#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:07:43 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569723.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_1569723
loop_
_publ_author_name
'Yang, Bo'
'Yan, Suqiong'
'Li, Chengbo'
'Ma, Hui'
'Feng, Fanda'
'Zhang, Yuan'
'Huang, Wei'
_publ_section_title
;
 Mn(iii)-mediated C-P bond activation of diphosphines: toward a highly
 emissive phosphahelicene cation scaffold and modulated circularly
 polarized luminescence.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10446
_journal_page_last               10457
_journal_paper_doi               10.1039/d3sc03201a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C52 H38 Cl4 Mn O9 P2'
_chemical_formula_weight         1065.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.219(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7291(11)
_cell_length_b                   21.4215(19)
_cell_length_c                   19.3277(19)
_cell_measurement_reflns_used    19293
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      107.589
_cell_measurement_theta_min      5.482
_cell_volume                     4662.9(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29732
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         1.452
_diffrn_source                   'in air'
_exptl_absorpt_coefficient_mu    0.640
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       plate
_exptl_crystal_F_000             2180
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0438
_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)+(0.0423P)²+5.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7296
_reflns_number_total             8453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03201a2.cif
_cod_data_source_block           20220118YBSMAO_0m
_cod_depositor_comments
'Adding full bibliography for 1569716--1569732.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569723
_shelx_shelxl_version_number     2014/7
_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_min   0.933
_shelx_estimated_absorpt_t_max   0.939
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'
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 0.04921(4) 0.23231(2) 0.60694(2) 0.02949(12) Uani 1 1 d . . . . .
C1 C 0.3543(2) 0.37179(11) 0.44641(13) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.3507(2) 0.43809(11) 0.45319(12) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.3287(2) 0.45925(11) 0.51535(13) 0.0228(5) Uani 1 1 d . . . . .
C4 C 0.3095(2) 0.41767(13) 0.56609(13) 0.0272(6) Uani 1 1 d . . . . .
C5 C 0.3125(2) 0.35404(13) 0.56013(14) 0.0297(6) Uani 1 1 d . . . . .
H5 H 0.2991 0.3271 0.5961 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3366(2) 0.33106(12) 0.49774(14) 0.0271(6) Uani 1 1 d . . . . .
H6 H 0.3407 0.2873 0.4908 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2870(3) 0.51486(14) 0.60331(14) 0.0336(6) Uani 1 1 d . . . . .
H7A H 0.3444 0.5382 0.6420 0.040 Uiso 1 1 calc R U . . .
H7B H 0.2070 0.5328 0.5971 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3930(2) 0.43249(11) 0.33782(13) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.3720(2) 0.47216(11) 0.39205(12) 0.0201(5) Uani 1 1 d . . . . .
C10 C 0.3778(2) 0.53503(11) 0.37919(13) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.4068(2) 0.55682(11) 0.31852(14) 0.0257(5) Uani 1 1 d . . . . .
C12 C 0.4291(2) 0.51852(12) 0.26700(14) 0.0295(6) Uani 1 1 d . . . . .
H12 H 0.4493 0.5348 0.2262 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4208(2) 0.45442(12) 0.27732(13) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.4343 0.4259 0.2428 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3680(3) 0.63904(12) 0.37896(16) 0.0339(6) Uani 1 1 d . . . . .
H14A H 0.2879 0.6577 0.3607 0.041 Uiso 1 1 calc R U . . .
H14B H 0.4214 0.6704 0.4091 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2599(2) 0.31445(11) 0.30178(14) 0.0237(5) Uani 1 1 d . . . . .
C16 C 0.1688(2) 0.28920(12) 0.32588(16) 0.0310(6) Uani 1 1 d . . . . .
H16 H 0.1741 0.2889 0.3758 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0702(3) 0.26439(13) 0.27623(18) 0.0381(7) Uani 1 1 d . . . . .
H17 H 0.0076 0.2469 0.2923 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0624(3) 0.26495(13) 0.20412(17) 0.0387(7) Uani 1 1 d . . . . .
H18 H -0.0069 0.2492 0.1704 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1541(3) 0.28822(14) 0.18022(16) 0.0379(7) Uani 1 1 d . . . . .
H19 H 0.1491 0.2870 0.1303 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2537(2) 0.31335(12) 0.22865(14) 0.0309(6) Uani 1 1 d . . . . .
