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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2312367'
loop_
_audit_author_name
_audit_author_address
'Liang-Jin Xu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-09-17 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            'C44 H32 Br2 Mn O2 P2'
_chemical_formula_weight         869.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.3218(4)
_cell_length_b                   15.3674(5)
_cell_length_c                   20.1514(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3815.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7344
_cell_measurement_theta_min      2.0700
_cell_measurement_theta_max      30.4920

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    6.347
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14326
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.617
_diffrn_reflns_theta_max         58.900
_diffrn_reflns_theta_full        58.900
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             5100
_reflns_number_gt                5025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_max     0.842
_reflns_Friedel_fraction_full    0.842

_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)+(0.0159P)²+0.3045P] 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_abs_structure_details 
;
 Flack x determined using 1941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.069(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5100
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.35457(3) 0.54879(3) 0.84098(2) 0.02519(12) Uani 1 1 d . . . . .
Br2 Br 0.58432(3) 0.34377(3) 0.88480(2) 0.02523(12) Uani 1 1 d . . . . .
Mn1 Mn 0.41500(5) 0.39602(4) 0.83256(3) 0.01980(15) Uani 1 1 d . . . . .
P1 P 0.19937(7) 0.27988(6) 0.81131(5) 0.0188(2) Uani 1 1 d . . . . .
P2 P 0.42154(7) 0.34344(6) 0.66156(5) 0.0196(2) Uani 1 1 d . . . . .
O1 O 0.2830(2) 0.32006(17) 0.85595(13) 0.0237(6) Uani 1 1 d . . . . .
O2 O 0.4184(2) 0.36045(17) 0.73487(13) 0.0238(6) Uani 1 1 d . . . . .
C1 C 0.2359(3) 0.1698(3) 0.79168(19) 0.0220(9) Uani 1 1 d . . . . .
C2 C 0.1580(3) 0.1063(3) 0.78341(19) 0.0247(9) Uani 1 1 d . . . . .
H5 H 0.083381 0.121341 0.786590 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1871(4) 0.0208(3) 0.7705(2) 0.0283(10) Uani 1 1 d . . . . .
H1 H 0.132868 -0.022717 0.765600 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2958(4) -0.0007(3) 0.7649(2) 0.0345(11) Uani 1 1 d . . . . .
H2 H 0.316241 -0.058990 0.755259 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3743(3) 0.0618(3) 0.7731(2) 0.0364(11) Uani 1 1 d . . . . .
H3 H 0.448641 0.046342 0.769093 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3461(3) 0.1472(3) 0.7873(2) 0.0291(9) Uani 1 1 d . . . . .
H4 H 0.400784 0.189954 0.793954 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1695(3) 0.3488(3) 0.74043(19) 0.0190(8) Uani 1 1 d . . . . .
C8 C 0.1708(3) 0.3272(2) 0.67335(19) 0.0191(8) Uani 1 1 d . . . . .
C9 C 0.1204(3) 0.3850(3) 0.62675(18) 0.0192(8) Uani 1 1 d . . . . .
C10 C 0.1065(3) 0.3619(3) 0.5590(2) 0.0243(9) Uani 1 1 d . . . . .
H6 H 0.130323 0.306590 0.543853 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0595(3) 0.4182(3) 0.5156(2) 0.0283(10) Uani 1 1 d . . . . .
H11 H 0.049608 0.400937 0.470736 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0254(3) 0.5008(3) 0.5357(2) 0.0291(10) Uani 1 1 d . . . . .
H10 H -0.007052 0.539311 0.504606 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0391(3) 0.5260(3) 0.6005(2) 0.0263(9) Uani 1 1 d . . . . .
H9 H 0.017568 0.582686 0.613891 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0850(3) 0.4683(3) 0.64778(19) 0.0226(8) Uani 1 1 d . . . . .
C15 C 0.0977(3) 0.4916(3) 0.71499(19) 0.0218(8) Uani 1 1 d . . . . .
H8 H 0.080472 0.549103 0.728797 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1340(3) 0.4332(3) 0.76021(19) 0.0207(8) Uani 1 1 d . . . . .
H7 H 0.135876 0.448703 0.805829 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2275(3) 0.2479(3) 0.64813(18) 0.0208(8) Uani 1 1 d . . . . .
C18 C 0.3404(3) 0.2491(3) 0.63921(18) 0.0196(8) Uani 1 1 d . . . . .
C19 C 0.3940(3) 0.1738(3) 0.61655(19) 0.0235(9) Uani 1 1 d . . . . .
H17 H 0.470557 0.174995 0.610899 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3385(3) 0.0993(3) 0.60255(19) 0.0237(9) Uani 1 1 d . . . . .
H16 H 0.376943 0.049068 0.588369 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2237(3) 0.0962(3) 0.60896(19) 0.0228(8) Uani 1 1 d . . . . .
C22 C 0.1644(3) 0.0198(3) 0.59453(19) 0.0246(9) Uani 1 1 d . . . . .
H12 H 0.201597 -0.031002 0.580315 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0543(3) 0.0183(3) 0.6008(2) 0.0287(10) Uani 1 1 d . . . . .
H15 H 0.015156 -0.033330 0.590750 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0018(3) 0.0935(3) 0.6222(2) 0.0263(9) Uani 1 1 d . . . . .
H14 H -0.078727 0.092429 0.625630 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0530(3) 0.1669(3) 0.63788(19) 0.0226(9) Uani 1 1 d . . . . .
H13 H 0.014131 0.216283 0.653350 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1685(3) 0.1716(2) 0.63160(18) 0.0198(8) Uani 1 1 d . . . . .
C27 C 0.5615(3) 0.3234(3) 0.63822(19) 0.0226(9) Uani 1 1 d . . . . .
C28 C 0.6063(3) 0.3567(4) 0.5806(2) 0.0428(13) Uani 1 1 d . . . . .
H18 H 0.562163 0.387433 0.549823 0.051 Uiso 1 1 calc R U . . .
C29 C 0.7170(4) 0.3447(5) 0.5678(3) 0.0587(17) Uani 1 1 d . . . . .
H19 H 0.748264 0.367233 0.528303 0.070 Uiso 1 1 calc R U . . .
C30 C 0.7805(3) 0.3003(3) 0.6127(2) 0.0394(11) Uani 1 1 d . . . . .
