# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a24031215a0084
_database_code_depnum_ccdc_archive 'CCDC 2379301'
loop_
_audit_author_name
_audit_author_address
'Jing-Hua Chen'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C22 H26 N P'
_chemical_formula_sum            'C22 H26 Br2 N P'
_chemical_formula_weight         495.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBrP
_chemical_oxdiff_usercomment     1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.8011(10)
_cell_length_b                   13.8575(10)
_cell_length_c                   26.5401(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4340.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4264
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      26.4270
_cell_measurement_theta_min      2.9330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26678
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -71.00   1.00   90.00    --  -18.96-178.00 -60.00   36
  2  ω    -42.00  18.00   1.00   90.00    --   19.90 -77.00 -60.00   60
  3  ω    -31.00  21.00   1.00   90.00    --   19.90 -77.00-180.00   52
  4  ω   -104.00 -69.00   1.00   90.00    --  -18.96 178.00   0.00   35
  5  ω     11.00  78.00   1.00   90.00    --   19.90  38.00  60.00   67
  6  ω    -37.00 -11.00   1.00   90.00    --   19.90 -77.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0292503000
_diffrn_orient_matrix_UB_12      0.0031647000
_diffrn_orient_matrix_UB_13      0.0232887000
_diffrn_orient_matrix_UB_21      -0.0371597000
_diffrn_orient_matrix_UB_22      -0.0348318000
_diffrn_orient_matrix_UB_23      0.0105137000
_diffrn_orient_matrix_UB_31      0.0371107000
_diffrn_orient_matrix_UB_32      -0.0373671000
_diffrn_orient_matrix_UB_33      -0.0078279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           69.88
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.837
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                6547
_reflns_number_total             8723
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 2010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C00D(H00D,H00E), C00G(H00H,H00I), C00M(H00V,
 H00W), C00T(H00,H), C00V(H00M,H00O), C013(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00F), C00F(H00G), C00H(H00T), C00I(H00U), C00J(H00J), C00K(H00K),
 C00L(H00L), C00N(H00N), C00O(H00X), C00Q(H00Y), C00R(H00Z), C00S(H00S),
 C00U(H1), C00X(H2), C00Y(H3), C00Z(H4), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01H), C01B(H01C),
 C01C(H01I), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G)
2.c Idealised Me refined as rotating group:
 N007(H00P,H00Q,H00R), N008(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.37770(9) 0.03573(5) 0.25083(4) 0.02136(19) Uani 1 1 d . . . . .
Br02 Br 0.33959(10) 0.26471(7) 0.42796(4) 0.0318(3) Uani 1 1 d . . . . .
Br03 Br 0.60504(10) 0.76371(7) 0.56855(4) 0.0323(3) Uani 1 1 d . . . . .
Br04 Br 0.62420(12) 0.59184(6) 0.74876(5) 0.0366(2) Uani 1 1 d . . . . .
P005 P 0.8602(2) 0.40901(17) 0.62176(9) 0.0193(5) Uani 1 1 d . . . . .
P006 P 0.6214(2) 0.58861(17) 0.38007(9) 0.0185(5) Uani 1 1 d . . . . .
N007 N 0.4579(7) 0.2189(6) 0.3224(3) 0.0263(19) Uani 1 1 d . . . . .
H00P H 0.439567 0.269746 0.302224 0.032 Uiso 1 1 calc R U . . .
H00Q H 0.422809 0.225557 0.352694 0.032 Uiso 1 1 calc R U . . .
H00R H 0.434955 0.163062 0.307515 0.032 Uiso 1 1 calc R U . . .
N008 N 0.7126(7) 0.7827(6) 0.6775(3) 0.027(2) Uani 1 1 d . . . . .
H00A H 0.676092 0.779602 0.647310 0.033 Uiso 1 1 calc R U . . .
H00B H 0.691867 0.837614 0.693876 0.033 Uiso 1 1 calc R U . . .
H00C H 0.693576 0.730503 0.696478 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6348(8) 0.3151(6) 0.3182(3) 0.021(2) Uani 1 1 d . . . . .
H20A H 0.718519 0.310191 0.318861 0.026 Uiso 1 1 calc R U . . .
H20B H 0.611970 0.334491 0.283803 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8620(8) 0.2961(6) 0.6557(3) 0.018(2) Uani 1 1 d . . . . .
C22 C 0.7470(8) 0.5775(6) 0.4179(3) 0.017(2) Uani 1 1 d . . . . .
C21 C 0.5842(8) 0.2164(7) 0.3300(4) 0.025(2) Uani 1 1 d . . . . .
H21A H 0.618186 0.167042 0.307700 0.030 Uiso 1 1 calc R U . . .
H21B H 0.601340 0.198620 0.365350 0.030 Uiso 1 1 calc R U . . .
C00D C 0.8485(8) 0.6067(6) 0.6428(3) 0.021(2) Uani 1 1 d . . . . .
H00D H 0.766972 0.615296 0.635172 0.025 Uiso 1 1 calc R U . . .
H00E H 0.891323 0.612420 0.610864 0.025 Uiso 1 1 calc R U . . .
C00E C 0.6222(9) 0.4063(7) 0.5109(4) 0.029(3) Uani 1 1 d . . . . .
H00F H 0.618286 0.396390 0.475546 0.035 Uiso 1 1 calc R U . . .
C00F C 1.0721(8) 0.4737(7) 0.5914(3) 0.024(2) Uani 1 1 d . . . . .
H00G H 1.064340 0.521435 0.616839 0.029 Uiso 1 1 calc R U . . .
C00G C 0.8874(8) 0.6853(7) 0.6796(4) 0.025(2) Uani 1 1 d . . . . .
H00H H 0.865703 0.665969 0.714229 0.030 Uiso 1 1 calc R U . . .
H00I H 0.971098 0.689611 0.678469 0.030 Uiso 1 1 calc R U . . .
C00H C 0.3922(8) 0.5591(8) 0.3898(4) 0.030(2) Uani 1 1 d . . . . .
H00T H 0.395851 0.535943 0.356173 0.036 Uiso 1 1 calc R U . . .
C00I C 0.9450(9) 0.5644(7) 0.4746(4) 0.030(3) Uani 1 1 d . . . . .
H00U H 1.012671 0.560200 0.493860 0.036 Uiso 1 1 calc R U . . .
C00J C 1.0947(8) 0.3361(7) 0.5168(3) 0.026(2) Uani 1 1 d . . . . .
H00J H 1.101653 0.289989 0.490469 0.031 Uiso 1 1 calc R U . . .
C00K C 0.7269(9) 0.4056(7) 0.5349(4) 0.024(2) Uani 1 1 d . . . . .
H00K H 0.794578 0.396263 0.516130 0.029 Uiso 1 1 calc R U . . .
C00L C 0.9558(8) 0.2756(7) 0.6863(4) 0.025(2) Uani 1 1 d . . . . .
H00L H 1.014943 0.321621 0.689850 0.029 Uiso 1 1 calc R U . . .
C00M C 0.6210(8) 0.4934(6) 0.3336(3) 0.020(2) Uani 1 1 d . . . . .
H00V H 0.562714 0.508139 0.307877 0.024 Uiso 1 1 calc R U . . .
H00W H 0.695486 0.492446 0.316435 0.024 Uiso 1 1 calc R U . . .
C00N C 0.7757(9) 0.2293(7) 0.6506(4) 0.025(2) Uani 1 1 d . . . . .
H00N H 0.712022 0.243058 0.629895 0.029 Uiso 1 1 calc R U . . .
C00O C 0.5431(9) 0.7718(7) 0.3534(4) 0.025(2) Uani 1 1 d . . . . .
H00X H 0.479416 0.758603 0.374175 0.030 Uiso 1 1 calc R U . . .
C00P C 0.4905(8) 0.5852(6) 0.4148(3) 0.018(2) Uani 1 1 d . . . . .
C00Q C 0.7697(8) 0.6447(6) 0.4559(4) 0.027(2) Uani 1 1 d . . . . .
H00Y H 0.717642 0.695575 0.462183 0.032 Uiso 1 1 calc R U . . .
C00R C 0.4870(9) 0.6141(7) 0.4657(3) 0.025(2) Uani 1 1 d . . . . .
H00Z H 0.554414 0.628844 0.483637 0.030 Uiso 1 1 calc R U . . .
C00S C 0.5253(9) 0.4212(7) 0.5377(4) 0.030(3) Uani 1 1 d . . . . .
H00S H 0.454246 0.420144 0.520840 0.036 Uiso 1 1 calc R U . . .
C00T C 0.5974(8) 0.3924(7) 0.3553(3) 0.025(2) Uani 1 1 d . . . . .
H00 H 0.638915 0.384355 0.387459 0.030 Uiso 1 1 calc R U . . .
H H 0.515441 0.385353 0.362270 0.030 Uiso 1 1 calc R U . . .
C00U C 0.7309(9) 0.8117(7) 0.2943(4) 0.032(3) Uani 1 1 d . . . . .
H1 H 0.795960 0.826478 0.274611 0.039 Uiso 1 1 calc R U . . .
C00V C 0.8679(9) 0.5074(6) 0.6657(3) 0.023(2) Uani 1 1 d . . . . .
H00M H 0.810870 0.496795 0.692456 0.027 Uiso 1 1 calc R U . . .
H00O H 0.943574 0.506651 0.681809 0.027 Uiso 1 1 calc R U . . .
C00W C 0.7312(8) 0.4185(7) 0.5860(4) 0.022(2) Uani 1 1 d . . . . .
C00X C 0.8241(8) 0.5044(7) 0.4084(3) 0.025(2) Uani 1 1 d . . . . .