H20 H 0.3169 0.3296 0.2123 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5196(2) 0.31315(11) 0.37384(13) 0.0216(5) Uani 1 1 d . . . . .
C22 C 0.5343(2) 0.26716(11) 0.32656(14) 0.0249(5) Uani 1 1 d . . . . .
H22 H 0.4684 0.2532 0.2889 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6457(3) 0.24174(12) 0.33473(15) 0.0302(6) Uani 1 1 d . . . . .
H23 H 0.6565 0.2103 0.3025 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7414(2) 0.26208(13) 0.39000(16) 0.0335(6) Uani 1 1 d . . . . .
H24 H 0.8178 0.2445 0.3954 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7267(2) 0.30770(13) 0.43735(16) 0.0344(6) Uani 1 1 d . . . . .
H25 H 0.7926 0.3212 0.4753 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6157(2) 0.33369(12) 0.42945(14) 0.0295(6) Uani 1 1 d . . . . .
H26 H 0.6052 0.3652 0.4616 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9227(2) 0.44370(11) 0.12990(13) 0.0248(5) Uani 1 1 d . . . . .
C28 C 1.0182(2) 0.45102(12) 0.09822(13) 0.0233(5) Uani 1 1 d . . . . .
C29 C 1.0264(2) 0.40491(12) 0.05056(14) 0.0267(6) Uani 1 1 d . . . . .
C30 C 0.9447(3) 0.35608(12) 0.03404(14) 0.0310(6) Uani 1 1 d . . . . .
C31 C 0.8508(3) 0.35035(13) 0.06225(15) 0.0358(7) Uani 1 1 d . . . . .
H31 H 0.7951 0.3173 0.0487 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8410(3) 0.39582(12) 0.11221(15) 0.0332(6) Uani 1 1 d . . . . .
H32 H 0.7778 0.3937 0.1340 0.040 Uiso 1 1 calc R U . . .
C33 C 1.0809(3) 0.34054(14) -0.02529(17) 0.0430(8) Uani 1 1 d . . . . .
H33A H 1.0691 0.3475 -0.0775 0.052 Uiso 1 1 calc R U . . .
H33B H 1.1471 0.3107 -0.0080 0.052 Uiso 1 1 calc R U . . .
C34 C 1.0501(2) 0.54381(12) 0.17269(13) 0.0246(5) Uani 1 1 d . . . . .
C35 C 1.0889(2) 0.50762(12) 0.12186(13) 0.0231(5) Uani 1 1 d . . . . .
C36 C 1.1827(2) 0.53229(13) 0.10144(14) 0.0289(6) Uani 1 1 d . . . . .
C37 C 1.2336(2) 0.58865(14) 0.12950(15) 0.0323(6) Uani 1 1 d . . . . .
C38 C 1.1951(2) 0.62425(13) 0.17706(15) 0.0329(6) Uani 1 1 d . . . . .
H38 H 1.2309 0.6632 0.1940 0.039 Uiso 1 1 calc R U . . .
C39 C 1.1006(2) 0.60049(12) 0.19944(14) 0.0302(6) Uani 1 1 d . . . . .
H39 H 1.0708 0.6231 0.2330 0.036 Uiso 1 1 calc R U . . .
C40 C 1.3402(3) 0.54817(18) 0.06065(18) 0.0479(8) Uani 1 1 d . . . . .
H40A H 1.3476 0.5605 0.0127 0.057 Uiso 1 1 calc R U . . .
H40B H 1.4130 0.5254 0.0866 0.057 Uiso 1 1 calc R U . . .
C41 C 0.7991(2) 0.55104(11) 0.17378(13) 0.0226(5) Uani 1 1 d . . . . .
C42 C 0.7426(2) 0.56450(13) 0.10169(14) 0.0315(6) Uani 1 1 d . . . . .
H42 H 0.7718 0.5475 0.0645 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6438(3) 0.60277(14) 0.08480(15) 0.0367(7) Uani 1 1 d . . . . .
H43 H 0.6045 0.6119 0.0358 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6024(2) 0.62768(13) 0.13879(16) 0.0325(6) Uani 1 1 d . . . . .
H44 H 0.5349 0.6543 0.1268 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6578(2) 0.61453(13) 0.20983(16) 0.0320(6) Uani 1 1 d . . . . .
