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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_3a
_database_code_depnum_ccdc_archive 'CCDC 2083796'
loop_
_audit_author_name
_audit_author_address
'Michael Woerle'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H37 Br Mn N O3 P2'
_chemical_formula_sum            'C39 H37 Br Mn N O3 P2'
_chemical_formula_weight         764.48
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.5751(3)
_cell_length_b                   29.5477(10)
_cell_length_c                   12.0766(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.7480(10)
_cell_angle_gamma                90
_cell_volume                     3573.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      80.481
_cell_measurement_theta_min      2.991
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    5.460
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1351 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7261.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            53870
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         81.164
_diffrn_reflns_theta_min         2.991
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'double mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                14769
_reflns_number_total             14930
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         14930
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.026
_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)+(0.0392P)²+16.1659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          
;
Both molecules show 
mixed occupancy with 6.6 and 3.9 percent 
bromde on one carbonyl position, respectively.
Interestingly, in the molecule with Mn1
this mixed occupancy occurs at the 
cis-position relative to N1, while in the 
molecule Mn2, the mixed occupied 
position is the one trans to N2.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 Mn2-C78A \\sim Mn2-C77
 with sigma of 0.01
 Mn1-C38 \\sim Mn1-C38A
 with sigma of 0.01
 O1-C38 \\sim O1A-C38A
 with sigma of 0.01
 O4-C77 \\sim O5A-C78A
 with sigma of 0.01
 Mn1-O1 \\sim Mn1-O1A
 with sigma of 0.02
3. Others
 Sof(Br2A)=Sof(O5A)=Sof(C78A)=1-FVAR(1)
 Sof(Br2)=Sof(O5)=Sof(C78)=FVAR(1)
 Sof(Br1A)=Sof(O1A)=Sof(C38A)=1-FVAR(2)
 Sof(Br1)=Sof(O1)=Sof(C38)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 N1(H1), C20(H20), C21(H21), N2(H2A), C59(H59), C60(H60)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C58(H58A,H58B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C66(H66),
 C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75),
  C76(H76)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.17959(7) 0.35524(3) 0.91333(6) 0.0214(3) Uani 0.918(4) 1 d . . P A 1
Br1A Br 0.670(2) 0.3833(6) 0.7347(16) 0.041(5) Uiso 0.082(4) 1 d . . P A 2
Mn1 Mn 0.93029(10) 0.36861(4) 0.82522(9) 0.0165(2) Uani 1 1 d D . . . .
P1 P 0.95374(16) 0.37016(6) 0.64171(14) 0.0177(3) Uani 1 1 d . . . . .
P2 P 0.91228(16) 0.36906(6) 1.00399(14) 0.0178(3) Uani 1 1 d . . . . .
O1 O 0.6385(7) 0.3707(4) 0.7281(7) 0.0345(18) Uani 0.918(4) 1 d D . P A 1
O1A O 1.197(5) 0.332(4) 0.861(11) 0.07(3) Uiso 0.082(4) 1 d D . P A 2
O2 O 0.9521(6) 0.46795(18) 0.8291(5) 0.0308(12) Uani 1 1 d . . . . .
O3 O 0.8966(5) 0.31916(17) 1.0536(4) 0.0230(10) Uani 1 1 d . . . . .
N1 N 0.9308(6) 0.2955(2) 0.8173(5) 0.0217(12) Uani 1 1 d . . . . .
H1 H 1.021822 0.289238 0.812573 0.026 Uiso 1 1 calc R U . . .
C1 C 0.8131(7) 0.3932(2) 0.5206(6) 0.0230(14) Uani 1 1 d . . . . .
C2 C 0.7858(7) 0.3789(3) 0.4059(6) 0.0249(15) Uani 1 1 d . . . . .
H2 H 0.836992 0.355142 0.388621 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6843(8) 0.3989(3) 0.3157(7) 0.0317(17) Uani 1 1 d . . . . .
H3 H 0.667616 0.389155 0.237303 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6079(8) 0.4329(3) 0.3400(7) 0.0343(19) Uani 1 1 d . . . . .
H4 H 0.538010 0.446353 0.278606 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6330(9) 0.4473(3) 0.4540(8) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.579470 0.470418 0.470861 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7362(8) 0.4282(3) 0.5438(7) 0.0337(18) Uani 1 1 d . . . . .
H6 H 0.754707 0.438887 0.621532 0.040 Uiso 1 1 calc R U . . .
C7 C 1.0925(7) 0.4047(2) 0.6315(6) 0.0194(13) Uani 1 1 d . . . . .
C8 C 1.0714(8) 0.4502(3) 0.5984(7) 0.0287(16) Uani 1 1 d . . . . .
H8 H 0.983257 0.462093 0.574176 0.034 Uiso 1 1 calc R U . . .
C9 C 1.1778(9) 0.4781(3) 0.6006(8) 0.0361(19) Uani 1 1 d . . . . .
H9 H 1.162395 0.508993 0.578838 0.043 Uiso 1 1 calc R U . . .
C10 C 1.3061(9) 0.4609(3) 0.6345(8) 0.039(2) Uani 1 1 d . . . . .
H10 H 1.378677 0.479840 0.634826 0.046 Uiso 1 1 calc R U . . .
C11 C 1.3288(8) 0.4162(3) 0.6678(7) 0.0322(17) Uani 1 1 d . . . . .
H11 H 1.417320 0.404587 0.691306 0.039 Uiso 1 1 calc R U . . .
C12 C 1.2233(7) 0.3877(3) 0.6675(6) 0.0238(14) Uani 1 1 d . . . . .
H12 H 1.239905 0.357038 0.691429 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9780(7) 0.3146(2) 0.5830(6) 0.0196(13) Uani 1 1 d . . . . .
