#------------------------------------------------------------------------------
#$Date: 2021-09-03 22:39:10 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4518980
loop_
_publ_author_name
'Zhou, Quan-Quan'
'Zou, You-Quan'
'Kar, Sayan'
'Diskin-Posner, Yael'
'Ben-David, Yehoshoa'
'Milstein, David'
_publ_section_title
;
 Manganese-Pincer-Catalyzed Nitrile Hydration, α-Deuteration, and
 α-Deuterated Amide Formation via Metal Ligand Cooperation
;
_journal_issue                   16
_journal_name_full               'ACS Catalysis'
_journal_page_first              10239
_journal_page_last               10245
_journal_paper_doi               10.1021/acscatal.1c01748
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C32 H46 F Mn N2 O2 P2'
_chemical_formula_sum            'C32 H46 F Mn N2 O2 P2'
_chemical_formula_weight         626.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.05.01 svn.r6f5a8f70 for OlexSys, GUI svn.r6320)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.703(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6518(2)
_cell_length_b                   15.3285(3)
_cell_length_c                   16.7761(4)
_cell_measurement_reflns_used    14180
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      78.9780
_cell_measurement_theta_min      3.5650
_cell_volume                     3146.91(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      4.00 135.00   0.50    1.00    --   45.20  57.00   0.00  262
  2  ω      4.00 135.00   0.50    1.00    --   45.20  57.00 150.00  262
  3  ω      4.00 135.00   0.50    1.00    --   45.20  57.00  90.00  262
  4  ω      1.00 135.00   0.50    1.00    --   45.20  77.00-150.00  268
  5  ω      1.00 135.00   0.50    1.00    --   45.20  77.00  90.00  268
  6  ω    -44.00  90.00   0.50    1.00    --   45.20 -77.00-180.00  268
  7  ω     25.00 193.00   0.50   13.00    --  114.00   0.00-180.00  336
  8  ω    100.00 126.00   0.50   13.00    --  114.00 -75.00 -77.00   52
  9  ω     25.00 160.00   0.50   13.00    --  114.00 -50.00 -90.00  270
 10  ω     25.00  82.00   0.50   13.00    --  114.00 -75.00 -77.00  114
 11  ω    118.00 158.00   0.50   13.00    --  114.00  38.00  30.00   80
 12  ω     59.00 183.00   0.50   13.00    --  114.00  38.00  60.00  248
 13  ω     42.00 137.00   0.50   13.00    --  114.00 -64.00 120.00  190
 14  ω     56.00  85.00   0.50   13.00    --  114.00  38.00  30.00   58
 15  ω     25.00 161.00   0.50   13.00    --  114.00 -82.00 120.00  272
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0336847000
_diffrn_orient_matrix_UB_12      -0.0809965000
_diffrn_orient_matrix_UB_13      -0.0548468000
_diffrn_orient_matrix_UB_21      -0.1211628000
_diffrn_orient_matrix_UB_22      0.0199754000
_diffrn_orient_matrix_UB_23      -0.0061729000
_diffrn_orient_matrix_UB_31      -0.0056796000
_diffrn_orient_matrix_UB_32      0.0560164000
_diffrn_orient_matrix_UB_33      -0.0772719000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27152
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         3.612
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0388
_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)+(0.0610P)²+1.1535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5900
_reflns_number_total             6430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01748_si_004.cif
_cod_data_source_block           m2280
_cod_original_cell_volume        3146.90(12)
_cod_database_code               4518980
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C25H27F1N2O2P2Mn
_chemical_oxdiff_usercomment     'Quan Quan'
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C26(H26), C28(H28), C29(H29), C30(H30)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C)
;
_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 2.511
_oxdiff_exptl_absorpt_empirical_full_min 0.593
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.69004(2) 0.46412(2) 0.79372(2) 0.01209(9) Uani 1 1 d . . . . .
P1 P 0.86903(3) 0.43662(3) 0.79371(3) 0.01404(11) Uani 1 1 d . . . . .
P2 P 0.50091(3) 0.46955(3) 0.75575(3) 0.01336(11) Uani 1 1 d . . . . .
