#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:54:26 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572648.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_1572648
loop_
_publ_author_name
'Kong, De-Hao'
'Wu, Yue'
'Shi, Cui-Mi'
'Zeng, Hao'
'Xu, Liang-Jin'
'Chen, Zhong-Ning'
_publ_section_title
;
 Highly efficient circularly polarized electroluminescence based on chiral
 manganese(ii) complexes.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16698
_journal_page_last               16704
_journal_paper_doi               10.1039/d4sc04748f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C44 H32 Br2 Mn O2 P2'
_chemical_formula_weight         869.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-06 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2709(5)
_cell_length_b                   15.4159(6)
_cell_length_c                   20.1625(8)
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8650
_cell_measurement_theta_min      2.4420
_cell_volume                     3814.1(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16922
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.279
_diffrn_reflns_theta_min         3.609
_exptl_absorpt_coefficient_mu    6.350
_exptl_absorpt_correction_T_max  2.111
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 2369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0499
_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)+(0.0844P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                6162
_reflns_number_total             6864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04748f2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1572647--1572648.cif.'
_cod_database_code               1572648
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
Br1 Br 0.64644(7) 0.44931(5) 0.15979(4) 0.0293(2) Uani 1 1 d . . . . .
Br2 Br 0.41629(7) 0.65438(5) 0.11518(4) 0.0297(2) Uani 1 1 d . . . . .
Mn1 Mn 0.58526(10) 0.60144(8) 0.16785(6) 0.0241(3) Uani 1 1 d . . . . .
P1 P 0.80093(15) 0.71849(13) 0.18847(9) 0.0225(4) Uani 1 1 d . . . . .
P2 P 0.57795(15) 0.65511(12) 0.33867(9) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.7173(4) 0.6773(4) 0.1435(2) 0.0272(12) Uani 1 1 d . . . . .
O2 O 0.5807(4) 0.6376(3) 0.2656(3) 0.0277(11) Uani 1 1 d . . . . .
C1 C 0.8308(6) 0.6505(5) 0.2597(4) 0.0229(15) Uani 1 1 d . . . . .
C2 C 0.8670(6) 0.5659(5) 0.2399(4) 0.0252(15) Uani 1 1 d . . . . .
H1 H 0.865433 0.550216 0.194288 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9031(6) 0.5084(5) 0.2851(4) 0.0250(15) Uani 1 1 d . . . . .
H22 H 0.920020 0.450947 0.271358 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9166(7) 0.5313(5) 0.3525(4) 0.0274(16) Uani 1 1 d . . . . .
C5 C 0.8801(6) 0.6152(5) 0.3734(4) 0.0248(16) Uani 1 1 d . . . . .
C6 C 0.8294(6) 0.6721(4) 0.3266(4) 0.0209(15) Uani 1 1 d . . . . .
C7 C 0.7733(6) 0.7515(5) 0.3518(3) 0.0240(15) Uani 1 1 d . . . . .
C8 C 0.6595(6) 0.7495(5) 0.3603(3) 0.0237(15) Uani 1 1 d . . . . .
C9 C 0.6263(6) 0.5649(5) 0.3863(4) 0.0292(16) Uani 1 1 d . . . . .
C10 C 0.6387(7) 0.4843(6) 0.3547(4) 0.0336(18) Uani 1 1 d . . . . .
H6 H 0.625545 0.478506 0.308499 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6701(8) 0.4137(6) 0.3919(5) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.678319 0.359049 0.370731 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6898(8) 0.4199(7) 0.4585(5) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.711011 0.370216 0.483168 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6785(7) 0.5002(7) 0.4897(5) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.693746 0.505514 0.535693 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6457(7) 0.5712(6) 0.4544(4) 0.0329(18) Uani 1 1 d . . . . .
H4 H 0.635919 0.625229 0.476331 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4367(6) 0.6756(5) 0.3629(4) 0.0265(16) Uani 1 1 d . . . . .
