# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_80_K
_database_code_depnum_ccdc_archive 'CCDC 1872579'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2012(9)
_cell_length_b                   15.1666(10)
_cell_length_c                   16.3854(11)
_cell_angle_alpha                98.384(2)
_cell_angle_beta                 111.380(2)
_cell_angle_gamma                108.519(2)
_cell_volume                     2766.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.12

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.509
_shelx_estimated_absorpt_T_min   0.334
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50110
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         27.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12139
_reflns_number_gt                10237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+1.5795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12139
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.89285(3) 0.73004(2) 0.63486(2) 0.01031(7) Uani 1 1 d . . . . .
Mn2 Mn 0.88234(3) 0.24351(2) 0.11733(2) 0.01112(7) Uani 1 1 d . . . . .
Br1 Br 1.11563(2) 0.77883(2) 0.70296(2) 0.01315(5) Uani 1 1 d . . . . .
Br2 Br 0.77766(2) 0.55124(2) 0.56378(2) 0.01334(5) Uani 1 1 d . . . . .
Br3 Br 1.10629(2) 0.30134(2) 0.18858(2) 0.01361(5) Uani 1 1 d . . . . .
Br4 Br 0.78835(2) 0.06133(2) 0.06318(2) 0.01233(5) Uani 1 1 d . . . . .
P1 P 0.77745(5) 1.19495(4) 0.88679(4) 0.00990(11) Uani 1 1 d . . . . .
P2 P 0.74614(5) 0.88042(4) 0.66429(4) 0.01200(11) Uani 1 1 d . . . . .
P3 P 0.80929(5) 0.71724(4) 0.40538(4) 0.00983(11) Uani 1 1 d . . . . .
P4 P 0.76463(5) 0.41358(4) 0.15731(4) 0.01100(11) Uani 1 1 d . . . . .
O1 O 0.84743(13) 1.26247(10) 0.98297(10) 0.0135(3) Uani 1 1 d . . . . .
O2 O 0.81771(14) 0.82206(11) 0.65981(10) 0.0167(3) Uani 1 1 d . . . . .
O3 O 0.86175(13) 0.76092(10) 0.50712(10) 0.0130(3) Uani 1 1 d . . . . .
O4 O 0.83322(13) 0.35576(11) 0.14328(10) 0.0159(3) Uani 1 1 d . . . . .
N1 N 0.77896(15) 1.03673(12) 0.78876(12) 0.0105(4) Uani 1 1 d . . . . .
N2 N 0.80236(15) 0.56269(12) 0.29301(12) 0.0103(4) Uani 1 1 d . . . . .
C1 C 0.78243(19) 1.25911(16) 0.80356(15) 0.0134(4) Uani 1 1 d . . . . .
C2 C 0.8502(2) 1.35945(16) 0.83192(17) 0.0191(5) Uani 1 1 d . . . . .
H2B H 0.893785 1.394100 0.895446 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8536(2) 1.40804(18) 0.76708(19) 0.0247(6) Uani 1 1 d . . . . .
H3A H 0.899281 1.476206 0.786152 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7907(2) 1.35768(19) 0.67477(19) 0.0260(6) Uani 1 1 d . . . . .
H4A H 0.793176 1.391497 0.630617 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7239(2) 1.25818(19) 0.64597(17) 0.0231(5) Uani 1 1 d . . . . .
H5A H 0.681232 1.223899 0.582333 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7197(2) 1.20896(17) 0.71020(16) 0.0181(5) Uani 1 1 d . . . . .
H6A H 0.673835 1.140784 0.690596 0.022 Uiso 1 1 calc R U . . .
C7 C 0.62211(18) 1.12901(15) 0.85419(14) 0.0122(4) Uani 1 1 d . . . . .
C8 C 0.55052(19) 1.18126(17) 0.83758(16) 0.0171(5) Uani 1 1 d . . . . .
H8A H 0.583470 1.247808 0.840450 0.021 Uiso 1 1 calc R U . . .
C9 C 0.4312(2) 1.13594(18) 0.81687(16) 0.0204(5) Uani 1 1 d . . . . .
H9A H 0.382426 1.171500 0.805931 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3833(2) 1.03868(18) 0.81217(16) 0.0195(5) Uani 1 1 d . . . . .
H10A H 0.301473 1.007803 0.797892 0.023 Uiso 1 1 calc R U . . .
C11 C 0.45347(19) 0.98612(17) 0.82808(16) 0.0178(5) Uani 1 1 d . . . . .
H11A H 0.419817 0.919459 0.824647 0.021 Uiso 1 1 calc R U . . .
C12 C 0.57329(19) 1.03094(16) 0.84911(15) 0.0142(4) Uani 1 1 d . . . . .
H12A H 0.621675 0.995040 0.859950 0.017 Uiso 1 1 calc R U . . .
C13 C 0.84082(18) 1.10744(15) 0.86930(14) 0.0106(4) Uani 1 1 d . . . . .
C14 C 0.95043(18) 1.11898(15) 0.93562(15) 0.0120(4) Uani 1 1 d . . . . .
H14A H 0.993138 1.172378 0.990086 0.014 Uiso 1 1 calc R U . . .
C15 C 0.99546(18) 1.05072(15) 0.92015(15) 0.0127(4) Uani 1 1 d . . . . .
H15A H 1.069533 1.056051 0.964260 0.015 Uiso 1 1 calc R U . . .
C16 C 0.93084(18) 0.97428(15) 0.83921(15) 0.0121(4) Uani 1 1 d . . . . .
H16A H 0.958109 0.924954 0.827944 0.015 Uiso 1 1 calc R U . . .
C17 C 0.82554(18) 0.97169(15) 0.77525(14) 0.0108(4) Uani 1 1 d . . . . .
C18 C 0.72543(19) 0.94349(16) 0.57877(15) 0.0140(4) Uani 1 1 d . . . . .
C19 C 0.8084(2) 1.03637(16) 0.59524(16) 0.0162(5) Uani 1 1 d . . . . .
H19A H 0.872430 1.070081 0.654570 0.019 Uiso 1 1 calc R U . . .
C20 C 0.7976(2) 1.07951(18) 0.52536(17) 0.0208(5) Uani 1 1 d . . . . .
H20A H 0.853927 1.142891 0.536966 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7053(2) 1.03064(19) 0.43900(17) 0.0234(5) Uani 1 1 d . . . . .
H21A H 0.698610 1.060306 0.391154 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6220(2) 0.9383(2) 0.42154(17) 0.0265(6) Uani 1 1 d . . . . .
H22A H 0.558794 0.904803 0.361811 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6312(2) 0.89481(18) 0.49148(16) 0.0213(5) Uani 1 1 d . . . . .
H23A H 0.573485 0.832115 0.479909 0.026 Uiso 1 1 calc R U . . .
C24 C 0.60191(19) 0.80433(16) 0.64942(15) 0.0147(5) Uani 1 1 d . . . . .
C25 C 0.5198(2) 0.84245(17) 0.65376(16) 0.0195(5) Uani 1 1 d . . . . .
H25A H 0.540575 0.910601 0.666436 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4078(2) 0.78018(17) 0.63946(17) 0.0229(5) Uani 1 1 d . . . . .
H26A H 0.352483 0.805777 0.644149 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3769(2) 0.68025(18) 0.61825(16) 0.0229(5) Uani 1 1 d . . . . .
H27A H 0.299300 0.637622 0.606456 0.028 Uiso 1 1 calc R U . . .
C28 C 0.4578(2) 0.64246(17) 0.61417(16) 0.0234(5) Uani 1 1 d . . . . .
H28A H 0.435972 0.574130 0.600249 0.028 Uiso 1 1 calc R U . . .
C29 C 0.5706(2) 0.70389(16) 0.63033(15) 0.0176(5) Uani 1 1 d . . . . .
H29A H 0.626707 0.677891 0.628459 0.021 Uiso 1 1 calc R U . . .
C30 C 0.85092(18) 0.80870(15) 0.35186(15) 0.0117(4) Uani 1 1 d . . . . .
C31 C 0.87629(18) 0.90447(15) 0.39650(15) 0.0141(4) Uani 1 1 d . . . . .
H31A H 0.877371 0.919714 0.455219 0.017 Uiso 1 1 calc R U . . .
C32 C 0.89983(19) 0.97707(16) 0.35521(16) 0.0160(5) Uani 1 1 d . . . . .
H32A H 0.917950 1.042146 0.385972 0.019 Uiso 1 1 calc R U . . .
C33 C 0.89695(18) 0.95483(16) 0.26897(16) 0.0164(5) Uani 1 1 d . . . . .
H33A H 0.911027 1.004309 0.240006 0.020 Uiso 1 1 calc R U . . .
C34 C 0.87338(19) 0.85974(17) 0.22484(16) 0.0169(5) Uani 1 1 d . . . . .
H34A H 0.872389 0.844819 0.166120 0.020 Uiso 1 1 calc R U . . .
C35 C 0.85143(18) 0.78704(16) 0.26613(15) 0.0141(4) Uani 1 1 d . . . . .
H35A H 0.836753 0.722612 0.236313 0.017 Uiso 1 1 calc R U . . .
C36 C 0.64972(18) 0.65793(15) 0.34984(15) 0.0129(4) Uani 1 1 d . . . . .
C37 C 0.5886(2) 0.63330(17) 0.40221(17) 0.0196(5) Uani 1 1 d . . . . .
H37A H 0.630429 0.652141 0.467189 0.024 Uiso 1 1 calc R U . . .
C38 C 0.4659(2) 0.58086(19) 0.3590(2) 0.0272(6) Uani 1 1 d . . . . .
H38A H 0.424129 0.563913 0.394737 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4044(2) 0.55335(18) 0.26466(19) 0.0260(6) Uani 1 1 d . . . . .
H39A H 0.321095 0.515765 0.235675 0.031 Uiso 1 1 calc R U . . .
C40 C 0.4640(2) 0.58044(17) 0.21208(18) 0.0221(5) Uani 1 1 d . . . . .
H40A H 0.421456 0.563214 0.147271 0.027 Uiso 1 1 calc R U . . .
C41 C 0.58669(19) 0.63303(16) 0.25484(16) 0.0171(5) Uani 1 1 d . . . . .
H41A H 0.627703 0.652065 0.219030 0.021 Uiso 1 1 calc R U . . .
C42 C 0.86390(18) 0.62623(14) 0.37761(14) 0.0097(4) Uani 1 1 d . . . . .
C43 C 0.96795(18) 0.62731(15) 0.44359(15) 0.0126(4) Uani 1 1 d . . . . .
H43A H 1.009827 0.674649 0.502172 0.015 Uiso 1 1 calc R U . . .
C44 C 1.00861(19) 0.55785(15) 0.42164(15) 0.0135(4) Uani 1 1 d . . . . .
H44A H 1.078880 0.556603 0.465190 0.016 Uiso 1 1 calc R U . . .
C45 C 0.94555(18) 0.49013(15) 0.33533(15) 0.0128(4) Uani 1 1 d . . . . .
H45A H 0.970985 0.441232 0.318753 0.015 Uiso 1 1 calc R U . . .
C46 C 0.84385(18) 0.49577(14) 0.27360(14) 0.0097(4) Uani 1 1 d . . . . .
C47 C 0.61683(19) 0.33766(16) 0.13604(15) 0.0144(4) Uani 1 1 d . . . . .
C48 C 0.55301(19) 0.36661(16) 0.17766(15) 0.0154(5) Uani 1 1 d . . . . .
H48A H 0.587412 0.429716 0.219878 0.018 Uiso 1 1 calc R U . . .
C49 C 0.4389(2) 0.30306(18) 0.15737(16) 0.0214(5) Uani 1 1 d . . . . .
H49A H 0.394865 0.322748 0.185361 0.026 Uiso 1 1 calc R U . . .
C50 C 0.3894(2) 0.21077(18) 0.09615(17) 0.0242(6) Uani 1 1 d . . . . .
H50A H 0.311762 0.167116 0.083195 0.029 Uiso 1 1 calc R U . . .
C51 C 0.4516(2) 0.18160(17) 0.05380(18) 0.0273(6) Uani 1 1 d . . . . .
H51A H 0.416279 0.118611 0.011214 0.033 Uiso 1 1 calc R U . . .
C52 C 0.5652(2) 0.24413(17) 0.07344(17) 0.0214(5) Uani 1 1 d . . . . .
H52A H 0.608428 0.224047 0.044771 0.026 Uiso 1 1 calc R U . . .
C53 C 0.75664(18) 0.49182(15) 0.08465(14) 0.0122(4) Uani 1 1 d . . . . .
C54 C 0.68098(19) 0.54025(15) 0.07238(15) 0.0148(5) Uani 1 1 d . . . . .
H54A H 0.624951 0.526746 0.097231 0.018 Uiso 1 1 calc R U . . .
C55 C 0.6871(2) 0.60798(16) 0.02414(15) 0.0178(5) Uani 1 1 d . . . . .
H55A H 0.636064 0.641531 0.016619 0.021 Uiso 1 1 calc R U . . .
C56 C 0.7681(2) 0.62679(17) -0.01331(16) 0.0195(5) Uani 1 1 d . . . . .
H56A H 0.773143 0.673811 -0.045785 0.023 Uiso 1 1 calc R U . . .
C57 C 0.8414(2) 0.57699(18) -0.00326(17) 0.0231(5) Uani 1 1 d . . . . .
H57A H 0.895566 0.589034 -0.029921 0.028 Uiso 1 1 calc R U . . .
C58 C 0.8361(2) 0.50955(17) 0.04562(16) 0.0188(5) Uani 1 1 d . . . . .
H58A H 0.886559 0.475547 0.052457 0.023 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 O2 2.0268(14) . ?
Mn1 O3 2.1331(15) . ?
Mn1 Br2 2.4881(4) . ?
Mn1 Br1 2.5350(4) . ?
Mn1 Br3 2.9962(4) 2_766 ?
Mn2 O4 2.0471(14) . ?
Mn2 O1 2.1613(15) 1_544 ?
Mn2 Br4 2.5031(4) . ?
Mn2 Br3 2.5319(4) . ?
Mn2 Br1 3.0043(4) 2_766 ?
P1 O1 1.5009(16) . ?
P1 C1 1.795(2) . ?
P1 C7 1.798(2) . ?
P1 C13 1.820(2) . ?
P2 O2 1.4981(15) . ?
P2 C24 1.789(2) . ?
P2 C18 1.798(2) . ?
P2 C17 1.810(2) . ?
P3 O3 1.4975(15) . ?
P3 C30 1.794(2) . ?
P3 C36 1.798(2) . ?
P3 C42 1.822(2) . ?
P4 O4 1.4964(15) . ?
P4 C47 1.793(2) . ?
P4 C53 1.799(2) . ?
P4 C46 1.818(2) . ?
N1 C13 1.343(3) . ?
N1 C17 1.350(3) . ?
N2 C42 1.342(3) . ?
N2 C46 1.348(2) . ?
C1 C6 1.393(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.384(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.387(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(3) . ?
C14 C15 1.383(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9500 . ?
C18 C23 1.396(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.385(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.378(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.399(3) . ?
C24 C25 1.398(3) . ?
C25 C26 1.389(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.398(3) . ?
C30 C31 1.400(3) . ?
C31 C32 1.386(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.390(3) . ?
C36 C41 1.394(3) . ?
C37 C38 1.393(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.387(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.392(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.398(3) . ?
C43 C44 1.385(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.393(3) . ?
C45 H45A 0.9500 . ?
C47 C48 1.391(3) . ?
C47 C52 1.407(3) . ?
C48 C49 1.388(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.382(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.381(3) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.393(3) . ?
C53 C58 1.394(3) . ?
C54 C55 1.385(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.393(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.385(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.388(3) . ?
C57 H57A 0.9500 . ?
C58 H58A 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
O2 Mn1 O3 86.85(6) . . ?
O2 Mn1 Br2 122.76(5) . . ?
O3 Mn1 Br2 94.52(4) . . ?
O2 Mn1 Br1 123.09(5) . . ?
O3 Mn1 Br1 100.41(4) . . ?
Br2 Mn1 Br1 112.898(13) . . ?
O2 Mn1 Br3 82.08(4) . 2_766 ?
O3 Mn1 Br3 167.83(4) . 2_766 ?
Br2 Mn1 Br3 87.269(12) . 2_766 ?
Br1 Mn1 Br3 89.924(12) . 2_766 ?
O4 Mn2 O1 86.89(6) . 1_544 ?
O4 Mn2 Br4 137.88(5) . . ?
O1 Mn2 Br4 95.89(4) 1_544 . ?
O4 Mn2 Br3 111.17(5) . . ?
O1 Mn2 Br3 100.75(4) 1_544 . ?
Br4 Mn2 Br3 109.534(13) . . ?
O4 Mn2 Br1 84.82(4) . 2_766 ?
O1 Mn2 Br1 168.41(4) 1_544 2_766 ?
Br4 Mn2 Br1 84.940(12) . 2_766 ?
Br3 Mn2 Br1 89.802(12) . 2_766 ?
Mn1 Br1 Mn2 89.951(12) . 2_766 ?
Mn2 Br3 Mn1 90.191(12) . 2_766 ?
O1 P1 C1 111.73(10) . . ?
O1 P1 C7 114.81(9) . . ?
C1 P1 C7 105.36(10) . . ?
O1 P1 C13 110.50(9) . . ?
C1 P1 C13 105.57(10) . . ?
C7 P1 C13 108.35(10) . . ?
O2 P2 C24 110.98(10) . . ?
O2 P2 C18 113.21(9) . . ?
C24 P2 C18 107.41(10) . . ?
O2 P2 C17 108.00(9) . . ?
C24 P2 C17 109.95(10) . . ?
C18 P2 C17 107.21(10) . . ?
O3 P3 C30 110.68(9) . . ?
O3 P3 C36 114.44(9) . . ?
C30 P3 C36 107.02(10) . . ?
O3 P3 C42 110.73(9) . . ?
C30 P3 C42 107.06(10) . . ?
C36 P3 C42 106.55(9) . . ?
O4 P4 C47 112.36(10) . . ?
O4 P4 C53 110.93(9) . . ?
C47 P4 C53 108.97(10) . . ?
O4 P4 C46 109.48(9) . . ?
C47 P4 C46 109.98(10) . . ?
C53 P4 C46 104.85(9) . . ?
P1 O1 Mn2 134.33(9) . 1_566 ?
P2 O2 Mn1 171.12(11) . . ?
P3 O3 Mn1 144.91(9) . . ?
P4 O4 Mn2 163.13(10) . . ?
C13 N1 C17 116.44(18) . . ?
C42 N2 C46 116.68(17) . . ?
C6 C1 C2 119.6(2) . . ?
C6 C1 P1 120.10(17) . . ?
C2 C1 P1 120.32(18) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2B 120.1 . . ?
C1 C2 H2B 120.1 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C8 C7 C12 119.97(19) . . ?
C8 C7 P1 117.06(16) . . ?
C12 C7 P1 122.91(16) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 119.7(2) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
N1 C13 C14 123.82(19) . . ?
N1 C13 P1 116.12(15) . . ?
C14 C13 P1 119.98(16) . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C17 C16 C15 118.39(19) . . ?
C17 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
N1 C17 C16 123.80(19) . . ?
N1 C17 P2 116.30(15) . . ?
C16 C17 P2 119.84(16) . . ?
C23 C18 C19 119.4(2) . . ?
C23 C18 P2 119.15(17) . . ?
C19 C18 P2 121.09(17) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C18 119.9(2) . . ?
C22 C23 H23A 120.1 . . ?
C18 C23 H23A 120.1 . . ?
C29 C24 C25 119.9(2) . . ?
C29 C24 P2 118.32(17) . . ?
C25 C24 P2 121.76(17) . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C24 119.8(2) . . ?
C28 C29 H29A 120.1 . . ?
C24 C29 H29A 120.1 . . ?
C35 C30 C31 119.7(2) . . ?
C35 C30 P3 122.84(16) . . ?
C31 C30 P3 117.38(16) . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 119.9(2) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C30 119.8(2) . . ?
C34 C35 H35A 120.1 . . ?
C30 C35 H35A 120.1 . . ?
C37 C36 C41 119.5(2) . . ?
C37 C36 P3 119.41(18) . . ?
C41 C36 P3 121.05(16) . . ?
C36 C37 C38 119.7(2) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C40 120.1(2) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C39 C40 C41 119.6(2) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 C36 120.4(2) . . ?
C40 C41 H41A 119.8 . . ?
C36 C41 H41A 119.8 . . ?
N2 C42 C43 123.52(18) . . ?
N2 C42 P3 117.42(15) . . ?
C43 C42 P3 119.05(16) . . ?
C44 C43 C42 118.5(2) . . ?
C44 C43 H43A 120.7 . . ?
C42 C43 H43A 120.7 . . ?
C43 C44 C45 119.20(19) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
C44 C45 C46 118.17(19) . . ?
C44 C45 H45A 120.9 . . ?
C46 C45 H45A 120.9 . . ?
N2 C46 C45 123.90(19) . . ?
N2 C46 P4 116.61(15) . . ?
C45 C46 P4 119.41(15) . . ?
C48 C47 C52 119.8(2) . . ?
C48 C47 P4 123.59(17) . . ?
C52 C47 P4 116.64(17) . . ?
C49 C48 C47 119.8(2) . . ?
C49 C48 H48A 120.1 . . ?
C47 C48 H48A 120.1 . . ?
C50 C49 C48 119.9(2) . . ?
C50 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C47 119.8(2) . . ?
C51 C52 H52A 120.1 . . ?
C47 C52 H52A 120.1 . . ?
C54 C53 C58 119.7(2) . . ?
C54 C53 P4 122.28(16) . . ?
C58 C53 P4 117.85(16) . . ?
C55 C54 C53 120.3(2) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C58 120.2(2) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
C57 C58 C53 119.9(2) . . ?
C57 C58 H58A 120.1 . . ?
C53 C58 H58A 120.1 . . ?

_refine_diff_density_max         0.621
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_300_K
_database_code_depnum_ccdc_archive 'CCDC 1872583'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0769(4)
_cell_length_b                   15.2036(4)
_cell_length_c                   16.9342(5)
_cell_angle_alpha                99.7454(10)
_cell_angle_beta                 109.6649(10)
_cell_angle_gamma                107.5342(9)
_cell_volume                     2882.51(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.80