F1 F 0.92642(13) 0.59453(11) 0.42914(9) 0.0423(4) Uani 1 1 d . . . . .
O1 O 0.70771(14) 0.58767(12) 0.93069(10) 0.0343(4) Uani 1 1 d . . . . .
O2 O 0.70154(12) 0.32430(11) 0.91538(10) 0.0286(3) Uani 1 1 d . . . . .
N1 N 0.65868(12) 0.38433(10) 0.69163(9) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.71447(12) 0.55501(10) 0.71079(10) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.82978(14) 0.43988(13) 0.67890(11) 0.0169(4) Uani 1 1 d . . . . .
H1 H 0.890643 0.431672 0.653325 0.020 Uiso 1 1 calc R U . . .
C2 C 0.73600(15) 0.37873(12) 0.64884(11) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.72249(16) 0.32514(13) 0.58031(12) 0.0201(4) Uani 1 1 d . . . . .
H3 H 0.776217 0.322028 0.551491 0.024 Uiso 1 1 calc R U . . .
C4 C 0.62765(16) 0.27635(13) 0.55556(12) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.618362 0.237968 0.511388 0.026 Uiso 1 1 calc R U . . .
C5 C 0.54669(15) 0.28532(13) 0.59730(12) 0.0199(4) Uani 1 1 d . . . . .
H5 H 0.481752 0.254182 0.580403 0.024 Uiso 1 1 calc R U . . .
C6 C 0.56322(14) 0.34084(12) 0.66417(11) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.47660(14) 0.35984(12) 0.70823(11) 0.0160(3) Uani 1 1 d . . . . .
H7A H 0.478634 0.316246 0.750510 0.019 Uiso 1 1 calc R U . . .
H7B H 0.405097 0.357886 0.669652 0.019 Uiso 1 1 calc R U . . .
C8 C 0.98172(15) 0.52300(13) 0.82429(12) 0.0195(4) Uani 1 1 d . . . . .
C9 C 1.06771(16) 0.49983(15) 0.90396(13) 0.0239(4) Uani 1 1 d . . . . .
H9A H 1.031947 0.486703 0.946611 0.036 Uiso 1 1 calc R U . . .
H9B H 1.116238 0.548374 0.920598 0.036 Uiso 1 1 calc R U . . .
H9C H 1.108712 0.449920 0.894468 0.036 Uiso 1 1 calc R U . . .
C10 C 1.03996(16) 0.53633(14) 0.75562(13) 0.0231(4) Uani 1 1 d . . . . .
H10A H 1.062444 0.480819 0.739114 0.035 Uiso 1 1 calc R U . . .
H10B H 1.102952 0.572682 0.775396 0.035 Uiso 1 1 calc R U . . .
H10C H 0.990997 0.563842 0.709271 0.035 Uiso 1 1 calc R U . . .
C11 C 0.93095(16) 0.61015(14) 0.84186(14) 0.0256(4) Uani 1 1 d . . . . .
H11A H 0.874134 0.626812 0.794584 0.038 Uiso 1 1 calc R U . . .
H11B H 0.986345 0.654480 0.853388 0.038 Uiso 1 1 calc R U . . .
H11C H 0.900774 0.603378 0.888544 0.038 Uiso 1 1 calc R U . . .
C12 C 0.93212(15) 0.32499(13) 0.82190(12) 0.0190(4) Uani 1 1 d . . . . .
C13 C 1.03232(16) 0.30848(14) 0.78799(13) 0.0252(4) Uani 1 1 d . . . . .
H13A H 1.012450 0.316301 0.729296 0.038 Uiso 1 1 calc R U . . .
H13B H 1.057892 0.249919 0.800880 0.038 Uiso 1 1 calc R U . . .
H13C H 1.089212 0.348888 0.812620 0.038 Uiso 1 1 calc R U . . .
C14 C 0.96253(16) 0.31344(15) 0.91653(13) 0.0250(4) Uani 1 1 d . . . . .
H14A H 1.028315 0.345261 0.940386 0.038 Uiso 1 1 calc R U . . .