C16 C 0.3719(7) 0.7191(5) 0.3172(4) 0.0287(17) Uani 1 1 d . . . . .
H7 H 0.402797 0.740951 0.277376 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2616(7) 0.7304(5) 0.3301(4) 0.0324(18) Uani 1 1 d . . . . .
H8 H 0.216963 0.760847 0.299437 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2176(7) 0.6976(7) 0.3869(5) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.142020 0.704912 0.395343 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2816(8) 0.6538(10) 0.4326(5) 0.065(4) Uani 1 1 d . . . . .
H10 H 0.250346 0.631458 0.472170 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3927(7) 0.6428(8) 0.4196(5) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.437384 0.612458 0.450257 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6043(6) 0.8248(5) 0.3832(4) 0.0259(16) Uani 1 1 d . . . . .
H12 H 0.527558 0.823289 0.389323 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6608(7) 0.8997(5) 0.3964(4) 0.0279(16) Uani 1 1 d . . . . .
H13 H 0.622341 0.950319 0.409726 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7751(7) 0.9024(5) 0.3905(4) 0.0284(16) Uani 1 1 d . . . . .
C24 C 0.8373(8) 0.9790(5) 0.4051(4) 0.0327(18) Uani 1 1 d . . . . .
H17 H 0.800285 1.029606 0.419936 0.039 Uiso 1 1 calc R U . . .
C25 C 0.9452(7) 0.9812(6) 0.3986(4) 0.0335(19) Uani 1 1 d . . . . .
H16 H 0.984049 1.032876 0.408582 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0023(6) 0.9064(5) 0.3767(4) 0.0288(17) Uani 1 1 d . . . . .
H14 H 1.079409 0.908097 0.372568 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9473(6) 0.8325(5) 0.3618(4) 0.0270(16) Uani 1 1 d . . . . .
H15 H 0.986506 0.783023 0.346861 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8319(7) 0.8279(5) 0.3680(4) 0.0258(16) Uani 1 1 d . . . . .
C29 C 0.8942(6) 0.6375(6) 0.4411(4) 0.0282(17) Uani 1 1 d . . . . .
H18 H 0.870096 0.692726 0.456045 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9413(7) 0.5822(6) 0.4855(4) 0.0315(18) Uani 1 1 d . . . . .
H21 H 0.951786 0.599716 0.530257 0.038 Uiso 1 1 calc R U . . .
C31 C 0.9740(7) 0.4996(6) 0.4647(4) 0.0351(19) Uani 1 1 d . . . . .
H19 H 1.004560 0.460518 0.496042 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9626(7) 0.4742(6) 0.4001(4) 0.0332(19) Uani 1 1 d . . . . .
H20 H 0.985734 0.417983 0.386970 0.040 Uiso 1 1 calc R U . . .
C33 C 0.9308(6) 0.7236(5) 0.1464(4) 0.0245(15) Uani 1 1 d . . . . .
C34 C 1.0307(7) 0.7134(6) 0.1798(4) 0.0304(18) Uani 1 1 d . . . . .
H27 H 1.031704 0.705886 0.226608 0.037 Uiso 1 1 calc R U . . .
C35 C 1.1275(7) 0.7144(6) 0.1446(4) 0.0329(18) Uani 1 1 d . . . . .
H23 H 1.194755 0.706074 0.167059 0.040 Uiso 1 1 calc R U . . .
C36 C 1.1262(7) 0.7273(5) 0.0775(4) 0.0322(18) Uani 1 1 d . . . . .
H26 H 1.193277 0.728751 0.053999 0.039 Uiso 1 1 calc R U . . .
C37 C 1.0285(7) 0.7385(6) 0.0427(4) 0.0325(18) Uani 1 1 d . . . . .
H24 H 1.028948 0.746648 -0.004033 0.039 Uiso 1 1 calc R U . . .
C38 C 0.9310(7) 0.7374(5) 0.0776(4) 0.0297(17) Uani 1 1 d . . . . .