H2 H 0.809392 0.458719 0.382484 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.3821(9) 0.6203(7) 0.4884(4) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.377893 0.641225 0.522433 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.5512(8) 0.8590(7) 0.3278(3) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.492001 0.905254 0.330299 0.033 Uiso 1 1 calc R U . . .
C010 C 0.9836(8) 0.4088(6) 0.5826(3) 0.021(2) Uani 1 1 d . . . . .
C011 C 0.6292(9) 0.7041(6) 0.3482(3) 0.021(2) Uani 1 1 d . . . . .
C012 C 0.2840(9) 0.5973(7) 0.4637(4) 0.035(3) Uani 1 1 d . . . . .
H012 H 0.213205 0.602168 0.480510 0.041 Uiso 1 1 calc R U . . .
C013 C 0.8385(9) 0.7834(8) 0.6688(4) 0.027(2) Uani 1 1 d . . . . .
H01A H 0.874369 0.831941 0.691039 0.033 Uiso 1 1 calc R U . . .
H01B H 0.854544 0.801454 0.633432 0.033 Uiso 1 1 calc R U . . .
C014 C 0.7226(9) 0.7237(8) 0.3181(4) 0.027(2) Uani 1 1 d . . . . .
H014 H 0.780396 0.676618 0.313882 0.033 Uiso 1 1 calc R U . . .
C015 C 0.8670(9) 0.6373(7) 0.4840(4) 0.033(3) Uani 1 1 d . . . . .
H015 H 0.881046 0.682465 0.510246 0.040 Uiso 1 1 calc R U . . .
C016 C 0.6449(9) 0.8782(7) 0.2990(4) 0.033(3) Uani 1 1 d . . . . .
H016 H 0.650507 0.938279 0.281955 0.040 Uiso 1 1 calc R U . . .
C017 C 0.5291(10) 0.4379(8) 0.5894(4) 0.035(3) Uani 1 1 d . . . . .
H017 H 0.461463 0.451051 0.607514 0.043 Uiso 1 1 calc R U . . .
C018 C 0.9618(9) 0.1888(7) 0.7110(4) 0.033(2) Uani 1 1 d . . . . .
H018 H 1.024996 0.175045 0.731951 0.039 Uiso 1 1 calc R U . . .
C019 C 1.1708(8) 0.4693(6) 0.5634(4) 0.027(2) Uani 1 1 d . . . . .
H019 H 1.230914 0.513107 0.569866 0.033 Uiso 1 1 calc R U . . .
C01A C 0.2886(9) 0.5669(8) 0.4140(4) 0.036(3) Uani 1 1 d . . . . .
H01H H 0.220712 0.551336 0.396575 0.044 Uiso 1 1 calc R U . . .
C01B C 0.8759(9) 0.1207(7) 0.7055(3) 0.027(2) Uani 1 1 d . . . . .
H01C H 0.881422 0.060113 0.722073 0.033 Uiso 1 1 calc R U . . .
C01C C 0.9234(8) 0.4979(7) 0.4367(3) 0.028(2) Uani 1 1 d . . . . .
H01I H 0.976277 0.447832 0.430044 0.034 Uiso 1 1 calc R U . . .
C01D C 0.7830(9) 0.1414(7) 0.6762(3) 0.032(2) Uani 1 1 d . . . . .
H01D H 0.723458 0.095674 0.673276 0.039 Uiso 1 1 calc R U . . .
C01E C 0.9966(8) 0.3381(6) 0.5460(3) 0.025(2) Uani 1 1 d . . . . .
H01E H 0.938927 0.291355 0.540891 0.030 Uiso 1 1 calc R U . . .
C01F C 1.1813(9) 0.4000(7) 0.5257(4) 0.030(3) Uani 1 1 d . . . . .
H01F H 1.248549 0.396968 0.506063 0.036 Uiso 1 1 calc R U . . .
C01G C 0.6321(8) 0.4353(8) 0.6140(4) 0.031(3) Uani 1 1 d . . . . .
H01G H 0.635912 0.444818 0.649394 0.037 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
P005 C23 1.806(9) . ?
P005 C00V 1.796(8) . ?
P005 C00W 1.798(10) . ?
P005 C010 1.789(9) . ?
P006 C22 1.798(9) . ?
P006 C00M 1.807(8) . ?
P006 C00P 1.799(9) . ?
P006 C011 1.812(9) . ?
N007 H00P 0.9100 . ?
N007 H00Q 0.9100 . ?
N007 H00R 0.9100 . ?
N007 C21 1.504(12) . ?
N008 H00A 0.9100 . ?
N008 H00B 0.9100 . ?
N008 H00C 0.9100 . ?
N008 C013 1.503(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(13) . ?
C20 C00T 1.520(11) . ?
C23 C00L 1.402(13) . ?
C23 C00N 1.382(13) . ?
C22 C00Q 1.397(12) . ?
C22 C00X 1.384(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C00D H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00D C00G 1.533(12) . ?
C00D C00V 1.522(11) . ?
C00E H00F 0.9500 . ?
C00E C00K 1.390(14) . ?
C00E C00S 1.362(14) . ?
C00F H00G 0.9500 . ?
C00F C010 1.397(12) . ?
C00F C019 1.382(13) . ?
C00G H00H 0.9900 . ?
C00G H00I 0.9900 . ?
C00G C013 1.505(14) . ?
C00H H00T 0.9500 . ?
C00H C00P 1.384(12) . ?
C00H C01A 1.386(13) . ?
C00I H00U 0.9500 . ?
C00I C015 1.390(14) . ?
C00I C01C 1.388(13) . ?
C00J H00J 0.9500 . ?
C00J C01E 1.393(12) . ?
C00J C01F 1.373(14) . ?
C00K H00K 0.9500 . ?
C00K C00W 1.369(12) . ?
C00L H00L 0.9500 . ?
C00L C018 1.372(13) . ?
C00M H00V 0.9900 . ?
C00M H00W 0.9900 . ?
C00M C00T 1.539(12) . ?
C00N H00N 0.9500 . ?
C00N C01D 1.397(13) . ?
C00O H00X 0.9500 . ?
C00O C00Z 1.390(13) . ?
C00O C011 1.390(13) . ?
C00P C00R 1.407(12) . ?
C00Q H00Y 0.9500 . ?
C00Q C015 1.375(13) . ?
C00R H00Z 0.9500 . ?
C00R C00Y 1.380(13) . ?
C00S H00S 0.9500 . ?
C00S C017 1.392(14) . ?
C00T H00 0.9900 . ?
C00T H 0.9900 . ?
C00U H1 0.9500 . ?
C00U C014 1.377(13) . ?
C00U C016 1.377(13) . ?
C00V H00M 0.9900 . ?
C00V H00O 0.9900 . ?
C00W C01G 1.405(13) . ?
C00X H2 0.9500 . ?
C00X C01C 1.395(13) . ?
C00Y H3 0.9500 . ?
C00Y C012 1.368(14) . ?
C00Z H4 0.9500 . ?
C00Z C016 1.370(13) . ?
C010 C01E 1.388(12) . ?
C011 C014 1.389(13) . ?
C012 H012 0.9500 . ?
C012 C01A 1.385(14) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01G 1.381(14) . ?
C018 H018 0.9500 . ?
C018 C01B 1.392(13) . ?
C019 H019 0.9500 . ?
C019 C01F 1.392(13) . ?
C01A H01H 0.9500 . ?
C01B H01C 0.9500 . ?
C01B C01D 1.375(13) . ?
C01C H01I 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 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
C00V P005 C23 109.5(4) . . ?
C00V P005 C00W 109.3(5) . . ?
C00W P005 C23 109.6(5) . . ?
C010 P005 C23 106.2(4) . . ?
C010 P005 C00V 109.7(5) . . ?
C010 P005 C00W 112.5(5) . . ?
C22 P006 C00M 108.7(4) . . ?
C22 P006 C00P 114.7(4) . . ?
C22 P006 C011 107.1(4) . . ?
C00M P006 C011 109.0(4) . . ?
C00P P006 C00M 109.2(4) . . ?
C00P P006 C011 107.9(5) . . ?
H00P N007 H00Q 109.5 . . ?
H00P N007 H00R 109.5 . . ?
H00Q N007 H00R 109.5 . . ?
C21 N007 H00P 109.5 . . ?
C21 N007 H00Q 109.5 . . ?
C21 N007 H00R 109.5 . . ?
H00A N008 H00B 109.5 . . ?
H00A N008 H00C 109.5 . . ?
H00B N008 H00C 109.5 . . ?
C013 N008 H00A 109.5 . . ?
C013 N008 H00B 109.5 . . ?
C013 N008 H00C 109.5 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C00T C20 H20A 109.1 . . ?
C00T C20 H20B 109.1 . . ?
C00T C20 C21 112.6(8) . . ?
C00L C23 P005 118.2(7) . . ?
C00N C23 P005 121.5(8) . . ?
C00N C23 C00L 120.2(9) . . ?
C00Q C22 P006 120.2(7) . . ?
C00X C22 P006 120.1(7) . . ?
C00X C22 C00Q 119.6(9) . . ?
N007 C21 C20 109.8(8) . . ?
N007 C21 H21A 109.7 . . ?
N007 C21 H21B 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
H00D C00D H00E 108.2 . . ?
C00G C00D H00D 109.7 . . ?
C00G C00D H00E 109.7 . . ?
C00V C00D H00D 109.7 . . ?
C00V C00D H00E 109.7 . . ?
C00V C00D C00G 110.0(7) . . ?
