#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:15:27 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560222.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_1560222
loop_
_publ_author_name
'Wagner, Hannah K.'
'Wadepohl, Hubert'
'Ballmann, Joachim'
_publ_section_title
;
 A 2,2′-diphosphinotolane as a versatile precursor for the
 synthesis of P-ylidic mesoionic carbenes via reversible C--P bond
 formation
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3693
_journal_page_last               3701
_journal_paper_doi               10.1039/D0SC06128J
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C29 H36 Br Mn O3 P2, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C30.5 H39 Br Cl3 Mn O3 P2'
_chemical_formula_weight         756.75
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ba_hw17
_audit_creation_date             2020-04-28
_audit_creation_method
;
encif (version 1.112)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.303(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.120(5)
_cell_length_b                   18.798(8)
_cell_length_c                   15.683(6)
_cell_measurement_reflns_used    35926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.18
_cell_measurement_theta_min      2.58
_cell_volume                     3329(2)
_computing_cell_refinement
;
SAINT (see _computing_data_reduction).
Standard uncertainties of the cell constants include systematic error
contributions from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT V8.38A (Bruker AXS, 1997-2013),SADABS-2016_2 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_collimation    'monocapillary collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.454
_diffrn_reflns_theta_min         1.765
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'fine focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.4949
_exptl_absorpt_correction_T_min  0.4307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         11356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0285
_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)+(0.0410P)²+2.5829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9967
_reflns_number_total             11356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06128j2.cif
_cod_data_source_block           ba_hw17
_cod_depositor_comments
'Adding full bibliography for 1560218--1560233.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30.50 H39 Br Cl3 Mn O3 P2'
_cod_database_code               1560222
_audit_block_refno               3364
_audit_block_usercomment         HW122
_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.
;
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.522
_shelxl_version_number           2018/3
_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. Others
 Fixed Sof: Cl3A(0.5) Cl3B(0.5) C61(0.5) H61A(0.5) H61B(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C61(H61A,H61B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
loop_
_symmetry_equiv_pos_as_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
Br Br 0.17898(2) 0.07487(2) 0.41251(2) 0.01534(4) Uani 1 1 d . . . . .
Mn Mn 0.22865(2) 0.10956(2) 0.26862(2) 0.00892(4) Uani 1 1 d . . . . .
P1 P 0.06117(3) 0.33036(2) 0.16695(2) 0.01120(6) Uani 1 1 d . . . . .
P2 P 0.38922(3) 0.17744(2) 0.35580(2) 0.01040(6) Uani 1 1 d . . . . .
O27 O 0.33823(11) -0.03361(6) 0.30843(8) 0.0218(2) Uani 1 1 d . . . . .
O28 O 0.01837(11) 0.04368(7) 0.12939(9) 0.0299(3) Uani 1 1 d . . . . .
O29 O 0.30266(12) 0.12094(6) 0.11298(8) 0.0243(2) Uani 1 1 d . . . . .
C1 C 0.17959(11) 0.26703(7) 0.21394(9) 0.0101(2) Uani 1 1 d . . . . .
C2 C 0.13842(11) 0.20573(7) 0.23988(8) 0.0097(2) Uani 1 1 d . . . . .
C3 C 0.01201(11) 0.21383(7) 0.23258(9) 0.0110(2) Uani 1 1 d . . . . .
C4 C -0.05630(12) 0.16332(8) 0.25570(10) 0.0146(2) Uani 1 1 d . . . . .
H4 H -0.023639 0.118030 0.277885 0.018 Uiso 1 1 calc R U . . .
C5 C -0.17283(12) 0.17906(8) 0.24635(10) 0.0166(3) Uani 1 1 d . . . . .
H5 H -0.218820 0.143917 0.261696 0.020 Uiso 1 1 calc R U . . .
C6 C -0.22270(12) 0.24497(8) 0.21510(10) 0.0168(3) Uani 1 1 d . . . . .
H6 H -0.301473 0.255039 0.210494 0.020 Uiso 1 1 calc R U . . .
C7 C -0.15676(12) 0.29645(8) 0.19046(10) 0.0161(2) Uani 1 1 d . . . . .
H7 H -0.189995 0.341597 0.168137 0.019 Uiso 1 1 calc R U . . .
C8 C -0.04116(11) 0.27999(7) 0.19941(9) 0.0122(2) Uani 1 1 d . . . . .