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.368
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62400
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         27.129
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12727
_reflns_number_gt                6828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+14.4771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0082(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12727
_refine_ls_number_parameters     943
_refine_ls_number_restraints     720
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2349
_refine_ls_wR_factor_gt          0.2031
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.88816(10) -0.01202(7) 0.35844(9) 0.0501(3) Uani 1 1 d . . . . .
Mn2 Mn 0.88850(13) 0.48801(11) 0.85925(12) 0.0832(5) Uani 1 1 d . . . . .
Br1 Br 0.78200(7) -0.18773(5) 0.32214(6) 0.0539(3) Uani 1 1 d . . . . .
Br2 Br 1.10570(7) 0.04295(6) 0.42581(7) 0.0704(3) Uani 1 1 d . . . . .
Br3 Br 0.78280(9) 0.31194(8) 0.82260(7) 0.0730(3) Uani 1 1 d . . . . .
Br4 Br 1.10589(9) 0.54248(9) 0.92412(10) 0.0998(4) Uani 1 1 d . . . . .
P1 P 0.7493(3) -0.3589(2) -0.09381(18) 0.0865(9) Uani 1 1 d D . . . .
P2 P 0.7915(2) -0.04959(16) 0.13752(15) 0.0526(5) Uani 1 1 d . . . . .
P3 P 0.74861(18) 0.14035(13) 0.40646(13) 0.0422(4) Uani 1 1 d . . . . .
P4 P 0.79150(17) 0.45036(11) 0.63747(14) 0.0431(5) Uani 1 1 d . . . . .
O1 O 0.8173(8) -0.4171(7) -0.1072(5) 0.122(4) Uani 1 1 d . . . . .
O2 O 0.8476(5) 0.0038(4) 0.2320(4) 0.0523(13) Uani 1 1 d . . . . .
O3 O 0.8181(5) 0.0805(4) 0.3942(4) 0.0574(14) Uani 1 1 d . . . . .
O4 O 0.8505(7) 0.5040(5) 0.7346(5) 0.092(2) Uani 1 1 d . . . . .
N1 N 0.7887(6) -0.2065(5) 0.0348(4) 0.0548(17) Uani 1 1 d . . . . .
N2 N 0.7876(5) 0.2936(3) 0.5345(4) 0.0365(13) Uani 1 1 d . . . . .
C1 C 0.6033(11) -0.4308(10) -0.1110(10) 0.127(5) Uani 1 1 d . U . . .
C2 C 0.5575(15) -0.5301(15) -0.1565(17) 0.267(12) Uani 1 1 d . U . . .
H2B H 0.597234 -0.558263 -0.182069 0.320 Uiso 1 1 calc R U . . .
C3 C 0.4402(17) -0.5862(15) -0.1601(19) 0.289(12) Uani 1 1 d . U . . .
H3A H 0.411782 -0.653280 -0.180998 0.347 Uiso 1 1 calc R U . . .
C4 C 0.3764(13) -0.5489(13) -0.1368(15) 0.191(9) Uani 1 1 d . U . . .
H4A H 0.298935 -0.585783 -0.148448 0.229 Uiso 1 1 calc R U . . .
C5 C 0.4250(10) -0.4549(9) -0.0951(8) 0.088(3) Uani 1 1 d . U . . .
H5A H 0.380398 -0.427139 -0.075110 0.106 Uiso 1 1 calc R U . . .
C6 C 0.5335(10) -0.3974(8) -0.0800(8) 0.082(3) Uani 1 1 d . U . . .
H6A H 0.562746 -0.332803 -0.047315 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7539(15) -0.2679(12) -0.1575(10) 0.072(5) Uani 0.649(10) 1 d D U P A 1
C8 C 0.8330(14) -0.2408(13) -0.1974(14) 0.094(5) Uani 0.649(10) 1 d D U P A 1
H8A H 0.885419 -0.271748 -0.192026 0.112 Uiso 0.649(10) 1 calc R U P A 1
C9 C 0.8418(16) -0.1740(16) -0.2433(15) 0.108(6) Uani 0.649(10) 1 d D U P A 1
H9A H 0.897131 -0.162147 -0.267278 0.130 Uiso 0.649(10) 1 calc R U P A 1
C10 C 0.7654(15) -0.1239(14) -0.2533(13) 0.100(5) Uani 0.649(10) 1 d D U P A 1
H10A H 0.770973 -0.076521 -0.281738 0.120 Uiso 0.649(10) 1 calc R U P A 1
C11 C 0.6829(16) -0.1475(12) -0.2196(11) 0.094(5) Uani 0.649(10) 1 d D U P A 1
H11A H 0.632820 -0.114513 -0.223612 0.113 Uiso 0.649(10) 1 calc R U P A 1
C12 C 0.6730(15) -0.2203(12) -0.1792(11) 0.090(5) Uani 0.649(10) 1 d D U P A 1
H12A H 0.608485 -0.239892 -0.165164 0.108 Uiso 0.649(10) 1 calc R U P A 1
C7' C 0.713(2) -0.3158(17) -0.1773(12) 0.060(6) Uani 0.351(10) 1 d D U P A 2
C8' C 0.800(3) -0.2286(19) -0.1570(14) 0.064(7) Uani 0.351(10) 1 d D U P A 2
H8'A H 0.859148 -0.198228 -0.100564 0.077 Uiso 0.351(10) 1 calc R U P A 2
C9' C 0.796(3) -0.186(2) -0.2246(16) 0.090(9) Uani 0.351(10) 1 d D U P A 2
H9'A H 0.858824 -0.131878 -0.217839 0.109 Uiso 0.351(10) 1 calc R U P A 2
C10' C 0.696(2) -0.229(2) -0.3014(15) 0.084(8) Uani 0.351(10) 1 d D U P A 2
H10B H 0.687626 -0.198008 -0.344355 0.101 Uiso 0.351(10) 1 calc R U P A 2
C11' C 0.608(2) -0.316(2) -0.3187(16) 0.101(10) Uani 0.351(10) 1 d D U P A 2
H11B H 0.546778 -0.347474 -0.374452 0.121 Uiso 0.351(10) 1 calc R U P A 2
C12' C 0.612(2) -0.357(2) -0.2497(15) 0.107(11) Uani 0.351(10) 1 d D U P A 2
H12B H 0.548455 -0.408876 -0.254053 0.128 Uiso 0.351(10) 1 calc R U P A 2
C13 C 0.8278(7) -0.2746(6) 0.0171(5) 0.054(2) Uani 1 1 d . . . . .
C14 C 0.9246(8) -0.2821(7) 0.0769(6) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.947354 -0.332716 0.062194 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9860(8) -0.2154(7) 0.1568(5) 0.059(2) Uani 1 1 d . . . . .
H15A H 1.052328 -0.218450 0.197707 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9480(7) -0.1426(6) 0.1764(5) 0.0515(19) Uani 1 1 d . . . . .
H16A H 0.989739 -0.094356 0.230260 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8464(7) -0.1423(6) 0.1144(6) 0.0506(19) Uani 1 1 d . . . . .
C18 C 0.6416(15) -0.0996(14) 0.0856(12) 0.057(4) Uani 0.546(11) 1 d D U P B 1
C19 C 0.5799(15) -0.1288(18) 0.1342(13) 0.097(7) Uani 0.546(11) 1 d D U P B 1
H19A H 0.620778 -0.119566 0.193686 0.116 Uiso 0.546(11) 1 calc R U P B 1
C20 C 0.4570(16) -0.172(2) 0.0966(15) 0.117(8) Uani 0.546(11) 1 d D U P B 1
H20A H 0.413912 -0.184104 0.130189 0.141 Uiso 0.546(11) 1 calc R U P B 1
C21 C 0.4040(14) -0.1959(17) 0.0060(15) 0.103(7) Uani 0.546(11) 1 d D U P B 1
H21A H 0.325523 -0.238364 -0.023100 0.123 Uiso 0.546(11) 1 calc R U P B 1
C22 C 0.4618(13) -0.1596(14) -0.0432(13) 0.095(6) Uani 0.546(11) 1 d D U P B 1
H22A H 0.420076 -0.168340 -0.102411 0.114 Uiso 0.546(11) 1 calc R U P B 1
C23 C 0.5832(12) -0.1099(11) -0.0031(10) 0.064(4) Uani 0.546(11) 1 d D U P B 1
H23A H 0.624283 -0.084187 -0.034693 0.077 Uiso 0.546(11) 1 calc R U P B 1
C18' C 0.6278(15) -0.1191(14) 0.1069(16) 0.049(5) Uani 0.454(11) 1 d D U P B 2
C19' C 0.5829(12) -0.2134(12) 0.1105(12) 0.051(4) Uani 0.454(11) 1 d D U P B 2
H19B H 0.632301 -0.246767 0.124393 0.061 Uiso 0.454(11) 1 calc R U P B 2
C20' C 0.4646(13) -0.2577(14) 0.0934(15) 0.070(5) Uani 0.454(11) 1 d D U P B 2
H20B H 0.435158 -0.319560 0.097980 0.084 Uiso 0.454(11) 1 calc R U P B 2
C21' C 0.3914(14) -0.2088(14) 0.0696(15) 0.067(5) Uani 0.454(11) 1 d D U P B 2
H21B H 0.313682 -0.235270 0.062601 0.080 Uiso 0.454(11) 1 calc R U P B 2
C22' C 0.4330(14) -0.1221(14) 0.0566(18) 0.079(6) Uani 0.454(11) 1 d D U P B 2
H22B H 0.381699 -0.092475 0.034312 0.095 Uiso 0.454(11) 1 calc R U P B 2
C23' C 0.5509(13) -0.0773(12) 0.0760(14) 0.060(5) Uani 0.454(11) 1 d D U P B 2
H23B H 0.578161 -0.017169 0.067651 0.072 Uiso 0.454(11) 1 calc R U P B 2
C24 C 0.8218(12) 0.0336(10) 0.0768(9) 0.117(4) Uani 1 1 d D U . . .
C25 C 0.822(2) 0.0099(14) -0.0045(11) 0.227(8) Uani 1 1 d D U . . .
H25A H 0.809358 -0.053217 -0.032174 0.273 Uiso 1 1 calc R U . . .
C26 C 0.843(2) 0.0814(15) -0.0453(13) 0.222(8) Uani 1 1 d D U . . .
H26A H 0.839992 0.064881 -0.101672 0.266 Uiso 1 1 calc R U . . .
C27 C 0.8658(18) 0.1724(15) -0.0060(13) 0.181(7) Uani 1 1 d D U . . .
H27A H 0.879920 0.218141 -0.035257 0.217 Uiso 1 1 calc R U . . .
C28 C 0.8697(15) 0.2015(12) 0.0761(12) 0.157(6) Uani 1 1 d D U . . .
H28A H 0.883370 0.264661 0.103987 0.189 Uiso 1 1 calc R U . . .
C29 C 0.8514(10) 0.1277(9) 0.1133(10) 0.127(4) Uani 1 1 d D U . . .
H29A H 0.860875 0.145699 0.171411 0.152 Uiso 1 1 calc R U . . .
C30 C 0.6039(7) 0.0688(5) 0.3919(5) 0.0531(18) Uani 1 1 d . U . . .
C31 C 0.5559(12) -0.0253(8) 0.3461(12) 0.150(6) Uani 1 1 d . U . . .
H31A H 0.604054 -0.051575 0.329690 0.180 Uiso 1 1 calc R U . . .
C32 C 0.4448(13) -0.0842(10) 0.3223(14) 0.168(7) Uani 1 1 d . U . . .
H32A H 0.413684 -0.146597 0.284289 0.202 Uiso 1 1 calc R U . . .
C33 C 0.3776(10) -0.0487(8) 0.3563(9) 0.107(4) Uani 1 1 d . U . . .
H33A H 0.301397 -0.089318 0.344136 0.129 Uiso 1 1 calc R U . . .
C34 C 0.4212(9) 0.0440(8) 0.4069(8) 0.087(3) Uani 1 1 d . U . . .
H34A H 0.376464 0.067708 0.430299 0.104 Uiso 1 1 calc R U . . .
C35 C 0.5364(7) 0.1036(6) 0.4231(6) 0.065(2) Uani 1 1 d . U . . .
H35A H 0.566827 0.168329 0.455900 0.078 Uiso 1 1 calc R U . . .
C36 C 0.733(3) 0.202(2) 0.336(2) 0.032(4) Uani 0.426(12) 1 d . U P C 1
C37 C 0.8310(16) 0.2451(15) 0.3024(14) 0.048(4) Uani 0.426(12) 1 d . U P C 1
H37A H 0.891467 0.222490 0.312968 0.058 Uiso 0.426(12) 1 calc R U P C 1
C38 C 0.832(2) 0.315(2) 0.2574(18) 0.061(5) Uani 0.426(12) 1 d . U P C 1
H38A H 0.889495 0.330886 0.235312 0.073 Uiso 0.426(12) 1 calc R U P C 1
C39 C 0.759(2) 0.3602(14) 0.2442(17) 0.060(5) Uani 0.426(12) 1 d . U P C 1
H39A H 0.763119 0.405045 0.213062 0.072 Uiso 0.426(12) 1 calc R U P C 1
C40 C 0.6751(18) 0.3374(14) 0.2791(15) 0.065(5) Uani 0.426(12) 1 d . U P C 1
H40A H 0.619833 0.365653 0.268400 0.078 Uiso 0.426(12) 1 calc R U P C 1
C41 C 0.6712(15) 0.2733(12) 0.3298(12) 0.045(4) Uani 0.426(12) 1 d . U P C 1
H41A H 0.626947 0.274206 0.362644 0.054 Uiso 0.426(12) 1 calc R U P C 1
C36' C 0.740(3) 0.223(2) 0.328(2) 0.062(6) Uani 0.574(12) 1 d . U P C 2
C37' C 0.6276(19) 0.1586(18) 0.2472(13) 0.100(6) Uani 0.574(12) 1 d . U P C 2
H37B H 0.574897 0.098196 0.240876 0.120 Uiso 0.574(12) 1 calc R U P C 2
C38' C 0.619(3) 0.207(2) 0.1842(17) 0.140(10) Uani 0.574(12) 1 d . U P C 2
H38B H 0.552837 0.181069 0.130745 0.167 Uiso 0.574(12) 1 calc R U P C 2
C39' C 0.707(3) 0.295(3) 0.201(2) 0.116(7) Uani 0.574(12) 1 d . U P C 2
H39B H 0.701384 0.326484 0.157631 0.139 Uiso 0.574(12) 1 calc R U P C 2
C40' C 0.797(3) 0.334(2) 0.275(2) 0.102(7) Uani 0.574(12) 1 d . U P C 2
H40B H 0.850937 0.394820 0.284155 0.122 Uiso 0.574(12) 1 calc R U P C 2
C41' C 0.823(2) 0.2921(19) 0.3441(17) 0.099(6) Uani 0.574(12) 1 d . U P C 2
H41B H 0.894350 0.315507 0.393537 0.118 Uiso 0.574(12) 1 calc R U P C 2
C42 C 0.8275(6) 0.2237(4) 0.5154(4) 0.0333(14) Uani 1 1 d . . . . .
C43 C 0.9254(6) 0.2164(5) 0.5749(5) 0.0410(16) Uani 1 1 d . . . . .
H43A H 0.948607 0.165969 0.560704 0.049 Uiso 1 1 calc R U . . .
C44 C 0.9875(7) 0.2865(6) 0.6560(6) 0.056(2) Uani 1 1 d . . . . .
H44A H 1.055012 0.284559 0.696462 0.068 Uiso 1 1 calc R U . . .
C45 C 0.9499(7) 0.3591(5) 0.6773(5) 0.0512(19) Uani 1 1 d . . . . .
H45A H 0.990557 0.406661 0.731644 0.061 Uiso 1 1 calc R U . . .
C46 C 0.8488(6) 0.3581(4) 0.6143(5) 0.0341(14) Uani 1 1 d . . . . .
C47 C 0.801(2) 0.5174(12) 0.5521(13) 0.069(6) Uani 0.510(10) 1 d D U P D 1
C48 C 0.7389(16) 0.4742(12) 0.4624(11) 0.068(5) Uani 0.510(10) 1 d D U P D 1
H48A H 0.695951 0.407714 0.441732 0.082 Uiso 0.510(10) 1 calc R U P D 1
C49 C 0.7378(19) 0.5246(14) 0.4022(12) 0.091(6) Uani 0.510(10) 1 d D U P D 1
H49A H 0.697456 0.493309 0.342023 0.109 Uiso 0.510(10) 1 calc R U P D 1
C50 C 0.799(2) 0.6239(14) 0.4346(16) 0.105(7) Uani 0.510(10) 1 d D U P D 1
H50A H 0.796894 0.661067 0.396157 0.126 Uiso 0.510(10) 1 calc R U P D 1
C51 C 0.865(3) 0.6688(14) 0.5258(16) 0.101(8) Uani 0.510(10) 1 d D U P D 1
H51A H 0.911416 0.734654 0.545167 0.121 Uiso 0.510(10) 1 calc R U P D 1
C52 C 0.866(2) 0.6207(12) 0.5880(15) 0.096(6) Uani 0.510(10) 1 d D U P D 1
H52A H 0.904354 0.652305 0.648184 0.115 Uiso 0.510(10) 1 calc R U P D 1
C47' C 0.8410(16) 0.5378(10) 0.5939(9) 0.036(3) Uani 0.490(10) 1 d D U P D 2
C48' C 0.8599(13) 0.5207(9) 0.5182(9) 0.042(3) Uani 0.490(10) 1 d D U P D 2
H48B H 0.853883 0.459447 0.491702 0.050 Uiso 0.490(10) 1 calc R U P D 2
C49' C 0.8879(14) 0.5950(10) 0.4815(11) 0.053(4) Uani 0.490(10) 1 d D U P D 2
H49B H 0.907373 0.583885 0.433821 0.064 Uiso 0.490(10) 1 calc R U P D 2
C50' C 0.8876(19) 0.6847(11) 0.5137(11) 0.052(4) Uani 0.490(10) 1 d D U P D 2
H50B H 0.894421 0.730444 0.483602 0.063 Uiso 0.490(10) 1 calc R U P D 2
C51' C 0.8768(14) 0.7034(9) 0.5917(11) 0.050(4) Uani 0.490(10) 1 d D U P D 2
H51B H 0.885210 0.765554 0.617859 0.060 Uiso 0.490(10) 1 calc R U P D 2
C52' C 0.8539(16) 0.6335(9) 0.6334(10) 0.048(4) Uani 0.490(10) 1 d D U P D 2
H52B H 0.847004 0.648695 0.686424 0.057 Uiso 0.490(10) 1 calc R U P D 2
C53 C 0.630(4) 0.388(3) 0.597(3) 0.038(5) Uani 0.516(12) 1 d . U P D 1
C54 C 0.5852(17) 0.2988(12) 0.6062(13) 0.064(5) Uani 0.516(12) 1 d . U P D 1
H54A H 0.635043 0.267229 0.625931 0.077 Uiso 0.516(12) 1 calc R U P D 1
C55 C 0.4657(19) 0.2541(13) 0.5867(15) 0.061(5) Uani 0.516(12) 1 d . U P D 1
H55A H 0.436585 0.193455 0.593658 0.074 Uiso 0.516(12) 1 calc R U P D 1
C56 C 0.398(2) 0.2961(18) 0.5598(19) 0.076(6) Uani 0.516(12) 1 d . U P D 1
H56A H 0.317324 0.260731 0.536628 0.091 Uiso 0.516(12) 1 calc R U P D 1
C57 C 0.4409(17) 0.4024(15) 0.5629(17) 0.090(6) Uani 0.516(12) 1 d . U P D 1
H57A H 0.392933 0.437438 0.556042 0.107 Uiso 0.516(12) 1 calc R U P D 1
C58 C 0.5589(16) 0.4418(13) 0.5769(14) 0.073(5) Uani 0.516(12) 1 d . U P D 1
H58A H 0.590613 0.503771 0.573234 0.088 Uiso 0.516(12) 1 calc R U P D 1
C53' C 0.643(4) 0.393(4) 0.594(4) 0.049(6) Uani 0.484(12) 1 d . U P D 2
C54' C 0.5781(16) 0.3704(13) 0.5026(14) 0.067(5) Uani 0.484(12) 1 d . U P D 2
H54B H 0.618577 0.391115 0.468979 0.080 Uiso 0.484(12) 1 calc R U P D 2
C55' C 0.4585(17) 0.3191(13) 0.4605(16) 0.077(5) Uani 0.484(12) 1 d . U P D 2
H55B H 0.419634 0.310221 0.400820 0.093 Uiso 0.484(12) 1 calc R U P D 2
C56' C 0.401(2) 0.2839(17) 0.502(2) 0.104(8) Uani 0.484(12) 1 d . U P D 2
H56B H 0.319543 0.250201 0.474825 0.125 Uiso 0.484(12) 1 calc R U P D 2
C57' C 0.462(3) 0.297(2) 0.590(3) 0.105(9) Uani 0.484(12) 1 d . U P D 2
H57C H 0.420875 0.263777 0.618122 0.126 Uiso 0.484(12) 1 calc R U P D 2
C58' C 0.5761(17) 0.355(2) 0.6380(19) 0.081(6) Uani 0.484(12) 1 d . U P D 2
H58B H 0.609341 0.367853 0.698829 0.097 Uiso 0.484(12) 1 calc R U P D 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
Mn1 O3 2.011(5) . ?
Mn1 O2 2.100(6) . ?
Mn1 Br1 2.4652(13) . ?
Mn1 Br2 2.4805(14) . ?
Mn2 O1 2.040(7) 1_566 ?
Mn2 O4 2.074(9) . ?
Mn2 Br3 2.4682(19) . ?
Mn2 Br4 2.4791(18) . ?
P1 O1 1.471(7) . ?
P1 C7' 1.645(15) . ?
P1 C1 1.785(14) . ?
P1 C13 1.822(9) . ?
P1 C7 1.892(13) . ?
P2 O2 1.472(6) . ?
P2 C18 1.706(17) . ?
P2 C24 1.796(10) . ?
P2 C17 1.808(8) . ?
P2 C18' 1.916(18) . ?
P3 O3 1.503(5) . ?
P3 C36 1.64(2) . ?
P3 C30 1.783(9) . ?
P3 C42 1.792(7) . ?
P3 C36' 1.97(2) . ?
P4 O4 1.509(8) . ?
P4 C53' 1.69(5) . ?
P4 C47' 1.693(14) . ?
P4 C46 1.824(6) . ?
P4 C53 1.85(4) . ?
P4 C47 1.920(17) . ?
N1 C13 1.319(9) . ?
N1 C17 1.328(10) . ?
N2 C46 1.334(9) . ?
N2 C42 1.356(7) . ?
C1 C6 1.371(15) . ?
C1 C2 1.41(2) . ?
C2 C3 1.49(3) . ?
C3 C4 1.27(2) . ?
C4 C5 1.324(19) . ?
C5 C6 1.332(15) . ?
C7 C8 1.415(16) . ?
C7 C12 1.439(15) . ?
C8 C9 1.381(15) . ?
C9 C10 1.413(16) . ?
C10 C11 1.367(15) . ?
C11 C12 1.392(15) . ?
C7' C12' 1.336(17) . ?
C7' C8' 1.359(18) . ?
C8' C9' 1.398(17) . ?
C9' C10' 1.373(18) . ?
C10' C11' 1.375(18) . ?
C11' C12' 1.401(17) . ?
C13 C14 1.380(11) . ?
C14 C15 1.348(12) . ?
C15 C16 1.378(10) . ?
C16 C17 1.391(10) . ?
C18 C19 1.371(15) . ?
C18 C23 1.394(16) . ?
C19 C20 1.397(16) . ?
C20 C21 1.382(17) . ?
C21 C22 1.377(17) . ?
C22 C23 1.389(15) . ?
C18' C23' 1.354(16) . ?
C18' C19' 1.397(16) . ?
C19' C20' 1.392(15) . ?
C20' C21' 1.379(16) . ?
C21' C22' 1.352(16) . ?
C22' C23' 1.377(16) . ?
C24 C29 1.336(14) . ?
C24 C25 1.367(14) . ?
C25 C26 1.392(15) . ?
C26 C27 1.322(16) . ?
C27 C28 1.363(15) . ?
C28 C29 1.375(13) . ?
C30 C31 1.341(12) . ?
C30 C35 1.357(12) . ?
C31 C32 1.332(18) . ?
C32 C33 1.38(2) . ?
C33 C34 1.351(16) . ?
C34 C35 1.407(12) . ?
C36 C41 1.53(4) . ?
C36 C37 1.58(4) . ?
C37 C38 1.41(3) . ?
C38 C39 1.32(4) . ?
C39 C40 1.40(3) . ?
C40 C41 1.40(2) . ?
C36' C41' 1.18(3) . ?
C36' C37' 1.52(4) . ?
C37' C38' 1.39(3) . ?
C38' C39' 1.39(4) . ?
C39' C40' 1.29(4) . ?
C40' C41' 1.41(3) . ?
C42 C43 1.386(9) . ?
C43 C44 1.383(11) . ?
C44 C45 1.380(11) . ?
C45 C46 1.385(10) . ?
C47 C48 1.382(17) . ?
C47 C52 1.44(2) . ?
C48 C49 1.375(15) . ?
C49 C50 1.385(17) . ?
C50 C51 1.410(17) . ?
C51 C52 1.380(17) . ?
C47' C48' 1.383(15) . ?
C47' C52' 1.427(18) . ?
C48' C49' 1.391(14) . ?
C49' C50' 1.383(16) . ?
C50' C51' 1.365(16) . ?
C51' C52' 1.387(14) . ?
C53 C54 1.37(5) . ?
C53 C58 1.41(6) . ?
C54 C55 1.40(3) . ?
C55 C56 1.25(3) . ?
C56 C57 1.53(3) . ?
C57 C58 1.39(2) . ?
C53' C58' 1.39(5) . ?
C53' C54' 1.42(6) . ?
C54' C55' 1.37(3) . ?
C55' C56' 1.27(4) . ?
C56' C57' 1.37(5) . ?
C57' C58' 1.35(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O2 93.4(2) . . ?
O3 Mn1 Br1 120.19(18) . . ?
O2 Mn1 Br1 100.78(14) . . ?
O3 Mn1 Br2 117.46(18) . . ?
O2 Mn1 Br2 104.60(16) . . ?
Br1 Mn1 Br2 114.33(5) . . ?
O1 Mn2 O4 92.4(3) 1_566 . ?
O1 Mn2 Br3 121.1(3) 1_566 . ?
O4 Mn2 Br3 100.91(19) . . ?
O1 Mn2 Br4 118.1(3) 1_566 . ?
O4 Mn2 Br4 103.0(2) . . ?
Br3 Mn2 Br4 114.12(7) . . ?
O1 P1 C7' 109.1(10) . . ?
O1 P1 C1 113.0(6) . . ?
C7' P1 C1 96.9(10) . . ?
O1 P1 C13 108.9(4) . . ?
C7' P1 C13 118.6(9) . . ?
C1 P1 C13 110.0(5) . . ?
O1 P1 C7 112.4(7) . . ?
C1 P1 C7 112.9(8) . . ?
C13 P1 C7 98.6(6) . . ?
O2 P2 C18 118.9(7) . . ?
O2 P2 C24 109.1(5) . . ?
C18 P2 C24 99.5(7) . . ?
O2 P2 C17 111.2(3) . . ?
C18 P2 C17 108.2(7) . . ?
C24 P2 C17 109.1(4) . . ?
O2 P2 C18' 107.8(8) . . ?
C24 P2 C18' 115.0(7) . . ?
C17 P2 C18' 104.6(7) . . ?
O3 P3 C36 111.7(14) . . ?
O3 P3 C30 112.6(3) . . ?
C36 P3 C30 106.5(11) . . ?
O3 P3 C42 107.9(3) . . ?
C36 P3 C42 108.4(12) . . ?
C30 P3 C42 109.6(3) . . ?
O3 P3 C36' 111.9(11) . . ?
C30 P3 C36' 109.8(10) . . ?
C42 P3 C36' 104.7(10) . . ?
O4 P4 C53' 116(2) . . ?
O4 P4 C47' 102.0(6) . . ?
C53' P4 C47' 114.5(19) . . ?
O4 P4 C46 109.9(3) . . ?
C53' P4 C46 106.5(19) . . ?
C47' P4 C46 107.6(6) . . ?
O4 P4 C53 113.0(15) . . ?
C46 P4 C53 107.1(16) . . ?
O4 P4 C47 121.1(6) . . ?
C46 P4 C47 104.0(7) . . ?
C53 P4 C47 100.5(18) . . ?
P1 O1 Mn2 171.4(6) . 1_544 ?
P2 O2 Mn1 144.0(3) . . ?
P3 O3 Mn1 170.5(4) . . ?
P4 O4 Mn2 144.4(4) . . ?
C13 N1 C17 117.7(7) . . ?
C46 N2 C42 116.8(6) . . ?
C6 C1 C2 117.0(14) . . ?
C6 C1 P1 124.8(10) . . ?
C2 C1 P1 118.1(11) . . ?
C1 C2 C3 114.4(15) . . ?
C4 C3 C2 125(2) . . ?
C3 C4 C5 116.9(18) . . ?
C4 C5 C6 124.3(14) . . ?
C5 C6 C1 121.9(12) . . ?
C8 C7 C12 108.5(12) . . ?
C8 C7 P1 125.2(11) . . ?
C12 C7 P1 126.1(12) . . ?
C9 C8 C7 127.8(15) . . ?
C8 C9 C10 119.0(16) . . ?
C11 C10 C9 117.5(15) . . ?
C10 C11 C12 120.8(14) . . ?
C11 C12 C7 125.6(15) . . ?
C12' C7' C8' 126.2(17) . . ?
C12' C7' P1 126.0(17) . . ?
C8' C7' P1 107.7(15) . . ?
C7' C8' C9' 117.2(18) . . ?
C10' C9' C8' 116.7(19) . . ?
C9' C10' C11' 123.9(18) . . ?
C10' C11' C12' 118.0(19) . . ?
C7' C12' C11' 116.0(18) . . ?
N1 C13 C14 123.3(8) . . ?
N1 C13 P1 116.4(6) . . ?
C14 C13 P1 120.3(6) . . ?
C15 C14 C13 119.4(8) . . ?
C14 C15 C16 118.4(7) . . ?
C15 C16 C17 119.0(8) . . ?
N1 C17 C16 122.1(7) . . ?
N1 C17 P2 117.1(6) . . ?
C16 C17 P2 120.7(7) . . ?
C19 C18 C23 120.8(16) . . ?
C19 C18 P2 117.9(14) . . ?
C23 C18 P2 121.3(12) . . ?
C18 C19 C20 121.7(17) . . ?
C21 C20 C19 115.5(16) . . ?
C22 C21 C20 123.1(17) . . ?
C21 C22 C23 119.2(15) . . ?
C22 C23 C18 118.1(15) . . ?
C23' C18' C19' 118.1(15) . . ?
C23' C18' P2 118.9(13) . . ?
C19' C18' P2 122.9(12) . . ?
C20' C19' C18' 120.3(14) . . ?
C21' C20' C19' 119.2(14) . . ?
C22' C21' C20' 119.8(15) . . ?
C21' C22' C23' 120.5(14) . . ?
C18' C23' C22' 121.4(14) . . ?
C29 C24 C25 115.1(12) . . ?
C29 C24 P2 119.4(9) . . ?
C25 C24 P2 125.4(11) . . ?
C24 C25 C26 119.1(15) . . ?
C27 C26 C25 121.6(16) . . ?
C26 C27 C28 122.3(16) . . ?
C27 C28 C29 113.1(15) . . ?
C24 C29 C28 128.4(14) . . ?
C31 C30 C35 116.6(10) . . ?
C31 C30 P3 119.2(9) . . ?
C35 C30 P3 124.2(6) . . ?
C32 C31 C30 125.3(13) . . ?
C31 C32 C33 117.4(13) . . ?
C34 C33 C32 120.9(11) . . ?
C33 C34 C35 118.0(11) . . ?
C30 C35 C34 121.4(9) . . ?
C41 C36 C37 102.6(16) . . ?
C41 C36 P3 127(2) . . ?
C37 C36 P3 123(2) . . ?
C38 C37 C36 124.2(19) . . ?
C39 C38 C37 125(2) . . ?
C38 C39 C40 117.0(18) . . ?
C39 C40 C41 122.3(17) . . ?
C40 C41 C36 126.2(18) . . ?
C41' C36' C37' 136(2) . . ?
C41' C36' P3 119(2) . . ?
C37' C36' P3 102.6(16) . . ?
C38' C37' C36' 107(2) . . ?
C39' C38' C37' 120(2) . . ?
C40' C39' C38' 121(2) . . ?
C39' C40' C41' 127(3) . . ?
C36' C41' C40' 108(3) . . ?
N2 C42 C43 123.0(6) . . ?
N2 C42 P3 116.6(5) . . ?
C43 C42 P3 120.4(5) . . ?
C44 C43 C42 118.0(6) . . ?
C45 C44 C43 120.5(7) . . ?
C44 C45 C46 117.1(7) . . ?
N2 C46 C45 124.7(6) . . ?
N2 C46 P4 115.3(5) . . ?
C45 C46 P4 120.1(5) . . ?
C48 C47 C52 120.8(15) . . ?
C48 C47 P4 123.7(12) . . ?
C52 C47 P4 115.1(13) . . ?
C49 C48 C47 123.2(16) . . ?
C48 C49 C50 117.4(16) . . ?
C49 C50 C51 120.1(16) . . ?
C52 C51 C50 123.8(17) . . ?
C51 C52 C47 114.5(17) . . ?
C48' C47' C52' 118.0(12) . . ?
C48' C47' P4 124.0(11) . . ?
C52' C47' P4 117.8(11) . . ?
C47' C48' C49' 120.1(12) . . ?
C50' C49' C48' 122.1(13) . . ?
C51' C50' C49' 117.2(13) . . ?
C50' C51' C52' 122.7(13) . . ?
C51' C52' C47' 119.2(13) . . ?
C54 C53 C58 120(3) . . ?
C54 C53 P4 119(4) . . ?
C58 C53 P4 119(3) . . ?
C53 C54 C55 121(3) . . ?
C56 C55 C54 119.6(18) . . ?
C55 C56 C57 123(2) . . ?
C58 C57 C56 113.6(17) . . ?
C57 C58 C53 120(2) . . ?
C58' C53' C54' 114(4) . . ?
C58' C53' P4 127(4) . . ?
C54' C53' P4 119(3) . . ?
C55' C54' C53' 124(3) . . ?
C56' C55' C54' 121(3) . . ?
C55' C56' C57' 118(3) . . ?
C58' C57' C56' 125(3) . . ?
C57' C58' C53' 118(4) . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_400_K
_database_code_depnum_ccdc_archive 'CCDC 1872587'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4577(17)
_cell_length_b                   12.4576(19)
_cell_length_c                   12.4979(18)
_cell_angle_alpha                85.451(5)
_cell_angle_beta                 68.607(5)
_cell_angle_gamma                82.521(6)
_cell_volume                     1502.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    400(2)
_cell_measurement_reflns_used    7715
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.232
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      400(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25651
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.1537
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5225
_reflns_number_gt                3446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+1.1274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5225
_refine_ls_number_parameters     334
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.14331(8) 1.01608(5) 0.78613(5) 0.0879(3) Uani 1 1 d . . . . .
Br2 Br -0.14759(11) 0.85605(6) 1.09135(6) 0.1153(3) Uani 1 1 d . . . . .
Mn1 Mn -0.05718(8) 0.85720(6) 0.88040(7) 0.0653(3) Uani 1 1 d . . . . .
P2 P 0.78188(13) 0.68687(10) 0.78311(12) 0.0581(3) Uani 1 1 d . . . . .
P1 P 0.29068(15) 0.76539(13) 0.74002(14) 0.0743(4) Uani 1 1 d . . . . .
N1 N 0.5269(4) 0.7416(3) 0.7798(3) 0.0548(9) Uani 1 1 d . . . . .
O2 O 0.8716(4) 0.7274(3) 0.8363(4) 0.0847(12) Uani 1 1 d . . . . .
C1 C 0.6094(5) 0.7585(4) 0.8361(4) 0.0565(12) Uani 1 1 d . . . . .
O1 O 0.1463(4) 0.8119(4) 0.8055(5) 0.1110(16) Uani 1 1 d . . . . .
C4 C 0.3521(6) 0.8658(4) 0.9037(5) 0.0728(15) Uani 1 1 d . . . . .
H4A H 0.263937 0.902869 0.924541 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4003(5) 0.7944(4) 0.8141(4) 0.0596(12) Uani 1 1 d . . . . .
C3 C 0.4377(6) 0.8798(5) 0.9603(6) 0.0831(18) Uani 1 1 d . . . . .
H3A H 0.407496 0.926382 1.021340 0.100 Uiso 1 1 calc R U . . .
C2 C 0.5675(6) 0.8261(4) 0.9279(5) 0.0696(14) Uani 1 1 d . . . . .
H2B H 0.626215 0.834751 0.966598 0.084 Uiso 1 1 calc R U . . .
C15 C 0.9318(18) 0.7525(12) 0.4009(9) 0.211(8) Uani 1 1 d . . . . .
H15A H 0.977670 0.764885 0.322598 0.253 Uiso 1 1 calc R U . . .
C25 C 0.2440(13) 0.5621(6) 0.8313(7) 0.149(4) Uani 1 1 d D . . . .
H25A H 0.191687 0.597896 0.898500 0.179 Uiso 1 1 calc R U . . .
C21 C 0.4342(18) 0.8952(9) 0.3730(9) 0.160(5) Uani 1 1 d . . . . .
H21A H 0.459801 0.923179 0.297804 0.192 Uiso 1 1 calc R U . . .
C11 C 0.6672(11) 0.4950(6) 0.8171(14) 0.201(7) Uani 1 1 d . . . . .
H11A H 0.592604 0.534495 0.803305 0.241 Uiso 1 1 calc R U . . .
C26 C 0.2534(12) 0.4518(7) 0.8354(9) 0.145(4) Uani 1 1 d D . . . .
H26A H 0.202464 0.416098 0.902711 0.174 Uiso 1 1 calc R U . . .
C20 C 0.5329(12) 0.8633(7) 0.4208(7) 0.124(3) Uani 1 1 d . . . . .
H20A H 0.626058 0.867893 0.378679 0.149 Uiso 1 1 calc R U . . .
C12 C 0.8411(6) 0.7064(5) 0.6316(5) 0.0732(15) Uani 1 1 d . . . . .
C8 C 0.8747(17) 0.3754(9) 0.8651(8) 0.172(6) Uani 1 1 d . . . . .
H8A H 0.946820 0.334748 0.881586 0.207 Uiso 1 1 calc R U . . .
C10 C 0.6688(17) 0.3832(9) 0.835(2) 0.289(12) Uani 1 1 d . . . . .
H10A H 0.599498 0.347327 0.828224 0.347 Uiso 1 1 calc R U . . .
C19 C 0.4900(9) 0.8246(6) 0.5324(6) 0.100(2) Uani 1 1 d . . . . .
H19A H 0.555902 0.801235 0.565360 0.119 Uiso 1 1 calc R U . . .
C6 C 0.7691(7) 0.5466(5) 0.8194(6) 0.0848(18) Uani 1 1 d . . . . .
C16 C 0.908(3) 0.6522(13) 0.4415(11) 0.371(19) Uani 1 1 d . . . . .
H16A H 0.922737 0.596952 0.391070 0.445 Uiso 1 1 calc R U . . .
C24 C 0.3053(6) 0.6227(6) 0.7367(6) 0.0884(19) Uani 1 1 d D . . . .
C29 C 0.385(2) 0.5644(8) 0.6466(10) 0.335(16) Uani 1 1 d D . . . .
H29A H 0.436920 0.599884 0.579543 0.402 Uiso 1 1 calc R U . . .
C9 C 0.7714(19) 0.3293(9) 0.8612(14) 0.198(9) Uani 1 1 d . . . . .
H9A H 0.769980 0.255250 0.877803 0.237 Uiso 1 1 calc R U . . .
C18 C 0.3545(7) 0.8192(6) 0.5967(6) 0.0878(18) Uani 1 1 d . . . . .
C23 C 0.2615(12) 0.8495(13) 0.5429(10) 0.206(7) Uani 1 1 d . . . . .
H23A H 0.167966 0.844619 0.582992 0.248 Uiso 1 1 calc R U . . .
C13 C 0.8492(12) 0.8095(7) 0.5831(6) 0.133(3) Uani 1 1 d . . . . .
H13A H 0.823550 0.867090 0.632308 0.159 Uiso 1 1 calc R U . . .
C7 C 0.8746(10) 0.4869(6) 0.8439(7) 0.119(3) Uani 1 1 d . . . . .
H7A H 0.947385 0.521029 0.846481 0.143 Uiso 1 1 calc R U . . .
C14 C 0.8920(13) 0.8328(10) 0.4685(8) 0.154(4) Uani 1 1 d . . . . .
H14A H 0.892502 0.903976 0.439781 0.185 Uiso 1 1 calc R U . . .
C22 C 0.3040(19) 0.8860(18) 0.4333(13) 0.261(11) Uani 1 1 d . . . . .
H22A H 0.238767 0.905616 0.398859 0.313 Uiso 1 1 calc R U . . .
C17 C 0.862(2) 0.6300(8) 0.5598(9) 0.253(10) Uani 1 1 d . . . . .
H17A H 0.845440 0.559789 0.587841 0.303 Uiso 1 1 calc R U . . .
C27 C 0.3333(16) 0.3942(9) 0.7458(11) 0.218(8) Uani 1 1 d D . . . .
H27A H 0.347452 0.318917 0.749117 0.261 Uiso 1 1 calc R U . . .
C28 C 0.392(3) 0.4538(8) 0.6498(11) 0.41(2) Uani 1 1 d D U . . .
H28A H 0.440349 0.417808 0.581868 0.494 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
Br1 Mn1 2.4611(10) . ?
Br2 Mn1 2.4543(11) . ?
Mn1 O1 2.010(4) . ?
Mn1 O2 2.056(4) 1_455 ?
P2 O2 1.487(4) . ?
P2 C12 1.772(6) . ?
P2 C6 1.780(6) . ?
P2 C1 1.814(5) . ?
P1 O1 1.494(4) . ?
P1 C18 1.777(7) . ?
P1 C24 1.767(7) . ?
P1 C5 1.800(5) . ?
N1 C5 1.331(6) . ?
N1 C1 1.342(6) . ?
C1 C2 1.381(7) . ?
C4 C3 1.361(8) . ?
C4 C5 1.389(7) . ?
C4 H4A 0.9300 . ?
C3 C2 1.364(8) . ?
C3 H3A 0.9300 . ?
C2 H2B 0.9300 . ?
C15 C14 1.286(14) . ?
C15 C16 1.33(2) . ?
C15 H15A 0.9300 . ?
C25 C24 1.346(7) . ?
C25 C26 1.363(8) . ?
C25 H25A 0.9300 . ?
C21 C22 1.31(2) . ?
C21 C20 1.374(15) . ?
C21 H21A 0.9300 . ?
C11 C6 1.325(12) . ?
C11 C10 1.392(13) . ?
C11 H11A 0.9300 . ?
C26 C27 1.324(8) . ?
C26 H26A 0.9300 . ?
C20 C19 1.368(10) . ?
C20 H20A 0.9300 . ?
C12 C17 1.302(11) . ?
C12 C13 1.375(10) . ?
C8 C9 1.31(2) . ?
C8 C7 1.393(13) . ?
C8 H8A 0.9300 . ?
C10 C9 1.32(2) . ?
C10 H10A 0.9300 . ?
C19 C18 1.358(10) . ?
C19 H19A 0.9300 . ?
C6 C7 1.364(10) . ?
C16 C17 1.395(16) . ?
C16 H16A 0.9300 . ?
C24 C29 1.333(8) . ?
C29 C28 1.368(8) . ?
C29 H29A 0.9300 . ?
C9 H9A 0.9300 . ?
C18 C23 1.371(11) . ?
C23 C22 1.338(17) . ?
C23 H23A 0.9300 . ?
C13 C14 1.356(11) . ?
C13 H13A 0.9300 . ?
C7 H7A 0.9300 . ?
C14 H14A 0.9300 . ?
C22 H22A 0.9300 . ?
C17 H17A 0.9300 . ?
C27 C28 1.345(9) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 98.02(18) . 1_455 ?
O1 Mn1 Br2 115.90(16) . . ?
O2 Mn1 Br2 105.98(13) 1_455 . ?
O1 Mn1 Br1 114.07(18) . . ?
O2 Mn1 Br1 105.08(12) 1_455 . ?
Br2 Mn1 Br1 115.17(4) . . ?
O2 P2 C12 113.4(3) . . ?
O2 P2 C6 109.4(3) . . ?
C12 P2 C6 109.4(3) . . ?
O2 P2 C1 110.6(2) . . ?
C12 P2 C1 105.6(2) . . ?
C6 P2 C1 108.3(3) . . ?
O1 P1 C18 112.6(3) . . ?
O1 P1 C24 111.9(3) . . ?
C18 P1 C24 108.9(3) . . ?
O1 P1 C5 108.5(3) . . ?
C18 P1 C5 109.1(3) . . ?
C24 P1 C5 105.7(3) . . ?
C5 N1 C1 117.5(4) . . ?
P2 O2 Mn1 148.5(3) . 1_655 ?
N1 C1 C2 122.8(5) . . ?
N1 C1 P2 115.4(3) . . ?
C2 C1 P2 121.7(4) . . ?
P1 O1 Mn1 170.8(3) . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 P1 116.0(4) . . ?
C4 C5 P1 120.9(4) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 H2B 120.9 . . ?
C1 C2 H2B 120.9 . . ?
C14 C15 C16 121.0(11) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C24 C25 C26 124.5(9) . . ?
C24 C25 H25A 117.8 . . ?
C26 C25 H25A 117.8 . . ?
C22 C21 C20 119.9(11) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C6 C11 C10 121.7(12) . . ?
C6 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C27 C26 C25 121.6(10) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C19 C20 C21 118.0(10) . . ?
C19 C20 H20A 121.0 . . ?
C21 C20 H20A 121.0 . . ?
C17 C12 C13 115.0(7) . . ?
C17 C12 P2 124.4(7) . . ?
C13 C12 P2 120.0(5) . . ?
C9 C8 C7 118.5(13) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C9 C10 C11 118.2(15) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
C20 C19 C18 122.2(8) . . ?
C20 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
C11 C6 C7 117.7(7) . . ?
C11 C6 P2 123.8(6) . . ?
C7 C6 P2 118.3(6) . . ?
C15 C16 C17 119.8(13) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C29 C24 C25 113.5(8) . . ?
C29 C24 P1 124.8(6) . . ?
C25 C24 P1 121.4(5) . . ?
C24 C29 C28 121.9(10) . . ?
C24 C29 H29A 119.0 . . ?
C28 C29 H29A 119.0 . . ?
C8 C9 C10 122.9(12) . . ?
C8 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C19 C18 C23 116.9(8) . . ?
C19 C18 P1 125.0(5) . . ?
C23 C18 P1 117.9(8) . . ?
C22 C23 C18 120.7(12) . . ?
C22 C23 H23A 119.7 . . ?
C18 C23 H23A 119.7 . . ?
C14 C13 C12 124.4(9) . . ?
C14 C13 H13A 117.8 . . ?
C12 C13 H13A 117.8 . . ?
C6 C7 C8 120.8(11) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C15 C14 C13 117.4(10) . . ?
C15 C14 H14A 121.3 . . ?
C13 C14 H14A 121.3 . . ?
C21 C22 C23 122.3(12) . . ?
C21 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C12 C17 C16 120.9(12) . . ?
C12 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C26 C27 C28 114.3(11) . . ?
C26 C27 H27A 122.8 . . ?
C28 C27 H27A 122.8 . . ?
C27 C28 C29 123.6(11) . . ?
C27 C28 H28A 118.2 . . ?
C29 C28 H28A 118.2 . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_260_K
_database_code_depnum_ccdc_archive 'CCDC 1872582'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H46 Br4 Mn2 N2 O4 P4'
_chemical_formula_weight         1388.37