C14 C 1.0485(7) 0.3099(2) 0.5036(6) 0.0226(14) Uani 1 1 d . . . . .
H14 H 1.093819 0.335295 0.486059 0.027 Uiso 1 1 calc R U . . .
C15 C 1.0530(7) 0.2687(3) 0.4504(6) 0.0249(14) Uani 1 1 d . . . . .
H15 H 1.100121 0.266057 0.395683 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9887(8) 0.2313(3) 0.4768(7) 0.0286(16) Uani 1 1 d . . . . .
H16 H 0.989728 0.203224 0.438805 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9225(8) 0.2350(3) 0.5594(6) 0.0273(15) Uani 1 1 d . . . . .
H17 H 0.881466 0.209103 0.579588 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9161(7) 0.2767(2) 0.6127(6) 0.0201(13) Uani 1 1 d . . . . .
C19 C 0.8426(7) 0.2784(2) 0.7006(6) 0.0227(14) Uani 1 1 d . . . . .
H19A H 0.809978 0.247702 0.710275 0.027 Uiso 1 1 calc R U . . .
H19B H 0.763995 0.298495 0.671096 0.027 Uiso 1 1 calc R U . . .
C20 C 0.9245(7) 0.2631(2) 0.9114(6) 0.0211(13) Uani 1 1 d . . . . .
H20 H 0.829346 0.253960 0.896035 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9779(7) 0.2827(2) 1.0351(6) 0.0225(14) Uani 1 1 d . . . . .
H21 H 1.071898 0.293294 1.051095 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9728(10) 0.2468(3) 1.1252(7) 0.0345(18) Uani 1 1 d . . . . .
H22A H 1.008556 0.259888 1.204611 0.041 Uiso 1 1 calc R U . . .
H22B H 0.878650 0.238170 1.112095 0.041 Uiso 1 1 calc R U . . .
C23 C 1.0528(11) 0.2044(3) 1.1185(8) 0.042(2) Uani 1 1 d . . . . .
H23A H 1.148618 0.212134 1.138650 0.050 Uiso 1 1 calc R U . . .
H23B H 1.043079 0.181613 1.175340 0.050 Uiso 1 1 calc R U . . .
C24 C 1.0022(11) 0.1849(3) 0.9954(8) 0.040(2) Uani 1 1 d . . . . .
H24A H 0.909457 0.174009 0.978919 0.048 Uiso 1 1 calc R U . . .
H24B H 1.058369 0.158803 0.989549 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0061(9) 0.2206(3) 0.9053(7) 0.0300(16) Uani 1 1 d . . . . .
H25A H 0.970634 0.207315 0.826055 0.036 Uiso 1 1 calc R U . . .
H25B H 1.100011 0.229476 0.918178 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0381(7) 0.3972(2) 1.1263(6) 0.0194(13) Uani 1 1 d . . . . .
C27 C 1.1251(7) 0.4295(3) 1.1066(6) 0.0237(14) Uani 1 1 d . . . . .
H27 H 1.123494 0.435905 1.029086 0.028 Uiso 1 1 calc R U . . .
C28 C 1.2139(7) 0.4522(3) 1.2005(7) 0.0253(15) Uani 1 1 d . . . . .
H28 H 1.271308 0.474730 1.186888 0.030 Uiso 1 1 calc R U . . .
C29 C 1.2188(8) 0.4422(3) 1.3130(6) 0.0281(16) Uani 1 1 d . . . . .
H29 H 1.281083 0.457240 1.377081 0.034 Uiso 1 1 calc R U . . .
C30 C 1.1330(9) 0.4102(3) 1.3329(7) 0.0361(19) Uani 1 1 d . . . . .
H30 H 1.135779 0.403656 1.410620 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0424(8) 0.3875(3) 1.2393(6) 0.0274(16) Uani 1 1 d . . . . .
H31 H 0.983923 0.365524 1.253354 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7587(7) 0.3926(2) 1.0147(6) 0.0213(13) Uani 1 1 d . . . . .
C33 C 0.7479(7) 0.4388(3) 1.0341(6) 0.0261(15) Uani 1 1 d . . . . .
H33 H 0.824579 0.457668 1.050896 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6252(8) 0.4574(3) 1.0288(7) 0.0306(16) Uani 1 1 d . . . . .
H34 H 0.618576 0.488876 1.041592 0.037 Uiso 1 1 calc R U . . .
C35 C 0.5128(8) 0.4304(3) 1.0051(7) 0.0354(19) Uani 1 1 d . . . . .
H35 H 0.429050 0.443152 1.001318 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5240(8) 0.3844(3) 0.9869(8) 0.038(2) Uani 1 1 d . . . . .
H36 H 0.447428 0.365537 0.971118 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6449(7) 0.3657(3) 0.9914(7) 0.0326(17) Uani 1 1 d . . . . .
H37 H 0.650759 0.334188 0.978502 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7551(8) 0.3703(3) 0.7673(6) 0.0228(15) Uani 0.918(4) 1 d D . P A 1
C38A C 1.088(4) 0.344(3) 0.849(9) 0.03(2) Uiso 0.082(4) 1 d D . P A 2
C39 C 0.9444(7) 0.4286(2) 0.8288(6) 0.0205(14) Uani 1 1 d . . . . .
Br2 Br 0.28322(7) 0.66217(2) 0.27602(6) 0.0194(3) Uani 0.936(4) 1 d . . P B 1
Br2A Br 0.411(3) 0.5523(12) 0.347(2) 0.058(8) Uiso 0.064(4) 1 d . . P B 2
Mn2 Mn 0.50789(10) 0.62708(3) 0.38162(9) 0.0153(2) Uani 1 1 d D . . . .