H20 H 0.855635 0.292414 0.604065 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7367(3) 0.2678(3) 0.6692(2) 0.0290(10) Uani 1 1 d . . . . .
H21 H 0.781199 0.236856 0.699612 0.035 Uiso 1 1 calc R U . . .
C32 C 0.6268(3) 0.2793(3) 0.6828(2) 0.0252(9) Uani 1 1 d . . . . .
H22 H 0.596740 0.256926 0.722750 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3751(3) 0.4348(3) 0.6146(2) 0.0225(8) Uani 1 1 d . . . . .
C34 C 0.3634(3) 0.5152(3) 0.6461(2) 0.0270(9) Uani 1 1 d . . . . .
H27 H 0.376707 0.520553 0.692398 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3321(4) 0.5871(3) 0.6093(3) 0.0371(11) Uani 1 1 d . . . . .
H23 H 0.325368 0.642191 0.630375 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3107(4) 0.5795(3) 0.5428(2) 0.0384(12) Uani 1 1 d . . . . .
H26 H 0.288880 0.629266 0.518234 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3205(3) 0.5000(3) 0.5111(2) 0.0331(10) Uani 1 1 d . . . . .
H24 H 0.304309 0.494944 0.465202 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3539(3) 0.4280(3) 0.5466(2) 0.0258(9) Uani 1 1 d . . . . .
H25 H 0.362474 0.373633 0.524785 0.031 Uiso 1 1 calc R U . . .
C39 C 0.0700(3) 0.2754(2) 0.85304(19) 0.0200(8) Uani 1 1 d . . . . .
C40 C 0.0690(3) 0.2618(2) 0.92170(19) 0.0235(9) Uani 1 1 d . . . . .
H32 H 0.135311 0.252833 0.944724 0.028 Uiso 1 1 calc R U . . .
C41 C -0.0280(3) 0.2615(3) 0.9562(2) 0.0278(10) Uani 1 1 d . . . . .
H28 H -0.028028 0.253270 1.002971 0.033 Uiso 1 1 calc R U . . .
C42 C -0.1252(3) 0.2730(3) 0.9228(2) 0.0277(10) Uani 1 1 d . . . . .
H29 H -0.191780 0.272632 0.946555 0.033 Uiso 1 1 calc R U . . .
C43 C -0.1252(3) 0.2851(3) 0.8547(2) 0.0261(9) Uani 1 1 d . . . . .
H30 H -0.191936 0.292868 0.831891 0.031 Uiso 1 1 calc R U . . .
C44 C -0.0286(3) 0.2859(3) 0.8197(2) 0.0249(9) Uani 1 1 d . . . . .
H31 H -0.029240 0.293529 0.772910 0.030 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 2.4687(7) . ?
Br2 Mn1 2.4710(7) . ?
Mn1 O2 2.043(3) . ?
Mn1 O1 2.057(3) . ?
P1 O1 1.500(3) . ?
P1 C1 1.795(4) . ?
P1 C39 1.804(4) . ?
P1 C7 1.816(4) . ?
P2 O2 1.501(3) . ?
P2 C33 1.786(4) . ?
P2 C27 1.814(4) . ?
P2 C18 1.818(4) . ?
C1 C2 1.379(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.387(6) . ?
C2 H5 0.9500 . ?
C3 C4 1.385(7) . ?
C3 H1 0.9500 . ?
C4 C5 1.373(7) . ?
C4 H2 0.9500 . ?
C5 C6 1.388(6) . ?
C5 H3 0.9500 . ?
C6 H4 0.9500 . ?
C7 C8 1.392(6) . ?
C7 C16 1.425(6) . ?
C8 C9 1.433(5) . ?
C8 C17 1.493(6) . ?
C9 C14 1.418(6) . ?
C9 C10 1.421(6) . ?
C10 C11 1.359(6) . ?
C10 H6 0.9500 . ?
C11 C12 1.397(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(6) . ?
C12 H10 0.9500 . ?
C13 C14 1.418(6) . ?
C13 H9 0.9500 . ?
C14 C15 1.409(6) . ?
C15 C16 1.356(6) . ?
C15 H8 0.9500 . ?
C16 H7 0.9500 . ?
C17 C18 1.403(6) . ?
C17 C26 1.419(6) . ?
C18 C19 1.408(6) . ?
C19 C20 1.363(6) . ?
C19 H17 0.9500 . ?
C20 C21 1.422(6) . ?
C20 H16 0.9500 . ?
C21 C22 1.413(6) . ?
C21 C26 1.420(6) . ?
C22 C23 1.363(7) . ?
C22 H12 0.9500 . ?
C23 C24 1.414(6) . ?
C23 H15 0.9500 . ?
C24 C25 1.353(6) . ?
C24 H14 0.9500 . ?
C25 C26 1.430(6) . ?
C25 H13 0.9500 . ?
C27 C28 1.384(6) . ?
C27 C32 1.384(6) . ?
C28 C29 1.400(7) . ?
C28 H18 0.9500 . ?
C29 C30 1.377(7) . ?
C29 H19 0.9500 . ?
C30 C31 1.354(7) . ?
C30 H20 0.9500 . ?
C31 C32 1.393(6) . ?
C31 H21 0.9500 . ?
C32 H22 0.9500 . ?
C33 C34 1.397(6) . ?
C33 C38 1.400(6) . ?
C34 C35 1.386(6) . ?
C34 H27 0.9500 . ?
C35 C36 1.371(7) . ?
C35 H23 0.9500 . ?
C36 C37 1.384(7) . ?
C36 H26 0.9500 . ?
C37 C38 1.380(6) . ?
C37 H24 0.9500 . ?
C38 H25 0.9500 . ?
C39 C44 1.397(6) . ?
C39 C40 1.399(5) . ?
C40 C41 1.383(6) . ?
C40 H32 0.9500 . ?
C41 C42 1.385(6) . ?
C41 H28 0.9500 . ?
C42 C43 1.384(6) . ?
C42 H29 0.9500 . ?
C43 C44 1.384(6) . ?
C43 H30 0.9500 . ?
C44 H31 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 O1 94.89(11) . . ?
O2 Mn1 Br1 109.07(8) . . ?
O1 Mn1 Br1 106.58(8) . . ?
O2 Mn1 Br2 107.83(8) . . ?
O1 Mn1 Br2 112.68(8) . . ?
Br1 Mn1 Br2 122.30(3) . . ?