H14B H 0.973885 0.252680 0.929830 0.038 Uiso 1 1 calc R U . . .
H14C H 0.904286 0.335210 0.938151 0.038 Uiso 1 1 calc R U . . .
C15 C 0.84819(16) 0.25365(13) 0.78543(13) 0.0223(4) Uani 1 1 d . . . . .
H15A H 0.780388 0.266047 0.798923 0.034 Uiso 1 1 calc R U . . .
H15B H 0.875241 0.198029 0.808001 0.034 Uiso 1 1 calc R U . . .
H15C H 0.836563 0.252363 0.726628 0.034 Uiso 1 1 calc R U . . .
C16 C 0.41597(15) 0.46461(13) 0.83400(12) 0.0179(4) Uani 1 1 d . . . . .
C17 C 0.39558(17) 0.55692(14) 0.86208(13) 0.0242(4) Uani 1 1 d . . . . .
H17A H 0.464013 0.586985 0.880460 0.036 Uiso 1 1 calc R U . . .
H17B H 0.360609 0.553404 0.906506 0.036 Uiso 1 1 calc R U . . .
H17C H 0.349360 0.588139 0.816845 0.036 Uiso 1 1 calc R U . . .
C18 C 0.47909(15) 0.41429(14) 0.91047(12) 0.0215(4) Uani 1 1 d . . . . .
H18A H 0.494305 0.356329 0.894746 0.032 Uiso 1 1 calc R U . . .
H18B H 0.435888 0.411256 0.949879 0.032 Uiso 1 1 calc R U . . .
H18C H 0.546548 0.443817 0.934576 0.032 Uiso 1 1 calc R U . . .
C19 C 0.30724(15) 0.41621(15) 0.80165(13) 0.0245(4) Uani 1 1 d . . . . .
H19A H 0.265553 0.444409 0.752612 0.037 Uiso 1 1 calc R U . . .
H19B H 0.266695 0.417075 0.842874 0.037 Uiso 1 1 calc R U . . .
H19C H 0.321504 0.356894 0.789254 0.037 Uiso 1 1 calc R U . . .
C20 C 0.43303(15) 0.54833(13) 0.67108(12) 0.0189(4) Uani 1 1 d . . . . .
C21 C 0.30777(16) 0.54778(15) 0.64633(13) 0.0249(4) Uani 1 1 d . . . . .
H21A H 0.282150 0.489627 0.631307 0.037 Uiso 1 1 calc R U . . .
H21B H 0.281839 0.586109 0.600253 0.037 Uiso 1 1 calc R U . . .
H21C H 0.280891 0.567241 0.691912 0.037 Uiso 1 1 calc R U . . .
C22 C 0.47490(17) 0.64053(13) 0.69834(13) 0.0230(4) Uani 1 1 d . . . . .
H22A H 0.450644 0.657202 0.745941 0.034 Uiso 1 1 calc R U . . .
H22B H 0.446891 0.680997 0.654382 0.034 Uiso 1 1 calc R U . . .
H22C H 0.553315 0.640947 0.711717 0.034 Uiso 1 1 calc R U . . .
C23 C 0.47091(17) 0.52408(13) 0.59372(12) 0.0212(4) Uani 1 1 d . . . . .
H23A H 0.549292 0.522312 0.607141 0.032 Uiso 1 1 calc R U . . .
H23B H 0.444839 0.566931 0.551585 0.032 Uiso 1 1 calc R U . . .
H23C H 0.442217 0.467853 0.574173 0.032 Uiso 1 1 calc R U . . .
C24 C 0.77542(15) 0.53221(12) 0.66510(12) 0.0173(4) Uani 1 1 d . . . . .
C25 C 0.79073(15) 0.58753(13) 0.59536(12) 0.0195(4) Uani 1 1 d . . . . .
C26 C 0.85546(17) 0.56333(14) 0.54269(12) 0.0236(4) Uani 1 1 d . . . . .
H26 H 0.893119 0.510634 0.549937 0.028 Uiso 1 1 calc R U . . .
