#------------------------------------------------------------------------------
#$Date: 2021-07-31 03:00:34 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000529.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_8000529
loop_
_publ_author_name
'Fu, Pengfei'
'Sun, Yuling'
'Xia, Zhiguo'
'Xiao, Zewen'
_publ_section_title
;
 Photoluminescence Behavior of Zero-Dimensional Manganese Halide
 Tetrahedra Embedded in Conjugated Organic Matrices
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              7394
_journal_page_last               7399
_journal_paper_doi               10.1021/acs.jpclett.1c02154
_journal_year                    2021
_chemical_formula_moiety         'Br4 Mn, 2(C20 H19 P)'
_chemical_formula_sum            'C40 H38 Br4 Mn P2'
_chemical_formula_weight         955.22
_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             2021-03-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6048(2)
_cell_length_b                   12.39950(10)
_cell_length_c                   16.04680(10)
_cell_measurement_reflns_used    14804
_cell_measurement_temperature    249.99
_cell_measurement_theta_max      73.4370
_cell_measurement_theta_min      4.2000
_cell_volume                     3942.46(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      249.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27021
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.048
_diffrn_reflns_theta_min         4.206
_exptl_absorpt_coefficient_mu    8.439
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       needle
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+0.9531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6941
_reflns_number_total             7764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c02154_si_002.cif
_cod_data_source_block           1
_cod_database_code               8000529
_shelx_shelxl_version_number     2018/3
_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   0.486
_shelx_estimated_absorpt_t_min   0.431
_olex2_refinement_description
;
1. Others
 Sof(Br1A)=Sof(Br2A)=Sof(Br3A)=Sof(Br4A)=1-FVAR(1)
 Sof(Br1)=Sof(Br2)=Sof(Br3)=Sof(Br4)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C19(H19A,H19B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.64923(10) 0.3904(2) 0.40250(17) 0.0445(5) Uani 0.622(13) 1 d . . P A 1
Br1A Br 0.65220(19) 0.3848(4) 0.4015(3) 0.0504(9) Uani 0.378(13) 1 d . . P A 2
Br2A Br 0.8055(3) 0.6257(5) 0.4177(5) 0.0441(5) Uani 0.378(13) 1 d . . P A 2
Br3A Br 0.8332(3) 0.3574(8) 0.5765(4) 0.0711(11) Uani 0.378(13) 1 d . . P A 2
Br4A Br 0.6943(3) 0.5972(6) 0.5886(7) 0.0857(14) Uani 0.378(13) 1 d . . P A 2
Mn1 Mn 0.74834(2) 0.48681(3) 0.50003(2) 0.03933(9) Uani 1 1 d . . . . .
Br2 Br 0.8030(2) 0.6188(3) 0.4285(3) 0.0529(7) Uani 0.622(13) 1 d . . P A 1
Br3 Br 0.82885(12) 0.3349(2) 0.5695(2) 0.0483(3) Uani 0.622(13) 1 d . . P A 1
Br4 Br 0.70485(14) 0.5821(2) 0.61385(17) 0.0597(4) Uani 0.622(13) 1 d . . P A 1
P006 P 0.56042(2) 0.40093(4) 0.71078(3) 0.02899(10) Uani 1 1 d . . . . .
C21 C 0.50579(10) 0.45485(15) 0.53335(11) 0.0342(4) Uani 1 1 d . . . . .
H21A H 0.537709 0.402472 0.521390 0.041 Uiso 1 1 calc R U . . .
H21B H 0.463099 0.417461 0.529064 0.041 Uiso 1 1 calc R U . . .
C22 C 0.53381(10) 0.49998(14) 0.62519(12) 0.0313(4) Uani 1 1 d . . . . .
H22A H 0.499088 0.545596 0.638423 0.038 Uiso 1 1 calc R U . . .
H22B H 0.572467 0.546321 0.625792 0.038 Uiso 1 1 calc R U . . .
C23 C 0.49323(9) 0.36762(14) 0.75795(12) 0.0316(4) Uani 1 1 d . . . . .
C24 C 0.42620(10) 0.38135(17) 0.71128(14) 0.0411(5) Uani 1 1 d . . . . .
H24 H 0.415544 0.408145 0.654332 0.049 Uiso 1 1 calc R U . . .
C25 C 0.37511(11) 0.35559(19) 0.74863(16) 0.0488(5) Uani 1 1 d . . . . .