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1370(12)
_cell_length_b                   15.1638(11)
_cell_length_c                   16.7360(12)
_cell_angle_alpha                99.164(3)
_cell_angle_beta                 110.439(3)
_cell_angle_gamma                107.866(3)
_cell_volume                     2837.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    9080
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.421
_shelx_estimated_absorpt_T_min   0.341
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57348
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             9745
_reflns_number_gt                6918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1330P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9745
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.22404(5) 0.44696(4) 0.43047(4) 0.04207(19) Uani 1 1 d . . . . .
Br3 Br 0.21291(5) 0.93337(4) 0.93205(4) 0.04219(19) Uani 1 1 d . . . . .
Br4 Br -0.10548(5) 0.69822(5) 0.82135(4) 0.0525(2) Uani 1 1 d . . . . .
Br2 Br -0.10954(5) 0.21825(5) 0.31105(5) 0.0559(2) Uani 1 1 d . . . . .
Mn1 Mn 0.10924(7) 0.26996(6) 0.37799(6) 0.0370(2) Uani 1 1 d . . . . .
Mn2 Mn 0.11419(7) 0.75508(6) 0.89335(6) 0.0407(3) Uani 1 1 d . . . . .
P2 P 0.19599(12) 0.28858(9) 0.60239(9) 0.0307(3) Uani 1 1 d . . . . .
P3 P 0.24035(13) 0.59283(10) 0.84528(9) 0.0328(3) Uani 1 1 d . . . . .
P4 P 0.22151(12) -0.19319(10) 0.11799(9) 0.0312(3) Uani 1 1 d . . . . .
P1 P 0.25699(13) 0.12382(10) 0.33812(9) 0.0349(4) Uani 1 1 d . . . . .
O4 O 0.1520(3) -0.2603(3) 0.0239(3) 0.0420(10) Uani 1 1 d . . . . .
O2 O 0.1468(4) 0.2449(3) 0.5028(2) 0.0424(10) Uani 1 1 d . . . . .
N2 N 0.2017(4) 0.4434(3) 0.7115(3) 0.0287(10) Uani 1 1 d . . . . .
O3 O 0.1724(4) 0.6519(3) 0.8608(3) 0.0466(10) Uani 1 1 d . . . . .
N1 N 0.2209(4) -0.0341(3) 0.2150(3) 0.0285(10) Uani 1 1 d . . . . .
O1 O 0.1861(4) 0.1835(3) 0.3447(2) 0.0470(10) Uani 1 1 d . . . . .
C41 C 0.1408(4) 0.3801(4) 0.6288(3) 0.0305(12) Uani 1 1 d . . . . .
C31 C 0.1035(5) 0.0294(4) 0.6482(5) 0.0538(17) Uani 1 1 d . . . . .
H31A H 0.086672 -0.034075 0.618218 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1600(4) -0.1039(4) 0.1356(3) 0.0291(11) Uani 1 1 d . . . . .
C14 C 0.0112(5) -0.0409(4) 0.0886(3) 0.0325(12) Uani 1 1 d . . . . .
H14A H -0.059805 -0.043929 0.047160 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0547(4) -0.1112(4) 0.0720(3) 0.0317(12) Uani 1 1 d . . . . .
H13A H 0.013571 -0.162076 0.019032 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4222(5) -0.0351(4) 0.1472(4) 0.0447(15) Uani 1 1 d . . . . .
H6A H 0.373610 -0.001158 0.133039 0.054 Uiso 1 1 calc R U . . .
C1 C 0.3760(5) -0.1304(4) 0.1488(3) 0.0335(12) Uani 1 1 d . . . . .
C44 C 0.0632(5) 0.5197(4) 0.6724(3) 0.0361(13) Uani 1 1 d . . . . .
H44A H 0.039036 0.568713 0.688409 0.043 Uiso 1 1 calc R U . . .
C42 C 0.0397(5) 0.3819(4) 0.5661(4) 0.0361(13) Uani 1 1 d . . . . .
H42A H -0.001306 0.335756 0.510110 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1615(4) 0.5119(3) 0.7318(3) 0.0292(11) Uani 1 1 d . . . . .
C29 C 0.1520(4) 0.1964(4) 0.6530(3) 0.0319(12) Uani 1 1 d . . . . .
C46 C 0.3880(5) 0.6667(4) 0.8657(4) 0.0400(14) Uani 1 1 d . . . . .
C4 C 0.6124(6) -0.0418(6) 0.1871(5) 0.0582(19) Uani 1 1 d . . . . .
H4B H 0.691848 -0.012411 0.199581 0.070 Uiso 1 1 calc R U . . .
C15 C 0.0754(5) 0.0334(4) 0.1678(3) 0.0313(12) Uani 1 1 d . . . . .
H15A H 0.050559 0.083351 0.179346 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1048(5) 0.0510(5) 0.7313(5) 0.0527(17) Uani 1 1 d . . . . .
H32A H 0.091973 0.002358 0.758527 0.063 Uiso 1 1 calc R U . . .
C30 C 0.1275(5) 0.1027(4) 0.6091(4) 0.0437(14) Uani 1 1 d . . . . .
H30A H 0.126967 0.088265 0.552823 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1769(5) 0.0327(4) 0.2298(3) 0.0297(11) Uani 1 1 d . . . . .
C54 C 0.3163(6) 0.3988(5) 0.9734(4) 0.0577(18) Uani 1 1 d . . . . .
H54A H 0.367261 0.366533 0.980865 0.069 Uiso 1 1 calc R U . . .
C43 C 0.0012(5) 0.4519(4) 0.5876(3) 0.0387(13) Uani 1 1 d . . . . .
H43A H -0.065910 0.454586 0.546160 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2726(6) -0.2101(5) 0.2887(4) 0.0598(18) Uani 1 1 d . . . . .
H11A H 0.314639 -0.143177 0.308481 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5685(6) -0.1345(6) 0.1895(5) 0.075(2) Uani 1 1 d . . . . .
H3A H 0.617434 -0.168177 0.203922 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5476(7) 0.3542(5) 0.3868(5) 0.076(2) Uani 1 1 d . . . . .
H21A H 0.571111 0.421292 0.401629 0.091 Uiso 1 1 calc R U . . .
C57 C 0.1658(6) 0.4941(5) 0.9510(5) 0.0598(19) Uani 1 1 d . . . . .
H57A H 0.114546 0.526082 0.944095 0.072 Uiso 1 1 calc R U . . .
C01U C 0.2059(8) -0.3586(7) 0.3207(7) 0.088(3) Uani 1 1 d . . . . .
H01A H 0.203895 -0.392661 0.362017 0.106 Uiso 1 1 calc R U . . .
C20 C 0.6259(7) 0.3143(6) 0.3801(5) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.702298 0.354186 0.391674 0.087 Uiso 1 1 calc R U . . .
C18 C 0.4778(6) 0.1566(5) 0.3422(5) 0.0608(19) Uani 1 1 d . . . . .
H18A H 0.454897 0.089574 0.327586 0.073 Uiso 1 1 calc R U . . .
C48 C 0.5650(6) 0.6992(5) 0.8431(5) 0.0599(19) Uani 1 1 d . . . . .
H48A H 0.607486 0.680278 0.814505 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2776(5) 0.0610(4) 0.4210(4) 0.0393(13) Uani 1 1 d . . . . .
C56 C 0.1608(7) 0.4253(6) 0.9975(5) 0.079(3) Uani 1 1 d . . . . .
H56A H 0.105600 0.411320 1.021322 0.094 Uiso 1 1 calc R U . . .
C24 C 0.1955(6) -0.0291(5) 0.4064(4) 0.0532(17) Uani 1 1 d . . . . .
H24A H 0.131560 -0.061166 0.350932 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5545(8) 0.8172(6) 0.9476(6) 0.084(3) Uani 1 1 d . . . . .
H50A H 0.589885 0.877808 0.989971 0.101 Uiso 1 1 calc R U . . .
C5 C 0.5420(5) 0.0091(5) 0.1668(4) 0.0543(17) Uani 1 1 d . . . . .
H5A H 0.573564 0.072737 0.166066 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4146(6) 0.3752(5) 0.6067(5) 0.064(2) Uani 1 1 d . . . . .
H36A H 0.373786 0.360854 0.545251 0.077 Uiso 1 1 calc R U . . .
C9 C 0.1466(8) -0.4070(6) 0.2320(8) 0.086(3) Uani 1 1 d . . . . .
H9A H 0.103442 -0.473637 0.213126 0.103 Uiso 1 1 calc R U . . .
C19 C 0.5913(6) 0.2159(6) 0.3563(5) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.643082 0.188363 0.349369 0.089 Uiso 1 1 calc R U . . .
C51 C 0.4408(6) 0.7572(5) 0.9287(5) 0.065(2) Uani 1 1 d . . . . .
H51A H 0.399803 0.777407 0.958081 0.078 Uiso 1 1 calc R U . . .
C40 C 0.4154(5) 0.3674(5) 0.7484(4) 0.0528(16) Uani 1 1 d . . . . .
H40A H 0.375120 0.347188 0.782408 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2084(7) -0.0719(6) 0.4745(5) 0.069(2) Uani 1 1 d . . . . .
H25A H 0.153719 -0.133399 0.463946 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2990(8) -0.0258(7) 0.5559(5) 0.086(3) Uani 1 1 d . . . . .
H26A H 0.306514 -0.055431 0.601012 0.103 Uiso 1 1 calc R U . . .
C33 C 0.1250(6) 0.1446(5) 0.7754(5) 0.0587(18) Uani 1 1 d . . . . .
H33A H 0.122986 0.158149 0.830838 0.070 Uiso 1 1 calc R U . . .
C8 C 0.1502(6) -0.3570(5) 0.1687(5) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.109736 -0.389846 0.107892 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5370(6) 0.4189(5) 0.7892(6) 0.073(2) Uani 1 1 d . . . . .
H39A H 0.578552 0.433437 0.850609 0.088 Uiso 1 1 calc R U . . .
C37 C 0.5357(7) 0.4257(7) 0.6472(7) 0.090(3) Uani 1 1 d . . . . .
H37A H 0.576030 0.444178 0.612781 0.108 Uiso 1 1 calc R U . . .
C38 C 0.5961(7) 0.4485(6) 0.7375(7) 0.082(3) Uani 1 1 d . . . . .
H38A H 0.677323 0.483970 0.764567 0.099 Uiso 1 1 calc R U . . .
C2 C 0.4495(6) -0.1782(5) 0.1700(4) 0.0556(17) Uani 1 1 d . . . . .
H2B H 0.419297 -0.241678 0.171568 0.067 Uiso 1 1 calc R U . . .
C55 C 0.2350(6) 0.3789(5) 1.0081(4) 0.0564(18) Uani 1 1 d . . . . .
H55A H 0.230803 0.333270 1.039259 0.068 Uiso 1 1 calc R U . . .
C35 C 0.3542(5) 0.3462(4) 0.6565(4) 0.0366(13) Uani 1 1 d . . . . .
C47 C 0.4511(5) 0.6374(4) 0.8232(4) 0.0469(15) Uani 1 1 d . . . . .
H47A H 0.417103 0.576337 0.781609 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3235(5) 0.4672(4) 0.9267(4) 0.0446(14) Uani 1 1 d . . . . .
H53A H 0.379323 0.481010 0.903405 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1484(5) 0.2178(4) 0.7359(4) 0.0476(15) Uani 1 1 d . . . . .
H34A H 0.161575 0.280723 0.764567 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6148(7) 0.7893(5) 0.9057(5) 0.065(2) Uani 1 1 d . . . . .
H49A H 0.691077 0.831046 0.918861 0.077 Uiso 1 1 calc R U . . .
C52 C 0.2470(5) 0.5141(4) 0.9155(3) 0.0340(13) Uani 1 1 d . . . . .
C17 C 0.4008(5) 0.1966(4) 0.3500(4) 0.0423(14) Uani 1 1 d . . . . .
C7 C 0.2145(5) -0.2585(4) 0.1982(4) 0.0412(14) Uani 1 1 d . . . . .
C22 C 0.4342(7) 0.2967(5) 0.3720(4) 0.0607(19) Uani 1 1 d . . . . .
H22A H 0.381594 0.324347 0.376721 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2681(8) -0.2610(6) 0.3498(5) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.307575 -0.228547 0.410730 0.097 Uiso 1 1 calc R U . . .
C28 C 0.3713(6) 0.1094(6) 0.5051(4) 0.070(2) Uani 1 1 d . . . . .
H28A H 0.427209 0.170535 0.516270 0.084 Uiso 1 1 calc R U . . .
C27 C 0.3797(8) 0.0642(8) 0.5721(5) 0.096(3) Uani 1 1 d . . . . .
H27A H 0.441200 0.096130 0.628780 0.115 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
Br1 Mn1 2.4677(10) . ?
Br3 Mn2 2.4728(10) . ?
Br4 Mn2 2.4974(10) . ?
Br2 Mn1 2.4938(10) . ?
Mn1 O1 2.005(4) . ?
Mn1 O2 2.098(4) . ?
Mn2 O3 2.021(4) . ?
Mn2 O4 2.133(4) 1_566 ?
P2 O2 1.505(4) . ?
P2 C35 1.795(6) . ?
P2 C29 1.798(5) . ?
P2 C41 1.814(5) . ?
P3 O3 1.499(4) . ?
P3 C46 1.794(6) . ?
P3 C52 1.805(5) . ?
P3 C45 1.814(5) . ?
P4 O4 1.504(4) . ?
P4 C1 1.795(6) . ?
P4 C7 1.802(6) . ?
P4 C12 1.812(5) . ?
P1 O1 1.503(4) . ?
P1 C23 1.794(5) . ?
P1 C17 1.793(6) . ?
P1 C16 1.811(5) . ?
N2 C41 1.346(6) . ?
N2 C45 1.350(6) . ?
N1 C16 1.342(6) . ?
N1 C12 1.348(6) . ?
C41 C42 1.387(7) . ?
C31 C32 1.369(9) . ?
C31 C30 1.387(8) . ?
C31 H31A 0.9300 . ?
C12 C13 1.379(7) . ?
C14 C15 1.378(7) . ?
C14 C13 1.389(7) . ?
C14 H14A 0.9300 . ?
C13 H13A 0.9300 . ?
C6 C1 1.393(8) . ?
C6 C5 1.398(8) . ?
C6 H6A 0.9300 . ?
C1 C2 1.362(8) . ?
C44 C45 1.379(7) . ?
C44 C43 1.397(7) . ?
C44 H44A 0.9300 . ?
C42 C43 1.358(8) . ?
C42 H42A 0.9300 . ?
C29 C30 1.372(7) . ?
C29 C34 1.394(8) . ?
C46 C47 1.387(9) . ?
C46 C51 1.386(8) . ?
C4 C3 1.359(10) . ?
C4 C5 1.367(9) . ?
C4 H4B 0.9300 . ?
C15 C16 1.379(7) . ?
C15 H15A 0.9300 . ?
C32 C33 1.388(9) . ?
C32 H32A 0.9300 . ?
C30 H30A 0.9300 . ?
C54 C55 1.365(9) . ?
C54 C53 1.394(8) . ?
C54 H54A 0.9300 . ?
C43 H43A 0.9300 . ?
C11 C7 1.381(9) . ?
C11 C10 1.383(9) . ?
C11 H11A 0.9300 . ?
C3 C2 1.388(9) . ?
C3 H3A 0.9300 . ?
C21 C20 1.370(11) . ?
C21 C22 1.385(10) . ?
C21 H21A 0.9300 . ?
C57 C52 1.372(8) . ?
C57 C56 1.397(9) . ?
C57 H57A 0.9300 . ?
C01U C9 1.357(12) . ?
C01U C10 1.358(12) . ?
C01U H01A 0.9300 . ?
C20 C19 1.364(11) . ?
C20 H20A 0.9300 . ?
C18 C17 1.361(9) . ?
C18 C19 1.397(10) . ?
C18 H18A 0.9300 . ?
C48 C49 1.381(10) . ?
C48 C47 1.386(9) . ?
C48 H48A 0.9300 . ?
C23 C24 1.377(9) . ?
C23 C28 1.394(8) . ?
C56 C55 1.348(10) . ?
C56 H56A 0.9300 . ?
C24 C25 1.385(9) . ?
C24 H24A 0.9300 . ?
C50 C49 1.340(11) . ?
C50 C51 1.380(11) . ?
C50 H50A 0.9300 . ?
C5 H5A 0.9300 . ?
C36 C35 1.371(8) . ?
C36 C37 1.382(10) . ?
C36 H36A 0.9300 . ?
C9 C8 1.403(10) . ?
C9 H9A 0.9300 . ?
C19 H19A 0.9300 . ?
C51 H51A 0.9300 . ?
C40 C39 1.389(9) . ?
C40 C35 1.392(8) . ?
C40 H40A 0.9300 . ?
C25 C26 1.347(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.361(12) . ?
C26 H26A 0.9300 . ?
C33 C34 1.389(8) . ?
C33 H33A 0.9300 . ?
C8 C7 1.374(9) . ?
C8 H8A 0.9300 . ?
C39 C38 1.390(11) . ?
C39 H39A 0.9300 . ?
C37 C38 1.364(12) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C2 H2B 0.9300 . ?
C55 H55A 0.9300 . ?
C47 H47A 0.9300 . ?
C53 C52 1.379(8) . ?
C53 H53A 0.9300 . ?
C34 H34A 0.9300 . ?
C49 H49A 0.9300 . ?
C17 C22 1.390(8) . ?
C22 H22A 0.9300 . ?
C10 H10A 0.9300 . ?
C28 C27 1.394(10) . ?
C28 H28A 0.9300 . ?
C27 H27A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 91.24(15) . . ?
O1 Mn1 Br1 117.76(13) . . ?
O2 Mn1 Br1 98.46(11) . . ?
O1 Mn1 Br2 121.73(13) . . ?
O2 Mn1 Br2 103.20(12) . . ?
Br1 Mn1 Br2 115.34(4) . . ?
O3 Mn2 O4 91.56(15) . 1_566 ?
O3 Mn2 Br3 128.86(13) . . ?
O4 Mn2 Br3 99.91(10) 1_566 . ?
O3 Mn2 Br4 113.17(13) . . ?
O4 Mn2 Br4 103.83(11) 1_566 . ?
Br3 Mn2 Br4 111.98(4) . . ?
O2 P2 C35 113.8(3) . . ?
O2 P2 C29 110.2(2) . . ?
C35 P2 C29 107.3(2) . . ?
O2 P2 C41 110.7(2) . . ?
C35 P2 C41 106.7(2) . . ?
C29 P2 C41 107.8(2) . . ?
O3 P3 C46 112.6(3) . . ?
O3 P3 C52 110.6(2) . . ?
C46 P3 C52 108.7(2) . . ?
O3 P3 C45 109.2(2) . . ?
C46 P3 C45 110.3(3) . . ?
C52 P3 C45 105.1(2) . . ?
O4 P4 C1 114.8(2) . . ?
O4 P4 C7 111.2(3) . . ?
C1 P4 C7 105.3(3) . . ?
O4 P4 C12 110.2(2) . . ?
C1 P4 C12 108.4(2) . . ?
C7 P4 C12 106.6(2) . . ?
O1 P1 C23 113.0(3) . . ?
O1 P1 C17 111.9(3) . . ?
C23 P1 C17 107.2(3) . . ?
O1 P1 C16 107.9(2) . . ?
C23 P1 C16 107.3(3) . . ?
C17 P1 C16 109.5(3) . . ?
P4 O4 Mn2 135.8(2) . 1_544 ?
P2 O2 Mn1 146.9(2) . . ?
C41 N2 C45 117.0(4) . . ?
P3 O3 Mn2 167.9(3) . . ?
C16 N1 C12 117.0(4) . . ?
P1 O1 Mn1 169.3(3) . . ?
N2 C41 C42 122.9(5) . . ?
N2 C41 P2 116.5(4) . . ?
C42 C41 P2 120.5(4) . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
N1 C12 C13 123.3(5) . . ?
N1 C12 P4 115.9(4) . . ?
C13 C12 P4 120.8(4) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C12 C13 C14 118.6(5) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C1 C6 C5 119.7(6) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C2 C1 C6 118.8(5) . . ?
C2 C1 P4 119.5(4) . . ?
C6 C1 P4 121.6(4) . . ?
C45 C44 C43 118.0(5) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
C43 C42 C41 119.1(5) . . ?
C43 C42 H42A 120.4 . . ?
C41 C42 H42A 120.5 . . ?
N2 C45 C44 123.5(5) . . ?
N2 C45 P3 116.3(4) . . ?
C44 C45 P3 120.2(4) . . ?
C30 C29 C34 120.1(5) . . ?
C30 C29 P2 117.4(4) . . ?
C34 C29 P2 122.4(4) . . ?
C47 C46 C51 119.3(6) . . ?
C47 C46 P3 123.7(4) . . ?
C51 C46 P3 117.0(5) . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4B 119.4 . . ?
C5 C4 H4B 119.4 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C31 C32 C33 120.9(6) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C29 C30 C31 120.4(6) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
N1 C16 C15 123.3(5) . . ?
N1 C16 P1 116.5(4) . . ?
C15 C16 P1 120.2(4) . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C42 C43 C44 119.5(5) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C7 C11 C10 120.0(7) . . ?
C7 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C20 C21 C22 121.3(7) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C52 C57 C56 119.3(7) . . ?
C52 C57 H57A 120.3 . . ?
C56 C57 H57A 120.3 . . ?
C9 C01U C10 120.9(8) . . ?
C9 C01U H01A 119.6 . . ?
C10 C01U H01A 119.6 . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C17 C18 C19 120.2(7) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C49 C48 C47 119.5(7) . . ?
C49 C48 H48A 120.3 . . ?
C47 C48 H48A 120.3 . . ?
C24 C23 C28 119.5(6) . . ?
C24 C23 P1 121.2(4) . . ?
C28 C23 P1 118.9(5) . . ?
C55 C56 C57 120.8(7) . . ?
C55 C56 H56A 119.6 . . ?
C57 C56 H56A 119.6 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C49 C50 C51 120.9(8) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C35 C36 C37 120.5(7) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C01U C9 C8 120.4(8) . . ?
C01U C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C20 C19 C18 119.8(8) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C50 C51 C46 119.7(8) . . ?
C50 C51 H51A 120.2 . . ?
C46 C51 H51A 120.2 . . ?
C39 C40 C35 119.8(7) . . ?
C39 C40 H40A 120.1 . . ?
C35 C40 H40A 120.1 . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C7 C8 C9 118.8(8) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
C40 C39 C38 119.5(8) . . ?
C40 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
C38 C37 C36 120.2(8) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 120.3(7) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C1 C2 C3 121.6(6) . . ?
C1 C2 H2B 119.2 . . ?
C3 C2 H2B 119.2 . . ?
C56 C55 C54 120.1(6) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C36 C35 C40 119.7(6) . . ?
C36 C35 P2 119.0(5) . . ?
C40 C35 P2 121.2(5) . . ?
C48 C47 C46 119.8(6) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C52 C53 C54 119.2(6) . . ?
C52 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 . . ?
C33 C34 C29 119.5(6) . . ?
C33 C34 H34A 120.2 . . ?
C29 C34 H34A 120.2 . . ?
C50 C49 C48 120.7(7) . . ?
C50 C49 H49A 119.6 . . ?
C48 C49 H49A 119.6 . . ?
C57 C52 C53 120.1(5) . . ?
C57 C52 P3 118.3(4) . . ?
C53 C52 P3 121.3(4) . . ?
C18 C17 C22 120.4(6) . . ?
C18 C17 P1 121.7(5) . . ?
C22 C17 P1 117.8(5) . . ?
C8 C7 C11 120.2(6) . . ?
C8 C7 P4 119.4(5) . . ?
C11 C7 P4 120.4(5) . . ?
C21 C22 C17 118.4(7) . . ?
C21 C22 H22A 120.8 . . ?
C17 C22 H22A 120.8 . . ?
C01U C10 C11 119.8(8) . . ?
C01U C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C27 C28 C23 118.7(7) . . ?
C27 C28 H28A 120.7 . . ?
C23 C28 H28A 120.7 . . ?
C26 C27 C28 121.0(7) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.280

####################################################################### 
# 
# 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_320_K
_database_code_depnum_ccdc_archive 'CCDC 1872584'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H46 Br4 Mn2 N2 O4 P4'
_chemical_formula_weight         1388.37