P3 P 0.54058(16) 0.61736(5) 0.20027(14) 0.0168(3) Uani 1 1 d . . . . .
P4 P 0.48222(17) 0.63546(6) 0.55714(14) 0.0175(3) Uani 1 1 d . . . . .
O4 O 0.7770(5) 0.5934(2) 0.5069(5) 0.0313(12) Uani 1 1 d D . . . .
O5 O 0.4068(6) 0.5334(2) 0.3680(6) 0.0253(13) Uani 0.936(4) 1 d . . P B 1
O5A O 0.217(3) 0.637(4) 0.303(9) 0.05(3) Uiso 0.064(4) 1 d D . P B 2
O6 O 0.5355(5) 0.68366(17) 0.6180(4) 0.0228(10) Uani 1 1 d . . . . .
N2 N 0.5750(5) 0.69721(19) 0.3811(5) 0.0172(11) Uani 1 1 d . . . . .
H2A H 0.498503 0.710841 0.318091 0.021 Uiso 1 1 calc R U . . .
C40 C 0.4225(7) 0.5835(2) 0.0844(6) 0.0207(13) Uani 1 1 d . . . . .
C41 C 0.2950(7) 0.5733(2) 0.0877(6) 0.0231(14) Uani 1 1 d . . . . .
H41 H 0.268023 0.583622 0.151145 0.028 Uiso 1 1 calc R U . . .
C42 C 0.2073(8) 0.5481(3) -0.0011(6) 0.0280(16) Uani 1 1 d . . . . .
H42 H 0.120119 0.541733 0.001195 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2460(8) 0.5322(3) -0.0928(7) 0.0289(16) Uani 1 1 d . . . . .
H43 H 0.185992 0.514598 -0.152762 0.035 Uiso 1 1 calc R U . . .
C44 C 0.3727(8) 0.5421(3) -0.0975(7) 0.0288(16) Uani 1 1 d . . . . .
H44 H 0.398976 0.531637 -0.161295 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4604(7) 0.5671(2) -0.0091(6) 0.0231(14) Uani 1 1 d . . . . .
H45 H 0.547552 0.573322 -0.011752 0.028 Uiso 1 1 calc R U . . .
C46 C 0.7009(7) 0.5892(2) 0.2123(6) 0.0208(13) Uani 1 1 d . . . . .
C47 C 0.7183(8) 0.5447(3) 0.2553(7) 0.0258(15) Uani 1 1 d . . . . .
H47 H 0.648205 0.529987 0.274396 0.031 Uiso 1 1 calc R U . . .
C48 C 0.8378(8) 0.5221(3) 0.2698(7) 0.0314(17) Uani 1 1 d . . . . .
H48 H 0.848709 0.491793 0.297636 0.038 Uiso 1 1 calc R U . . .
C49 C 0.9407(8) 0.5436(3) 0.2440(7) 0.0303(16) Uani 1 1 d . . . . .
H49 H 1.022458 0.528095 0.254872 0.036 Uiso 1 1 calc R U . . .
C50 C 0.9260(8) 0.5875(3) 0.2024(8) 0.0338(18) Uani 1 1 d . . . . .
H50 H 0.997095 0.602003 0.184421 0.041 Uiso 1 1 calc R U . . .
C51 C 0.8053(8) 0.6104(3) 0.1870(7) 0.0265(15) Uani 1 1 d . . . . .
H51 H 0.795126 0.640679 0.158991 0.032 Uiso 1 1 calc R U . . .
C52 C 0.5524(7) 0.6710(2) 0.1283(6) 0.0196(13) Uani 1 1 d . . . . .
C53 C 0.4910(9) 0.6783(3) 0.0094(7) 0.0291(16) Uani 1 1 d . . . . .
H53 H 0.438496 0.655066 -0.037833 0.035 Uiso 1 1 calc R U . . .
C54 C 0.5057(10) 0.7196(3) -0.0414(7) 0.039(2) Uani 1 1 d . . . . .
H54 H 0.461041 0.724640 -0.122260 0.047 Uiso 1 1 calc R U . . .
C55 C 0.5842(10) 0.7529(3) 0.0251(8) 0.038(2) Uani 1 1 d . . . . .
H55 H 0.597789 0.780438 -0.010137 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6438(9) 0.7463(3) 0.1441(7) 0.0287(16) Uani 1 1 d . . . . .
H56 H 0.696591 0.769777 0.190064 0.034 Uiso 1 1 calc R U . . .
C57 C 0.6280(7) 0.7060(2) 0.1977(6) 0.0210(13) Uani 1 1 d . . . . .
C58 C 0.6860(7) 0.7006(2) 0.3279(6) 0.0213(13) Uani 1 1 d . . . . .
H58A H 0.743581 0.726864 0.361572 0.026 Uiso 1 1 calc R U . . .
H58B H 0.741668 0.672928 0.346369 0.026 Uiso 1 1 calc R U . . .
C59 C 0.5960(7) 0.7315(2) 0.4774(6) 0.0191(13) Uani 1 1 d . . . . .
H59 H 0.689834 0.728436 0.531270 0.023 Uiso 1 1 calc R U . . .
C60 C 0.5014(7) 0.7245(2) 0.5491(6) 0.0214(13) Uani 1 1 d . . . . .
H60 H 0.407309 0.722407 0.495338 0.026 Uiso 1 1 calc R U . . .
C61 C 0.5122(8) 0.7619(3) 0.6386(7) 0.0277(15) Uani 1 1 d . . . . .
H61A H 0.442791 0.757196 0.676299 0.033 Uiso 1 1 calc R U . . .
H61B H 0.600392 0.759871 0.700187 0.033 Uiso 1 1 calc R U . . .
