# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1MeCN+
_database_code_depnum_ccdc_archive 'CCDC 2371651'
loop_
_audit_author_name
_audit_author_address
'Anastasia Danshina'
;Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_1MeCN+              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: The best availiable crystal was a thin plate with low reflective 
power.
;
# end Validation Reply Form
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H42 Mn N O2 P3, C H2 Cl2, B F4'
_chemical_formula_sum            'C46 H44 B Cl2 F4 Mn N O2 P3'
_chemical_formula_weight         948.38
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1917(8)
_cell_length_b                   14.0017(14)
_cell_length_c                   17.7856(16)
_cell_angle_alpha                80.196(6)
_cell_angle_beta                 76.870(6)
_cell_angle_gamma                80.423(4)
_cell_volume                     2177.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5121
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1043 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8291.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.1479
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16953
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.029
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_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                5564
_reflns_number_total             9048
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9048
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.1107
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+24.4673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C40 \\sim C45'-C40
 with sigma of 0.02
 C44-C45 \\sim C44'-C45'
 with sigma of 0.02
 C44-C43 \\sim C44'-C43'
 with sigma of 0.02
 Cl3S-C1S \\sim Cl1S-C1S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C44) = Uanis(C44')
Uanis(C43) = Uanis(C43')
Uanis(C45) = Uanis(C45')
Uanis(Cl3S) = Uanis(Cl1S)
4. Others
 Sof(H42A)=Sof(C43')=Sof(H43')=Sof(C44')=Sof(H44')=Sof(C45')=Sof(H45')=1-FVAR(1)
 Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=FVAR(1)
 Sof(H1SC)=Sof(H1SD)=Sof(Cl1S)=1-FVAR(2)
 Sof(H1SA)=Sof(H1SB)=Sof(Cl3S)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C33(H33A,H33B), C1S(H1SA,H1SB), C1S(H1SC,H1SD)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C42(H42A), C43(H43), C44(H44),
 C45(H45), C43'(H43'), C44'(H44'), C45'(H45')
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.58982(13) 0.69193(8) 0.78773(7) 0.0111(3) Uani 1 1 d . . . . .
P1 P 0.4866(2) 0.79515(14) 0.68774(13) 0.0132(4) Uani 1 1 d . . . . .
P2 P 0.3559(2) 0.63135(14) 0.83063(13) 0.0126(4) Uani 1 1 d . . . . .
P3 P 0.6635(2) 0.58475(14) 0.69974(13) 0.0131(4) Uani 1 1 d . . . . .
O1 O 0.8826(7) 0.7618(4) 0.7588(4) 0.0248(14) Uani 1 1 d . . . . .
O2 O 0.7166(7) 0.5546(4) 0.9102(4) 0.0253(14) Uani 1 1 d . U . . .
N1 N 0.5136(7) 0.7874(5) 0.8615(4) 0.0136(14) Uani 1 1 d . U . . .
C1 C 0.7676(9) 0.7385(6) 0.7663(5) 0.0159(17) Uani 1 1 d . . . . .
C2 C 0.6647(9) 0.6073(6) 0.8627(5) 0.0194(19) Uani 1 1 d . . . . .
C3 C 0.4732(9) 0.8405(6) 0.9046(5) 0.0188(18) Uani 1 1 d . . . . .
C4 C 0.4181(13) 0.9101(7) 0.9614(6) 0.040(3) Uani 1 1 d . . . . .
H4A H 0.4222 0.9770 0.9344 0.060 Uiso 1 1 calc R U . . .
H4B H 0.4816 0.8974 1.0004 0.060 Uiso 1 1 calc R U . . .
H4C H 0.3138 0.9022 0.9873 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3285(8) 0.8894(5) 0.7168(5) 0.0138(16) Uani 1 1 d . U . . .
C6 C 0.3543(9) 0.9606(6) 0.7560(5) 0.0161(17) Uani 1 1 d . . . . .
H6 H 0.4519 0.9596 0.7660 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2396(10) 1.0335(6) 0.7807(6) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.2597 1.0820 0.8070 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0949(9) 1.0361(6) 0.7674(5) 0.022(2) Uani 1 1 d . . . . .
H8 H 0.0157 1.0850 0.7853 0.027 Uiso 1 1 calc R U . . .
C9 C 0.0701(10) 0.9662(6) 0.7276(5) 0.023(2) Uani 1 1 d . . . . .
H9 H -0.0275 0.9672 0.7177 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1833(9) 0.8956(6) 0.7023(5) 0.0176(18) Uani 1 1 d . . . . .
H10 H 0.1632 0.8493 0.6739 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6074(8) 0.8726(6) 0.6140(5) 0.0151(17) Uani 1 1 d . U . . .
C12 C 0.6968(9) 0.9265(6) 0.6389(5) 0.0205(19) Uani 1 1 d . . . . .
H12 H 0.6970 0.9217 0.6928 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7861(10) 0.9876(6) 0.5844(6) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.8477 1.0242 0.6015 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7866(9) 0.9957(6) 0.5061(5) 0.0208(19) Uani 1 1 d . . . . .
H14 H 0.8473 1.0382 0.4695 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6998(10) 0.9426(6) 0.4813(5) 0.023(2) Uani 1 1 d . . . . .
H15 H 0.7015 0.9471 0.4273 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6089(10) 0.8818(6) 0.5348(5) 0.0213(19) Uani 1 1 d . . . . .
H16 H 0.5470 0.8462 0.5170 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4156(10) 0.7238(6) 0.6291(5) 0.0171(17) Uani 1 1 d . . . . .
H17A H 0.3289 0.7646 0.6101 0.021 Uiso 1 1 calc R U . . .
H17B H 0.4956 0.7115 0.5828 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3650(9) 0.6240(6) 0.6703(5) 0.0183(18) Uani 1 1 d . . . . .
C19 C 0.2596(8) 0.6359(6) 0.7500(5) 0.0164(18) Uani 1 1 d . . . . .
H19A H 0.1939 0.5835 0.7634 0.020 Uiso 1 1 calc R U . . .
H19B H 0.1938 0.6993 0.7451 0.020 Uiso 1 1 calc R U . . .
C20 C 0.2242(9) 0.6976(6) 0.9026(5) 0.0167(18) Uani 1 1 d . . . . .
C21 C 0.2513(9) 0.6796(6) 0.9784(5) 0.0180(18) Uani 1 1 d . . . . .
H21 H 0.3290 0.6293 0.9905 0.022 Uiso 1 1 calc R U . . .
C22 C 0.1678(10) 0.7330(7) 1.0364(6) 0.026(2) Uani 1 1 d . . . . .
H22 H 0.1877 0.7200 1.0876 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0534(10) 0.8069(7) 1.0176(6) 0.025(2) Uani 1 1 d . . . . .
H23 H -0.0037 0.8450 1.0564 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0226(10) 0.8250(6) 0.9439(6) 0.028(2) Uani 1 1 d . . . . .
H24 H -0.0568 0.8741 0.9322 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1081(10) 0.7712(6) 0.8870(5) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.0873 0.7847 0.8360 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3413(9) 0.5045(5) 0.8779(5) 0.0168(17) Uani 1 1 d . . . . .
C27 C 0.4652(9) 0.4320(6) 0.8757(5) 0.0181(18) Uani 1 1 d . . . . .
H27 H 0.5637 0.4483 0.8534 0.022 Uiso 1 1 calc R U . . .
C28 C 0.4442(10) 0.3342(6) 0.9068(6) 0.023(2) Uani 1 1 d . . . . .
H28 H 0.5285 0.2845 0.9052 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3014(10) 0.3112(7) 0.9392(6) 0.026(2) Uani 1 1 d . . . . .
H29 H 0.2867 0.2454 0.9592 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1778(9) 0.3850(7) 0.9426(5) 0.023(2) Uani 1 1 d . . . . .
H30 H 0.0796 0.3690 0.9661 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1968(9) 0.4795(6) 0.9126(6) 0.023(2) Uani 1 1 d . . . . .
H31 H 0.1119 0.5287 0.9151 0.028 Uiso 1 1 calc R U . . .
C32 C 0.2728(10) 0.5929(6) 0.6183(5) 0.0222(19) Uani 1 1 d . . . . .
H32A H 0.3361 0.5866 0.5665 0.033 Uiso 1 1 calc R U . . .
H32B H 0.1853 0.6424 0.6134 0.033 Uiso 1 1 calc R U . . .
H32C H 0.2384 0.5299 0.6419 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5002(9) 0.5443(6) 0.6772(5) 0.0150(17) Uani 1 1 d . . . . .
H33A H 0.5331 0.5167 0.6274 0.018 Uiso 1 1 calc R U . . .
H33B H 0.4662 0.4909 0.7184 0.018 Uiso 1 1 calc R U . . .
C34 C 0.7867(9) 0.4728(6) 0.7265(5) 0.0184(18) Uani 1 1 d . . . . .
C35 C 0.7590(10) 0.3793(6) 0.7245(5) 0.0203(19) Uani 1 1 d . . . . .
H35 H 0.6684 0.3706 0.7107 0.024 Uiso 1 1 calc R U . . .
C36 C 0.8603(9) 0.2979(6) 0.7420(5) 0.0186(18) Uani 1 1 d . . . . .
H36 H 0.8380 0.2342 0.7413 0.022 Uiso 1 1 calc R U . . .
C37 C 0.9933(9) 0.3097(6) 0.7603(5) 0.0194(19) Uani 1 1 d . . . . .
H37 H 1.0651 0.2545 0.7705 0.023 Uiso 1 1 calc R U . . .
C38 C 1.0214(10) 0.4029(6) 0.7636(6) 0.025(2) Uani 1 1 d . . . . .
H38 H 1.1118 0.4114 0.7775 0.030 Uiso 1 1 calc R U . . .
C39 C 0.9196(9) 0.4835(6) 0.7468(6) 0.023(2) Uani 1 1 d . . . . .
H39 H 0.9407 0.5470 0.7491 0.027 Uiso 1 1 calc R U . . .
C40 C 0.7762(10) 0.6217(6) 0.6015(5) 0.0231(19) Uani 1 1 d D U . . .
C41 C 0.8674(9) 0.6947(6) 0.5884(6) 0.022(2) Uani 1 1 d . . . . .
H41 H 0.8676 0.7288 0.6302 0.026 Uiso 1 1 calc R U . . .
C42 C 0.9577(10) 0.7194(7) 0.5170(6) 0.029(2) Uani 1 1 d . U . . .
H42 H 1.0420 0.7518 0.5146 0.035 Uiso 0.529(9) 1 calc R U P A 1
H42A H 1.0000 0.7790 0.5037 0.035 Uiso 0.471(9) 1 calc R U P A 2
C43 C 0.9324(18) 0.7005(13) 0.4545(11) 0.026(3) Uani 0.529(9) 1 d D . P A 1
H43 H 0.9859 0.7270 0.4051 0.031 Uiso 0.529(9) 1 calc R U P A 1
C44 C 0.823(2) 0.6392(13) 0.4604(10) 0.030(3) Uani 0.529(9) 1 d D . P A 1
H44 H 0.8047 0.6214 0.4145 0.036 Uiso 0.529(9) 1 calc R U P A 1
C45 C 0.7399(19) 0.6042(12) 0.5330(8) 0.024(3) Uani 0.529(9) 1 d D . P A 1
H45 H 0.6589 0.5685 0.5360 0.029 Uiso 0.529(9) 1 calc R U P A 1
C43' C 0.985(2) 0.6446(14) 0.4606(12) 0.026(3) Uani 0.471(9) 1 d D . P A 2
H43' H 1.0516 0.6558 0.4115 0.031 Uiso 0.471(9) 1 calc R U P A 2
C44' C 0.915(2) 0.5595(14) 0.4795(11) 0.030(3) Uani 0.471(9) 1 d D . P A 2
H44' H 0.9327 0.5124 0.4448 0.036 Uiso 0.471(9) 1 calc R U P A 2
C45' C 0.818(2) 0.5481(13) 0.5516(10) 0.024(3) Uani 0.471(9) 1 d D . P A 2
H45' H 0.7778 0.4880 0.5686 0.029 Uiso 0.471(9) 1 calc R U P A 2
Cl2S Cl 0.3562(5) 0.7434(2) 0.42225(18) 0.0685(12) Uani 1 1 d . . . . .
C1S C 0.4961(13) 0.7966(8) 0.3499(6) 0.043(3) Uani 1 1 d D . . . .
H1SA H 0.5649 0.8204 0.3759 0.051 Uiso 0.542(5) 1 calc R U P B 1
H1SB H 0.4468 0.8542 0.3200 0.051 Uiso 0.542(5) 1 calc R U P B 1
H1SC H 0.4855 0.7897 0.2970 0.051 Uiso 0.458(5) 1 calc R U P B 2
H1SD H 0.4929 0.8667 0.3536 0.051 Uiso 0.458(5) 1 calc R U P B 2
Cl3S Cl 0.6081(5) 0.7164(4) 0.2816(4) 0.0474(11) Uani 0.542(5) 1 d D . P B 1
Cl1S Cl 0.6569(6) 0.7299(4) 0.3720(4) 0.0474(11) Uani 0.458(5) 1 d D . P B 2
F1 F 0.7297(6) 1.0898(4) 0.7442(3) 0.0344(14) Uani 1 1 d . . . . .
F2 F 0.7041(7) 0.9665(4) 0.8440(4) 0.053(2) Uani 1 1 d . . . . .
F3 F 0.5242(6) 1.0984(4) 0.8436(4) 0.0388(15) Uani 1 1 d . . . . .
F4 F 0.7532(7) 1.1119(5) 0.8630(3) 0.0408(15) Uani 1 1 d . . . . .
B1 B 0.6772(11) 1.0664(7) 0.8245(7) 0.024(2) Uani 1 1 d . . . . .


