 H24A 107.8 . . ?
C25 C24 H24B 107.8 . . ?
C4 C3 Mn1 70.42(19) . . ?
C4 C3 C26 124.1(3) . . ?
C2 C3 Mn1 71.82(17) . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 C26 127.5(3) . . ?
C26 C3 Mn1 129.3(2) . . ?
C4 C5 Mn1 69.74(18) . . ?
C4 C5 C1 107.5(3) . . ?
C4 C5 C30 126.9(3) . . ?
C1 C5 Mn1 71.28(16) . . ?
C1 C5 C30 125.5(3) . . ?
C30 C5 Mn1 127.0(2) . . ?
C24 C2 Mn1 131.6(2) . . ?
C3 C2 Mn1 69.39(18) . . ?
C3 C2 C24 128.8(3) . . ?
C3 C2 C1 107.6(3) . . ?
C1 C2 Mn1 71.10(16) . . ?
C1 C2 C24 123.0(3) . . ?
C6 C1 Mn1 133.19(19) . . ?
C5 C1 Mn1 69.99(16) . . ?
C5 C1 C6 124.6(3) . . ?
C5 C1 C2 108.2(3) . . ?
C2 C1 Mn1 70.20(16) . . ?
C2 C1 C6 126.5(3) . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C30 H30A 108.7 . . ?
C5 C30 H30B 108.7 . . ?
C5 C30 C31 114.1(3) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C19 C18 P1 118.6(3) . . ?
C23 C18 P1 123.8(3) . . ?
C23 C18 C19 117.4(4) . . ?
C17 C12 P1 124.9(3) . . ?
C17 C12 C13 118.9(3) . . ?
C13 C12 P1 116.3(3) . . ?
C12 C17 H17 119.6 . . ?
C12 C17 C16 120.9(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C3 C26 H26A 109.4 . . ?
C3 C26 H26B 109.4 . . ?
C3 C26 C27 111.2(3) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C18 C23 H23 119.4 . . ?
C18 C23 C22 121.3(5) . . ?
C22 C23 H23 119.4 . . ?
C4 C28 H28A 109.2 . . ?
C4 C28 H28B 109.2 . . ?
C4 C28 C29 112.2(4) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.163
_oxdiff_exptl_absorpt_empirical_full_min 0.777
