# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CF3MnBr2
_database_code_depnum_ccdc_archive 'CCDC 2056435'
loop_
_audit_author_name
_audit_author_address
Pengfei
;NJUPT
China
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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

_symmetry_Int_Tables_number      14
_cell_length_a                   11.8485(17)
_cell_length_b                   14.0394(19)
_cell_length_c                   23.466(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.906(4)
_cell_angle_gamma                90
_cell_volume                     3856.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.943
_cell_measurement_theta_min      2.261
_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_density_meas      .
_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
_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
_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
_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)
_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)'
_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_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.1167
_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
_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)
;
_atom_sites_solution_primary     direct
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_
_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 . ?

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) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MeOMnBr2
_database_code_depnum_ccdc_archive 'CCDC 2056437'
loop_
_audit_author_name
_audit_author_address
Pengfei
;NJUPT
China
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Br2 Mn O4 P2'
_chemical_formula_sum            'C38 H34 Br2 Mn O4 P2'
_chemical_formula_weight         831.35
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.152(5)
_cell_length_b                   11.553(3)
_cell_length_c                   18.905(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.307(7)
_cell_angle_gamma                90
_cell_volume                     3741.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.581
_cell_measurement_theta_min      2.198
_shelx_estimated_absorpt_T_max   0.623
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  26.59
_exptl_absorpt_correction_T_min  2.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      301.27
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5705
_reflns_number_total             9227
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         9227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.9006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01G), C01B(H01H)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C019(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br01 Br 0.36392(2) 0.55394(4) 0.80402(2) 0.06481(14) Uani 1 1 d . . . . .
Br02 Br 0.13675(2) 0.42285(4) 0.71303(3) 0.06581(15) Uani 1 1 d . . . . .
Mn03 Mn 0.24978(3) 0.51991(4) 0.69115(3) 0.03925(14) Uani 1 1 d . . . . .
P004 P 0.28190(5) 0.41306(8) 0.53479(5) 0.0387(2) Uani 1 1 d . . . . .
P005 P 0.22271(5) 0.80168(8) 0.63853(5) 0.0411(2) Uani 1 1 d . . . . .
O006 O 0.28813(14) 0.4373(2) 0.61469(13) 0.0522(6) Uani 1 1 d . . . . .
O007 O 0.20907(14) 0.6729(2) 0.63899(14) 0.0563(6) Uani 1 1 d . . . . .
O008 O 0.31438(16) 0.3131(2) 0.40564(13) 0.0619(7) Uani 1 1 d . . . . .
O009 O 0.19754(17) 1.0493(2) 0.64638(17) 0.0690(8) Uani 1 1 d . . . . .
C00A C 0.32524(18) 0.5280(3) 0.49803(18) 0.0408(7) Uani 1 1 d . . . . .
C00B C 0.34735(19) 0.2447(3) 0.4674(2) 0.0464(8) Uani 1 1 d . . . . .
C00C C 0.18119(18) 0.3944(3) 0.47794(18) 0.0442(8) Uani 1 1 d . . . . .
C00D C 0.33631(17) 0.2841(3) 0.53337(18) 0.0409(7) Uani 1 1 d . . . . .
C00E C 0.1871(2) 0.8515(3) 0.54281(18) 0.0462(8) Uani 1 1 d . . . . .
C00F C 0.16767(18) 0.8740(3) 0.68913(17) 0.0437(8) Uani 1 1 d . . . . .
C00G C 0.1567(2) 0.9930(4) 0.68461(19) 0.0508(9) Uani 1 1 d . . . . .
C00H C 0.3891(2) 0.1441(4) 0.4679(2) 0.0619(11) Uani 1 1 d . . . . .
H00H H 0.3957 0.1166 0.4241 0.074 Uiso 1 1 calc R . . . .
C00I C 0.32359(19) 0.8390(3) 0.6800(2) 0.0497(9) Uani 1 1 d . . . . .
C00J C 0.3689(2) 0.2225(3) 0.5993(2) 0.0544(9) Uani 1 1 d . . . . .
H00J H 0.3619 0.2479 0.6433 0.065 Uiso 1 1 calc R . . . .
C00K C 0.1285(2) 0.4814(4) 0.4789(2) 0.0593(10) Uani 1 1 d . . . . .
H00K H 0.1463 0.5487 0.5062 0.071 Uiso 1 1 calc R . . . .
C00L C 0.1324(2) 0.8092(4) 0.7309(2) 0.0607(11) Uani 1 1 d . . . . .
H00L H 0.1400 0.7295 0.7353 0.073 Uiso 1 1 calc R . . . .
C00M C 0.4044(2) 0.5465(4) 0.5309(3) 0.0683(12) Uani 1 1 d . . . . .
H00M H 0.4331 0.4993 0.5702 0.082 Uiso 1 1 calc R . . . .
C00N C 0.1533(2) 0.2937(4) 0.4380(2) 0.0644(11) Uani 1 1 d . . . . .
H00N H 0.1878 0.2353 0.4361 0.077 Uiso 1 1 calc R . . . .
C00O C 0.2843(2) 0.5995(4) 0.4394(2) 0.0602(10) Uani 1 1 d . . . . .