H25 H 0.864091 0.746125 0.054830 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7630(7) 0.8283(5) 0.2082(4) 0.0282(17) Uani 1 1 d . . . . .
C40 C 0.8415(7) 0.8917(5) 0.2154(4) 0.0295(17) Uani 1 1 d . . . . .
H32 H 0.916453 0.876988 0.211586 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8113(8) 0.9772(5) 0.2283(4) 0.0333(19) Uani 1 1 d . . . . .
H28 H 0.865106 1.021063 0.233198 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7022(8) 0.9971(6) 0.2337(5) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.681039 1.054993 0.243568 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6243(8) 0.9355(6) 0.2252(5) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.549410 0.950715 0.228224 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6539(7) 0.8504(6) 0.2122(4) 0.0361(18) Uani 1 1 d . . . . .
H30 H 0.599444 0.807323 0.206156 0.043 Uiso 1 1 calc R U . . .
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'
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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
O2 Mn1 O1 95.5(2) . . ?
O2 Mn1 Br1 109.30(16) . . ?
O1 Mn1 Br1 106.56(17) . . ?
O2 Mn1 Br2 107.52(16) . . ?
O1 Mn1 Br2 111.77(16) . . ?
Br1 Mn1 Br2 122.78(6) . . ?
O1 P1 C39 110.6(3) . . ?
O1 P1 C33 109.6(3) . . ?
C39 P1 C33 106.9(4) . . ?
O1 P1 C1 111.7(3) . . ?
C39 P1 C1 114.8(3) . . ?
C33 P1 C1 102.6(3) . . ?
O2 P2 C9 112.3(4) . . ?
O2 P2 C8 111.5(3) . . ?
C9 P2 C8 108.1(4) . . ?
O2 P2 C15 108.4(3) . . ?
C9 P2 C15 107.8(4) . . ?
C8 P2 C15 108.6(4) . . ?
P1 O1 Mn1 129.1(3) . . ?
P2 O2 Mn1 174.5(4) . . ?
C6 C1 C2 119.4(7) . . ?
C6 C1 P1 128.9(6) . . ?
C2 C1 P1 111.5(5) . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H1 119.6 . . ?
C1 C2 H1 119.6 . . ?
C2 C3 C4 121.6(7) . . ?
C2 C3 H22 119.2 . . ?
C4 C3 H22 119.2 . . ?
C3 C4 C32 122.7(7) . . ?
C3 C4 C5 118.2(7) . . ?
C32 C4 C5 119.1(7) . . ?
C29 C5 C4 117.7(7) . . ?
C29 C5 C6 122.6(7) . . ?
C4 C5 C6 119.7(7) . . ?
C1 C6 C5 119.3(7) . . ?
C1 C6 C7 122.1(6) . . ?
C5 C6 C7 118.6(6) . . ?
C8 C7 C28 119.5(7) . . ?
C8 C7 C6 118.8(7) . . ?
C28 C7 C6 121.7(7) . . ?
C7 C8 C21 119.7(7) . . ?
C7 C8 P2 122.2(6) . . ?
C21 C8 P2 118.0(6) . . ?
C14 C9 C10 119.3(8) . . ?
C14 C9 P2 121.9(6) . . ?
C10 C9 P2 118.7(6) . . ?
C11 C10 C9 118.9(8) . . ?
C11 C10 H6 120.6 . . ?
C9 C10 H6 120.6 . . ?
C12 C11 C10 121.9(9) . . ?
C12 C11 H2 119.0 . . ?
C10 C11 H2 119.0 . . ?
C11 C12 C13 119.2(9) . . ?
C11 C12 H5 120.4 . . ?
C13 C12 H5 120.4 . . ?
C14 C13 C12 120.4(9) . . ?
C14 C13 H3 119.8 . . ?
C12 C13 H3 119.8 . . ?
C13 C14 C9 120.4(8) . . ?