C27 C 0.86229(17) 0.61957(16) 0.47945(13) 0.0273(4) Uani 1 1 d . . . . .
C28 C 0.80914(18) 0.69762(16) 0.46480(13) 0.0297(5) Uani 1 1 d . . . . .
H28 H 0.815065 0.733100 0.421177 0.036 Uiso 1 1 calc R U . . .
C29 C 0.74566(17) 0.72203(15) 0.51782(14) 0.0284(5) Uani 1 1 d . . . . .
H29 H 0.709295 0.775304 0.510217 0.034 Uiso 1 1 calc R U . . .
C30 C 0.73599(16) 0.66789(14) 0.58184(13) 0.0241(4) Uani 1 1 d . . . . .
H30 H 0.692629 0.685079 0.616266 0.029 Uiso 1 1 calc R U . . .
C31 C 0.70416(16) 0.54065(13) 0.87554(13) 0.0205(4) Uani 1 1 d . . . . .
C32 C 0.69145(14) 0.37899(13) 0.86591(12) 0.0185(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 2 5 0.0148
8 -2 -6 0.0188
-1 -6 -8 0.0114
0 5 9 0.0443
0 9 -4 0.0509
0 -9 4 0.0979
3 -7 -7 0.0127
5 3 5 0.0319
-5 -3 -6 0.0114
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 P2 162.48(2) . . ?
N1 Mn1 P1 82.71(4) . . ?
N1 Mn1 P2 79.93(4) . . ?
N2 Mn1 P1 78.84(5) . . ?
N2 Mn1 P2 96.45(5) . . ?
N2 Mn1 N1 82.50(6) . . ?
C31 Mn1 P1 102.38(6) . . ?
C31 Mn1 P2 94.75(6) . . ?
C31 Mn1 N1 173.32(8) . . ?
C31 Mn1 N2 94.17(8) . . ?
C32 Mn1 P1 91.48(6) . . ?
C32 Mn1 P2 92.57(6) . . ?
C32 Mn1 N1 95.58(8) . . ?
C32 Mn1 N2 170.29(7) . . ?
C32 Mn1 C31 88.67(9) . . ?
C1 P1 Mn1 89.49(6) . . ?
C1 P1 C8 104.06(9) . . ?
C1 P1 C12 105.47(9) . . ?
C8 P1 Mn1 122.53(6) . . ?
C12 P1 Mn1 121.11(6) . . ?
C12 P1 C8 108.60(9) . . ?
C7 P2 Mn1 97.63(6) . . ?
C7 P2 C16 101.54(8) . . ?
C7 P2 C20 105.16(9) . . ?
C16 P2 Mn1 122.37(6) . . ?
C20 P2 Mn1 117.96(6) . . ?
C20 P2 C16 108.38(8) . . ?
C2 N1 Mn1 117.74(12) . . ?
C6 N1 Mn1 122.84(12) . . ?
C6 N1 C2 119.36(16) . . ?
C24 N2 Mn1 116.34(13) . . ?
P1 C1 H1 114.6 . . ?
C2 C1 P1 108.18(12) . . ?
C2 C1 H1 114.6 . . ?
C2 C1 C24 103.63(14) . . ?
C24 C1 P1 99.72(12) . . ?
C24 C1 H1 114.6 . . ?
N1 C2 C1 113.54(16) . . ?
N1 C2 C3 121.51(17) . . ?
C3 C2 C1 124.80(16) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.89(17) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.33(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.49(18) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 121.19(16) . . ?
N1 C6 C7 115.96(15) . . ?
C5 C6 C7 122.80(17) . . ?
P2 C7 H7A 109.9 . . ?
P2 C7 H7B 109.9 . . ?
C6 C7 P2 109.05(12) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 P1 112.80(14) . . ?
C9 C8 C11 105.75(17) . . ?
C10 C8 P1 110.97(14) . . ?
C10 C8 C9 108.41(16) . . ?
C10 C8 C11 109.36(17) . . ?
C11 C8 P1 109.37(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 113.01(14) . . ?
C13 C12 C14 110.34(16) . . ?
C13 C12 C15 106.66(16) . . ?