H00O H 0.2310 0.5880 0.4158 0.072 Uiso 1 1 calc R . . . .
C00P C 0.1106(3) 1.0473(4) 0.7199(3) 0.0737(13) Uani 1 1 d . . . . .
H00P H 0.1039 1.1272 0.7173 0.088 Uiso 1 1 calc R . . . .
C00Q C 0.4120(2) 0.1231(4) 0.5999(3) 0.0686(12) Uani 1 1 d . . . . .
H00Q H 0.4348 0.0823 0.6441 0.082 Uiso 1 1 calc R . . . .
C00R C 0.4205(3) 0.0862(4) 0.5343(3) 0.0757(13) Uani 1 1 d . . . . .
H00R H 0.4488 0.0189 0.5348 0.091 Uiso 1 1 calc R . . . .
C00S C 0.2302(3) 0.9138(4) 0.5094(2) 0.0655(11) Uani 1 1 d . . . . .
H00S H 0.2814 0.9338 0.5365 0.079 Uiso 1 1 calc R . . . .
C00T C 0.0502(2) 0.4680(5) 0.4396(2) 0.0735(14) Uani 1 1 d . . . . .
H00T H 0.0156 0.5279 0.4386 0.088 Uiso 1 1 calc R . . . .
C00U C 0.0231(2) 0.3672(5) 0.4021(3) 0.0780(14) Uani 1 1 d . . . . .
H00U H -0.0301 0.3578 0.3774 0.094 Uiso 1 1 calc R . . . .
C00V C 0.3502(2) 0.9084(4) 0.7427(2) 0.0744(13) Uani 1 1 d . . . . .
H00V H 0.3147 0.9409 0.7630 0.089 Uiso 1 1 calc R . . . .
C00W C 0.3996(3) 0.7041(4) 0.4487(3) 0.0738(13) Uani 1 1 d . . . . .
H00W H 0.4245 0.7633 0.4322 0.089 Uiso 1 1 calc R . . . .
C00X C 0.0746(3) 0.9797(6) 0.7591(3) 0.0888(17) Uani 1 1 d . . . . .
H00X H 0.0418 1.0148 0.7814 0.107 Uiso 1 1 calc R . . . .
C00Y C 0.0856(3) 0.8642(6) 0.7661(2) 0.0837(15) Uani 1 1 d . . . . .
H00Y H 0.0620 0.8214 0.7943 0.100 Uiso 1 1 calc R . . . .
C00Z C 0.3220(3) 0.6879(4) 0.4158(2) 0.0742(13) Uani 1 1 d . . . . .
H00Z H 0.2938 0.7364 0.3771 0.089 Uiso 1 1 calc R . . . .
C010 C 0.0736(3) 0.2801(5) 0.4007(3) 0.0835(14) Uani 1 1 d . . . . .
H010 H 0.0548 0.2119 0.3750 0.100 Uiso 1 1 calc R . . . .
C011 C 0.4415(2) 0.6344(4) 0.5060(3) 0.0797(14) Uani 1 1 d . . . . .
H011 H 0.4949 0.6459 0.5283 0.096 Uiso 1 1 calc R . . . .
C012 C 0.1110(3) 0.8199(5) 0.5013(2) 0.0832(15) Uani 1 1 d . . . . .
H012 H 0.0811 0.7766 0.5232 0.100 Uiso 1 1 calc R . . . .
C013 C 0.3165(3) 0.2765(5) 0.3347(2) 0.0851(15) Uani 1 1 d . . . . .
H01A H 0.2948 0.3359 0.2982 0.128 Uiso 1 1 calc GR . . . .
H01B H 0.2866 0.2068 0.3200 0.128 Uiso 1 1 calc GR . . . .
H01C H 0.3696 0.2621 0.3378 0.128 Uiso 1 1 calc GR . . . .
C014 C 0.1981(3) 0.9478(4) 0.4348(3) 0.0814(14) Uani 1 1 d . . . . .
H014 H 0.2278 0.9906 0.4124 0.098 Uiso 1 1 calc R . . . .
C015 C 0.4815(3) 0.8813(6) 0.7462(4) 0.107(2) Uani 1 1 d . . . . .
H015 H 0.5347 0.8950 0.7687 0.128 Uiso 1 1 calc R . . . .
C016 C 0.3776(2) 0.7897(5) 0.6520(3) 0.0863(15) Uani 1 1 d . . . . .
H016 H 0.3611 0.7403 0.6110 0.104 Uiso 1 1 calc R . . . .
C017 C 0.1244(3) 0.9191(5) 0.3951(3) 0.0925(17) Uani 1 1 d . . . . .
H017 H 0.1029 0.9437 0.3457 0.111 Uiso 1 1 calc R . . . .
C018 C 0.4288(3) 0.9300(5) 0.7756(3) 0.102(2) Uani 1 1 d . . . . .
H018 H 0.4462 0.9774 0.8177 0.122 Uiso 1 1 calc R . . . .
C019 C 0.1686(4) 1.1534(5) 0.6095(4) 0.114(2) Uani 1 1 d . . . . .
H01D H 0.1210 1.1386 0.5692 0.172 Uiso 1 1 calc GR . . . .
H01E H 0.2063 1.1862 0.5899 0.172 Uiso 1 1 calc GR . . . .