H25 H 0.329770 0.365931 0.717381 0.059 Uiso 1 1 calc R U . . .
C26 C 0.39075(12) 0.31476(17) 0.83170(17) 0.0492(6) Uani 1 1 d . . . . .
H26 H 0.355981 0.297080 0.856897 0.059 Uiso 1 1 calc R U . . .
C27 C 0.45687(12) 0.29982(17) 0.87775(15) 0.0464(5) Uani 1 1 d . . . . .
H27 H 0.467055 0.271534 0.934207 0.056 Uiso 1 1 calc R U . . .
C28 C 0.50869(11) 0.32604(16) 0.84180(13) 0.0383(4) Uani 1 1 d . . . . .
H28 H 0.553894 0.315882 0.873662 0.046 Uiso 1 1 calc R U . . .
C29 C 0.62748(9) 0.45715(16) 0.79516(12) 0.0342(4) Uani 1 1 d . . . . .
C30 C 0.62583(11) 0.56624(18) 0.81492(14) 0.0462(5) Uani 1 1 d . . . . .
H30 H 0.592537 0.611115 0.779970 0.055 Uiso 1 1 calc R U . . .
C31 C 0.67294(14) 0.6087(2) 0.88564(17) 0.0574(6) Uani 1 1 d . . . . .
H31 H 0.672000 0.682461 0.898688 0.069 Uiso 1 1 calc R U . . .
C32 C 0.72163(12) 0.5422(2) 0.93736(16) 0.0571(6) Uani 1 1 d . . . . .
H32 H 0.753146 0.570801 0.986248 0.068 Uiso 1 1 calc R U . . .
C33 C 0.72422(11) 0.4353(2) 0.91786(15) 0.0551(6) Uani 1 1 d . . . . .
H33 H 0.757908 0.391167 0.952964 0.066 Uiso 1 1 calc R U . . .
C34 C 0.67756(10) 0.39126(18) 0.84673(14) 0.0433(5) Uani 1 1 d . . . . .
H34 H 0.679631 0.317757 0.833361 0.052 Uiso 1 1 calc R U . . .
C35 C 0.58574(10) 0.28129(15) 0.66543(12) 0.0331(4) Uani 1 1 d . . . . .
C36 C 0.63975(11) 0.28626(17) 0.62869(14) 0.0426(5) Uani 1 1 d . . . . .
H36 H 0.667096 0.348122 0.635794 0.051 Uiso 1 1 calc R U . . .
C37 C 0.65253(13) 0.19943(19) 0.58187(16) 0.0521(6) Uani 1 1 d . . . . .
H37 H 0.688662 0.202450 0.556702 0.062 Uiso 1 1 calc R U . . .
C38 C 0.61304(13) 0.10869(19) 0.57166(16) 0.0521(6) Uani 1 1 d . . . . .
H38 H 0.621657 0.050498 0.538690 0.063 Uiso 1 1 calc R U . . .
C39 C 0.56073(14) 0.10273(19) 0.60968(18) 0.0569(6) Uani 1 1 d . . . . .
H39 H 0.534582 0.039654 0.604072 0.068 Uiso 1 1 calc R U . . .
C40 C 0.54671(12) 0.18935(17) 0.65599(15) 0.0463(5) Uani 1 1 d . . . . .
H40 H 0.510559 0.185643 0.681086 0.056 Uiso 1 1 calc R U . . .
P007 P 0.94528(3) 0.22233(4) 0.86927(3) 0.03346(11) Uani 1 1 d . . . . .
C1 C 1.01597(10) 0.24109(15) 0.82580(12) 0.0355(4) Uani 1 1 d . . . . .
C2 C 1.08065(11) 0.21657(18) 0.87540(14) 0.0441(5) Uani 1 1 d . . . . .
H2 H 1.087347 0.187988 0.931377 0.053 Uiso 1 1 calc R U . . .
C3 C 1.13559(12) 0.2340(2) 0.84281(16) 0.0525(6) Uani 1 1 d . . . . .
H3 H 1.179402 0.217500 0.876730 0.063 Uiso 1 1 calc R U . . .
C4 C 1.12586(13) 0.27527(19) 0.76123(16) 0.0519(6) Uani 1 1 d . . . . .
H4 H 1.163001 0.286065 0.738833 0.062 Uiso 1 1 calc R U . . .