H45 H 0.6280 0.6318 0.2466 0.038 Uiso 1 1 calc R U . . .
C46 C 0.7569(2) 0.57618(12) 0.22795(14) 0.0279(6) Uani 1 1 d . . . . .
H46 H 0.7955 0.5672 0.2770 0.034 Uiso 1 1 calc R U . . .
C47 C 0.9713(2) 0.47741(13) 0.28502(14) 0.0305(6) Uani 1 1 d . . . . .
C48 C 0.9552(3) 0.41510(14) 0.30087(17) 0.0414(7) Uani 1 1 d . . . . .
H48 H 0.9223 0.3863 0.2632 0.050 Uiso 1 1 calc R U . . .
C49 C 0.9875(3) 0.39545(17) 0.3719(2) 0.0533(10) Uani 1 1 d . . . . .
H49 H 0.9770 0.3530 0.3830 0.064 Uiso 1 1 calc R U . . .
C50 C 1.0342(3) 0.4366(2) 0.42609(19) 0.0562(10) Uani 1 1 d . . . . .
H50 H 1.0553 0.4227 0.4747 0.067 Uiso 1 1 calc R U . . .
C51 C 1.0511(3) 0.4981(2) 0.41116(17) 0.0531(9) Uani 1 1 d . . . . .
H51 H 1.0843 0.5263 0.4494 0.064 Uiso 1 1 calc R U . . .
C52 C 1.0197(3) 0.51923(16) 0.34019(15) 0.0406(7) Uani 1 1 d . . . . .
H52 H 1.0314 0.5617 0.3297 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl -0.06782(8) 0.30905(4) 0.64235(5) 0.0540(2) Uani 1 1 d . . . . .
Cl2 Cl 0.06196(6) 0.24765(4) 0.48826(4) 0.03612(17) Uani 1 1 d . . . . .
Cl3 Cl -0.03399(10) 0.13204(4) 0.61601(5) 0.0634(3) Uani 1 1 d . . . . .
Cl4 Cl 0.24468(6) 0.23665(3) 0.68530(4) 0.03274(16) Uani 1 1 d . . . . .
O1 O 0.31960(18) 0.51927(8) 0.53716(10) 0.0318(4) Uani 1 1 d . . . . .
O2 O 0.2876(2) 0.45039(10) 0.62181(10) 0.0400(5) Uani 1 1 d . . . . .
O3 O 0.36283(18) 0.58418(8) 0.42057(10) 0.0331(4) Uani 1 1 d . . . . .
O4 O 0.41205(19) 0.62048(8) 0.32000(10) 0.0359(5) Uani 1 1 d . . . . .
O5 O 1.23792(17) 0.50942(10) 0.05287(11) 0.0403(5) Uani 1 1 d . . . . .
O6 O 1.32495(18) 0.60235(11) 0.10066(12) 0.0467(6) Uani 1 1 d . . . . .
O7 O 1.10818(19) 0.39820(9) 0.01288(11) 0.0398(5) Uani 1 1 d . . . . .
O8 O 0.9749(2) 0.31599(9) -0.01308(12) 0.0450(5) Uani 1 1 d . . . . .
O9 O 0.6824(3) 0.40380(17) 0.25024(19) 0.0981(11) Uani 1 1 d . . . . .
H9A H 0.7010 0.3668 0.2418 0.147 Uiso 1 1 d R U . . .
H9B H 0.6355 0.4192 0.2123 0.147 Uiso 1 1 d R U . . .
P1 P 0.38227(5) 0.35310(3) 0.36301(3) 0.01906(14) Uani 1 1 d . . . . .
P2 P 0.93020(6) 0.50452(3) 0.19353(3) 0.02208(15) 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 0.0033 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'
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'
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'
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 Cl2 112.57(3) . . ?
Cl1 Mn1 Cl4 108.92(3) . . ?
Cl2 Mn1 Cl4 107.62(3) . . ?
Cl1 Mn1 Cl3 108.81(4) . . ?
Cl2 Mn1 Cl3 109.55(3) . . ?
Cl4 Mn1 Cl3 109.32(4) . . ?
C6 C1 C2 123.3(2) . . ?
C6 C1 P1 127.76(19) . . ?
C2 C1 P1 108.95(17) . . ?
C3 C2 C1 115.2(2) . . ?
