#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:40:57 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707439.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_7707439
loop_
_publ_author_name
'Huang, Xiaomeng'
'Qin, Yanyan'
'She, Pengfei'
'Meng, Haixing'
'Liu, Shujuan'
'Zhao, Qiang'
_publ_section_title
;
 Functionalized triphenylphosphine oxide-based manganese(II) complexes for
 luminescent printing.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8831
_journal_page_last               8836
_journal_paper_doi               10.1039/d1dt00914a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C38 H28 Br2 F6 Mn O2 P2'
_chemical_formula_sum            'C38 H28 Br2 F6 Mn O2 P2'
_chemical_formula_weight         907.33
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.906(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8485(17)
_cell_length_b                   14.0394(19)
_cell_length_c                   23.466(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.943
_cell_measurement_theta_min      2.261
_cell_volume                     3856.4(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      300.35
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33678
_diffrn_reflns_theta_full        28.2331
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  27.943
_exptl_absorpt_correction_T_min  2.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.4767.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.5627
_exptl_crystal_description       block
_exptl_crystal_F_000             1804.9380
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.2136
_refine_diff_density_min         -1.2622
_refine_diff_density_rms         0.1588
_refine_ls_d_res_high            0.7512
_refine_ls_d_res_low             11.5914
_refine_ls_goodness_of_fit_ref   1.1167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1167
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+4.3298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                6511
_reflns_number_total             9509
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00914a2.cif
_cod_data_source_block           CF3MnBr2
_cod_depositor_comments
'Adding full bibliography for 7707439--7707441.cif.'
_cod_database_code               7707439
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Br1 Br 0.99305(4) 0.48222(4) 0.32821(2) 0.06239(16) Uani 1.000000 .
Br2 Br 0.69939(5) 0.37026(4) 0.23076(2) 0.06530(17) Uani 1.000000 .
Mn1 Mn 0.79117(4) 0.43455(4) 0.32435(2) 0.03024(13) Uani 1.000000 .
P1 P 0.67285(8) 0.64376(7) 0.37039(4) 0.0334(2) Uani 1.000000 .
P2 P 0.76519(9) 0.23514(7) 0.40679(4) 0.0339(2) Uani 1.000000 .
O2 O 0.7822(2) 0.33467(18) 0.38694(12) 0.0423(6) Uani 1.000000 .
O1 O 0.7203(3) 0.55148(19) 0.35312(13) 0.0506(7) Uani 1.000000 .
F008 F 0.5913(3) 0.3589(2) 0.44696(13) 0.0733(8) Uani 1.000000 .
F009 F 0.5379(3) 0.40173(19) 0.35982(14) 0.0768(9) Uani 1.000000 .
F00A F 0.5871(3) 0.8273(2) 0.41814(15) 0.0831(10) Uani 1.000000 .
F00B F 0.4139(3) 0.3624(2) 0.4125(2) 0.1069(14) Uani 1.000000 .
C00C C 0.8669(3) 0.1562(3) 0.38198(17) 0.0420(9) Uani 1.000000 .
C00D C 0.6232(3) 0.1881(3) 0.38086(16) 0.0393(9) Uani 1.000000 .
C00E C 0.7070(3) 0.7357(3) 0.32245(16) 0.0376(8) Uani 1.000000 .
C00F C 0.7402(3) 0.6674(3) 0.44484(17) 0.0405(9) Uani 1.000000 .
C00G C 0.5220(3) 0.6330(3) 0.36806(18) 0.0384(9) Uani 1.000000 .
C00H C 0.6297(4) 0.8028(3) 0.29717(18) 0.0464(10) Uani 1.000000 .
H00H H 0.5552(4) 0.8027(3) 0.30499(18) 0.0557(12) Uiso 1.000000 R
C00I C 0.7893(3) 0.2262(3) 0.48419(16) 0.0393(9) Uani 1.000000 .
C00J C 0.6163(4) 0.0940(3) 0.3606(2) 0.0518(11) Uani 1.000000 .
H00J H 0.6830(4) 0.0591(3) 0.3604(2) 0.0622(13) Uiso 1.000000 R
C00K C 0.4747(4) 0.6183(3) 0.4178(2) 0.0548(12) Uani 1.000000 .