C9 C 0.30123(11) 0.28612(7) 0.22294(9) 0.0097(2) Uani 1 1 d . . . . .
C10 C 0.40289(11) 0.25524(7) 0.28978(9) 0.0108(2) Uani 1 1 d . . . . .
C11 C 0.51409(11) 0.28444(8) 0.30231(10) 0.0145(2) Uani 1 1 d . . . . .
H11 H 0.582288 0.264736 0.347927 0.017 Uiso 1 1 calc R U . . .
C12 C 0.52814(12) 0.34112(7) 0.25044(10) 0.0152(2) Uani 1 1 d . . . . .
H12 H 0.604433 0.360696 0.261811 0.018 Uiso 1 1 calc R U . . .
C13 C 0.42933(12) 0.36893(7) 0.18168(10) 0.0137(2) Uani 1 1 d . . . . .
H13 H 0.437747 0.406569 0.144072 0.016 Uiso 1 1 calc R U . . .
C14 C 0.31817(12) 0.34114(7) 0.16852(9) 0.0122(2) Uani 1 1 d . . . . .
H14 H 0.251189 0.360075 0.120933 0.015 Uiso 1 1 calc R U . . .
C15 C 0.00612(12) 0.33486(8) 0.04197(10) 0.0159(2) Uani 1 1 d . . . . .
H15 H 0.065366 0.361529 0.023613 0.019 Uiso 1 1 calc R U . . .
C16 C -0.00552(15) 0.25999(9) 0.00176(10) 0.0217(3) Uani 1 1 d . . . . .
H16A H 0.071504 0.236043 0.025613 0.033 Uiso 1 1 calc R U . . .
H16B H -0.032211 0.263009 -0.065079 0.033 Uiso 1 1 calc R U . . .
H16C H -0.063326 0.232893 0.018963 0.033 Uiso 1 1 calc R U . . .
C17 C -0.11204(14) 0.37507(10) 0.00461(12) 0.0250(3) Uani 1 1 d . . . . .
H17A H -0.173271 0.347566 0.016991 0.038 Uiso 1 1 calc R U . . .
H17B H -0.134970 0.381712 -0.061569 0.038 Uiso 1 1 calc R U . . .
H17C H -0.103334 0.421592 0.034543 0.038 Uiso 1 1 calc R U . . .
C18 C 0.07632(13) 0.42028(8) 0.21467(12) 0.0203(3) Uani 1 1 d . . . . .
H18 H -0.005726 0.437586 0.203677 0.024 Uiso 1 1 calc R U . . .
C19 C 0.14033(17) 0.41736(10) 0.31830(13) 0.0301(4) Uani 1 1 d . . . . .
H19A H 0.100737 0.382970 0.344506 0.045 Uiso 1 1 calc R U . . .
H19B H 0.138669 0.464511 0.344454 0.045 Uiso 1 1 calc R U . . .
H19C H 0.222693 0.402712 0.332466 0.045 Uiso 1 1 calc R U . . .
C20 C 0.13248(16) 0.47453(9) 0.16946(16) 0.0306(4) Uani 1 1 d . . . . .
H20A H 0.217362 0.464682 0.187796 0.046 Uiso 1 1 calc R U . . .
H20B H 0.121198 0.522636 0.188958 0.046 Uiso 1 1 calc R U . . .
H20C H 0.094731 0.470898 0.102762 0.046 Uiso 1 1 calc R U . . .
C21 C 0.53728(12) 0.13463(8) 0.38962(10) 0.0170(3) Uani 1 1 d . . . . .
H21 H 0.598345 0.172250 0.416717 0.020 Uiso 1 1 calc R U . . .
C22 C 0.55956(13) 0.10292(9) 0.30759(12) 0.0219(3) Uani 1 1 d . . . . .
H22A H 0.502274 0.064807 0.280690 0.033 Uiso 1 1 calc R U . . .
H22B H 0.640040 0.083519 0.327738 0.033 Uiso 1 1 calc R U . . .
H22C H 0.550644 0.140089 0.261748 0.033 Uiso 1 1 calc R U . . .
C23 C 0.55157(14) 0.07846(9) 0.46342(12) 0.0235(3) Uani 1 1 d . . . . .
H23A H 0.554433 0.101827 0.520045 0.035 Uiso 1 1 calc R U . . .