C3 C2 C9 130.9(2) . . ?
C1 C2 C9 113.8(2) . . ?
O1 C3 C2 129.0(2) . . ?
O1 C3 C4 110.1(2) . . ?
C2 C3 C4 120.8(2) . . ?
O2 C4 C5 126.2(2) . . ?
O2 C4 C3 109.3(2) . . ?
C5 C4 C3 124.5(2) . . ?
C4 C5 C6 116.0(2) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 H5 122.0 . . ?
C1 C6 C5 120.2(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O2 C7 O1 107.7(2) . . ?
O2 C7 H7A 110.2 . . ?
O1 C7 H7A 110.2 . . ?
O2 C7 H7B 110.2 . . ?
O1 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C13 C8 C9 123.4(2) . . ?
C13 C8 P1 127.37(19) . . ?
C9 C8 P1 109.17(17) . . ?
C10 C9 C8 115.1(2) . . ?
C10 C9 C2 131.3(2) . . ?
C8 C9 C2 113.5(2) . . ?
O3 C10 C9 129.0(2) . . ?
O3 C10 C11 109.7(2) . . ?
C9 C10 C11 121.2(2) . . ?
O4 C11 C12 126.6(2) . . ?
O4 C11 C10 109.8(2) . . ?
C12 C11 C10 123.6(2) . . ?
C11 C12 C13 116.8(2) . . ?
C11 C12 H12 121.6 . . ?
C13 C12 H12 121.6 . . ?
C8 C13 C12 119.9(2) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O4 C14 O3 107.4(2) . . ?
O4 C14 H14A 110.2 . . ?
O3 C14 H14A 110.2 . . ?
O4 C14 H14B 110.2 . . ?
O3 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C16 C15 C20 120.4(2) . . ?
C16 C15 P1 120.6(2) . . ?
C20 C15 P1 118.9(2) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C22 C21 C26 120.7(2) . . ?
C22 C21 P1 122.53(19) . . ?
C26 C21 P1 116.64(19) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C32 C27 C28 123.3(2) . . ?
C32 C27 P2 127.8(2) . . ?
C28 C27 P2 108.85(18) . . ?
C29 C28 C27 114.8(2) . . ?
C29 C28 C35 131.6(2) . . ?
C27 C28 C35 113.6(2) . . ?
O7 C29 C28 128.7(2) . . ?
O7 C29 C30 109.8(2) . . ?
C28 C29 C30 121.4(2) . . ?
C31 C30 O8 126.7(3) . . ?
C31 C30 C29 123.8(2) . . ?
O8 C30 C29 109.5(2) . . ?
C30 C31 C32 116.4(3) . . ?
C30 C31 H31 121.8 . . ?
C32 C31 H31 121.8 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O8 C33 O7 108.2(2) . . ?
O8 C33 H33A 110.1 . . ?
O7 C33 H33A 110.1 . . ?
O8 C33 H33B 110.1 . . ?
O7 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C39 C34 C35 123.3(2) . . ?
C39 C34 P2 127.7(2) . . ?
C35 C34 P2 108.91(18) . . ?
C36 C35 C34 115.1(2) . . ?
C36 C35 C28 131.0(2) . . ?
C34 C35 C28 113.8(2) . . ?
O5 C36 C35 128.9(2) . . ?
O5 C36 C37 110.1(2) . . ?
C35 C36 C37 120.9(2) . . ?
C38 C37 O6 126.7(3) . . ?
C38 C37 C36 124.2(3) . . ?
O6 C37 C36 109.1(2) . . ?
C37 C38 C39 116.5(2) . . ?
C37 C38 H38 121.7 . . ?
C39 C38 H38 121.7 . . ?
C34 C39 C38 119.9(3) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
O5 C40 O6 107.4(2) . . ?
O5 C40 H40A 110.2 . . ?
O6 C40 H40A 110.2 . . ?
O5 C40 H40B 110.2 . . ?
O6 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C46 C41 C42 120.2(2) . . ?
C46 C41 P2 121.6(2) . . ?
C42 C41 P2 118.05(19) . . ?
C43 C42 C41 119.4(2) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.4(2) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C52 C47 C48 120.1(3) . . ?
C52 C47 P2 119.2(2) . . ?
C48 C47 P2 120.7(2) . . ?