C13 C14 H4 119.8 . . ?
C9 C14 H4 119.8 . . ?
C20 C15 C16 120.6(8) . . ?
C20 C15 P2 122.4(6) . . ?
C16 C15 P2 116.7(6) . . ?
C17 C16 C15 119.6(8) . . ?
C17 C16 H7 120.2 . . ?
C15 C16 H7 120.2 . . ?
C18 C17 C16 119.7(8) . . ?
C18 C17 H8 120.1 . . ?
C16 C17 H8 120.1 . . ?
C17 C18 C19 121.0(8) . . ?
C17 C18 H9 119.5 . . ?
C19 C18 H9 119.5 . . ?
C18 C19 C20 119.1(9) . . ?
C18 C19 H10 120.4 . . ?
C20 C19 H10 120.4 . . ?
C15 C20 C19 119.9(9) . . ?
C15 C20 H11 120.0 . . ?
C19 C20 H11 120.0 . . ?
C22 C21 C8 120.6(7) . . ?
C22 C21 H12 119.7 . . ?
C8 C21 H12 119.7 . . ?
C21 C22 C23 120.7(7) . . ?
C21 C22 H13 119.7 . . ?
C23 C22 H13 119.6 . . ?
C22 C23 C28 119.5(7) . . ?
C22 C23 C24 122.3(8) . . ?
C28 C23 C24 118.1(7) . . ?
C25 C24 C23 121.9(8) . . ?
C25 C24 H17 119.1 . . ?
C23 C24 H17 119.1 . . ?
C24 C25 C26 120.1(8) . . ?
C24 C25 H16 119.9 . . ?
C26 C25 H16 119.9 . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 H14 119.8 . . ?
C25 C26 H14 119.8 . . ?
C26 C27 C28 121.1(8) . . ?
C26 C27 H15 119.5 . . ?
C28 C27 H15 119.5 . . ?
C23 C28 C7 119.8(7) . . ?
C23 C28 C27 118.5(7) . . ?
C7 C28 C27 121.7(7) . . ?
C30 C29 C5 122.1(8) . . ?
C30 C29 H18 119.0 . . ?
C5 C29 H18 119.0 . . ?
C29 C30 C31 119.6(8) . . ?
C29 C30 H21 120.2 . . ?
C31 C30 H21 120.2 . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 H19 119.5 . . ?
C30 C31 H19 119.5 . . ?
C31 C32 C4 120.5(8) . . ?
C31 C32 H20 119.8 . . ?
C4 C32 H20 119.8 . . ?
C38 C33 C34 119.3(7) . . ?
C38 C33 P1 118.2(6) . . ?
C34 C33 P1 122.5(6) . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H27 120.0 . . ?
C33 C34 H27 120.0 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H23 120.0 . . ?
C34 C35 H23 120.0 . . ?
C35 C36 C37 121.6(8) . . ?
C35 C36 H26 119.2 . . ?
C37 C36 H26 119.2 . . ?
C38 C37 C36 118.8(7) . . ?
C38 C37 H24 120.6 . . ?
C36 C37 H24 120.6 . . ?
C37 C38 C33 120.3(8) . . ?
C37 C38 H25 119.9 . . ?
C33 C38 H25 119.9 . . ?
C40 C39 C44 119.6(8) . . ?
C40 C39 P1 120.6(6) . . ?
C44 C39 P1 119.7(7) . . ?
C39 C40 C41 120.3(8) . . ?
C39 C40 H32 119.9 . . ?
C41 C40 H32 119.9 . . ?
C42 C41 C40 118.9(9) . . ?
C42 C41 H28 120.5 . . ?
C40 C41 H28 120.5 . . ?
C43 C42 C41 121.2(9) . . ?
C43 C42 H31 119.4 . . ?
C41 C42 H31 119.4 . . ?
C42 C43 C44 120.1(9) . . ?
C42 C43 H29 120.0 . . ?