H00K H 0.5199(4) 0.6234(3) 0.4538(2) 0.0658(14) Uiso 1.000000 R
F00L F 0.7496(5) 0.8911(3) 0.4225(2) 0.1401(19) Uani 1.000000 .
C00M C 0.7416(4) 0.7515(3) 0.47692(19) 0.0538(11) Uani 1.000000 .
C00N C 0.6637(4) 0.8701(3) 0.2601(2) 0.0582(12) Uani 1.000000 .
H00N H 0.6118(4) 0.9154(3) 0.2432(2) 0.0699(15) Uiso 1.000000 R
C00O C 0.7275(5) 0.1664(3) 0.5144(2) 0.0608(13) Uani 1.000000 .
H00O H 0.6676(5) 0.1306(3) 0.4950(2) 0.0730(15) Uiso 1.000000 R
C00P C 0.5209(4) 0.2382(3) 0.37980(18) 0.0449(9) Uani 1.000000 .
C00Q C 0.4530(4) 0.6244(3) 0.3143(2) 0.0525(11) Uani 1.000000 .
H00Q H 0.4842(4) 0.6330(3) 0.2807(2) 0.0630(13) Uiso 1.000000 R
C00R C 0.7971(4) 0.5886(4) 0.4718(2) 0.0565(12) Uani 1.000000 .
H00R H 0.7965(4) 0.5317(4) 0.4515(2) 0.0678(14) Uiso 1.000000 R
C00S C 0.5118(5) 0.0524(4) 0.3410(2) 0.0680(14) Uani 1.000000 .
H00S H 0.5087(5) -0.0108(4) 0.3290(2) 0.0817(17) Uiso 1.000000 R
F00T F 0.6636(6) 0.8995(3) 0.4948(2) 0.176(3) Uani 1.000000 .
C00U C 0.9179(5) 0.0824(4) 0.4159(2) 0.0662(14) Uani 1.000000 .
H00U H 0.8997(5) 0.0724(4) 0.4526(2) 0.0794(17) Uiso 1.000000 R
C00V C 0.3597(4) 0.5957(4) 0.4137(3) 0.0756(16) Uani 1.000000 .
H00V H 0.3274(4) 0.5857(4) 0.4469(3) 0.091(2) Uiso 1.000000 R
C00W C 0.2943(4) 0.5885(4) 0.3606(3) 0.0755(17) Uani 1.000000 .
H00W H 0.2174(4) 0.5730(4) 0.3581(3) 0.091(2) Uiso 1.000000 R
C00X C 0.5165(4) 0.3392(3) 0.3998(2) 0.0575(12) Uani 1.000000 .
C00Y C 0.8178(4) 0.7350(3) 0.3093(2) 0.0555(12) Uani 1.000000 .
H00Y H 0.8696(4) 0.6888(3) 0.3251(2) 0.0666(14) Uiso 1.000000 R
C00Z C 0.8953(5) 0.1703(4) 0.3277(2) 0.0623(13) Uani 1.000000 .
H00Z H 0.8618(5) 0.2198(4) 0.3047(2) 0.0748(16) Uiso 1.000000 R
C010 C 0.8540(5) 0.5927(5) 0.5273(2) 0.0776(17) Uani 1.000000 .
H010 H 0.8903(5) 0.5388(5) 0.5444(2) 0.093(2) Uiso 1.000000 R
C011 C 0.7552(6) 0.1598(4) 0.5739(2) 0.0814(18) Uani 1.000000 .
H011 H 0.7137(6) 0.1194(4) 0.5943(2) 0.098(2) Uiso 1.000000 R
C012 C 0.7732(5) 0.8703(4) 0.2483(2) 0.0688(14) Uani 1.000000 .
H012 H 0.7957(5) 0.9161(4) 0.2237(2) 0.0825(17) Uiso 1.000000 R
C013 C 0.8781(4) 0.2800(4) 0.5136(2) 0.0606(13) Uani 1.000000 .
H013 H 0.9197(4) 0.3209(4) 0.4936(2) 0.0727(15) Uiso 1.000000 R
C014 C 0.4135(5) 0.1029(4) 0.3391(2) 0.0703(14) Uani 1.000000 .