_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
Mn1 P1 2.364(2) . ?
Mn1 P2 2.359(2) . ?
Mn1 P3 2.267(2) . ?
Mn1 N1 1.966(7) . ?
Mn1 C1 1.797(8) . ?
Mn1 C2 1.807(9) . ?
P1 C5 1.836(8) . ?
P1 C11 1.840(8) . ?
P1 C17 1.842(8) . ?
P2 C19 1.836(9) . ?
P2 C20 1.815(8) . ?
P2 C26 1.844(8) . ?
P3 C33 1.835(8) . ?
P3 C34 1.834(8) . ?
P3 C40 1.855(9) . ?
O1 C1 1.130(9) . ?
O2 C2 1.157(10) . ?
N1 C3 1.118(10) . ?
C3 C4 1.472(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.389(11) . ?
C5 C10 1.402(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(12) . ?
C11 C16 1.391(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(12) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.556(11) . ?
C18 C19 1.542(11) . ?
C18 C32 1.543(12) . ?
C18 C33 1.538(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.400(12) . ?
C20 C25 1.396(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(11) . ?
C26 C31 1.405(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.415(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(12) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.384(11) . ?
C34 C39 1.387(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(12) . ?
C40 C45 1.405(17) . ?
C40 C45' 1.423(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(12) . ?
C42 H42 0.9500 . ?
C42 H42A 0.9500 . ?
C42 C43 1.26(2) . ?
C42 C43' 1.52(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.40(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(18) . ?
C45 H45 0.9500 . ?
C43' H43' 0.9500 . ?
C43' C44' 1.40(2) . ?
C44' H44' 0.9500 . ?
C44' C45' 1.386(19) . ?
C45' H45' 0.9500 . ?
Cl2S C1S 1.762(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S H1SC 0.9900 . ?
C1S H1SD 0.9900 . ?
C1S Cl3S 1.819(12) . ?
C1S Cl1S 1.700(13) . ?
F1 B1 1.400(12) . ?
F2 B1 1.378(11) . ?
F3 B1 1.386(12) . ?
F4 B1 1.370(12) . ?

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
P2 Mn1 P1 87.71(8) . . ?
P3 Mn1 P1 84.60(9) . . ?
P3 Mn1 P2 90.25(8) . . ?
N1 Mn1 P1 92.5(2) . . ?
N1 Mn1 P2 87.3(2) . . ?
N1 Mn1 P3 176.3(2) . . ?
C1 Mn1 P1 96.9(3) . . ?
C1 Mn1 P2 173.6(3) . . ?
C1 Mn1 P3 94.6(3) . . ?
C1 Mn1 N1 88.0(3) . . ?
C1 Mn1 C2 85.5(4) . . ?
C2 Mn1 P1 176.7(3) . . ?
C2 Mn1 P2 90.1(3) . . ?
C2 Mn1 P3 93.0(3) . . ?
C2 Mn1 N1 89.9(3) . . ?
C5 P1 Mn1 117.6(3) . . ?
C5 P1 C11 98.8(3) . . ?
C5 P1 C17 104.8(4) . . ?
C11 P1 Mn1 119.2(3) . . ?
C11 P1 C17 103.3(4) . . ?
C17 P1 Mn1 111.1(3) . . ?
C19 P2 Mn1 112.0(3) . . ?
C19 P2 C26 100.6(4) . . ?
C20 P2 Mn1 113.9(3) . . ?
C20 P2 C19 106.2(4) . . ?
C20 P2 C26 100.3(4) . . ?
C26 P2 Mn1 122.0(3) . . ?
C33 P3 Mn1 111.1(3) . . ?
C33 P3 C40 102.6(4) . . ?
C34 P3 Mn1 116.9(3) . . ?
C34 P3 C33 105.9(4) . . ?
C34 P3 C40 98.0(4) . . ?
C40 P3 Mn1 120.4(3) . . ?
C3 N1 Mn1 178.1(8) . . ?
O1 C1 Mn1 173.4(8) . . ?
O2 C2 Mn1 177.8(7) . . ?
N1 C3 C4 179.3(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 117.7(6) . . ?
C6 C5 C10 117.1(7) . . ?
C10 C5 P1 125.2(6) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(8) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(8) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.3(8) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(8) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 119.1 . . ?
C9 C10 C5 121.9(8) . . ?
C9 C10 H10 119.1 . . ?
C12 C11 P1 118.5(7) . . ?
C12 C11 C16 118.8(7) . . ?
C16 C11 P1 122.7(7) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(9) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(9) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(8) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(9) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.7(9) . . ?
C15 C16 H16 119.7 . . ?
P1 C17 H17A 108.1 . . ?
P1 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 P1 116.7(6) . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C19 C18 C17 110.6(6) . . ?
C19 C18 C32 107.6(7) . . ?
C32 C18 C17 106.4(7) . . ?
C33 C18 C17 111.9(7) . . ?
C33 C18 C19 112.2(7) . . ?
C33 C18 C32 107.9(7) . . ?
P2 C19 H19A 108.5 . . ?
P2 C19 H19B 108.5 . . ?
C18 C19 P2 114.9(5) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 P2 116.7(6) . . ?
C25 C20 P2 125.4(7) . . ?
C25 C20 C21 117.7(8) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(8) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.3(9) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(9) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(9) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.6(9) . . ?
C24 C25 H25 119.2 . . ?
C27 C26 P2 122.7(6) . . ?
C27 C26 C31 119.3(7) . . ?
C31 C26 P2 117.8(6) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(7) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(8) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(8) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(8) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(8) . . ?
C30 C31 H31 119.8 . . ?
C18 C32 H32A 109.5 . . ?
C18 C32 H32B 109.5 . . ?
C18 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 108.4 . . ?
P3 C33 H33B 108.4 . . ?
C18 C33 P3 115.4(6) . . ?
C18 C33 H33A 108.4 . . ?
C18 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 P3 124.4(7) . . ?
C35 C34 C39 118.2(8) . . ?
C39 C34 P3 117.4(6) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(8) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(8) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(8) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(9) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(8) . . ?
C38 C39 H39 119.7 . . ?
C41 C40 P3 121.5(7) . . ?
C41 C40 C45 112.8(10) . . ?
C41 C40 C45' 117.4(10) . . ?
C45 C40 P3 122.4(8) . . ?
C45' C40 P3 115.5(9) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.3(9) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 H42A 122.3 . . ?
C41 C42 C43' 115.3(10) . . ?
C43 C42 C41 122.2(11) . . ?
C43 C42 H42 118.9 . . ?
C43' C42 H42A 122.3 . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C44 117.8(15) . . ?
C44 C43 H43 121.1 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(16) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 119.9(14) . . ?
C44 C45 H45 120.0 . . ?
C42 C43' H43' 119.2 . . ?
C44' C43' C42 121.6(15) . . ?
C44' C43' H43' 119.2 . . ?
C43' C44' H44' 121.8 . . ?
C45' C44' C43' 116.4(17) . . ?
C45' C44' H44' 121.8 . . ?
C40 C45' H45' 118.4 . . ?
C44' C45' C40 123.3(15) . . ?
C44' C45' H45' 118.4 . . ?
Cl2S C1S H1SA 108.4 . . ?
Cl2S C1S H1SB 108.4 . . ?
Cl2S C1S H1SC 111.4 . . ?
Cl2S C1S H1SD 111.4 . . ?
Cl2S C1S Cl3S 115.4(6) . . ?
H1SA C1S H1SB 107.5 . . ?
H1SC C1S H1SD 109.2 . . ?
Cl3S C1S H1SA 108.4 . . ?
Cl3S C1S H1SB 108.4 . . ?
Cl1S C1S Cl2S 101.9(6) . . ?
Cl1S C1S H1SC 111.4 . . ?
Cl1S C1S H1SD 111.4 . . ?
F2 B1 F1 108.6(8) . . ?
F2 B1 F3 110.1(7) . . ?
F3 B1 F1 109.7(9) . . ?
F4 B1 F1 108.6(7) . . ?
F4 B1 F2 110.1(9) . . ?
F4 B1 F3 109.6(8) . . ?

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
Mn1 P1 C5 C6 62.1(7) . . . . ?
Mn1 P1 C5 C10 -118.3(7) . . . . ?
Mn1 P1 C11 C12 -47.2(7) . . . . ?
Mn1 P1 C11 C16 135.1(6) . . . . ?
Mn1 P1 C17 C18 26.8(7) . . . . ?
Mn1 P2 C19 C18 30.7(6) . . . . ?
Mn1 P2 C20 C21 -75.5(6) . . . . ?
Mn1 P2 C20 C25 98.1(7) . . . . ?
Mn1 P2 C26 C27 -14.6(9) . . . . ?
Mn1 P2 C26 C31 170.0(6) . . . . ?
Mn1 P3 C33 C18 39.4(7) . . . . ?
Mn1 P3 C34 C35 127.6(7) . . . . ?
Mn1 P3 C34 C39 -55.4(7) . . . . ?
Mn1 P3 C40 C41 26.2(9) . . . . ?
Mn1 P3 C40 C45 -132.0(10) . . . . ?
Mn1 P3 C40 C45' 179.0(10) . . . . ?
P1 C5 C6 C7 -179.1(6) . . . . ?
P1 C5 C10 C9 178.1(6) . . . . ?
P1 C11 C12 C13 -178.3(6) . . . . ?
P1 C11 C16 C15 178.8(6) . . . . ?
P1 C17 C18 C19 48.7(9) . . . . ?
P1 C17 C18 C32 165.1(6) . . . . ?
P1 C17 C18 C33 -77.2(8) . . . . ?
P2 C20 C21 C22 173.3(6) . . . . ?
P2 C20 C25 C24 -173.2(6) . . . . ?
P2 C26 C27 C28 -174.0(7) . . . . ?
P2 C26 C31 C30 174.5(8) . . . . ?
P3 C34 C35 C36 176.9(7) . . . . ?
P3 C34 C39 C38 -176.5(7) . . . . ?
P3 C40 C41 C42 176.5(7) . . . . ?
P3 C40 C45 C44 175.8(13) . . . . ?
P3 C40 C45' C44' -173.2(17) . . . . ?
C5 P1 C11 C12 81.4(7) . . . . ?
C5 P1 C11 C16 -96.3(7) . . . . ?
C5 P1 C17 C18 -101.2(6) . . . . ?
C5 C6 C7 C8 0.6(13) . . . . ?
C6 C5 C10 C9 -2.3(12) . . . . ?
C6 C7 C8 C9 -1.4(13) . . . . ?
C7 C8 C9 C10 0.4(13) . . . . ?
C8 C9 C10 C5 1.5(13) . . . . ?
C10 C5 C6 C7 1.2(12) . . . . ?
C11 P1 C5 C6 -67.6(7) . . . . ?
C11 P1 C5 C10 112.1(7) . . . . ?
C11 P1 C17 C18 155.8(6) . . . . ?
C11 C12 C13 C14 0.3(13) . . . . ?
C12 C11 C16 C15 1.0(12) . . . . ?
C12 C13 C14 C15 -0.7(13) . . . . ?
C13 C14 C15 C16 1.2(13) . . . . ?
C14 C15 C16 C11 -1.4(13) . . . . ?
C16 C11 C12 C13 -0.5(12) . . . . ?
C17 P1 C5 C6 -174.0(6) . . . . ?
C17 P1 C5 C10 5.7(8) . . . . ?
C17 P1 C11 C12 -171.0(7) . . . . ?
C17 P1 C11 C16 11.3(8) . . . . ?
C17 C18 C19 P2 -84.1(8) . . . . ?
C17 C18 C33 P3 38.9(9) . . . . ?
C19 P2 C20 C21 160.8(6) . . . . ?
C19 P2 C20 C25 -25.6(8) . . . . ?
C19 P2 C26 C27 109.9(8) . . . . ?
C19 P2 C26 C31 -65.5(8) . . . . ?
C19 C18 C33 P3 -86.1(7) . . . . ?
C20 P2 C19 C18 155.5(6) . . . . ?
C20 P2 C26 C27 -141.3(8) . . . . ?
C20 P2 C26 C31 43.3(8) . . . . ?
C20 C21 C22 C23 0.1(12) . . . . ?
C21 C20 C25 C24 0.3(12) . . . . ?
C21 C22 C23 C24 1.1(13) . . . . ?
C22 C23 C24 C25 -1.6(13) . . . . ?
C23 C24 C25 C20 0.9(13) . . . . ?
C25 C20 C21 C22 -0.8(12) . . . . ?
C26 P2 C19 C18 -100.4(6) . . . . ?
C26 P2 C20 C21 56.6(7) . . . . ?
C26 P2 C20 C25 -129.9(7) . . . . ?
C26 C27 C28 C29 -0.2(14) . . . . ?
C27 C26 C31 C30 -1.1(14) . . . . ?
C27 C28 C29 C30 -1.2(15) . . . . ?
C28 C29 C30 C31 1.4(15) . . . . ?
C29 C30 C31 C26 -0.3(15) . . . . ?
C31 C26 C27 C28 1.3(14) . . . . ?
C32 C18 C19 P2 160.1(6) . . . . ?
C32 C18 C33 P3 155.6(6) . . . . ?
C33 P3 C34 C35 3.3(8) . . . . ?
C33 P3 C34 C39 -179.7(7) . . . . ?
C33 P3 C40 C41 150.1(8) . . . . ?
C33 P3 C40 C45 -8.0(11) . . . . ?
C33 P3 C40 C45' -57.0(11) . . . . ?
C33 C18 C19 P2 41.6(8) . . . . ?
C34 P3 C33 C18 167.2(6) . . . . ?
C34 P3 C40 C41 -101.5(8) . . . . ?
C34 P3 C40 C45 100.3(11) . . . . ?
C34 P3 C40 C45' 51.3(11) . . . . ?
C34 C35 C36 C37 -1.4(13) . . . . ?
C35 C34 C39 C38 0.6(13) . . . . ?
C35 C36 C37 C38 2.3(13) . . . . ?
C36 C37 C38 C39 -1.7(14) . . . . ?
C37 C38 C39 C34 0.2(15) . . . . ?
C39 C34 C35 C36 0.0(13) . . . . ?
C40 P3 C33 C18 -90.5(7) . . . . ?
C40 P3 C34 C35 -102.3(8) . . . . ?
C40 P3 C34 C39 74.7(8) . . . . ?
C40 C41 C42 C43 21.8(17) . . . . ?
C40 C41 C42 C43' -16.5(16) . . . . ?
C41 C40 C45 C44 16(2) . . . . ?
C41 C40 C45' C44' -19(3) . . . . ?
C41 C42 C43 C44 -10(2) . . . . ?
C41 C42 C43' C44' 4(2) . . . . ?
C42 C43 C44 C45 3(3) . . . . ?
C42 C43' C44' C45' 1(3) . . . . ?
C43 C44 C45 C40 -7(3) . . . . ?
C45 C40 C41 C42 -23.5(14) . . . . ?
C43' C44' C45' C40 7(3) . . . . ?
C45' C40 C41 C42 24.1(16) . . . . ?