H01F H 0.1586 1.2065 0.6443 0.172 Uiso 1 1 calc GR . . . .
C01A C 0.4560(3) 0.8136(6) 0.6848(4) 0.114(2) Uani 1 1 d . . . . .
H01G H 0.4917 0.7827 0.6643 0.137 Uiso 1 1 calc R . . . .
C01B C 0.0805(3) 0.8540(6) 0.4267(3) 0.113(2) Uani 1 1 d . . . . .
H01H H 0.0301 0.8324 0.3982 0.136 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br01 Mn03 2.4652(8) . ?
Br02 Mn03 2.4898(8) . ?
Mn03 O006 2.037(2) . ?
Mn03 O007 2.039(2) . ?
P004 O006 1.503(2) . ?
P004 C00A 1.797(3) . ?
P004 C00C 1.801(3) . ?
P004 C00D 1.792(3) . ?
P005 O007 1.509(3) . ?
P005 C00E 1.803(3) . ?
P005 C00F 1.801(3) . ?
P005 C00I 1.790(4) . ?
O008 C00B 1.373(4) . ?
O008 C013 1.419(4) . ?
O009 C00G 1.359(5) . ?
O009 C019 1.402(5) . ?
C00A C00M 1.381(5) . ?
C00A C00O 1.385(5) . ?
C00B C00D 1.403(4) . ?
C00B C00H 1.386(5) . ?
C00C C00K 1.391(5) . ?
C00C C00N 1.388(5) . ?
C00D C00J 1.387(5) . ?
C00E C00S 1.364(5) . ?
C00E C012 1.392(5) . ?
C00F C00G 1.388(5) . ?
C00F C00L 1.388(5) . ?
C00G C00P 1.381(5) . ?
C00H H00H 0.9300 . ?
C00H C00R 1.369(6) . ?
C00I C00V 1.379(6) . ?
C00I C016 1.382(5) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.388(6) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.379(6) . ?
C00L H00L 0.9300 . ?
C00L C00Y 1.394(6) . ?
C00M H00M 0.9300 . ?
C00M C011 1.384(6) . ?
C00N H00N 0.9300 . ?
C00N C010 1.392(5) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.383(6) . ?
C00P H00P 0.9300 . ?
C00P C00X 1.381(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.367(6) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C014 1.392(6) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.368(7) . ?
C00U H00U 0.9300 . ?
C00U C010 1.367(7) . ?
C00V H00V 0.9300 . ?
C00V C018 1.378(6) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.351(6) . ?
C00W C011 1.362(6) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.349(7) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01B 1.390(6) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C014 C017 1.341(7) . ?
C015 H015 0.9300 . ?
C015 C018 1.377(9) . ?
C015 C01A 1.349(9) . ?
C016 H016 0.9300 . ?
C016 C01A 1.379(7) . ?
C017 H017 0.9300 . ?
C017 C01B 1.369(7) . ?
C018 H018 0.9300 . ?
C019 H01D 0.9600 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C01A H01G 0.9300 . ?
C01B H01H 0.9300 . ?

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
Br01 Mn03 Br02 115.53(3) . . ?
O006 Mn03 Br01 107.60(7) . . ?
O006 Mn03 Br02 113.61(8) . . ?
O006 Mn03 O007 102.53(11) . . ?
O007 Mn03 Br01 110.29(8) . . ?
O007 Mn03 Br02 106.48(8) . . ?
O006 P004 C00A 110.72(15) . . ?
O006 P004 C00C 110.25(14) . . ?
O006 P004 C00D 108.14(15) . . ?
C00A P004 C00C 110.20(15) . . ?
C00D P004 C00A 107.14(15) . . ?
C00D P004 C00C 110.32(16) . . ?
O007 P005 C00E 108.39(16) . . ?
O007 P005 C00F 109.48(16) . . ?
O007 P005 C00I 112.41(16) . . ?
C00F P005 C00E 107.87(15) . . ?
C00I P005 C00E 109.78(16) . . ?
C00I P005 C00F 108.81(17) . . ?
P004 O006 Mn03 150.52(16) . . ?
P005 O007 Mn03 145.42(16) . . ?
C00B O008 C013 119.5(3) . . ?
C00G O009 C019 119.6(3) . . ?
C00M C00A P004 117.6(3) . . ?
C00M C00A C00O 118.2(3) . . ?
C00O C00A P004 124.2(3) . . ?
O008 C00B C00D 114.8(3) . . ?
O008 C00B C00H 124.9(3) . . ?
C00H C00B C00D 120.4(4) . . ?
C00K C00C P004 118.2(3) . . ?
C00N C00C P004 122.7(3) . . ?
C00N C00C C00K 118.9(3) . . ?
C00B C00D P004 121.7(3) . . ?
C00J C00D P004 119.1(3) . . ?
C00J C00D C00B 119.2(3) . . ?
C00S C00E P005 124.3(3) . . ?
C00S C00E C012 119.4(4) . . ?
C012 C00E P005 116.2(3) . . ?
C00G C00F P005 121.4(3) . . ?
C00G C00F C00L 119.1(3) . . ?
C00L C00F P005 119.5(3) . . ?