C14 C12 P1 109.80(14) . . ?
C15 C12 P1 109.74(12) . . ?
C15 C12 C14 107.07(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P2 110.16(13) . . ?
C17 C16 C18 107.41(16) . . ?
C17 C16 C19 110.42(16) . . ?
C18 C16 P2 109.40(12) . . ?
C19 C16 P2 112.88(13) . . ?
C19 C16 C18 106.37(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 116.11(14) . . ?
C21 C20 C22 109.89(16) . . ?
C21 C20 C23 106.97(16) . . ?
C22 C20 P2 107.83(13) . . ?
C22 C20 C23 108.38(16) . . ?
C23 C20 P2 107.40(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C1 118.18(16) . . ?
N2 C24 C25 122.43(17) . . ?
C25 C24 C1 119.25(16) . . ?
C26 C25 C24 123.80(18) . . ?
C26 C25 C30 118.35(18) . . ?
C30 C25 C24 117.85(18) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 H26 120.7 . . ?
F1 C27 C26 117.4(2) . . ?
C28 C27 F1 118.57(19) . . ?
C28 C27 C26 124.0(2) . . ?
C27 C28 H28 121.3 . . ?
C27 C28 C29 117.30(19) . . ?
C29 C28 H28 121.3 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.9(2) . . ?
C29 C30 H30 119.5 . . ?
O1 C31 Mn1 175.30(18) . . ?
O2 C32 Mn1 174.41(16) . . ?
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 2.3035(5) . ?
Mn1 P2 2.3161(5) . ?
Mn1 N1 2.0596(15) . ?
Mn1 N2 2.0470(16) . ?
Mn1 C31 1.780(2) . ?
Mn1 C32 1.777(2) . ?
P1 C1 1.8637(19) . ?
P1 C8 1.918(2) . ?
P1 C12 1.8966(19) . ?
P2 C7 1.8531(19) . ?
P2 C16 1.8973(19) . ?
P2 C20 1.896(2) . ?
F1 C27 1.366(3) . ?
O1 C31 1.165(3) . ?
O2 C32 1.164(3) . ?
N1 C2 1.355(2) . ?
N1 C6 1.354(2) . ?
N2 C24 1.267(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.496(3) . ?
C1 C24 1.565(3) . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(3) . ?
C6 C7 1.498(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.536(3) . ?
C8 C10 1.531(3) . ?
C8 C11 1.543(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.536(2) . ?
C12 C14 1.546(3) . ?
C12 C15 1.539(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.534(3) . ?
C16 C18 1.536(3) . ?
C16 C19 1.536(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.533(3) . ?
C20 C22 1.537(3) . ?
C20 C23 1.539(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.497(3) . ?
C25 C26 1.399(3) . ?
C25 C30 1.403(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C27 C28 1.364(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C1 C2 -52.50(12) . . . . ?
Mn1 P1 C1 C24 55.43(10) . . . . ?
Mn1 P1 C12 C13 158.20(12) . . . . ?
Mn1 P1 C12 C14 -78.13(14) . . . . ?
Mn1 P1 C12 C15 39.30(15) . . . . ?
Mn1 P2 C7 C6 -36.94(13) . . . . ?
Mn1 P2 C16 C17 90.49(14) . . . . ?
Mn1 P2 C16 C18 -27.36(16) . . . . ?
Mn1 P2 C16 C19 -145.58(12) . . . . ?
Mn1 P2 C20 C21 178.30(12) . . . . ?
Mn1 P2 C20 C22 -57.94(14) . . . . ?
Mn1 P2 C20 C23 58.68(15) . . . . ?
Mn1 N1 C2 C1 -5.7(2) . . . . ?
Mn1 N1 C2 C3 178.66(14) . . . . ?
Mn1 N1 C6 C5 -177.52(14) . . . . ?
Mn1 N1 C6 C7 5.0(2) . . . . ?
Mn1 N2 C24 C1 -2.8(2) . . . . ?
Mn1 N2 C24 C25 172.93(13) . . . . ?
P1 C1 C2 N1 43.52(18) . . . . ?