_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_2MeCN+
_database_code_depnum_ccdc_archive 'CCDC 2371652'
loop_
_audit_author_name
_audit_author_address
'Anastasia Danshina'
;Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 Mn N O2 P3, B F4'
_chemical_formula_sum            'C38 H36 B F4 Mn N O2 P3'
_chemical_formula_weight         773.34
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0848(2)
_cell_length_b                   12.3770(3)
_cell_length_c                   14.8709(3)
_cell_angle_alpha                75.6390(10)
_cell_angle_beta                 84.2430(10)
_cell_angle_gamma                85.3860(10)
_cell_volume                     1786.13(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7333
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.8497.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36759
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6649
_reflns_number_total             9461
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         9461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+0.8635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.41417(4) 0.34062(3) 0.22310(2) 0.01491(9) Uani 1 1 d . . . . .
P1 P 0.29948(6) 0.49061(5) 0.26342(4) 0.01595(13) Uani 1 1 d . . . . .
P2 P 0.46538(6) 0.29865(5) 0.37580(4) 0.01663(13) Uani 1 1 d . . . . .
P3 P 0.50915(6) 0.16627(5) 0.22713(4) 0.01643(13) Uani 1 1 d . . . . .
O1 O 0.3621(2) 0.38533(19) 0.02511(13) 0.0387(5) Uani 1 1 d . . . . .
O2 O 0.66789(18) 0.44793(15) 0.16005(13) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.2389(2) 0.26455(16) 0.26631(13) 0.0191(4) Uani 1 1 d . . . . .
C1 C 0.3782(2) 0.3678(2) 0.10317(17) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.5681(2) 0.4064(2) 0.18599(16) 0.0191(5) Uani 1 1 d . . . . .
C3 C 0.1462(3) 0.2255(2) 0.28489(17) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.0182(3) 0.1693(3) 0.3095(2) 0.0422(8) Uani 1 1 d . . . . .
H4A H 0.0108 0.1205 0.2677 0.063 Uiso 1 1 calc R U . . .
H4B H -0.0564 0.2258 0.3031 0.063 Uiso 1 1 calc R U . . .
H4C H 0.0157 0.1247 0.3740 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1434(2) 0.5529(2) 0.21429(17) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.0837(2) 0.5046(2) 0.15429(18) 0.0240(6) Uani 1 1 d . . . . .
H6 H 0.1268 0.4420 0.1351 0.029 Uiso 1 1 calc R U . . .
C7 C -0.0396(3) 0.5488(2) 0.1225(2) 0.0318(6) Uani 1 1 d . . . . .
H7 H -0.0806 0.5161 0.0818 0.038 Uiso 1 1 calc R U . . .
C8 C -0.1021(3) 0.6403(2) 0.1504(2) 0.0338(7) Uani 1 1 d . . . . .
H8 H -0.1862 0.6698 0.1289 0.041 Uiso 1 1 calc R U . . .
C9 C -0.0430(3) 0.6892(2) 0.2093(2) 0.0320(7) Uani 1 1 d . . . . .
H9 H -0.0859 0.7524 0.2276 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0798(2) 0.6453(2) 0.24153(19) 0.0247(6) Uani 1 1 d . . . . .
H10 H 0.1203 0.6784 0.2823 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3950(2) 0.61168(19) 0.25543(17) 0.0173(5) Uani 1 1 d . . . . .
C12 C 0.4588(2) 0.6603(2) 0.16839(16) 0.0196(5) Uani 1 1 d . . . . .
H12 H 0.4466 0.6327 0.1158 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5396(2) 0.7484(2) 0.15853(18) 0.0235(6) Uani 1 1 d . . . . .
H13 H 0.5807 0.7820 0.0989 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5609(3) 0.7878(2) 0.23456(19) 0.0248(6) Uani 1 1 d . . . . .
H14 H 0.6185 0.8469 0.2278 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4974(3) 0.7405(2) 0.32125(18) 0.0239(6) Uani 1 1 d . . . . .
H15 H 0.5114 0.7677 0.3737 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4143(2) 0.6543(2) 0.33153(17) 0.0213(5) Uani 1 1 d . . . . .
H16 H 0.3699 0.6236 0.3907 0.026 Uiso 1 1 calc R U . . .
C17 C 0.2409(2) 0.44203(19) 0.38736(16) 0.0180(5) Uani 1 1 d . . . . .
H17A H 0.2085 0.5074 0.4122 0.022 Uiso 1 1 calc R U . . .
H17B H 0.1650 0.3942 0.3930 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3509(2) 0.3760(2) 0.44575(16) 0.0186(5) Uani 1 1 d . . . . .
H18A H 0.3101 0.3229 0.5007 0.022 Uiso 1 1 calc R U . . .
H18B H 0.4016 0.4280 0.4682 0.022 Uiso 1 1 calc R U . . .
C19 C 0.6295(2) 0.3222(2) 0.40700(16) 0.0197(5) Uani 1 1 d . . . . .
C20 C 0.6785(3) 0.4284(2) 0.37598(18) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.6283 0.4862 0.3367 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8001(3) 0.4505(2) 0.40199(19) 0.0285(6) Uani 1 1 d . . . . .
H21 H 0.8334 0.5229 0.3799 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8722(3) 0.3673(3) 0.45994(19) 0.0301(6) Uani 1 1 d . . . . .
H22 H 0.9548 0.3827 0.4783 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8253(3) 0.2613(3) 0.49148(19) 0.0291(6) Uani 1 1 d . . . . .
H23 H 0.8757 0.2043 0.5313 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7050(3) 0.2386(2) 0.46501(17) 0.0247(6) Uani 1 1 d . . . . .
H24 H 0.6734 0.1656 0.4864 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4508(2) 0.14774(19) 0.41749(16) 0.0187(5) Uani 1 1 d . . . . .
H25A H 0.4806 0.1210 0.4811 0.022 Uiso 1 1 calc R U . . .
H25B H 0.3571 0.1285 0.4188 0.022 Uiso 1 1 calc R U . . .
C26 C 0.5412(3) 0.0945(2) 0.34842(16) 0.0202(5) Uani 1 1 d . . . . .
H26A H 0.5237 0.0144 0.3600 0.024 Uiso 1 1 calc R U . . .
H26B H 0.6359 0.0998 0.3579 0.024 Uiso 1 1 calc R U . . .
C27 C 0.4042(2) 0.07164(19) 0.19335(17) 0.0178(5) Uani 1 1 d . . . . .
C28 C 0.4052(3) 0.0700(2) 0.10007(17) 0.0233(5) Uani 1 1 d . . . . .
H28 H 0.4638 0.1152 0.0548 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3212(3) 0.0027(2) 0.07264(19) 0.0269(6) Uani 1 1 d . . . . .
H29 H 0.3220 0.0024 0.0088 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2364(3) -0.0637(2) 0.1384(2) 0.0296(6) Uani 1 1 d . . . . .
H30 H 0.1800 -0.1105 0.1196 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2330(3) -0.0626(2) 0.23103(19) 0.0267(6) Uani 1 1 d . . . . .
H31 H 0.1736 -0.1076 0.2759 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3172(3) 0.0050(2) 0.25850(18) 0.0227(5) Uani 1 1 d . . . . .
H32 H 0.3153 0.0055 0.3224 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6682(2) 0.1497(2) 0.16012(16) 0.0178(5) Uani 1 1 d . . . . .
C34 C 0.7029(3) 0.2285(2) 0.07789(17) 0.0235(5) Uani 1 1 d . . . . .
H34 H 0.6425 0.2902 0.0561 0.028 Uiso 1 1 calc R U . . .
C35 C 0.8253(3) 0.2174(2) 0.02748(18) 0.0262(6) Uani 1 1 d . . . . .
H35 H 0.8480 0.2715 -0.0284 0.031 Uiso 1 1 calc R U . . .
C36 C 0.9137(3) 0.1277(2) 0.05889(18) 0.0268(6) Uani 1 1 d . . . . .
H36 H 0.9979 0.1209 0.0253 0.032 Uiso 1 1 calc R U . . .
C37 C 0.8791(3) 0.0481(2) 0.13924(18) 0.0244(6) Uani 1 1 d . . . . .
H37 H 0.9389 -0.0146 0.1598 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7581(2) 0.0588(2) 0.19003(17) 0.0210(5) Uani 1 1 d . . . . .
H38 H 0.7359 0.0039 0.2456 0.025 Uiso 1 1 calc R U . . .
F2 F 0.18043(19) 0.01430(15) 0.55214(15) 0.0520(5) Uani 1 1 d . . . . .
F3 F 0.13194(15) 0.19792(14) 0.49587(11) 0.0343(4) Uani 1 1 d . . . . .
F1 F 0.04954(17) 0.11138(16) 0.64158(12) 0.0472(5) Uani 1 1 d . . . . .
F4 F 0.27038(15) 0.14120(13) 0.61242(10) 0.0297(4) Uani 1 1 d . . . . .
B1 B 0.1561(3) 0.1171(3) 0.5766(2) 0.0289(7) Uani 1 1 d . . . . .


_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
Mn1 P1 2.2828(7) . ?
Mn1 P2 2.3022(7) . ?
Mn1 P3 2.2788(7) . ?
Mn1 N1 2.041(2) . ?
Mn1 C1 1.800(3) . ?
Mn1 C2 1.784(3) . ?
P1 C5 1.833(2) . ?
P1 C11 1.819(2) . ?
P1 C17 1.843(2) . ?
P2 C18 1.846(2) . ?
P2 C19 1.828(3) . ?
P2 C25 1.829(2) . ?
P3 C26 1.850(2) . ?
P3 C27 1.828(2) . ?
P3 C33 1.826(2) . ?
O1 C1 1.152(3) . ?
O2 C2 1.155(3) . ?
N1 C3 1.067(3) . ?
C3 C4 1.486(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.394(4) . ?
C5 C10 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(3) . ?
C11 C16 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.394(4) . ?
C19 C24 1.399(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.540(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.391(3) . ?
C27 C32 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(3) . ?
C33 C38 1.398(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C38 H38 0.9500 . ?
F2 B1 1.404(4) . ?
F3 B1 1.388(3) . ?
F1 B1 1.365(3) . ?
F4 B1 1.399(3) . ?

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
P1 Mn1 P2 82.77(2) . . ?
P3 Mn1 P1 163.09(3) . . ?
P3 Mn1 P2 83.21(2) . . ?
N1 Mn1 P1 84.08(6) . . ?
N1 Mn1 P2 88.93(6) . . ?
N1 Mn1 P3 86.24(6) . . ?
C1 Mn1 P1 99.75(8) . . ?
C1 Mn1 P2 177.47(8) . . ?
C1 Mn1 P3 94.28(8) . . ?
C1 Mn1 N1 91.22(10) . . ?
C2 Mn1 P1 96.13(8) . . ?
C2 Mn1 P2 90.71(8) . . ?
C2 Mn1 P3 93.46(8) . . ?
C2 Mn1 N1 179.56(10) . . ?
C2 Mn1 C1 89.12(11) . . ?
C5 P1 Mn1 122.92(9) . . ?
C5 P1 C17 100.71(11) . . ?
C11 P1 Mn1 116.31(8) . . ?
C11 P1 C5 103.01(11) . . ?
C11 P1 C17 105.90(11) . . ?
C17 P1 Mn1 105.86(8) . . ?
C18 P2 Mn1 111.43(8) . . ?
C19 P2 Mn1 121.61(8) . . ?
C19 P2 C18 102.75(11) . . ?
C19 P2 C25 104.33(12) . . ?
C25 P2 Mn1 105.10(8) . . ?
C25 P2 C18 111.43(11) . . ?
C26 P3 Mn1 109.49(8) . . ?
C27 P3 Mn1 115.20(8) . . ?
C27 P3 C26 103.38(11) . . ?
C33 P3 Mn1 119.83(8) . . ?
C33 P3 C26 104.25(11) . . ?
C33 P3 C27 102.98(11) . . ?
C3 N1 Mn1 176.8(2) . . ?
O1 C1 Mn1 176.5(2) . . ?
O2 C2 Mn1 178.3(2) . . ?
N1 C3 C4 178.8(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 120.56(19) . . ?
C10 C5 P1 119.65(19) . . ?
C10 C5 C6 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C12 C11 P1 117.30(18) . . ?
C16 C11 P1 123.94(18) . . ?
C16 C11 C12 118.7(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
P1 C17 H17A 109.1 . . ?
P1 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 P1 112.34(16) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
P2 C18 H18A 109.6 . . ?
P2 C18 H18B 109.6 . . ?
C17 C18 P2 110.44(16) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 P2 119.09(19) . . ?
C20 C19 C24 118.7(2) . . ?
C24 C19 P2 122.1(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
P2 C25 H25A 110.5 . . ?
P2 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 P2 106.03(16) . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
P3 C26 H26A 109.6 . . ?
P3 C26 H26B 109.6 . . ?
C25 C26 P3 110.37(16) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 P3 119.75(18) . . ?
C28 C27 C32 118.8(2) . . ?
C32 C27 P3 121.34(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(2) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 120.7(2) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 P3 120.40(19) . . ?
C34 C33 C38 118.5(2) . . ?
C38 C33 P3 121.09(18) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.5(2) . . ?
C37 C38 H38 119.8 . . ?
F3 B1 F2 107.4(3) . . ?
F3 B1 F4 109.3(2) . . ?
F1 B1 F2 109.9(2) . . ?
F1 B1 F3 111.2(2) . . ?
F1 B1 F4 110.2(3) . . ?
F4 B1 F2 108.6(2) . . ?