O1 P1 C1 110.36(17) . . ?
O1 P1 C39 110.07(16) . . ?
C1 P1 C39 106.75(18) . . ?
O1 P1 C7 111.76(16) . . ?
C1 P1 C7 115.29(18) . . ?
C39 P1 C7 102.11(17) . . ?
O2 P2 C33 112.07(17) . . ?
O2 P2 C27 108.02(17) . . ?
C33 P2 C27 107.49(19) . . ?
O2 P2 C18 111.63(16) . . ?
C33 P2 C18 108.63(18) . . ?
C27 P2 C18 108.86(18) . . ?
P1 O1 Mn1 129.72(16) . . ?
P2 O2 Mn1 174.51(18) . . ?
C2 C1 C6 119.4(4) . . ?
C2 C1 P1 121.3(3) . . ?
C6 C1 P1 119.3(3) . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H5 119.6 . . ?
C3 C2 H5 119.6 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H1 120.3 . . ?
C2 C3 H1 120.3 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H2 119.8 . . ?
C3 C4 H2 119.8 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H3 119.6 . . ?
C6 C5 H3 119.6 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 H4 120.4 . . ?
C1 C6 H4 120.4 . . ?
C8 C7 C16 119.5(3) . . ?
C8 C7 P1 128.5(3) . . ?
C16 C7 P1 111.9(3) . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 C17 122.0(3) . . ?
C9 C8 C17 119.0(3) . . ?
C14 C9 C10 118.4(3) . . ?
C14 C9 C8 119.8(3) . . ?
C10 C9 C8 121.8(4) . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H6 119.6 . . ?
C9 C10 H6 119.6 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H10 120.2 . . ?
C11 C12 H10 120.2 . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H9 119.6 . . ?
C14 C13 H9 119.6 . . ?
C15 C14 C9 118.9(4) . . ?
C15 C14 C13 122.0(4) . . ?
C9 C14 C13 119.1(3) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H8 119.5 . . ?
C14 C15 H8 119.5 . . ?
C15 C16 C7 121.1(4) . . ?
C15 C16 H7 119.5 . . ?
C7 C16 H7 119.5 . . ?
C18 C17 C26 119.2(4) . . ?
C18 C17 C8 119.8(4) . . ?
C26 C17 C8 121.0(3) . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 P2 121.6(3) . . ?
C19 C18 P2 118.5(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H17 119.3 . . ?
C18 C19 H17 119.3 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H16 119.7 . . ?
C21 C20 H16 119.7 . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 C20 121.7(4) . . ?
C26 C21 C20 118.6(4) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H12 119.7 . . ?
C21 C22 H12 119.7 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H15 120.0 . . ?
C24 C23 H15 120.0 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H14 119.7 . . ?
C23 C24 H14 119.7 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H13 119.4 . . ?
C26 C25 H13 119.4 . . ?
C17 C26 C21 120.3(3) . . ?
C17 C26 C25 122.0(4) . . ?
C21 C26 C25 117.6(4) . . ?
C28 C27 C32 119.6(4) . . ?
C28 C27 P2 122.3(3) . . ?
C32 C27 P2 117.9(3) . . ?
C27 C28 C29 119.6(5) . . ?
C27 C28 H18 120.2 . . ?
C29 C28 H18 120.2 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H19 120.1 . . ?
C28 C29 H19 120.1 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H20 119.7 . . ?
C29 C30 H20 119.7 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H21 119.8 . . ?
C32 C31 H21 119.8 . . ?
C27 C32 C31 120.0(4) . . ?
C27 C32 H22 120.0 . . ?
C31 C32 H22 120.0 . . ?
C34 C33 C38 119.5(4) . . ?
C34 C33 P2 119.2(3) . . ?
C38 C33 P2 121.3(3) . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H27 120.3 . . ?
C33 C34 H27 120.3 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H23 119.7 . . ?
C34 C35 H23 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H26 119.7 . . ?
C37 C36 H26 119.7 . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H24 120.2 . . ?
C36 C37 H24 120.2 . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H25 119.9 . . ?
C33 C38 H25 119.9 . . ?
C44 C39 C40 119.0(4) . . ?
C44 C39 P1 122.6(3) . . ?
C40 C39 P1 118.3(3) . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H32 119.8 . . ?
C39 C40 H32 119.8 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H28 120.0 . . ?
C42 C41 H28 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H29 120.0 . . ?
C41 C42 H29 120.0 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H30 119.8 . . ?
C42 C43 H30 119.8 . . ?
C43 C44 C39 120.1(4) . . ?
C43 C44 H31 120.0 . . ?
C39 C44 H31 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 O1 Mn1 95.1(2) . . . . ?
C39 P1 O1 Mn1 -147.3(2) . . . . ?
C7 P1 O1 Mn1 -34.6(3) . . . . ?
O1 P1 C1 C2 145.6(3) . . . . ?
C39 P1 C1 C2 26.0(4) . . . . ?
C7 P1 C1 C2 -86.6(4) . . . . ?
O1 P1 C1 C6 -31.8(4) . . . . ?
C39 P1 C1 C6 -151.4(3) . . . . ?
C7 P1 C1 C6 95.9(4) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
P1 C1 C2 C3 -177.7(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -1.4(7) . . . . ?
C2 C1 C6 C5 1.5(6) . . . . ?
P1 C1 C6 C5 179.0(3) . . . . ?
O1 P1 C7 C8 127.4(3) . . . . ?
C1 P1 C7 C8 0.3(4) . . . . ?
C39 P1 C7 C8 -115.0(3) . . . . ?
O1 P1 C7 C16 -57.0(3) . . . . ?
C1 P1 C7 C16 175.9(2) . . . . ?
C39 P1 C7 C16 60.6(3) . . . . ?
C16 C7 C8 C9 -9.9(5) . . . . ?
P1 C7 C8 C9 165.5(3) . . . . ?
C16 C7 C8 C17 167.3(3) . . . . ?
P1 C7 C8 C17 -17.4(5) . . . . ?
C7 C8 C9 C14 9.5(5) . . . . ?
C17 C8 C9 C14 -167.7(3) . . . . ?
C7 C8 C9 C10 -171.8(4) . . . . ?
C17 C8 C9 C10 11.0(5) . . . . ?
C14 C9 C10 C11 -0.6(6) . . . . ?