C44 C43 H29 120.0 . . ?
C39 C44 C43 119.9(9) . . ?
C39 C44 H30 120.1 . . ?
C43 C44 H30 120.1 . . ?
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 2.4678(14) . ?
Br2 Mn1 2.4684(15) . ?
Mn1 O2 2.049(5) . ?
Mn1 O1 2.058(6) . ?
P1 O1 1.509(5) . ?
P1 C39 1.800(8) . ?
P1 C33 1.808(8) . ?
P1 C1 1.815(8) . ?
P2 O2 1.499(5) . ?
P2 C9 1.791(8) . ?
P2 C8 1.819(8) . ?
P2 C15 1.829(8) . ?
C1 C6 1.389(10) . ?
C1 C2 1.436(10) . ?
C2 C3 1.347(11) . ?
C2 H1 0.9500 . ?
C3 C4 1.415(11) . ?
C3 H22 0.9500 . ?
C4 C32 1.419(11) . ?
C4 C5 1.431(11) . ?
C5 C29 1.419(11) . ?
C5 C6 1.431(10) . ?
C6 C7 1.493(10) . ?
C7 C8 1.407(11) . ?
C7 C28 1.419(11) . ?
C8 C21 1.421(10) . ?
C9 C14 1.398(11) . ?
C9 C10 1.405(12) . ?
C10 C11 1.376(13) . ?
C10 H6 0.9500 . ?
C11 C12 1.367(14) . ?
C11 H2 0.9500 . ?
C12 C13 1.395(15) . ?
C12 H5 0.9500 . ?
C13 C14 1.366(12) . ?
C13 H3 0.9500 . ?
C14 H4 0.9500 . ?
C15 C20 1.361(12) . ?
C15 C16 1.390(11) . ?
C16 C17 1.389(12) . ?
C16 H7 0.9500 . ?
C17 C18 1.364(13) . ?
C17 H8 0.9500 . ?
C18 C19 1.385(14) . ?
C18 H9 0.9500 . ?
C19 C20 1.399(12) . ?
C19 H10 0.9500 . ?
C20 H11 0.9500 . ?
C21 C22 1.374(11) . ?
C21 H12 0.9500 . ?
C22 C23 1.409(11) . ?
C22 H13 0.9500 . ?
C23 C28 1.418(11) . ?
C23 C24 1.437(12) . ?
C24 C25 1.331(14) . ?
C24 H17 0.9500 . ?
C25 C26 1.419(12) . ?
C25 H16 0.9500 . ?
C26 C27 1.359(11) . ?
C26 H14 0.9500 . ?
C27 C28 1.424(11) . ?
C27 H15 0.9500 . ?
C29 C30 1.364(11) . ?
C29 H18 0.9500 . ?
C30 C31 1.400(13) . ?
C30 H21 0.9500 . ?
C31 C32 1.368(12) . ?
C31 H19 0.9500 . ?
C32 H20 0.9500 . ?
C33 C38 1.403(10) . ?
C33 C34 1.408(11) . ?
C34 C35 1.383(11) . ?
C34 H27 0.9500 . ?
C35 C36 1.368(12) . ?
C35 H23 0.9500 . ?
C36 C37 1.401(12) . ?
C36 H26 0.9500 . ?
C37 C38 1.389(12) . ?
C37 H24 0.9500 . ?
C38 H25 0.9500 . ?
C39 C40 1.380(12) . ?
C39 C44 1.384(12) . ?
C40 C41 1.394(12) . ?
C40 H32 0.9500 . ?
C41 C42 1.379(13) . ?
C41 H28 0.9500 . ?
C42 C43 1.359(14) . ?
C42 H31 0.9500 . ?
C43 C44 1.387(12) . ?
C43 H29 0.9500 . ?
C44 H30 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H12 Br1 0.95 3.05 3.728(8) 129.4 3_655
C10 H6 Br1 0.95 3.04 3.968(9) 165.1 .