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
Mn1 P1 C5 C6 4.6(2) . . . . ?
Mn1 P1 C5 C10 -179.28(15) . . . . ?
Mn1 P1 C11 C12 58.5(2) . . . . ?
Mn1 P1 C11 C16 -117.69(19) . . . . ?
Mn1 P1 C17 C18 46.14(18) . . . . ?
Mn1 P2 C18 C17 5.05(18) . . . . ?
Mn1 P2 C19 C20 55.0(2) . . . . ?
Mn1 P2 C19 C24 -128.35(18) . . . . ?
Mn1 P2 C25 C26 54.19(17) . . . . ?
Mn1 P3 C26 C25 21.79(19) . . . . ?
Mn1 P3 C27 C28 87.8(2) . . . . ?
Mn1 P3 C27 C32 -88.6(2) . . . . ?
Mn1 P3 C33 C34 -29.3(2) . . . . ?
Mn1 P3 C33 C38 150.22(18) . . . . ?
P1 C5 C6 C7 175.7(2) . . . . ?
P1 C5 C10 C9 -176.0(2) . . . . ?
P1 C11 C12 C13 -176.14(19) . . . . ?
P1 C11 C16 C15 174.44(19) . . . . ?
P1 C17 C18 P2 -32.3(2) . . . . ?
P2 C19 C20 C21 176.99(19) . . . . ?
P2 C19 C24 C23 -176.23(19) . . . . ?
P2 C25 C26 P3 -48.0(2) . . . . ?
P3 C27 C28 C29 -176.8(2) . . . . ?
P3 C27 C32 C31 176.76(19) . . . . ?
P3 C33 C34 C35 178.7(2) . . . . ?
P3 C33 C38 C37 -179.06(19) . . . . ?
C5 P1 C11 C12 -78.9(2) . . . . ?
C5 P1 C11 C16 104.9(2) . . . . ?
C5 P1 C17 C18 175.09(17) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C5 C10 C9 0.2(4) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C5 0.4(4) . . . . ?
C10 C5 C6 C7 -0.4(4) . . . . ?
C11 P1 C5 C6 138.3(2) . . . . ?
C11 P1 C5 C10 -45.5(2) . . . . ?
C11 P1 C17 C18 -77.92(18) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C11 1.4(4) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C17 P1 C5 C6 -112.4(2) . . . . ?
C17 P1 C5 C10 63.7(2) . . . . ?
C17 P1 C11 C12 175.75(18) . . . . ?
C17 P1 C11 C16 -0.4(2) . . . . ?
C18 P2 C19 C20 -70.4(2) . . . . ?
C18 P2 C19 C24 106.3(2) . . . . ?
C18 P2 C25 C26 175.02(16) . . . . ?
C19 P2 C18 C17 136.82(17) . . . . ?
C19 P2 C25 C26 -74.80(18) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C19 C24 C23 0.5(4) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C25 P2 C18 C17 -112.00(17) . . . . ?
C25 P2 C19 C20 173.20(19) . . . . ?
C25 P2 C19 C24 -10.1(2) . . . . ?
C26 P3 C27 C28 -152.7(2) . . . . ?
C26 P3 C27 C32 30.8(2) . . . . ?
C26 P3 C33 C34 -152.1(2) . . . . ?
C26 P3 C33 C38 27.4(2) . . . . ?
C27 P3 C26 C25 -101.47(18) . . . . ?
C27 P3 C33 C34 100.2(2) . . . . ?
C27 P3 C33 C38 -80.3(2) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C27 C32 C31 0.2(4) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C30 C31 C32 C27 0.3(4) . . . . ?
C32 C27 C28 C29 -0.2(4) . . . . ?
C33 P3 C26 C25 151.15(17) . . . . ?
C33 P3 C27 C28 -44.4(2) . . . . ?
C33 P3 C27 C32 139.1(2) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C33 C38 C37 0.5(4) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C35 C36 C37 C38 -1.7(4) . . . . ?
C36 C37 C38 C33 0.8(4) . . . . ?
C38 C33 C34 C35 -0.9(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_complex_1Br
_database_code_depnum_ccdc_archive 'CCDC 2381108'
loop_
_audit_author_name
_audit_author_address
'Dmitry A. Valyaev'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_audit_creation_date             2024-08-30T10:25:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H33 Br Mn O2 P3'
_chemical_formula_sum            'C36 H33 Br Mn O2 P3'
_chemical_formula_weight         725.38

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.17670(10)
_cell_length_b                   14.61930(10)
_cell_length_c                   19.90860(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.4430(10)
_cell_angle_gamma                90
_cell_volume                     3225.57(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7558
_cell_measurement_theta_min      2.9357
_cell_measurement_theta_max      28.5087

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1480

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.65740
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_number            47377
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.762
_diffrn_reflns_theta_max         71.804
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             6264
_reflns_number_gt                5992
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+1.7922P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6264
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C1 C -0.18508(14) 0.13572(11) 0.26309(8) 0.0174(3) Uani 1 1 d . . . . .
C2 C -0.34688(15) 0.01611(11) 0.27154(8) 0.0192(3) Uani 1 1 d . . . . .
C3 C -0.09332(16) -0.17503(11) 0.26479(9) 0.0241(3) Uani 1 1 d . . . . .
H3A H -0.165435 -0.211037 0.246804 0.029 Uiso 1 1 calc R U . . .
H3B H -0.021956 -0.203114 0.248318 0.029 Uiso 1 1 calc R U . . .
C4 C -0.07787(16) -0.17636(11) 0.34231(9) 0.0246(4) Uani 1 1 d . . . . .
H4A H 0.003489 -0.154034 0.360595 0.03 Uiso 1 1 calc R U . . .
H4B H -0.087262 -0.239475 0.358883 0.03 Uiso 1 1 calc R U . . .
C5 C -0.15438(16) -0.07562(11) 0.45953(8) 0.0235(3) Uani 1 1 d . . . . .
H5A H -0.167607 -0.129919 0.487352 0.028 Uiso 1 1 calc R U . . .
H5B H -0.068328 -0.057906 0.468829 0.028 Uiso 1 1 calc R U . . .
C6 C -0.23494(17) 0.00357(12) 0.47685(8) 0.0243(4) Uani 1 1 d . . . . .
H6A H -0.197862 0.033152 0.519232 0.029 Uiso 1 1 calc R U . . .
H6B H -0.314467 -0.020936 0.484806 0.029 Uiso 1 1 calc R U . . .
C11 C 0.04110(14) -0.02411(11) 0.21620(8) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.05389(16) 0.05044(11) 0.17431(9) 0.0241(3) Uani 1 1 d . . . . .
H12 H -0.01539 0.083983 0.155728 0.029 Uiso 1 1 calc R U . . .
C13 C 0.16715(17) 0.07625(13) 0.15942(10) 0.0309(4) Uani 1 1 d . . . . .
H13 H 0.174706 0.126495 0.130001 0.037 Uiso 1 1 calc R U . . .
C14 C 0.26909(17) 0.02905(13) 0.18727(10) 0.0311(4) Uani 1 1 d . . . . .
H14 H 0.346587 0.047385 0.177587 0.037 Uiso 1 1 calc R U . . .
C15 C 0.25753(16) -0.04463(14) 0.22908(10) 0.0300(4) Uani 1 1 d . . . . .
H15 H 0.327238 -0.07746 0.247942 0.036 Uiso 1 1 calc R U . . .
C16 C 0.14433(15) -0.07119(12) 0.24382(9) 0.0238(3) Uani 1 1 d . . . . .
H16 H 0.137296 -0.121842 0.272947 0.029 Uiso 1 1 calc R U . . .
C21 C -0.18784(15) -0.06804(11) 0.14788(8) 0.0213(3) Uani 1 1 d . . . . .
C22 C -0.27834(16) -0.00790(12) 0.12167(8) 0.0249(4) Uani 1 1 d . . . . .
H22 H -0.303561 0.038986 0.14974 0.03 Uiso 1 1 calc R U . . .
C23 C -0.33259(18) -0.01535(14) 0.05487(9) 0.0331(4) Uani 1 1 d . . . . .
H23 H -0.394827 0.025917 0.037751 0.04 Uiso 1 1 calc R U . . .
C24 C -0.2956(2) -0.08308(16) 0.01340(10) 0.0392(5) Uani 1 1 d . . . . .
H24 H -0.332017 -0.088196 -0.032284 0.047 Uiso 1 1 calc R U . . .
C25 C -0.20576(19) -0.14296(15) 0.03881(10) 0.0384(5) Uani 1 1 d . . . . .
H25 H -0.180118 -0.189155 0.010296 0.046 Uiso 1 1 calc R U . . .
C26 C -0.15234(17) -0.13657(13) 0.10549(10) 0.0306(4) Uani 1 1 d . . . . .
H26 H -0.091358 -0.178906 0.122508 0.037 Uiso 1 1 calc R U . . .
C31 C -0.33074(15) -0.17132(11) 0.36602(8) 0.0201(3) Uani 1 1 d . . . . .
C32 C -0.39179(16) -0.19760(12) 0.30315(9) 0.0263(4) Uani 1 1 d . . . . .
H32 H -0.360691 -0.180239 0.262811 0.032 Uiso 1 1 calc R U . . .
C33 C -0.49689(19) -0.24855(14) 0.29895(10) 0.0354(4) Uani 1 1 d . . . . .
H33 H -0.536013 -0.267561 0.256011 0.042 Uiso 1 1 calc R U . . .
C34 C -0.54511(18) -0.27184(14) 0.35741(11) 0.0367(5) Uani 1 1 d . . . . .
H34 H -0.618215 -0.305619 0.354432 0.044 Uiso 1 1 calc R U . . .
C35 C -0.48696(18) -0.24598(14) 0.41983(10) 0.0329(4) Uani 1 1 d . . . . .
H35 H -0.520149 -0.261912 0.459831 0.039 Uiso 1 1 calc R U . . .
C36 C -0.38006(16) -0.19672(12) 0.42440(9) 0.0253(4) Uani 1 1 d . . . . .
H36 H -0.339888 -0.18005 0.467657 0.03 Uiso 1 1 calc R U . . .
C41 C -0.19397(14) 0.19597(11) 0.44853(8) 0.0183(3) Uani 1 1 d . . . . .
C42 C -0.19698(17) 0.21223(12) 0.51726(8) 0.0251(4) Uani 1 1 d . . . . .
H42 H -0.223919 0.165399 0.54479 0.03 Uiso 1 1 calc R U . . .
C43 C -0.16112(18) 0.29598(13) 0.54606(9) 0.0294(4) Uani 1 1 d . . . . .
H43 H -0.161794 0.305586 0.593204 0.035 Uiso 1 1 calc R U . . .
C44 C -0.12437(16) 0.36555(12) 0.50610(9) 0.0267(4) Uani 1 1 d . . . . .
H44 H -0.099968 0.422939 0.525663 0.032 Uiso 1 1 calc R U . . .
C45 C -0.12346(17) 0.35082(12) 0.43755(9) 0.0265(4) Uani 1 1 d . . . . .
H45 H -0.100264 0.398773 0.409736 0.032 Uiso 1 1 calc R U . . .
C46 C -0.15631(16) 0.26627(12) 0.40920(8) 0.0240(3) Uani 1 1 d . . . . .
H46 H -0.153012 0.25634 0.362322 0.029 Uiso 1 1 calc R U . . .
C51 C -0.41885(15) 0.11862(12) 0.40105(8) 0.0196(3) Uani 1 1 d . . . . .
C52 C -0.50479(16) 0.04878(13) 0.39428(9) 0.0262(4) Uani 1 1 d . . . . .
H52 H -0.479336 -0.013187 0.398439 0.031 Uiso 1 1 calc R U . . .
C53 C -0.62693(17) 0.06887(14) 0.38154(9) 0.0310(4) Uani 1 1 d . . . . .
H53 H -0.684331 0.020613 0.37712 0.037 Uiso 1 1 calc R U . . .
C54 C -0.66568(17) 0.15855(15) 0.37523(9) 0.0328(4) Uani 1 1 d . . . . .
H54 H -0.74938 0.172073 0.3664 0.039 Uiso 1 1 calc R U . . .
C55 C -0.58160(17) 0.22857(14) 0.38187(10) 0.0319(4) Uani 1 1 d . . . . .
H55 H -0.607765 0.290382 0.377772 0.038 Uiso 1 1 calc R U . . .
C56 C -0.45897(16) 0.20889(12) 0.39452(9) 0.0250(4) Uani 1 1 d . . . . .
H56 H -0.40199 0.257432 0.398764 0.03 Uiso 1 1 calc R U . . .
O1 O -0.17900(12) 0.19956(8) 0.22988(6) 0.0283(3) Uani 1 1 d . . . . .
O2 O -0.44314(11) 0.00806(9) 0.24605(6) 0.0288(3) Uani 1 1 d . . . . .
P1 P -0.11072(3) -0.05489(3) 0.23434(2) 0.01596(8) Uani 1 1 d . . . . .
P2 P -0.19398(4) -0.10165(3) 0.37005(2) 0.01717(8) Uani 1 1 d . . . . .
P3 P -0.25718(4) 0.09100(3) 0.40794(2) 0.01564(8) Uani 1 1 d . . . . .
Mn1 Mn -0.19624(2) 0.03208(2) 0.31063(2) 0.01263(6) Uani 1 1 d . . . . .
Br1 Br 0.01590(2) 0.06171(2) 0.36982(2) 0.02217(5) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.151(2) . ?
C1 Mn1 1.7992(16) . ?
C2 O2 1.135(2) . ?
C2 Mn1 1.7763(17) . ?
C3 C4 1.531(2) . ?
C3 P1 1.8602(17) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 P2 1.8352(17) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.533(2) . ?
C5 P2 1.8194(17) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 P3 1.8679(17) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C11 C12 1.391(2) . ?
C11 C16 1.394(2) . ?
C11 P1 1.8361(16) . ?
C12 C13 1.389(2) . ?
C12 H12 0.95 . ?
C13 C14 1.385(3) . ?
C13 H13 0.95 . ?
C14 C15 1.378(3) . ?
C14 H14 0.95 . ?
C15 C16 1.391(3) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C22 1.390(2) . ?
C21 C26 1.400(2) . ?
C21 P1 1.8325(17) . ?
C22 C23 1.393(2) . ?
C22 H22 0.95 . ?
C23 C24 1.386(3) . ?
C23 H23 0.95 . ?
C24 C25 1.378(3) . ?
C24 H24 0.95 . ?
C25 C26 1.387(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C36 1.399(2) . ?
C31 C32 1.399(2) . ?
C31 P2 1.8299(17) . ?
C32 C33 1.384(3) . ?
C32 H32 0.95 . ?
C33 C34 1.387(3) . ?
C33 H33 0.95 . ?
C34 C35 1.379(3) . ?
C34 H34 0.95 . ?
C35 C36 1.388(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C46 1.390(2) . ?
C41 C42 1.394(2) . ?
C41 P3 1.8329(16) . ?
C42 C43 1.389(2) . ?
C42 H42 0.95 . ?
C43 C44 1.386(3) . ?
C43 H43 0.95 . ?
C44 C45 1.383(2) . ?
C44 H44 0.95 . ?
C45 C46 1.388(2) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.394(2) . ?
C51 C52 1.396(2) . ?
C51 P3 1.8392(17) . ?
C52 C53 1.387(3) . ?
C52 H52 0.95 . ?
C53 C54 1.381(3) . ?
C53 H53 0.95 . ?
C54 C55 1.384(3) . ?
C54 H54 0.95 . ?
C55 C56 1.391(3) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
P1 Mn1 2.2833(4) . ?
P2 Mn1 2.2835(4) . ?
P3 Mn1 2.3023(4) . ?
Mn1 Br1 2.5444(3) . ?