C00K C00E H00F 119.7 . . ?
C00S C00E H00F 119.7 . . ?
C00S C00E C00K 120.6(10) . . ?
C010 C00F H00G 119.6 . . ?
C019 C00F H00G 119.6 . . ?
C019 C00F C010 120.7(9) . . ?
C00D C00G H00H 108.8 . . ?
C00D C00G H00I 108.8 . . ?
H00H C00G H00I 107.7 . . ?
C013 C00G C00D 113.9(8) . . ?
C013 C00G H00H 108.8 . . ?
C013 C00G H00I 108.8 . . ?
C00P C00H H00T 120.1 . . ?
C00P C00H C01A 119.8(10) . . ?
C01A C00H H00T 120.1 . . ?
C015 C00I H00U 120.3 . . ?
C01C C00I H00U 120.3 . . ?
C01C C00I C015 119.5(10) . . ?
C01E C00J H00J 119.7 . . ?
C01F C00J H00J 119.7 . . ?
C01F C00J C01E 120.6(9) . . ?
C00E C00K H00K 120.5 . . ?
C00W C00K C00E 119.1(10) . . ?
C00W C00K H00K 120.5 . . ?
C23 C00L H00L 120.2 . . ?
C018 C00L C23 119.6(10) . . ?
C018 C00L H00L 120.2 . . ?
P006 C00M H00V 108.7 . . ?
P006 C00M H00W 108.7 . . ?
H00V C00M H00W 107.6 . . ?
C00T C00M P006 114.1(6) . . ?
C00T C00M H00V 108.7 . . ?
C00T C00M H00W 108.7 . . ?
C23 C00N H00N 120.3 . . ?
C23 C00N C01D 119.4(10) . . ?
C01D C00N H00N 120.3 . . ?
C00Z C00O H00X 120.4 . . ?
C00Z C00O C011 119.2(10) . . ?
C011 C00O H00X 120.4 . . ?
C00H C00P P006 118.7(7) . . ?
C00H C00P C00R 120.6(9) . . ?
C00R C00P P006 120.6(7) . . ?
C22 C00Q H00Y 119.9 . . ?
C015 C00Q C22 120.1(9) . . ?
C015 C00Q H00Y 119.9 . . ?
C00P C00R H00Z 121.2 . . ?
C00Y C00R C00P 117.6(10) . . ?
C00Y C00R H00Z 121.2 . . ?
C00E C00S H00S 119.6 . . ?
C00E C00S C017 120.8(10) . . ?
C017 C00S H00S 119.6 . . ?
C20 C00T C00M 110.2(7) . . ?
C20 C00T H00 109.6 . . ?
C20 C00T H 109.6 . . ?
C00M C00T H00 109.6 . . ?
C00M C00T H 109.6 . . ?
H00 C00T H 108.1 . . ?
C014 C00U H1 120.1 . . ?
C014 C00U C016 119.9(10) . . ?
C016 C00U H1 120.1 . . ?
P005 C00V H00M 108.6 . . ?
P005 C00V H00O 108.6 . . ?
C00D C00V P005 114.8(6) . . ?
C00D C00V H00M 108.6 . . ?
C00D C00V H00O 108.6 . . ?
H00M C00V H00O 107.5 . . ?
C00K C00W P005 123.0(8) . . ?
C00K C00W C01G 121.0(10) . . ?
C01G C00W P005 116.0(7) . . ?
C22 C00X H2 120.0 . . ?
C22 C00X C01C 120.0(9) . . ?
C01C C00X H2 120.0 . . ?
C00R C00Y H3 118.8 . . ?
C012 C00Y C00R 122.3(11) . . ?
C012 C00Y H3 118.8 . . ?
C00O C00Z H4 120.1 . . ?
C016 C00Z C00O 119.8(10) . . ?
C016 C00Z H4 120.1 . . ?
C00F C010 P005 120.7(7) . . ?
C01E C010 P005 119.8(7) . . ?
C01E C010 C00F 119.2(9) . . ?
C00O C011 P006 120.8(8) . . ?
C014 C011 P006 118.8(8) . . ?
C014 C011 C00O 120.4(9) . . ?
C00Y C012 H012 120.2 . . ?
C00Y C012 C01A 119.6(10) . . ?
C01A C012 H012 120.2 . . ?
N008 C013 C00G 110.1(8) . . ?
N008 C013 H01A 109.6 . . ?
N008 C013 H01B 109.6 . . ?
C00G C013 H01A 109.6 . . ?
C00G C013 H01B 109.6 . . ?
H01A C013 H01B 108.1 . . ?
C00U C014 C011 119.6(10) . . ?
C00U C014 H014 120.2 . . ?
C011 C014 H014 120.2 . . ?
C00I C015 H015 119.7 . . ?
C00Q C015 C00I 120.6(10) . . ?
C00Q C015 H015 119.7 . . ?
C00U C016 H016 119.5 . . ?
C00Z C016 C00U 121.1(9) . . ?
C00Z C016 H016 119.5 . . ?
C00S C017 H017 120.3 . . ?
C01G C017 C00S 119.4(11) . . ?
C01G C017 H017 120.3 . . ?
C00L C018 H018 119.8 . . ?
C00L C018 C01B 120.5(10) . . ?
C01B C018 H018 119.8 . . ?
C00F C019 H019 120.3 . . ?
C00F C019 C01F 119.5(9) . . ?
C01F C019 H019 120.3 . . ?
C00H C01A H01H 120.0 . . ?
C012 C01A C00H 119.9(11) . . ?
C012 C01A H01H 120.0 . . ?
C018 C01B H01C 120.1 . . ?
C01D C01B C018 119.8(9) . . ?
C01D C01B H01C 120.1 . . ?
C00I C01C C00X 120.2(9) . . ?
C00I C01C H01I 119.9 . . ?
C00X C01C H01I 119.9 . . ?
C00N C01D H01D 119.8 . . ?
C01B C01D C00N 120.5(10) . . ?
C01B C01D H01D 119.8 . . ?
C00J C01E H01E 120.1 . . ?
C010 C01E C00J 119.7(9) . . ?
C010 C01E H01E 120.1 . . ?
C00J C01F C019 120.1(10) . . ?
C00J C01F H01F 119.9 . . ?
C019 C01F H01F 119.9 . . ?
C00W C01G H01G 120.4 . . ?
C017 C01G C00W 119.2(9) . . ?
C017 C01G H01G 120.4 . . ?

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
P005 C23 C00L C018 -177.5(8) . . . . ?
P005 C23 C00N C01D 177.6(7) . . . . ?
P005 C00W C01G C017 -176.4(9) . . . . ?
P005 C010 C01E C00J -177.7(7) . . . . ?
P006 C22 C00Q C015 -178.6(8) . . . . ?
P006 C22 C00X C01C 177.8(7) . . . . ?
P006 C00M C00T C20 -162.1(7) . . . . ?
P006 C00P C00R C00Y 172.7(7) . . . . ?
P006 C011 C014 C00U -178.9(7) . . . . ?
C23 P005 C00V C00D -170.8(7) . . . . ?
C23 P005 C00W C00K -104.5(9) . . . . ?
C23 P005 C00W C01G 72.4(9) . . . . ?
C23 P005 C010 C00F -113.1(8) . . . . ?
C23 P005 C010 C01E 61.1(9) . . . . ?
C23 C00L C018 C01B 0.5(15) . . . . ?
C23 C00N C01D C01B -1.0(15) . . . . ?
C22 P006 C00M C00T 71.8(8) . . . . ?
C22 P006 C00P C00H -157.4(7) . . . . ?
C22 P006 C00P C00R 26.4(9) . . . . ?
C22 P006 C011 C00O -123.6(8) . . . . ?
C22 P006 C011 C014 56.8(8) . . . . ?
C22 C00Q C015 C00I 1.3(15) . . . . ?
C22 C00X C01C C00I 0.1(14) . . . . ?
C21 C20 C00T C00M -163.4(8) . . . . ?
C00D C00G C013 N008 66.5(10) . . . . ?
C00E C00K C00W P005 174.7(7) . . . . ?
C00E C00K C00W C01G -2.0(16) . . . . ?
C00E C00S C017 C01G -2.8(18) . . . . ?
C00F C010 C01E C00J -3.4(14) . . . . ?
C00F C019 C01F C00J -0.7(15) . . . . ?
C00G C00D C00V P005 -165.1(7) . . . . ?
C00H C00P C00R C00Y -3.4(14) . . . . ?
C00K C00E C00S C017 1.3(17) . . . . ?
C00K C00W C01G C017 0.6(17) . . . . ?
C00L C23 C00N C01D 0.0(14) . . . . ?
C00L C018 C01B C01D -1.6(15) . . . . ?
C00M P006 C22 C00Q 177.9(7) . . . . ?
C00M P006 C22 C00X 0.5(9) . . . . ?
C00M P006 C00P C00H -35.1(9) . . . . ?
C00M P006 C00P C00R 148.7(7) . . . . ?
C00M P006 C011 C00O 118.9(8) . . . . ?
C00M P006 C011 C014 -60.7(9) . . . . ?
C00N C23 C00L C018 0.3(14) . . . . ?
C00O C00Z C016 C00U 0.9(15) . . . . ?
C00O C011 C014 C00U 1.6(15) . . . . ?
C00P P006 C22 C00Q -59.5(9) . . . . ?
C00P P006 C22 C00X 123.1(8) . . . . ?
C00P P006 C00M C00T -54.1(8) . . . . ?
C00P P006 C011 C00O 0.4(9) . . . . ?
C00P P006 C011 C014 -179.1(7) . . . . ?