C62 C 0.4960(9) 0.8093(3) 0.5852(7) 0.0303(16) Uani 1 1 d . . . . .
H62A H 0.403978 0.813038 0.530795 0.036 Uiso 1 1 calc R U . . .
H62B H 0.510845 0.832239 0.647861 0.036 Uiso 1 1 calc R U . . .
C63 C 0.5952(8) 0.8164(3) 0.5199(7) 0.0293(16) Uani 1 1 d . . . . .
H63A H 0.687268 0.815405 0.575641 0.035 Uiso 1 1 calc R U . . .
H63B H 0.580921 0.846554 0.482125 0.035 Uiso 1 1 calc R U . . .
C64 C 0.5780(7) 0.7796(2) 0.4269(6) 0.0234(14) Uani 1 1 d . . . . .
H64A H 0.643852 0.784690 0.385568 0.028 Uiso 1 1 calc R U . . .
H64B H 0.487705 0.782240 0.368712 0.028 Uiso 1 1 calc R U . . .
C65 C 0.3221(7) 0.6289(2) 0.5834(6) 0.0211(13) Uani 1 1 d . . . . .
C66 C 0.3151(7) 0.6427(3) 0.6930(6) 0.0244(14) Uani 1 1 d . . . . .
H66 H 0.389893 0.656893 0.747612 0.029 Uiso 1 1 calc R U . . .
C67 C 0.1997(8) 0.6356(3) 0.7218(7) 0.0300(16) Uani 1 1 d . . . . .
H67 H 0.195477 0.645331 0.795497 0.036 Uiso 1 1 calc R U . . .
C68 C 0.0912(7) 0.6144(3) 0.6437(7) 0.0263(15) Uani 1 1 d . . . . .
H68 H 0.013417 0.608654 0.664651 0.032 Uiso 1 1 calc R U . . .
C69 C 0.0955(7) 0.6015(3) 0.5345(7) 0.0241(14) Uani 1 1 d . . . . .
H69 H 0.019281 0.588084 0.479583 0.029 Uiso 1 1 calc R U . . .
C70 C 0.2113(7) 0.6080(2) 0.5053(6) 0.0220(14) Uani 1 1 d . . . . .
H70 H 0.214637 0.598087 0.431497 0.026 Uiso 1 1 calc R U . . .
C71 C 0.5873(7) 0.5993(2) 0.6743(6) 0.0201(13) Uani 1 1 d . . . . .
C72 C 0.6843(10) 0.6160(3) 0.7695(9) 0.049(3) Uani 1 1 d . . . . .
H72 H 0.698711 0.647734 0.777173 0.059 Uiso 1 1 calc R U . . .
C73 C 0.7625(12) 0.5872(4) 0.8557(10) 0.061(3) Uani 1 1 d . . . . .
H73 H 0.831111 0.599434 0.920348 0.073 Uiso 1 1 calc R U . . .
C74 C 0.7419(8) 0.5418(3) 0.8483(7) 0.0342(18) Uani 1 1 d . . . . .
H74 H 0.795294 0.522363 0.907542 0.041 Uiso 1 1 calc R U . . .
C75 C 0.6429(9) 0.5243(3) 0.7541(8) 0.0355(18) Uani 1 1 d . . . . .
H75 H 0.626990 0.492573 0.748606 0.043 Uiso 1 1 calc R U . . .
C76 C 0.5660(8) 0.5529(3) 0.6669(8) 0.0340(18) Uani 1 1 d . . . . .
H76 H 0.498302 0.540582 0.601674 0.041 Uiso 1 1 calc R U . . .
C77 C 0.6724(7) 0.6068(2) 0.4564(6) 0.0221(14) Uani 1 1 d D . . . .
C78 C 0.4463(8) 0.5715(3) 0.3733(7) 0.0172(14) Uani 0.936(4) 1 d . . P B 1
C78A C 0.330(2) 0.633(6) 0.326(13) 0.05(4) Uiso 0.064(4) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5368(12) . ?
Br1A Mn1 2.65(2) . ?
Mn1 P1 2.3083(19) . ?
Mn1 P2 2.2274(19) . ?
Mn1 N1 2.163(6) . ?
Mn1 C38 1.758(8) . ?
Mn1 C38A 1.760(16) . ?
Mn1 C39 1.779(7) . ?
P1 C1 1.848(7) . ?
P1 C7 1.824(7) . ?
P1 C13 1.840(7) . ?
P2 O3 1.620(5) . ?
P2 C26 1.838(7) . ?
P2 C32 1.810(7) . ?
O1 C38 1.170(11) . ?
O1A C38A 1.172(18) . ?
O2 C39 1.164(9) . ?
O3 C21 1.441(9) . ?
N1 H1 1.0000 . ?
N1 C19 1.506(9) . ?
N1 C20 1.504(9) . ?
C1 C2 1.388(10) . ?
C1 C6 1.397(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(10) . ?
C7 C12 1.402(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(10) . ?
C13 C18 1.401(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(10) . ?
C18 C19 1.505(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C21 1.530(9) . ?
C20 C25 1.538(10) . ?
C21 H21 1.0000 . ?
C21 C22 1.533(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.527(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.525(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.398(10) . ?
C26 C31 1.380(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(11) . ?
C32 C37 1.394(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(11) . ?
C37 H37 0.9500 . ?
Br2 Mn2 2.5297(12) . ?
Br2A Mn2 2.42(4) . ?
Mn2 P3 2.3420(19) . ?
Mn2 P4 2.2356(19) . ?
Mn2 N2 2.191(6) . ?
Mn2 C77 1.787(7) . ?
Mn2 C78 1.758(9) . ?