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
O1 C1 Mn1 176.71(14) . . ?
O2 C2 Mn1 178.33(15) . . ?
C4 C3 P1 109.51(11) . . ?
C4 C3 H3A 109.8 . . ?
P1 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
P1 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 P2 107.70(11) . . ?
C3 C4 H4A 110.2 . . ?
P2 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
P2 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C6 C5 P2 107.62(11) . . ?
C6 C5 H5A 110.2 . . ?
P2 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
P2 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C5 C6 P3 112.19(11) . . ?
C5 C6 H6A 109.2 . . ?
P3 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
P3 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C12 C11 C16 118.65(15) . . ?
C12 C11 P1 118.64(13) . . ?
C16 C11 P1 122.70(13) . . ?
C13 C12 C11 120.53(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.29(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.66(17) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.33(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.53(16) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C21 C26 118.40(16) . . ?
C22 C21 P1 121.14(13) . . ?
C26 C21 P1 120.38(14) . . ?
C21 C22 C23 120.98(17) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.88(19) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.64(18) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.77(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.32(19) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 118.10(15) . . ?
C36 C31 P2 121.86(13) . . ?
C32 C31 P2 119.98(13) . . ?
C33 C32 C31 120.88(17) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.03(18) . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
C35 C34 C33 120.01(18) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C34 C35 C36 120.17(17) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.77(16) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C46 C41 C42 118.33(15) . . ?
C46 C41 P3 119.89(12) . . ?
C42 C41 P3 121.26(13) . . ?
C43 C42 C41 120.89(16) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.07(16) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C45 C44 C43 119.53(16) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.29(16) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.85(15) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C56 C51 C52 118.30(16) . . ?
C56 C51 P3 121.05(13) . . ?
C52 C51 P3 120.23(13) . . ?
C53 C52 C51 120.74(18) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.47(17) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.48(17) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.33(18) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.67(17) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C21 P1 C11 100.09(7) . . ?
C21 P1 C3 102.93(8) . . ?
C11 P1 C3 103.61(8) . . ?
C21 P1 Mn1 119.79(6) . . ?
C11 P1 Mn1 118.14(5) . . ?
C3 P1 Mn1 110.12(6) . . ?
C5 P2 C31 104.79(8) . . ?
C5 P2 C4 109.10(8) . . ?
C31 P2 C4 105.95(8) . . ?
C5 P2 Mn1 108.25(6) . . ?
C31 P2 Mn1 120.05(5) . . ?
C4 P2 Mn1 108.33(6) . . ?
C41 P3 C51 99.67(7) . . ?
C41 P3 C6 104.00(7) . . ?
C51 P3 C6 103.95(8) . . ?
C41 P3 Mn1 123.03(5) . . ?
C51 P3 Mn1 114.47(5) . . ?
C6 P3 Mn1 109.65(6) . . ?
C2 Mn1 C1 90.38(7) . . ?
C2 Mn1 P1 95.17(5) . . ?
C1 Mn1 P1 93.18(5) . . ?
C2 Mn1 P2 93.48(5) . . ?
C1 Mn1 P2 175.24(5) . . ?
P1 Mn1 P2 83.707(16) . . ?
C2 Mn1 P3 92.92(5) . . ?
C1 Mn1 P3 100.13(5) . . ?
P1 Mn1 P3 164.374(18) . . ?
P2 Mn1 P3 82.473(16) . . ?
C2 Mn1 Br1 177.14(5) . . ?
C1 Mn1 Br1 88.64(5) . . ?
P1 Mn1 Br1 87.569(13) . . ?
P2 Mn1 Br1 87.635(13) . . ?
P3 Mn1 Br1 84.615(13) . . ?

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
P1 C3 C4 P2 46.89(14) . . . . ?
P2 C5 C6 P3 -39.32(15) . . . . ?
C16 C11 C12 C13 1.1(3) . . . . ?
P1 C11 C12 C13 179.82(14) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
P1 C11 C16 C15 -179.33(14) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
P1 C21 C22 C23 176.78(14) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C21 -1.0(3) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
P1 C21 C26 C25 -176.06(15) . . . . ?
C36 C31 C32 C33 -1.0(3) . . . . ?
P2 C31 C32 C33 -178.53(15) . . . . ?
C31 C32 C33 C34 2.0(3) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C31 1.0(3) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
P2 C31 C36 C35 176.97(15) . . . . ?
C46 C41 C42 C43 -1.2(3) . . . . ?
P3 C41 C42 C43 -172.85(14) . . . . ?
C41 C42 C43 C44 1.5(3) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C44 C45 C46 C41 1.9(3) . . . . ?
C42 C41 C46 C45 -0.5(3) . . . . ?
P3 C41 C46 C45 171.26(14) . . . . ?
C56 C51 C52 C53 -0.1(2) . . . . ?
P3 C51 C52 C53 -172.82(13) . . . . ?
C51 C52 C53 C54 0.1(3) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C54 C55 C56 C51 -0.3(3) . . . . ?
C52 C51 C56 C55 0.3(2) . . . . ?
P3 C51 C56 C55 172.87(14) . . . . ?
C22 C21 P1 C11 -112.81(14) . . . . ?
C26 C21 P1 C11 63.95(15) . . . . ?
C22 C21 P1 C3 140.57(14) . . . . ?
C26 C21 P1 C3 -42.67(16) . . . . ?
C22 C21 P1 Mn1 18.01(16) . . . . ?
C26 C21 P1 Mn1 -165.23(12) . . . . ?
C12 C11 P1 C21 55.24(14) . . . . ?
C16 C11 P1 C21 -126.14(14) . . . . ?
C12 C11 P1 C3 161.32(13) . . . . ?
C16 C11 P1 C3 -20.07(15) . . . . ?
C12 C11 P1 Mn1 -76.62(14) . . . . ?
C16 C11 P1 Mn1 102.00(13) . . . . ?
C4 C3 P1 C21 -157.52(12) . . . . ?
C4 C3 P1 C11 98.56(12) . . . . ?
C4 C3 P1 Mn1 -28.70(13) . . . . ?
C6 C5 P2 C31 -80.09(12) . . . . ?
C6 C5 P2 C4 166.82(11) . . . . ?
C6 C5 P2 Mn1 49.14(12) . . . . ?
C36 C31 P2 C5 -2.47(16) . . . . ?
C32 C31 P2 C5 174.92(14) . . . . ?
C36 C31 P2 C4 112.83(15) . . . . ?
C32 C31 P2 C4 -69.78(15) . . . . ?
C36 C31 P2 Mn1 -124.27(13) . . . . ?
C32 C31 P2 Mn1 53.12(16) . . . . ?
C3 C4 P2 C5 -164.26(11) . . . . ?
C3 C4 P2 C31 83.41(12) . . . . ?
C3 C4 P2 Mn1 -46.63(12) . . . . ?
C46 C41 P3 C51 -95.25(14) . . . . ?
C42 C41 P3 C51 76.29(15) . . . . ?
C46 C41 P3 C6 157.63(14) . . . . ?
C42 C41 P3 C6 -30.84(16) . . . . ?
C46 C41 P3 Mn1 32.48(16) . . . . ?
C42 C41 P3 Mn1 -155.98(12) . . . . ?
C56 C51 P3 C41 29.24(15) . . . . ?
C52 C51 P3 C41 -158.29(13) . . . . ?
C56 C51 P3 C6 136.41(14) . . . . ?
C52 C51 P3 C6 -51.12(15) . . . . ?
C56 C51 P3 Mn1 -104.00(13) . . . . ?
C52 C51 P3 Mn1 68.47(14) . . . . ?
C5 C6 P3 C41 -119.03(12) . . . . ?
C5 C6 P3 C51 137.07(12) . . . . ?
C5 C6 P3 Mn1 14.25(13) . . . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
####################################################################### 
# 
# 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_2H
_database_code_depnum_ccdc_archive 'CCDC 2371653'
loop_
_audit_author_name
_audit_author_address
'Anastasia Danshina'
;Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2024-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 Mn O2 P3'
_chemical_formula_sum            'C36 H34 Mn O2 P3'
_chemical_formula_weight         646.48
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5939(3)
_cell_length_b                   30.4974(11)
_cell_length_c                   12.3138(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.7900(10)
_cell_angle_gamma                90
_cell_volume                     3170.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5243
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.5142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0700 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.9111.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5493
_reflns_number_total             8433
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.029
_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)+(0.0356P)²+0.2105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Mn(H) groups
2.a Riding coordinates:
 Mn1(H)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.32278(4) 0.34259(2) 0.33667(3) 0.01504(9) Uani 1 1 d . . . . .
H H 0.4780 0.3226 0.3172 0.018 Uiso 1 1 d R U . . .
P1 P 0.43534(7) 0.40500(2) 0.29803(5) 0.01793(14) Uani 1 1 d . . . . .
P2 P 0.47694(7) 0.35086(2) 0.50308(5) 0.01827(14) Uani 1 1 d . . . . .
P3 P 0.30308(7) 0.27321(2) 0.38907(5) 0.01507(13) Uani 1 1 d . . . . .
O1 O 0.15672(18) 0.33091(5) 0.10656(13) 0.0249(4) Uani 1 1 d . . . . .
O2 O 0.02764(19) 0.37251(6) 0.40358(14) 0.0308(4) Uani 1 1 d . . . . .
C1 C 0.2265(3) 0.33483(7) 0.19690(19) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.1448(3) 0.36143(7) 0.37698(18) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.3119(3) 0.45396(7) 0.2659(2) 0.0213(5) Uani 1 1 d . . . . .
C4 C 0.1528(3) 0.44890(8) 0.2220(2) 0.0351(7) Uani 1 1 d . . . . .
H4 H 0.1100 0.4203 0.2088 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0552(3) 0.48488(9) 0.1970(3) 0.0550(10) Uani 1 1 d . . . . .
H5 H -0.0541 0.4809 0.1671 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1161(4) 0.52641(9) 0.2156(3) 0.0512(9) Uani 1 1 d . . . . .
H6 H 0.0488 0.5511 0.1985 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2739(3) 0.53232(8) 0.2587(2) 0.0361(7) Uani 1 1 d . . . . .
H7 H 0.3160 0.5611 0.2711 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3713(3) 0.49623(8) 0.2840(2) 0.0271(6) Uani 1 1 d . . . . .
H8 H 0.4804 0.5004 0.3141 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5521(3) 0.40581(7) 0.18718(18) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.5255(3) 0.43561(8) 0.0999(2) 0.0292(6) Uani 1 1 d . . . . .
H10 H 0.4376 0.4550 0.0923 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6261(3) 0.43726(9) 0.0240(2) 0.0373(7) Uani 1 1 d . . . . .
H11 H 0.6066 0.4577 -0.0351 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7539(3) 0.40944(9) 0.0339(2) 0.0340(7) Uani 1 1 d . . . . .
H12 H 0.8229 0.4109 -0.0179 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7820(3) 0.37932(9) 0.1194(2) 0.0303(6) Uani 1 1 d . . . . .
H13 H 0.8703 0.3601 0.1265 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6804(3) 0.37740(8) 0.1947(2) 0.0251(6) Uani 1 1 d . . . . .
H14 H 0.6989 0.3563 0.2524 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5896(3) 0.42353(8) 0.41708(19) 0.0240(6) Uani 1 1 d . . . . .
H15A H 0.6787 0.4373 0.3892 0.029 Uiso 1 1 calc R U . . .
H15B H 0.5438 0.4456 0.4609 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6498(3) 0.38447(8) 0.49004(19) 0.0233(5) Uani 1 1 d . . . . .
H16A H 0.7044 0.3946 0.5637 0.028 Uiso 1 1 calc R U . . .
H16B H 0.7257 0.3671 0.4561 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4014(3) 0.37886(7) 0.61433(18) 0.0185(5) Uani 1 1 d . . . . .
C18 C 0.3095(3) 0.41637(7) 0.5880(2) 0.0217(5) Uani 1 1 d . . . . .
H18 H 0.2829 0.4254 0.5130 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2556(3) 0.44083(8) 0.6687(2) 0.0262(6) Uani 1 1 d . . . . .
H19 H 0.1938 0.4664 0.6490 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2927(3) 0.42759(8) 0.7779(2) 0.0297(6) Uani 1 1 d . . . . .
H20 H 0.2580 0.4444 0.8338 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3805(3) 0.38988(8) 0.8054(2) 0.0307(6) Uani 1 1 d . . . . .
H21 H 0.4041 0.3805 0.8803 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4344(3) 0.36561(8) 0.72459(19) 0.0245(6) Uani 1 1 d . . . . .
H22 H 0.4944 0.3397 0.7446 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5507(3) 0.29728(7) 0.55649(19) 0.0213(5) Uani 1 1 d . . . . .
H23A H 0.6370 0.2873 0.5193 0.026 Uiso 1 1 calc R U . . .
H23B H 0.5922 0.2990 0.6370 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4113(3) 0.26550(8) 0.53300(18) 0.0208(5) Uani 1 1 d . . . . .
H24A H 0.3390 0.2709 0.5854 0.025 Uiso 1 1 calc R U . . .
H24B H 0.4504 0.2350 0.5432 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3775(2) 0.22840(7) 0.31194(18) 0.0161(5) Uani 1 1 d . . . . .
C26 C 0.3844(3) 0.18537(8) 0.3507(2) 0.0245(6) Uani 1 1 d . . . . .
H26 H 0.3519 0.1789 0.4186 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4381(3) 0.15187(8) 0.2913(2) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.4446 0.1228 0.3197 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4823(3) 0.16031(8) 0.1912(2) 0.0249(6) Uani 1 1 d . . . . .
H28 H 0.5190 0.1372 0.1507 0.030 Uiso 1 1 calc R U . . .
C29 C 0.4726(3) 0.20257(8) 0.1506(2) 0.0215(5) Uani 1 1 d . . . . .
H29 H 0.5010 0.2086 0.0812 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4212(2) 0.23627(7) 0.21100(18) 0.0178(5) Uani 1 1 d . . . . .
H30 H 0.4160 0.2653 0.1826 0.021 Uiso 1 1 calc R U . . .
C31 C 0.1074(2) 0.25095(7) 0.39709(18) 0.0165(5) Uani 1 1 d . . . . .
C32 C 0.0853(3) 0.21820(7) 0.47206(19) 0.0216(5) Uani 1 1 d . . . . .
H32 H 0.1742 0.2068 0.5215 0.026 Uiso 1 1 calc R U . . .
C33 C -0.0646(3) 0.20219(8) 0.4752(2) 0.0242(6) Uani 1 1 d . . . . .
H33 H -0.0778 0.1797 0.5261 0.029 Uiso 1 1 calc R U . . .
C34 C -0.1945(3) 0.21880(8) 0.4046(2) 0.0264(6) Uani 1 1 d . . . . .
H34 H -0.2974 0.2079 0.4071 0.032 Uiso 1 1 calc R U . . .
C35 C -0.1750(3) 0.25121(8) 0.3304(2) 0.0262(6) Uani 1 1 d . . . . .
H35 H -0.2648 0.2627 0.2820 0.031 Uiso 1 1 calc R U . . .
C36 C -0.0251(3) 0.26726(8) 0.32581(19) 0.0207(5) Uani 1 1 d . . . . .
H36 H -0.0129 0.2894 0.2739 0.025 Uiso 1 1 calc R U . . .