C8 C9 C10 C11 -179.3(4) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C10 C9 C14 C15 179.5(4) . . . . ?
C8 C9 C14 C15 -1.7(5) . . . . ?
C10 C9 C14 C13 -1.1(5) . . . . ?
C8 C9 C14 C13 177.6(3) . . . . ?
C12 C13 C14 C15 -178.4(4) . . . . ?
C12 C13 C14 C9 2.2(6) . . . . ?
C9 C14 C15 C16 -5.8(6) . . . . ?
C13 C14 C15 C16 174.9(4) . . . . ?
C14 C15 C16 C7 5.5(6) . . . . ?
C8 C7 C16 C15 2.5(5) . . . . ?
P1 C7 C16 C15 -173.5(3) . . . . ?
C7 C8 C17 C18 -79.8(5) . . . . ?
C9 C8 C17 C18 97.4(4) . . . . ?
C7 C8 C17 C26 101.6(4) . . . . ?
C9 C8 C17 C26 -81.3(5) . . . . ?
C26 C17 C18 C19 -2.5(5) . . . . ?
C8 C17 C18 C19 178.9(3) . . . . ?
C26 C17 C18 P2 -178.2(3) . . . . ?
C8 C17 C18 P2 3.1(5) . . . . ?
O2 P2 C18 C17 64.4(4) . . . . ?
C33 P2 C18 C17 -59.7(4) . . . . ?
C27 P2 C18 C17 -176.5(3) . . . . ?
O2 P2 C18 C19 -111.4(3) . . . . ?
C33 P2 C18 C19 124.5(3) . . . . ?
C27 P2 C18 C19 7.7(4) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
P2 C18 C19 C20 176.3(3) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
C19 C20 C21 C22 179.8(4) . . . . ?
C19 C20 C21 C26 -1.3(6) . . . . ?
C26 C21 C22 C23 1.4(6) . . . . ?
C20 C21 C22 C23 -179.8(4) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C23 C24 C25 C26 1.7(6) . . . . ?
C18 C17 C26 C21 2.6(5) . . . . ?
C8 C17 C26 C21 -178.7(3) . . . . ?
C18 C17 C26 C25 -178.4(4) . . . . ?
C8 C17 C26 C25 0.3(6) . . . . ?
C22 C21 C26 C17 178.1(4) . . . . ?
C20 C21 C26 C17 -0.8(6) . . . . ?
C22 C21 C26 C25 -0.9(5) . . . . ?
C20 C21 C26 C25 -179.8(4) . . . . ?
C24 C25 C26 C17 -179.7(4) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
O2 P2 C27 C28 -139.0(4) . . . . ?
C33 P2 C27 C28 -17.9(4) . . . . ?
C18 P2 C27 C28 99.6(4) . . . . ?
O2 P2 C27 C32 35.6(4) . . . . ?
C33 P2 C27 C32 156.7(3) . . . . ?
C18 P2 C27 C32 -85.8(3) . . . . ?
C32 C27 C28 C29 0.5(8) . . . . ?
P2 C27 C28 C29 175.0(5) . . . . ?
C27 C28 C29 C30 -0.2(10) . . . . ?
C28 C29 C30 C31 0.2(9) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C28 C27 C32 C31 -0.8(6) . . . . ?
P2 C27 C32 C31 -175.5(3) . . . . ?
C30 C31 C32 C27 0.8(6) . . . . ?
O2 P2 C33 C34 13.2(4) . . . . ?
C27 P2 C33 C34 -105.3(3) . . . . ?
C18 P2 C33 C34 137.0(3) . . . . ?
O2 P2 C33 C38 -169.0(3) . . . . ?
C27 P2 C33 C38 72.5(3) . . . . ?
C18 P2 C33 C38 -45.1(4) . . . . ?
C38 C33 C34 C35 -0.7(6) . . . . ?
P2 C33 C34 C35 177.1(3) . . . . ?
C33 C34 C35 C36 1.3(6) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 C33 1.6(6) . . . . ?
C34 C33 C38 C37 -0.7(6) . . . . ?
P2 C33 C38 C37 -178.5(3) . . . . ?
O1 P1 C39 C44 145.6(3) . . . . ?
C1 P1 C39 C44 -94.6(4) . . . . ?
C7 P1 C39 C44 26.8(4) . . . . ?
O1 P1 C39 C40 -33.7(3) . . . . ?
C1 P1 C39 C40 86.1(3) . . . . ?
C7 P1 C39 C40 -152.5(3) . . . . ?
C44 C39 C40 C41 -1.9(6) . . . . ?
P1 C39 C40 C41 177.3(3) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C40 C41 C42 C43 -0.1(7) . . . . ?
C41 C42 C43 C44 -0.1(7) . . . . ?
C42 C43 C44 C39 -0.7(6) . . . . ?
C40 C39 C44 C43 1.7(6) . . . . ?
P1 C39 C44 C43 -177.5(3) . . . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.397
_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2312368'
loop_
_audit_author_name
_audit_author_address
'Liang-Jin Xu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-09-17 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            'C44 H32 Br2 Mn O2 P2'
_chemical_formula_weight         869.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.2709(5)
_cell_length_b                   15.4159(6)
_cell_length_c                   20.1625(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3814.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7255
_cell_measurement_theta_min      2.4420
_cell_measurement_theta_max      29.8650

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    6.350
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  2.111
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16922
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.609
_diffrn_reflns_theta_max         68.279
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6864
_reflns_number_gt                6162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.961
_reflns_Friedel_fraction_full    0.965

_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)+(0.0844P)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_abs_structure_details 
;
 Flack x determined using 2369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6864
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.64644(7) 0.44931(5) 0.15979(4) 0.0293(2) Uani 1 1 d . . . . .
Br2 Br 0.41629(7) 0.65438(5) 0.11518(4) 0.0297(2) Uani 1 1 d . . . . .
Mn1 Mn 0.58526(10) 0.60144(8) 0.16785(6) 0.0241(3) Uani 1 1 d . . . . .
P1 P 0.80093(15) 0.71849(13) 0.18847(9) 0.0225(4) Uani 1 1 d . . . . .
P2 P 0.57795(15) 0.65511(12) 0.33867(9) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.7173(4) 0.6773(4) 0.1435(2) 0.0272(12) Uani 1 1 d . . . . .