C5 C 1.06207(13) 0.3010(2) 0.71196(15) 0.0544(6) Uani 1 1 d . . . . .
H5 H 1.056005 0.329896 0.656197 0.065 Uiso 1 1 calc R U . . .
C6 C 1.00657(12) 0.28488(19) 0.74323(14) 0.0483(5) Uani 1 1 d . . . . .
H6 H 0.963084 0.303216 0.709282 0.058 Uiso 1 1 calc R U . . .
C7 C 0.87966(10) 0.15008(16) 0.79426(12) 0.0358(4) Uani 1 1 d . . . . .
C8 C 0.89245(12) 0.08995(18) 0.72774(15) 0.0465(5) Uani 1 1 d . . . . .
H8 H 0.935728 0.089539 0.718986 0.056 Uiso 1 1 calc R U . . .
C9 C 0.84043(13) 0.0303(2) 0.67411(16) 0.0551(6) Uani 1 1 d . . . . .
H9 H 0.848399 -0.009669 0.628103 0.066 Uiso 1 1 calc R U . . .
C10 C 0.77746(13) 0.0290(2) 0.68773(16) 0.0549(6) Uani 1 1 d . . . . .
H10 H 0.742800 -0.012254 0.651415 0.066 Uiso 1 1 calc R U . . .
C11 C 0.76494(12) 0.0877(2) 0.75396(15) 0.0520(6) Uani 1 1 d . . . . .
H11 H 0.721777 0.086416 0.763045 0.062 Uiso 1 1 calc R U . . .
C12 C 0.81554(11) 0.14879(19) 0.80738(14) 0.0454(5) Uani 1 1 d . . . . .
H12 H 0.806782 0.189442 0.852544 0.054 Uiso 1 1 calc R U . . .
C13 C 0.91364(11) 0.35230(16) 0.88863(14) 0.0402(4) Uani 1 1 d . . . . .
C14 C 0.87577(14) 0.41071(19) 0.81777(17) 0.0564(6) Uani 1 1 d . . . . .
H14 H 0.863119 0.379073 0.762422 0.068 Uiso 1 1 calc R U . . .
C15 C 0.85686(16) 0.5156(2) 0.8292(2) 0.0727(8) Uani 1 1 d . . . . .
H15 H 0.831022 0.555030 0.781592 0.087 Uiso 1 1 calc R U . . .
C16 C 0.87561(15) 0.5622(2) 0.9097(2) 0.0695(8) Uani 1 1 d . . . . .
H16 H 0.863754 0.634138 0.916721 0.083 Uiso 1 1 calc R U . . .
C17 C 0.91170(14) 0.5041(2) 0.9802(2) 0.0633(7) Uani 1 1 d . . . . .
H17 H 0.923610 0.535951 1.035434 0.076 Uiso 1 1 calc R U . . .
C18 C 0.93071(12) 0.39807(19) 0.96997(16) 0.0488(5) Uani 1 1 d . . . . .
H18 H 0.955005 0.358109 1.018249 0.059 Uiso 1 1 calc R U . . .
C19 C 0.97212(11) 0.14769(16) 0.96939(12) 0.0369(4) Uani 1 1 d . . . . .
H19A H 1.013083 0.181130 1.006260 0.044 Uiso 1 1 calc R U . . .
H19B H 0.936980 0.152672 0.999809 0.044 Uiso 1 1 calc R U . . .
C20 C 0.98646(11) 0.02842(16) 0.95662(12) 0.0383(4) Uani 1 1 d . . . . .
H20A H 0.944802 -0.007034 0.923679 0.046 Uiso 1 1 calc R U . . .
H20B H 1.019541 0.022648 0.923089 0.046 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'
Br Br -0.6763 1.2805 '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'
P P 0.2955 0.4335 '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
Br1 Mn1 Br3 103.95(9) . . ?
Br1 Mn1 Br4 106.46(8) . . ?
Br1A Mn1 Br2A 113.39(18) . . ?
Br3A Mn1 Br1A 108.6(2) . . ?
Br3A Mn1 Br2A 108.93(18) . . ?
Br3A Mn1 Br4A 116.9(2) . . ?
Br4A Mn1 Br1A 103.95(16) . . ?
Br4A Mn1 Br2A 105.2(2) . . ?
Br2 Mn1 Br1 115.30(12) . . ?
Br2 Mn1 Br3 111.76(10) . . ?