O009 C00G C00F 114.5(3) . . ?
O009 C00G C00P 124.3(4) . . ?
C00P C00G C00F 121.2(4) . . ?
C00B C00H H00H 120.8 . . ?
C00R C00H C00B 118.5(4) . . ?
C00R C00H H00H 120.8 . . ?
C00V C00I P005 122.2(3) . . ?
C00V C00I C016 118.6(4) . . ?
C016 C00I P005 119.1(3) . . ?
C00D C00J H00J 119.9 . . ?
C00D C00J C00Q 120.2(4) . . ?
C00Q C00J H00J 119.9 . . ?
C00C C00K H00K 119.9 . . ?
C00T C00K C00C 120.2(4) . . ?
C00T C00K H00K 119.9 . . ?
C00F C00L H00L 120.2 . . ?
C00F C00L C00Y 119.6(5) . . ?
C00Y C00L H00L 120.2 . . ?
C00A C00M H00M 119.6 . . ?
C00A C00M C011 120.7(4) . . ?
C011 C00M H00M 119.6 . . ?
C00C C00N H00N 120.0 . . ?
C00C C00N C010 120.1(4) . . ?
C010 C00N H00N 120.0 . . ?
C00A C00O H00O 119.8 . . ?
C00Z C00O C00A 120.4(4) . . ?
C00Z C00O H00O 119.8 . . ?
C00G C00P H00P 120.9 . . ?
C00X C00P C00G 118.2(5) . . ?
C00X C00P H00P 120.9 . . ?
C00J C00Q H00Q 120.5 . . ?
C00R C00Q C00J 118.9(4) . . ?
C00R C00Q H00Q 120.5 . . ?
C00H C00R H00R 118.6 . . ?
C00Q C00R C00H 122.8(4) . . ?
C00Q C00R H00R 118.6 . . ?
C00E C00S H00S 119.8 . . ?
C00E C00S C014 120.4(4) . . ?
C014 C00S H00S 119.8 . . ?
C00K C00T H00T 119.8 . . ?
C00U C00T C00K 120.3(4) . . ?
C00U C00T H00T 119.8 . . ?
C00T C00U H00U 119.7 . . ?
C010 C00U C00T 120.5(4) . . ?
C010 C00U H00U 119.7 . . ?
C00I C00V H00V 119.7 . . ?
C00I C00V C018 120.6(5) . . ?
C018 C00V H00V 119.7 . . ?
C00Z C00W H00W 119.8 . . ?
C00Z C00W C011 120.5(4) . . ?
C011 C00W H00W 119.8 . . ?
C00P C00X H00X 119.0 . . ?
C00Y C00X C00P 122.1(4) . . ?
C00Y C00X H00X 119.0 . . ?
C00L C00Y H00Y 120.0 . . ?
C00X C00Y C00L 119.9(4) . . ?
C00X C00Y H00Y 120.0 . . ?
C00O C00Z H00Z 119.8 . . ?
C00W C00Z C00O 120.4(4) . . ?
C00W C00Z H00Z 119.8 . . ?
C00N C010 H010 120.1 . . ?
C00U C010 C00N 119.9(5) . . ?
C00U C010 H010 120.1 . . ?
C00M C011 H011 120.1 . . ?
C00W C011 C00M 119.8(4) . . ?
C00W C011 H011 120.1 . . ?
C00E C012 H012 120.5 . . ?
C01B C012 C00E 119.1(4) . . ?
C01B C012 H012 120.5 . . ?
O008 C013 H01A 109.5 . . ?
O008 C013 H01B 109.5 . . ?
O008 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00S C014 H014 119.9 . . ?
C017 C014 C00S 120.2(4) . . ?
C017 C014 H014 119.9 . . ?
C018 C015 H015 120.1 . . ?
C01A C015 H015 120.1 . . ?
C01A C015 C018 119.9(5) . . ?
C00I C016 H016 119.9 . . ?
C01A C016 C00I 120.2(5) . . ?
C01A C016 H016 119.9 . . ?
C014 C017 H017 119.7 . . ?
C014 C017 C01B 120.6(4) . . ?
C01B C017 H017 119.7 . . ?
C00V C018 C015 119.9(6) . . ?
C00V C018 H018 120.1 . . ?
C015 C018 H018 120.1 . . ?
O009 C019 H01D 109.5 . . ?
O009 C019 H01E 109.5 . . ?
O009 C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C015 C01A C016 120.8(6) . . ?
C015 C01A H01G 119.6 . . ?
C016 C01A H01G 119.6 . . ?
C012 C01B H01H 119.9 . . ?
C017 C01B C012 120.3(5) . . ?
C017 C01B H01H 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_222
_database_code_depnum_ccdc_archive 'CCDC 2056436'
loop_
_audit_author_name
_audit_author_address
Pengfei
;NJUPT
China
;
_audit_update_record             
;
2021-04-10 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 Br2 Mn N2 O2 P2'
_chemical_formula_sum            'C40 H40 Br2 Mn N2 O2 P2'
_chemical_formula_weight         857.44
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.8598(17)
_cell_length_b                   12.7324(13)
_cell_length_c                   18.1108(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.791(3)
_cell_angle_gamma                90
_cell_volume                     3879.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    299
_cell_measurement_theta_max      27.233
_cell_measurement_theta_min      2.262
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  27.243
_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 0.1226 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.6524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      299.24
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6114
_reflns_number_total             9627
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+1.4639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C016(H016),
 C017(H017), C018(H018), C01B(H01J), C01C(H01K)
2.b Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01A(H01G,H01H,H01I), C01D(H01L,
 H01M,H01N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.68652(2) 0.47409(3) 0.45951(2) 0.05682(11) Uani 1 1 d . . . . .