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.089(2)
_cell_length_b                   15.242(3)
_cell_length_c                   17.019(4)
_cell_angle_alpha                100.060(7)
_cell_angle_beta                 104.032(7)
_cell_angle_gamma                100.712(7)
_cell_volume                     2908.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    320(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.338
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      320(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27814
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10620
_reflns_number_gt                7762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10620
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br3 Br 0.77613(3) 1.08188(3) 1.06450(2) 0.05773(13) Uani 1 1 d . . . . .
Br1 Br 0.78978(3) 0.57228(3) 0.56943(3) 0.06211(14) Uani 1 1 d . . . . .
Br2 Br 1.10681(3) 0.50862(3) 0.64250(4) 0.07964(17) Uani 1 1 d . . . . .
Br4 Br 1.10174(4) 1.00893(3) 1.12812(4) 0.08255(17) Uani 1 1 d . . . . .
Mn2 Mn 0.88459(5) 0.96127(3) 1.08363(3) 0.04819(15) Uani 1 1 d . . . . .
Mn1 Mn 0.89092(4) 0.45031(3) 0.59960(4) 0.05084(16) Uani 1 1 d . . . . .
P4 P 0.79464(7) -0.05174(5) 0.25948(5) 0.0399(2) Uani 1 1 d . . . . .
P2 P 0.78374(8) 0.44634(6) 0.76347(6) 0.0449(2) Uani 1 1 d . . . . .
P1 P 0.75245(8) 0.22936(6) 0.47564(6) 0.0450(2) Uani 1 1 d . . . . .
P3 P 0.74155(9) 0.74132(6) 0.96366(6) 0.0491(2) Uani 1 1 d . . . . .
O4 O 0.8402(2) -0.07376(16) 0.18619(15) 0.0578(6) Uani 1 1 d . . . . .
O2 O 0.8515(2) 0.41729(16) 0.70491(16) 0.0569(6) Uani 1 1 d . . . . .
O1 O 0.8217(2) 0.32222(16) 0.52635(16) 0.0610(7) Uani 1 1 d . . . . .
O3 O 0.8091(3) 0.83668(17) 1.00840(16) 0.0684(8) Uani 1 1 d . . . . .
N1 N 0.7917(2) 0.10060(17) 0.36326(16) 0.0388(6) Uani 1 1 d . . . . .
N2 N 0.7810(2) 0.60438(17) 0.86024(16) 0.0417(6) Uani 1 1 d . . . . .
C5 C 0.8260(3) 0.1904(2) 0.40003(19) 0.0386(7) Uani 1 1 d . . . . .
C46 C 0.8243(3) 0.6934(2) 0.89902(19) 0.0421(7) Uani 1 1 d . . . . .
C4 C 0.9151(3) 0.2502(2) 0.3850(2) 0.0459(8) Uani 1 1 d . . . . .
H4B H 0.934343 0.312394 0.410286 0.055 Uiso 1 1 calc R U . . .
C3 C 0.9747(3) 0.2166(2) 0.3325(2) 0.0503(8) Uani 1 1 d . . . . .
H3A H 1.036356 0.255332 0.322579 0.060 Uiso 1 1 calc R U . . .
C2 C 0.9419(3) 0.1245(2) 0.2944(2) 0.0477(8) Uani 1 1 d . . . . .
H2B H 0.981083 0.099723 0.258618 0.057 Uiso 1 1 calc R U . . .
C44 C 0.9887(3) 0.7064(2) 0.8457(2) 0.0534(9) Uani 1 1 d . . . . .
H44A H 1.058208 0.740449 0.841170 0.064 Uiso 1 1 calc R U . . .
C1 C 0.8484(3) 0.0692(2) 0.31090(18) 0.0371(7) Uani 1 1 d . . . . .
C43 C 0.9474(3) 0.6153(2) 0.8055(2) 0.0495(8) Uani 1 1 d . . . . .
H43A H 0.988265 0.586386 0.773346 0.059 Uiso 1 1 calc R U . . .
C42 C 0.8426(3) 0.5673(2) 0.81419(19) 0.0404(7) Uani 1 1 d . . . . .
C6 C 0.8391(3) -0.1184(2) 0.3332(2) 0.0446(8) Uani 1 1 d . . . . .
C45 C 0.9260(3) 0.7462(2) 0.8926(2) 0.0504(8) Uani 1 1 d . . . . .
H45A H 0.951711 0.807911 0.919734 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7485(3) 0.1458(2) 0.5382(2) 0.0497(8) Uani 1 1 d . . . . .
C36 C 0.6308(3) 0.4307(2) 0.7156(2) 0.0476(8) Uani 1 1 d . . . . .
C7 C 0.8456(3) -0.2068(2) 0.3000(3) 0.0568(9) Uani 1 1 d . . . . .
H7A H 0.833523 -0.226309 0.243030 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6055(3) 0.2283(2) 0.4225(2) 0.0535(9) Uani 1 1 d . . . . .
C12 C 0.6379(3) -0.0731(2) 0.2337(2) 0.0482(8) Uani 1 1 d . . . . .
C41 C 0.5865(3) 0.4982(3) 0.6826(2) 0.0622(10) Uani 1 1 d . . . . .
H41A H 0.636464 0.554794 0.688708 0.075 Uiso 1 1 calc R U . . .
C29 C 0.5424(3) 0.1686(3) 0.3463(3) 0.0642(10) Uani 1 1 d . . . . .
H29A H 0.576940 0.127044 0.320120 0.077 Uiso 1 1 calc R U . . .
C47 C 0.5995(4) 0.7393(3) 0.9014(2) 0.0588(10) Uani 1 1 d . . . . .
C40 C 0.4696(3) 0.4824(3) 0.6411(3) 0.0733(12) Uani 1 1 d . . . . .
H40A H 0.440910 0.528155 0.619123 0.088 Uiso 1 1 calc R U . . .
C19 C 0.6696(4) 0.0601(3) 0.5099(2) 0.0634(10) Uani 1 1 d . . . . .
H19A H 0.611778 0.046647 0.459357 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4582(4) -0.0988(3) 0.2718(4) 0.0918(16) Uani 1 1 d . . . . .
H16A H 0.418424 -0.111295 0.310522 0.110 Uiso 1 1 calc R U . . .
C39 C 0.3957(4) 0.4002(4) 0.6320(3) 0.0858(15) Uani 1 1 d . . . . .
H39A H 0.316556 0.389642 0.603845 0.103 Uiso 1 1 calc R U . . .
C20 C 0.6773(4) -0.0055(3) 0.5573(3) 0.0772(12) Uani 1 1 d . . . . .
H20A H 0.625897 -0.063222 0.537970 0.093 Uiso 1 1 calc R U . . .
C22 C 0.8370(4) 0.0995(4) 0.6611(3) 0.0823(14) Uani 1 1 d . . . . .
H22A H 0.893494 0.112995 0.712293 0.099 Uiso 1 1 calc R U . . .
C37 C 0.5540(4) 0.3478(3) 0.7059(3) 0.0824(14) Uani 1 1 d . . . . .
H37A H 0.581070 0.301348 0.727802 0.099 Uiso 1 1 calc R U . . .
C21 C 0.7613(4) 0.0156(3) 0.6330(3) 0.0802(13) Uani 1 1 d . . . . .
H21A H 0.766185 -0.027883 0.665091 0.096 Uiso 1 1 calc R U . . .
C27 C 0.3768(4) 0.2323(4) 0.3462(4) 0.0907(16) Uani 1 1 d . . . . .
H27A H 0.300149 0.233609 0.320345 0.109 Uiso 1 1 calc R U . . .
C25 C 0.5515(4) 0.2901(3) 0.4592(3) 0.0892(15) Uani 1 1 d . . . . .
H25A H 0.592170 0.330705 0.509912 0.107 Uiso 1 1 calc R U . . .
C49 C 0.4154(4) 0.6614(4) 0.8017(4) 0.0946(16) Uani 1 1 d . . . . .
H49A H 0.367205 0.608614 0.763880 0.113 Uiso 1 1 calc R U . . .
C15 C 0.3995(4) -0.0891(4) 0.1973(5) 0.110(2) Uani 1 1 d . . . . .
H15A H 0.319359 -0.092448 0.185427 0.132 Uiso 1 1 calc R U . . .
C58 C 0.8148(5) 0.6309(4) 1.0679(3) 0.0906(15) Uani 1 1 d . . . . .
H58A H 0.883122 0.639836 1.051347 0.109 Uiso 1 1 calc R U . . .
C50 C 0.3742(5) 0.7382(5) 0.8135(4) 0.1058(19) Uani 1 1 d . . . . .
H50A H 0.297428 0.737131 0.785553 0.127 Uiso 1 1 calc R U . . .
C38 C 0.4373(4) 0.3338(4) 0.6640(4) 0.1033(18) Uani 1 1 d . . . . .
H38A H 0.386177 0.277609 0.657444 0.124 Uiso 1 1 calc R U . . .
C31 C 0.8545(4) 0.3146(3) 0.8407(4) 0.0996(19) Uani 1 1 d . . . . .
H31A H 0.891384 0.303120 0.799293 0.119 Uiso 1 1 calc R U . . .
C33 C 0.8072(8) 0.2801(6) 0.9608(5) 0.160(5) Uani 1 1 d . . . . .
H33A H 0.810609 0.244891 1.000432 0.193 Uiso 1 1 calc R U . . .
C52 C 0.5583(5) 0.8188(3) 0.9101(3) 0.0932(16) Uani 1 1 d . . . . .
H52A H 0.607245 0.872998 0.945379 0.112 Uiso 1 1 calc R U . . .
C26 C 0.4372(5) 0.2914(4) 0.4203(4) 0.1076(19) Uani 1 1 d . . . . .
H26A H 0.401462 0.333087 0.445172 0.129 Uiso 1 1 calc R U . . .
C51 C 0.4464(6) 0.8179(5) 0.8672(4) 0.121(2) Uani 1 1 d . . . . .
H51A H 0.419012 0.871100 0.874256 0.145 Uiso 1 1 calc R U . . .
C13 C 0.5762(4) -0.0671(4) 0.1564(3) 0.0996(18) Uani 1 1 d . . . . .
H13A H 0.613952 -0.058226 0.115883 0.120 Uiso 1 1 calc R U . . .
C14 C 0.4548(5) -0.0748(5) 0.1401(4) 0.131(3) Uani 1 1 d . . . . .
H14A H 0.412100 -0.069805 0.088371 0.157 Uiso 1 1 calc R U . . .
C35 C 0.7441(5) 0.4009(3) 0.9066(3) 0.0998(17) Uani 1 1 d . . . . .
H35A H 0.704967 0.447894 0.909331 0.120 Uiso 1 1 calc R U . . .
C56 C 0.7080(8) 0.5669(5) 1.1513(4) 0.134(3) Uani 1 1 d . . . . .
H56A H 0.702478 0.532507 1.190790 0.161 Uiso 1 1 calc R U . . .
C54 C 0.6243(5) 0.6529(5) 1.0592(3) 0.119(2) Uani 1 1 d . . . . .
H54A H 0.562084 0.677476 1.037093 0.143 Uiso 1 1 calc R U . . .
C32 C 0.8587(7) 0.2623(5) 0.8999(5) 0.143(4) Uani 1 1 d . . . . .
H32A H 0.897114 0.214795 0.897565 0.171 Uiso 1 1 calc R U . . .
C53 C 0.7240(4) 0.6671(3) 1.0329(2) 0.0629(10) Uani 1 1 d . . . . .
C11 C 0.8597(4) -0.0898(3) 0.4172(2) 0.0659(11) Uani 1 1 d . . . . .
H11A H 0.857202 -0.030417 0.440168 0.079 Uiso 1 1 calc R U . . .
C23 C 0.8314(4) 0.1647(3) 0.6147(3) 0.0683(11) Uani 1 1 d . . . . .
H23A H 0.883685 0.222002 0.634936 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5782(3) -0.0900(3) 0.2906(3) 0.0669(11) Uani 1 1 d . . . . .
H17A H 0.619053 -0.095621 0.342643 0.080 Uiso 1 1 calc R U . . .
C30 C 0.7961(4) 0.3831(3) 0.8436(3) 0.0654(11) Uani 1 1 d . . . . .
C8 C 0.8696(4) -0.2650(3) 0.3512(3) 0.0727(13) Uani 1 1 d . . . . .
H8A H 0.873571 -0.324180 0.328784 0.087 Uiso 1 1 calc R U . . .
C28 C 0.4287(4) 0.1715(4) 0.3100(3) 0.0770(13) Uani 1 1 d . . . . .
H28A H 0.386515 0.130746 0.259634 0.092 Uiso 1 1 calc R U . . .
C48 C 0.5269(4) 0.6602(3) 0.8443(3) 0.0758(12) Uani 1 1 d . . . . .
H48A H 0.553909 0.607097 0.835313 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8841(4) -0.1493(3) 0.4679(3) 0.0799(13) Uani 1 1 d . . . . .
H10A H 0.898196 -0.129989 0.525088 0.096 Uiso 1 1 calc R U . . .
C9 C 0.8876(4) -0.2370(3) 0.4340(3) 0.0783(14) Uani 1 1 d . . . . .
H9A H 0.902466 -0.277317 0.468242 0.094 Uiso 1 1 calc R U . . .
C34 C 0.7502(7) 0.3490(4) 0.9652(4) 0.136(3) Uani 1 1 d . . . . .
H34A H 0.715401 0.360942 1.007712 0.163 Uiso 1 1 calc R U . . .
C57 C 0.8053(7) 0.5810(4) 1.1277(3) 0.113(2) Uani 1 1 d . . . . .
H57A H 0.867577 0.557340 1.151405 0.135 Uiso 1 1 calc R U . . .
C55 C 0.6163(6) 0.6019(7) 1.1188(4) 0.169(4) Uani 1 1 d . . . . .
H55A H 0.548732 0.591765 1.136191 0.203 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
Br3 Mn2 2.4704(7) . ?
Br1 Mn1 2.4675(7) . ?
Br2 Mn1 2.4742(8) . ?
Br4 Mn2 2.4754(8) . ?
Mn2 O3 2.004(3) . ?
Mn2 O4 2.072(3) 1_566 ?
Mn1 O1 2.025(2) . ?
Mn1 O2 2.082(3) . ?
P4 O4 1.493(2) . ?
P4 C12 1.791(3) . ?
P4 C6 1.794(3) . ?
P4 C1 1.817(3) . ?
P2 O2 1.495(3) . ?
P2 C36 1.782(3) . ?
P2 C30 1.795(4) . ?
P2 C42 1.818(3) . ?
P1 O1 1.494(3) . ?
P1 C24 1.784(4) . ?
P1 C18 1.798(4) . ?
P1 C5 1.812(3) . ?
P3 O3 1.493(3) . ?
P3 C47 1.777(4) . ?
P3 C53 1.792(4) . ?
P3 C46 1.808(3) . ?
N1 C1 1.327(4) . ?
N1 C5 1.342(4) . ?
N2 C42 1.332(4) . ?
N2 C46 1.345(4) . ?
C5 C4 1.380(4) . ?
C46 C45 1.378(5) . ?
C4 C3 1.367(5) . ?
C4 H4B 0.9300 . ?
C3 C2 1.378(5) . ?
C3 H3A 0.9300 . ?
C2 C1 1.396(4) . ?
C2 H2B 0.9300 . ?
C44 C45 1.369(5) . ?
C44 C43 1.375(5) . ?
C44 H44A 0.9300 . ?
C43 C42 1.395(5) . ?
C43 H43A 0.9300 . ?
C6 C11 1.366(5) . ?
C6 C7 1.390(5) . ?
C45 H45A 0.9300 . ?
C18 C23 1.383(5) . ?
C18 C19 1.394(5) . ?
C36 C37 1.380(5) . ?
C36 C41 1.386(5) . ?
C7 C8 1.369(5) . ?
C7 H7A 0.9300 . ?
C24 C25 1.386(5) . ?
C24 C29 1.393(5) . ?
C12 C17 1.372(5) . ?
C12 C13 1.373(5) . ?
C41 C40 1.373(5) . ?
C41 H41A 0.9300 . ?
C29 C28 1.376(6) . ?
C29 H29A 0.9300 . ?
C47 C52 1.391(6) . ?
C47 C48 1.397(6) . ?
C40 C39 1.356(6) . ?
C40 H40A 0.9300 . ?
C19 C20 1.392(5) . ?
C19 H19A 0.9300 . ?
C16 C15 1.342(8) . ?
C16 C17 1.383(5) . ?
C16 H16A 0.9300 . ?
C39 C38 1.350(7) . ?
C39 H39A 0.9300 . ?
C20 C21 1.376(6) . ?
C20 H20A 0.9300 . ?
C22 C21 1.357(7) . ?
C22 C23 1.375(6) . ?
C22 H22A 0.9300 . ?
C37 C38 1.376(6) . ?
C37 H37A 0.9300 . ?
C21 H21A 0.9300 . ?
C27 C28 1.355(7) . ?
C27 C26 1.360(8) . ?
C27 H27A 0.9300 . ?
C25 C26 1.386(7) . ?
C25 H25A 0.9300 . ?
C49 C50 1.358(8) . ?
C49 C48 1.372(6) . ?
C49 H49A 0.9300 . ?
C15 C14 1.333(9) . ?
C15 H15A 0.9300 . ?
C58 C53 1.375(6) . ?
C58 C57 1.385(7) . ?
C58 H58A 0.9300 . ?
C50 C51 1.380(8) . ?
C50 H50A 0.9300 . ?
C38 H38A 0.9300 . ?
C31 C30 1.366(6) . ?
C31 C32 1.388(9) . ?
C31 H31A 0.9300 . ?
C33 C32 1.347(12) . ?
C33 C34 1.359(12) . ?
C33 H33A 0.9300 . ?
C52 C51 1.370(7) . ?
C52 H52A 0.9300 . ?
C26 H26A 0.9300 . ?
C51 H51A 0.9300 . ?
C13 C14 1.405(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C35 C34 1.373(7) . ?
C35 C30 1.380(7) . ?
C35 H35A 0.9300 . ?
C56 C57 1.325(9) . ?
C56 C55 1.358(10) . ?
C56 H56A 0.9300 . ?
C54 C53 1.378(6) . ?
C54 C55 1.392(8) . ?
C54 H54A 0.9300 . ?
C32 H32A 0.9300 . ?
C11 C10 1.379(5) . ?
C11 H11A 0.9300 . ?
C23 H23A 0.9300 . ?
C17 H17A 0.9300 . ?
C8 C9 1.350(7) . ?
C8 H8A 0.9300 . ?
C28 H28A 0.9300 . ?
C48 H48A 0.9300 . ?
C10 C9 1.373(6) . ?
C10 H10A 0.9300 . ?
C9 H9A 0.9300 . ?
C34 H34A 0.9300 . ?
C57 H57A 0.9300 . ?
C55 H55A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn2 O4 94.58(10) . 1_566 ?
O3 Mn2 Br3 116.43(9) . . ?
O4 Mn2 Br3 99.81(7) 1_566 . ?
O3 Mn2 Br4 117.60(9) . . ?
O4 Mn2 Br4 104.73(8) 1_566 . ?
Br3 Mn2 Br4 117.54(3) . . ?
O1 Mn1 O2 95.21(10) . . ?
O1 Mn1 Br1 118.24(8) . . ?
O2 Mn1 Br1 105.56(7) . . ?
O1 Mn1 Br2 118.16(8) . . ?
O2 Mn1 Br2 104.90(7) . . ?
Br1 Mn1 Br2 111.42(3) . . ?
O4 P4 C12 113.94(16) . . ?
O4 P4 C6 110.60(15) . . ?
C12 P4 C6 106.95(16) . . ?
O4 P4 C1 110.92(15) . . ?
C12 P4 C1 105.38(14) . . ?
C6 P4 C1 108.77(15) . . ?
O2 P2 C36 114.43(15) . . ?
O2 P2 C30 110.68(19) . . ?
C36 P2 C30 106.72(18) . . ?
O2 P2 C42 109.93(15) . . ?
C36 P2 C42 107.38(15) . . ?
C30 P2 C42 107.40(17) . . ?
O1 P1 C24 112.96(16) . . ?
O1 P1 C18 111.65(17) . . ?
C24 P1 C18 108.70(17) . . ?
O1 P1 C5 108.64(15) . . ?
C24 P1 C5 109.09(16) . . ?
C18 P1 C5 105.52(15) . . ?
O3 P3 C47 111.79(18) . . ?
O3 P3 C53 112.74(17) . . ?
C47 P3 C53 107.9(2) . . ?
O3 P3 C46 107.93(16) . . ?
C47 P3 C46 110.01(16) . . ?
C53 P3 C46 106.34(17) . . ?
P4 O4 Mn2 150.13(15) . 1_544 ?
P2 O2 Mn1 138.64(15) . . ?
P1 O1 Mn1 170.62(18) . . ?
P3 O3 Mn2 169.79(18) . . ?
C1 N1 C5 117.3(3) . . ?
C42 N2 C46 116.4(3) . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 P1 115.9(2) . . ?
C4 C5 P1 120.9(2) . . ?
N2 C46 C45 123.6(3) . . ?
N2 C46 P3 115.6(2) . . ?
C45 C46 P3 120.8(3) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4B 120.5 . . ?
C5 C4 H4B 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2B 120.8 . . ?
C1 C2 H2B 120.8 . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 P4 115.5(2) . . ?
C2 C1 P4 121.3(2) . . ?
C44 C43 C42 118.3(3) . . ?
C44 C43 H43A 120.9 . . ?
C42 C43 H43A 120.9 . . ?
N2 C42 C43 123.7(3) . . ?
N2 C42 P2 115.7(2) . . ?
C43 C42 P2 120.6(3) . . ?
C11 C6 C7 119.4(3) . . ?
C11 C6 P4 124.4(3) . . ?
C7 C6 P4 116.1(3) . . ?
C44 C45 C46 119.0(3) . . ?
C44 C45 H45A 120.5 . . ?
C46 C45 H45A 120.5 . . ?
C23 C18 C19 118.7(4) . . ?
C23 C18 P1 118.9(3) . . ?
C19 C18 P1 122.2(3) . . ?
C37 C36 C41 118.1(3) . . ?
C37 C36 P2 120.1(3) . . ?
C41 C36 P2 121.7(3) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C25 C24 C29 118.5(4) . . ?
C25 C24 P1 118.1(3) . . ?
C29 C24 P1 123.4(3) . . ?
C17 C12 C13 119.0(4) . . ?
C17 C12 P4 121.8(3) . . ?
C13 C12 P4 119.1(3) . . ?
C40 C41 C36 120.7(4) . . ?
C40 C41 H41A 119.6 . . ?
C36 C41 H41A 119.6 . . ?
C28 C29 C24 119.7(4) . . ?
C28 C29 H29A 120.2 . . ?
C24 C29 H29A 120.2 . . ?
C52 C47 C48 118.6(4) . . ?
C52 C47 P3 119.1(4) . . ?
C48 C47 P3 122.3(3) . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C28 C27 C26 119.8(5) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C50 C49 C48 121.3(6) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C53 C58 C57 120.5(5) . . ?
C53 C58 H58A 119.8 . . ?
C57 C58 H58A 119.8 . . ?
C49 C50 C51 119.8(5) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C30 C31 C32 119.7(7) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C32 C33 C34 120.8(7) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C51 C52 C47 120.6(5) . . ?
C51 C52 H52A 119.7 . . ?
C47 C52 H52A 119.7 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C52 C51 C50 120.0(5) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C12 C13 C14 118.4(5) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C34 C35 C30 119.9(6) . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C57 C56 C55 121.2(6) . . ?
C57 C56 H56A 119.4 . . ?
C55 C56 H56A 119.4 . . ?
C53 C54 C55 120.3(6) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C33 C32 C31 120.1(8) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C58 C53 C54 118.2(4) . . ?
C58 C53 P3 120.5(3) . . ?
C54 C53 P3 120.9(4) . . ?
C6 C11 C10 119.7(4) . . ?
C6 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C22 C23 C18 120.5(4) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
C12 C17 C16 121.0(4) . . ?
C12 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C31 C30 C35 119.5(5) . . ?
C31 C30 P2 119.6(4) . . ?
C35 C30 P2 120.9(3) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C27 C28 C29 121.4(5) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C33 C34 C35 119.9(8) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C56 C57 C58 120.4(6) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C56 C55 C54 119.4(7) . . ?
C56 C55 H55A 120.3 . . ?
C54 C55 H55A 120.3 . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_140_K
_database_code_depnum_ccdc_archive 'CCDC 1872580'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H46 Br4 Mn2 N2 O4 P4'
_chemical_formula_weight         1388.37