Br2 Mn1 Br4 108.99(11) . . ?
Br4 Mn1 Br3 110.15(8) . . ?
C23 P006 C22 111.53(9) . . ?
C29 P006 C22 108.65(9) . . ?
C29 P006 C23 107.14(9) . . ?
C29 P006 C35 112.29(9) . . ?
C35 P006 C22 108.33(8) . . ?
C35 P006 C23 108.92(9) . . ?
C21 C21 H21A 109.5 3_666 . ?
C21 C21 H21B 109.5 3_666 . ?
C21 C21 C22 110.64(19) 3_666 . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P006 C22 H22A 108.3 . . ?
P006 C22 H22B 108.3 . . ?
C21 C22 P006 115.92(13) . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 P006 120.74(15) . . ?
C24 C23 C28 119.72(18) . . ?
C28 C23 P006 119.53(15) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 120.3 . . ?
C27 C28 C23 119.41(19) . . ?
C27 C28 H28 120.3 . . ?
C30 C29 P006 119.27(15) . . ?
C30 C29 C34 119.61(19) . . ?
C34 C29 P006 120.82(16) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.4(2) . . ?
C33 C34 H34 120.3 . . ?
C36 C35 P006 119.31(15) . . ?
C40 C35 P006 120.19(15) . . ?
C40 C35 C36 119.89(19) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.3(2) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(2) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.0(2) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C1 P007 C13 108.82(9) . . ?
C1 P007 C19 109.24(9) . . ?
C7 P007 C1 110.38(9) . . ?
C7 P007 C13 108.85(10) . . ?
C7 P007 C19 109.47(9) . . ?
C13 P007 C19 110.07(10) . . ?
C2 C1 P007 120.24(15) . . ?
C2 C1 C6 119.47(19) . . ?
C6 C1 P007 120.24(16) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C8 C7 P007 121.38(16) . . ?
C8 C7 C12 119.9(2) . . ?
C12 C7 P007 118.55(16) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(2) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 P007 118.28(18) . . ?
C18 C13 P007 121.52(18) . . ?
C18 C13 C14 120.0(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.5(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
P007 C19 H19A 108.9 . . ?
P007 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 P007 113.52(13) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C20 C20 C19 111.1(2) 3_757 . ?
C20 C20 H20A 109.4 3_757 . ?
C20 C20 H20B 109.4 3_757 . ?
H20A C20 H20B 108.0 . . ?
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 2.509(2) . ?
Br1A Mn1 2.511(4) . ?
Br2A Mn1 2.637(9) . ?
Br3A Mn1 2.441(6) . ?
Br4A Mn1 2.450(4) . ?
Mn1 Br2 2.444(5) . ?
Mn1 Br3 2.555(3) . ?
Mn1 Br4 2.537(3) . ?
P006 C22 1.8116(18) . ?
P006 C23 1.7984(18) . ?
P006 C29 1.789(2) . ?
P006 C35 1.7919(19) . ?
C21 C21 1.522(3) 3_666 ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C22 1.533(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.389(3) . ?
C23 C28 1.394(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9400 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9400 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.392(3) . ?
C29 C34 1.396(3) . ?
C30 H30 0.9400 . ?
C30 C31 1.379(3) . ?
C31 H31 0.9400 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9400 . ?
C32 C33 1.366(4) . ?
C33 H33 0.9400 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9400 . ?
C35 C36 1.396(3) . ?
C35 C40 1.379(3) . ?
C36 H36 0.9400 . ?
C36 C37 1.379(3) . ?
C37 H37 0.9400 . ?
C37 C38 1.372(4) . ?
C38 H38 0.9400 . ?
C38 C39 1.378(3) . ?
C39 H39 0.9400 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9400 . ?
P007 C1 1.794(2) . ?
P007 C7 1.785(2) . ?
P007 C13 1.797(2) . ?
P007 C19 1.8044(19) . ?
C1 C2 1.386(3) . ?
C1 C6 1.395(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.368(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.385(3) . ?
C7 C12 1.394(3) . ?
C8 H8 0.9400 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9400 . ?
C9 C10 1.374(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.370(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.393(3) . ?
C13 C18 1.378(3) . ?
C14 H14 0.9400 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.369(5) . ?
C16 H16 0.9400 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.394(3) . ?
C18 H18 0.9400 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.533(3) . ?
C20 C20 1.523(4) 3_757 ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
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
P006 C23 C24 C25 -179.83(17) . . . . ?