Mn2 C78A 1.787(16) . ?
P3 C40 1.843(7) . ?
P3 C46 1.851(7) . ?
P3 C52 1.830(7) . ?
P4 O6 1.619(5) . ?
P4 C65 1.830(7) . ?
P4 C71 1.835(7) . ?
O4 C77 1.148(9) . ?
O5 C78 1.195(12) . ?
O5A C78A 1.148(17) . ?
O6 C60 1.443(8) . ?
N2 H2A 1.0000 . ?
N2 C58 1.511(8) . ?
N2 C59 1.504(8) . ?
C40 C41 1.395(10) . ?
C40 C45 1.399(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(10) . ?
C46 C51 1.386(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.404(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(10) . ?
C52 C57 1.408(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(10) . ?
C57 C58 1.501(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59 1.0000 . ?
C59 C60 1.533(9) . ?
C59 C64 1.535(10) . ?
C60 H60 1.0000 . ?
C60 C61 1.527(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.527(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.516(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.533(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.409(10) . ?
C65 C70 1.391(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.387(11) . ?
C69 H69 0.9500 . ?
C69 C70 1.393(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.365(11) . ?
C71 C76 1.387(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.392(13) . ?
C73 H73 0.9500 . ?
C73 C74 1.356(14) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(11) . ?
C76 H76 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 Br1 89.31(6) . . ?
P1 Mn1 Br1A 91.0(4) . . ?
P2 Mn1 Br1 89.74(6) . . ?
P2 Mn1 Br1A 89.9(4) . . ?
P2 Mn1 P1 178.09(8) . . ?
N1 Mn1 Br1 81.15(17) . . ?
N1 Mn1 Br1A 99.3(4) . . ?
N1 Mn1 P1 88.56(16) . . ?
N1 Mn1 P2 92.93(17) . . ?
C38 Mn1 Br1 172.5(3) . . ?
C38 Mn1 P1 92.4(2) . . ?
C38 Mn1 P2 88.7(2) . . ?
C38 Mn1 N1 91.6(3) . . ?
C38 Mn1 C39 92.9(4) . . ?
C38A Mn1 Br1A 160(3) . . ?
C38A Mn1 P1 77(3) . . ?
C38A Mn1 P2 103(3) . . ?
C38A Mn1 N1 65(3) . . ?
C38A Mn1 C39 110(3) . . ?
C39 Mn1 Br1 94.4(2) . . ?
C39 Mn1 Br1A 85.1(4) . . ?
C39 Mn1 P1 88.2(2) . . ?
C39 Mn1 P2 90.2(2) . . ?
C39 Mn1 N1 174.6(3) . . ?
C1 P1 Mn1 117.4(2) . . ?
C7 P1 Mn1 114.4(2) . . ?
C7 P1 C1 101.6(3) . . ?
C7 P1 C13 105.0(3) . . ?
C13 P1 Mn1 115.1(2) . . ?
C13 P1 C1 101.6(3) . . ?
O3 P2 Mn1 113.82(19) . . ?
O3 P2 C26 104.3(3) . . ?
O3 P2 C32 97.1(3) . . ?
C26 P2 Mn1 121.1(2) . . ?
C32 P2 Mn1 115.5(2) . . ?
C32 P2 C26 101.7(3) . . ?
C21 O3 P2 119.1(4) . . ?
Mn1 N1 H1 101.7 . . ?
C19 N1 Mn1 111.5(4) . . ?
C19 N1 H1 101.7 . . ?
C20 N1 Mn1 126.9(4) . . ?
C20 N1 H1 101.7 . . ?
C20 N1 C19 109.3(5) . . ?
C2 C1 P1 122.3(6) . . ?
C2 C1 C6 118.5(7) . . ?
C6 C1 P1 119.1(6) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(7) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(7) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(8) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 119.9(6) . . ?
C8 C7 C12 118.9(7) . . ?
C12 C7 P1 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(8) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(8) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(7) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 121.6(5) . . ?
C14 C13 C18 119.6(6) . . ?
C18 C13 P1 118.7(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C19 122.9(6) . . ?
C17 C18 C13 119.3(7) . . ?
C17 C18 C19 117.8(6) . . ?
N1 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C18 C19 N1 111.5(6) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N1 C20 H20 108.5 . . ?
N1 C20 C21 113.9(6) . . ?
N1 C20 C25 108.7(6) . . ?
C21 C20 H20 108.5 . . ?
C21 C20 C25 108.6(6) . . ?
C25 C20 H20 108.5 . . ?
O3 C21 C20 112.5(6) . . ?
O3 C21 H21 109.9 . . ?
O3 C21 C22 104.4(6) . . ?
C20 C21 H21 109.9 . . ?
C20 C21 C22 110.2(6) . . ?
C22 C21 H21 109.9 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 112.5(7) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.6(7) . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.7(7) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C20 C25 H25A 109.1 . . ?
C20 C25 H25B 109.1 . . ?
C24 C25 C20 112.7(7) . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 P2 121.2(5) . . ?
C31 C26 P2 119.2(5) . . ?
C31 C26 C27 119.6(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(7) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(7) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(7) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 119.9(7) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 P2 120.8(5) . . ?
C37 C32 P2 120.1(6) . . ?
C37 C32 C33 118.7(7) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.1(8) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(8) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.7(8) . . ?
C36 C37 H37 119.7 . . ?
O1 C38 Mn1 178.9(9) . . ?
O1A C38A Mn1 172(9) . . ?
O2 C39 Mn1 178.8(7) . . ?
P3 Mn2 Br2 88.61(6) . . ?
P3 Mn2 Br2A 84.8(6) . . ?
P4 Mn2 Br2 92.98(6) . . ?