O2 O 0.5807(4) 0.6376(3) 0.2656(3) 0.0277(11) Uani 1 1 d . . . . .
C1 C 0.8308(6) 0.6505(5) 0.2597(4) 0.0229(15) Uani 1 1 d . . . . .
C2 C 0.8670(6) 0.5659(5) 0.2399(4) 0.0252(15) Uani 1 1 d . . . . .
H1 H 0.865433 0.550216 0.194288 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9031(6) 0.5084(5) 0.2851(4) 0.0250(15) Uani 1 1 d . . . . .
H22 H 0.920020 0.450947 0.271358 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9166(7) 0.5313(5) 0.3525(4) 0.0274(16) Uani 1 1 d . . . . .
C5 C 0.8801(6) 0.6152(5) 0.3734(4) 0.0248(16) Uani 1 1 d . . . . .
C6 C 0.8294(6) 0.6721(4) 0.3266(4) 0.0209(15) Uani 1 1 d . . . . .
C7 C 0.7733(6) 0.7515(5) 0.3518(3) 0.0240(15) Uani 1 1 d . . . . .
C8 C 0.6595(6) 0.7495(5) 0.3603(3) 0.0237(15) Uani 1 1 d . . . . .
C9 C 0.6263(6) 0.5649(5) 0.3863(4) 0.0292(16) Uani 1 1 d . . . . .
C10 C 0.6387(7) 0.4843(6) 0.3547(4) 0.0336(18) Uani 1 1 d . . . . .
H6 H 0.625545 0.478506 0.308499 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6701(8) 0.4137(6) 0.3919(5) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.678319 0.359049 0.370731 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6898(8) 0.4199(7) 0.4585(5) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.711011 0.370216 0.483168 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6785(7) 0.5002(7) 0.4897(5) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.693746 0.505514 0.535693 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6457(7) 0.5712(6) 0.4544(4) 0.0329(18) Uani 1 1 d . . . . .
H4 H 0.635919 0.625229 0.476331 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4367(6) 0.6756(5) 0.3629(4) 0.0265(16) Uani 1 1 d . . . . .
C16 C 0.3719(7) 0.7191(5) 0.3172(4) 0.0287(17) Uani 1 1 d . . . . .
H7 H 0.402797 0.740951 0.277376 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2616(7) 0.7304(5) 0.3301(4) 0.0324(18) Uani 1 1 d . . . . .
H8 H 0.216963 0.760847 0.299437 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2176(7) 0.6976(7) 0.3869(5) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.142020 0.704912 0.395343 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2816(8) 0.6538(10) 0.4326(5) 0.065(4) Uani 1 1 d . . . . .
H10 H 0.250346 0.631458 0.472170 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3927(7) 0.6428(8) 0.4196(5) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.437384 0.612458 0.450257 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6043(6) 0.8248(5) 0.3832(4) 0.0259(16) Uani 1 1 d . . . . .
H12 H 0.527558 0.823289 0.389323 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6608(7) 0.8997(5) 0.3964(4) 0.0279(16) Uani 1 1 d . . . . .
H13 H 0.622341 0.950319 0.409726 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7751(7) 0.9024(5) 0.3905(4) 0.0284(16) Uani 1 1 d . . . . .
C24 C 0.8373(8) 0.9790(5) 0.4051(4) 0.0327(18) Uani 1 1 d . . . . .
H17 H 0.800285 1.029606 0.419936 0.039 Uiso 1 1 calc R U . . .
C25 C 0.9452(7) 0.9812(6) 0.3986(4) 0.0335(19) Uani 1 1 d . . . . .
H16 H 0.984049 1.032876 0.408582 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0023(6) 0.9064(5) 0.3767(4) 0.0288(17) Uani 1 1 d . . . . .
H14 H 1.079409 0.908097 0.372568 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9473(6) 0.8325(5) 0.3618(4) 0.0270(16) Uani 1 1 d . . . . .
H15 H 0.986506 0.783023 0.346861 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8319(7) 0.8279(5) 0.3680(4) 0.0258(16) Uani 1 1 d . . . . .
C29 C 0.8942(6) 0.6375(6) 0.4411(4) 0.0282(17) Uani 1 1 d . . . . .
H18 H 0.870096 0.692726 0.456045 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9413(7) 0.5822(6) 0.4855(4) 0.0315(18) Uani 1 1 d . . . . .
H21 H 0.951786 0.599716 0.530257 0.038 Uiso 1 1 calc R U . . .
C31 C 0.9740(7) 0.4996(6) 0.4647(4) 0.0351(19) Uani 1 1 d . . . . .
H19 H 1.004560 0.460518 0.496042 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9626(7) 0.4742(6) 0.4001(4) 0.0332(19) Uani 1 1 d . . . . .
H20 H 0.985734 0.417983 0.386970 0.040 Uiso 1 1 calc R U . . .
C33 C 0.9308(6) 0.7236(5) 0.1464(4) 0.0245(15) Uani 1 1 d . . . . .
C34 C 1.0307(7) 0.7134(6) 0.1798(4) 0.0304(18) Uani 1 1 d . . . . .
H27 H 1.031704 0.705886 0.226608 0.037 Uiso 1 1 calc R U . . .
C35 C 1.1275(7) 0.7144(6) 0.1446(4) 0.0329(18) Uani 1 1 d . . . . .
H23 H 1.194755 0.706074 0.167059 0.040 Uiso 1 1 calc R U . . .
C36 C 1.1262(7) 0.7273(5) 0.0775(4) 0.0322(18) Uani 1 1 d . . . . .
H26 H 1.193277 0.728751 0.053999 0.039 Uiso 1 1 calc R U . . .
C37 C 1.0285(7) 0.7385(6) 0.0427(4) 0.0325(18) Uani 1 1 d . . . . .
H24 H 1.028948 0.746648 -0.004033 0.039 Uiso 1 1 calc R U . . .
C38 C 0.9310(7) 0.7374(5) 0.0776(4) 0.0297(17) Uani 1 1 d . . . . .
H25 H 0.864091 0.746125 0.054830 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7630(7) 0.8283(5) 0.2082(4) 0.0282(17) Uani 1 1 d . . . . .
C40 C 0.8415(7) 0.8917(5) 0.2154(4) 0.0295(17) Uani 1 1 d . . . . .
H32 H 0.916453 0.876988 0.211586 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8113(8) 0.9772(5) 0.2283(4) 0.0333(19) Uani 1 1 d . . . . .