Br2 Br 0.79410(2) 0.75529(3) 0.39282(2) 0.06496(12) Uani 1 1 d . . . . .
Mn1 Mn 0.74314(2) 0.57773(3) 0.35886(2) 0.03495(11) Uani 1 1 d . . . . .
P1 P 0.59418(4) 0.54468(6) 0.22056(4) 0.03417(16) Uani 1 1 d . . . . .
P2 P 0.89760(4) 0.41868(6) 0.30033(4) 0.03662(17) Uani 1 1 d . . . . .
O1 O 0.65476(11) 0.58518(16) 0.27831(10) 0.0453(5) Uani 1 1 d . . . . .
O2 O 0.82996(11) 0.49022(16) 0.31566(11) 0.0457(5) Uani 1 1 d . . . . .
N1 N 0.45174(15) 0.4324(2) 0.15050(14) 0.0496(6) Uani 1 1 d . . . . .
N2 N 1.05682(16) 0.2962(2) 0.34421(15) 0.0555(7) Uani 1 1 d . . . . .
C00A C 0.50300(17) 0.5173(2) 0.26259(14) 0.0376(6) Uani 1 1 d . . . . .
C00B C 0.91520(17) 0.4253(2) 0.20365(15) 0.0380(6) Uani 1 1 d . . . . .
C00C C 0.63174(16) 0.4273(2) 0.18015(15) 0.0376(6) Uani 1 1 d . . . . .
C00D C 0.87061(17) 0.2851(2) 0.31841(16) 0.0413(7) Uani 1 1 d . . . . .
C00E C 0.44020(18) 0.4665(2) 0.22419(16) 0.0443(7) Uani 1 1 d . . . . .
C00F C 0.57682(17) 0.6425(2) 0.14984(14) 0.0394(6) Uani 1 1 d . . . . .
C00G C 0.98545(17) 0.4621(2) 0.35492(15) 0.0408(7) Uani 1 1 d . . . . .
C00H C 0.98591(18) 0.3978(3) 0.17526(17) 0.0485(8) Uani 1 1 d . . . . .
H00H H 1.0288 0.3778 0.2070 0.058 Uiso 1 1 calc R . . . .
C00I C 0.66385(18) 0.3514(2) 0.22855(18) 0.0487(8) Uani 1 1 d . . . . .
H00I H 0.6647 0.3624 0.2794 0.058 Uiso 1 1 calc R . . . .
C00J C 1.05403(18) 0.4028(3) 0.37058(16) 0.0474(7) Uani 1 1 d . . . . .
C00K C 0.4952(2) 0.5494(2) 0.33493(16) 0.0470(7) Uani 1 1 d . . . . .
H00K H 0.5374 0.5828 0.3609 0.056 Uiso 1 1 calc R . . . .
C00L C 0.85206(19) 0.4566(3) 0.15577(17) 0.0515(8) Uani 1 1 d . . . . .
H00L H 0.8041 0.4764 0.1742 0.062 Uiso 1 1 calc R . . . .
C00M C 0.8911(2) 0.2019(3) 0.27373(19) 0.0549(8) Uani 1 1 d . . . . .
H00M H 0.9219 0.2141 0.2339 0.066 Uiso 1 1 calc R . . . .
C00N C 0.8236(2) 0.2653(3) 0.37723(17) 0.0537(8) Uani 1 1 d . . . . .
H00N H 0.8083 0.3200 0.4072 0.064 Uiso 1 1 calc R . . . .
C00O C 0.5055(2) 0.6968(2) 0.14192(17) 0.0526(8) Uani 1 1 d . . . . .
H00O H 0.4644 0.6806 0.1718 0.063 Uiso 1 1 calc R . . . .
C00P C 0.9314(2) 0.4295(3) 0.05295(18) 0.0565(9) Uani 1 1 d . . . . .
H00P H 0.9369 0.4304 0.0022 0.068 Uiso 1 1 calc R . . . .
C00Q C 0.6301(2) 0.4097(3) 0.10461(17) 0.0520(8) Uani 1 1 d . . . . .
H00Q H 0.6077 0.4594 0.0719 0.062 Uiso 1 1 calc R . . . .
C00R C 0.9828(2) 0.5655(3) 0.38061(18) 0.0562(8) Uani 1 1 d . . . . .
H00R H 0.9372 0.6054 0.3707 0.067 Uiso 1 1 calc R . . . .
C00S C 0.6388(2) 0.6692(3) 0.10669(17) 0.0588(9) Uani 1 1 d . . . . .
H00S H 0.6873 0.6344 0.1130 0.071 Uiso 1 1 calc R . . . .
C00T C 0.8610(2) 0.4580(3) 0.07999(18) 0.0605(9) Uani 1 1 d . . . . .