H014 H 0.3437(5) 0.0748(4) 0.3250(2) 0.0843(17) Uiso 1.000000 R
C015 C 0.4172(4) 0.1960(4) 0.3582(2) 0.0614(13) Uani 1.000000 .
H015 H 0.3498(4) 0.2305(4) 0.3566(2) 0.0737(15) Uiso 1.000000 R
C016 C 0.8415(6) 0.2114(5) 0.6023(2) 0.0830(19) Uani 1.000000 .
H016 H 0.8593(6) 0.2061(5) 0.6422(2) 0.100(2) Uiso 1.000000 R
C017 C 0.3390(4) 0.6032(3) 0.3112(3) 0.0685(15) Uani 1.000000 .
H017 H 0.2925(4) 0.5990(3) 0.2756(3) 0.0822(18) Uiso 1.000000 R
C018 C 0.9963(5) 0.0236(4) 0.3949(3) 0.0858(19) Uani 1.000000 .
H018 H 1.0294(5) -0.0266(4) 0.4174(3) 0.103(2) Uiso 1.000000 R
C019 C 1.0249(5) 0.0390(4) 0.3416(3) 0.0832(18) Uani 1.000000 .
H019 H 1.0791(5) 0.0005(4) 0.3283(3) 0.100(2) Uiso 1.000000 R
C01A C 0.9734(6) 0.1113(4) 0.3076(3) 0.0834(18) Uani 1.000000 .
H01A H 0.9914(6) 0.1205(4) 0.2708(3) 0.100(2) Uiso 1.000000 R
C01B C 0.8572(5) 0.6765(5) 0.5575(2) 0.0789(17) Uani 1.000000 .
H01B H 0.8970(5) 0.6798(5) 0.5948(2) 0.095(2) Uiso 1.000000 R
C01C C 0.6838(7) 0.8404(4) 0.4543(3) 0.0845(19) Uani 1.000000 .
C01D C 0.8502(5) 0.8027(4) 0.2727(3) 0.0745(16) Uani 1.000000 .
H01D H 0.9245(5) 0.8030(4) 0.2644(3) 0.0894(19) Uiso 1.000000 R
C01E C 0.8020(5) 0.7549(4) 0.5329(2) 0.0731(16) Uani 1.000000 .
H01E H 0.8046(5) 0.8115(4) 0.5536(2) 0.0878(19) Uiso 1.000000 R
C01F C 0.9042(5) 0.2719(5) 0.5732(2) 0.0837(19) Uani 1.000000 .
H01F H 0.9637(5) 0.3073(5) 0.5934(2) 0.100(2) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Br2 Mn1 Br1 115.00(3) . . ?
O2 Mn1 Br1 108.46(8) . . ?
O2 Mn1 Br2 108.91(8) . . ?
O1 Mn1 Br1 102.66(9) . . ?
O1 Mn1 Br2 116.67(9) . . ?
O1 Mn1 O2 104.37(11) . . ?
C00E P1 O1 108.83(18) . . ?
C00F P1 O1 106.81(18) . . ?
C00F P1 C00E 111.02(18) . . ?
C00G P1 O1 109.60(17) . . ?
C00G P1 C00E 111.22(18) . . ?
C00G P1 C00F 109.26(18) . . ?
C00C P2 O2 110.18(17) . . ?
C00D P2 O2 113.37(17) . . ?
C00D P2 C00C 107.38(19) . . ?
C00I P2 O2 111.79(17) . . ?
C00I P2 C00C 105.93(18) . . ?
C00I P2 C00D 107.83(18) . . ?
P2 O2 Mn1 152.64(18) . . ?
P1 O1 Mn1 174.5(2) . . ?
C00U C00C P2 121.9(3) . . ?
C00Z C00C P2 118.8(3) . . ?
C00Z C00C C00U 119.3(4) . . ?
C00J C00D P2 117.2(3) . . ?
C00P C00D P2 125.2(3) . . ?
C00P C00D C00J 117.6(4) . . ?
C00H C00E P1 124.0(3) . . ?
C00Y C00E P1 116.3(3) . . ?
C00Y C00E C00H 119.6(4) . . ?
C00M C00F P1 129.2(3) . . ?
C00R C00F P1 113.3(3) . . ?