C00P C00H C01A C012 -2.4(16) . . . . ?
C00P C00R C00Y C012 1.6(15) . . . . ?
C00Q C22 C00X C01C 0.4(14) . . . . ?
C00R C00Y C012 C01A -0.2(16) . . . . ?
C00S C00E C00K C00W 1.0(16) . . . . ?
C00S C017 C01G C00W 1.8(18) . . . . ?
C00T C20 C21 N007 66.4(10) . . . . ?
C00V P005 C23 C00L -59.6(8) . . . . ?
C00V P005 C23 C00N 122.7(8) . . . . ?
C00V P005 C00W C00K 135.4(9) . . . . ?
C00V P005 C00W C01G -47.7(9) . . . . ?
C00V P005 C010 C00F 5.1(9) . . . . ?
C00V P005 C010 C01E 179.3(7) . . . . ?
C00V C00D C00G C013 -161.1(9) . . . . ?
C00W P005 C23 C00L -179.4(7) . . . . ?
C00W P005 C23 C00N 2.8(9) . . . . ?
C00W P005 C00V C00D -50.7(9) . . . . ?
C00W P005 C010 C00F 127.0(8) . . . . ?
C00W P005 C010 C01E -58.8(9) . . . . ?
C00X C22 C00Q C015 -1.1(14) . . . . ?
C00Y C012 C01A C00H 0.5(16) . . . . ?
C00Z C00O C011 P006 -179.1(7) . . . . ?
C00Z C00O C011 C014 0.4(14) . . . . ?
C010 P005 C23 C00L 58.8(8) . . . . ?
C010 P005 C23 C00N -119.0(8) . . . . ?
C010 P005 C00V C00D 73.1(8) . . . . ?
C010 P005 C00W C00K 13.4(11) . . . . ?
C010 P005 C00W C01G -169.7(8) . . . . ?
C010 C00F C019 C01F 0.8(14) . . . . ?
C011 P006 C22 C00Q 60.2(8) . . . . ?
C011 P006 C22 C00X -117.2(8) . . . . ?
C011 P006 C00M C00T -171.7(7) . . . . ?
C011 P006 C00P C00H 83.3(8) . . . . ?
C011 P006 C00P C00R -92.9(8) . . . . ?
C011 C00O C00Z C016 -1.7(15) . . . . ?
C014 C00U C016 C00Z 1.1(15) . . . . ?
C015 C00I C01C C00X 0.1(15) . . . . ?
C016 C00U C014 C011 -2.4(15) . . . . ?
C018 C01B C01D C00N 1.8(14) . . . . ?
C019 C00F C010 P005 175.5(7) . . . . ?
C019 C00F C010 C01E 1.3(14) . . . . ?
C01A C00H C00P P006 -172.4(8) . . . . ?
C01A C00H C00P C00R 3.8(15) . . . . ?
C01C C00I C015 C00Q -0.8(15) . . . . ?
C01E C00J C01F C019 -1.5(15) . . . . ?
C01F C00J C01E C010 3.6(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.543
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_a24010901a0411_2_303_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2379304'
loop_
_audit_author_name
_audit_author_address
'Jinghua Chen'
;Sun yat sen University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C24 H30 N P'
_chemical_formula_sum            'C24 H30 Br4 Mn N P'
_chemical_formula_weight         738.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPMnBr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0431(5)
_cell_length_b                   11.9668(5)
_cell_length_c                   18.5423(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.809(4)
_cell_angle_gamma                90
_cell_volume                     2842.81(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    302.99(10)
_cell_measurement_theta_max      24.2890
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.912
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 106.00   1.00   20.00    --    0.27  38.00 -90.00   40
  2  ω    -39.00 -13.00   1.00   20.00    --    0.27  77.00 120.00   26
  3  ω    -72.00 -21.00   1.00   20.00    --    0.27  38.00 -90.00   51
  4  ω    -15.00  34.00   1.00   20.00    --  -29.51 -99.00 -30.00   49
  5  ω     84.00 125.00   1.00   20.00    --   30.06  77.00  30.00   41
  6  ω    110.00 136.00   1.00   20.00    --   30.06  77.00 150.00   26
  7  ω    -24.00   3.00   1.00   20.00    --   30.06  77.00-120.00   27
  8  ω    -77.00  91.00   1.00   20.00    --   30.06 -57.00  30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0354558000
_diffrn_orient_matrix_UB_12      -0.0028463000
_diffrn_orient_matrix_UB_13      -0.0246422000
_diffrn_orient_matrix_UB_21      -0.0019704000
_diffrn_orient_matrix_UB_22      -0.0592051000
_diffrn_orient_matrix_UB_23      0.0010125000
_diffrn_orient_matrix_UB_31      -0.0424814000
_diffrn_orient_matrix_UB_32      0.0003371000
_diffrn_orient_matrix_UB_33      -0.0301333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           69.88
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3783
_reflns_number_total             6269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D), C00D(H00E,H00F), C00K(H00M,H00N)
1.b Aromatic/amide H refined with riding coordinates:
 C00E(H00G), C00F(H00H), C00G(H00I), C00H(H00J), C00I(H00K), C00J(H00L),
 C00L(H00O), C00M(H00P), C00N(H00Q), C00O(H00R), C00P(H00S), C00Q(H00T),
 C00R(H00U), C00S(H00V), C00T(H00W)
1.c Idealised Me refined as rotating group:
 C00U(H00X,H00Y,H), C00V(H00Z,HA,HB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.85334(4) 0.20767(6) 0.28149(3) 0.05228(19) Uani 1 1 d . . . . .
Br02 Br 0.87784(5) 0.33467(6) 0.48560(3) 0.0649(2) Uani 1 1 d . . . . .
Br03 Br 0.80016(7) -0.00507(6) 0.43735(4) 0.0810(3) Uani 1 1 d . . . . .
Br04 Br 0.59396(5) 0.25268(8) 0.37045(4) 0.0846(3) Uani 1 1 d . . . . .
Mn1 Mn 0.78026(6) 0.19358(7) 0.39953(4) 0.0448(2) Uani 1 1 d . . . . .
P006 P 0.31922(10) 0.54831(13) 0.17986(7) 0.0368(3) Uani 1 1 d . . . . .
N007 N 0.6367(4) 0.1256(4) 0.1806(3) 0.0457(12) Uani 1 1 d . . . . .
C008 C 0.2954(4) 0.6789(4) 0.1333(2) 0.0333(12) Uani 1 1 d . . . . .
C009 C 0.4177(4) 0.4727(4) 0.1452(3) 0.0400(13) Uani 1 1 d . . . . .
H00A H 0.402434 0.475600 0.091956 0.048 Uiso 1 1 calc R U . . .
H00B H 0.484486 0.509112 0.161584 0.048 Uiso 1 1 calc R U . . .
C00A C 0.5313(4) 0.1750(4) 0.1764(3) 0.0430(14) Uani 1 1 d . . . . .
H00C H 0.509091 0.163653 0.222895 0.052 Uiso 1 1 calc R U . . .
H00D H 0.482363 0.136332 0.138791 0.052 Uiso 1 1 calc R U . . .
C00B C 0.1987(4) 0.4717(4) 0.1652(3) 0.0373(13) Uani 1 1 d . . . . .
C00C C 0.3622(4) 0.5738(4) 0.2764(2) 0.0354(12) Uani 1 1 d . . . . .
C00D C 0.5280(4) 0.2981(4) 0.1591(3) 0.0443(14) Uani 1 1 d . . . . .
H00E H 0.536513 0.308812 0.108669 0.053 Uiso 1 1 calc R U . . .
H00F H 0.585601 0.335192 0.190781 0.053 Uiso 1 1 calc R U . . .
C00E C 0.1971(4) 0.7276(5) 0.1223(3) 0.0435(14) Uani 1 1 d . . . . .
H00G H 0.142191 0.691193 0.137936 0.052 Uiso 1 1 calc R U . . .
C00F C 0.4598(4) 0.5428(5) 0.3134(3) 0.0442(14) Uani 1 1 d . . . . .
H00H H 0.505840 0.506682 0.288409 0.053 Uiso 1 1 calc R U . . .
C00G C 0.3758(4) 0.7353(5) 0.1093(3) 0.0459(15) Uani 1 1 d . . . . .
H00I H 0.441814 0.703213 0.115453 0.055 Uiso 1 1 calc R U . . .
C00H C 0.2605(5) 0.8847(5) 0.0655(3) 0.0509(15) Uani 1 1 d . . . . .
H00J H 0.248269 0.953704 0.042368 0.061 Uiso 1 1 calc R U . . .
C00I C 0.1574(4) 0.4272(4) 0.2220(3) 0.0439(14) Uani 1 1 d . . . . .
H00K H 0.194440 0.432310 0.269849 0.053 Uiso 1 1 calc R U . . .
C00J C 0.2960(4) 0.6300(5) 0.3148(3) 0.0479(14) Uani 1 1 d . . . . .
H00L H 0.230417 0.652855 0.290379 0.057 Uiso 1 1 calc R U . . .
C00K C 0.4265(4) 0.3503(5) 0.1696(3) 0.0467(14) Uani 1 1 d . . . . .
H00M H 0.421261 0.345734 0.220974 0.056 Uiso 1 1 calc R U . . .
H00N H 0.368795 0.308402 0.141527 0.056 Uiso 1 1 calc R U . . .
C00L C 0.0614(4) 0.3751(5) 0.2082(3) 0.0549(16) Uani 1 1 d . . . . .
H00O H 0.034299 0.344531 0.246760 0.066 Uiso 1 1 calc R U . . .