H00T H 0.8187 0.4784 0.0476 0.073 Uiso 1 1 calc R . . . .
C00U C 0.9936(2) 0.3996(3) 0.10003(18) 0.0575(9) Uani 1 1 d . . . . .
H00U H 1.0415 0.3802 0.0813 0.069 Uiso 1 1 calc R . . . .
C00V C 0.6943(2) 0.2602(3) 0.2013(2) 0.0658(10) Uani 1 1 d . . . . .
H00V H 0.7152 0.2089 0.2336 0.079 Uiso 1 1 calc R . . . .
C00W C 0.3703(2) 0.4486(3) 0.2590(2) 0.0635(10) Uani 1 1 d . . . . .
H00W H 0.3279 0.4141 0.2341 0.076 Uiso 1 1 calc R . . . .
C00X C 0.7999(2) 0.1634(3) 0.3908(2) 0.0674(10) Uani 1 1 d . . . . .
H00X H 0.7688 0.1501 0.4303 0.081 Uiso 1 1 calc R . . . .
C00Y C 0.4263(2) 0.5325(3) 0.3682(2) 0.0630(10) Uani 1 1 d . . . . .
H00Y H 0.4213 0.5552 0.4165 0.076 Uiso 1 1 calc R . . . .
C00Z C 0.5573(3) 0.8001(3) 0.0464(2) 0.0788(13) Uani 1 1 d . . . . .
H00Z H 0.5509 0.8533 0.0113 0.095 Uiso 1 1 calc R . . . .
C010 C 1.1173(2) 0.4484(3) 0.4119(2) 0.0690(11) Uani 1 1 d . . . . .
H010 H 1.1630 0.4091 0.4233 0.083 Uiso 1 1 calc R . . . .
C011 C 0.4958(3) 0.7768(3) 0.0882(2) 0.0699(11) Uani 1 1 d . . . . .
H011 H 0.4480 0.8131 0.0816 0.084 Uiso 1 1 calc R . . . .
C012 C 0.6617(2) 0.3181(3) 0.0779(2) 0.0679(10) Uani 1 1 d . . . . .
H012 H 0.6611 0.3065 0.0272 0.082 Uiso 1 1 calc R . . . .
C013 C 0.8659(2) 0.1016(3) 0.2884(2) 0.0681(10) Uani 1 1 d . . . . .
H013 H 0.8793 0.0464 0.2580 0.082 Uiso 1 1 calc R . . . .
C014 C 0.6280(3) 0.7481(3) 0.0540(2) 0.0762(12) Uani 1 1 d . . . . .
H014 H 0.6688 0.7654 0.0241 0.091 Uiso 1 1 calc R . . . .
C015 C 0.4577(2) 0.3169(3) 0.1467(2) 0.0663(10) Uani 1 1 d . . . . .
H01A H 0.4970 0.2927 0.1836 0.099 Uiso 1 1 calc GR . . . .
H01B H 0.4728 0.2966 0.0986 0.099 Uiso 1 1 calc GR . . . .
H01C H 0.4071 0.2863 0.1555 0.099 Uiso 1 1 calc GR . . . .
C016 C 0.3643(2) 0.4823(3) 0.3308(2) 0.0667(10) Uani 1 1 d . . . . .
H016 H 0.3175 0.4707 0.3540 0.080 Uiso 1 1 calc R . . . .
C017 C 0.8213(2) 0.0826(3) 0.3473(2) 0.0717(11) Uani 1 1 d . . . . .
H017 H 0.8055 0.0144 0.3575 0.086 Uiso 1 1 calc R . . . .
C018 C 1.1137(2) 0.5502(3) 0.4362(2) 0.0759(12) Uani 1 1 d . . . . .
H018 H 1.1569 0.5794 0.4634 0.091 Uiso 1 1 calc R . . . .
C019 C 0.3923(2) 0.4714(3) 0.0948(2) 0.0747(11) Uani 1 1 d . . . . .
H01D H 0.3417 0.4402 0.1027 0.112 Uiso 1 1 calc GR . . . .
H01E H 0.4077 0.4532 0.0464 0.112 Uiso 1 1 calc GR . . . .
H01F H 0.3883 0.5464 0.0988 0.112 Uiso 1 1 calc GR . . . .
C01A C 1.0396(2) 0.2219(3) 0.4036(2) 0.0780(12) Uani 1 1 d . . . . .
H01G H 1.0827 0.2226 0.4410 0.117 Uiso 1 1 calc GR . . . .
H01H H 1.0336 0.1525 0.3834 0.117 Uiso 1 1 calc GR . . . .
H01I H 0.9914 0.2424 0.4250 0.117 Uiso 1 1 calc GR . . . .
C01B C 0.6937(2) 0.2450(3) 0.1259(3) 0.0743(12) Uani 1 1 d . . . . .
H01J H 0.7155 0.1840 0.1076 0.089 Uiso 1 1 calc R . . . .
C01C C 1.0472(2) 0.6088(3) 0.4206(2) 0.0727(11) Uani 1 1 d . . . . .
H01K H 1.0451 0.6779 0.4369 0.087 Uiso 1 1 calc R . . . .