H28 H 0.865106 1.021063 0.233198 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7022(8) 0.9971(6) 0.2337(5) 0.040(2) Uani 1 1 d . . . . .
H31 H 0.681039 1.054993 0.243568 0.049 Uiso 1 1 calc R U . . .
C43 C 0.6243(8) 0.9355(6) 0.2252(5) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.549410 0.950715 0.228224 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6539(7) 0.8504(6) 0.2122(4) 0.0361(18) Uani 1 1 d . . . . .
H30 H 0.599444 0.807323 0.206156 0.043 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 2.4678(14) . ?
Br2 Mn1 2.4684(15) . ?
Mn1 O2 2.049(5) . ?
Mn1 O1 2.058(6) . ?
P1 O1 1.509(5) . ?
P1 C39 1.800(8) . ?
P1 C33 1.808(8) . ?
P1 C1 1.815(8) . ?
P2 O2 1.499(5) . ?
P2 C9 1.791(8) . ?
P2 C8 1.819(8) . ?
P2 C15 1.829(8) . ?
C1 C6 1.389(10) . ?
C1 C2 1.436(10) . ?
C2 C3 1.347(11) . ?
C2 H1 0.9500 . ?
C3 C4 1.415(11) . ?
C3 H22 0.9500 . ?
C4 C32 1.419(11) . ?
C4 C5 1.431(11) . ?
C5 C29 1.419(11) . ?
C5 C6 1.431(10) . ?
C6 C7 1.493(10) . ?
C7 C8 1.407(11) . ?
C7 C28 1.419(11) . ?
C8 C21 1.421(10) . ?
C9 C14 1.398(11) . ?
C9 C10 1.405(12) . ?
C10 C11 1.376(13) . ?
C10 H6 0.9500 . ?
C11 C12 1.367(14) . ?
C11 H2 0.9500 . ?
C12 C13 1.395(15) . ?
C12 H5 0.9500 . ?
C13 C14 1.366(12) . ?
C13 H3 0.9500 . ?
C14 H4 0.9500 . ?
C15 C20 1.361(12) . ?
C15 C16 1.390(11) . ?
C16 C17 1.389(12) . ?
C16 H7 0.9500 . ?
C17 C18 1.364(13) . ?
C17 H8 0.9500 . ?
C18 C19 1.385(14) . ?
C18 H9 0.9500 . ?
C19 C20 1.399(12) . ?
C19 H10 0.9500 . ?
C20 H11 0.9500 . ?
C21 C22 1.374(11) . ?
C21 H12 0.9500 . ?
C22 C23 1.409(11) . ?
C22 H13 0.9500 . ?
C23 C28 1.418(11) . ?
C23 C24 1.437(12) . ?
C24 C25 1.331(14) . ?
C24 H17 0.9500 . ?
C25 C26 1.419(12) . ?
C25 H16 0.9500 . ?
C26 C27 1.359(11) . ?
C26 H14 0.9500 . ?
C27 C28 1.424(11) . ?
C27 H15 0.9500 . ?
C29 C30 1.364(11) . ?
C29 H18 0.9500 . ?
C30 C31 1.400(13) . ?
C30 H21 0.9500 . ?
C31 C32 1.368(12) . ?
C31 H19 0.9500 . ?
C32 H20 0.9500 . ?
C33 C38 1.403(10) . ?
C33 C34 1.408(11) . ?
C34 C35 1.383(11) . ?
C34 H27 0.9500 . ?
C35 C36 1.368(12) . ?
C35 H23 0.9500 . ?
C36 C37 1.401(12) . ?
C36 H26 0.9500 . ?
C37 C38 1.389(12) . ?
C37 H24 0.9500 . ?
C38 H25 0.9500 . ?
C39 C40 1.380(12) . ?
C39 C44 1.384(12) . ?
C40 C41 1.394(12) . ?
C40 H32 0.9500 . ?
C41 C42 1.379(13) . ?
C41 H28 0.9500 . ?
C42 C43 1.359(14) . ?
C42 H31 0.9500 . ?
C43 C44 1.387(12) . ?
C43 H29 0.9500 . ?
C44 H30 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 O1 95.5(2) . . ?
O2 Mn1 Br1 109.30(16) . . ?
O1 Mn1 Br1 106.56(17) . . ?
O2 Mn1 Br2 107.52(16) . . ?
O1 Mn1 Br2 111.77(16) . . ?
Br1 Mn1 Br2 122.78(6) . . ?
O1 P1 C39 110.6(3) . . ?
O1 P1 C33 109.6(3) . . ?
C39 P1 C33 106.9(4) . . ?
O1 P1 C1 111.7(3) . . ?
C39 P1 C1 114.8(3) . . ?
C33 P1 C1 102.6(3) . . ?
O2 P2 C9 112.3(4) . . ?
O2 P2 C8 111.5(3) . . ?
C9 P2 C8 108.1(4) . . ?
O2 P2 C15 108.4(3) . . ?
C9 P2 C15 107.8(4) . . ?
C8 P2 C15 108.6(4) . . ?
P1 O1 Mn1 129.1(3) . . ?
P2 O2 Mn1 174.5(4) . . ?
C6 C1 C2 119.4(7) . . ?
C6 C1 P1 128.9(6) . . ?
C2 C1 P1 111.5(5) . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H1 119.6 . . ?
C1 C2 H1 119.6 . . ?
C2 C3 C4 121.6(7) . . ?
C2 C3 H22 119.2 . . ?
C4 C3 H22 119.2 . . ?
C3 C4 C32 122.7(7) . . ?
C3 C4 C5 118.2(7) . . ?
C32 C4 C5 119.1(7) . . ?
C29 C5 C4 117.7(7) . . ?
C29 C5 C6 122.6(7) . . ?
C4 C5 C6 119.7(7) . . ?
C1 C6 C5 119.3(7) . . ?
C1 C6 C7 122.1(6) . . ?
C5 C6 C7 118.6(6) . . ?
C8 C7 C28 119.5(7) . . ?
C8 C7 C6 118.8(7) . . ?
C28 C7 C6 121.7(7) . . ?
C7 C8 C21 119.7(7) . . ?
C7 C8 P2 122.2(6) . . ?
C21 C8 P2 118.0(6) . . ?
C14 C9 C10 119.3(8) . . ?