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2006(8)
_cell_length_b                   15.1682(8)
_cell_length_c                   16.4695(9)
_cell_angle_alpha                98.582(2)
_cell_angle_beta                 111.110(2)
_cell_angle_gamma                108.380(2)
_cell_volume                     2787.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.483
_shelx_estimated_absorpt_T_min   0.336
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58591
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             9622
_reflns_number_gt                8121
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+0.9358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9622
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br3 Br 0.21212(2) 0.93771(2) 0.93566(2) 0.02062(8) Uani 1 1 d . . . . .
Br1 Br 0.22288(2) 0.44865(2) 0.43484(2) 0.02167(8) Uani 1 1 d . . . . .
Br2 Br -0.11379(2) 0.22067(2) 0.29975(2) 0.02309(8) Uani 1 1 d . . . . .
Br4 Br -0.10606(2) 0.69881(2) 0.81316(2) 0.02333(8) Uani 1 1 d . . . . .
Mn1 Mn 0.10793(4) 0.27018(3) 0.36763(3) 0.01731(10) Uani 1 1 d . . . . .
Mn2 Mn 0.11674(4) 0.75635(3) 0.88439(3) 0.01910(11) Uani 1 1 d . . . . .
P2 P 0.19175(6) 0.28415(5) 0.59596(5) 0.01552(16) Uani 1 1 d . . . . .
P4 P 0.22183(6) -0.19463(5) 0.11371(5) 0.01630(16) Uani 1 1 d . . . . .
P3 P 0.23658(7) 0.58807(5) 0.84297(5) 0.01738(16) Uani 1 1 d . . . . .
P1 P 0.25506(7) 0.12086(5) 0.33607(5) 0.01887(17) Uani 1 1 d . . . . .
O3 O 0.16805(18) 0.64607(14) 0.85709(12) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.15194(16) -0.26170(13) 0.01769(12) 0.0213(4) Uani 1 1 d . . . . .
O1 O 0.18384(18) 0.17955(14) 0.34119(12) 0.0266(5) Uani 1 1 d . . . . .
O2 O 0.14008(17) 0.24047(13) 0.49461(12) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.19831(19) 0.43892(15) 0.70759(14) 0.0156(5) Uani 1 1 d . . . . .
C15 C 0.0061(2) -0.0484(2) 0.08202(18) 0.0178(6) Uani 1 1 d . . . . .
H15A H -0.067668 -0.053327 0.038606 0.021 Uiso 1 1 calc R U . . .
N1 N 0.22105(19) -0.03620(15) 0.21190(14) 0.0157(5) Uani 1 1 d . . . . .
C45 C 0.0564(2) 0.5118(2) 0.66611(18) 0.0187(6) Uani 1 1 d . . . . .
H45A H 0.031150 0.560953 0.682701 0.022 Uiso 1 1 calc R U . . .
C35 C 0.1478(3) 0.2138(2) 0.73368(19) 0.0230(6) Uani 1 1 d . . . . .
H35A H 0.161741 0.278091 0.763235 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4258(2) -0.0324(2) 0.14973(18) 0.0215(6) Uani 1 1 d . . . . .
H6A H 0.377656 0.003621 0.138047 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6152(3) -0.0402(2) 0.1872(2) 0.0314(8) Uani 1 1 d . . . . .
H4B H 0.696750 -0.009607 0.201159 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1492(2) 0.19226(19) 0.64859(18) 0.0180(6) Uani 1 1 d . . . . .
C14 C 0.0507(2) -0.1170(2) 0.06593(18) 0.0171(6) Uani 1 1 d . . . . .
H14A H 0.008226 -0.169868 0.011434 0.020 Uiso 1 1 calc R U . . .
C32 C 0.1008(3) 0.0247(2) 0.6454(2) 0.0254(7) Uani 1 1 d . . . . .
H32A H 0.082801 -0.040307 0.614627 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0707(2) 0.0274(2) 0.16237(18) 0.0182(6) Uani 1 1 d . . . . .
H16A H 0.043829 0.076949 0.173938 0.022 Uiso 1 1 calc R U . . .
C13 C 0.1593(2) -0.10661(19) 0.13152(17) 0.0158(6) Uani 1 1 d . . . . .
C42 C 0.1370(2) 0.37552(19) 0.62360(17) 0.0158(6) Uani 1 1 d . . . . .
C1 C 0.3767(2) -0.1295(2) 0.14631(17) 0.0183(6) Uani 1 1 d . . . . .
C46 C 0.1574(2) 0.50616(18) 0.72719(17) 0.0155(6) Uani 1 1 d . . . . .
C31 C 0.1248(2) 0.09723(19) 0.60464(19) 0.0213(6) Uani 1 1 d . . . . .
H31A H 0.124597 0.082051 0.546479 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1030(3) 0.0468(2) 0.7307(2) 0.0274(7) Uani 1 1 d . . . . .
H33A H 0.088832 -0.002874 0.759241 0.033 Uiso 1 1 calc R U . . .
C43 C 0.0335(2) 0.3748(2) 0.55826(18) 0.0181(6) Uani 1 1 d . . . . .
H43A H -0.008182 0.327585 0.499988 0.022 Uiso 1 1 calc R U . . .
C44 C -0.0066(2) 0.4442(2) 0.58043(18) 0.0202(6) Uani 1 1 d . . . . .
H44A H -0.076644 0.445737 0.537474 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1259(3) 0.1410(2) 0.7748(2) 0.0286(7) Uani 1 1 d . . . . .
H34A H 0.126566 0.155686 0.833132 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2440(2) 0.50952(19) 0.91496(18) 0.0196(6) Uani 1 1 d . . . . .
C21 C 0.2964(3) -0.0283(3) 0.5600(2) 0.0399(9) Uani 1 1 d . . . . .
H21A H 0.302976 -0.057640 0.607685 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5680(3) -0.1362(2) 0.1841(2) 0.0344(8) Uani 1 1 d . . . . .
H3A H 0.617037 -0.171504 0.195951 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4120(3) 0.3685(2) 0.5991(2) 0.0316(8) Uani 1 1 d . . . . .
H37A H 0.370516 0.350162 0.534578 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3200(3) 0.4619(2) 0.92716(18) 0.0233(7) Uani 1 1 d . . . . .
H54A H 0.376425 0.475739 0.902753 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1931(3) -0.0345(2) 0.4049(2) 0.0269(7) Uani 1 1 d . . . . .
H19A H 0.129066 -0.068197 0.346224 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4800(3) 0.1569(2) 0.3448(2) 0.0322(8) Uani 1 1 d . . . . .
H29A H 0.458429 0.088625 0.331398 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2079(3) -0.3582(3) 0.3233(3) 0.0434(10) Uani 1 1 d . . . . .
H10A H 0.205413 -0.392242 0.366999 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5342(3) 0.4209(3) 0.6421(3) 0.0458(10) Uani 1 1 d . . . . .
H38A H 0.576076 0.438691 0.606673 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4492(3) -0.1814(2) 0.1637(2) 0.0270(7) Uani 1 1 d . . . . .
H2B H 0.416774 -0.247699 0.161512 0.032 Uiso 1 1 calc R U . . .
C55 C 0.3136(3) 0.3938(2) 0.97510(19) 0.0285(7) Uani 1 1 d . . . . .
H55A H 0.364857 0.360478 0.982842 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2050(3) -0.0771(2) 0.4751(2) 0.0356(8) Uani 1 1 d . . . . .
H20A H 0.149330 -0.140433 0.463968 0.043 Uiso 1 1 calc R U . . .
C51 C 0.5495(3) 0.8178(2) 0.9455(2) 0.0440(9) Uani 1 1 d . . . . .
H51A H 0.584977 0.880839 0.987878 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3996(3) 0.1962(2) 0.35046(18) 0.0234(7) Uani 1 1 d . . . . .
C17 C 0.1755(2) 0.02950(19) 0.22566(17) 0.0163(6) Uani 1 1 d . . . . .
C8 C 0.2769(3) -0.2100(2) 0.2888(2) 0.0307(7) Uani 1 1 d . . . . .
H8A H 0.321674 -0.141730 0.308772 0.037 Uiso 1 1 calc R U . . .
C57 C 0.1591(3) 0.4238(3) 1.0016(2) 0.0387(9) Uani 1 1 d . . . . .
H57A H 0.104575 0.411290 1.027872 0.046 Uiso 1 1 calc R U . . .
C48 C 0.4481(3) 0.6343(2) 0.82266(19) 0.0258(7) Uani 1 1 d . . . . .
H48A H 0.413741 0.571214 0.780654 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4362(3) 0.7566(2) 0.9264(2) 0.0347(8) Uani 1 1 d . . . . .
H52A H 0.393437 0.777203 0.955257 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2731(3) -0.2594(3) 0.3520(2) 0.0411(9) Uani 1 1 d . . . . .
H9A H 0.315393 -0.225374 0.415219 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5919(3) 0.2188(2) 0.3590(2) 0.0380(8) Uani 1 1 d . . . . .
H28A H 0.646871 0.192781 0.354009 0.046 Uiso 1 1 calc R U . . .
C49 C 0.5620(3) 0.6973(2) 0.8428(2) 0.0321(8) Uani 1 1 d . . . . .
H49A H 0.605912 0.677562 0.814600 0.039 Uiso 1 1 calc R U . . .
C41 C 0.4134(3) 0.3669(2) 0.7454(2) 0.0265(7) Uani 1 1 d . . . . .
H41A H 0.372581 0.347234 0.781051 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1495(3) -0.3595(2) 0.1672(2) 0.0319(8) Uani 1 1 d . . . . .
H12A H 0.106800 -0.394129 0.104093 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1466(3) -0.4081(3) 0.2321(3) 0.0452(10) Uani 1 1 d . . . . .
H11A H 0.101785 -0.476297 0.213182 0.054 Uiso 1 1 calc R U . . .
C58 C 0.1644(3) 0.4918(2) 0.9534(2) 0.0303(7) Uani 1 1 d . . . . .
H58A H 0.113987 0.525763 0.946764 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5951(3) 0.4471(2) 0.7357(3) 0.0422(9) Uani 1 1 d . . . . .
H39A H 0.678229 0.484468 0.764580 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3506(2) 0.34311(19) 0.65122(19) 0.0195(6) Uani 1 1 d . . . . .
C25 C 0.4316(3) 0.2965(2) 0.36984(19) 0.0297(7) Uani 1 1 d . . . . .
H25A H 0.376281 0.323241 0.372322 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3842(3) 0.66358(19) 0.86398(18) 0.0220(7) Uani 1 1 d . . . . .
C5 C 0.5453(3) 0.0118(2) 0.1702(2) 0.0281(7) Uani 1 1 d . . . . .
H5A H 0.578652 0.078070 0.172547 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6234(3) 0.3181(2) 0.3805(2) 0.0385(9) Uani 1 1 d . . . . .
H27A H 0.700833 0.360268 0.391955 0.046 Uiso 1 1 calc R U . . .
C50 C 0.6113(3) 0.7886(2) 0.9041(2) 0.0386(9) Uani 1 1 d . . . . .
H50A H 0.689137 0.831826 0.917590 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2757(3) 0.0580(2) 0.42125(18) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.2158(2) -0.2592(2) 0.19591(19) 0.0210(6) Uani 1 1 d . . . . .
C56 C 0.2322(3) 0.3748(2) 1.0115(2) 0.0318(8) Uani 1 1 d . . . . .
H56A H 0.226977 0.327589 1.043531 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5437(3) 0.3564(2) 0.3853(2) 0.0368(8) Uani 1 1 d . . . . .
H26A H 0.566186 0.424784 0.399499 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3691(3) 0.1061(3) 0.5073(2) 0.0357(8) Uani 1 1 d . . . . .
H23A H 0.426387 0.168732 0.518571 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5354(3) 0.4192(2) 0.7873(2) 0.0360(8) Uani 1 1 d . . . . .
H40A H 0.577715 0.435716 0.851620 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3792(3) 0.0631(3) 0.5768(2) 0.0439(9) Uani 1 1 d . . . . .
H22A H 0.442755 0.096462 0.635847 0.053 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
Br3 Mn2 2.4945(5) . ?
Br1 Mn1 2.4822(5) . ?
Br2 Mn1 2.5271(5) . ?
Br4 Mn2 2.5255(5) . ?
Mn1 O1 2.0218(19) . ?
Mn1 O2 2.1259(18) . ?
Mn2 O3 2.0417(19) . ?
Mn2 O4 2.1530(18) 1_566 ?
P2 O2 1.5018(19) . ?
P2 C36 1.796(3) . ?
P2 C30 1.796(3) . ?
P2 C42 1.825(3) . ?
P4 O4 1.5046(19) . ?
P4 C1 1.795(3) . ?
P4 C7 1.795(3) . ?
P4 C13 1.817(3) . ?
P3 O3 1.496(2) . ?
P3 C47 1.794(3) . ?
P3 C53 1.802(3) . ?
P3 C46 1.819(3) . ?
P1 O1 1.499(2) . ?
P1 C24 1.795(3) . ?
P1 C18 1.800(3) . ?
P1 C17 1.812(3) . ?
N2 C42 1.341(3) . ?
N2 C46 1.346(3) . ?
C15 C14 1.383(4) . ?
C15 C16 1.384(4) . ?
C15 H15A 0.9500 . ?
N1 C13 1.345(3) . ?
N1 C17 1.348(3) . ?
C45 C44 1.385(4) . ?
C45 C46 1.389(4) . ?
C45 H45A 0.9500 . ?
C35 C34 1.387(4) . ?
C35 C30 1.399(4) . ?
C35 H35A 0.9500 . ?
C6 C5 1.390(4) . ?
C6 C1 1.393(4) . ?
C6 H6A 0.9500 . ?
C4 C5 1.376(4) . ?
C4 C3 1.376(4) . ?
C4 H4B 0.9500 . ?
C30 C31 1.390(4) . ?
C14 C13 1.392(4) . ?
C14 H14A 0.9500 . ?
C32 C31 1.383(4) . ?
C32 C33 1.383(4) . ?
C32 H32A 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16A 0.9500 . ?
C42 C43 1.397(4) . ?
C1 C2 1.400(4) . ?
C31 H31A 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33A 0.9500 . ?
C43 C44 1.378(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C34 H34A 0.9500 . ?
C53 C54 1.388(4) . ?
C53 C58 1.388(4) . ?
C21 C20 1.368(5) . ?
C21 C22 1.380(5) . ?
C21 H21A 0.9500 . ?
C3 C2 1.384(4) . ?
C3 H3A 0.9500 . ?
C37 C38 1.392(5) . ?
C37 C36 1.394(4) . ?
C37 H37A 0.9500 . ?
C54 C55 1.390(4) . ?
C54 H54A 0.9500 . ?
C19 C20 1.390(4) . ?
C19 C18 1.392(4) . ?
C19 H19A 0.9500 . ?
C29 C28 1.390(4) . ?
C29 C24 1.395(4) . ?
C29 H29A 0.9500 . ?
C10 C11 1.371(5) . ?
C10 C9 1.376(5) . ?
C10 H10A 0.9500 . ?
C38 C39 1.379(5) . ?
C38 H38A 0.9500 . ?
C2 H2B 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55A 0.9500 . ?
C20 H20A 0.9500 . ?
C51 C50 1.366(5) . ?
C51 C52 1.378(5) . ?
C51 H51A 0.9500 . ?
C24 C25 1.395(4) . ?
C8 C9 1.375(4) . ?
C8 C7 1.393(4) . ?
C8 H8A 0.9500 . ?
C57 C56 1.374(4) . ?
C57 C58 1.392(4) . ?
C57 H57A 0.9500 . ?
C48 C49 1.387(4) . ?
C48 C47 1.389(4) . ?
C48 H48A 0.9500 . ?
C52 C47 1.402(4) . ?
C52 H52A 0.9500 . ?
C9 H9A 0.9500 . ?
C28 C27 1.381(5) . ?
C28 H28A 0.9500 . ?
C49 C50 1.380(5) . ?
C49 H49A 0.9500 . ?
C41 C40 1.389(4) . ?
C41 C36 1.393(4) . ?
C41 H41A 0.9500 . ?
C12 C11 1.391(4) . ?
C12 C7 1.397(4) . ?
C12 H12A 0.9500 . ?
C11 H11A 0.9500 . ?
C58 H58A 0.9500 . ?
C39 C40 1.381(5) . ?
C39 H39A 0.9500 . ?
C25 C26 1.376(4) . ?
C25 H25A 0.9500 . ?
C5 H5A 0.9500 . ?
C27 C26 1.371(5) . ?
C27 H27A 0.9500 . ?
C50 H50A 0.9500 . ?
C18 C23 1.388(4) . ?
C56 H56A 0.9500 . ?
C26 H26A 0.9500 . ?
C23 C22 1.386(4) . ?
C23 H23A 0.9500 . ?
C40 H40A 0.9500 . ?
C22 H22A 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
O1 Mn1 O2 87.71(7) . . ?
O1 Mn1 Br1 121.72(6) . . ?
O2 Mn1 Br1 95.33(5) . . ?
O1 Mn1 Br2 122.95(6) . . ?
O2 Mn1 Br2 100.97(5) . . ?
Br1 Mn1 Br2 113.494(18) . . ?
O3 Mn2 O4 87.93(7) . 1_566 ?
O3 Mn2 Br3 135.92(6) . . ?
O4 Mn2 Br3 96.54(5) 1_566 . ?
O3 Mn2 Br4 111.75(6) . . ?
O4 Mn2 Br4 101.34(5) 1_566 . ?
Br3 Mn2 Br4 110.236(18) . . ?
O2 P2 C36 114.40(12) . . ?
O2 P2 C30 110.47(12) . . ?
C36 P2 C30 107.17(12) . . ?
O2 P2 C42 110.73(11) . . ?
C36 P2 C42 106.49(13) . . ?
C30 P2 C42 107.23(12) . . ?
O4 P4 C1 114.95(12) . . ?
O4 P4 C7 111.79(12) . . ?
C1 P4 C7 105.27(12) . . ?
O4 P4 C13 110.33(11) . . ?
C1 P4 C13 108.27(13) . . ?
C7 P4 C13 105.70(12) . . ?
O3 P3 C47 112.43(13) . . ?
O3 P3 C53 110.96(12) . . ?
C47 P3 C53 109.01(13) . . ?
O3 P3 C46 109.21(12) . . ?
C47 P3 C46 110.07(13) . . ?
C53 P3 C46 104.90(12) . . ?
O1 P1 C24 111.27(13) . . ?
O1 P1 C18 113.02(12) . . ?
C24 P1 C18 107.19(13) . . ?
O1 P1 C17 108.01(12) . . ?
C24 P1 C17 109.94(13) . . ?
C18 P1 C17 107.33(12) . . ?
P3 O3 Mn2 164.25(14) . . ?
P4 O4 Mn2 134.98(11) . 1_544 ?
P1 O1 Mn1 171.16(13) . . ?
P2 O2 Mn1 145.36(11) . . ?
C42 N2 C46 116.7(2) . . ?
C14 C15 C16 118.9(2) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C13 N1 C17 116.5(2) . . ?
C44 C45 C46 118.5(2) . . ?
C44 C45 H45A 120.8 . . ?
C46 C45 H45A 120.8 . . ?
C34 C35 C30 119.8(3) . . ?
C34 C35 H35A 120.1 . . ?
C30 C35 H35A 120.1 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4B 119.7 . . ?
C3 C4 H4B 119.7 . . ?
C31 C30 C35 119.6(2) . . ?
C31 C30 P2 117.6(2) . . ?
C35 C30 P2 122.7(2) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 H16A 120.6 . . ?
C17 C16 H16A 120.6 . . ?
N1 C13 C14 123.7(2) . . ?
N1 C13 P4 116.04(19) . . ?
C14 C13 P4 120.2(2) . . ?
N2 C42 C43 123.6(2) . . ?
N2 C42 P2 117.21(19) . . ?
C43 C42 P2 119.2(2) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 P4 123.1(2) . . ?
C2 C1 P4 117.7(2) . . ?
N2 C46 C45 123.6(2) . . ?
N2 C46 P3 116.52(19) . . ?
C45 C46 P3 119.8(2) . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C44 C43 C42 118.4(3) . . ?
C44 C43 H43A 120.8 . . ?
C42 C43 H43A 120.8 . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C54 C53 C58 120.0(3) . . ?
C54 C53 P3 122.0(2) . . ?
C58 C53 P3 117.9(2) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C28 C29 C24 119.2(3) . . ?
C28 C29 H29A 120.4 . . ?
C24 C29 H29A 120.4 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2B 120.0 . . ?
C1 C2 H2B 120.0 . . ?
C56 C55 C54 119.8(3) . . ?
C56 C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C29 C24 C25 120.1(3) . . ?
C29 C24 P1 121.5(2) . . ?
C25 C24 P1 118.4(2) . . ?
N1 C17 C16 123.6(2) . . ?
N1 C17 P1 116.36(19) . . ?
C16 C17 P1 119.9(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C56 C57 C58 120.3(3) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C51 C52 C47 119.6(3) . . ?
C51 C52 H52A 120.2 . . ?
C47 C52 H52A 120.2 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?
C40 C41 C36 120.2(3) . . ?
C40 C41 H41A 119.9 . . ?
C36 C41 H41A 119.9 . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 H12A 120.4 . . ?
C7 C12 H12A 120.4 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C53 C58 C57 119.6(3) . . ?
C53 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C41 C36 C37 119.4(3) . . ?
C41 C36 P2 121.3(2) . . ?
C37 C36 P2 119.2(2) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C48 C47 C52 119.5(3) . . ?
C48 C47 P3 123.6(2) . . ?
C52 C47 P3 116.9(2) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C23 C18 C19 119.5(3) . . ?
C23 C18 P1 119.3(2) . . ?
C19 C18 P1 120.9(2) . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 P4 120.5(2) . . ?
C12 C7 P4 120.2(2) . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 H56A 119.8 . . ?
C55 C56 H56A 119.8 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C22 C23 C18 120.3(3) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_200_K
_database_code_depnum_ccdc_archive 'CCDC 1872581'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.182(2)
_cell_length_b                   15.175(3)
_cell_length_c                   16.539(3)
_cell_angle_alpha                98.923(6)
_cell_angle_beta                 110.826(6)
_cell_angle_gamma                108.110(6)
_cell_volume                     2804.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9451
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.1

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.462
_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.723
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59032
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         27.153
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12296
_reflns_number_gt                9803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.5189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12296
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.10848(3) 0.27023(2) 0.37128(2) 0.02588(8) Uani 1 1 d . . . . .
Mn2 Mn 0.11578(3) 0.75588(2) 0.88755(3) 0.02866(9) Uani 1 1 d . . . . .
Br1 Br -0.11194(2) 0.22001(2) 0.30356(2) 0.03575(7) Uani 1 1 d . . . . .
Br2 Br 0.22360(2) 0.44816(2) 0.43302(2) 0.03069(6) Uani 1 1 d . . . . .
Br3 Br -0.10556(2) 0.69862(2) 0.81607(2) 0.03508(7) Uani 1 1 d . . . . .
Br4 Br 0.21254(2) 0.93613(2) 0.93441(2) 0.02980(6) Uani 1 1 d . . . . .
P1 P 0.22195(5) -0.19391(4) 0.11529(4) 0.02271(12) Uani 1 1 d . . . . .
P2 P 0.25579(6) 0.12216(4) 0.33670(4) 0.02581(13) Uani 1 1 d . . . . .
P3 P 0.19314(5) 0.28566(4) 0.59813(4) 0.02223(12) Uani 1 1 d . . . . .
P4 P 0.23797(6) 0.58980(4) 0.84374(4) 0.02390(13) Uani 1 1 d . . . . .
O1 O 0.15243(14) -0.26083(11) 0.02001(11) 0.0301(4) Uani 1 1 d . . . . .
O2 O 0.18524(17) 0.18127(12) 0.34238(11) 0.0355(4) Uani 1 1 d . . . . .
O3 O 0.14298(15) 0.24249(11) 0.49770(11) 0.0292(4) Uani 1 1 d . . . . .
O4 O 0.16983(16) 0.64820(12) 0.85846(11) 0.0341(4) Uani 1 1 d . . . . .
N1 N 0.22117(16) -0.03512(12) 0.21300(12) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.19965(16) 0.44082(12) 0.70897(12) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.3769(2) -0.12939(16) 0.14715(15) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.4250(2) -0.03333(17) 0.14914(17) 0.0311(5) Uani 1 1 d . . . . .
H2B H 0.376499 0.002416 0.136861 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5439(2) 0.0107(2) 0.16903(18) 0.0390(6) Uani 1 1 d . . . . .
H3A H 0.576571 0.076324 0.169926 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6143(2) -0.0406(2) 0.18739(19) 0.0437(7) Uani 1 1 d . . . . .
H4A H 0.695717 -0.010088 0.201274 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5679(2) -0.1357(2) 0.1859(2) 0.0490(8) Uani 1 1 d . . . . .
H5A H 0.617225 -0.170695 0.198685 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4493(2) -0.18056(19) 0.16570(19) 0.0386(6) Uani 1 1 d . . . . .
H6A H 0.417341 -0.246404 0.164518 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2156(2) -0.25852(17) 0.19658(18) 0.0306(5) Uani 1 1 d . . . . .
C8 C 0.1501(3) -0.35827(19) 0.1680(2) 0.0458(7) Uani 1 1 d . . . . .
H8A H 0.107825 -0.392688 0.105135 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1468(3) -0.4072(2) 0.2321(3) 0.0643(10) Uani 1 1 d . . . . .
H9A H 0.102196 -0.475277 0.212955 0.077 Uiso 1 1 calc R U . . .
C10 C 0.2076(3) -0.3577(3) 0.3223(3) 0.0642(10) Uani 1 1 d . . . . .
H10A H 0.205482 -0.391794 0.365637 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2717(3) -0.2593(3) 0.3513(2) 0.0583(9) Uani 1 1 d . . . . .
H11A H 0.313327 -0.225425 0.414245 0.070 Uiso 1 1 calc R U . . .
C12 C 0.2754(3) -0.2095(2) 0.28859(19) 0.0445(7) Uani 1 1 d . . . . .
H12A H 0.319315 -0.141262 0.308608 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4001(2) 0.19650(16) 0.35051(16) 0.0309(5) Uani 1 1 d . . . . .
C14 C 0.4325(3) 0.29627(18) 0.37047(18) 0.0409(7) Uani 1 1 d . . . . .
H14A H 0.377472 0.323519 0.373250 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5452(3) 0.3556(2) 0.3863(2) 0.0516(8) Uani 1 1 d . . . . .
H15A H 0.568429 0.424044 0.401637 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6237(3) 0.3167(2) 0.3800(2) 0.0534(8) Uani 1 1 d . . . . .
H16A H 0.700936 0.358276 0.390845 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5915(3) 0.2168(2) 0.3579(2) 0.0515(8) Uani 1 1 d . . . . .
H17A H 0.645852 0.189929 0.352557 0.062 Uiso 1 1 calc R U . . .
C18 C 0.4792(2) 0.1568(2) 0.3436(2) 0.0434(7) Uani 1 1 d . . . . .
H18A H 0.456541 0.088436 0.329081 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2767(2) 0.05953(18) 0.42111(16) 0.0303(5) Uani 1 1 d . . . . .
C20 C 0.1943(2) -0.03227(19) 0.40571(18) 0.0377(6) Uani 1 1 d . . . . .
H20A H 0.129820 -0.065842 0.347680 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2065(3) -0.0744(2) 0.4749(2) 0.0480(8) Uani 1 1 d . . . . .
H21A H 0.150909 -0.137520 0.464024 0.058 Uiso 1 1 calc R U . . .
C22 C 0.2980(3) -0.0262(3) 0.5589(2) 0.0577(9) Uani 1 1 d . . . . .
H22A H 0.304937 -0.055362 0.606380 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3798(3) 0.0642(3) 0.5751(2) 0.0630(10) Uani 1 1 d . . . . .
H23A H 0.443575 0.097260 0.633556 0.076 Uiso 1 1 calc R U . . .
C24 C 0.3696(3) 0.1073(2) 0.50625(19) 0.0503(8) Uani 1 1 d . . . . .
H24A H 0.426637 0.169891 0.517560 0.060 Uiso 1 1 calc R U . . .
C25 C 0.15975(19) -0.10556(15) 0.13318(15) 0.0213(5) Uani 1 1 d . . . . .
C26 C 0.05224(19) -0.11480(16) 0.06812(15) 0.0236(5) Uani 1 1 d . . . . .
H26A H 0.009939 -0.167556 0.013780 0.028 Uiso 1 1 calc R U . . .
C27 C 0.0081(2) -0.04564(17) 0.08407(15) 0.0253(5) Uani 1 1 d . . . . .
H27A H -0.064955 -0.049782 0.040671 0.030 Uiso 1 1 calc R U . . .
C28 C 0.0722(2) 0.02980(16) 0.16448(15) 0.0241(5) Uani 1 1 d . . . . .
H28A H 0.045576 0.079659 0.176460 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1760(2) 0.03075(15) 0.22692(15) 0.0228(5) Uani 1 1 d . . . . .
C30 C 0.15008(19) 0.19412(15) 0.64998(16) 0.0239(5) Uani 1 1 d . . . . .
C31 C 0.1255(2) 0.09890(16) 0.60572(17) 0.0301(5) Uani 1 1 d . . . . .
H31A H 0.125187 0.083573 0.547683 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1017(2) 0.02675(18) 0.64622(19) 0.0364(6) Uani 1 1 d . . . . .
H32A H 0.084042 -0.038228 0.615481 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1034(2) 0.04827(19) 0.7305(2) 0.0380(6) Uani 1 1 d . . . . .
H33A H 0.089114 -0.001328 0.758664 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1259(2) 0.1422(2) 0.77425(19) 0.0400(6) Uani 1 1 d . . . . .
H34A H 0.126230 0.156839 0.832341 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1480(2) 0.21538(18) 0.73396(17) 0.0337(6) Uani 1 1 d . . . . .
H35A H 0.161560 0.279562 0.763663 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3520(2) 0.34435(15) 0.65334(17) 0.0282(5) Uani 1 1 d . . . . .
C37 C 0.4133(2) 0.3710(2) 0.6018(2) 0.0438(7) Uani 1 1 d . . . . .
H37A H 0.372292 0.353836 0.537698 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5348(3) 0.4229(3) 0.6448(3) 0.0643(10) Uani 1 1 d . . . . .
H38A H 0.576956 0.441614 0.609974 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5946(3) 0.4474(2) 0.7373(3) 0.0610(10) Uani 1 1 d . . . . .
H39A H 0.677504 0.484463 0.766136 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5356(2) 0.4189(2) 0.7886(2) 0.0491(8) Uani 1 1 d . . . . .
H40A H 0.577742 0.434744 0.852441 0.059 Uiso 1 1 calc R U . . .
C41 C 0.4141(2) 0.36682(18) 0.74669(19) 0.0386(6) Uani 1 1 d . . . . .
H41A H 0.373126 0.346392 0.781901 0.046 Uiso 1 1 calc R U . . .
C42 C 0.13838(19) 0.37732(15) 0.62559(15) 0.0218(5) Uani 1 1 d . . . . .
C43 C 0.0356(2) 0.37721(17) 0.56076(16) 0.0276(5) Uani 1 1 d . . . . .
H43A H -0.006032 0.330125 0.502693 0.033 Uiso 1 1 calc R U . . .
C44 C -0.0039(2) 0.44763(17) 0.58351(16) 0.0291(5) Uani 1 1 d . . . . .
H44A H -0.073512 0.449710 0.541113 0.035 Uiso 1 1 calc R U . . .
C45 C 0.0592(2) 0.51488(16) 0.66858(16) 0.0269(5) Uani 1 1 d . . . . .
H45A H 0.034520 0.564531 0.685415 0.032 Uiso 1 1 calc R U . . .
C46 C 0.1591(2) 0.50832(15) 0.72872(15) 0.0218(5) Uani 1 1 d . . . . .
C47 C 0.3853(2) 0.66468(16) 0.86472(16) 0.0295(5) Uani 1 1 d . . . . .
C48 C 0.4490(2) 0.63512(18) 0.82267(17) 0.0344(6) Uani 1 1 d . . . . .
H48A H 0.414574 0.572372 0.780259 0.041 Uiso 1 1 calc R U . . .
C49 C 0.5625(2) 0.6976(2) 0.8430(2) 0.0451(7) Uani 1 1 d . . . . .
H49A H 0.606203 0.677718 0.814485 0.054 Uiso 1 1 calc R U . . .
C50 C 0.6123(3) 0.7886(2) 0.9045(2) 0.0539(9) Uani 1 1 d . . . . .
H50A H 0.690166 0.831313 0.917872 0.065 Uiso 1 1 calc R U . . .
C51 C 0.5508(3) 0.8180(2) 0.9464(2) 0.0599(9) Uani 1 1 d . . . . .
H51A H 0.586252 0.880569 0.989242 0.072 Uiso 1 1 calc R U . . .
C52 C 0.4371(3) 0.75667(18) 0.9266(2) 0.0468(7) Uani 1 1 d . . . . .
H52A H 0.394242 0.777476 0.955461 0.056 Uiso 1 1 calc R U . . .
C53 C 0.2447(2) 0.51113(16) 0.91477(15) 0.0266(5) Uani 1 1 d . . . . .
C54 C 0.3214(2) 0.46387(18) 0.92689(17) 0.0329(6) Uani 1 1 d . . . . .
H54A H 0.378127 0.478002 0.902775 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3152(3) 0.39584(19) 0.97436(18) 0.0400(6) Uani 1 1 d . . . . .
H55A H 0.367141 0.363005 0.982433 0.048 Uiso 1 1 calc R U . . .
C56 C 0.2329(3) 0.3763(2) 1.00975(19) 0.0450(7) Uani 1 1 d . . . . .
H56A H 0.227159 0.328739 1.040969 0.054 Uiso 1 1 calc R U . . .
C57 C 0.1596(3) 0.4252(2) 1.0000(2) 0.0542(8) Uani 1 1 d . . . . .
H57A H 0.104785 0.412553 1.025973 0.065 Uiso 1 1 calc R U . . .
C58 C 0.1651(2) 0.4928(2) 0.95255(19) 0.0417(7) Uani 1 1 d . . . . .
H58A H 0.114217 0.526537 0.945989 0.050 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 O2 2.0168(16) . ?
Mn1 O3 2.1146(16) . ?
Mn1 Br2 2.4762(6) . ?
Mn1 Br1 2.5144(6) . ?
Mn2 O4 2.0330(16) . ?
Mn2 O1 2.1431(18) 1_566 ?
Mn2 Br4 2.4859(6) . ?
Mn2 Br3 2.5135(6) . ?
P1 O1 1.5008(17) . ?
P1 C7 1.793(2) . ?
P1 C1 1.800(2) . ?
P1 C25 1.814(2) . ?
P2 O2 1.4943(17) . ?
P2 C13 1.795(3) . ?
P2 C19 1.797(2) . ?
P2 C29 1.811(2) . ?
P3 O3 1.4958(17) . ?
P3 C30 1.792(2) . ?
P3 C36 1.800(2) . ?
P3 C42 1.823(2) . ?
P4 O4 1.4949(17) . ?
P4 C47 1.792(3) . ?
P4 C53 1.800(2) . ?
P4 C46 1.815(2) . ?
N1 C29 1.343(3) . ?
N1 C25 1.344(3) . ?
N2 C42 1.339(3) . ?
N2 C46 1.343(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.387(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.370(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.386(4) . ?
C7 C8 1.391(3) . ?
C8 C9 1.390(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.365(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.384(4) . ?
C13 C14 1.388(3) . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.366(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.384(4) . ?
C19 C20 1.392(4) . ?
C20 C21 1.381(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.366(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.369(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(3) . ?
C26 C27 1.383(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28A 0.9500 . ?
C30 C35 1.388(3) . ?
C30 C31 1.393(3) . ?
C31 C32 1.382(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C41 1.391(4) . ?
C36 C37 1.392(4) . ?
C37 C38 1.386(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.373(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.397(3) . ?
C43 C44 1.384(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.381(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45A 0.9500 . ?
C47 C52 1.389(3) . ?
C47 C48 1.393(4) . ?
C48 C49 1.383(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.378(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.366(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.381(4) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C58 1.381(3) . ?
C53 C54 1.389(3) . ?
C54 C55 1.390(3) . ?
C54 H54A 0.9500 . ?
C55 C56 1.383(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.372(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.386(4) . ?
C57 H57A 0.9500 . ?
C58 H58A 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
O2 Mn1 O3 88.87(6) . . ?
O2 Mn1 Br2 120.11(6) . . ?
O3 Mn1 Br2 96.55(4) . . ?
O2 Mn1 Br1 122.67(6) . . ?
O3 Mn1 Br1 101.94(5) . . ?
Br2 Mn1 Br1 114.312(18) . . ?
O4 Mn2 O1 89.08(6) . 1_566 ?
O4 Mn2 Br4 133.35(6) . . ?
O1 Mn2 Br4 97.72(4) 1_566 . ?
O4 Mn2 Br3 112.36(6) . . ?
O1 Mn2 Br3 102.37(5) 1_566 . ?
Br4 Mn2 Br3 111.039(17) . . ?
O1 P1 C7 111.56(11) . . ?
O1 P1 C1 114.83(10) . . ?
C7 P1 C1 105.45(11) . . ?
O1 P1 C25 110.24(10) . . ?
C7 P1 C25 106.01(11) . . ?
C1 P1 C25 108.27(10) . . ?
O2 P2 C13 111.35(11) . . ?
O2 P2 C19 113.19(11) . . ?
C13 P2 C19 106.96(12) . . ?
O2 P2 C29 107.99(10) . . ?
C13 P2 C29 110.00(11) . . ?
C19 P2 C29 107.25(11) . . ?
O3 P3 C30 110.63(10) . . ?
O3 P3 C36 114.16(11) . . ?
C30 P3 C36 107.26(11) . . ?
O3 P3 C42 110.72(10) . . ?
C30 P3 C42 107.35(10) . . ?
C36 P3 C42 106.41(10) . . ?
O4 P4 C47 112.36(11) . . ?
O4 P4 C53 110.87(11) . . ?
C47 P4 C53 109.03(11) . . ?
O4 P4 C46 109.21(10) . . ?
C47 P4 C46 110.28(11) . . ?
C53 P4 C46 104.82(10) . . ?
P1 O1 Mn2 135.39(10) . 1_544 ?
P2 O2 Mn1 170.79(12) . . ?
P3 O3 Mn1 146.17(10) . . ?
P4 O4 Mn2 165.72(12) . . ?
C29 N1 C25 116.57(19) . . ?
C42 N2 C46 116.73(19) . . ?
C2 C1 C6 119.2(2) . . ?
C2 C1 P1 122.89(18) . . ?
C6 C1 P1 117.84(18) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2B 119.9 . . ?
C3 C2 H2B 119.9 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C12 C7 C8 119.3(2) . . ?
C12 C7 P1 120.34(19) . . ?
C8 C7 P1 120.4(2) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C18 C13 C14 120.1(2) . . ?
C18 C13 P2 121.62(19) . . ?
C14 C13 P2 118.3(2) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C13 C18 C17 120.0(3) . . ?
C13 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C24 C19 C20 119.1(2) . . ?
C24 C19 P2 119.3(2) . . ?
C20 C19 P2 121.21(19) . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
N1 C25 C26 123.5(2) . . ?
N1 C25 P1 116.07(16) . . ?
C26 C25 P1 120.42(17) . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 H27A 120.6 . . ?
C28 C27 H27A 120.6 . . ?
C29 C28 C27 118.4(2) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
N1 C29 C28 124.0(2) . . ?
N1 C29 P2 116.23(17) . . ?
C28 C29 P2 119.75(17) . . ?
C35 C30 C31 119.5(2) . . ?
C35 C30 P3 122.82(18) . . ?
C31 C30 P3 117.51(18) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 119.9(2) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C30 C35 C34 119.6(2) . . ?
C30 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C41 C36 C37 119.5(2) . . ?
C41 C36 P3 121.35(19) . . ?
C37 C36 P3 119.1(2) . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37A 120.3 . . ?
C36 C37 H37A 120.3 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 C36 120.3(3) . . ?
C40 C41 H41A 119.8 . . ?
C36 C41 H41A 119.8 . . ?
N2 C42 C43 123.6(2) . . ?
N2 C42 P3 117.00(16) . . ?
C43 C42 P3 119.38(17) . . ?
C44 C43 C42 118.1(2) . . ?
C44 C43 H43A 121.0 . . ?
C42 C43 H43A 121.0 . . ?
C45 C44 C43 119.2(2) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 118.5(2) . . ?
C44 C45 H45A 120.7 . . ?
C46 C45 H45A 120.7 . . ?
N2 C46 C45 123.8(2) . . ?
N2 C46 P4 116.37(16) . . ?
C45 C46 P4 119.73(17) . . ?
C52 C47 C48 119.4(2) . . ?
C52 C47 P4 117.2(2) . . ?
C48 C47 P4 123.46(18) . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C51 C52 C47 120.2(3) . . ?
C51 C52 H52A 119.9 . . ?
C47 C52 H52A 119.9 . . ?
C58 C53 C54 119.9(2) . . ?
C58 C53 P4 118.22(19) . . ?
C54 C53 P4 121.77(18) . . ?
C53 C54 C55 120.0(2) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H55A 120.2 . . ?
C54 C55 H55A 120.2 . . ?
C57 C56 C55 120.4(3) . . ?
C57 C56 H56A 119.8 . . ?
C55 C56 H56A 119.8 . . ?
C56 C57 C58 120.3(3) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
C53 C58 C57 119.9(3) . . ?
C53 C58 H58A 120.1 . . ?
C57 C58 H58A 120.1 . . ?