C01D C 1.1317(3) 0.2685(4) 0.3120(2) 0.0867(13) Uani 1 1 d . . . . .
H01L H 1.1450 0.3219 0.2775 0.130 Uiso 1 1 calc GR . . . .
H01M H 1.1258 0.2024 0.2869 0.130 Uiso 1 1 calc GR . . . .
H01N H 1.1733 0.2633 0.3507 0.130 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4911(5) . ?
Br2 Mn1 2.4815(6) . ?
Mn1 O1 2.0174(18) . ?
Mn1 O2 2.0365(19) . ?
P1 O1 1.5039(19) . ?
P1 C00A 1.794(3) . ?
P1 C00C 1.798(3) . ?
P1 C00F 1.797(3) . ?
P2 O2 1.500(2) . ?
P2 C00B 1.797(3) . ?
P2 C00D 1.796(3) . ?
P2 C00G 1.812(3) . ?
N1 C00E 1.429(4) . ?
N1 C015 1.476(4) . ?
N1 C019 1.461(4) . ?
N2 C00J 1.441(4) . ?
N2 C01A 1.475(4) . ?
N2 C01D 1.468(4) . ?
C00A C00E 1.388(4) . ?
C00A C00K 1.387(4) . ?
C00B C00H 1.375(4) . ?
C00B C00L 1.386(4) . ?
C00C C00I 1.390(4) . ?
C00C C00Q 1.385(4) . ?
C00D C00M 1.390(4) . ?
C00D C00N 1.392(4) . ?
C00E C00W 1.392(4) . ?
C00F C00O 1.386(4) . ?
C00F C00S 1.388(4) . ?
C00G C00J 1.394(4) . ?
C00G C00R 1.397(4) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.377(4) . ?
C00I H00I 0.9300 . ?
C00I C00V 1.375(4) . ?
C00J C010 1.389(5) . ?
C00K H00K 0.9300 . ?
C00K C00Y 1.361(5) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.391(4) . ?
C00M H00M 0.9300 . ?
C00M C013 1.377(5) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.384(5) . ?
C00O H00O 0.9300 . ?
C00O C011 1.411(5) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.362(5) . ?
C00P C00U 1.361(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C012 1.383(5) . ?
C00R H00R 0.9300 . ?
C00R C01C 1.380(5) . ?
C00S H00S 0.9300 . ?
C00S C014 1.389(5) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C01B 1.378(5) . ?
C00W H00W 0.9300 . ?
C00W C016 1.378(5) . ?
C00X H00X 0.9300 . ?
C00X C017 1.360(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.366(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.356(6) . ?
C00Z C014 1.363(6) . ?
C010 H010 0.9300 . ?
C010 C018 1.372(5) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01B 1.361(5) . ?
C013 H013 0.9300 . ?
C013 C017 1.367(5) . ?
C014 H014 0.9300 . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01C 1.360(5) . ?
C019 H01D 0.9600 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C01A H01G 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01B H01J 0.9300 . ?
C01C H01K 0.9300 . ?
C01D H01L 0.9600 . ?
C01D H01M 0.9600 . ?
C01D H01N 0.9600 . ?

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 116.38(2) . . ?
O1 Mn1 Br1 104.69(6) . . ?
O1 Mn1 Br2 111.32(6) . . ?
O1 Mn1 O2 105.26(8) . . ?
O2 Mn1 Br1 108.13(6) . . ?
O2 Mn1 Br2 110.35(6) . . ?
O1 P1 C00A 109.46(12) . . ?
O1 P1 C00C 109.08(12) . . ?
O1 P1 C00F 109.21(12) . . ?
C00A P1 C00C 110.23(13) . . ?
C00A P1 C00F 109.48(13) . . ?
C00F P1 C00C 109.36(13) . . ?
O2 P2 C00B 109.17(13) . . ?
O2 P2 C00D 109.66(13) . . ?
O2 P2 C00G 108.52(13) . . ?
C00B P2 C00G 109.60(13) . . ?
C00D P2 C00B 106.41(13) . . ?
C00D P2 C00G 113.41(14) . . ?
P1 O1 Mn1 157.21(14) . . ?
P2 O2 Mn1 167.98(13) . . ?
C00E N1 C015 111.1(3) . . ?
C00E N1 C019 114.3(3) . . ?
C019 N1 C015 110.6(3) . . ?
C00J N2 C01A 110.5(3) . . ?
C00J N2 C01D 113.9(3) . . ?
C01D N2 C01A 110.6(3) . . ?
C00E C00A P1 121.7(2) . . ?
C00K C00A P1 118.7(2) . . ?
C00K C00A C00E 119.6(3) . . ?
C00H C00B P2 123.7(2) . . ?
C00H C00B C00L 119.2(3) . . ?
C00L C00B P2 117.0(2) . . ?
C00I C00C P1 117.0(2) . . ?
C00Q C00C P1 123.5(2) . . ?
C00Q C00C C00I 119.5(3) . . ?
C00M C00D P2 122.6(2) . . ?
C00M C00D C00N 118.9(3) . . ?
C00N C00D P2 118.4(2) . . ?
C00A C00E N1 117.6(3) . . ?
C00A C00E C00W 119.4(3) . . ?
C00W C00E N1 123.0(3) . . ?