H23B H 0.625185 0.051969 0.474748 0.035 Uiso 1 1 calc R U . . .
H23C H 0.484256 0.045586 0.442763 0.035 Uiso 1 1 calc R U . . .
C24 C 0.38926(13) 0.21354(8) 0.46572(9) 0.0166(3) Uani 1 1 d . . . . .
H24 H 0.387844 0.171779 0.504801 0.020 Uiso 1 1 calc R U . . .
C25 C 0.49986(16) 0.25696(11) 0.51925(11) 0.0300(4) Uani 1 1 d . . . . .
H25A H 0.570380 0.227017 0.532812 0.045 Uiso 1 1 calc R U . . .
H25B H 0.494020 0.273696 0.576636 0.045 Uiso 1 1 calc R U . . .
H25C H 0.505888 0.297909 0.482514 0.045 Uiso 1 1 calc R U . . .
C26 C 0.27820(15) 0.25681(9) 0.45297(11) 0.0214(3) Uani 1 1 d . . . . .
H26A H 0.279204 0.300425 0.419035 0.032 Uiso 1 1 calc R U . . .
H26B H 0.275879 0.269193 0.512998 0.032 Uiso 1 1 calc R U . . .
H26C H 0.208017 0.228656 0.418683 0.032 Uiso 1 1 calc R U . . .
C27 C 0.29957(12) 0.02264(8) 0.29526(9) 0.0139(2) Uani 1 1 d . . . . .
C28 C 0.09612(13) 0.06864(7) 0.18726(10) 0.0164(3) Uani 1 1 d . . . . .
C29 C 0.27578(12) 0.11934(7) 0.17398(10) 0.0163(3) Uani 1 1 d . . . . .
Cl1 Cl 0.85278(5) 0.38927(3) 0.38176(4) 0.03630(10) Uani 1 1 d . . . . .
Cl2 Cl 0.74880(5) 0.38602(3) 0.52234(4) 0.04018(12) Uani 1 1 d . . . . .
C51 C 0.78475(19) 0.43950(11) 0.44376(13) 0.0328(4) Uani 1 1 d . . . . .
H51A H 0.711750 0.461755 0.400667 0.039 Uiso 1 1 calc R U . . .
H51B H 0.838917 0.478020 0.477198 0.039 Uiso 1 1 calc R U . . .
Cl3A Cl 0.52709(15) 0.52136(10) 0.60454(14) 0.0513(4) Uani 0.5 1 d . . P A -1
Cl3B Cl 0.4700(2) 0.50969(13) 0.40774(15) 0.0646(6) Uani 0.5 1 d . . P A -1
C61 C 0.4603(4) 0.4695(3) 0.5062(4) 0.0429(10) Uani 0.5 1 d . . P A -1
H61A H 0.375874 0.462075 0.497045 0.051 Uiso 0.5 1 calc R U P A -1
H61B H 0.499157 0.422361 0.515148 0.051 Uiso 0.5 1 calc R U P A -1
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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Mn Br 92.03(3) . . ?
C2 Mn Br 97.81(4) . . ?
C2 Mn P2 84.94(4) . . ?
C27 Mn Br 79.42(4) . . ?
C27 Mn P2 97.67(5) . . ?
C27 Mn C2 176.23(6) . . ?
C28 Mn Br 94.49(6) . . ?
C28 Mn P2 170.54(5) . . ?
C28 Mn C2 87.40(6) . . ?
C28 Mn C27 90.26(7) . . ?
C29 Mn Br 170.34(4) . . ?
C29 Mn P2 88.85(5) . . ?
C29 Mn C2 91.85(6) . . ?
C29 Mn C27 90.93(6) . . ?
C29 Mn C28 85.87(7) . . ?
C1 P1 C15 113.27(6) . . ?
C1 P1 C18 119.72(7) . . ?
C8 P1 C1 93.78(7) . . ?
C8 P1 C15 108.13(7) . . ?
C8 P1 C18 110.60(7) . . ?
C15 P1 C18 109.80(7) . . ?
C10 P2 Mn 109.60(5) . . ?
C10 P2 C21 103.32(6) . . ?
C10 P2 C24 105.29(7) . . ?
C21 P2 Mn 116.58(6) . . ?
C24 P2 Mn 117.89(5) . . ?