C00M C 0.1810(5) 0.8299(5) 0.0882(3) 0.0519(15) Uani 1 1 d . . . . .
H00P H 0.114867 0.861968 0.080596 0.062 Uiso 1 1 calc R U . . .
C00N C 0.1444(4) 0.4611(5) 0.0935(3) 0.0499(15) Uani 1 1 d . . . . .
H00Q H 0.172398 0.488844 0.054559 0.060 Uiso 1 1 calc R U . . .
C00O C 0.4894(5) 0.5651(5) 0.3873(3) 0.0545(16) Uani 1 1 d . . . . .
H00R H 0.554957 0.543060 0.412077 0.065 Uiso 1 1 calc R U . . .
C00P C 0.3584(5) 0.8390(5) 0.0763(3) 0.0528(16) Uani 1 1 d . . . . .
H00S H 0.412901 0.877523 0.061593 0.063 Uiso 1 1 calc R U . . .
C00Q C 0.3267(5) 0.6521(5) 0.3887(3) 0.0555(16) Uani 1 1 d . . . . .
H00T H 0.281798 0.689304 0.414054 0.067 Uiso 1 1 calc R U . . .
C00R C 0.0061(4) 0.3682(5) 0.1380(4) 0.0589(17) Uani 1 1 d . . . . .
H00U H -0.060064 0.336137 0.128958 0.071 Uiso 1 1 calc R U . . .
C00S C 0.4234(6) 0.6193(5) 0.4246(3) 0.0601(17) Uani 1 1 d . . . . .
H00V H 0.444094 0.633847 0.474478 0.072 Uiso 1 1 calc R U . . .
C00T C 0.0487(5) 0.4089(5) 0.0809(3) 0.0582(17) Uani 1 1 d . . . . .
H00W H 0.012256 0.401154 0.033049 0.070 Uiso 1 1 calc R U . . .
C00U C 0.6417(5) 0.0084(5) 0.2084(4) 0.070(2) Uani 1 1 d . . . . .
H00X H 0.624828 0.007214 0.256584 0.105 Uiso 1 1 calc R U . . .
H00Y H 0.710805 -0.020559 0.210500 0.105 Uiso 1 1 calc R U . . .
H H 0.592550 -0.036860 0.175896 0.105 Uiso 1 1 calc R U . . .
C00V C 0.6745(5) 0.1329(6) 0.1100(3) 0.073(2) Uani 1 1 d . . . . .
H00Z H 0.629070 0.090587 0.073175 0.109 Uiso 1 1 calc R U . . .
HA H 0.743962 0.103181 0.116263 0.109 Uiso 1 1 calc R U . . .
HB H 0.674844 0.209612 0.094929 0.109 Uiso 1 1 calc R U . . .
H007 H 0.684(4) 0.164(4) 0.210(2) 0.037(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Mn1 2.5515(10) . ?
Br02 Mn1 2.5011(10) . ?
Br03 Mn1 2.4784(11) . ?
Br04 Mn1 2.4908(10) . ?
P006 C008 1.784(5) . ?
P006 C009 1.787(5) . ?
P006 C00B 1.796(5) . ?
P006 C00C 1.799(5) . ?
N007 C00A 1.485(6) . ?
N007 C00U 1.491(7) . ?
N007 C00V 1.485(7) . ?
N007 H007 0.88(5) . ?
C008 C00E 1.389(7) . ?
C008 C00G 1.389(7) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00K 1.532(7) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00A C00D 1.506(7) . ?
C00B C00I 1.376(6) . ?
C00B C00N 1.390(7) . ?
C00C C00F 1.379(7) . ?
C00C C00J 1.392(7) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00D C00K 1.509(7) . ?
C00E H00G 0.9300 . ?
C00E C00M 1.376(7) . ?
C00F H00H 0.9300 . ?
C00F C00O 1.379(7) . ?
C00G H00I 0.9300 . ?
C00G C00P 1.383(7) . ?
C00H H00J 0.9300 . ?
C00H C00M 1.359(7) . ?
C00H C00P 1.369(8) . ?
C00I H00K 0.9300 . ?
C00I C00L 1.379(7) . ?
C00J H00L 0.9300 . ?
C00J C00Q 1.380(7) . ?
C00K H00M 0.9700 . ?
C00K H00N 0.9700 . ?
C00L H00O 0.9300 . ?
C00L C00R 1.367(7) . ?
C00M H00P 0.9300 . ?
C00N H00Q 0.9300 . ?
C00N C00T 1.376(7) . ?
C00O H00R 0.9300 . ?
C00O C00S 1.364(8) . ?
C00P H00S 0.9300 . ?
C00Q H00T 0.9300 . ?
C00Q C00S 1.369(8) . ?
C00R H00U 0.9300 . ?
C00R C00T 1.374(8) . ?
C00S H00V 0.9300 . ?
C00T H00W 0.9300 . ?
C00U H00X 0.9600 . ?
C00U H00Y 0.9600 . ?
C00U H 0.9600 . ?
C00V H00Z 0.9600 . ?
C00V HA 0.9600 . ?
C00V HB 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br02 Mn1 Br01 105.99(4) . . ?
Br03 Mn1 Br01 105.66(4) . . ?
Br03 Mn1 Br02 116.95(4) . . ?
Br03 Mn1 Br04 112.32(4) . . ?
Br04 Mn1 Br01 107.56(4) . . ?
Br04 Mn1 Br02 107.79(4) . . ?
C008 P006 C009 109.9(2) . . ?
C008 P006 C00B 107.8(2) . . ?
C008 P006 C00C 109.1(2) . . ?
C009 P006 C00B 110.8(2) . . ?
C009 P006 C00C 109.4(2) . . ?
C00B P006 C00C 109.7(2) . . ?
C00A N007 C00U 111.9(5) . . ?
C00A N007 H007 111(3) . . ?
C00U N007 H007 108(3) . . ?
C00V N007 C00A 112.8(4) . . ?
C00V N007 C00U 111.1(5) . . ?
C00V N007 H007 101(3) . . ?
C00E C008 P006 120.8(4) . . ?
C00E C008 C00G 118.7(5) . . ?
C00G C008 P006 120.5(4) . . ?
P006 C009 H00A 108.9 . . ?
P006 C009 H00B 108.9 . . ?
H00A C009 H00B 107.7 . . ?
C00K C009 P006 113.4(4) . . ?
C00K C009 H00A 108.9 . . ?
C00K C009 H00B 108.9 . . ?
N007 C00A H00C 109.0 . . ?
N007 C00A H00D 109.0 . . ?
N007 C00A C00D 112.9(4) . . ?
H00C C00A H00D 107.8 . . ?
C00D C00A H00C 109.0 . . ?
C00D C00A H00D 109.0 . . ?
C00I C00B P006 122.6(4) . . ?
C00I C00B C00N 119.6(5) . . ?
C00N C00B P006 117.8(4) . . ?
C00F C00C P006 122.4(4) . . ?
C00F C00C C00J 118.7(5) . . ?
C00J C00C P006 118.9(4) . . ?
C00A C00D H00E 109.3 . . ?
C00A C00D H00F 109.3 . . ?
C00A C00D C00K 111.6(4) . . ?
H00E C00D H00F 108.0 . . ?
C00K C00D H00E 109.3 . . ?
C00K C00D H00F 109.3 . . ?
C008 C00E H00G 120.0 . . ?
C00M C00E C008 119.9(5) . . ?
C00M C00E H00G 120.0 . . ?
C00C C00F H00H 120.0 . . ?
C00C C00F C00O 120.1(5) . . ?
C00O C00F H00H 120.0 . . ?
C008 C00G H00I 119.8 . . ?
C00P C00G C008 120.4(5) . . ?
C00P C00G H00I 119.8 . . ?
C00M C00H H00J 119.8 . . ?
C00M C00H C00P 120.5(6) . . ?
C00P C00H H00J 119.8 . . ?
C00B C00I H00K 119.8 . . ?
C00B C00I C00L 120.4(5) . . ?
C00L C00I H00K 119.8 . . ?
C00C C00J H00L 119.7 . . ?
C00Q C00J C00C 120.5(5) . . ?
C00Q C00J H00L 119.7 . . ?
C009 C00K H00M 109.2 . . ?
C009 C00K H00N 109.2 . . ?
C00D C00K C009 112.1(4) . . ?
C00D C00K H00M 109.2 . . ?
C00D C00K H00N 109.2 . . ?
H00M C00K H00N 107.9 . . ?
C00I C00L H00O 119.9 . . ?
C00R C00L C00I 120.2(5) . . ?
C00R C00L H00O 119.9 . . ?
C00E C00M H00P 119.6 . . ?
C00H C00M C00E 120.8(5) . . ?
C00H C00M H00P 119.6 . . ?
C00B C00N H00Q 120.4 . . ?
C00T C00N C00B 119.1(5) . . ?
C00T C00N H00Q 120.4 . . ?
C00F C00O H00R 119.6 . . ?
C00S C00O C00F 120.7(6) . . ?
C00S C00O H00R 119.6 . . ?
C00G C00P H00S 120.2 . . ?
C00H C00P C00G 119.6(6) . . ?
C00H C00P H00S 120.2 . . ?
C00J C00Q H00T 120.1 . . ?
C00S C00Q C00J 119.8(6) . . ?
C00S C00Q H00T 120.1 . . ?
C00L C00R H00U 120.2 . . ?
C00L C00R C00T 119.6(6) . . ?
C00T C00R H00U 120.2 . . ?
C00O C00S C00Q 120.1(6) . . ?
C00O C00S H00V 120.0 . . ?