C14 C9 P2 121.9(6) . . ?
C10 C9 P2 118.7(6) . . ?
C11 C10 C9 118.9(8) . . ?
C11 C10 H6 120.6 . . ?
C9 C10 H6 120.6 . . ?
C12 C11 C10 121.9(9) . . ?
C12 C11 H2 119.0 . . ?
C10 C11 H2 119.0 . . ?
C11 C12 C13 119.2(9) . . ?
C11 C12 H5 120.4 . . ?
C13 C12 H5 120.4 . . ?
C14 C13 C12 120.4(9) . . ?
C14 C13 H3 119.8 . . ?
C12 C13 H3 119.8 . . ?
C13 C14 C9 120.4(8) . . ?
C13 C14 H4 119.8 . . ?
C9 C14 H4 119.8 . . ?
C20 C15 C16 120.6(8) . . ?
C20 C15 P2 122.4(6) . . ?
C16 C15 P2 116.7(6) . . ?
C17 C16 C15 119.6(8) . . ?
C17 C16 H7 120.2 . . ?
C15 C16 H7 120.2 . . ?
C18 C17 C16 119.7(8) . . ?
C18 C17 H8 120.1 . . ?
C16 C17 H8 120.1 . . ?
C17 C18 C19 121.0(8) . . ?
C17 C18 H9 119.5 . . ?
C19 C18 H9 119.5 . . ?
C18 C19 C20 119.1(9) . . ?
C18 C19 H10 120.4 . . ?
C20 C19 H10 120.4 . . ?
C15 C20 C19 119.9(9) . . ?
C15 C20 H11 120.0 . . ?
C19 C20 H11 120.0 . . ?
C22 C21 C8 120.6(7) . . ?
C22 C21 H12 119.7 . . ?
C8 C21 H12 119.7 . . ?
C21 C22 C23 120.7(7) . . ?
C21 C22 H13 119.7 . . ?
C23 C22 H13 119.6 . . ?
C22 C23 C28 119.5(7) . . ?
C22 C23 C24 122.3(8) . . ?
C28 C23 C24 118.1(7) . . ?
C25 C24 C23 121.9(8) . . ?
C25 C24 H17 119.1 . . ?
C23 C24 H17 119.1 . . ?
C24 C25 C26 120.1(8) . . ?
C24 C25 H16 119.9 . . ?
C26 C25 H16 119.9 . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 H14 119.8 . . ?
C25 C26 H14 119.8 . . ?
C26 C27 C28 121.1(8) . . ?
C26 C27 H15 119.5 . . ?
C28 C27 H15 119.5 . . ?
C23 C28 C7 119.8(7) . . ?
C23 C28 C27 118.5(7) . . ?
C7 C28 C27 121.7(7) . . ?
C30 C29 C5 122.1(8) . . ?
C30 C29 H18 119.0 . . ?
C5 C29 H18 119.0 . . ?
C29 C30 C31 119.6(8) . . ?
C29 C30 H21 120.2 . . ?
C31 C30 H21 120.2 . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 H19 119.5 . . ?
C30 C31 H19 119.5 . . ?
C31 C32 C4 120.5(8) . . ?
C31 C32 H20 119.8 . . ?
C4 C32 H20 119.8 . . ?
C38 C33 C34 119.3(7) . . ?
C38 C33 P1 118.2(6) . . ?
C34 C33 P1 122.5(6) . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H27 120.0 . . ?
C33 C34 H27 120.0 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H23 120.0 . . ?
C34 C35 H23 120.0 . . ?
C35 C36 C37 121.6(8) . . ?
C35 C36 H26 119.2 . . ?
C37 C36 H26 119.2 . . ?
C38 C37 C36 118.8(7) . . ?
C38 C37 H24 120.6 . . ?
C36 C37 H24 120.6 . . ?
C37 C38 C33 120.3(8) . . ?
C37 C38 H25 119.9 . . ?
C33 C38 H25 119.9 . . ?
C40 C39 C44 119.6(8) . . ?
C40 C39 P1 120.6(6) . . ?
C44 C39 P1 119.7(7) . . ?
C39 C40 C41 120.3(8) . . ?
C39 C40 H32 119.9 . . ?
C41 C40 H32 119.9 . . ?
C42 C41 C40 118.9(9) . . ?
C42 C41 H28 120.5 . . ?
C40 C41 H28 120.5 . . ?
C43 C42 C41 121.2(9) . . ?
C43 C42 H31 119.4 . . ?
C41 C42 H31 119.4 . . ?
C42 C43 C44 120.1(9) . . ?
C42 C43 H29 120.0 . . ?
C44 C43 H29 120.0 . . ?
C39 C44 C43 119.9(9) . . ?
C39 C44 H30 120.1 . . ?
C43 C44 H30 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C39 P1 O1 Mn1 -94.4(5) . . . . ?
C33 P1 O1 Mn1 147.9(4) . . . . ?
C1 P1 O1 Mn1 34.8(5) . . . . ?
O1 P1 C1 C6 -127.8(7) . . . . ?
C39 P1 C1 C6 -0.8(8) . . . . ?
C33 P1 C1 C6 114.8(7) . . . . ?
O1 P1 C1 C2 56.7(6) . . . . ?
C39 P1 C1 C2 -176.3(5) . . . . ?
C33 P1 C1 C2 -60.7(6) . . . . ?
C6 C1 C2 C3 -2.4(11) . . . . ?
P1 C1 C2 C3 173.7(6) . . . . ?
C1 C2 C3 C4 -6.0(12) . . . . ?
C2 C3 C4 C32 -174.9(8) . . . . ?
C2 C3 C4 C5 6.4(12) . . . . ?
C3 C4 C5 C29 -179.9(7) . . . . ?
C32 C4 C5 C29 1.3(12) . . . . ?
C3 C4 C5 C6 1.4(11) . . . . ?
C32 C4 C5 C6 -177.4(7) . . . . ?
C2 C1 C6 C5 10.0(10) . . . . ?
P1 C1 C6 C5 -165.3(6) . . . . ?
C2 C1 C6 C7 -167.9(7) . . . . ?
P1 C1 C6 C7 16.9(10) . . . . ?
C29 C5 C6 C1 171.9(7) . . . . ?
C4 C5 C6 C1 -9.5(10) . . . . ?
C29 C5 C6 C7 -10.2(10) . . . . ?