_refine_diff_density_max         1.346
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_410_K
_database_code_depnum_ccdc_archive 'CCDC 1872588'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4868(12)
_cell_length_b                   12.5077(14)
_cell_length_c                   12.6045(13)
_cell_angle_alpha                85.095(4)
_cell_angle_beta                 68.271(4)
_cell_angle_gamma                82.281(4)
_cell_volume                     1520.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    410(2)
_cell_measurement_reflns_used    7485
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.192
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      410(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28927
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_av_R_equivalents  0.1737
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         25.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5555
_reflns_number_gt                3317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1141P)²+1.5038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5555
_refine_ls_number_parameters     334
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2288
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.14456(9) -0.01716(6) 0.21326(7) 0.0913(3) Uani 1 1 d . . . . .
Br2 Br 1.14678(13) 0.14607(9) -0.08891(8) 0.1211(4) Uani 1 1 d . . . . .
Mn1 Mn 1.05827(9) 0.14315(8) 0.12129(9) 0.0673(3) Uani 1 1 d . . . . .
P2 P 0.21963(16) 0.31267(13) 0.21770(16) 0.0609(5) Uani 1 1 d . . . . .
P1 P 0.70985(17) 0.23407(17) 0.26201(18) 0.0768(6) Uani 1 1 d . . . . .
N1 N 0.4734(5) 0.2574(4) 0.2217(4) 0.0582(13) Uani 1 1 d . . . . .
O2 O 0.1294(5) 0.2718(4) 0.1661(5) 0.0897(16) Uani 1 1 d . . . . .
C5 C 0.3916(6) 0.2412(5) 0.1661(5) 0.0571(15) Uani 1 1 d . . . . .
O1 O 0.8552(5) 0.1886(6) 0.1967(6) 0.118(2) Uani 1 1 d . . . . .
C1 C 0.6020(6) 0.2046(5) 0.1872(6) 0.0620(16) Uani 1 1 d . . . . .
C4 C 0.4341(6) 0.1729(6) 0.0750(6) 0.074(2) Uani 1 1 d . . . . .
H4A H 0.375683 0.164610 0.036660 0.089 Uiso 1 1 calc R U . . .
C2 C 0.6481(7) 0.1327(5) 0.0992(7) 0.079(2) Uani 1 1 d . . . . .
H2A H 0.735879 0.095010 0.079345 0.094 Uiso 1 1 calc R U . . .
C12 C 0.6444(9) 0.1818(7) 0.4060(8) 0.094(3) Uani 1 1 d . . . . .
C9 C 0.226(2) 0.6714(11) 0.1362(17) 0.195(11) Uani 1 1 d . . . . .
H9A H 0.226692 0.744647 0.115907 0.234 Uiso 1 1 calc R U . . .
C10 C 0.129(2) 0.6228(12) 0.1368(11) 0.174(8) Uani 1 1 d . . . . .
H10A H 0.054606 0.663156 0.123308 0.209 Uiso 1 1 calc R U . . .
C15 C 0.560(2) 0.1046(13) 0.6292(13) 0.169(6) Uani 1 1 d . . . . .
H15A H 0.532001 0.077603 0.704454 0.203 Uiso 1 1 calc R U . . .
C24 C 0.1603(6) 0.2934(6) 0.3678(6) 0.0730(19) Uani 1 1 d . . . . .
C6 C 0.2330(8) 0.4528(6) 0.1816(7) 0.085(2) Uani 1 1 d . . . . .
C22 C 0.7460(15) 0.5469(8) 0.1624(12) 0.151(5) Uani 1 1 d D . . . .
H22A H 0.790491 0.582470 0.093134 0.181 Uiso 1 1 calc R U . . .
C13 C 0.7351(14) 0.1513(18) 0.4602(14) 0.214(9) Uani 1 1 d . . . . .
H13A H 0.828871 0.156292 0.421620 0.257 Uiso 1 1 calc R U . . .
C21 C 0.6729(18) 0.6040(11) 0.2542(13) 0.202(9) Uani 1 1 d D . . . .
H21A H 0.661169 0.679088 0.251135 0.243 Uiso 1 1 calc R U . . .
C7 C 0.3380(13) 0.5025(7) 0.1825(17) 0.201(8) Uani 1 1 d . . . . .
H7A H 0.414173 0.463660 0.194082 0.242 Uiso 1 1 calc R U . . .
C28 C 0.093(4) 0.3496(17) 0.5596(14) 0.36(2) Uani 1 1 d . . . . .
H28A H 0.082037 0.404236 0.609001 0.436 Uiso 1 1 calc R U . . .
C25 C 0.1504(13) 0.1903(10) 0.4168(9) 0.131(4) Uani 1 1 d . . . . .
H25A H 0.175632 0.132331 0.368904 0.157 Uiso 1 1 calc R U . . .
C16 C 0.4670(15) 0.1346(10) 0.5803(10) 0.135(4) Uani 1 1 d . . . . .
H16A H 0.374196 0.128082 0.621897 0.162 Uiso 1 1 calc R U . . .
C11 C 0.1254(12) 0.5121(8) 0.1564(9) 0.119(3) Uani 1 1 d . . . . .
H11A H 0.053117 0.478735 0.152838 0.143 Uiso 1 1 calc R U . . .
C19 C 0.613(2) 0.4362(9) 0.3535(12) 0.301(17) Uani 1 1 d D . . . .
H19A H 0.553745 0.402149 0.417594 0.362 Uiso 1 1 calc R U . . .
C3 C 0.5656(7) 0.1175(6) 0.0427(7) 0.085(2) Uani 1 1 d . . . . .
H3A H 0.596383 0.070536 -0.017237 0.102 Uiso 1 1 calc R U . . .
C14 C 0.688(3) 0.113(2) 0.571(2) 0.255(12) Uani 1 1 d . . . . .
H14A H 0.751621 0.092871 0.606664 0.306 Uiso 1 1 calc R U . . .
C17 C 0.5061(10) 0.1754(8) 0.4689(8) 0.102(3) Uani 1 1 d . . . . .
H17A H 0.440019 0.198245 0.436556 0.123 Uiso 1 1 calc R U . . .
C23 C 0.7564(15) 0.4373(8) 0.1687(9) 0.150(5) Uani 1 1 d D . . . .
H23A H 0.809773 0.400954 0.102609 0.180 Uiso 1 1 calc R U . . .
C8 C 0.329(2) 0.6175(11) 0.165(2) 0.260(13) Uani 1 1 d . U . . .
H8A H 0.395268 0.655214 0.173433 0.313 Uiso 1 1 calc R U . . .
C18 C 0.6947(7) 0.3770(7) 0.2641(7) 0.089(2) Uani 1 1 d D U . . .
C20 C 0.617(4) 0.5454(11) 0.3525(15) 0.40(2) Uani 1 1 d D U . . .
H20A H 0.578873 0.580444 0.421319 0.478 Uiso 1 1 calc R U . . .
C26 C 0.1050(15) 0.1692(13) 0.5327(10) 0.158(5) Uani 1 1 d . . . . .
H26A H 0.102011 0.098139 0.561360 0.190 Uiso 1 1 calc R U . . .
C27 C 0.0667(19) 0.2466(15) 0.6015(11) 0.198(8) Uani 1 1 d . . . . .
H27A H 0.021223 0.233358 0.679347 0.237 Uiso 1 1 calc R U . . .
C29 C 0.138(3) 0.3711(12) 0.4410(13) 0.258(13) Uani 1 1 d . . . . .
H29A H 0.151971 0.441355 0.412665 0.310 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
Br1 Mn1 2.4647(13) . ?
Br2 Mn1 2.4606(14) . ?
Mn1 O1 2.008(5) . ?
Mn1 O2 2.062(5) 1_655 ?
P2 O2 1.490(5) . ?
P2 C24 1.765(8) . ?
P2 C6 1.784(7) . ?
P2 C5 1.809(6) . ?
P1 O1 1.497(5) . ?
P1 C12 1.785(10) . ?
P1 C18 1.775(9) . ?
P1 C1 1.807(7) . ?
N1 C5 1.335(8) . ?
N1 C1 1.349(7) . ?
C5 C4 1.391(9) . ?
C1 C2 1.389(9) . ?
C4 C3 1.387(10) . ?
C4 H4A 0.9300 . ?
C2 C3 1.348(10) . ?
C2 H2A 0.9300 . ?
C12 C13 1.362(14) . ?
C12 C17 1.381(12) . ?
C9 C10 1.25(2) . ?
C9 C8 1.35(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(18) . ?
C10 H10A 0.9300 . ?
C15 C14 1.29(3) . ?
C15 C16 1.332(19) . ?
C15 H15A 0.9300 . ?
C24 C29 1.334(14) . ?
C24 C25 1.381(13) . ?
C6 C7 1.340(14) . ?
C6 C11 1.387(13) . ?
C22 C21 1.333(9) . ?
C22 C23 1.359(9) . ?
C22 H22A 0.9300 . ?
C13 C14 1.37(2) . ?
C13 H13A 0.9300 . ?
C21 C20 1.357(9) . ?
C21 H21A 0.9300 . ?
C7 C8 1.432(17) . ?
C7 H7A 0.9300 . ?
C28 C27 1.37(3) . ?
C28 C29 1.41(2) . ?
C28 H28A 0.9300 . ?
C25 C26 1.373(14) . ?
C25 H25A 0.9300 . ?
C16 C17 1.381(14) . ?
C16 H16A 0.9300 . ?
C11 H11A 0.9300 . ?
C19 C18 1.344(8) . ?
C19 C20 1.370(9) . ?
C19 H19A 0.9300 . ?
C3 H3A 0.9300 . ?
C14 H14A 0.9300 . ?
C17 H17A 0.9300 . ?
C23 C18 1.354(8) . ?
C23 H23A 0.9300 . ?
C8 H8A 0.9300 . ?
C20 H20A 0.9300 . ?
C26 C27 1.278(18) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C29 H29A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 97.8(2) . 1_655 ?
O1 Mn1 Br2 115.5(2) . . ?
O2 Mn1 Br2 106.52(18) 1_655 . ?
O1 Mn1 Br1 114.2(2) . . ?
O2 Mn1 Br1 105.15(15) 1_655 . ?
Br2 Mn1 Br1 115.19(5) . . ?
O2 P2 C24 113.0(3) . . ?
O2 P2 C6 110.2(4) . . ?
C24 P2 C6 109.0(4) . . ?
O2 P2 C5 111.0(3) . . ?
C24 P2 C5 105.2(3) . . ?
C6 P2 C5 108.3(3) . . ?
O1 P1 C12 113.3(4) . . ?
O1 P1 C18 111.3(4) . . ?
C12 P1 C18 108.4(4) . . ?
O1 P1 C1 108.1(3) . . ?
C12 P1 C1 109.7(4) . . ?
C18 P1 C1 105.7(4) . . ?
C5 N1 C1 118.0(5) . . ?
P2 O2 Mn1 149.3(3) . 1_455 ?
N1 C5 C4 122.6(5) . . ?
N1 C5 P2 115.9(4) . . ?
C4 C5 P2 121.5(5) . . ?
P1 O1 Mn1 171.5(4) . . ?
N1 C1 C2 121.7(6) . . ?
N1 C1 P1 115.8(5) . . ?
C2 C1 P1 122.4(5) . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C13 C12 C17 117.2(11) . . ?
C13 C12 P1 118.4(10) . . ?
C17 C12 P1 124.3(6) . . ?
C10 C9 C8 119.9(15) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 123.7(17) . . ?
C9 C10 H10A 118.2 . . ?
C11 C10 H10A 118.2 . . ?
C14 C15 C16 119.2(16) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C29 C24 C25 114.8(10) . . ?
C29 C24 P2 124.8(9) . . ?
C25 C24 P2 120.0(7) . . ?
C7 C6 C11 119.7(9) . . ?
C7 C6 P2 123.0(7) . . ?
C11 C6 P2 117.2(8) . . ?
C21 C22 C23 120.7(12) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C12 C13 C14 119.9(15) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C22 C21 C20 115.6(13) . . ?
C22 C21 H21A 122.2 . . ?
C20 C21 H21A 122.2 . . ?
C6 C7 C8 117.8(14) . . ?
C6 C7 H7A 121.1 . . ?
C8 C7 H7A 121.1 . . ?
C27 C28 C29 118.9(17) . . ?
C27 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
C26 C25 C24 123.2(11) . . ?
C26 C25 H25A 118.4 . . ?
C24 C25 H25A 118.4 . . ?
C15 C16 C17 121.2(14) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C10 C11 C6 118.1(13) . . ?
C10 C11 H11A 121.0 . . ?
C6 C11 H11A 121.0 . . ?
C18 C19 C20 121.6(12) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C15 C14 C13 123.1(15) . . ?
C15 C14 H14A 118.5 . . ?
C13 C14 H14A 118.5 . . ?
C16 C17 C12 119.4(10) . . ?
C16 C17 H17A 120.3 . . ?
C12 C17 H17A 120.3 . . ?
C18 C23 C22 124.8(11) . . ?
C18 C23 H23A 117.6 . . ?
C22 C23 H23A 117.6 . . ?
C9 C8 C7 120.4(18) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C19 C18 C23 113.5(10) . . ?
C19 C18 P1 125.0(8) . . ?
C23 C18 P1 121.3(7) . . ?
C21 C20 C19 122.0(13) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C27 C26 C25 120.3(14) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 119.5(13) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C24 C29 C28 121.8(16) . . ?
C24 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_390_K
_database_code_depnum_ccdc_archive 'CCDC 1872586'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H47 Br4 Mn2 N2 O4 P4'
_chemical_formula_weight         1389.37

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3470(10)
_cell_length_b                   15.1937(12)
_cell_length_c                   17.2550(15)
_cell_angle_alpha                100.149(3)
_cell_angle_beta                 105.447(3)
_cell_angle_gamma                100.713(3)
_cell_volume                     2977.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    390(2)
_cell_measurement_reflns_used    8243
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1382
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.261
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      390(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35687
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10874
_reflns_number_gt                5582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10874
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.77876(6) 0.58094(4) 0.56153(4) 0.0749(2) Uani 1 1 d . . . . .
Br3 Br 0.79048(6) 1.07405(5) 1.06688(4) 0.0777(2) Uani 1 1 d . . . . .
Br4 Br 1.09931(6) 1.00503(5) 1.14988(6) 0.0950(3) Uani 1 1 d . . . . .
Br2 Br 1.09396(6) 0.50478(6) 0.63835(6) 0.1048(3) Uani 1 1 d . . . . .
Mn2 Mn 0.88638(7) 0.95234(5) 1.10426(5) 0.0549(3) Uani 1 1 d . . . . .
Mn1 Mn 0.88073(7) 0.46032(5) 0.59232(5) 0.0548(3) Uani 1 1 d . . . . .
P4 P 0.78142(12) -0.05019(9) 0.26615(9) 0.0508(4) Uani 1 1 d . . . . .
P2 P 0.78854(12) 0.45154(9) 0.76333(9) 0.0485(4) Uani 1 1 d . . . . .
P3 P 0.74779(13) 0.73182(9) 0.97717(9) 0.0559(4) Uani 1 1 d . . . . .
P1 P 0.73848(15) 0.24196(10) 0.46643(10) 0.0607(4) Uani 1 1 d . . . . .
O1 O 0.8037(4) 0.3379(3) 0.5120(3) 0.0876(14) Uani 1 1 d . . . . .
O3 O 0.8159(4) 0.8247(3) 1.0282(3) 0.0813(13) Uani 1 1 d . . . . .
N1 N 0.7783(4) 0.1073(3) 0.3633(3) 0.0474(11) Uani 1 1 d . . . . .
O4 O 0.8445(3) -0.0785(2) 0.2065(2) 0.0671(11) Uani 1 1 d . . . . .
N2 N 0.7865(3) 0.6044(3) 0.8666(2) 0.0437(10) Uani 1 1 d . . . . .
O2 O 0.8329(4) 0.4291(3) 0.6916(2) 0.0693(11) Uani 1 1 d . . . . .
C42 C 0.8411(4) 0.5731(3) 0.8140(3) 0.0456(13) Uani 1 1 d . . . . .
C46 C 0.8194(4) 0.6944(3) 0.9031(3) 0.0462(13) Uani 1 1 d . . . . .
C4 C 0.9152(5) 0.2513(4) 0.3940(3) 0.0620(15) Uani 1 1 d . . . . .
H4B H 0.938834 0.313712 0.420376 0.074 Uiso 1 1 calc R U . . .
C45 C 0.9053(5) 0.7552(4) 0.8883(3) 0.0592(15) Uani 1 1 d . . . . .
H45A H 0.924120 0.817894 0.913073 0.071 Uiso 1 1 calc R U . . .
C1 C 0.8382(4) 0.0706(3) 0.3163(3) 0.0455(13) Uani 1 1 d . . . . .
C43 C 0.9300(5) 0.6292(4) 0.7984(3) 0.0585(15) Uani 1 1 d . . . . .
H43A H 0.967396 0.604660 0.762754 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8177(5) 0.1962(4) 0.4012(3) 0.0488(13) Uani 1 1 d . . . . .
C18 C 0.5962(6) 0.2376(5) 0.4041(4) 0.0720(18) Uani 1 1 d . . . . .
C54 C 0.5403(6) 0.6724(5) 0.8459(4) 0.0799(19) Uani 1 1 d . . . . .
H54A H 0.575049 0.632566 0.819166 0.096 Uiso 1 1 calc R U . . .
C33 C 0.8844(6) 0.2707(6) 0.9396(7) 0.106(3) Uani 1 1 d . . . . .
H33A H 0.903110 0.232052 0.974577 0.127 Uiso 1 1 calc R U . . .
C3 C 0.9773(5) 0.2129(4) 0.3471(4) 0.0679(17) Uani 1 1 d . . . . .
H3A H 1.044366 0.248387 0.342560 0.081 Uiso 1 1 calc R U . . .
C47 C 0.7457(5) 0.6485(4) 1.0391(4) 0.0589(15) Uani 1 1 d . . . . .
C12 C 0.6289(5) -0.0665(4) 0.2192(3) 0.0567(14) Uani 1 1 d . . . . .
C44 C 0.9627(5) 0.7206(4) 0.8356(4) 0.0666(16) Uani 1 1 d . . . . .
H44A H 1.022809 0.759353 0.825874 0.080 Uiso 1 1 calc R U . . .
C53 C 0.6022(5) 0.7295(4) 0.9230(4) 0.0642(16) Uani 1 1 d . . . . .
C31 C 0.8429(5) 0.2987(4) 0.8056(4) 0.0726(18) Uani 1 1 d . . . . .
H31A H 0.833624 0.278764 0.749557 0.087 Uiso 1 1 calc R U . . .
C30 C 0.8325(5) 0.3861(4) 0.8364(4) 0.0563(15) Uani 1 1 d . . . . .
C32 C 0.8669(6) 0.2414(5) 0.8575(6) 0.097(3) Uani 1 1 d . . . . .
H32A H 0.871086 0.181925 0.836103 0.116 Uiso 1 1 calc R U . . .
C2 C 0.9378(5) 0.1218(4) 0.3076(3) 0.0603(15) Uani 1 1 d . . . . .
H2B H 0.977197 0.094232 0.275143 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7163(13) 0.0621(8) 0.6475(7) 0.166(5) Uani 1 1 d . . . . .
H27A H 0.712706 0.026094 0.685557 0.199 Uiso 1 1 calc R U . . .
C26 C 0.8146(11) 0.0874(8) 0.6316(6) 0.136(4) Uani 1 1 d . . . . .
H26A H 0.880125 0.070335 0.659125 0.163 Uiso 1 1 calc R U . . .
C37 C 0.5757(7) 0.4455(7) 0.6614(5) 0.136(4) Uani 1 1 d . . . . .
H37A H 0.615213 0.462440 0.625297 0.163 Uiso 1 1 calc R U . . .
C10 C 0.7690(12) -0.1477(8) 0.4679(6) 0.186(6) Uani 1 1 d . . . . .
H10A H 0.741581 -0.134123 0.512776 0.223 Uiso 1 1 calc R U . . .
C51 C 0.8375(7) 0.5998(7) 1.1581(5) 0.109(3) Uani 1 1 d . . . . .
H51A H 0.897309 0.612004 1.207559 0.131 Uiso 1 1 calc R U . . .
C41 C 0.5743(6) 0.4077(5) 0.7856(5) 0.098(2) Uani 1 1 d . . . . .
H41A H 0.612681 0.397643 0.836270 0.118 Uiso 1 1 calc R U . . .
C23 C 0.5490(9) 0.3122(6) 0.4189(6) 0.142(4) Uani 1 1 d . . . . .
H23A H 0.592508 0.365646 0.458717 0.170 Uiso 1 1 calc R U . . .
C14 C 0.4347(7) -0.1585(7) 0.1755(7) 0.163(5) Uani 1 1 d . . . . .
H14A H 0.382200 -0.211451 0.174796 0.195 Uiso 1 1 calc R U . . .
C21 C 0.3705(10) 0.2309(10) 0.3157(8) 0.144(4) Uani 1 1 d . . . . .
H21A H 0.294120 0.228079 0.287064 0.172 Uiso 1 1 calc R U . . .
C8 C 0.8579(10) -0.2387(8) 0.3961(9) 0.153(5) Uani 1 1 d . . . . .
H8A H 0.890934 -0.288835 0.391092 0.183 Uiso 1 1 calc R U . . .
C11 C 0.7584(9) -0.0949(6) 0.4104(5) 0.131(4) Uani 1 1 d . . . . .
H11A H 0.723542 -0.045902 0.416476 0.157 Uiso 1 1 calc R U . . .
C13 C 0.5509(7) -0.1441(6) 0.2165(6) 0.120(3) Uani 1 1 d . . . . .
H13A H 0.576632 -0.188137 0.242833 0.144 Uiso 1 1 calc R U . . .
C40 C 0.4529(7) 0.3996(6) 0.7635(7) 0.144(4) Uani 1 1 d . . . . .
H40A H 0.415610 0.338035 0.764772 0.173 Uiso 1 1 calc R U . . .
H40B H 0.438189 0.442616 0.805909 0.173 Uiso 1 1 calc R U . . .
C22 C 0.4363(12) 0.3058(10) 0.3736(9) 0.188(6) Uani 1 1 d . . . . .
H22A H 0.404777 0.356019 0.383892 0.226 Uiso 1 1 calc R U . . .
C38 C 0.4602(10) 0.4369(11) 0.6406(8) 0.187(6) Uani 1 1 d . . . . .
H38A H 0.422764 0.447271 0.589836 0.224 Uiso 1 1 calc R U . . .
C25 C 0.8200(8) 0.1395(6) 0.5740(5) 0.107(3) Uani 1 1 d . . . . .
H25A H 0.889455 0.156414 0.562574 0.129 Uiso 1 1 calc R U . . .
C48 C 0.6655(6) 0.5640(5) 1.0111(4) 0.090(2) Uani 1 1 d . . . . .
H48A H 0.606772 0.551227 0.961054 0.108 Uiso 1 1 calc R U . . .
C7 C 0.8505(6) -0.1861(5) 0.3369(6) 0.109(3) Uani 1 1 d . . . . .
H7A H 0.880225 -0.199773 0.293279 0.131 Uiso 1 1 calc R U . . .
C9 C 0.8178(14) -0.2170(10) 0.4596(8) 0.180(8) Uani 1 1 d . . . . .
H9A H 0.824574 -0.251982 0.499066 0.216 Uiso 1 1 calc R U . . .
C20 C 0.4176(7) 0.1600(7) 0.3001(6) 0.116(3) Uani 1 1 d . . . . .
H20A H 0.373635 0.107932 0.258653 0.139 Uiso 1 1 calc R U . . .
C15 C 0.3982(7) -0.0958(7) 0.1370(5) 0.110(3) Uani 1 1 d . . . . .
H15A H 0.319841 -0.105940 0.108574 0.131 Uiso 1 1 calc R U . . .
C58 C 0.5466(7) 0.7877(6) 0.9600(6) 0.114(3) Uani 1 1 d . . . . .
H58A H 0.585952 0.827838 1.011438 0.137 Uiso 1 1 calc R U . . .
C57 C 0.4353(9) 0.7864(8) 0.9214(8) 0.141(4) Uani 1 1 d . . . . .
H57A H 0.398851 0.825043 0.947731 0.170 Uiso 1 1 calc R U . . .
C49 C 0.6724(8) 0.4980(6) 1.0577(6) 0.115(3) Uani 1 1 d . . . . .
H49A H 0.619641 0.440664 1.039002 0.138 Uiso 1 1 calc R U . . .
C16 C 0.4712(6) -0.0194(6) 0.1383(5) 0.094(2) Uani 1 1 d . . . . .
H16A H 0.444110 0.024496 0.112299 0.113 Uiso 1 1 calc R U . . .
C50 C 0.7599(8) 0.5197(7) 1.1327(6) 0.104(3) Uani 1 1 d . . . . .
H50A H 0.763951 0.477342 1.165531 0.125 Uiso 1 1 calc R U . . .
C6 C 0.7988(6) -0.1141(4) 0.3442(4) 0.0703(18) Uani 1 1 d . . . . .
C35 C 0.8506(6) 0.4142(5) 0.9199(4) 0.091(2) Uani 1 1 d . . . . .
H35A H 0.846436 0.473312 0.942369 0.109 Uiso 1 1 calc R U . . .
C17 C 0.5870(5) -0.0054(5) 0.1782(4) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.638390 0.047236 0.177146 0.095 Uiso 1 1 calc R U . . .
C36 C 0.6353(5) 0.4300(4) 0.7334(4) 0.0592(15) Uani 1 1 d . . . . .
C55 C 0.4268(6) 0.6741(6) 0.8081(5) 0.104(3) Uani 1 1 d . . . . .
H55A H 0.385682 0.635749 0.756135 0.125 Uiso 1 1 calc R U . . .
C56 C 0.3759(7) 0.7314(7) 0.8467(7) 0.111(3) Uani 1 1 d . . . . .
H56A H 0.299836 0.732675 0.821435 0.133 Uiso 1 1 calc R U . . .
C34 C 0.8751(7) 0.3547(6) 0.9705(5) 0.107(3) Uani 1 1 d . . . . .
H34A H 0.885249 0.373473 1.026739 0.128 Uiso 1 1 calc R U . . .
C52 C 0.8308(6) 0.6649(5) 1.1126(5) 0.090(2) Uani 1 1 d . . . . .
H52A H 0.885364 0.721321 1.132131 0.108 Uiso 1 1 calc R U . . .
C24 C 0.7258(6) 0.1666(4) 0.5335(4) 0.0712(17) Uani 1 1 d . . . . .
C19 C 0.5268(6) 0.1617(5) 0.3426(5) 0.090(2) Uani 1 1 d . . . . .
H19A H 0.556154 0.110726 0.330386 0.108 Uiso 1 1 calc R U . . .
C29 C 0.6270(8) 0.1399(9) 0.5515(6) 0.178(5) Uani 1 1 d . . . . .
H29A H 0.560931 0.156786 0.524561 0.213 Uiso 1 1 calc R U . . .
C28 C 0.6215(11) 0.0875(11) 0.6096(8) 0.233(8) Uani 1 1 d . . . . .
H28A H 0.552863 0.070416 0.621961 0.279 Uiso 1 1 calc R U . . .
C39 C 0.3995(9) 0.4151(8) 0.6873(10) 0.163(6) Uani 1 1 d . . . . .
H39A H 0.319964 0.409729 0.670155 0.195 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
Br1 Mn1 2.4638(9) . ?
Br3 Mn2 2.4628(9) . ?
Br4 Mn2 2.4629(11) . ?
Br2 Mn1 2.4605(11) . ?
Mn2 O3 2.026(4) . ?
Mn2 O4 2.070(4) 1_566 ?
Mn1 O1 2.004(4) . ?
Mn1 O2 2.056(4) . ?
P4 O4 1.500(4) . ?
P4 C6 1.784(6) . ?
P4 C12 1.791(6) . ?
P4 C1 1.803(5) . ?
P2 O2 1.494(4) . ?
P2 C36 1.773(6) . ?
P2 C30 1.776(5) . ?
P2 C42 1.812(5) . ?
P3 O3 1.484(4) . ?
P3 C53 1.782(6) . ?
P3 C47 1.796(6) . ?
P3 C46 1.809(5) . ?
P1 O1 1.488(4) . ?
P1 C24 1.781(6) . ?
P1 C18 1.781(7) . ?
P1 C5 1.809(5) . ?
N1 C5 1.328(6) . ?
N1 C1 1.351(6) . ?
N2 C46 1.335(6) . ?
N2 C42 1.341(6) . ?
C42 C43 1.376(7) . ?
C46 C45 1.381(7) . ?
C4 C5 1.381(7) . ?
C4 C3 1.384(8) . ?
C4 H4B 0.9300 . ?
C45 C44 1.386(8) . ?
C45 H45A 0.9300 . ?
C1 C2 1.387(7) . ?
C43 C44 1.357(8) . ?
C43 H43A 0.9300 . ?
C18 C19 1.380(9) . ?
C18 C23 1.382(9) . ?
C54 C53 1.383(8) . ?
C54 C55 1.388(9) . ?
C54 H54A 0.9300 . ?
C33 C34 1.331(11) . ?
C33 C32 1.353(11) . ?
C33 H33A 0.9300 . ?
C3 C2 1.363(8) . ?
C3 H3A 0.9300 . ?
C47 C52 1.362(8) . ?
C47 C48 1.384(8) . ?
C12 C17 1.358(8) . ?
C12 C13 1.361(9) . ?
C44 H44A 0.9300 . ?
C53 C58 1.387(8) . ?
C31 C32 1.369(9) . ?
C31 C30 1.383(8) . ?
C31 H31A 0.9300 . ?
C30 C35 1.372(8) . ?
C32 H32A 0.9300 . ?
C2 H2B 0.9300 . ?
C27 C26 1.317(14) . ?
C27 C28 1.341(16) . ?
C27 H27A 0.9300 . ?
C26 C25 1.384(11) . ?
C26 H26A 0.9300 . ?
C37 C36 1.349(9) . ?
C37 C38 1.350(13) . ?
C37 H37A 0.9300 . ?
C10 C9 1.313(17) . ?
C10 C11 1.377(11) . ?
C10 H10A 0.9300 . ?
C51 C50 1.321(11) . ?
C51 C52 1.369(10) . ?
C51 H51A 0.9300 . ?
C41 C36 1.367(9) . ?
C41 C40 1.420(10) . ?
C41 H41A 0.9300 . ?
C23 C22 1.379(14) . ?
C23 H23A 0.9300 . ?
C14 C15 1.333(11) . ?
C14 C13 1.377(10) . ?
C14 H14A 0.9300 . ?
C21 C22 1.333(15) . ?
C21 C20 1.337(13) . ?
C21 H21A 0.9300 . ?
C8 C9 1.334(17) . ?
C8 C7 1.398(13) . ?
C8 H8A 0.9300 . ?
C11 C6 1.371(10) . ?
C11 H11A 0.9300 . ?
C13 H13A 0.9300 . ?
C40 C39 1.387(15) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C22 H22A 0.9300 . ?
C38 C39 1.282(16) . ?
C38 H38A 0.9300 . ?
C25 C24 1.363(9) . ?
C25 H25A 0.9300 . ?
C48 C49 1.392(9) . ?
C48 H48A 0.9300 . ?
C7 C6 1.369(9) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C20 C19 1.345(10) . ?
C20 H20A 0.9300 . ?
C15 C16 1.324(10) . ?
C15 H15A 0.9300 . ?
C58 C57 1.353(12) . ?
C58 H58A 0.9300 . ?
C57 C56 1.337(12) . ?
C57 H57A 0.9300 . ?
C49 C50 1.386(11) . ?
C49 H49A 0.9300 . ?
C16 C17 1.370(8) . ?
C16 H16A 0.9300 . ?
C50 H50A 0.9300 . ?
C35 C34 1.383(9) . ?
C35 H35A 0.9300 . ?
C17 H17A 0.9300 . ?
C55 C56 1.348(11) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C34 H34A 0.9300 . ?
C52 H52A 0.9300 . ?
C24 C29 1.346(10) . ?
C19 H19A 0.9300 . ?
C29 C28 1.393(13) . ?
C29 H29A 0.9300 . ?
C28 H28A 0.9300 . ?
C39 H39A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn2 O4 96.78(17) . 1_566 ?
O3 Mn2 Br3 116.05(13) . . ?
O4 Mn2 Br3 106.85(10) 1_566 . ?
O3 Mn2 Br4 116.69(13) . . ?
O4 Mn2 Br4 105.36(12) 1_566 . ?
Br3 Mn2 Br4 112.62(4) . . ?
O1 Mn1 O2 97.75(17) . . ?
O1 Mn1 Br2 116.91(14) . . ?
O2 Mn1 Br2 106.31(12) . . ?
O1 Mn1 Br1 112.80(14) . . ?
O2 Mn1 Br1 102.00(10) . . ?
Br2 Mn1 Br1 117.42(4) . . ?
O4 P4 C6 110.5(3) . . ?
O4 P4 C12 114.1(2) . . ?
C6 P4 C12 107.1(3) . . ?
O4 P4 C1 110.2(2) . . ?
C6 P4 C1 108.2(3) . . ?
C12 P4 C1 106.5(2) . . ?
O2 P2 C36 112.8(3) . . ?
O2 P2 C30 110.6(2) . . ?
C36 P2 C30 108.1(3) . . ?
O2 P2 C42 110.8(2) . . ?
C36 P2 C42 105.3(2) . . ?
C30 P2 C42 109.1(3) . . ?
O3 P3 C53 113.1(3) . . ?
O3 P3 C47 111.3(3) . . ?
C53 P3 C47 108.7(3) . . ?
O3 P3 C46 108.3(3) . . ?
C53 P3 C46 109.1(3) . . ?
C47 P3 C46 106.1(2) . . ?
O1 P1 C24 112.8(3) . . ?
O1 P1 C18 111.9(3) . . ?
C24 P1 C18 107.9(3) . . ?
O1 P1 C5 108.4(3) . . ?
C24 P1 C5 106.3(3) . . ?
C18 P1 C5 109.4(3) . . ?
P1 O1 Mn1 168.4(3) . . ?
P3 O3 Mn2 170.8(3) . . ?
C5 N1 C1 117.3(5) . . ?
P4 O4 Mn2 142.1(2) . 1_544 ?
C46 N2 C42 117.5(4) . . ?
P2 O2 Mn1 152.2(2) . . ?
N2 C42 C43 122.7(5) . . ?
N2 C42 P2 115.4(4) . . ?
C43 C42 P2 121.9(4) . . ?
N2 C46 C45 122.9(5) . . ?
N2 C46 P3 115.6(4) . . ?
C45 C46 P3 121.4(4) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4B 120.3 . . ?
C3 C4 H4B 120.3 . . ?
C46 C45 C44 118.3(5) . . ?
C46 C45 H45A 120.8 . . ?
C44 C45 H45A 120.8 . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 P4 115.7(4) . . ?
C2 C1 P4 121.7(4) . . ?
C44 C43 C42 119.4(5) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 P1 116.1(4) . . ?
C4 C5 P1 120.9(4) . . ?
C19 C18 C23 116.9(7) . . ?
C19 C18 P1 123.7(5) . . ?
C23 C18 P1 119.3(6) . . ?
C53 C54 C55 120.4(7) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C2 C3 C4 118.3(6) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C52 C47 C48 118.4(6) . . ?
C52 C47 P3 119.5(5) . . ?
C48 C47 P3 121.8(5) . . ?
C17 C12 C13 116.9(6) . . ?
C17 C12 P4 121.0(5) . . ?
C13 C12 P4 121.8(5) . . ?
C43 C44 C45 119.1(6) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
C54 C53 C58 117.5(6) . . ?
C54 C53 P3 123.9(4) . . ?
C58 C53 P3 118.6(6) . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C35 C30 C31 118.3(5) . . ?
C35 C30 P2 124.6(4) . . ?
C31 C30 P2 117.0(5) . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2B 120.3 . . ?
C1 C2 H2B 120.3 . . ?
C26 C27 C28 120.9(11) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C27 C26 C25 119.9(11) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C36 C37 C38 121.6(10) . . ?
C36 C37 H37A 119.2 . . ?
C38 C37 H37A 119.2 . . ?
C9 C10 C11 120.1(13) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C50 C51 C52 120.7(8) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C36 C41 C40 120.8(8) . . ?
C36 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C22 C23 C18 118.8(9) . . ?
C22 C23 H23A 120.6 . . ?
C18 C23 H23A 120.6 . . ?
C15 C14 C13 119.3(8) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C22 C21 C20 118.0(11) . . ?
C22 C21 H21A 121.0 . . ?
C20 C21 H21A 121.0 . . ?
C9 C8 C7 120.1(12) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C6 C11 C10 120.4(9) . . ?
C6 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C12 C13 C14 121.3(7) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C39 C40 C41 117.4(10) . . ?
C39 C40 H40A 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C39 C40 H40B 107.9 . . ?
C41 C40 H40B 107.9 . . ?
H40A C40 H40B 107.2 . . ?
C21 C22 C23 123.0(10) . . ?
C21 C22 H22A 118.5 . . ?
C23 C22 H22A 118.5 . . ?
C39 C38 C37 123.2(12) . . ?
C39 C38 H38A 118.4 . . ?
C37 C38 H38A 118.4 . . ?
C24 C25 C26 121.3(9) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C47 C48 C49 120.2(7) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C6 C7 C8 119.0(10) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C10 C9 C8 121.6(12) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C21 C20 C19 121.8(10) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C57 C58 C53 120.2(8) . . ?
C57 C58 H58A 119.9 . . ?
C53 C58 H58A 119.9 . . ?
C56 C57 C58 122.1(8) . . ?
C56 C57 H57A 119.0 . . ?
C58 C57 H57A 119.0 . . ?
C50 C49 C48 118.4(8) . . ?
C50 C49 H49A 120.8 . . ?
C48 C49 H49A 120.8 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C51 C50 C49 121.0(8) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C7 C6 C11 118.7(7) . . ?
C7 C6 P4 119.6(6) . . ?
C11 C6 P4 121.7(5) . . ?
C30 C35 C34 119.9(7) . . ?
C30 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C12 C17 C16 121.7(6) . . ?
C12 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C37 C36 C41 117.2(7) . . ?
C37 C36 P2 120.6(6) . . ?
C41 C36 P2 121.9(5) . . ?
C56 C55 C54 120.0(9) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C57 C56 C55 119.8(8) . . ?
C57 C56 H56A 120.1 . . ?
C55 C56 H56A 120.1 . . ?
C33 C34 C35 120.8(8) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C47 C52 C51 121.2(7) . . ?
C47 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C29 C24 C25 117.2(7) . . ?
C29 C24 P1 122.2(6) . . ?
C25 C24 P1 120.4(6) . . ?
C20 C19 C18 121.5(7) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C24 C29 C28 121.4(10) . . ?
C24 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C27 C28 C29 119.2(11) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C38 C39 C40 119.7(11) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.185