C00R C00F C00M 117.4(4) . . ?
C00K C00G P1 121.3(3) . . ?
C00Q C00G P1 118.6(3) . . ?
C00Q C00G C00K 119.3(4) . . ?
H00H C00H C00E 120.1(2) . . ?
C00N C00H C00E 119.8(4) . . ?
C00N C00H H00H 120.1(3) . . ?
C00O C00I P2 123.2(3) . . ?
C013 C00I P2 117.0(3) . . ?
C013 C00I C00O 119.8(4) . . ?
H00J C00J C00D 119.6(3) . . ?
C00S C00J C00D 120.9(4) . . ?
C00S C00J H00J 119.6(3) . . ?
H00K C00K C00G 120.1(3) . . ?
C00V C00K C00G 119.7(5) . . ?
C00V C00K H00K 120.1(3) . . ?
C01C C00M C00F 123.5(4) . . ?
C01E C00M C00F 119.8(5) . . ?
C01E C00M C01C 116.7(5) . . ?
H00N C00N C00H 119.8(3) . . ?
C012 C00N C00H 120.4(4) . . ?
C012 C00N H00N 119.8(3) . . ?
H00O C00O C00I 120.1(3) . . ?
C011 C00O C00I 119.7(5) . . ?
C011 C00O H00O 120.1(4) . . ?
C00X C00P C00D 122.9(4) . . ?
C015 C00P C00D 120.5(4) . . ?
C015 C00P C00X 116.7(4) . . ?
H00Q C00Q C00G 120.0(3) . . ?
C017 C00Q C00G 120.0(5) . . ?
C017 C00Q H00Q 120.0(3) . . ?
H00R C00R C00F 119.0(3) . . ?
C010 C00R C00F 121.9(5) . . ?
C010 C00R H00R 119.0(4) . . ?
H00S C00S C00J 119.7(3) . . ?
C014 C00S C00J 120.6(5) . . ?
C014 C00S H00S 119.7(3) . . ?
H00U C00U C00C 120.1(3) . . ?
C018 C00U C00C 119.7(5) . . ?
C018 C00U H00U 120.1(3) . . ?
H00V C00V C00K 120.2(3) . . ?
C00W C00V C00K 119.5(5) . . ?
C00W C00V H00V 120.2(3) . . ?
H00W C00W C00V 119.2(3) . . ?
C017 C00W C00V 121.6(5) . . ?
C017 C00W H00W 119.2(3) . . ?
F009 C00X F008 105.8(4) . . ?
F00B C00X F008 106.0(4) . . ?
F00B C00X F009 105.9(4) . . ?
C00P C00X F008 113.9(4) . . ?
C00P C00X F009 112.4(4) . . ?
C00P C00X F00B 112.1(4) . . ?
H00Y C00Y C00E 120.1(2) . . ?
C01D C00Y C00E 119.7(4) . . ?
C01D C00Y H00Y 120.1(3) . . ?
H00Z C00Z C00C 119.9(3) . . ?
C01A C00Z C00C 120.1(5) . . ?
C01A C00Z H00Z 119.9(3) . . ?
H010 C010 C00R 120.1(4) . . ?
C01B C010 C00R 119.8(5) . . ?
C01B C010 H010 120.1(3) . . ?
H011 C011 C00O 119.8(4) . . ?
C016 C011 C00O 120.5(6) . . ?
C016 C011 H011 119.8(3) . . ?
H012 C012 C00N 120.0(3) . . ?
C01D C012 C00N 120.1(4) . . ?
C01D C012 H012 120.0(3) . . ?
H013 C013 C00I 120.4(3) . . ?
C01F C013 C00I 119.3(5) . . ?
C01F C013 H013 120.4(4) . . ?
H014 C014 C00S 120.0(3) . . ?
C015 C014 C00S 120.0(5) . . ?
C015 C014 H014 120.0(3) . . ?
C014 C015 C00P 120.4(5) . . ?
H015 C015 C00P 119.8(3) . . ?
H015 C015 C014 119.8(3) . . ?
H016 C016 C011 119.5(3) . . ?
C01F C016 C011 121.0(5) . . ?
C01F C016 H016 119.5(4) . . ?
C00W C017 C00Q 119.8(5) . . ?