C4 C5 C6 C7 168.5(7) . . . . ?
C1 C6 C7 C8 79.9(9) . . . . ?
C5 C6 C7 C8 -98.0(8) . . . . ?
C1 C6 C7 C28 -101.0(8) . . . . ?
C5 C6 C7 C28 81.1(9) . . . . ?
C28 C7 C8 C21 1.9(10) . . . . ?
C6 C7 C8 C21 -179.0(6) . . . . ?
C28 C7 C8 P2 178.4(5) . . . . ?
C6 C7 C8 P2 -2.5(9) . . . . ?
O2 P2 C8 C7 -64.8(7) . . . . ?
C9 P2 C8 C7 59.1(7) . . . . ?
C15 P2 C8 C7 175.8(6) . . . . ?
O2 P2 C8 C21 111.8(6) . . . . ?
C9 P2 C8 C21 -124.3(6) . . . . ?
C15 P2 C8 C21 -7.6(7) . . . . ?
O2 P2 C9 C14 170.6(7) . . . . ?
C8 P2 C9 C14 47.1(8) . . . . ?
C15 P2 C9 C14 -70.1(8) . . . . ?
O2 P2 C9 C10 -13.4(8) . . . . ?
C8 P2 C9 C10 -136.8(6) . . . . ?
C15 P2 C9 C10 106.0(7) . . . . ?
C14 C9 C10 C11 -0.3(13) . . . . ?
P2 C9 C10 C11 -176.5(7) . . . . ?
C9 C10 C11 C12 -0.2(14) . . . . ?
C10 C11 C12 C13 -0.4(15) . . . . ?
C11 C12 C13 C14 1.5(15) . . . . ?
C12 C13 C14 C9 -2.0(14) . . . . ?
C10 C9 C14 C13 1.4(13) . . . . ?
P2 C9 C14 C13 177.5(7) . . . . ?
O2 P2 C15 C20 138.4(8) . . . . ?
C9 P2 C15 C20 16.6(9) . . . . ?
C8 P2 C15 C20 -100.3(8) . . . . ?
O2 P2 C15 C16 -35.1(7) . . . . ?
C9 P2 C15 C16 -156.9(6) . . . . ?
C8 P2 C15 C16 86.2(7) . . . . ?
C20 C15 C16 C17 1.1(13) . . . . ?
P2 C15 C16 C17 174.7(6) . . . . ?
C15 C16 C17 C18 -1.0(13) . . . . ?
C16 C17 C18 C19 0.7(16) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C16 C15 C20 C19 -0.9(16) . . . . ?
P2 C15 C20 C19 -174.1(10) . . . . ?
C18 C19 C20 C15 1(2) . . . . ?
C7 C8 C21 C22 0.6(11) . . . . ?
P2 C8 C21 C22 -176.1(6) . . . . ?
C8 C21 C22 C23 -2.9(12) . . . . ?
C21 C22 C23 C28 2.5(12) . . . . ?
C21 C22 C23 C24 -178.8(7) . . . . ?
C22 C23 C24 C25 -179.2(8) . . . . ?
C28 C23 C24 C25 -0.4(12) . . . . ?
C23 C24 C25 C26 -0.1(13) . . . . ?
C24 C25 C26 C27 0.6(13) . . . . ?
C25 C26 C27 C28 -0.5(12) . . . . ?
C22 C23 C28 C7 0.0(11) . . . . ?
C24 C23 C28 C7 -178.7(7) . . . . ?
C22 C23 C28 C27 179.3(7) . . . . ?
C24 C23 C28 C27 0.6(11) . . . . ?
C8 C7 C28 C23 -2.2(10) . . . . ?
C6 C7 C28 C23 178.7(7) . . . . ?
C8 C7 C28 C27 178.5(7) . . . . ?
C6 C7 C28 C27 -0.6(11) . . . . ?
C26 C27 C28 C23 -0.1(11) . . . . ?
C26 C27 C28 C7 179.2(7) . . . . ?
C4 C5 C29 C30 0.4(11) . . . . ?
C6 C5 C29 C30 179.1(7) . . . . ?
C5 C29 C30 C31 -2.1(13) . . . . ?
C29 C30 C31 C32 2.0(14) . . . . ?
C30 C31 C32 C4 -0.4(14) . . . . ?
C3 C4 C32 C31 179.9(8) . . . . ?
C5 C4 C32 C31 -1.3(13) . . . . ?
O1 P1 C33 C38 34.1(7) . . . . ?
C39 P1 C33 C38 -85.8(7) . . . . ?
C1 P1 C33 C38 153.0(6) . . . . ?
O1 P1 C33 C34 -145.2(7) . . . . ?
C39 P1 C33 C34 94.8(7) . . . . ?
C1 P1 C33 C34 -26.4(7) . . . . ?
C38 C33 C34 C35 -2.0(13) . . . . ?
P1 C33 C34 C35 177.3(7) . . . . ?
C33 C34 C35 C36 1.6(13) . . . . ?
C34 C35 C36 C37 -1.0(14) . . . . ?
C35 C36 C37 C38 0.8(13) . . . . ?
C36 C37 C38 C33 -1.3(13) . . . . ?
C34 C33 C38 C37 1.9(12) . . . . ?
P1 C33 C38 C37 -177.5(7) . . . . ?
O1 P1 C39 C40 -144.6(6) . . . . ?
C33 P1 C39 C40 -25.3(7) . . . . ?
C1 P1 C39 C40 87.8(7) . . . . ?
O1 P1 C39 C44 31.6(8) . . . . ?
C33 P1 C39 C44 150.9(7) . . . . ?
C1 P1 C39 C44 -96.0(7) . . . . ?
C44 C39 C40 C41 1.5(12) . . . . ?
P1 C39 C40 C41 177.7(6) . . . . ?
C39 C40 C41 C42 0.1(12) . . . . ?
C40 C41 C42 C43 -1.6(14) . . . . ?
C41 C42 C43 C44 1.4(15) . . . . ?
C40 C39 C44 C43 -1.7(13) . . . . ?
P1 C39 C44 C43 -177.9(7) . . . . ?
C42 C43 C44 C39 0.2(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H12 Br1 0.95 3.05 3.728(8) 129.4 3_655
C10 H6 Br1 0.95 3.04 3.968(9) 165.1 .

_refine_diff_density_max         1.676
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.127