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
C39 P1 O1 Mn1 -94.4(5) . . . . ?
C33 P1 O1 Mn1 147.9(4) . . . . ?
C1 P1 O1 Mn1 34.8(5) . . . . ?
O1 P1 C1 C6 -127.8(7) . . . . ?
C39 P1 C1 C6 -0.8(8) . . . . ?
C33 P1 C1 C6 114.8(7) . . . . ?
O1 P1 C1 C2 56.7(6) . . . . ?
C39 P1 C1 C2 -176.3(5) . . . . ?
C33 P1 C1 C2 -60.7(6) . . . . ?
C6 C1 C2 C3 -2.4(11) . . . . ?
P1 C1 C2 C3 173.7(6) . . . . ?
C1 C2 C3 C4 -6.0(12) . . . . ?
C2 C3 C4 C32 -174.9(8) . . . . ?
C2 C3 C4 C5 6.4(12) . . . . ?
C3 C4 C5 C29 -179.9(7) . . . . ?
C32 C4 C5 C29 1.3(12) . . . . ?
C3 C4 C5 C6 1.4(11) . . . . ?
C32 C4 C5 C6 -177.4(7) . . . . ?
C2 C1 C6 C5 10.0(10) . . . . ?
P1 C1 C6 C5 -165.3(6) . . . . ?
C2 C1 C6 C7 -167.9(7) . . . . ?
P1 C1 C6 C7 16.9(10) . . . . ?
C29 C5 C6 C1 171.9(7) . . . . ?
C4 C5 C6 C1 -9.5(10) . . . . ?
C29 C5 C6 C7 -10.2(10) . . . . ?
C4 C5 C6 C7 168.5(7) . . . . ?
C1 C6 C7 C8 79.9(9) . . . . ?
C5 C6 C7 C8 -98.0(8) . . . . ?
C1 C6 C7 C28 -101.0(8) . . . . ?
C5 C6 C7 C28 81.1(9) . . . . ?
C28 C7 C8 C21 1.9(10) . . . . ?
C6 C7 C8 C21 -179.0(6) . . . . ?
C28 C7 C8 P2 178.4(5) . . . . ?
C6 C7 C8 P2 -2.5(9) . . . . ?
O2 P2 C8 C7 -64.8(7) . . . . ?
C9 P2 C8 C7 59.1(7) . . . . ?
C15 P2 C8 C7 175.8(6) . . . . ?
O2 P2 C8 C21 111.8(6) . . . . ?
C9 P2 C8 C21 -124.3(6) . . . . ?
C15 P2 C8 C21 -7.6(7) . . . . ?
O2 P2 C9 C14 170.6(7) . . . . ?
C8 P2 C9 C14 47.1(8) . . . . ?
C15 P2 C9 C14 -70.1(8) . . . . ?
O2 P2 C9 C10 -13.4(8) . . . . ?
C8 P2 C9 C10 -136.8(6) . . . . ?
C15 P2 C9 C10 106.0(7) . . . . ?
C14 C9 C10 C11 -0.3(13) . . . . ?
P2 C9 C10 C11 -176.5(7) . . . . ?
C9 C10 C11 C12 -0.2(14) . . . . ?
C10 C11 C12 C13 -0.4(15) . . . . ?
C11 C12 C13 C14 1.5(15) . . . . ?
C12 C13 C14 C9 -2.0(14) . . . . ?
C10 C9 C14 C13 1.4(13) . . . . ?
P2 C9 C14 C13 177.5(7) . . . . ?
O2 P2 C15 C20 138.4(8) . . . . ?
C9 P2 C15 C20 16.6(9) . . . . ?
C8 P2 C15 C20 -100.3(8) . . . . ?
O2 P2 C15 C16 -35.1(7) . . . . ?
C9 P2 C15 C16 -156.9(6) . . . . ?
C8 P2 C15 C16 86.2(7) . . . . ?
C20 C15 C16 C17 1.1(13) . . . . ?