_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
Mn1 H 1.5257 . ?
Mn1 P1 2.2265(7) . ?
Mn1 P2 2.2364(7) . ?
Mn1 P3 2.2278(7) . ?
Mn1 C1 1.780(2) . ?
Mn1 C2 1.789(2) . ?
P1 C3 1.832(2) . ?
P1 C9 1.839(2) . ?
P1 C15 1.870(2) . ?
P2 C16 1.837(2) . ?
P2 C17 1.833(2) . ?
P2 C23 1.830(2) . ?
P3 C24 1.856(2) . ?
P3 C25 1.845(2) . ?
P3 C31 1.833(2) . ?
O1 C1 1.167(3) . ?
O2 C2 1.166(3) . ?
C3 C4 1.381(3) . ?
C3 C8 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C14 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.394(3) . ?
C17 C22 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.394(3) . ?
C25 C30 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 C36 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9500 . ?

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
P1 Mn1 H 83.1 . . ?
P1 Mn1 P2 83.85(2) . . ?
P1 Mn1 P3 158.98(3) . . ?
P2 Mn1 H 78.7 . . ?
P3 Mn1 H 77.4 . . ?
P3 Mn1 P2 84.60(2) . . ?
C1 Mn1 H 93.3 . . ?
C1 Mn1 P1 92.80(7) . . ?
C1 Mn1 P2 171.55(7) . . ?
C1 Mn1 P3 96.15(7) . . ?
C1 Mn1 C2 92.54(10) . . ?
C2 Mn1 H 171.9 . . ?
C2 Mn1 P1 102.29(8) . . ?
C2 Mn1 P2 95.74(7) . . ?
C2 Mn1 P3 96.28(8) . . ?
C3 P1 Mn1 119.06(8) . . ?
C3 P1 C9 101.72(11) . . ?
C3 P1 C15 102.71(11) . . ?
C9 P1 Mn1 119.28(8) . . ?
C9 P1 C15 99.94(10) . . ?
C15 P1 Mn1 111.31(8) . . ?
C16 P2 Mn1 109.45(8) . . ?
C17 P2 Mn1 120.36(8) . . ?
C17 P2 C16 102.17(10) . . ?
C23 P2 Mn1 109.54(8) . . ?
C23 P2 C16 107.36(11) . . ?
C23 P2 C17 107.14(11) . . ?
C24 P3 Mn1 110.19(8) . . ?
C25 P3 Mn1 120.12(7) . . ?
C25 P3 C24 103.76(10) . . ?
C31 P3 Mn1 119.18(8) . . ?
C31 P3 C24 101.68(10) . . ?
C31 P3 C25 99.39(10) . . ?
O1 C1 Mn1 176.45(19) . . ?
O2 C2 Mn1 178.1(2) . . ?
C4 C3 P1 118.98(18) . . ?
C4 C3 C8 118.3(2) . . ?
C8 C3 P1 122.76(19) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 120.9(2) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 P1 123.22(18) . . ?
C14 C9 P1 118.56(18) . . ?
C14 C9 C10 118.1(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.3(2) . . ?
C13 C14 H14 119.4 . . ?
P1 C15 H15A 109.7 . . ?
P1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 P1 109.80(16) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
P2 C16 H16A 110.3 . . ?
P2 C16 H16B 110.3 . . ?
C15 C16 P2 107.27(15) . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
C18 C17 P2 118.25(17) . . ?
C18 C17 C22 117.9(2) . . ?
C22 C17 P2 123.85(18) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(2) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
P2 C23 H23A 110.3 . . ?
P2 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 P2 107.00(15) . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
P3 C24 H24A 109.7 . . ?
P3 C24 H24B 109.7 . . ?
C23 C24 P3 109.63(15) . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 P3 121.20(17) . . ?
C30 C25 P3 120.79(17) . . ?
C30 C25 C26 117.9(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.3(2) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 P3 122.71(18) . . ?
C36 C31 P3 118.93(17) . . ?
C36 C31 C32 118.4(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?

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
Mn1 P1 C3 C4 -26.4(2) . . . . ?
Mn1 P1 C3 C8 153.47(17) . . . . ?
Mn1 P1 C9 C10 127.04(19) . . . . ?
Mn1 P1 C9 C14 -57.7(2) . . . . ?
Mn1 P1 C15 C16 23.40(18) . . . . ?
Mn1 P2 C16 C15 45.72(17) . . . . ?
Mn1 P2 C17 C18 -41.1(2) . . . . ?
Mn1 P2 C17 C22 140.85(17) . . . . ?
Mn1 P2 C23 C24 -43.60(17) . . . . ?
Mn1 P3 C24 C23 -30.21(17) . . . . ?
Mn1 P3 C25 C26 172.04(16) . . . . ?
Mn1 P3 C25 C30 -11.0(2) . . . . ?
Mn1 P3 C31 C32 -149.66(16) . . . . ?
Mn1 P3 C31 C36 30.3(2) . . . . ?
P1 C3 C4 C5 179.7(2) . . . . ?
P1 C3 C8 C7 -179.91(19) . . . . ?
P1 C9 C10 C11 174.2(2) . . . . ?
P1 C9 C14 C13 -173.80(18) . . . . ?
P1 C15 C16 P2 -42.07(19) . . . . ?
P2 C17 C18 C19 -176.23(18) . . . . ?
P2 C17 C22 C21 176.32(18) . . . . ?
P2 C23 C24 P3 45.40(18) . . . . ?
P3 C25 C26 C27 178.99(19) . . . . ?
P3 C25 C30 C29 -177.93(17) . . . . ?
P3 C31 C32 C33 -179.80(17) . . . . ?
P3 C31 C36 C35 -179.62(17) . . . . ?
C3 P1 C9 C10 -6.2(2) . . . . ?
C3 P1 C9 C14 169.07(18) . . . . ?
C3 P1 C15 C16 151.90(16) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C3 C8 C7 0.0(4) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C3 0.3(4) . . . . ?
C8 C3 C4 C5 -0.2(4) . . . . ?
C9 P1 C3 C4 107.0(2) . . . . ?
C9 P1 C3 C8 -73.2(2) . . . . ?
C9 P1 C15 C16 -103.56(17) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C9 C14 C13 1.7(3) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C9 -1.2(4) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C15 P1 C3 C4 -149.9(2) . . . . ?
C15 P1 C3 C8 30.0(2) . . . . ?
C15 P1 C9 C10 -111.5(2) . . . . ?
C15 P1 C9 C14 63.7(2) . . . . ?
C16 P2 C17 C18 80.29(19) . . . . ?
C16 P2 C17 C22 -97.7(2) . . . . ?
C16 P2 C23 C24 -162.37(15) . . . . ?
C17 P2 C16 C15 -82.93(17) . . . . ?
C17 P2 C23 C24 88.52(17) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C17 C22 C21 -1.7(3) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C22 C17 C18 C19 1.9(3) . . . . ?
C23 P2 C16 C15 164.54(15) . . . . ?
C23 P2 C17 C18 -167.01(17) . . . . ?
C23 P2 C17 C22 15.0(2) . . . . ?
C24 P3 C25 C26 48.5(2) . . . . ?
C24 P3 C25 C30 -134.56(18) . . . . ?
C24 P3 C31 C32 -28.4(2) . . . . ?
C24 P3 C31 C36 151.53(18) . . . . ?
C25 P3 C24 C23 99.61(16) . . . . ?
C25 P3 C31 C32 77.9(2) . . . . ?
C25 P3 C31 C36 -102.19(19) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?
C26 C25 C30 C29 -0.9(3) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C25 -0.6(3) . . . . ?
C30 C25 C26 C27 1.9(3) . . . . ?
C31 P3 C24 C23 -157.55(16) . . . . ?
C31 P3 C25 C26 -56.1(2) . . . . ?
C31 P3 C25 C30 120.86(19) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?

_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_complex_2Br
_database_code_depnum_ccdc_archive 'CCDC 2381109'
loop_
_audit_author_name
_audit_author_address
'Dmitry A. Valyaev'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

_audit_creation_date             2024-08-30T10:33:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C43 H39 Br Mn O2 P3'
_chemical_formula_weight         815.5
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.2707(3)
_cell_length_b                   11.9106(2)
_cell_length_c                   16.9843(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3696.04(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8470
_cell_measurement_theta_min      3.5380
_cell_measurement_theta_max      71.0180

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1672
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_method    'not measured'
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.686
_exptl_absorpt_correction_T_min  0.46626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_number            34397
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.431
_diffrn_reflns_theta_max         71.431
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.96
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.919
_reflns_Friedel_coverage         0.858
_reflns_number_total             6920
_reflns_number_gt                6173
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+1.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6920
_refine_ls_number_parameters     534
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2480 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.043