C24 P2 C21 102.66(7) . . ?
C2 C1 P1 110.72(9) . . ?
C2 C1 C9 129.34(11) . . ?
C9 C1 P1 119.90(9) . . ?
C1 C2 Mn 125.10(9) . . ?
C1 C2 C3 111.24(11) . . ?
C3 C2 Mn 123.18(9) . . ?
C4 C3 C2 126.71(12) . . ?
C4 C3 C8 117.54(12) . . ?
C8 C3 C2 115.75(11) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.16(13) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.33(13) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.80(13) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.34(13) . . ?
C8 C7 H7 120.8 . . ?
C3 C8 P1 107.62(9) . . ?
C7 C8 P1 129.44(11) . . ?
C7 C8 C3 122.81(13) . . ?
C10 C9 C1 122.75(11) . . ?
C14 C9 C1 118.94(11) . . ?
C14 C9 C10 118.10(12) . . ?
C9 C10 P2 120.71(9) . . ?
C11 C10 P2 120.84(10) . . ?
C11 C10 C9 118.42(12) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.34(12) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.27(12) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.32(12) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.38(12) . . ?
C13 C14 H14 118.8 . . ?
P1 C15 H15 108.1 . . ?
C16 C15 P1 110.05(10) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 111.26(13) . . ?
C17 C15 P1 111.01(11) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 106.5 . . ?
C19 C18 P1 109.80(11) . . ?
C19 C18 H18 106.5 . . ?
C19 C18 C20 112.12(15) . . ?
C20 C18 P1 114.83(12) . . ?
C20 C18 H18 106.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 107.7 . . ?
C22 C21 P2 112.09(10) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C23 111.20(14) . . ?
C23 C21 P2 110.30(10) . . ?
C23 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 106.8 . . ?
C25 C24 P2 114.15(11) . . ?
C25 C24 H24 106.8 . . ?
C26 C24 P2 111.85(10) . . ?
C26 C24 H24 106.8 . . ?
C26 C24 C25 110.06(14) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O27 C27 Mn 176.03(13) . . ?
O28 C28 Mn 172.74(15) . . ?
O29 C29 Mn 175.31(13) . . ?
Cl1 C51 Cl2 111.37(12) . . ?
Cl1 C51 H51A 109.4 . . ?
Cl1 C51 H51B 109.4 . . ?
Cl2 C51 H51A 109.4 . . ?
Cl2 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
Cl3A C61 Cl3B 112.1(3) . . ?
Cl3A C61 H61A 109.2 . . ?
Cl3A C61 H61B 109.2 . . ?
Cl3B C61 H61A 109.2 . . ?
Cl3B C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
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
Br Mn 2.6205(9) . ?
Mn P2 2.3134(7) . ?
Mn C2 2.0758(14) . ?
Mn C27 1.8226(15) . ?
Mn C28 1.8195(16) . ?
Mn C29 1.7831(17) . ?
P1 C1 1.8032(14) . ?
P1 C8 1.7757(14) . ?
P1 C15 1.8286(16) . ?
P1 C18 1.8306(16) . ?
P2 C10 1.8339(14) . ?
P2 C21 1.8594(15) . ?
P2 C24 1.8525(16) . ?
O27 C27 1.1446(18) . ?
O28 C28 1.1449(19) . ?
O29 C29 1.117(2) . ?
C1 C2 1.3747(18) . ?
C1 C9 1.4735(18) . ?
C2 C3 1.5021(18) . ?
C3 C4 1.3916(19) . ?
C3 C8 1.4102(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3976(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3913(19) . ?
C9 C10 1.4197(18) . ?
C9 C14 1.4027(18) . ?
C10 C11 1.4014(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3880(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3887(19) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.528(2) . ?
C15 C17 1.535(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.526(3) . ?
C18 C20 1.535(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.528(2) . ?
C21 C23 1.529(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.533(2) . ?
C24 C26 1.522(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 C51 1.760(2) . ?
Cl2 C51 1.763(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl3A C61 1.754(5) . ?
Cl3B C61 1.760(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
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
Mn P2 C10 C9 30.16(12) . . . . ?
Mn P2 C10 C11 -148.10(10) . . . . ?
Mn P2 C21 C22 51.77(11) . . . . ?
Mn P2 C21 C23 -72.72(12) . . . . ?