C00Q C00S H00V 120.0 . . ?
C00N C00T H00W 119.5 . . ?
C00R C00T C00N 121.1(6) . . ?
C00R C00T H00W 119.5 . . ?
N007 C00U H00X 109.5 . . ?
N007 C00U H00Y 109.5 . . ?
N007 C00U H 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
H00X C00U H 109.5 . . ?
H00Y C00U H 109.5 . . ?
N007 C00V H00Z 109.5 . . ?
N007 C00V HA 109.5 . . ?
N007 C00V HB 109.5 . . ?
H00Z C00V HA 109.5 . . ?
H00Z C00V HB 109.5 . . ?
HA C00V HB 109.5 . . ?

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
P006 C008 C00E C00M 178.1(4) . . . . ?
P006 C008 C00G C00P -176.9(4) . . . . ?
P006 C009 C00K C00D -163.2(4) . . . . ?
P006 C00B C00I C00L 175.9(4) . . . . ?
P006 C00B C00N C00T -176.0(4) . . . . ?
P006 C00C C00F C00O 179.4(4) . . . . ?
P006 C00C C00J C00Q -179.3(4) . . . . ?
N007 C00A C00D C00K -169.0(4) . . . . ?
C008 P006 C009 C00K -167.4(4) . . . . ?
C008 P006 C00B C00I -127.4(5) . . . . ?
C008 P006 C00B C00N 50.4(5) . . . . ?
C008 P006 C00C C00F -117.0(5) . . . . ?
C008 P006 C00C C00J 60.9(5) . . . . ?
C008 C00E C00M C00H -0.5(8) . . . . ?
C008 C00G C00P C00H -1.8(8) . . . . ?
C009 P006 C008 C00E 148.9(4) . . . . ?
C009 P006 C008 C00G -33.0(5) . . . . ?
C009 P006 C00B C00I 112.3(5) . . . . ?
C009 P006 C00B C00N -69.9(5) . . . . ?
C009 P006 C00C C00F 3.3(5) . . . . ?
C009 P006 C00C C00J -178.8(4) . . . . ?
C00A C00D C00K C009 -174.5(5) . . . . ?
C00B P006 C008 C00E 28.0(5) . . . . ?
C00B P006 C008 C00G -153.9(4) . . . . ?
C00B P006 C009 C00K -48.4(4) . . . . ?
C00B P006 C00C C00F 125.1(5) . . . . ?
C00B P006 C00C C00J -57.0(5) . . . . ?
C00B C00I C00L C00R -0.6(9) . . . . ?
C00B C00N C00T C00R 0.5(9) . . . . ?
C00C P006 C008 C00E -91.1(4) . . . . ?
C00C P006 C008 C00G 87.0(4) . . . . ?
C00C P006 C009 C00K 72.8(4) . . . . ?
C00C P006 C00B C00I -8.7(5) . . . . ?
C00C P006 C00B C00N 169.1(4) . . . . ?
C00C C00F C00O C00S -0.9(9) . . . . ?
C00C C00J C00Q C00S 0.4(9) . . . . ?
C00E C008 C00G C00P 1.2(8) . . . . ?
C00F C00C C00J C00Q -1.3(8) . . . . ?
C00F C00O C00S C00Q 0.0(9) . . . . ?
C00G C008 C00E C00M 0.0(8) . . . . ?
C00I C00B C00N C00T 1.9(8) . . . . ?
C00I C00L C00R C00T 3.0(9) . . . . ?
C00J C00C C00F C00O 1.5(8) . . . . ?
C00J C00Q C00S C00O 0.3(9) . . . . ?
C00L C00R C00T C00N -2.9(9) . . . . ?
C00M C00H C00P C00G 1.3(9) . . . . ?
C00N C00B C00I C00L -1.8(8) . . . . ?
C00P C00H C00M C00E -0.2(9) . . . . ?
C00U N007 C00A C00D 171.6(5) . . . . ?
C00V N007 C00A C00D -62.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.010
_oxdiff_exptl_absorpt_empirical_full_min 0.572
####################################################################### 
# 
# 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_a24010901a0411_4_473_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2379306'
loop_
_audit_author_name
_audit_author_address
'Jinghua Chen'
;Sun yat sen University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C24 H30 N P'
_chemical_formula_sum            'C24 H30 Br4 Mn N P'
_chemical_formula_weight         738.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0107(6)
_cell_length_b                   12.3135(7)
_cell_length_c                   18.7294(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.032(4)
_cell_angle_gamma                90
_cell_volume                     2945.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    472.99(10)
_cell_measurement_theta_max      19.7490
_cell_measurement_theta_min      2.9500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      473.15
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 106.00   1.00   25.00    --    0.27  38.00 -90.00   40
  2  ω    -39.00 -13.00   1.00   25.00    --    0.27  77.00 120.00   26
  3  ω    -72.00 -21.00   1.00   25.00    --    0.27  38.00 -90.00   51
  4  ω    -15.00  34.00   1.00   25.00    --  -29.51 -99.00 -30.00   49
  5  ω     84.00 125.00   1.00   25.00    --   30.06  77.00  30.00   41
  6  ω    110.00 136.00   1.00   25.00    --   30.06  77.00 150.00   26
  7  ω    -24.00   3.00   1.00   25.00    --   30.06  77.00-120.00   27
  8  ω    -77.00  91.00   1.00   25.00    --   30.06 -57.00  30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2191
_reflns_number_total             5210
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.2002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N007-H007
 0.83 with sigma of 0.01
2.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00C), C00C(H00D,H00G), C00D(H00I,H00J), C00J(H00V,H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00N(H00N), C00Q(H00Q), C00R(H00R), C00F(H00F), C00B(H00B),
 C00P(H00P), C00M(H00M), C00L(H00L), C00H(H00H), C00I(H00K), C00O(H00O),
 C00T(H00T), C00S(H00S), C00K(H00U)
2.c Fitted hexagon refined as free rotating group:
 C2(C00E,C00N,C00Q,C00R,C00F), C1(C00B,C00P,C00M,C00L,C00H), C00G(C00I,C00O,
 C00T,C00S,C00K)
2.d Idealised Me refined as rotating group:
 C00U(H00X,H00Y,H), C00V(H00Z,HA,HB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.15145(8) 0.22590(10) 0.71967(5) 0.1072(5) Uani 1 1 d . . . . .
Br02 Br 0.12940(10) 0.34622(12) 0.51624(6) 0.1292(5) Uani 1 1 d . . . . .
Mn03 Mn 0.22165(11) 0.20746(13) 0.60257(7) 0.0859(5) Uani 1 1 d . . . . .
Br04 Br 0.41025(10) 0.25316(15) 0.63073(7) 0.1565(7) Uani 1 1 d . . . . .
Br5 Br 0.19063(14) 0.01601(12) 0.56399(7) 0.1588(7) Uani 1 1 d . . . . .
P006 P 0.67937(18) 0.5496(2) 0.82119(12) 0.0736(7) Uani 1 1 d . . . . .
N007 N 0.3666(7) 0.1368(9) 0.8220(5) 0.095(2) Uani 1 1 d D . . . .
C2 C 0.7986(4) 0.4756(5) 0.8379(4) 0.072(2) Uani 1 1 d G . . . .
C00E C 0.8413(6) 0.4344(6) 0.7809(3) 0.097(3) Uani 1 1 d G . . . .
H00E H 0.805606 0.442395 0.733203 0.116 Uiso 1 1 calc R U . . .
C00N C 0.9372(6) 0.3812(6) 0.7952(5) 0.112(4) Uani 1 1 d G . . . .
H00N H 0.965785 0.353588 0.757110 0.134 Uiso 1 1 calc R U . . .
C00Q C 0.9905(4) 0.3692(5) 0.8666(6) 0.114(4) Uani 1 1 d G . . . .
H00Q H 1.054753 0.333621 0.876134 0.137 Uiso 1 1 calc R U . . .
C00R C 0.9479(6) 0.4105(6) 0.9235(4) 0.117(4) Uani 1 1 d G . . . .
H00R H 0.983544 0.402461 0.971252 0.140 Uiso 1 1 calc R U . . .
C00F C 0.8519(6) 0.4637(6) 0.9092(3) 0.095(3) Uani 1 1 d G . . . .
H00F H 0.823366 0.491269 0.947347 0.114 Uiso 1 1 calc R U . . .
C1 C 0.7029(6) 0.6766(4) 0.8666(3) 0.068(2) Uani 1 1 d G . . . .
C00B C 0.6206(4) 0.7313(7) 0.8884(3) 0.098(3) Uani 1 1 d G . . . .
H00B H 0.554402 0.699870 0.881229 0.117 Uiso 1 1 calc R U . . .
C00P C 0.6372(7) 0.8330(7) 0.9208(3) 0.115(4) Uani 1 1 d G . . . .
H00P H 0.582131 0.869565 0.935307 0.138 Uiso 1 1 calc R U . . .
C00M C 0.7361(8) 0.8800(4) 0.9314(3) 0.103(3) Uani 1 1 d G . . . .
H00M H 0.747202 0.947995 0.953109 0.123 Uiso 1 1 calc R U . . .
C00L C 0.8184(6) 0.8253(6) 0.9097(4) 0.104(3) Uani 1 1 d G . . . .
H00L H 0.884546 0.856729 0.916833 0.125 Uiso 1 1 calc R U . . .
C00H C 0.8018(5) 0.7236(6) 0.8773(4) 0.093(3) Uani 1 1 d G . . . .
H00H H 0.856820 0.687033 0.862755 0.112 Uiso 1 1 calc R U . . .