C00O C00F P1 121.3(2) . . ?
C00O C00F C00S 120.0(3) . . ?
C00S C00F P1 118.5(2) . . ?
C00J C00G P2 125.6(2) . . ?
C00J C00G C00R 119.1(3) . . ?
C00R C00G P2 115.2(2) . . ?
C00B C00H H00H 119.8 . . ?
C00B C00H C00U 120.4(3) . . ?
C00U C00H H00H 119.8 . . ?
C00C C00I H00I 120.0 . . ?
C00V C00I C00C 120.0(3) . . ?
C00V C00I H00I 120.0 . . ?
C00G C00J N2 119.2(3) . . ?
C010 C00J N2 122.1(3) . . ?
C010 C00J C00G 118.8(3) . . ?
C00A C00K H00K 119.7 . . ?
C00Y C00K C00A 120.6(3) . . ?
C00Y C00K H00K 119.7 . . ?
C00B C00L H00L 120.3 . . ?
C00B C00L C00T 119.5(3) . . ?
C00T C00L H00L 120.3 . . ?
C00D C00M H00M 119.9 . . ?
C013 C00M C00D 120.2(3) . . ?
C013 C00M H00M 119.9 . . ?
C00D C00N H00N 120.3 . . ?
C00X C00N C00D 119.4(3) . . ?
C00X C00N H00N 120.3 . . ?
C00F C00O H00O 120.3 . . ?
C00F C00O C011 119.5(3) . . ?
C011 C00O H00O 120.3 . . ?
C00T C00P H00P 119.9 . . ?
C00U C00P H00P 119.9 . . ?
C00U C00P C00T 120.2(3) . . ?
C00C C00Q H00Q 120.0 . . ?
C012 C00Q C00C 119.9(3) . . ?
C012 C00Q H00Q 120.0 . . ?
C00G C00R H00R 119.7 . . ?
C01C C00R C00G 120.6(3) . . ?
C01C C00R H00R 119.7 . . ?
C00F C00S H00S 120.2 . . ?
C00F C00S C014 119.6(4) . . ?
C014 C00S H00S 120.2 . . ?
C00L C00T H00T 119.8 . . ?
C00P C00T C00L 120.3(3) . . ?
C00P C00T H00T 119.8 . . ?
C00H C00U H00U 119.8 . . ?
C00P C00U C00H 120.4(3) . . ?
C00P C00U H00U 119.8 . . ?
C00I C00V H00V 120.1 . . ?
C00I C00V C01B 119.7(3) . . ?
C01B C00V H00V 120.1 . . ?
C00E C00W H00W 120.2 . . ?
C016 C00W C00E 119.5(3) . . ?
C016 C00W H00W 120.2 . . ?
C00N C00X H00X 119.5 . . ?
C017 C00X C00N 121.1(3) . . ?
C017 C00X H00X 119.5 . . ?
C00K C00Y H00Y 120.0 . . ?
C00K C00Y C016 120.1(3) . . ?
C016 C00Y H00Y 120.0 . . ?
C011 C00Z H00Z 118.9 . . ?
C011 C00Z C014 122.2(4) . . ?
C014 C00Z H00Z 118.9 . . ?
C00J C010 H010 119.4 . . ?
C018 C010 C00J 121.2(3) . . ?
C018 C010 H010 119.4 . . ?
C00O C011 H011 120.5 . . ?
C00Z C011 C00O 119.0(4) . . ?
C00Z C011 H011 120.5 . . ?
C00Q C012 H012 120.0 . . ?
C01B C012 C00Q 119.9(3) . . ?
C01B C012 H012 120.0 . . ?
C00M C013 H013 119.7 . . ?
C017 C013 C00M 120.5(4) . . ?
C017 C013 H013 119.7 . . ?
C00S C014 H014 120.2 . . ?
C00Z C014 C00S 119.7(4) . . ?
C00Z C014 H014 120.2 . . ?
N1 C015 H01A 109.5 . . ?
N1 C015 H01B 109.5 . . ?
N1 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00W C016 H016 119.6 . . ?
C00Y C016 C00W 120.9(3) . . ?
C00Y C016 H016 119.6 . . ?
C00X C017 C013 119.9(3) . . ?
C00X C017 H017 120.0 . . ?
C013 C017 H017 120.0 . . ?
C010 C018 H018 119.8 . . ?
C01C C018 C010 120.3(3) . . ?
C01C C018 H018 119.8 . . ?
N1 C019 H01D 109.5 . . ?
N1 C019 H01E 109.5 . . ?
N1 C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
N2 C01A H01G 109.5 . . ?
N2 C01A H01H 109.5 . . ?
N2 C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C00V C01B H01J 119.6 . . ?
C012 C01B C00V 120.9(3) . . ?
C012 C01B H01J 119.6 . . ?
C00R C01C H01K 120.0 . . ?
C018 C01C C00R 119.9(4) . . ?
C018 C01C H01K 120.0 . . ?
N2 C01D H01L 109.5 . . ?
N2 C01D H01M 109.5 . . ?
N2 C01D H01N 109.5 . . ?
H01L C01D H01M 109.5 . . ?
H01L C01D H01N 109.5 . . ?
H01M C01D H01N 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