####################################################################### 
# 
# 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_420_K
_database_code_depnum_ccdc_archive 'CCDC 1872589'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4487(14)
_cell_length_b                   12.5208(16)
_cell_length_c                   12.6339(16)
_cell_angle_alpha                84.869(5)
_cell_angle_beta                 68.184(5)
_cell_angle_gamma                82.196(5)
_cell_volume                     1518.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    420(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.64
_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.196
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      420(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22964
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6915
_reflns_number_gt                4455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²+0.3015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6915
_refine_ls_number_parameters     322
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.2104
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 1.05932(7) 0.14326(5) 0.12208(6) 0.0654(2) Uani 1 1 d . . . . .
Br1 Br 1.14541(7) -0.01788(4) 0.21289(5) 0.0910(2) Uani 1 1 d . . . . .
Br2 Br 1.14601(10) 0.14750(6) -0.08729(5) 0.1221(3) Uani 1 1 d . . . . .
P1 P 0.71045(13) 0.23376(11) 0.26278(13) 0.0774(4) Uani 1 1 d . . . . .
P2 P 0.22094(12) 0.31221(8) 0.21818(10) 0.0604(3) Uani 1 1 d . . . . .
O1 O 0.8557(4) 0.1888(4) 0.1976(5) 0.1187(16) Uani 1 1 d . . . . .
O2 O 0.1311(4) 0.2714(3) 0.1670(4) 0.0896(11) Uani 1 1 d . . . . .
N1 N 0.4746(3) 0.2567(2) 0.2223(3) 0.0578(8) Uani 1 1 d . . . . .
C1 C 0.6427(7) 0.1821(5) 0.4084(6) 0.0954(17) Uani 1 1 d . . . . .
C2 C 0.7383(12) 0.1506(12) 0.4587(10) 0.214(7) Uani 1 1 d . . . . .
H2B H 0.832831 0.150463 0.417272 0.257 Uiso 1 1 calc R U . . .
C3 C 0.691(2) 0.1196(16) 0.5706(14) 0.252(9) Uani 1 1 d . . . . .
H3A H 0.752395 0.107651 0.608710 0.302 Uiso 1 1 calc R U . . .
C4 C 0.5575(17) 0.1054(9) 0.6283(9) 0.169(5) Uani 1 1 d . . . . .
H4A H 0.530113 0.074578 0.701974 0.203 Uiso 1 1 calc R U . . .
C5 C 0.4635(11) 0.1361(6) 0.5792(7) 0.130(3) Uani 1 1 d . . . . .
H5A H 0.369805 0.130812 0.619827 0.156 Uiso 1 1 calc R U . . .
C6 C 0.5074(8) 0.1748(5) 0.4698(6) 0.107(2) Uani 1 1 d . . . . .
H6A H 0.442404 0.197019 0.435937 0.128 Uiso 1 1 calc R U . . .
C7 C 0.6955(5) 0.3791(3) 0.2627(4) 0.0911(15) Uani 1 1 d G U . . .
C8 C 0.6100(8) 0.4360(4) 0.3578(4) 0.269(9) Uani 1 1 d G U . . .
H8A H 0.561808 0.399028 0.425092 0.323 Uiso 1 1 calc R U . . .
C9 C 0.5967(10) 0.5481(4) 0.3524(6) 0.311(10) Uani 1 1 d G U . . .
H9A H 0.539495 0.586186 0.416085 0.374 Uiso 1 1 calc R U . . .
C10 C 0.6687(9) 0.6034(3) 0.2519(7) 0.215(6) Uani 1 1 d G U . . .
H10A H 0.659786 0.678383 0.248287 0.259 Uiso 1 1 calc R U . . .
C11 C 0.7542(8) 0.5465(4) 0.1568(5) 0.154(3) Uani 1 1 d G U . . .
H11A H 0.802391 0.583420 0.089495 0.185 Uiso 1 1 calc R U . . .
C12 C 0.7675(6) 0.4343(4) 0.1622(4) 0.152(3) Uani 1 1 d G U . . .
H12A H 0.824706 0.396262 0.098500 0.182 Uiso 1 1 calc R U . . .
C13 C 0.6026(4) 0.2034(3) 0.1883(4) 0.0614(10) Uani 1 1 d . . . . .
C14 C 0.6502(5) 0.1319(3) 0.1019(5) 0.0789(14) Uani 1 1 d . . . . .
H14A H 0.738506 0.094535 0.082196 0.095 Uiso 1 1 calc R U . . .
C15 C 0.5661(6) 0.1168(4) 0.0458(5) 0.0841(15) Uani 1 1 d . . . . .
H15A H 0.596884 0.069104 -0.013195 0.101 Uiso 1 1 calc R U . . .
C16 C 0.4358(5) 0.1718(4) 0.0761(4) 0.0751(12) Uani 1 1 d . . . . .
H16A H 0.377504 0.163972 0.037397 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3941(4) 0.2399(3) 0.1674(3) 0.0561(9) Uani 1 1 d . . . . .
C18 C 0.2335(6) 0.4526(4) 0.1818(5) 0.0850(15) Uani 1 1 d . . . . .
C19 C 0.3391(10) 0.5029(5) 0.1802(13) 0.201(6) Uani 1 1 d . . . . .
H19A H 0.414829 0.463920 0.192844 0.241 Uiso 1 1 calc R U . . .
C20 C 0.3349(15) 0.6163(7) 0.1590(15) 0.248(8) Uani 1 1 d . . . . .
H20A H 0.406838 0.651711 0.160485 0.297 Uiso 1 1 calc R U . . .
C21 C 0.2319(17) 0.6714(7) 0.1376(11) 0.192(7) Uani 1 1 d . . . . .
H21A H 0.230491 0.745691 0.123756 0.230 Uiso 1 1 calc R U . . .
C22 C 0.1279(15) 0.6211(7) 0.1356(7) 0.171(5) Uani 1 1 d . . . . .
H22A H 0.054379 0.660684 0.120067 0.205 Uiso 1 1 calc R U . . .
C23 C 0.1287(9) 0.5115(5) 0.1564(6) 0.118(2) Uani 1 1 d . . . . .
H23A H 0.056803 0.477211 0.152953 0.142 Uiso 1 1 calc R U . . .
C24 C 0.1604(5) 0.2919(4) 0.3694(4) 0.0771(12) Uani 1 1 d . . . . .
C25 C 0.1489(10) 0.1897(6) 0.4159(6) 0.126(3) Uani 1 1 d . . . . .
H25A H 0.173716 0.132299 0.367705 0.151 Uiso 1 1 calc R U . . .
C26 C 0.1018(12) 0.1689(9) 0.5316(7) 0.156(4) Uani 1 1 d . . . . .
H26A H 0.093688 0.098148 0.560528 0.188 Uiso 1 1 calc R U . . .
C27 C 0.0693(16) 0.2449(10) 0.5993(8) 0.201(6) Uani 1 1 d . . . . .
H27A H 0.030172 0.230162 0.677444 0.241 Uiso 1 1 calc R U . . .
C28 C 0.090(2) 0.3478(11) 0.5596(10) 0.322(14) Uani 1 1 d . . . . .
H28A H 0.070375 0.402505 0.610425 0.387 Uiso 1 1 calc R U . . .
C29 C 0.1440(18) 0.3717(7) 0.4389(7) 0.214(7) Uani 1 1 d . . . . .
H29A H 0.166610 0.440398 0.409781 0.257 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 O1 2.005(4) . ?
Mn1 O2 2.066(4) 1_655 ?
Mn1 Br2 2.4550(10) . ?
Mn1 Br1 2.4609(8) . ?
P1 O1 1.490(4) . ?
P1 C1 1.802(7) . ?
P1 C7 1.805(4) . ?
P1 C13 1.807(5) . ?
P2 O2 1.483(4) . ?
P2 C24 1.781(5) . ?
P2 C18 1.786(5) . ?
P2 C17 1.817(4) . ?
N1 C17 1.320(5) . ?
N1 C13 1.342(5) . ?
C1 C6 1.348(9) . ?
C1 C2 1.370(10) . ?
C2 C3 1.352(18) . ?
C2 H2B 0.9300 . ?
C3 C4 1.34(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.343(14) . ?
C4 H4A 0.9300 . ?
C5 C6 1.350(10) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(6) . ?
C14 C15 1.357(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.396(6) . ?
C16 H16A 0.9300 . ?
C18 C19 1.336(10) . ?
C18 C23 1.359(9) . ?
C19 C20 1.419(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.30(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.337(18) . ?
C21 H21A 0.9300 . ?
C22 C23 1.374(11) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C29 1.341(10) . ?
C24 C25 1.360(8) . ?
C25 C26 1.371(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.263(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.355(18) . ?
C27 H27A 0.9300 . ?
C28 C29 1.435(16) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 97.80(18) . 1_655 ?
O1 Mn1 Br2 115.05(16) . . ?
O2 Mn1 Br2 106.69(13) 1_655 . ?
O1 Mn1 Br1 114.14(17) . . ?
O2 Mn1 Br1 105.40(10) 1_655 . ?
Br2 Mn1 Br1 115.32(3) . . ?
O1 P1 C1 114.1(3) . . ?
O1 P1 C7 110.9(3) . . ?
C1 P1 C7 108.6(3) . . ?
O1 P1 C13 107.8(2) . . ?
C1 P1 C13 109.4(3) . . ?
C7 P1 C13 105.7(2) . . ?
O2 P2 C24 112.8(3) . . ?
O2 P2 C18 110.0(3) . . ?
C24 P2 C18 109.3(3) . . ?
O2 P2 C17 110.9(2) . . ?
C24 P2 C17 104.9(2) . . ?
C18 P2 C17 108.8(2) . . ?
P1 O1 Mn1 171.7(3) . . ?
P2 O2 Mn1 149.6(2) . 1_455 ?
C17 N1 C13 117.2(4) . . ?
C6 C1 C2 119.1(8) . . ?
C6 C1 P1 124.9(4) . . ?
C2 C1 P1 116.0(7) . . ?
C3 C2 C1 117.7(12) . . ?
C3 C2 H2B 121.1 . . ?
C1 C2 H2B 121.1 . . ?
C4 C3 C2 122.3(12) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 119.5(10) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 118.9(10) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C1 C6 C5 121.8(7) . . ?
C1 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 121.9(3) . . ?
C12 C7 P1 118.1(3) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
N1 C13 C14 122.8(4) . . ?
N1 C13 P1 115.2(3) . . ?
C14 C13 P1 121.9(3) . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C17 117.3(4) . . ?
C15 C16 H16A 121.4 . . ?
C17 C16 H16A 121.4 . . ?
N1 C17 C16 123.7(4) . . ?
N1 C17 P2 115.5(3) . . ?
C16 C17 P2 120.8(3) . . ?
C19 C18 C23 118.4(6) . . ?
C19 C18 P2 123.5(5) . . ?
C23 C18 P2 118.1(5) . . ?
C18 C19 C20 119.5(10) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C21 C20 C19 121.0(12) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 119.9(9) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 120.5(11) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C18 C23 C22 120.7(10) . . ?
C18 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C29 C24 C25 117.9(6) . . ?
C29 C24 P2 122.3(6) . . ?
C25 C24 P2 119.2(5) . . ?
C24 C25 C26 122.0(8) . . ?
C24 C25 H25A 119.0 . . ?
C26 C25 H25A 119.0 . . ?
C27 C26 C25 120.6(9) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 121.0(9) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C29 119.6(10) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C24 C29 C28 117.9(10) . . ?
C24 C29 H29A 121.1 . . ?
C28 C29 H29A 121.1 . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_480_K
_database_code_depnum_ccdc_archive 'CCDC 1872591'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.449(3)
_cell_length_b                   12.532(3)
_cell_length_c                   12.846(3)
_cell_angle_alpha                84.230(8)
_cell_angle_beta                 67.331(7)
_cell_angle_gamma                81.688(8)
_cell_volume                     1534.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    480(2)
_cell_measurement_reflns_used    6973
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.165
_shelx_estimated_absorpt_T_min   0.364
_shelx_estimated_absorpt_T_max   0.743
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      480(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25237
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.200
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5237
_reflns_number_gt                2731
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1253P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5237
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 1.15022(9) -0.02062(6) 0.21136(6) 0.1143(3) Uani 1 1 d . . . . .
Br2 Br 1.14049(13) 0.15420(7) -0.07840(7) 0.1543(5) Uani 1 1 d . . . . .
Mn1 Mn 1.06349(9) 0.14407(7) 0.12719(7) 0.0791(3) Uani 1 1 d . . . . .
P2 P 0.22688(16) 0.30967(11) 0.22080(13) 0.0772(4) Uani 1 1 d . . . . .
P1 P 0.71331(17) 0.23275(15) 0.26830(16) 0.0924(5) Uani 1 1 d . . . . .
O1 O 0.8601(5) 0.1847(5) 0.2066(5) 0.137(2) Uani 1 1 d . . . . .
N1 N 0.4789(4) 0.2554(3) 0.2272(4) 0.0704(11) Uani 1 1 d . . . . .
O2 O 0.1380(5) 0.2685(4) 0.1689(4) 0.1104(15) Uani 1 1 d . . . . .
C1 C 0.6080(6) 0.2017(4) 0.1958(5) 0.0715(14) Uani 1 1 d . . . . .
C4 C 0.4424(7) 0.1678(5) 0.0857(5) 0.0913(18) Uani 1 1 d . . . . .
H4A H 0.384997 0.159602 0.047610 0.110 Uiso 1 1 calc R U . . .
C5 C 0.3994(6) 0.2375(4) 0.1728(4) 0.0689(13) Uani 1 1 d . . . . .
C2 C 0.6563(7) 0.1285(5) 0.1127(6) 0.098(2) Uani 1 1 d . . . . .
H2B H 0.745169 0.091059 0.094118 0.117 Uiso 1 1 calc R U . . .
C24 C 0.2410(8) 0.4496(5) 0.1827(6) 0.0950(19) Uani 1 1 d . . . . .
C6 C 0.6424(9) 0.1833(6) 0.4119(7) 0.105(2) Uani 1 1 d . . . . .
C3 C 0.5735(8) 0.1109(6) 0.0574(7) 0.110(2) Uani 1 1 d . . . . .
H3A H 0.605061 0.061193 0.001294 0.132 Uiso 1 1 calc R U . . .
C18 C 0.6992(7) 0.3765(6) 0.2652(7) 0.0998(19) Uani 1 1 d . . . . .
C11 C 0.5046(10) 0.1739(7) 0.4734(7) 0.131(3) Uani 1 1 d . . . . .
H11A H 0.439745 0.193605 0.439610 0.157 Uiso 1 1 calc R U . . .
C12 C 0.1616(7) 0.2901(6) 0.3702(6) 0.100(2) Uani 1 1 d . . . . .
C9 C 0.549(2) 0.1088(10) 0.6338(11) 0.193(6) Uani 1 1 d . . . . .
H9A H 0.518576 0.083845 0.709065 0.232 Uiso 1 1 calc R U . . .
C29 C 0.1341(11) 0.5097(7) 0.1590(7) 0.139(3) Uani 1 1 d . . . . .
H29A H 0.061040 0.476184 0.157539 0.167 Uiso 1 1 calc R U . . .
C10 C 0.4605(13) 0.1361(9) 0.5829(8) 0.159(4) Uani 1 1 d . . . . .
H10A H 0.366273 0.129420 0.622558 0.191 Uiso 1 1 calc R U . . .
C25 C 0.3475(12) 0.4997(7) 0.1797(13) 0.202(6) Uani 1 1 d . . . . .
H25A H 0.421986 0.460493 0.194246 0.243 Uiso 1 1 calc R U . . .
C19 C 0.7626(13) 0.4324(9) 0.1683(9) 0.170(4) Uani 1 1 d . . . . .
H19A H 0.812924 0.395473 0.102773 0.205 Uiso 1 1 calc R U . . .
C15 C 0.0670(17) 0.2453(15) 0.5971(10) 0.219(7) Uani 1 1 d . . . . .
H15A H 0.019379 0.232350 0.674093 0.263 Uiso 1 1 calc R U . . .
C22 C 0.604(3) 0.5483(13) 0.3407(14) 0.378(18) Uani 1 1 d . . . . .
H22A H 0.540577 0.587325 0.400966 0.454 Uiso 1 1 calc R U . . .
C26 C 0.3462(18) 0.6103(9) 0.1548(19) 0.292(12) Uani 1 1 d . . . . .
H26A H 0.418612 0.645586 0.154933 0.350 Uiso 1 1 calc R U . . .
C16 C 0.0996(14) 0.1672(11) 0.5320(10) 0.182(5) Uani 1 1 d . . . . .
H16A H 0.090466 0.096612 0.561534 0.219 Uiso 1 1 calc R U . . .
C17 C 0.1485(11) 0.1894(8) 0.4169(7) 0.153(4) Uani 1 1 d . . . . .
H17A H 0.173547 0.132141 0.369441 0.183 Uiso 1 1 calc R U . . .
C8 C 0.684(2) 0.1175(17) 0.5752(15) 0.261(10) Uani 1 1 d . . . . .
H8A H 0.748040 0.096720 0.609821 0.313 Uiso 1 1 calc R U . . .
C7 C 0.7302(13) 0.1558(14) 0.4671(12) 0.241(8) Uani 1 1 d . . . . .
H7A H 0.824510 0.163545 0.429452 0.290 Uiso 1 1 calc R U . . .
C14 C 0.100(3) 0.3487(14) 0.5577(13) 0.320(14) Uani 1 1 d . . . . .
H14A H 0.094196 0.399984 0.607230 0.384 Uiso 1 1 calc R U . . .
C13 C 0.1421(18) 0.3746(9) 0.4403(9) 0.224(7) Uani 1 1 d . . . . .
H13A H 0.156209 0.444763 0.410939 0.269 Uiso 1 1 calc R U . . .
C23 C 0.617(2) 0.4376(10) 0.3469(12) 0.286(11) Uani 1 1 d . . . . .
H23A H 0.562253 0.403597 0.414031 0.344 Uiso 1 1 calc R U . . .
C20 C 0.7543(16) 0.5430(11) 0.1640(13) 0.182(5) Uani 1 1 d . . . . .
H20A H 0.802999 0.579282 0.096538 0.218 Uiso 1 1 calc R U . . .
C21 C 0.681(2) 0.5972(10) 0.2510(16) 0.221(7) Uani 1 1 d . . . . .
H21A H 0.683725 0.671216 0.248971 0.265 Uiso 1 1 calc R U . . .
C28 C 0.1345(18) 0.6204(10) 0.1372(9) 0.184(6) Uani 1 1 d . . . . .
H28A H 0.059113 0.662603 0.126761 0.221 Uiso 1 1 calc R U . . .
C27 C 0.244(2) 0.6642(10) 0.1315(12) 0.208(8) Uani 1 1 d . . . . .
H27A H 0.249141 0.737047 0.109785 0.249 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
Br1 Mn1 2.4526(11) . ?
Br2 Mn1 2.4418(13) . ?
Mn1 O1 1.984(5) . ?
Mn1 O2 2.041(4) 1_655 ?
P2 O2 1.503(4) . ?
P2 C12 1.776(7) . ?
P2 C24 1.784(7) . ?
P2 C5 1.798(6) . ?
P1 O1 1.495(5) . ?
P1 C18 1.784(8) . ?
P1 C6 1.785(8) . ?
P1 C1 1.793(6) . ?
N1 C5 1.327(6) . ?
N1 C1 1.346(7) . ?
C1 C2 1.372(8) . ?
C4 C3 1.379(9) . ?
C4 C5 1.382(8) . ?
C4 H4A 0.9300 . ?
C2 C3 1.365(9) . ?
C2 H2B 0.9300 . ?
C24 C25 1.340(11) . ?
C24 C29 1.372(10) . ?
C6 C11 1.366(10) . ?
C6 C7 1.350(11) . ?
C3 H3A 0.9300 . ?
C18 C23 1.306(13) . ?
C18 C19 1.342(12) . ?
C11 C10 1.358(11) . ?
C11 H11A 0.9300 . ?
C12 C17 1.344(10) . ?
C12 C13 1.400(12) . ?
C9 C10 1.318(16) . ?
C9 C8 1.332(19) . ?
C9 H9A 0.9300 . ?
C29 C28 1.387(15) . ?
C29 H29A 0.9300 . ?
C10 H10A 0.9300 . ?
C25 C26 1.391(14) . ?
C25 H25A 0.9300 . ?
C19 C20 1.373(15) . ?
C19 H19A 0.9300 . ?
C15 C16 1.273(15) . ?
C15 C14 1.38(2) . ?
C15 H15A 0.9300 . ?
C22 C21 1.279(18) . ?
C22 C23 1.372(18) . ?
C22 H22A 0.9300 . ?
C26 C27 1.29(2) . ?
C26 H26A 0.9300 . ?
C16 C17 1.379(13) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C8 C7 1.345(19) . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9300 . ?
C14 C13 1.416(19) . ?
C14 H14A 0.9300 . ?
C13 H13A 0.9300 . ?
C23 H23A 0.9300 . ?
C20 C21 1.280(16) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C28 C27 1.318(19) . ?
C28 H28A 0.9300 . ?
C27 H27A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 99.7(2) . 1_655 ?
O1 Mn1 Br2 113.88(19) . . ?
O2 Mn1 Br2 106.65(15) 1_655 . ?
O1 Mn1 Br1 112.5(2) . . ?
O2 Mn1 Br1 106.15(13) 1_655 . ?
Br2 Mn1 Br1 116.13(4) . . ?
O2 P2 C12 112.7(3) . . ?
O2 P2 C24 110.0(3) . . ?
C12 P2 C24 109.5(3) . . ?
O2 P2 C5 110.8(3) . . ?
C12 P2 C5 105.1(3) . . ?
C24 P2 C5 108.5(3) . . ?
O1 P1 C18 111.7(3) . . ?
O1 P1 C6 113.1(4) . . ?
C18 P1 C6 108.6(4) . . ?
O1 P1 C1 108.1(3) . . ?
C18 P1 C1 105.9(3) . . ?
C6 P1 C1 109.2(3) . . ?
P1 O1 Mn1 170.7(4) . . ?
C5 N1 C1 117.6(5) . . ?
P2 O2 Mn1 150.7(3) . 1_455 ?
N1 C1 C2 121.9(5) . . ?
N1 C1 P1 115.8(4) . . ?
C2 C1 P1 122.2(5) . . ?
C3 C4 C5 117.6(6) . . ?
C3 C4 H4A 121.2 . . ?
C5 C4 H4A 121.2 . . ?
N1 C5 C4 123.7(5) . . ?
N1 C5 P2 115.4(4) . . ?
C4 C5 P2 120.9(5) . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2B 120.1 . . ?
C3 C2 H2B 120.1 . . ?
C25 C24 C29 118.4(8) . . ?
C25 C24 P2 123.7(6) . . ?
C29 C24 P2 117.8(7) . . ?
C11 C6 C7 116.2(9) . . ?
C11 C6 P1 125.6(5) . . ?
C7 C6 P1 118.2(8) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C23 C18 C19 113.4(9) . . ?
C23 C18 P1 125.8(8) . . ?
C19 C18 P1 120.2(7) . . ?
C10 C11 C6 121.2(9) . . ?
C10 C11 H11A 119.4 . . ?
C6 C11 H11A 119.4 . . ?
C17 C12 C13 118.5(8) . . ?
C17 C12 P2 119.2(6) . . ?
C13 C12 P2 121.6(7) . . ?
C10 C9 C8 118.7(13) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C24 C29 C28 120.2(11) . . ?
C24 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C9 C10 C11 121.0(12) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C24 C25 C26 119.8(12) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C18 C19 C20 121.2(11) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C16 C15 C14 122.6(12) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C21 C22 C23 119.1(14) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C27 C26 C25 120.0(16) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C15 C16 C17 118.7(11) . . ?
C15 C16 H16A 120.7 . . ?
C17 C16 H16A 120.7 . . ?
C12 C17 C16 122.9(10) . . ?
C12 C17 H17A 118.6 . . ?
C16 C17 H17A 118.6 . . ?
C9 C8 C7 121.4(12) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C6 C7 C8 121.4(13) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C15 C14 C13 118.5(14) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C12 C13 C14 117.2(12) . . ?
C12 C13 H13A 121.4 . . ?
C14 C13 H13A 121.4 . . ?
C18 C23 C22 124.6(12) . . ?
C18 C23 H23A 117.7 . . ?
C22 C23 H23A 117.7 . . ?
C21 C20 C19 121.4(12) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 119.3(13) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C27 C28 C29 118.3(13) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
C26 C27 C28 122.9(13) . . ?
C26 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_440_K
_database_code_depnum_ccdc_archive 'CCDC 1872590'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4536(9)
_cell_length_b                   12.5100(10)
_cell_length_c                   12.7069(10)
_cell_angle_alpha                84.743(3)
_cell_angle_beta                 67.952(3)
_cell_angle_gamma                82.162(3)
_cell_volume                     1524.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    440(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.09