C49 C48 C47 119.5(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.7(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C47 C52 C51 119.0(3) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C3 O1 C7 106.0(2) . . ?
C4 O2 C7 106.7(2) . . ?
C10 O3 C14 105.75(19) . . ?
C11 O4 C14 105.7(2) . . ?
C36 O5 C40 105.2(2) . . ?
C37 O6 C40 106.0(2) . . ?
C29 O7 C33 106.1(2) . . ?
C30 O8 C33 106.2(2) . . ?
H9A O9 H9B 109.5 . . ?
C1 P1 C8 94.47(11) . . ?
C1 P1 C21 113.02(11) . . ?
C8 P1 C21 111.05(11) . . ?
C1 P1 C15 112.76(12) . . ?
C8 P1 C15 111.46(11) . . ?
C21 P1 C15 112.77(11) . . ?
C27 P2 C34 94.58(12) . . ?
C27 P2 C41 112.88(12) . . ?
C34 P2 C41 112.11(12) . . ?
C27 P2 C47 113.10(12) . . ?
C34 P2 C47 111.37(13) . . ?
C41 P2 C47 111.73(12) . . ?
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 Cl1 2.3622(9) . ?
Mn1 Cl2 2.3630(8) . ?
Mn1 Cl4 2.3705(8) . ?
Mn1 Cl3 2.3857(9) . ?
C1 C6 1.380(3) . ?
C1 C2 1.428(3) . ?
C1 P1 1.778(2) . ?
C2 C3 1.374(3) . ?
C2 C9 1.469(3) . ?
C3 O1 1.366(3) . ?
C3 C4 1.389(4) . ?
C4 O2 1.368(3) . ?
C4 C5 1.369(4) . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.426(3) . ?
C7 O1 1.436(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.381(3) . ?
C8 C9 1.423(3) . ?
C8 P1 1.783(2) . ?
C9 C10 1.375(3) . ?
C10 O3 1.363(3) . ?
C10 C11 1.390(3) . ?
C11 O4 1.365(3) . ?
C11 C12 1.371(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O4 1.433(3) . ?
C14 O3 1.435(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.389(4) . ?
C15 C20 1.395(4) . ?
C15 P1 1.788(3) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C26 1.394(4) . ?
C21 P1 1.784(2) . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.380(4) . ?
C27 C28 1.428(3) . ?
C27 P2 1.777(3) . ?
C28 C29 1.372(3) . ?
C28 C35 1.468(4) . ?
C29 O7 1.364(3) . ?
C29 C30 1.394(4) . ?
C30 C31 1.364(4) . ?
C30 O8 1.369(3) . ?
C31 C32 1.399(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O8 1.428(4) . ?
C33 O7 1.428(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.386(4) . ?
C34 C35 1.422(3) . ?
C34 P2 1.779(3) . ?
C35 C36 1.374(4) . ?
C36 O5 1.371(3) . ?
C36 C37 1.388(4) . ?
C37 C38 1.365(4) . ?
C37 O6 1.371(3) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O5 1.432(4) . ?
C40 O6 1.433(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.386(3) . ?
C41 C42 1.396(4) . ?
C41 P2 1.782(3) . ?
C42 C43 1.382(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.387(4) . ?
C47 C48 1.394(4) . ?
C47 P2 1.795(3) . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.361(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?
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
C6 C1 C2 C3 0.3(4) . . . . ?
P1 C1 C2 C3 179.54(18) . . . . ?
C6 C1 C2 C9 180.0(2) . . . . ?
P1 C1 C2 C9 -0.8(3) . . . . ?
C1 C2 C3 O1 -179.8(2) . . . . ?
C9 C2 C3 O1 0.6(4) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C9 C2 C3 C4 179.2(2) . . . . ?
O1 C3 C4 O2 0.0(3) . . . . ?
C2 C3 C4 O2 -178.8(2) . . . . ?
O1 C3 C4 C5 180.0(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
O2 C4 C5 C6 179.8(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
P1 C1 C6 C5 -178.4(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C13 C8 C9 C10 1.9(3) . . . . ?
P1 C8 C9 C10 179.99(18) . . . . ?
C13 C8 C9 C2 -176.7(2) . . . . ?
P1 C8 C9 C2 1.4(2) . . . . ?
C3 C2 C9 C10 0.9(4) . . . . ?
C1 C2 C9 C10 -178.7(2) . . . . ?