P4 Mn2 Br2A 95.2(7) . . ?
P4 Mn2 P3 178.41(8) . . ?
N2 Mn2 Br2 82.16(15) . . ?
N2 Mn2 Br2A 169.9(7) . . ?
N2 Mn2 P3 88.14(15) . . ?
N2 Mn2 P4 92.08(15) . . ?
C77 Mn2 Br2 175.3(2) . . ?
C77 Mn2 Br2A 94.1(7) . . ?
C77 Mn2 P3 91.1(2) . . ?
C77 Mn2 P4 87.3(2) . . ?
C77 Mn2 N2 93.2(3) . . ?
C77 Mn2 C78A 163(6) . . ?
C78 Mn2 Br2 94.8(2) . . ?
C78 Mn2 P3 89.7(2) . . ?
C78 Mn2 P4 90.1(2) . . ?
C78 Mn2 N2 176.3(3) . . ?
C78 Mn2 C77 89.9(3) . . ?
C78A Mn2 Br2A 71(6) . . ?
C78A Mn2 P3 96(5) . . ?
C78A Mn2 P4 85(5) . . ?
C78A Mn2 N2 102(6) . . ?
C40 P3 Mn2 120.6(2) . . ?
C40 P3 C46 101.3(3) . . ?
C46 P3 Mn2 112.8(2) . . ?
C52 P3 Mn2 113.0(2) . . ?
C52 P3 C40 104.0(3) . . ?
C52 P3 C46 103.0(3) . . ?
O6 P4 Mn2 113.42(19) . . ?
O6 P4 C65 102.7(3) . . ?
O6 P4 C71 97.3(3) . . ?
C65 P4 Mn2 123.6(2) . . ?
C65 P4 C71 99.8(3) . . ?
C71 P4 Mn2 116.0(2) . . ?
C60 O6 P4 119.1(4) . . ?
Mn2 N2 H2A 101.5 . . ?
C58 N2 Mn2 111.1(4) . . ?
C58 N2 H2A 101.5 . . ?
C59 N2 Mn2 127.0(4) . . ?
C59 N2 H2A 101.5 . . ?
C59 N2 C58 110.0(5) . . ?
C41 C40 P3 121.4(5) . . ?
C41 C40 C45 118.6(7) . . ?
C45 C40 P3 120.0(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(7) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(7) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(7) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.9(7) . . ?
C44 C45 H45 119.6 . . ?
C47 C46 P3 117.2(5) . . ?
C51 C46 P3 123.7(6) . . ?
C51 C46 C47 119.0(7) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(8) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.7(7) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.5(8) . . ?
C51 C50 H50 120.2 . . ?
C46 C51 C50 120.5(7) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 P3 123.1(5) . . ?
C53 C52 C57 119.2(6) . . ?
C57 C52 P3 117.8(5) . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(7) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(8) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.7(7) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.4(7) . . ?
C57 C56 H56 119.3 . . ?
C52 C57 C58 120.5(6) . . ?
C56 C57 C52 118.8(7) . . ?
C56 C57 C58 120.6(6) . . ?
N2 C58 H58A 109.7 . . ?
N2 C58 H58B 109.7 . . ?
C57 C58 N2 109.9(6) . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
N2 C59 H59 108.2 . . ?
N2 C59 C60 112.6(5) . . ?
N2 C59 C64 110.3(5) . . ?
C60 C59 H59 108.2 . . ?
C60 C59 C64 109.2(6) . . ?
C64 C59 H59 108.2 . . ?
O6 C60 C59 110.5(6) . . ?
O6 C60 H60 109.6 . . ?
O6 C60 C61 104.4(5) . . ?
C59 C60 H60 109.6 . . ?
C61 C60 C59 112.8(6) . . ?
C61 C60 H60 109.6 . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 C60 113.1(6) . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 C61 110.1(6) . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C62 C63 C64 110.1(6) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C59 C64 H64A 108.9 . . ?
C59 C64 H64B 108.9 . . ?
C63 C64 C59 113.3(6) . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C66 C65 P4 117.6(5) . . ?
C70 C65 P4 123.7(5) . . ?
C70 C65 C66 118.5(6) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(7) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(7) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0(7) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.2(7) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 120.6(7) . . ?
C65 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 P4 122.9(6) . . ?
C72 C71 C76 118.3(7) . . ?
C76 C71 P4 118.7(5) . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 120.9(8) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.7(8) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.4(8) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(8) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 120.6(7) . . ?
C71 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
O4 C77 Mn2 178.2(7) . . ?
O5 C78 Mn2 178.8(6) . . ?
O5A C78A Mn2 172(10) . . ?

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 C1 C2 -150.8(5) . . . . ?
Mn1 P1 C1 C6 33.2(7) . . . . ?
Mn1 P1 C7 C8 -92.2(6) . . . . ?
Mn1 P1 C7 C12 81.4(6) . . . . ?
Mn1 P1 C13 C14 -151.8(5) . . . . ?
Mn1 P1 C13 C18 32.7(6) . . . . ?
Mn1 P2 O3 C21 42.1(5) . . . . ?
Mn1 P2 C26 C27 18.7(7) . . . . ?
Mn1 P2 C26 C31 -164.2(5) . . . . ?
Mn1 P2 C32 C33 -88.9(6) . . . . ?
Mn1 P2 C32 C37 84.2(6) . . . . ?
Mn1 N1 C19 C18 86.0(6) . . . . ?
Mn1 N1 C20 C21 -25.6(8) . . . . ?
Mn1 N1 C20 C25 -146.8(5) . . . . ?
P1 C1 C2 C3 -176.0(6) . . . . ?
P1 C1 C6 C5 177.6(7) . . . . ?