C00A C 0.5796(7) 0.4773(8) 0.8542(5) 0.084(3) Uani 1 1 d . . . . .
H00A H 0.592570 0.482987 0.906804 0.101 Uiso 1 1 calc R U . . .
H00C H 0.512770 0.511813 0.835637 0.101 Uiso 1 1 calc R U . . .
C00C C 0.4719(7) 0.3061(8) 0.8442(5) 0.092(3) Uani 1 1 d . . . . .
H00D H 0.464265 0.316071 0.894290 0.110 Uiso 1 1 calc R U . . .
H00G H 0.413279 0.341620 0.813109 0.110 Uiso 1 1 calc R U . . .
C00D C 0.4702(7) 0.1891(8) 0.8271(5) 0.087(3) Uani 1 1 d . . . . .
H00I H 0.520165 0.152399 0.864420 0.105 Uiso 1 1 calc R U . . .
H00J H 0.493249 0.179321 0.781246 0.105 Uiso 1 1 calc R U . . .
C00G C 0.6390(6) 0.5748(5) 0.7259(3) 0.077(3) Uani 1 1 d G . . . .
C00I C 0.5415(5) 0.5404(5) 0.6889(4) 0.096(3) Uani 1 1 d G . . . .
H00K H 0.496686 0.503369 0.713587 0.116 Uiso 1 1 calc R U . . .
C00O C 0.5110(5) 0.5613(6) 0.6149(4) 0.121(4) Uani 1 1 d G . . . .
H00O H 0.445763 0.538287 0.590152 0.145 Uiso 1 1 calc R U . . .
C00T C 0.5779(8) 0.6166(6) 0.5780(3) 0.129(5) Uani 1 1 d G . . . .
H00T H 0.557532 0.630616 0.528515 0.155 Uiso 1 1 calc R U . . .
C00S C 0.6754(7) 0.6510(5) 0.6150(5) 0.106(3) Uani 1 1 d G . . . .
H00S H 0.720224 0.688028 0.590313 0.127 Uiso 1 1 calc R U . . .
C00K C 0.7059(5) 0.6301(5) 0.6890(4) 0.096(3) Uani 1 1 d G . . . .
H00U H 0.771149 0.653111 0.713749 0.115 Uiso 1 1 calc R U . . .
C00J C 0.5717(7) 0.3570(8) 0.8332(5) 0.091(3) Uani 1 1 d . . . . .
H00V H 0.577192 0.349747 0.782483 0.109 Uiso 1 1 calc R U . . .
H00W H 0.630087 0.318191 0.862131 0.109 Uiso 1 1 calc R U . . .
C00U C 0.3615(10) 0.0251(10) 0.7935(7) 0.149(5) Uani 1 1 d . . . . .
H00X H 0.381721 0.024763 0.746803 0.223 Uiso 1 1 calc R U . . .
H00Y H 0.291271 -0.001854 0.788597 0.223 Uiso 1 1 calc R U . . .
H H 0.408224 -0.020420 0.826463 0.223 Uiso 1 1 calc R U . . .
C00V C 0.3269(9) 0.1439(11) 0.8913(6) 0.148(5) Uani 1 1 d . . . . .
H00Z H 0.375284 0.108691 0.929380 0.221 Uiso 1 1 calc R U . . .
HA H 0.259887 0.108876 0.885490 0.221 Uiso 1 1 calc R U . . .
HB H 0.319869 0.218848 0.903755 0.221 Uiso 1 1 calc R U . . .
H007 H 0.327(5) 0.179(5) 0.796(4) 0.08(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Mn03 2.5422(16) . ?
Br02 Mn03 2.4963(18) . ?
Mn03 Br04 2.4741(18) . ?
Mn03 Br5 2.476(2) . ?
P006 C2 1.774(6) . ?
P006 C1 1.779(6) . ?
P006 C00A 1.779(8) . ?
P006 C00G 1.788(5) . ?
N007 C00D 1.481(11) . ?
N007 C00U 1.472(13) . ?
N007 C00V 1.489(12) . ?
N007 H007 0.829(10) . ?
C2 C00E 1.3900 . ?
C2 C00F 1.3900 . ?
C00E H00E 0.9300 . ?
C00E C00N 1.3900 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.3900 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.3900 . ?
C00R H00R 0.9300 . ?
C00R C00F 1.3900 . ?
C00F H00F 0.9300 . ?
C1 C00B 1.3900 . ?
C1 C00H 1.3900 . ?
C00B H00B 0.9300 . ?
C00B C00P 1.3900 . ?
C00P H00P 0.9300 . ?
C00P C00M 1.3900 . ?
C00M H00M 0.9300 . ?
C00M C00L 1.3900 . ?
C00L H00L 0.9300 . ?
C00L C00H 1.3900 . ?
C00H H00H 0.9300 . ?
C00A H00A 0.9700 . ?
C00A H00C 0.9700 . ?
C00A C00J 1.532(11) . ?
C00C H00D 0.9700 . ?
C00C H00G 0.9700 . ?
C00C C00D 1.475(12) . ?
C00C C00J 1.491(11) . ?
C00D H00I 0.9700 . ?
C00D H00J 0.9700 . ?
C00G C00I 1.3900 . ?
C00G C00K 1.3900 . ?
C00I H00K 0.9300 . ?
C00I C00O 1.3900 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.3900 . ?
C00T H00T 0.9300 . ?
C00T C00S 1.3900 . ?
C00S H00S 0.9300 . ?
C00S C00K 1.3900 . ?
C00K H00U 0.9300 . ?
C00J H00V 0.9700 . ?
C00J H00W 0.9700 . ?
C00U H00X 0.9600 . ?
C00U H00Y 0.9600 . ?
C00U H 0.9600 . ?
C00V H00Z 0.9600 . ?
C00V HA 0.9600 . ?
C00V HB 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br02 Mn03 Br01 106.86(7) . . ?
Br04 Mn03 Br01 107.53(6) . . ?
Br04 Mn03 Br02 108.46(7) . . ?
Br04 Mn03 Br5 112.23(8) . . ?
Br5 Mn03 Br01 105.75(7) . . ?
Br5 Mn03 Br02 115.55(7) . . ?
C2 P006 C1 107.6(3) . . ?
C2 P006 C00A 110.7(4) . . ?
C2 P006 C00G 110.2(3) . . ?
C1 P006 C00A 110.1(4) . . ?
C1 P006 C00G 108.4(3) . . ?
C00A P006 C00G 109.8(4) . . ?
C00D N007 C00V 112.4(8) . . ?
C00D N007 H007 103(6) . . ?
C00U N007 C00D 114.0(9) . . ?
C00U N007 C00V 111.9(10) . . ?
C00U N007 H007 113(6) . . ?
C00V N007 H007 101(6) . . ?
C00E C2 P006 121.1(5) . . ?
C00E C2 C00F 120.0 . . ?
C00F C2 P006 118.9(5) . . ?
C2 C00E H00E 120.0 . . ?
C00N C00E C2 120.0 . . ?
C00N C00E H00E 120.0 . . ?
C00E C00N H00N 120.0 . . ?
C00Q C00N C00E 120.0 . . ?
C00Q C00N H00N 120.0 . . ?
C00N C00Q H00Q 120.0 . . ?
C00N C00Q C00R 120.0 . . ?
C00R C00Q H00Q 120.0 . . ?
C00Q C00R H00R 120.0 . . ?
C00F C00R C00Q 120.0 . . ?
C00F C00R H00R 120.0 . . ?
C2 C00F H00F 120.0 . . ?
C00R C00F C2 120.0 . . ?
C00R C00F H00F 120.0 . . ?
C00B C1 P006 119.6(5) . . ?
C00B C1 C00H 120.0 . . ?
C00H C1 P006 120.3(5) . . ?
C1 C00B H00B 120.0 . . ?
C1 C00B C00P 120.0 . . ?
C00P C00B H00B 120.0 . . ?
C00B C00P H00P 120.0 . . ?
C00M C00P C00B 120.0 . . ?
C00M C00P H00P 120.0 . . ?
C00P C00M H00M 120.0 . . ?
C00L C00M C00P 120.0 . . ?
C00L C00M H00M 120.0 . . ?
C00M C00L H00L 120.0 . . ?
C00M C00L C00H 120.0 . . ?
C00H C00L H00L 120.0 . . ?
C1 C00H H00H 120.0 . . ?
C00L C00H C1 120.0 . . ?
C00L C00H H00H 120.0 . . ?
P006 C00A H00A 108.7 . . ?
P006 C00A H00C 108.7 . . ?
H00A C00A H00C 107.6 . . ?
C00J C00A P006 114.3(7) . . ?
C00J C00A H00A 108.7 . . ?
C00J C00A H00C 108.7 . . ?
H00D C00C H00G 108.0 . . ?
C00D C00C H00D 109.5 . . ?
C00D C00C H00G 109.5 . . ?
C00D C00C C00J 110.9(8) . . ?
C00J C00C H00D 109.5 . . ?
C00J C00C H00G 109.5 . . ?
N007 C00D H00I 108.6 . . ?
N007 C00D H00J 108.6 . . ?
C00C C00D N007 114.5(9) . . ?
C00C C00D H00I 108.6 . . ?
C00C C00D H00J 108.6 . . ?
H00I C00D H00J 107.6 . . ?
C00I C00G P006 120.7(5) . . ?
C00I C00G C00K 120.0 . . ?
C00K C00G P006 119.3(5) . . ?
C00G C00I H00K 120.0 . . ?
C00G C00I C00O 120.0 . . ?
C00O C00I H00K 120.0 . . ?