C3 C2 C9 C8 179.2(2) . . . . ?
C1 C2 C9 C8 -0.4(3) . . . . ?
C8 C9 C10 O3 -179.5(2) . . . . ?
C2 C9 C10 O3 -1.2(4) . . . . ?
C8 C9 C10 C11 -2.4(3) . . . . ?
C2 C9 C10 C11 175.9(2) . . . . ?
O3 C10 C11 O4 0.5(3) . . . . ?
C9 C10 C11 O4 -177.1(2) . . . . ?
O3 C10 C11 C12 179.0(2) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
O4 C11 C12 C13 178.7(2) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C9 C8 C13 C12 -0.2(4) . . . . ?
P1 C8 C13 C12 -178.0(2) . . . . ?
C11 C12 C13 C8 -1.0(4) . . . . ?
C20 C15 C16 C17 -1.7(4) . . . . ?
P1 C15 C16 C17 174.4(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 2.2(4) . . . . ?
C17 C18 C19 C20 -2.3(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
C16 C15 C20 C19 1.7(4) . . . . ?
P1 C15 C20 C19 -174.5(2) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
P1 C21 C22 C23 174.69(19) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C21 0.4(4) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
P1 C21 C26 C25 -175.3(2) . . . . ?
C32 C27 C28 C29 -2.8(4) . . . . ?
P2 C27 C28 C29 176.73(19) . . . . ?
C32 C27 C28 C35 176.2(2) . . . . ?
P2 C27 C28 C35 -4.3(3) . . . . ?
C27 C28 C29 O7 -178.8(3) . . . . ?
C35 C28 C29 O7 2.5(5) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C35 C28 C29 C30 -177.2(3) . . . . ?
O7 C29 C30 C31 -178.8(3) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
O7 C29 C30 O8 1.8(3) . . . . ?
C28 C29 C30 O8 -178.4(2) . . . . ?
O8 C30 C31 C32 177.1(3) . . . . ?
C29 C30 C31 C32 -2.1(4) . . . . ?
C28 C27 C32 C31 1.6(4) . . . . ?
P2 C27 C32 C31 -177.8(2) . . . . ?
C30 C31 C32 C27 0.9(4) . . . . ?
C39 C34 C35 C36 1.1(4) . . . . ?
P2 C34 C35 C36 -179.29(19) . . . . ?
C39 C34 C35 C28 -176.8(2) . . . . ?
P2 C34 C35 C28 2.8(3) . . . . ?
C29 C28 C35 C36 2.2(5) . . . . ?
C27 C28 C35 C36 -176.5(3) . . . . ?
C29 C28 C35 C34 179.7(3) . . . . ?
C27 C28 C35 C34 1.0(3) . . . . ?
C34 C35 C36 O5 -178.5(3) . . . . ?
C28 C35 C36 O5 -1.1(5) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C28 C35 C36 C37 177.4(3) . . . . ?
O5 C36 C37 C38 177.3(3) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
O5 C36 C37 O6 -1.5(3) . . . . ?
C35 C36 C37 O6 179.8(2) . . . . ?
O6 C37 C38 C39 -179.6(3) . . . . ?
C36 C37 C38 C39 1.8(4) . . . . ?
C35 C34 C39 C38 -0.7(4) . . . . ?
P2 C34 C39 C38 179.8(2) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C46 C41 C42 C43 -0.4(4) . . . . ?
P2 C41 C42 C43 -177.1(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C45 C46 C41 -0.3(4) . . . . ?
C42 C41 C46 C45 0.3(4) . . . . ?
P2 C41 C46 C45 176.9(2) . . . . ?
C52 C47 C48 C49 0.2(4) . . . . ?
P2 C47 C48 C49 -179.9(2) . . . . ?
C47 C48 C49 C50 0.3(5) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C48 C47 C52 C51 -0.4(4) . . . . ?
P2 C47 C52 C51 179.7(2) . . . . ?
C50 C51 C52 C47 0.0(5) . . . . ?
C2 C3 O1 C7 175.7(3) . . . . ?
C4 C3 O1 C7 -3.0(3) . . . . ?
O2 C7 O1 C3 4.8(3) . . . . ?
C5 C4 O2 C7 -177.0(3) . . . . ?
C3 C4 O2 C7 3.0(3) . . . . ?