P006 C23 C28 C27 -179.59(16) . . . . ?
P006 C29 C30 C31 172.96(19) . . . . ?
P006 C29 C34 C33 -172.47(17) . . . . ?
P006 C35 C36 C37 -169.84(17) . . . . ?
P006 C35 C40 C39 170.46(19) . . . . ?
C21 C21 C22 P006 -172.42(17) 3_666 . . . ?
C22 P006 C23 C24 24.30(19) . . . . ?
C22 P006 C23 C28 -156.68(15) . . . . ?
C22 P006 C29 C30 36.58(19) . . . . ?
C22 P006 C29 C34 -149.77(16) . . . . ?
C22 P006 C35 C36 61.60(18) . . . . ?
C22 P006 C35 C40 -109.42(18) . . . . ?
C23 P006 C22 C21 -92.05(15) . . . . ?
C23 P006 C29 C30 -84.05(18) . . . . ?
C23 P006 C29 C34 89.60(17) . . . . ?
C23 P006 C35 C36 -176.90(16) . . . . ?
C23 P006 C35 C40 12.1(2) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C24 C23 C28 C27 -0.6(3) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C23 -0.2(3) . . . . ?
C28 C23 C24 C25 1.2(3) . . . . ?
C29 P006 C22 C21 150.07(14) . . . . ?
C29 P006 C23 C24 143.08(16) . . . . ?
C29 P006 C23 C28 -37.90(18) . . . . ?
C29 P006 C35 C36 -58.39(18) . . . . ?
C29 P006 C35 C40 130.58(17) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C29 C34 C33 1.2(3) . . . . ?
C30 C31 C32 C33 1.3(4) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C32 C33 C34 C29 -0.3(3) . . . . ?
C34 C29 C30 C31 -0.8(3) . . . . ?
C35 P006 C22 C21 27.82(17) . . . . ?
C35 P006 C23 C24 -95.22(17) . . . . ?
C35 P006 C23 C28 83.80(17) . . . . ?
C35 P006 C29 C30 156.39(16) . . . . ?
C35 P006 C29 C34 -29.96(19) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C36 C35 C40 C39 -0.5(3) . . . . ?
C36 C37 C38 C39 -1.2(4) . . . . ?
C37 C38 C39 C40 1.9(4) . . . . ?
C38 C39 C40 C35 -1.0(4) . . . . ?
C40 C35 C36 C37 1.2(3) . . . . ?
P007 C1 C2 C3 -178.10(18) . . . . ?
P007 C1 C6 C5 178.46(18) . . . . ?
P007 C7 C8 C9 176.35(18) . . . . ?
P007 C7 C12 C11 -175.64(18) . . . . ?
P007 C13 C14 C15 -173.1(2) . . . . ?
P007 C13 C18 C17 172.36(17) . . . . ?
P007 C19 C20 C20 176.03(19) . . . 3_757 ?
C1 P007 C7 C8 18.8(2) . . . . ?
C1 P007 C7 C12 -165.70(16) . . . . ?
C1 P007 C13 C14 75.8(2) . . . . ?
C1 P007 C13 C18 -98.76(19) . . . . ?
C1 P007 C19 C20 -72.16(17) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C7 P007 C1 C2 -131.16(17) . . . . ?
C7 P007 C1 C6 51.6(2) . . . . ?
C7 P007 C13 C14 -44.6(2) . . . . ?
C7 P007 C13 C18 140.90(18) . . . . ?
C7 P007 C19 C20 48.81(17) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
C13 P007 C1 C2 109.46(18) . . . . ?
C13 P007 C1 C6 -67.7(2) . . . . ?
C13 P007 C7 C8 138.20(17) . . . . ?
C13 P007 C7 C12 -46.33(19) . . . . ?
C13 P007 C19 C20 168.42(15) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C13 C18 C17 -2.1(3) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C15 C16 C17 C18 1.4(4) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C18 C13 C14 C15 1.5(4) . . . . ?
C19 P007 C1 C2 -10.7(2) . . . . ?
C19 P007 C1 C6 172.06(17) . . . . ?
C19 P007 C7 C8 -101.45(18) . . . . ?
C19 P007 C7 C12 74.02(18) . . . . ?
C19 P007 C13 C14 -164.56(18) . . . . ?
C19 P007 C13 C18 20.9(2) . . . . ?