P1 C7 C8 C9 174.0(6) . . . . ?
P1 C7 C12 C11 -174.6(6) . . . . ?
P1 C13 C14 C15 -172.7(5) . . . . ?
P1 C13 C18 C17 173.6(5) . . . . ?
P1 C13 C18 C19 -6.7(9) . . . . ?
P2 O3 C21 C20 -79.0(7) . . . . ?
P2 O3 C21 C22 161.5(5) . . . . ?
P2 C26 C27 C28 176.1(6) . . . . ?
P2 C26 C31 C30 -176.9(7) . . . . ?
P2 C32 C33 C34 172.6(6) . . . . ?
P2 C32 C37 C36 -172.9(7) . . . . ?
O3 P2 C26 C27 148.6(6) . . . . ?
O3 P2 C26 C31 -34.3(7) . . . . ?
O3 P2 C32 C33 150.5(6) . . . . ?
O3 P2 C32 C37 -36.4(7) . . . . ?
O3 C21 C22 C23 179.3(7) . . . . ?
N1 C20 C21 O3 66.2(8) . . . . ?
N1 C20 C21 C22 -177.7(6) . . . . ?
N1 C20 C25 C24 -178.2(7) . . . . ?
C1 P1 C7 C8 35.2(7) . . . . ?
C1 P1 C7 C12 -151.2(6) . . . . ?
C1 P1 C13 C14 80.3(6) . . . . ?
C1 P1 C13 C18 -95.2(6) . . . . ?
C1 C2 C3 C4 -1.1(12) . . . . ?
C2 C1 C6 C5 1.4(12) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C3 C4 C5 C6 0.9(14) . . . . ?
C4 C5 C6 C1 -1.9(14) . . . . ?
C6 C1 C2 C3 0.1(11) . . . . ?
C7 P1 C1 C2 83.7(6) . . . . ?
C7 P1 C1 C6 -92.4(7) . . . . ?
C7 P1 C13 C14 -25.2(6) . . . . ?
C7 P1 C13 C18 159.3(5) . . . . ?
C7 C8 C9 C10 0.7(13) . . . . ?
C8 C7 C12 C11 -1.0(10) . . . . ?
C8 C9 C10 C11 -1.0(13) . . . . ?
C9 C10 C11 C12 0.2(13) . . . . ?
C10 C11 C12 C7 0.7(11) . . . . ?
C12 C7 C8 C9 0.2(11) . . . . ?
C13 P1 C1 C2 -24.4(7) . . . . ?
C13 P1 C1 C6 159.5(6) . . . . ?
C13 P1 C7 C8 140.7(6) . . . . ?
C13 P1 C7 C12 -45.7(6) . . . . ?
C13 C14 C15 C16 -0.9(11) . . . . ?
C13 C18 C19 N1 -56.8(9) . . . . ?
C14 C13 C18 C17 -2.0(10) . . . . ?
C14 C13 C18 C19 177.7(6) . . . . ?
C14 C15 C16 C17 -1.7(11) . . . . ?
C15 C16 C17 C18 2.4(11) . . . . ?
C16 C17 C18 C13 -0.6(10) . . . . ?
C16 C17 C18 C19 179.7(7) . . . . ?
C17 C18 C19 N1 122.9(7) . . . . ?
C18 C13 C14 C15 2.8(10) . . . . ?
C19 N1 C20 C21 -164.1(6) . . . . ?
C19 N1 C20 C25 74.6(7) . . . . ?
C20 N1 C19 C18 -128.7(6) . . . . ?
C20 C21 C22 C23 58.2(9) . . . . ?
C21 C20 C25 C24 57.4(9) . . . . ?
C21 C22 C23 C24 -56.6(11) . . . . ?
C22 C23 C24 C25 55.0(11) . . . . ?
C23 C24 C25 C20 -57.3(10) . . . . ?
C25 C20 C21 O3 -172.5(6) . . . . ?
C25 C20 C21 C22 -56.4(8) . . . . ?
C26 P2 O3 C21 -91.9(5) . . . . ?
C26 P2 C32 C33 44.2(7) . . . . ?
C26 P2 C32 C37 -142.7(6) . . . . ?
C26 C27 C28 C29 1.6(12) . . . . ?
C27 C26 C31 C30 0.3(12) . . . . ?
C27 C28 C29 C30 -1.6(13) . . . . ?
C28 C29 C30 C31 0.9(14) . . . . ?
C29 C30 C31 C26 -0.2(14) . . . . ?
C31 C26 C27 C28 -1.0(11) . . . . ?
C32 P2 O3 C21 164.0(5) . . . . ?
C32 P2 C26 C27 -110.9(6) . . . . ?
C32 P2 C26 C31 66.2(7) . . . . ?
C32 C33 C34 C35 0.4(12) . . . . ?
C33 C32 C37 C36 0.4(12) . . . . ?
C33 C34 C35 C36 0.2(12) . . . . ?
C34 C35 C36 C37 -0.5(13) . . . . ?
C35 C36 C37 C32 0.2(13) . . . . ?
C37 C32 C33 C34 -0.6(11) . . . . ?
Mn2 P3 C40 C41 17.7(7) . . . . ?
Mn2 P3 C40 C45 -161.9(5) . . . . ?
Mn2 P3 C46 C47 63.4(6) . . . . ?
Mn2 P3 C46 C51 -113.3(6) . . . . ?
Mn2 P3 C52 C53 -138.0(6) . . . . ?
Mn2 P3 C52 C57 42.3(6) . . . . ?
Mn2 P4 O6 C60 45.3(5) . . . . ?
Mn2 P4 C65 C66 -169.3(5) . . . . ?