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C1 C 0.1828(5) 0.3033(7) 0.7859(5) 0.053(2) Uani 0.7 1 d D . P . .
C2 C 0.1364(4) 0.4003(6) 0.6677(4) 0.0471(17) Uani 0.82 1 d D . P . .
C3 C 0.2200(6) 0.2373(10) 0.6464(8) 0.053(3) Uani 0.48 1 d D . P . .
C4 C 0.0378(2) 0.0179(4) 0.7536(3) 0.0401(10) Uani 1 1 d . . . . .
H4A H 0.038009 -0.065028 0.749507 0.048 Uiso 1 1 calc R U . . .
H4B H 0.020611 0.037524 0.807155 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0163(2) 0.0696(4) 0.6099(3) 0.0350(10) Uani 1 1 d . . . . .
H5A H -0.023585 0.06357 0.570629 0.042 Uiso 1 1 calc R U . . .
H5B H 0.048352 0.003319 0.603214 0.042 Uiso 1 1 calc R U . . .
C6 C -0.0473(2) 0.1806(4) 0.7197(3) 0.0410(11) Uani 1 1 d . . . . .
H6A H -0.085407 0.168123 0.760127 0.049 Uiso 1 1 calc R U . . .
H6B H -0.070989 0.217602 0.674124 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0177(2) 0.0653(4) 0.6928(3) 0.0368(10) Uani 1 1 d . . . . .
C8 C -0.0828(3) -0.0170(4) 0.6902(3) 0.0502(13) Uani 1 1 d . . . . .
H8A H -0.123771 0.017967 0.662188 0.075 Uiso 1 1 calc R U . . .
H8B H -0.097846 -0.035506 0.744007 0.075 Uiso 1 1 calc R U . . .
H8C H -0.068068 -0.085722 0.662693 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1764(3) 0.0399(4) 0.8364(3) 0.0371(10) Uani 1 1 d . . . . .
C12 C 0.1426(3) -0.0024(5) 0.9025(3) 0.0532(13) Uani 1 1 d . . . . .
H12 H 0.091883 -0.019971 0.900705 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1813(4) -0.0196(5) 0.9717(3) 0.0624(16) Uani 1 1 d . . . . .
H13 H 0.156968 -0.048696 1.016673 0.075 Uiso 1 1 calc R U . . .
C14 C 0.2539(4) 0.0047(4) 0.9754(3) 0.0581(15) Uani 1 1 d . . . . .
H14 H 0.28004 -0.00497 1.023307 0.07 Uiso 1 1 calc R U . . .
C15 C 0.2886(3) 0.0431(5) 0.9101(4) 0.0672(18) Uani 1 1 d . . . . .
H15 H 0.339788 0.057197 0.912002 0.081 Uiso 1 1 calc R U . . .
C16 C 0.2508(3) 0.0622(5) 0.8406(4) 0.0586(15) Uani 1 1 d . . . . .
H16 H 0.275849 0.090613 0.795878 0.07 Uiso 1 1 calc R U . . .
C21 C 0.1751(2) -0.0466(4) 0.6854(3) 0.0390(10) Uani 1 1 d . . . . .
C22 C 0.1705(3) -0.1560(4) 0.7146(3) 0.0509(12) Uani 1 1 d . . . . .
H22 H 0.145406 -0.169614 0.762602 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2020(4) -0.2445(4) 0.6745(4) 0.0591(15) Uani 1 1 d . . . . .
H23 H 0.198602 -0.318475 0.695162 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2385(3) -0.2257(5) 0.6044(4) 0.0614(17) Uani 1 1 d . . . . .
H24 H 0.260348 -0.286661 0.577074 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2431(3) -0.1204(5) 0.5747(4) 0.0557(14) Uani 1 1 d . . . . .
H25 H 0.267606 -0.108081 0.526085 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2120(3) -0.0294(4) 0.6149(3) 0.0432(11) Uani 1 1 d . . . . .
H26 H 0.216122 0.044224 0.593962 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1204(2) 0.1575(4) 0.4983(3) 0.0359(10) Uani 1 1 d . . . . .
C32 C 0.1170(3) 0.0530(4) 0.4626(3) 0.0438(11) Uani 1 1 d . . . . .
H32 H 0.086046 -0.003387 0.483869 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1583(3) 0.0302(4) 0.3962(3) 0.0485(12) Uani 1 1 d . . . . .
H33 H 0.157083 -0.042758 0.373628 0.058 Uiso 1 1 calc R U . . .
C34 C 0.2012(3) 0.1121(5) 0.3627(3) 0.0497(13) Uani 1 1 d . . . . .
H34 H 0.228973 0.096188 0.31681 0.06 Uiso 1 1 calc R U . . .
C35 C 0.2036(3) 0.2171(5) 0.3959(3) 0.0510(13) Uani 1 1 d . . . . .
H35 H 0.232186 0.274449 0.372148 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1647(3) 0.2395(4) 0.4637(3) 0.0485(13) Uani 1 1 d . . . . .
H36 H 0.167963 0.311687 0.487226 0.058 Uiso 1 1 calc R U . . .
C41 C 0.0022(2) 0.2908(4) 0.5413(3) 0.0380(10) Uani 1 1 d D . . . .
C42A C -0.0670(5) 0.2577(10) 0.5231(8) 0.052(3) Uani 0.493(13) 1 d D U P A 1
H42A H -0.082701 0.183133 0.533565 0.062 Uiso 0.493(13) 1 calc R U P A 1
C43A C -0.1137(6) 0.3338(11) 0.4893(9) 0.055(3) Uani 0.493(13) 1 d D U P A 1
H43A H -0.162528 0.31244 0.477313 0.066 Uiso 0.493(13) 1 calc R U P A 1
C44A C -0.0902(10) 0.4406(14) 0.4727(16) 0.053(4) Uani 0.493(13) 1 d D U P A 1
H44A H -0.122793 0.493102 0.449322 0.064 Uiso 0.493(13) 1 calc R U P A 1
C45A C -0.0206(7) 0.4713(9) 0.4898(8) 0.053(3) Uani 0.493(13) 1 d D U P A 1
H45A H -0.004242 0.544738 0.476998 0.064 Uiso 0.493(13) 1 calc R U P A 1
C46A C 0.0266(7) 0.3976(7) 0.5254(7) 0.045(3) Uani 0.493(13) 1 d D U P A 1
H46A H 0.074938 0.41977 0.538708 0.054 Uiso 0.493(13) 1 calc R U P A 1
C42B C -0.0438(6) 0.2475(9) 0.4820(7) 0.052(3) Uani 0.507(13) 1 d D U P A 2
H42B H -0.036347 0.172078 0.465737 0.062 Uiso 0.507(13) 1 calc R U P A 2
C43B C -0.0996(7) 0.3080(10) 0.4457(9) 0.058(3) Uani 0.507(13) 1 d D U P A 2
H43B H -0.129019 0.274325 0.406149 0.069 Uiso 0.507(13) 1 calc R U P A 2
C44B C -0.1115(10) 0.4186(13) 0.4684(15) 0.051(4) Uani 0.507(13) 1 d D U P A 2
H44B H -0.149907 0.461143 0.445436 0.061 Uiso 0.507(13) 1 calc R U P A 2
C45B C -0.0672(8) 0.4651(9) 0.5240(8) 0.056(3) Uani 0.507(13) 1 d D U P A 2
H45B H -0.074074 0.541206 0.538968 0.068 Uiso 0.507(13) 1 calc R U P A 2
C46B C -0.0118(7) 0.4020(7) 0.5594(7) 0.045(3) Uani 0.507(13) 1 d D U P A 2
H46B H 0.01786 0.437345 0.59806 0.054 Uiso 0.507(13) 1 calc R U P A 2
C51 C -0.0189(3) 0.4174(4) 0.7543(3) 0.0382(10) Uani 1 1 d . . . . .
C52 C -0.0812(3) 0.4435(5) 0.7162(5) 0.088(3) Uani 1 1 d . . . . .
H52 H -0.107501 0.386159 0.689616 0.105 Uiso 1 1 calc R U . . .
C53 C -0.1076(4) 0.5521(6) 0.7150(7) 0.121(4) Uani 1 1 d . . . . .
H53 H -0.151536 0.56782 0.687279 0.145 Uiso 1 1 calc R U . . .
C54 C -0.0729(4) 0.6360(5) 0.7520(5) 0.078(2) Uani 1 1 d . . . . .
H54 H -0.092176 0.710041 0.751367 0.094 Uiso 1 1 calc R U . . .
C55 C -0.0092(5) 0.6127(5) 0.7905(4) 0.090(3) Uani 1 1 d . . . . .
H55 H 0.016465 0.67099 0.816878 0.108 Uiso 1 1 calc R U . . .
C56 C 0.0180(4) 0.5039(5) 0.7912(4) 0.077(2) Uani 1 1 d . . . . .
H56 H 0.062843 0.488695 0.817525 0.093 Uiso 1 1 calc R U . . .
C61 C 0.0095(3) 0.2549(3) 0.8675(3) 0.0354(10) Uani 1 1 d . . . . .
C62 C 0.0667(3) 0.2404(4) 0.9203(3) 0.0438(11) Uani 1 1 d . . . . .
H62 H 0.115519 0.237881 0.901133 0.053 Uiso 1 1 calc R U . . .
C63 C 0.0541(3) 0.2294(4) 1.0003(3) 0.0526(13) Uani 1 1 d . . . . .
H63 H 0.094145 0.217402 1.035064 0.063 Uiso 1 1 calc R U . . .
C64 C -0.0150(4) 0.2357(5) 1.0297(3) 0.0558(14) Uani 1 1 d . . . . .
H64 H -0.023307 0.230552 1.084762 0.067 Uiso 1 1 calc R U . . .
C65 C -0.0730(3) 0.2496(5) 0.9786(3) 0.0562(14) Uani 1 1 d . . . . .
H65 H -0.121488 0.252835 0.99865 0.067 Uiso 1 1 calc R U . . .
C66 C -0.0609(3) 0.2588(4) 0.8981(3) 0.0447(11) Uani 1 1 d . . . . .
H66 H -0.101341 0.267932 0.863527 0.054 Uiso 1 1 calc R U . . .
O1 O 0.2186(6) 0.3402(10) 0.8373(5) 0.077(3) Uani 0.7 1 d D . P . .
O2 O 0.1427(6) 0.4954(5) 0.6508(6) 0.081(3) Uani 0.82 1 d D . P . .
O3 O 0.2794(6) 0.2333(13) 0.6195(9) 0.075(5) Uani 0.48 1 d D . P . .
P1 P 0.13252(6) 0.06937(9) 0.74166(7) 0.0342(2) Uani 1 1 d . . . . .
P2 P 0.07020(6) 0.19688(9) 0.58782(7) 0.0326(2) Uani 1 1 d . . . . .
P3 P 0.02242(6) 0.27711(9) 0.76048(7) 0.0332(2) Uani 1 1 d . . . . .
Mn1 Mn 0.13405(4) 0.25548(5) 0.69924(5) 0.03525(17) Uani 1 1 d D . . . .
Br1A Br 0.26035(10) 0.25271(14) 0.64303(11) 0.0499(4) Uani 0.52 1 d . . P . .
Br1B Br 0.2156(2) 0.3354(3) 0.80438(18) 0.0504(6) Uani 0.3 1 d . . P . .
Br1C Br 0.1536(4) 0.4538(4) 0.6616(3) 0.0569(12) Uani 0.18 1 d . . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 Br1B 0.778(8) . ?
C1 O1 1.176(8) . ?
C1 Mn1 1.812(8) . ?
C2 Br1C 0.717(7) . ?
C2 O2 1.174(7) . ?
C2 Mn1 1.807(7) . ?
C3 Br1A 0.761(10) . ?
C3 O3 1.178(8) . ?
C3 Mn1 1.823(9) . ?
C4 C7 1.554(7) . ?
C4 P1 1.848(4) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C7 1.540(6) . ?
C5 P2 1.846(4) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.545(6) . ?
C6 P3 1.850(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.541(5) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C11 C12 1.378(7) . ?
C11 C16 1.386(7) . ?
C11 P1 1.831(5) . ?
C12 C13 1.387(8) . ?
C12 H12 0.95 . ?
C13 C14 1.359(9) . ?
C13 H13 0.95 . ?
C14 C15 1.358(9) . ?
C14 H14 0.95 . ?
C15 C16 1.386(8) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C26 1.389(7) . ?
C21 C22 1.396(6) . ?
C21 P1 1.851(4) . ?
C22 C23 1.381(7) . ?
C22 H22 0.95 . ?
C23 C24 1.383(9) . ?
C23 H23 0.95 . ?
C24 C25 1.355(9) . ?
C24 H24 0.95 . ?
C25 C26 1.402(7) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C32 1.385(6) . ?
C31 C36 1.398(6) . ?
C31 P2 1.837(5) . ?
C32 C33 1.384(7) . ?
C32 H32 0.95 . ?
C33 C34 1.374(7) . ?
C33 H33 0.95 . ?
C34 C35 1.372(8) . ?
C34 H34 0.95 . ?
C35 C36 1.380(7) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C42A 1.360(9) . ?
C41 C46A 1.375(8) . ?
C41 C46B 1.384(8) . ?
C41 C42B 1.409(9) . ?
C41 P2 1.849(5) . ?
C42A C43A 1.370(10) . ?
C42A H42A 0.95 . ?
C43A C44A 1.372(11) . ?
C43A H43A 0.95 . ?
C44A C45A 1.36(2) . ?
C44A H44A 0.95 . ?
C45A C46A 1.370(10) . ?
C45A H45A 0.95 . ?
C46A H46A 0.95 . ?
C42B C43B 1.391(10) . ?
C42B H42B 0.95 . ?
C43B C44B 1.389(11) . ?
C43B H43B 0.95 . ?
C44B C45B 1.36(2) . ?
C44B H44B 0.95 . ?
C45B C46B 1.396(10) . ?
C45B H45B 0.95 . ?
C46B H46B 0.95 . ?
C51 C52 1.345(8) . ?
C51 C56 1.382(7) . ?
C51 P3 1.836(4) . ?
C52 C53 1.381(9) . ?
C52 H52 0.95 . ?
C53 C54 1.339(11) . ?
C53 H53 0.95 . ?
C54 C55 1.362(10) . ?
C54 H54 0.95 . ?
C55 C56 1.389(8) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C66 1.387(7) . ?
C61 C62 1.389(7) . ?
C61 P3 1.852(5) . ?
C62 C63 1.385(7) . ?
C62 H62 0.95 . ?
C63 C64 1.360(8) . ?
C63 H63 0.95 . ?
C64 C65 1.378(8) . ?
C64 H64 0.95 . ?
C65 C66 1.390(7) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
O1 Br1B 0.564(8) . ?
O2 Br1C 0.565(7) . ?
O3 Br1A 0.578(9) . ?
P1 Mn1 2.3310(13) . ?
P2 Mn1 2.3301(14) . ?
P3 Mn1 2.3040(13) . ?
Mn1 Br1C 2.472(5) . ?
Mn1 Br1A 2.4974(19) . ?
Mn1 Br1B 2.513(3) . ?