Mn P2 C24 C25 179.24(11) . . . . ?
Mn P2 C24 C26 -54.97(12) . . . . ?
Mn C2 C3 C4 9.61(19) . . . . ?
Mn C2 C3 C8 -170.92(9) . . . . ?
P1 C1 C2 Mn 164.83(7) . . . . ?
P1 C1 C2 C3 -7.36(13) . . . . ?
P1 C1 C9 C10 153.14(10) . . . . ?
P1 C1 C9 C14 -21.49(16) . . . . ?
P2 C10 C11 C12 176.83(11) . . . . ?
C1 P1 C8 C3 -7.86(10) . . . . ?
C1 P1 C8 C7 176.27(14) . . . . ?
C1 P1 C15 C16 42.68(12) . . . . ?
C1 P1 C15 C17 166.29(10) . . . . ?
C1 P1 C18 C19 -37.52(15) . . . . ?
C1 P1 C18 C20 89.89(14) . . . . ?
C1 C2 C3 C4 -178.02(13) . . . . ?
C1 C2 C3 C8 1.45(16) . . . . ?
C1 C9 C10 P2 11.35(17) . . . . ?
C1 C9 C10 C11 -170.34(12) . . . . ?
C1 C9 C14 C13 170.83(12) . . . . ?
C2 C1 C9 C10 -24.2(2) . . . . ?
C2 C1 C9 C14 161.14(13) . . . . ?
C2 C3 C4 C5 179.04(13) . . . . ?
C2 C3 C8 P1 5.20(14) . . . . ?
C2 C3 C8 C7 -178.60(13) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C3 C8 P1 -175.28(10) . . . . ?
C4 C3 C8 C7 0.9(2) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C6 C7 C8 P1 175.04(11) . . . . ?
C6 C7 C8 C3 -0.3(2) . . . . ?
C8 P1 C1 C2 9.08(10) . . . . ?
C8 P1 C1 C9 -168.74(11) . . . . ?
C8 P1 C15 C16 -59.81(12) . . . . ?
C8 P1 C15 C17 63.80(12) . . . . ?
C8 P1 C18 C19 69.68(13) . . . . ?
C8 P1 C18 C20 -162.91(12) . . . . ?
C8 C3 C4 C5 -0.4(2) . . . . ?
C9 C1 C2 Mn -17.61(19) . . . . ?
C9 C1 C2 C3 170.20(12) . . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
C10 P2 C21 C22 -68.49(12) . . . . ?
C10 P2 C21 C23 167.02(11) . . . . ?
C10 P2 C24 C25 -58.21(13) . . . . ?
C10 P2 C24 C26 67.59(12) . . . . ?
C10 C9 C14 C13 -4.06(19) . . . . ?
C10 C11 C12 C13 -1.9(2) . . . . ?
C11 C12 C13 C14 2.3(2) . . . . ?
C12 C13 C14 C9 0.7(2) . . . . ?
C14 C9 C10 P2 -173.97(10) . . . . ?
C14 C9 C10 C11 4.34(19) . . . . ?
C15 P1 C1 C2 -102.50(10) . . . . ?
C15 P1 C1 C9 79.68(12) . . . . ?
C15 P1 C8 C3 108.13(10) . . . . ?
C15 P1 C8 C7 -67.74(15) . . . . ?
C15 P1 C18 C19 -171.07(12) . . . . ?
C15 P1 C18 C20 -43.66(14) . . . . ?
C18 P1 C1 C2 125.43(11) . . . . ?
C18 P1 C1 C9 -52.40(13) . . . . ?
C18 P1 C8 C3 -131.61(10) . . . . ?
C18 P1 C8 C7 52.52(15) . . . . ?
C18 P1 C15 C16 179.43(10) . . . . ?
C18 P1 C15 C17 -56.95(13) . . . . ?
C21 P2 C10 C9 155.07(11) . . . . ?
C21 P2 C10 C11 -23.19(13) . . . . ?
C21 P2 C24 C25 49.62(14) . . . . ?
C21 P2 C24 C26 175.42(11) . . . . ?
C24 P2 C10 C9 -97.58(11) . . . . ?
C24 P2 C10 C11 84.16(12) . . . . ?
C24 P2 C21 C22 -177.81(11) . . . . ?
C24 P2 C21 C23 57.70(13) . . . . ?