Mn2 P4 C65 C70 16.1(7) . . . . ?
Mn2 P4 C71 C72 114.5(8) . . . . ?
Mn2 P4 C71 C76 -66.5(7) . . . . ?
Mn2 N2 C58 C57 87.2(6) . . . . ?
Mn2 N2 C59 C60 -31.0(7) . . . . ?
Mn2 N2 C59 C64 -153.3(5) . . . . ?
P3 C40 C41 C42 179.3(6) . . . . ?
P3 C40 C45 C44 -179.2(6) . . . . ?
P3 C46 C47 C48 -178.1(6) . . . . ?
P3 C46 C51 C50 177.6(6) . . . . ?
P3 C52 C53 C54 -178.7(7) . . . . ?
P3 C52 C57 C56 177.0(6) . . . . ?
P3 C52 C57 C58 -5.5(9) . . . . ?
P4 O6 C60 C59 -82.0(6) . . . . ?
P4 O6 C60 C61 156.3(5) . . . . ?
P4 C65 C66 C67 -175.2(6) . . . . ?
P4 C65 C70 C69 175.5(6) . . . . ?
P4 C71 C72 C73 -179.3(10) . . . . ?
P4 C71 C76 C75 -179.7(7) . . . . ?
O6 P4 C65 C66 -39.6(6) . . . . ?
O6 P4 C65 C70 145.8(6) . . . . ?
O6 P4 C71 C72 -6.0(8) . . . . ?
O6 P4 C71 C76 173.0(6) . . . . ?
O6 C60 C61 C62 173.1(6) . . . . ?
N2 C59 C60 O6 69.4(7) . . . . ?
N2 C59 C60 C61 -174.0(6) . . . . ?
N2 C59 C64 C63 178.9(6) . . . . ?
C40 P3 C46 C47 -66.9(6) . . . . ?
C40 P3 C46 C51 116.4(6) . . . . ?
C40 P3 C52 C53 -5.4(7) . . . . ?
C40 P3 C52 C57 174.8(5) . . . . ?
C40 C41 C42 C43 1.0(12) . . . . ?
C41 C40 C45 C44 1.2(11) . . . . ?
C41 C42 C43 C44 -1.0(12) . . . . ?
C42 C43 C44 C45 1.1(12) . . . . ?
C43 C44 C45 C40 -1.2(12) . . . . ?
C45 C40 C41 C42 -1.1(11) . . . . ?
C46 P3 C40 C41 143.0(6) . . . . ?
C46 P3 C40 C45 -36.6(6) . . . . ?
C46 P3 C52 C53 99.9(7) . . . . ?
C46 P3 C52 C57 -79.8(6) . . . . ?
C46 C47 C48 C49 1.1(11) . . . . ?
C47 C46 C51 C50 0.9(11) . . . . ?
C47 C48 C49 C50 -0.6(12) . . . . ?
C48 C49 C50 C51 0.3(12) . . . . ?
C49 C50 C51 C46 -0.5(12) . . . . ?
C51 C46 C47 C48 -1.2(11) . . . . ?
C52 P3 C40 C41 -110.4(6) . . . . ?
C52 P3 C40 C45 70.0(6) . . . . ?
C52 P3 C46 C47 -174.4(5) . . . . ?
C52 P3 C46 C51 8.9(7) . . . . ?
C52 C53 C54 C55 1.9(15) . . . . ?
C52 C57 C58 N2 -65.3(8) . . . . ?
C53 C52 C57 C56 -2.8(11) . . . . ?
C53 C52 C57 C58 174.8(7) . . . . ?
C53 C54 C55 C56 -3.1(15) . . . . ?
C54 C55 C56 C57 1.4(14) . . . . ?
C55 C56 C57 C52 1.6(12) . . . . ?
C55 C56 C57 C58 -176.0(8) . . . . ?
C56 C57 C58 N2 112.3(7) . . . . ?
C57 C52 C53 C54 1.1(12) . . . . ?
C58 N2 C59 C60 -170.0(6) . . . . ?
C58 N2 C59 C64 67.7(7) . . . . ?
C59 N2 C58 C57 -127.0(6) . . . . ?
C59 C60 C61 C62 53.0(9) . . . . ?
C60 C59 C64 C63 54.5(8) . . . . ?
C60 C61 C62 C63 -54.9(9) . . . . ?
C61 C62 C63 C64 56.4(9) . . . . ?
C62 C63 C64 C59 -58.3(8) . . . . ?
C64 C59 C60 O6 -167.6(5) . . . . ?
C64 C59 C60 C61 -51.1(8) . . . . ?
C65 P4 O6 C60 -90.5(5) . . . . ?
C65 P4 C71 C72 -110.3(8) . . . . ?
C65 P4 C71 C76 68.7(7) . . . . ?
C65 C66 C67 C68 0.9(12) . . . . ?
C66 C65 C70 C69 1.0(11) . . . . ?
C66 C67 C68 C69 -2.1(12) . . . . ?
C67 C68 C69 C70 2.8(11) . . . . ?
C68 C69 C70 C65 -2.2(11) . . . . ?
C70 C65 C66 C67 -0.3(11) . . . . ?
C71 P4 O6 C60 167.8(5) . . . . ?
C71 P4 C65 C66 60.2(6) . . . . ?
C71 P4 C65 C70 -114.4(6) . . . . ?
C71 C72 C73 C74 -2(2) . . . . ?
C72 C71 C76 C75 -0.6(14) . . . . ?
C72 C73 C74 C75 0.3(19) . . . . ?
C73 C74 C75 C76 0.7(15) . . . . ?
C74 C75 C76 C71 -0.6(14) . . . . ?
C76 C71 C72 C73 1.7(17) . . . . ?

_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