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
Br1B C1 O1 24.1(7) . . ?
Br1B C1 Mn1 149.4(9) . . ?
O1 C1 Mn1 173.5(9) . . ?
Br1C C2 O2 20.8(9) . . ?
Br1C C2 Mn1 154.2(10) . . ?
O2 C2 Mn1 174.7(8) . . ?
Br1A C3 O3 24.5(9) . . ?
Br1A C3 Mn1 147.4(12) . . ?
O3 C3 Mn1 171.8(12) . . ?
C7 C4 P1 114.7(3) . . ?
C7 C4 H4A 108.6 . . ?
P1 C4 H4A 108.6 . . ?
C7 C4 H4B 108.6 . . ?
P1 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C7 C5 P2 115.4(3) . . ?
C7 C5 H5A 108.4 . . ?
P2 C5 H5A 108.4 . . ?
C7 C5 H5B 108.4 . . ?
P2 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 P3 115.0(3) . . ?
C7 C6 H6A 108.5 . . ?
P3 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
P3 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C5 C7 C8 107.9(4) . . ?
C5 C7 C6 112.4(4) . . ?
C8 C7 C6 107.7(4) . . ?
C5 C7 C4 110.9(4) . . ?
C8 C7 C4 106.9(4) . . ?
C6 C7 C4 110.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C16 117.9(5) . . ?
C12 C11 P1 126.1(4) . . ?
C16 C11 P1 116.0(4) . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 P1 122.6(4) . . ?
C22 C21 P1 119.2(4) . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.2(5) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C31 C36 118.0(4) . . ?
C32 C31 P2 124.7(4) . . ?
C36 C31 P2 117.2(4) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.9(5) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42A C41 C46A 121.6(7) . . ?
C46B C41 C42B 113.5(7) . . ?
C42A C41 P2 123.1(5) . . ?
C46A C41 P2 115.2(5) . . ?
C46B C41 P2 127.4(5) . . ?
C42B C41 P2 119.1(5) . . ?
C41 C42A C43A 118.8(10) . . ?
C41 C42A H42A 120.6 . . ?
C43A C42A H42A 120.6 . . ?
C42A C43A C44A 120.3(12) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
C45A C44A C43A 119.9(15) . . ?
C45A C44A H44A 120 . . ?
C43A C44A H44A 120 . . ?
C44A C45A C46A 120.8(12) . . ?
C44A C45A H45A 119.6 . . ?
C46A C45A H45A 119.6 . . ?
C45A C46A C41 118.4(9) . . ?
C45A C46A H46A 120.8 . . ?
C41 C46A H46A 120.8 . . ?
C43B C42B C41 124.3(9) . . ?
C43B C42B H42B 117.8 . . ?
C41 C42B H42B 117.8 . . ?
C44B C43B C42B 118.9(13) . . ?
C44B C43B H43B 120.6 . . ?
C42B C43B H43B 120.6 . . ?
C45B C44B C43B 119.0(15) . . ?
C45B C44B H44B 120.5 . . ?
C43B C44B H44B 120.5 . . ?
C44B C45B C46B 120.7(11) . . ?
C44B C45B H45B 119.7 . . ?
C46B C45B H45B 119.7 . . ?
C41 C46B C45B 123.6(9) . . ?
C41 C46B H46B 118.2 . . ?
C45B C46B H46B 118.2 . . ?
C52 C51 C56 117.3(5) . . ?
C52 C51 P3 125.9(4) . . ?
C56 C51 P3 116.9(4) . . ?
C51 C52 C53 121.3(7) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 121.8(7) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 118.5(6) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C54 C55 C56 120.0(7) . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C51 C56 C55 121.1(6) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C66 C61 C62 117.4(4) . . ?
C66 C61 P3 118.8(4) . . ?
C62 C61 P3 123.7(4) . . ?
C63 C62 C61 121.4(5) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.4(5) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 120.4(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.9(5) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
Br1B O1 C1 34.3(10) . . ?
Br1C O2 C2 26.8(13) . . ?
Br1A O3 C3 33.0(11) . . ?
C11 P1 C4 104.5(2) . . ?
C11 P1 C21 97.2(2) . . ?
C4 P1 C21 101.7(2) . . ?
C11 P1 Mn1 116.66(14) . . ?
C4 P1 Mn1 111.14(15) . . ?
C21 P1 Mn1 123.04(16) . . ?
C31 P2 C5 103.0(2) . . ?
C31 P2 C41 97.8(2) . . ?
C5 P2 C41 103.0(2) . . ?
C31 P2 Mn1 119.94(15) . . ?
C5 P2 Mn1 110.38(15) . . ?
C41 P2 Mn1 120.17(14) . . ?
C51 P3 C6 105.1(2) . . ?
C51 P3 C61 97.7(2) . . ?
C6 P3 C61 101.0(2) . . ?
C51 P3 Mn1 116.11(15) . . ?
C6 P3 Mn1 111.75(15) . . ?
C61 P3 Mn1 122.70(16) . . ?
C2 Mn1 C1 86.0(4) . . ?
C2 Mn1 C3 87.0(5) . . ?
C1 Mn1 C3 90.8(5) . . ?
C2 Mn1 P3 92.8(2) . . ?
C1 Mn1 P3 91.9(3) . . ?
C3 Mn1 P3 177.3(4) . . ?
C2 Mn1 P2 93.3(2) . . ?
C1 Mn1 P2 179.0(3) . . ?
C3 Mn1 P2 89.8(4) . . ?
P3 Mn1 P2 87.53(4) . . ?
C2 Mn1 P1 179.0(2) . . ?
C1 Mn1 P1 93.1(3) . . ?
C3 Mn1 P1 92.8(4) . . ?
P3 Mn1 P1 87.49(5) . . ?
P2 Mn1 P1 87.72(5) . . ?
C2 Mn1 Br1C 7.2(3) . . ?
C1 Mn1 Br1C 80.8(3) . . ?
C3 Mn1 Br1C 82.1(4) . . ?
P3 Mn1 Br1C 97.90(15) . . ?
P2 Mn1 Br1C 98.53(16) . . ?
P1 Mn1 Br1C 171.88(17) . . ?
C2 Mn1 Br1A 82.9(2) . . ?
C1 Mn1 Br1A 82.0(3) . . ?
C3 Mn1 Br1A 9.5(4) . . ?
P3 Mn1 Br1A 172.75(6) . . ?
P2 Mn1 Br1A 98.52(6) . . ?
P1 Mn1 Br1A 96.70(5) . . ?
Br1C Mn1 Br1A 77.32(15) . . ?
C2 Mn1 Br1B 80.5(2) . . ?
C1 Mn1 Br1B 9.1(3) . . ?
C3 Mn1 Br1B 83.3(4) . . ?
P3 Mn1 Br1B 99.32(9) . . ?
P2 Mn1 Br1B 170.91(9) . . ?
P1 Mn1 Br1B 98.48(9) . . ?
Br1C Mn1 Br1B 74.72(18) . . ?
Br1A Mn1 Br1B 74.25(9) . . ?
O3 Br1A C3 122.5(18) . . ?
O3 Br1A Mn1 145.7(16) . . ?
C3 Br1A Mn1 23.2(9) . . ?
O1 Br1B C1 121.6(17) . . ?
O1 Br1B Mn1 143.1(15) . . ?
C1 Br1B Mn1 21.5(6) . . ?
O2 Br1C C2 132(2) . . ?
O2 Br1C Mn1 150.8(18) . . ?
C2 Br1C Mn1 18.5(7) . . ?

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
P2 C5 C7 C8 157.8(3) . . . . ?
P2 C5 C7 C6 39.2(5) . . . . ?
P2 C5 C7 C4 -85.4(4) . . . . ?
P3 C6 C7 C5 -82.0(4) . . . . ?
P3 C6 C7 C8 159.4(4) . . . . ?
P3 C6 C7 C4 42.8(5) . . . . ?
P1 C4 C7 C5 41.2(4) . . . . ?
P1 C4 C7 C8 158.5(3) . . . . ?
P1 C4 C7 C6 -84.4(4) . . . . ?
C16 C11 C12 C13 1.4(8) . . . . ?
P1 C11 C12 C13 -178.9(4) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C12 C13 C14 C15 -1.9(9) . . . . ?
C13 C14 C15 C16 2.7(9) . . . . ?
C14 C15 C16 C11 -1.4(10) . . . . ?
C12 C11 C16 C15 -0.7(8) . . . . ?
P1 C11 C16 C15 179.6(5) . . . . ?
C26 C21 C22 C23 0.2(8) . . . . ?
P1 C21 C22 C23 -179.6(4) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C23 C24 C25 C26 0.9(9) . . . . ?
C22 C21 C26 C25 0.4(7) . . . . ?
P1 C21 C26 C25 -179.9(4) . . . . ?
C24 C25 C26 C21 -0.9(8) . . . . ?
C36 C31 C32 C33 2.1(8) . . . . ?
P2 C31 C32 C33 -178.3(4) . . . . ?
C31 C32 C33 C34 -2.6(8) . . . . ?
C32 C33 C34 C35 0.7(8) . . . . ?
C33 C34 C35 C36 1.6(9) . . . . ?
C34 C35 C36 C31 -2.1(9) . . . . ?
C32 C31 C36 C35 0.2(8) . . . . ?
P2 C31 C36 C35 -179.4(4) . . . . ?
C46A C41 C42A C43A -1.1(14) . . . . ?
P2 C41 C42A C43A 179.4(8) . . . . ?
C41 C42A C43A C44A 1(2) . . . . ?
C42A C43A C44A C45A 0(3) . . . . ?
C43A C44A C45A C46A -2(3) . . . . ?
C44A C45A C46A C41 2(2) . . . . ?
C42A C41 C46A C45A -0.4(15) . . . . ?
P2 C41 C46A C45A 179.1(9) . . . . ?
C46B C41 C42B C43B -1.5(13) . . . . ?
P2 C41 C42B C43B 176.4(8) . . . . ?
C41 C42B C43B C44B 0.2(18) . . . . ?
C42B C43B C44B C45B 1(3) . . . . ?
C43B C44B C45B C46B -2(3) . . . . ?
C42B C41 C46B C45B 1.4(14) . . . . ?
P2 C41 C46B C45B -176.3(9) . . . . ?
C44B C45B C46B C41 0(2) . . . . ?
C56 C51 C52 C53 -0.9(12) . . . . ?
P3 C51 C52 C53 -179.9(7) . . . . ?
C51 C52 C53 C54 -0.4(16) . . . . ?
C52 C53 C54 C55 1.1(15) . . . . ?
C53 C54 C55 C56 -0.4(13) . . . . ?
C52 C51 C56 C55 1.6(11) . . . . ?
P3 C51 C56 C55 -179.4(6) . . . . ?
C54 C55 C56 C51 -1.0(12) . . . . ?
C66 C61 C62 C63 0.4(7) . . . . ?
P3 C61 C62 C63 176.9(4) . . . . ?
C61 C62 C63 C64 -1.8(8) . . . . ?
C62 C63 C64 C65 2.0(8) . . . . ?
C63 C64 C65 C66 -1.0(9) . . . . ?
C62 C61 C66 C65 0.6(7) . . . . ?
P3 C61 C66 C65 -176.0(4) . . . . ?
C64 C65 C66 C61 -0.4(8) . . . . ?
C12 C11 P1 C4 -5.0(5) . . . . ?
C16 C11 P1 C4 174.7(4) . . . . ?
C12 C11 P1 C21 -109.1(5) . . . . ?
C16 C11 P1 C21 70.6(4) . . . . ?
C12 C11 P1 Mn1 118.1(4) . . . . ?
C16 C11 P1 Mn1 -62.2(4) . . . . ?
C7 C4 P1 C11 161.7(3) . . . . ?
C7 C4 P1 C21 -97.6(4) . . . . ?
C7 C4 P1 Mn1 35.0(4) . . . . ?
C26 C21 P1 C11 -127.2(4) . . . . ?
C22 C21 P1 C11 52.6(4) . . . . ?
C26 C21 P1 C4 126.3(4) . . . . ?
C22 C21 P1 C4 -53.9(4) . . . . ?
C26 C21 P1 Mn1 1.3(5) . . . . ?
C22 C21 P1 Mn1 -178.9(3) . . . . ?
C32 C31 P2 C5 -2.5(5) . . . . ?
C36 C31 P2 C5 177.1(4) . . . . ?
C32 C31 P2 C41 -107.8(5) . . . . ?
C36 C31 P2 C41 71.8(4) . . . . ?
C32 C31 P2 Mn1 120.6(4) . . . . ?
C36 C31 P2 Mn1 -59.9(4) . . . . ?
C7 C5 P2 C31 165.8(3) . . . . ?
C7 C5 P2 C41 -92.9(4) . . . . ?
C7 C5 P2 Mn1 36.6(4) . . . . ?
C42A C41 P2 C31 98.9(8) . . . . ?
C46A C41 P2 C31 -80.7(7) . . . . ?
C46B C41 P2 C31 -123.9(8) . . . . ?
C42B C41 P2 C31 58.5(7) . . . . ?
C42A C41 P2 C5 -6.5(8) . . . . ?
C46A C41 P2 C5 174.0(7) . . . . ?
C46B C41 P2 C5 130.7(8) . . . . ?
C42B C41 P2 C5 -46.8(7) . . . . ?
C42A C41 P2 Mn1 -129.7(8) . . . . ?
C46A C41 P2 Mn1 50.8(7) . . . . ?
C46B C41 P2 Mn1 7.6(8) . . . . ?
C42B C41 P2 Mn1 -170.0(7) . . . . ?
C52 C51 P3 C6 -9.7(6) . . . . ?
C56 C51 P3 C6 171.3(5) . . . . ?
C52 C51 P3 C61 -113.4(6) . . . . ?
C56 C51 P3 C61 67.6(5) . . . . ?
C52 C51 P3 Mn1 114.3(6) . . . . ?
C56 C51 P3 Mn1 -64.6(5) . . . . ?
C7 C6 P3 C51 160.6(3) . . . . ?
C7 C6 P3 C61 -98.2(4) . . . . ?
C7 C6 P3 Mn1 33.9(4) . . . . ?
C66 C61 P3 C51 58.5(4) . . . . ?
C62 C61 P3 C51 -117.9(4) . . . . ?
C66 C61 P3 C6 -48.6(4) . . . . ?
C62 C61 P3 C6 135.0(4) . . . . ?
C66 C61 P3 Mn1 -173.7(3) . . . . ?
C62 C61 P3 Mn1 9.9(5) . . . . ?
Br1C C2 Mn1 C1 44(2) . . . . ?
Br1C C2 Mn1 C3 -47(2) . . . . ?
Br1C C2 Mn1 P3 135(2) . . . . ?
Br1C C2 Mn1 P2 -137(2) . . . . ?
Br1C C2 Mn1 Br1A -39(2) . . . . ?
Br1C C2 Mn1 Br1B 36(2) . . . . ?
Br1B C1 Mn1 C2 -52.7(19) . . . . ?
Br1B C1 Mn1 C3 34.2(19) . . . . ?
Br1B C1 Mn1 P3 -145.3(19) . . . . ?
Br1B C1 Mn1 P1 127.1(19) . . . . ?
Br1B C1 Mn1 Br1C -47.6(18) . . . . ?
Br1B C1 Mn1 Br1A 30.8(18) . . . . ?
Br1A C3 Mn1 C2 65(3) . . . . ?
Br1A C3 Mn1 C1 -21(3) . . . . ?
Br1A C3 Mn1 P2 158(3) . . . . ?
Br1A C3 Mn1 P1 -114(3) . . . . ?
Br1A C3 Mn1 Br1C 59(3) . . . . ?
Br1A C3 Mn1 Br1B -16(3) . . . . ?
C3 O3 Br1A Mn1 2(2) . . . . ?
Mn1 C3 Br1A O3 178(3) . . . . ?
O3 C3 Br1A Mn1 -178(3) . . . . ?
C1 O1 Br1B Mn1 1.4(14) . . . . ?
Mn1 C1 Br1B O1 178(2) . . . . ?
O1 C1 Br1B Mn1 -178(2) . . . . ?
C2 O2 Br1C Mn1 -3.0(15) . . . . ?
Mn1 C2 Br1C O2 -175(2) . . . . ?
O2 C2 Br1C Mn1 175(2) . . . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