P2 C15 C16 C17 174.7(6) . . . . ?
C15 C16 C17 C18 -1.0(13) . . . . ?
C16 C17 C18 C19 0.7(16) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C16 C15 C20 C19 -0.9(16) . . . . ?
P2 C15 C20 C19 -174.1(10) . . . . ?
C18 C19 C20 C15 1(2) . . . . ?
C7 C8 C21 C22 0.6(11) . . . . ?
P2 C8 C21 C22 -176.1(6) . . . . ?
C8 C21 C22 C23 -2.9(12) . . . . ?
C21 C22 C23 C28 2.5(12) . . . . ?
C21 C22 C23 C24 -178.8(7) . . . . ?
C22 C23 C24 C25 -179.2(8) . . . . ?
C28 C23 C24 C25 -0.4(12) . . . . ?
C23 C24 C25 C26 -0.1(13) . . . . ?
C24 C25 C26 C27 0.6(13) . . . . ?
C25 C26 C27 C28 -0.5(12) . . . . ?
C22 C23 C28 C7 0.0(11) . . . . ?
C24 C23 C28 C7 -178.7(7) . . . . ?
C22 C23 C28 C27 179.3(7) . . . . ?
C24 C23 C28 C27 0.6(11) . . . . ?
C8 C7 C28 C23 -2.2(10) . . . . ?
C6 C7 C28 C23 178.7(7) . . . . ?
C8 C7 C28 C27 178.5(7) . . . . ?
C6 C7 C28 C27 -0.6(11) . . . . ?
C26 C27 C28 C23 -0.1(11) . . . . ?
C26 C27 C28 C7 179.2(7) . . . . ?
C4 C5 C29 C30 0.4(11) . . . . ?
C6 C5 C29 C30 179.1(7) . . . . ?
C5 C29 C30 C31 -2.1(13) . . . . ?
C29 C30 C31 C32 2.0(14) . . . . ?
C30 C31 C32 C4 -0.4(14) . . . . ?
C3 C4 C32 C31 179.9(8) . . . . ?
C5 C4 C32 C31 -1.3(13) . . . . ?
O1 P1 C33 C38 34.1(7) . . . . ?
C39 P1 C33 C38 -85.8(7) . . . . ?
C1 P1 C33 C38 153.0(6) . . . . ?
O1 P1 C33 C34 -145.2(7) . . . . ?
C39 P1 C33 C34 94.8(7) . . . . ?
C1 P1 C33 C34 -26.4(7) . . . . ?
C38 C33 C34 C35 -2.0(13) . . . . ?
P1 C33 C34 C35 177.3(7) . . . . ?
C33 C34 C35 C36 1.6(13) . . . . ?
C34 C35 C36 C37 -1.0(14) . . . . ?
C35 C36 C37 C38 0.8(13) . . . . ?
C36 C37 C38 C33 -1.3(13) . . . . ?
C34 C33 C38 C37 1.9(12) . . . . ?
P1 C33 C38 C37 -177.5(7) . . . . ?
O1 P1 C39 C40 -144.6(6) . . . . ?
C33 P1 C39 C40 -25.3(7) . . . . ?
C1 P1 C39 C40 87.8(7) . . . . ?
O1 P1 C39 C44 31.6(8) . . . . ?
C33 P1 C39 C44 150.9(7) . . . . ?
C1 P1 C39 C44 -96.0(7) . . . . ?
C44 C39 C40 C41 1.5(12) . . . . ?
P1 C39 C40 C41 177.7(6) . . . . ?
C39 C40 C41 C42 0.1(12) . . . . ?
C40 C41 C42 C43 -1.6(14) . . . . ?
C41 C42 C43 C44 1.4(15) . . . . ?
C40 C39 C44 C43 -1.7(13) . . . . ?
P1 C39 C44 C43 -177.9(7) . . . . ?
C42 C43 C44 C39 0.2(14) . . . . ?