O1 C7 O2 C4 -4.8(3) . . . . ?
C9 C10 O3 C14 -175.1(3) . . . . ?
C11 C10 O3 C14 7.5(3) . . . . ?
O4 C14 O3 C10 -12.5(3) . . . . ?
C12 C11 O4 C14 173.3(3) . . . . ?
C10 C11 O4 C14 -8.3(3) . . . . ?
O3 C14 O4 C11 12.8(3) . . . . ?
C35 C36 O5 C40 -171.4(3) . . . . ?
C37 C36 O5 C40 10.0(3) . . . . ?
O6 C40 O5 C36 -14.5(3) . . . . ?
C38 C37 O6 C40 173.6(3) . . . . ?
C36 C37 O6 C40 -7.7(3) . . . . ?
O5 C40 O6 C37 13.7(3) . . . . ?
C28 C29 O7 C33 176.5(3) . . . . ?
C30 C29 O7 C33 -3.8(3) . . . . ?
O8 C33 O7 C29 4.4(3) . . . . ?
C31 C30 O8 C33 -178.3(3) . . . . ?
C29 C30 O8 C33 0.9(3) . . . . ?
O7 C33 O8 C30 -3.3(3) . . . . ?
C6 C1 P1 C8 -179.5(2) . . . . ?
C2 C1 P1 C8 1.35(19) . . . . ?
C6 C1 P1 C21 -64.3(3) . . . . ?
C2 C1 P1 C21 116.48(18) . . . . ?
C6 C1 P1 C15 65.0(3) . . . . ?
C2 C1 P1 C15 -114.16(18) . . . . ?
C13 C8 P1 C1 176.4(2) . . . . ?
C9 C8 P1 C1 -1.57(18) . . . . ?
C13 C8 P1 C21 59.7(3) . . . . ?
C9 C8 P1 C21 -118.34(17) . . . . ?
C13 C8 P1 C15 -67.0(3) . . . . ?
C9 C8 P1 C15 115.02(18) . . . . ?
C22 C21 P1 C1 145.0(2) . . . . ?
C26 C21 P1 C1 -39.9(2) . . . . ?
C22 C21 P1 C8 -110.3(2) . . . . ?
C26 C21 P1 C8 64.8(2) . . . . ?
C22 C21 P1 C15 15.6(2) . . . . ?
C26 C21 P1 C15 -169.29(19) . . . . ?
C16 C15 P1 C1 -14.9(2) . . . . ?
C20 C15 P1 C1 161.3(2) . . . . ?
C16 C15 P1 C8 -119.7(2) . . . . ?
C20 C15 P1 C8 56.5(2) . . . . ?
C16 C15 P1 C21 114.6(2) . . . . ?
C20 C15 P1 C21 -69.2(2) . . . . ?
C32 C27 P2 C34 -175.4(3) . . . . ?
C28 C27 P2 C34 5.1(2) . . . . ?
C32 C27 P2 C41 -59.1(3) . . . . ?
C28 C27 P2 C41 121.44(18) . . . . ?
C32 C27 P2 C47 69.0(3) . . . . ?
C28 C27 P2 C47 -110.47(19) . . . . ?
C39 C34 P2 C27 175.0(2) . . . . ?
C35 C34 P2 C27 -4.5(2) . . . . ?
C39 C34 P2 C41 58.1(3) . . . . ?
C35 C34 P2 C41 -121.51(18) . . . . ?
C39 C34 P2 C47 -68.0(3) . . . . ?
C35 C34 P2 C47 112.46(19) . . . . ?
C46 C41 P2 C27 145.3(2) . . . . ?
C42 C41 P2 C27 -38.1(2) . . . . ?
C46 C41 P2 C34 -109.4(2) . . . . ?
C42 C41 P2 C34 67.3(2) . . . . ?
C46 C41 P2 C47 16.5(3) . . . . ?
C42 C41 P2 C47 -166.9(2) . . . . ?
C52 C47 P2 C27 158.1(2) . . . . ?
C48 C47 P2 C27 -21.8(3) . . . . ?
C52 C47 P2 C34 53.0(3) . . . . ?
C48 C47 P2 C34 -126.9(2) . . . . ?
C52 C47 P2 C41 -73.2(3) . . . . ?
C48 C47 P2 C41 106.9(2) . . . . ?