P1 C1 C2 C3 -141.04(16) . . . . ?
P1 C1 C24 N2 -41.13(19) . . . . ?
P1 C1 C24 C25 143.04(15) . . . . ?
F1 C27 C28 C29 -179.06(19) . . . . ?
N1 C2 C3 C4 -0.1(3) . . . . ?
N1 C6 C7 P2 24.7(2) . . . . ?
N2 C24 C25 C26 -178.51(19) . . . . ?
N2 C24 C25 C30 0.9(3) . . . . ?
C1 P1 C12 C13 59.21(16) . . . . ?
C1 P1 C12 C14 -177.12(13) . . . . ?
C1 P1 C12 C15 -59.69(15) . . . . ?
C1 C2 C3 C4 -175.20(18) . . . . ?
C1 C24 C25 C26 -2.9(3) . . . . ?
C1 C24 C25 C30 176.53(17) . . . . ?
C2 N1 C6 C5 5.3(3) . . . . ?
C2 N1 C6 C7 -172.10(16) . . . . ?
C2 C1 C24 N2 70.4(2) . . . . ?
C2 C1 C24 C25 -105.41(18) . . . . ?
C2 C3 C4 C5 3.0(3) . . . . ?
C3 C4 C5 C6 -1.8(3) . . . . ?
C4 C5 C6 N1 -2.4(3) . . . . ?
C4 C5 C6 C7 174.82(18) . . . . ?
C5 C6 C7 P2 -152.74(16) . . . . ?
C6 N1 C2 C1 171.55(15) . . . . ?
C6 N1 C2 C3 -4.1(3) . . . . ?
C7 P2 C16 C17 -162.66(14) . . . . ?
C7 P2 C16 C18 79.49(14) . . . . ?
C7 P2 C16 C19 -38.73(16) . . . . ?
C7 P2 C20 C21 70.87(16) . . . . ?
C7 P2 C20 C22 -165.38(12) . . . . ?
C7 P2 C20 C23 -48.76(15) . . . . ?
C8 P1 C1 C2 -176.02(12) . . . . ?
C8 P1 C1 C24 -68.08(12) . . . . ?
C8 P1 C12 C13 -51.84(16) . . . . ?
C8 P1 C12 C14 71.83(15) . . . . ?
C8 P1 C12 C15 -170.74(13) . . . . ?
C12 P1 C1 C2 69.75(13) . . . . ?
C12 P1 C1 C24 177.68(11) . . . . ?
C16 P2 C7 C6 -162.29(13) . . . . ?
C16 P2 C20 C21 -37.10(17) . . . . ?
C16 P2 C20 C22 86.66(14) . . . . ?
C16 P2 C20 C23 -156.73(13) . . . . ?
C20 P2 C7 C6 84.83(14) . . . . ?
C20 P2 C16 C17 -52.22(15) . . . . ?
C20 P2 C16 C18 -170.07(13) . . . . ?
C20 P2 C16 C19 71.71(16) . . . . ?
C24 C1 C2 N1 -61.70(19) . . . . ?
C24 C1 C2 C3 113.7(2) . . . . ?
C24 C25 C26 C27 179.16(18) . . . . ?
C24 C25 C30 C29 -179.37(18) . . . . ?
C25 C26 C27 F1 179.72(18) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C25 C30 C29 0.1(3) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.7515 2.1306 5.2556 -0.1997 0.9493 -0.2427
7.7190 -1.8375 -5.6206 0.1971 -0.9373 0.2875
-0.5326 -5.8583 -8.3126 0.9484 -0.0012 0.3172
0.2985 4.6958 9.1815 -0.8940 0.0010 -0.4481
0.3555 9.0711 -4.4179 -0.5044 0.1654 0.8475
-0.3477 -9.0868 4.3790 0.5075 -0.1664 -0.8454
3.2975 -7.0659 -7.2061 0.8565 -0.4962 0.1423
5.4952 2.8962 5.3566 -0.7135 -0.6410 -0.2829
-5.3831 -2.6572 -5.6323 0.7055 0.6339 0.3169