_exptl_crystal_description       Colourless
_exptl_crystal_colour            Bloc
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.185
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      440(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23655
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6966
_reflns_number_gt                3878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0903P)²+0.1297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6966
_refine_ls_number_parameters     322
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 1.06080(6) 0.14357(5) 0.12399(5) 0.0708(2) Uani 1 1 d . . . . .
Br1 Br 1.14690(6) -0.01887(4) 0.21246(4) 0.0991(2) Uani 1 1 d . . . . .
Br2 Br 1.14438(9) 0.14990(5) -0.08420(5) 0.1330(3) Uani 1 1 d . . . . .
P1 P 0.71102(13) 0.23310(10) 0.26494(12) 0.0830(4) Uani 1 1 d . . . . .
P2 P 0.22288(11) 0.31127(8) 0.21918(10) 0.0665(3) Uani 1 1 d . . . . .
O1 O 0.8568(4) 0.1871(4) 0.2020(4) 0.1234(14) Uani 1 1 d . . . . .
O2 O 0.1344(4) 0.2706(3) 0.1671(3) 0.0975(10) Uani 1 1 d . . . . .
N1 N 0.4762(3) 0.2561(2) 0.2238(3) 0.0634(8) Uani 1 1 d . . . . .
C1 C 0.6430(7) 0.1817(4) 0.4097(5) 0.0989(16) Uani 1 1 d . . . . .
C2 C 0.7371(11) 0.1531(10) 0.4622(9) 0.207(5) Uani 1 1 d . . . . .
H2B H 0.831140 0.158906 0.422980 0.249 Uiso 1 1 calc R U . . .
C3 C 0.6902(19) 0.1165(14) 0.5712(12) 0.269(9) Uani 1 1 d . . . . .
H3A H 0.753560 0.097389 0.606932 0.323 Uiso 1 1 calc R U . . .
C4 C 0.5562(16) 0.1066(8) 0.6303(8) 0.178(5) Uani 1 1 d . . . . .
H4A H 0.527366 0.079897 0.705286 0.213 Uiso 1 1 calc R U . . .
C5 C 0.4638(11) 0.1357(6) 0.5801(7) 0.148(3) Uani 1 1 d . . . . .
H5A H 0.370091 0.129221 0.620216 0.178 Uiso 1 1 calc R U . . .
C6 C 0.5074(8) 0.1749(5) 0.4698(5) 0.1132(19) Uani 1 1 d . . . . .
H6A H 0.442689 0.197091 0.435997 0.136 Uiso 1 1 calc R U . . .
C7 C 0.6039(4) 0.2031(3) 0.1917(3) 0.0655(10) Uani 1 1 d . . . . .
C8 C 0.6519(5) 0.1305(3) 0.1061(4) 0.0860(14) Uani 1 1 d . . . . .
H8A H 0.740163 0.093009 0.087186 0.103 Uiso 1 1 calc R U . . .
C9 C 0.5685(5) 0.1142(4) 0.0493(5) 0.0946(15) Uani 1 1 d . . . . .
H9A H 0.599658 0.066201 -0.009154 0.114 Uiso 1 1 calc R U . . .
C10 C 0.4389(5) 0.1695(4) 0.0795(4) 0.0808(12) Uani 1 1 d . . . . .
H10A H 0.380671 0.160887 0.041392 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3962(4) 0.2388(3) 0.1685(3) 0.0609(9) Uani 1 1 d . . . . .
C12 C 0.6950(5) 0.3777(3) 0.2640(4) 0.0949(14) Uani 1 1 d G U . . .
C13 C 0.7701(5) 0.4316(4) 0.1637(3) 0.155(3) Uani 1 1 d G U . . .
H13A H 0.827528 0.392657 0.100958 0.187 Uiso 1 1 calc R U . . .
C14 C 0.7593(7) 0.5438(4) 0.1570(4) 0.161(3) Uani 1 1 d G U . . .
H14A H 0.809552 0.579917 0.089936 0.194 Uiso 1 1 calc R U . . .
C15 C 0.6735(8) 0.6020(3) 0.2507(6) 0.204(5) Uani 1 1 d G U . . .
H15A H 0.666269 0.677106 0.246330 0.245 Uiso 1 1 calc R U . . .
C16 C 0.5984(9) 0.5481(4) 0.3511(5) 0.328(9) Uani 1 1 d G U . . .
H16A H 0.540960 0.587036 0.413747 0.393 Uiso 1 1 calc R U . . .
C17 C 0.6092(7) 0.4359(4) 0.3577(4) 0.276(8) Uani 1 1 d G U . . .
H17A H 0.558934 0.399776 0.424772 0.331 Uiso 1 1 calc R U . . .
C18 C 0.2360(6) 0.4516(3) 0.1822(5) 0.0909(15) Uani 1 1 d . . . . .
C19 C 0.3442(10) 0.5012(5) 0.1774(10) 0.194(5) Uani 1 1 d . . . . .
H19A H 0.421423 0.461927 0.187353 0.232 Uiso 1 1 calc R U . . .
C20 C 0.3382(13) 0.6144(6) 0.1571(13) 0.257(7) Uani 1 1 d . . . . .
H20A H 0.409517 0.650029 0.159391 0.308 Uiso 1 1 calc R U . . .
C21 C 0.2377(16) 0.6694(7) 0.1356(9) 0.187(6) Uani 1 1 d . . . . .
H21A H 0.238951 0.743297 0.119276 0.224 Uiso 1 1 calc R U . . .
C22 C 0.1325(13) 0.6219(7) 0.1365(7) 0.169(5) Uani 1 1 d . . . . .
H22A H 0.058674 0.663082 0.123011 0.203 Uiso 1 1 calc R U . . .
C23 C 0.1299(8) 0.5105(5) 0.1574(5) 0.124(2) Uani 1 1 d . . . . .
H23A H 0.057263 0.477006 0.154528 0.149 Uiso 1 1 calc R U . . .
C24 C 0.1620(5) 0.2908(4) 0.3687(4) 0.0837(13) Uani 1 1 d . . . . .
C25 C 0.1483(8) 0.1890(5) 0.4178(5) 0.134(3) Uani 1 1 d . . . . .
H25A H 0.171628 0.130882 0.370880 0.161 Uiso 1 1 calc R U . . .
C26 C 0.1020(11) 0.1692(8) 0.5319(7) 0.168(4) Uani 1 1 d . . . . .
H26A H 0.093935 0.098495 0.561252 0.202 Uiso 1 1 calc R U . . .
C27 C 0.0696(12) 0.2462(10) 0.5994(7) 0.199(5) Uani 1 1 d . . . . .
H27A H 0.026784 0.231959 0.677075 0.239 Uiso 1 1 calc R U . . .
C28 C 0.096(2) 0.3479(10) 0.5604(10) 0.317(12) Uani 1 1 d . . . . .
H28A H 0.084037 0.401557 0.610304 0.380 Uiso 1 1 calc R U . . .
C29 C 0.1431(15) 0.3714(7) 0.4397(7) 0.216(6) Uani 1 1 d . . . . .
H29A H 0.160466 0.441099 0.410553 0.259 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 O1 2.005(3) . ?
Mn1 O2 2.056(3) 1_655 ?
Mn1 Br2 2.4521(9) . ?
Mn1 Br1 2.4588(7) . ?
P1 O1 1.491(4) . ?
P1 C1 1.797(6) . ?
P1 C7 1.795(5) . ?
P1 C12 1.793(3) . ?
P2 O2 1.483(4) . ?
P2 C24 1.769(5) . ?
P2 C18 1.786(5) . ?
P2 C11 1.817(4) . ?
N1 C11 1.325(5) . ?
N1 C7 1.337(5) . ?
C1 C6 1.344(8) . ?
C1 C2 1.376(9) . ?
C2 C3 1.343(16) . ?
C2 H2B 0.9300 . ?
C3 C4 1.335(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.341(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.366(9) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.381(6) . ?
C8 C9 1.368(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.365(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(6) . ?
C10 H10A 0.9300 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.342(9) . ?
C18 C23 1.367(8) . ?
C19 C20 1.413(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.279(17) . ?
C20 H20A 0.9300 . ?
C21 C22 1.315(15) . ?
C21 H21A 0.9300 . ?
C22 C23 1.396(11) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C29 1.358(9) . ?
C24 C25 1.367(7) . ?
C25 C26 1.356(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.273(12) . ?
C26 H26A 0.9300 . ?
C27 C28 1.348(16) . ?
C27 H27A 0.9300 . ?
C28 C29 1.439(14) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 98.62(16) . 1_655 ?
O1 Mn1 Br2 115.05(14) . . ?
O2 Mn1 Br2 106.34(12) 1_655 . ?
O1 Mn1 Br1 113.27(15) . . ?
O2 Mn1 Br1 105.70(10) 1_655 . ?
Br2 Mn1 Br1 115.60(3) . . ?
O1 P1 C1 113.0(3) . . ?
O1 P1 C7 108.6(2) . . ?
C1 P1 C7 109.4(2) . . ?
O1 P1 C12 111.6(2) . . ?
C1 P1 C12 108.7(2) . . ?
C7 P1 C12 105.1(2) . . ?
O2 P2 C24 113.3(2) . . ?
O2 P2 C18 109.7(2) . . ?
C24 P2 C18 109.6(2) . . ?
O2 P2 C11 110.44(19) . . ?
C24 P2 C11 104.9(2) . . ?
C18 P2 C11 108.7(2) . . ?
P1 O1 Mn1 171.9(3) . . ?
P2 O2 Mn1 149.9(2) . 1_455 ?
C11 N1 C7 117.7(3) . . ?
C6 C1 C2 119.1(7) . . ?
C6 C1 P1 124.2(4) . . ?
C2 C1 P1 116.6(6) . . ?
C3 C2 C1 118.5(11) . . ?
C3 C2 H2B 120.7 . . ?
C1 C2 H2B 120.7 . . ?
C4 C3 C2 122.6(11) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 119.2(10) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 119.9(9) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 120.7(7) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
N1 C7 C8 122.2(4) . . ?
N1 C7 P1 116.2(3) . . ?
C8 C7 P1 121.7(3) . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 H10A 120.8 . . ?
C11 C10 H10A 120.8 . . ?
N1 C11 C10 123.3(4) . . ?
N1 C11 P2 115.1(3) . . ?
C10 C11 P2 121.6(3) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 117.4(3) . . ?
C17 C12 P1 122.5(3) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C12 C17 H17A 120.0 . . ?
C19 C18 C23 119.0(6) . . ?
C19 C18 P2 123.3(5) . . ?
C23 C18 P2 117.7(5) . . ?
C18 C19 C20 118.5(9) . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.8 . . ?
C21 C20 C19 122.0(12) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C22 C21 C20 120.3(9) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 121.0(9) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C18 C23 C22 118.9(8) . . ?
C18 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C29 C24 C25 116.2(6) . . ?
C29 C24 P2 122.8(5) . . ?
C25 C24 P2 120.5(4) . . ?
C26 C25 C24 122.7(7) . . ?
C26 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
C27 C26 C25 120.8(8) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 121.3(9) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C27 C28 C29 118.4(10) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
C24 C29 C28 119.5(9) . . ?
C24 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_360_K
_database_code_depnum_ccdc_archive 'CCDC 1872585'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18

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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.352(10)
_cell_length_b                   15.347(11)
_cell_length_c                   17.295(12)
_cell_angle_alpha                99.95(2)
_cell_angle_beta                 104.61(2)
_cell_angle_gamma                100.46(2)
_cell_volume                     3036(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    360(2)
_cell_measurement_reflns_used    8015
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.84

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.198
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      360(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62247
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_full        24.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             9022
_reflns_number_gt                5292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+5.2490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9022
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1698
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.11127(8) 0.54897(6) 0.89697(6) 0.0542(3) Uani 1 1 d . . . . .
Mn2 Mn 0.11723(8) 0.03916(6) 0.41092(6) 0.0539(3) Uani 1 1 d . . . . .
Br1 Br 0.20965(6) 0.42758(5) 0.93204(5) 0.0728(3) Uani 1 1 d . . . . .
Br2 Br -0.10308(6) 0.49346(5) 0.85248(6) 0.0894(3) Uani 1 1 d . . . . .
Br3 Br 0.22270(6) -0.08084(5) 0.43761(5) 0.0691(3) Uani 1 1 d . . . . .
Br4 Br -0.09797(7) -0.00693(6) 0.36541(7) 0.0976(3) Uani 1 1 d . . . . .
P1 P 0.20887(14) 1.04991(11) 1.23796(10) 0.0466(4) Uani 1 1 d . . . . .
P2 P 0.25024(15) 0.76940(11) 1.02316(11) 0.0523(5) Uani 1 1 d . . . . .
P3 P 0.21780(15) 0.55176(11) 0.73462(10) 0.0496(4) Uani 1 1 d . . . . .
P4 P 0.25995(17) 0.25812(12) 0.53486(11) 0.0569(5) Uani 1 1 d . . . . .
O1 O 0.1811(4) 0.6765(3) 0.9719(3) 0.0718(14) Uani 1 1 d . . . . .
O2 O 0.1522(4) 0.5808(3) 0.7929(3) 0.0635(12) Uani 1 1 d . . . . .
O3 O 0.1934(5) 0.1622(3) 0.4895(3) 0.0804(15) Uani 1 1 d . . . . .
O4 O 0.1644(4) 0.0723(3) 0.3103(3) 0.0657(13) Uani 1 1 d . . . . .
N1 N 0.2108(4) 0.8977(3) 1.1342(3) 0.0452(12) Uani 1 1 d . . . . .
N2 N 0.2199(4) 0.3942(3) 0.6375(3) 0.0455(12) Uani 1 1 d . . . . .
C1 C 0.1639(5) 1.1164(4) 1.1645(4) 0.0526(17) Uani 1 1 d . . . . .
C2 C 0.1556(6) 1.2037(5) 1.1961(5) 0.070(2) Uani 1 1 d . . . . .
H2B H 0.166925 1.223033 1.252188 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1307(7) 1.2617(5) 1.1457(6) 0.086(3) Uani 1 1 d . . . . .
H3A H 0.125326 1.320012 1.167596 0.103 Uiso 1 1 calc R U . . .
C4 C 0.1139(7) 1.2338(6) 1.0630(7) 0.094(3) Uani 1 1 d . . . . .
H4B H 0.097673 1.273294 1.028912 0.113 Uiso 1 1 calc R U . . .
C5 C 0.1210(8) 1.1478(7) 1.0305(5) 0.098(3) Uani 1 1 d . . . . .
H5A H 0.110436 1.129438 0.974403 0.118 Uiso 1 1 calc R U . . .
C6 C 0.1440(7) 1.0873(5) 1.0811(5) 0.079(2) Uani 1 1 d . . . . .
H6A H 0.145865 1.028107 1.058742 0.095 Uiso 1 1 calc R U . . .
C7 C 0.3642(6) 1.0712(4) 1.2657(4) 0.0571(18) Uani 1 1 d . . . . .
C8 C 0.4241(8) 1.0613(7) 1.3399(6) 0.118(4) Uani 1 1 d . . . . .
H8A H 0.385830 1.049250 1.378221 0.142 Uiso 1 1 calc R U . . .
C9 C 0.5431(11) 1.0691(11) 1.3591(9) 0.174(7) Uani 1 1 d . . . . .
H9A H 0.583320 1.062162 1.410060 0.208 Uiso 1 1 calc R U . . .
C10 C 0.5995(9) 1.0864(7) 1.3047(10) 0.141(5) Uani 1 1 d . . . . .
H10A H 0.678147 1.089595 1.317656 0.169 Uiso 1 1 calc R U . . .
C11 C 0.5432(8) 1.0993(6) 1.2304(8) 0.115(3) Uani 1 1 d . . . . .
H11A H 0.583183 1.113420 1.193554 0.138 Uiso 1 1 calc R U . . .
C12 C 0.4240(7) 1.0910(5) 1.2106(6) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.384536 1.098781 1.159855 0.104 Uiso 1 1 calc R U . . .
C13 C 0.1553(5) 0.9287(4) 1.1873(4) 0.0439(15) Uani 1 1 d . . . . .
C14 C 0.0640(6) 0.8728(5) 1.2035(4) 0.0561(17) Uani 1 1 d . . . . .
H14A H 0.025723 0.896942 1.238753 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0322(6) 0.7805(5) 1.1656(4) 0.0619(19) Uani 1 1 d . . . . .
H15A H -0.027677 0.741956 1.175447 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0910(6) 0.7467(4) 1.1129(4) 0.0538(17) Uani 1 1 d . . . . .
H16A H 0.072785 0.684892 1.088337 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1776(5) 0.8071(4) 1.0976(4) 0.0443(15) Uani 1 1 d . . . . .
C18 C 0.2534(6) 0.8533(4) 0.9616(4) 0.0540(17) Uani 1 1 d . . . . .
C19 C 0.3319(7) 0.9375(5) 0.9895(5) 0.080(2) Uani 1 1 d . . . . .
H19A H 0.389307 0.949812 1.039261 0.095 Uiso 1 1 calc R U . . .
C20 C 0.3251(8) 1.0039(6) 0.9432(6) 0.096(3) Uani 1 1 d . . . . .
H20A H 0.376472 1.060636 0.962427 0.115 Uiso 1 1 calc R U . . .
C21 C 0.2405(9) 0.9837(7) 0.8681(6) 0.097(3) Uani 1 1 d . . . . .
H21A H 0.236569 1.026745 0.836261 0.117 Uiso 1 1 calc R U . . .
C22 C 0.1634(8) 0.9017(7) 0.8407(6) 0.096(3) Uani 1 1 d . . . . .
H22A H 0.106024 0.889700 0.791087 0.115 Uiso 1 1 calc R U . . .
C23 C 0.1696(7) 0.8356(6) 0.8862(5) 0.084(2) Uani 1 1 d . . . . .
H23A H 0.117501 0.779209 0.866264 0.100 Uiso 1 1 calc R U . . .
C24 C 0.3966(6) 0.7710(4) 1.0769(5) 0.0602(18) Uani 1 1 d . . . . .
C25 C 0.4589(7) 0.8284(5) 1.1532(5) 0.072(2) Uani 1 1 d . . . . .
H25A H 0.424312 0.868690 1.179264 0.087 Uiso 1 1 calc R U . . .
C26 C 0.5722(7) 0.8265(7) 1.1909(6) 0.091(3) Uani 1 1 d . . . . .
H26A H 0.612199 0.864967 1.241902 0.110 Uiso 1 1 calc R U . . .
C27 C 0.6244(8) 0.7681(8) 1.1532(8) 0.104(3) Uani 1 1 d . . . . .
H27A H 0.700223 0.767071 1.177833 0.125 Uiso 1 1 calc R U . . .
C28 C 0.5645(10) 0.7118(8) 1.0792(8) 0.125(4) Uani 1 1 d . . . . .
H28A H 0.600466 0.672013 1.053982 0.150 Uiso 1 1 calc R U . . .
C29 C 0.4504(8) 0.7111(6) 1.0393(6) 0.106(3) Uani 1 1 d . . . . .
H29A H 0.411398 0.671519 0.988669 0.127 Uiso 1 1 calc R U . . .
C30 C 0.3699(6) 0.5673(4) 0.7823(4) 0.0554(17) Uani 1 1 d . . . . .
C31 C 0.4464(7) 0.6476(6) 0.7889(6) 0.100(3) Uani 1 1 d . . . . .
H31A H 0.419626 0.692301 0.764765 0.120 Uiso 1 1 calc R U . . .
C32 C 0.5642(8) 0.6636(7) 0.8315(7) 0.133(4) Uani 1 1 d . . . . .
H32A H 0.614322 0.718624 0.835969 0.159 Uiso 1 1 calc R U . . .
C33 C 0.6043(7) 0.5974(7) 0.8662(6) 0.104(3) Uani 1 1 d . . . . .
H33A H 0.682043 0.606810 0.893704 0.125 Uiso 1 1 calc R U . . .
C34 C 0.5298(7) 0.5181(6) 0.8601(5) 0.090(3) Uani 1 1 d . . . . .
H34A H 0.557201 0.473282 0.883678 0.108 Uiso 1 1 calc R U . . .
C35 C 0.4130(6) 0.5025(5) 0.8191(4) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.363352 0.447986 0.816459 0.088 Uiso 1 1 calc R U . . .
C36 C 0.2026(7) 0.6148(4) 0.6552(5) 0.069(2) Uani 1 1 d . . . . .
C37 C 0.2501(9) 0.5957(6) 0.5907(5) 0.115(4) Uani 1 1 d . . . . .
H37A H 0.286136 0.547557 0.586651 0.138 Uiso 1 1 calc R U . . .
C38 C 0.2439(13) 0.6481(8) 0.5326(7) 0.167(6) Uani 1 1 d . . . . .
H38A H 0.276463 0.636330 0.490107 0.200 Uiso 1 1 calc R U . . .
C39 C 0.1889(14) 0.7177(11) 0.5393(9) 0.164(8) Uani 1 1 d . . . . .
H39A H 0.183233 0.752104 0.499829 0.197 Uiso 1 1 calc R U . . .
C40 C 0.1429(11) 0.7380(8) 0.6006(10) 0.147(6) Uani 1 1 d . . . . .
H40A H 0.107605 0.786554 0.604056 0.177 Uiso 1 1 calc R U . . .
C41 C 0.1487(8) 0.6849(6) 0.6597(6) 0.106(3) Uani 1 1 d . . . . .
H41A H 0.115798 0.697663 0.701913 0.128 Uiso 1 1 calc R U . . .
C42 C 0.1604(5) 0.4311(4) 0.6845(4) 0.0468(15) Uani 1 1 d . . . . .
C43 C 0.0577(6) 0.3816(4) 0.6927(4) 0.0557(17) Uani 1 1 d . . . . .
H43A H 0.017435 0.409766 0.724287 0.067 Uiso 1 1 calc R U . . .
C44 C 0.0175(6) 0.2904(5) 0.6533(4) 0.0620(18) Uani 1 1 d . . . . .
H44A H -0.049958 0.256383 0.658005 0.074 Uiso 1 1 calc R U . . .
C45 C 0.0794(6) 0.2508(4) 0.6067(4) 0.0582(18) Uani 1 1 d . . . . .
H45A H 0.055445 0.189382 0.580640 0.070 Uiso 1 1 calc R U . . .
C46 C 0.1791(5) 0.3052(4) 0.5995(4) 0.0482(15) Uani 1 1 d . . . . .
C47 C 0.4024(7) 0.2614(5) 0.5976(5) 0.0654(19) Uani 1 1 d . . . . .
C48 C 0.4725(7) 0.3384(6) 0.6559(5) 0.084(2) Uani 1 1 d . . . . .
H48A H 0.443777 0.389863 0.665496 0.101 Uiso 1 1 calc R U . . .
C49 C 0.5834(8) 0.3405(7) 0.6997(6) 0.106(3) Uani 1 1 d . . . . .
H49A H 0.628122 0.392596 0.738709 0.128 Uiso 1 1 calc R U . . .
C50 C 0.6279(9) 0.2644(9) 0.6854(8) 0.120(4) Uani 1 1 d . . . . .
H50A H 0.703539 0.265756 0.712912 0.145 Uiso 1 1 calc R U . . .
C51 C 0.5590(12) 0.1878(10) 0.6303(9) 0.154(5) Uani 1 1 d . . . . .
H51A H 0.588037 0.136251 0.622166 0.185 Uiso 1 1 calc R U . . .
C52 C 0.4460(9) 0.1840(7) 0.5853(6) 0.115(3) Uani 1 1 d . . . . .
H52A H 0.400791 0.130881 0.547996 0.138 Uiso 1 1 calc R U . . .
C53 C 0.2741(7) 0.3331(5) 0.4662(4) 0.069(2) Uani 1 1 d . . . . .
C54 C 0.1824(9) 0.3646(6) 0.4292(6) 0.103(3) Uani 1 1 d . . . . .
H54A H 0.114387 0.351851 0.443464 0.123 Uiso 1 1 calc R U . . .
C55 C 0.1892(12) 0.4157(8) 0.3705(6) 0.129(4) Uani 1 1 d . . . . .
H55A H 0.125353 0.435128 0.344700 0.155 Uiso 1 1 calc R U . . .
C56 C 0.2877(14) 0.4366(9) 0.3514(7) 0.158(6) Uani 1 1 d . . . . .
H56A H 0.292829 0.472816 0.313930 0.190 Uiso 1 1 calc R U . . .
C57 C 0.3808(12) 0.4054(12) 0.3864(9) 0.203(8) Uani 1 1 d . . . . .
H57A H 0.448146 0.419080 0.371536 0.244 Uiso 1 1 calc R U . . .
C58 C 0.3748(9) 0.3527(9) 0.4448(7) 0.152(5) Uani 1 1 d . . . . .
H58A H 0.437961 0.331301 0.468762 0.182 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 O1 2.049(5) . ?
Mn1 O2 2.098(5) . ?
Mn1 Br1 2.4810(17) . ?
Mn1 Br2 2.501(2) . ?
Mn2 O3 2.030(5) . ?
Mn2 O4 2.082(4) . ?
Mn2 Br3 2.4826(17) . ?
Mn2 Br4 2.501(2) . ?
P1 O4 1.501(5) 1_566 ?
P1 C1 1.806(6) . ?
P1 C7 1.809(7) . ?
P1 C13 1.834(6) . ?
P2 O1 1.513(5) . ?
P2 C24 1.806(7) . ?
P2 C18 1.809(6) . ?
P2 C17 1.820(6) . ?
P3 O2 1.504(5) . ?
P3 C30 1.804(7) . ?
P3 C36 1.804(7) . ?
P3 C42 1.828(6) . ?
P4 O3 1.515(5) . ?
P4 C47 1.806(8) . ?
P4 C53 1.808(7) . ?
P4 C46 1.820(6) . ?
N1 C13 1.350(7) . ?
N1 C17 1.363(7) . ?
N2 C42 1.347(7) . ?
N2 C46 1.351(7) . ?
C1 C6 1.377(9) . ?
C1 C2 1.390(9) . ?
C2 C3 1.371(10) . ?
C3 C4 1.370(12) . ?
C4 C5 1.370(12) . ?
C5 C6 1.401(10) . ?
C7 C8 1.359(10) . ?
C7 C12 1.386(10) . ?
C8 C9 1.401(15) . ?
C9 C10 1.338(17) . ?
C10 C11 1.364(15) . ?
C11 C12 1.401(11) . ?
C13 C14 1.407(8) . ?
C14 C15 1.391(9) . ?
C15 C16 1.391(9) . ?
C16 C17 1.394(8) . ?
C18 C19 1.392(9) . ?
C18 C23 1.392(10) . ?
C19 C20 1.402(10) . ?
C20 C21 1.391(12) . ?
C21 C22 1.359(12) . ?
C22 C23 1.388(10) . ?
C24 C29 1.395(10) . ?
C24 C25 1.396(10) . ?
C25 C26 1.395(10) . ?
C26 C27 1.366(13) . ?
C27 C28 1.357(13) . ?
C28 C29 1.401(13) . ?
C30 C31 1.377(9) . ?
C30 C35 1.385(9) . ?
C31 C32 1.410(11) . ?
C32 C33 1.372(12) . ?
C33 C34 1.356(11) . ?
C34 C35 1.394(10) . ?
C36 C41 1.366(11) . ?
C36 C37 1.398(11) . ?
C37 C38 1.387(12) . ?
C38 C39 1.369(19) . ?
C39 C40 1.341(19) . ?
C40 C41 1.409(14) . ?
C42 C43 1.410(8) . ?
C43 C44 1.384(9) . ?
C44 C45 1.384(9) . ?
C45 C46 1.402(8) . ?
C47 C48 1.391(10) . ?
C47 C52 1.396(10) . ?
C48 C49 1.380(11) . ?
C49 C50 1.389(14) . ?
C50 C51 1.361(15) . ?
C51 C52 1.402(14) . ?
C53 C54 1.367(11) . ?
C53 C58 1.381(11) . ?
C54 C55 1.395(12) . ?
C55 C56 1.338(16) . ?
C56 C57 1.366(17) . ?
C57 C58 1.407(14) . ?

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 Mn1 O2 96.26(19) . . ?
O1 Mn1 Br1 116.50(15) . . ?
O2 Mn1 Br1 106.52(12) . . ?
O1 Mn1 Br2 117.82(15) . . ?
O2 Mn1 Br2 105.02(14) . . ?
Br1 Mn1 Br2 111.97(6) . . ?
O3 Mn2 O4 96.55(19) . . ?
O3 Mn2 Br3 113.75(17) . . ?
O4 Mn2 Br3 101.12(13) . . ?
O3 Mn2 Br4 117.62(16) . . ?
O4 Mn2 Br4 105.75(15) . . ?
Br3 Mn2 Br4 117.54(6) . . ?
O4 P1 C1 110.4(3) 1_566 . ?
O4 P1 C7 113.1(3) 1_566 . ?
C1 P1 C7 107.7(3) . . ?
O4 P1 C13 110.8(3) 1_566 . ?
C1 P1 C13 108.8(3) . . ?
C7 P1 C13 105.8(3) . . ?
O1 P2 C24 113.6(3) . . ?
O1 P2 C18 111.5(3) . . ?
C24 P2 C18 108.5(3) . . ?
O1 P2 C17 108.3(3) . . ?
C24 P2 C17 109.0(3) . . ?
C18 P2 C17 105.7(3) . . ?
O2 P3 C30 114.3(3) . . ?
O2 P3 C36 110.3(3) . . ?
C30 P3 C36 107.3(3) . . ?
O2 P3 C42 110.2(3) . . ?
C30 P3 C42 107.1(3) . . ?
C36 P3 C42 107.4(3) . . ?
O3 P4 C47 112.3(3) . . ?
O3 P4 C53 112.4(3) . . ?
C47 P4 C53 108.2(4) . . ?
O3 P4 C46 108.2(3) . . ?
C47 P4 C46 109.5(3) . . ?
C53 P4 C46 106.0(3) . . ?
P2 O1 Mn1 170.7(3) . . ?
P3 O2 Mn1 140.0(3) . . ?
P4 O3 Mn2 168.8(3) . . ?
P1 O4 Mn2 151.2(3) 1_544 . ?
C13 N1 C17 117.2(5) . . ?
C42 N2 C46 117.1(5) . . ?
C6 C1 C2 119.4(6) . . ?
C6 C1 P1 123.9(5) . . ?
C2 C1 P1 116.6(5) . . ?
C3 C2 C1 120.8(8) . . ?
C4 C3 C2 119.9(8) . . ?
C5 C4 C3 120.2(7) . . ?
C4 C5 C6 120.4(8) . . ?
C1 C6 C5 119.2(8) . . ?
C8 C7 C12 118.4(8) . . ?
C8 C7 P1 119.9(6) . . ?
C12 C7 P1 121.5(6) . . ?
C7 C8 C9 120.4(10) . . ?
C10 C9 C8 120.5(11) . . ?
C9 C10 C11 120.9(11) . . ?
C10 C11 C12 118.8(11) . . ?
C7 C12 C11 120.8(9) . . ?
N1 C13 C14 123.0(6) . . ?
N1 C13 P1 114.9(4) . . ?
C14 C13 P1 122.1(5) . . ?
C15 C14 C13 118.6(6) . . ?
C14 C15 C16 119.2(6) . . ?
C15 C16 C17 118.7(6) . . ?
N1 C17 C16 123.2(6) . . ?
N1 C17 P2 115.6(4) . . ?
C16 C17 P2 121.2(5) . . ?
C19 C18 C23 118.9(6) . . ?
C19 C18 P2 122.1(5) . . ?
C23 C18 P2 118.9(5) . . ?
C18 C19 C20 120.4(8) . . ?
C21 C20 C19 119.1(8) . . ?
C22 C21 C20 120.6(8) . . ?
C21 C22 C23 120.6(9) . . ?
C22 C23 C18 120.3(8) . . ?
C29 C24 C25 118.2(7) . . ?
C29 C24 P2 117.5(7) . . ?
C25 C24 P2 124.2(5) . . ?
C26 C25 C24 121.1(8) . . ?
C27 C26 C25 120.1(9) . . ?
C28 C27 C26 119.2(9) . . ?
C27 C28 C29 122.6(10) . . ?
C24 C29 C28 118.7(9) . . ?
C31 C30 C35 117.5(7) . . ?
C31 C30 P3 120.8(5) . . ?
C35 C30 P3 121.5(5) . . ?
C30 C31 C32 121.5(7) . . ?
C33 C32 C31 119.4(8) . . ?
C34 C33 C32 119.6(8) . . ?
C33 C34 C35 121.1(8) . . ?
C30 C35 C34 120.8(7) . . ?
C41 C36 C37 119.2(8) . . ?
C41 C36 P3 119.8(7) . . ?
C37 C36 P3 120.9(6) . . ?
C38 C37 C36 120.3(11) . . ?
C39 C38 C37 118.6(14) . . ?
C40 C39 C38 122.5(13) . . ?
C39 C40 C41 119.2(13) . . ?
C36 C41 C40 120.1(11) . . ?
N2 C42 C43 122.8(6) . . ?
N2 C42 P3 116.0(4) . . ?
C43 C42 P3 121.3(5) . . ?
C44 C43 C42 119.1(6) . . ?
C45 C44 C43 118.9(6) . . ?
C44 C45 C46 118.7(6) . . ?
N2 C46 C45 123.4(6) . . ?
N2 C46 P4 115.9(5) . . ?
C45 C46 P4 120.6(5) . . ?
C48 C47 C52 118.2(8) . . ?
C48 C47 P4 123.3(5) . . ?
C52 C47 P4 118.5(7) . . ?
C49 C48 C47 122.0(8) . . ?
C48 C49 C50 119.7(10) . . ?
C51 C50 C49 118.9(10) . . ?
C50 C51 C52 122.3(11) . . ?
C47 C52 C51 118.8(10) . . ?
C54 C53 C58 119.0(8) . . ?
C54 C53 P4 120.5(6) . . ?
C58 C53 P4 120.3(7) . . ?
C53 C54 C55 120.9(10) . . ?
C56 C55 C54 120.0(11) . . ?
C55 C56 C57 120.7(11) . . ?
C56 C57 C58 120.0(12) . . ?
C53 C58 C57 119.3(11) . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.086