H017 C017 C00Q 120.1(3) . . ?
H017 C017 C00W 120.1(3) . . ?
H018 C018 C00U 119.8(3) . . ?
C019 C018 C00U 120.5(5) . . ?
C019 C018 H018 119.8(3) . . ?
H019 C019 C018 120.0(3) . . ?
C01A C019 C018 119.9(5) . . ?
C01A C019 H019 120.0(3) . . ?
C019 C01A C00Z 120.4(5) . . ?
H01A C01A C00Z 119.8(3) . . ?
H01A C01A C019 119.8(3) . . ?
H01B C01B C010 119.9(3) . . ?
C01E C01B C010 120.1(5) . . ?
C01E C01B H01B 119.9(3) . . ?
F00L C01C F00A 103.5(5) . . ?
C00M C01C F00A 114.6(5) . . ?
C00M C01C F00L 111.4(6) . . ?
F00T C01C F00A 108.3(6) . . ?
F00T C01C F00L 104.6(6) . . ?
F00T C01C C00M 113.6(5) . . ?
C012 C01D C00Y 120.4(5) . . ?
H01D C01D C00Y 119.8(3) . . ?
H01D C01D C012 119.8(3) . . ?
C01B C01E C00M 120.9(5) . . ?
H01E C01E C00M 119.6(3) . . ?
H01E C01E C01B 119.6(3) . . ?
C016 C01F C013 119.7(6) . . ?
H01F C01F C013 120.1(4) . . ?
H01F C01F C016 120.1(4) . . ?
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 2.4719(7) . ?
Br2 Mn1 2.4658(7) . ?
Mn1 O2 2.045(3) . ?
Mn1 O1 2.008(3) . ?
P1 O1 1.493(3) . ?
P1 C00E 1.799(4) . ?
P1 C00F 1.835(4) . ?
P1 C00G 1.786(4) . ?
P2 O2 1.497(3) . ?
P2 C00C 1.799(4) . ?
P2 C00D 1.822(4) . ?
P2 C00I 1.799(4) . ?
F008 C00X 1.334(6) . ?
F009 C00X 1.338(6) . ?
F00A C01C 1.330(7) . ?
F00B C00X 1.336(5) . ?
C00C C00U 1.387(6) . ?
C00C C00Z 1.381(6) . ?
C00D C00J 1.402(6) . ?
C00D C00P 1.399(6) . ?
C00E C00H 1.381(5) . ?
C00E C00Y 1.395(6) . ?
C00F C00M 1.398(6) . ?
C00F C00R 1.395(6) . ?
C00G C00K 1.387(6) . ?
C00G C00Q 1.398(6) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.385(6) . ?
C00I C00O 1.380(6) . ?
C00I C013 1.388(6) . ?
C00J H00J 0.9300 . ?
C00J C00S 1.382(7) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.387(6) . ?
F00L C01C 1.360(8) . ?
C00M C01C 1.482(7) . ?
C00M C01E 1.395(7) . ?
C00N H00N 0.9300 . ?
C00N C012 1.369(7) . ?
C00O H00O 0.9300 . ?
C00O C011 1.387(7) . ?
C00P C00X 1.497(6) . ?
C00P C015 1.387(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C017 1.374(7) . ?
C00R H00R 0.9300 . ?
C00R C010 1.372(7) . ?
C00S H00S 0.9300 . ?
C00S C014 1.359(7) . ?
F00T C01C 1.311(7) . ?
C00U H00U 0.9300 . ?
C00U C018 1.389(7) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.365(8) . ?
C00W H00W 0.9300 . ?
C00W C017 1.362(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C01D 1.375(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C01A 1.379(7) . ?
C010 H010 0.9300 . ?
C010 C01B 1.371(9) . ?
C011 H011 0.9300 . ?
C011 C016 1.342(9) . ?
C012 H012 0.9300 . ?
C012 C01D 1.378(7) . ?
C013 H013 0.9300 . ?
C013 C01F 1.391(7) . ?
C014 H014 0.9300 . ?
C014 C015 1.379(7) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01F 1.377(9) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C019 1.363(8) . ?
C019 H019 0.9300 . ?
C019 C01A 1.375(8) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01E 1.362(8) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