C00I C00O H00O 120.0 . . ?
C00T C00O C00I 120.0 . . ?
C00T C00O H00O 120.0 . . ?
C00O C00T H00T 120.0 . . ?
C00O C00T C00S 120.0 . . ?
C00S C00T H00T 120.0 . . ?
C00T C00S H00S 120.0 . . ?
C00T C00S C00K 120.0 . . ?
C00K C00S H00S 120.0 . . ?
C00G C00K H00U 120.0 . . ?
C00S C00K C00G 120.0 . . ?
C00S C00K H00U 120.0 . . ?
C00A C00J H00V 109.0 . . ?
C00A C00J H00W 109.0 . . ?
C00C C00J C00A 112.8(8) . . ?
C00C C00J H00V 109.0 . . ?
C00C C00J H00W 109.0 . . ?
H00V C00J H00W 107.8 . . ?
N007 C00U H00X 109.5 . . ?
N007 C00U H00Y 109.5 . . ?
N007 C00U H 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
H00X C00U H 109.5 . . ?
H00Y C00U H 109.5 . . ?
N007 C00V H00Z 109.5 . . ?
N007 C00V HA 109.5 . . ?
N007 C00V HB 109.5 . . ?
H00Z C00V HA 109.5 . . ?
H00Z C00V HB 109.5 . . ?
HA C00V HB 109.5 . . ?

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
P006 C2 C00E C00N 177.0(5) . . . . ?
P006 C2 C00F C00R -177.0(5) . . . . ?
P006 C1 C00B C00P -176.9(4) . . . . ?
P006 C1 C00H C00L 176.9(4) . . . . ?
P006 C00A C00J C00C -164.9(6) . . . . ?
P006 C00G C00I C00O 179.5(5) . . . . ?
P006 C00G C00K C00S -179.5(5) . . . . ?
C2 P006 C1 C00B -153.9(4) . . . . ?
C2 P006 C1 C00H 29.2(4) . . . . ?
C2 P006 C00A C00J -46.8(8) . . . . ?
C2 P006 C00G C00I 122.9(4) . . . . ?
C2 P006 C00G C00K -57.5(4) . . . . ?
C2 C00E C00N C00Q 0.0 . . . . ?
C00E C2 C00F C00R 0.0 . . . . ?
C00E C00N C00Q C00R 0.0 . . . . ?
C00N C00Q C00R C00F 0.0 . . . . ?
C00Q C00R C00F C2 0.0 . . . . ?
C00F C2 C00E C00N 0.0 . . . . ?
C1 P006 C2 C00E -125.6(4) . . . . ?
C1 P006 C2 C00F 51.4(4) . . . . ?
C1 P006 C00A C00J -165.6(6) . . . . ?
C1 P006 C00G C00I -119.5(4) . . . . ?
C1 P006 C00G C00K 60.0(5) . . . . ?
C1 C00B C00P C00M 0.0 . . . . ?
C00B C1 C00H C00L 0.0 . . . . ?
C00B C00P C00M C00L 0.0 . . . . ?
C00P C00M C00L C00H 0.0 . . . . ?
C00M C00L C00H C1 0.0 . . . . ?
C00H C1 C00B C00P 0.0 . . . . ?
C00A P006 C2 C00E 114.1(5) . . . . ?
C00A P006 C2 C00F -68.9(5) . . . . ?
C00A P006 C1 C00B -33.1(5) . . . . ?
C00A P006 C1 C00H 149.9(4) . . . . ?
C00A P006 C00G C00I 0.8(5) . . . . ?
C00A P006 C00G C00K -179.7(4) . . . . ?
C00D C00C C00J C00A -176.9(8) . . . . ?
C00G P006 C2 C00E -7.6(5) . . . . ?
C00G P006 C2 C00F 169.4(4) . . . . ?
C00G P006 C1 C00B 87.0(4) . . . . ?
C00G P006 C1 C00H -89.9(4) . . . . ?
C00G P006 C00A C00J 75.1(7) . . . . ?
C00G C00I C00O C00T 0.0 . . . . ?
C00I C00G C00K C00S 0.0 . . . . ?
C00I C00O C00T C00S 0.0 . . . . ?
C00O C00T C00S C00K 0.0 . . . . ?
C00T C00S C00K C00G 0.0 . . . . ?
C00K C00G C00I C00O 0.0 . . . . ?
C00J C00C C00D N007 -168.2(8) . . . . ?
C00U N007 C00D C00C 170.6(9) . . . . ?
C00V N007 C00D C00C -60.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_a24010901a0411_5_303_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2379307'
loop_
_audit_author_name
_audit_author_address
'Jinghua Chen'
;Sun yat sen University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C24 H30 N P'
_chemical_formula_sum            'C24 H29 Br4 Mn N P'
_chemical_formula_weight         737.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0405(5)
_cell_length_b                   11.9672(5)
_cell_length_c                   18.5389(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.787(4)
_cell_angle_gamma                90
_cell_volume                     2842.03(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    302.99(10)
_cell_measurement_theta_max      24.3640
_cell_measurement_theta_min      3.4150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      303.15
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 106.00   1.00   20.00    --    0.27  38.00 -90.00   40
  2  ω    -39.00 -13.00   1.00   20.00    --    0.27  77.00 120.00   26
  3  ω    -72.00 -21.00   1.00   20.00    --    0.27  38.00 -90.00   51
  4  ω    -15.00  34.00   1.00   20.00    --  -29.51 -99.00 -30.00   49
  5  ω     84.00 125.00   1.00   20.00    --   30.06  77.00  30.00   41
  6  ω    110.00 136.00   1.00   20.00    --   30.06  77.00 150.00   26
  7  ω    -24.00   3.00   1.00   20.00    --   30.06  77.00-120.00   27
  8  ω    -77.00  91.00   1.00   20.00    --   30.06 -57.00  30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3574
_reflns_number_total             6266
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N007-H007
 0.87 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00A(H00C,H00D), C00D(H00E,H00F), C00I(H00K,H00L)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00G), C00F(H00H), C00G(H00I), C00H(H00J), C00J(H00M), C00K(H00N),
 C00L(H00O), C00M(H00P), C00N(H00Q), C00O(H00R), C00P(H00S), C00Q(H00T),
 C00R(H00U), C00S(H00V), C00T(H00W)
3.c Idealised Me refined as rotating group:
 C00U(H00X,H00Y,H), C00V(H00Z,HA,HB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.14676(4) 0.79225(6) 0.71859(3) 0.05236(19) Uani 1 1 d . . . . .
Br02 Br 0.12220(5) 0.66534(6) 0.51446(3) 0.0648(2) Uani 1 1 d . . . . .
Br03 Br 0.19974(7) 1.00494(6) 0.56263(4) 0.0810(3) Uani 1 1 d . . . . .
Br04 Br 0.40614(5) 0.74735(7) 0.62961(4) 0.0846(3) Uani 1 1 d . . . . .
Mn1 Mn 0.21981(6) 0.80630(7) 0.60050(4) 0.0449(2) Uani 1 1 d . . . . .
P006 P 0.68055(10) 0.45185(13) 0.82023(7) 0.0366(4) Uani 1 1 d . . . . .
N007 N 0.3633(4) 0.8745(4) 0.8197(3) 0.0449(12) Uani 1 1 d D . . . .
C008 C 0.5819(4) 0.5280(4) 0.8548(3) 0.0399(14) Uani 1 1 d . . . . .
H00A H 0.515035 0.491775 0.838354 0.048 Uiso 1 1 calc R U . . .
H00B H 0.597017 0.525335 0.908005 0.048 Uiso 1 1 calc R U . . .
C009 C 0.7047(4) 0.3217(4) 0.8669(3) 0.0331(12) Uani 1 1 d . . . . .
C00A C 0.4685(4) 0.8246(4) 0.8232(3) 0.0411(14) Uani 1 1 d . . . . .
H00C H 0.518137 0.863783 0.860119 0.049 Uiso 1 1 calc R U . . .
H00D H 0.489785 0.835034 0.776259 0.049 Uiso 1 1 calc R U . . .
C00B C 0.6383(4) 0.4262(4) 0.7235(3) 0.0361(13) Uani 1 1 d . . . . .
C00C C 0.8010(4) 0.5280(4) 0.8348(3) 0.0362(13) Uani 1 1 d . . . . .
C00D C 0.4718(4) 0.7024(4) 0.8414(3) 0.0445(14) Uani 1 1 d . . . . .
H00E H 0.413860 0.664874 0.810309 0.053 Uiso 1 1 calc R U . . .
H00F H 0.464220 0.692547 0.892039 0.053 Uiso 1 1 calc R U . . .
C00E C 0.6239(4) 0.2649(5) 0.8909(3) 0.0453(15) Uani 1 1 d . . . . .
H00G H 0.557750 0.296711 0.884902 0.054 Uiso 1 1 calc R U . . .
C00F C 0.8026(4) 0.2723(5) 0.8777(3) 0.0439(14) Uani 1 1 d . . . . .
H00H H 0.857271 0.308829 0.861785 0.053 Uiso 1 1 calc R U . . .
C00G C 0.8424(4) 0.5728(4) 0.7777(3) 0.0430(14) Uani 1 1 d . . . . .
H00I H 0.805291 0.567918 0.729833 0.052 Uiso 1 1 calc R U . . .
C00H C 0.7046(4) 0.3700(5) 0.6854(3) 0.0462(14) Uani 1 1 d . . . . .
H00J H 0.770073 0.346902 0.709837 0.055 Uiso 1 1 calc R U . . .
C00I C 0.5734(4) 0.6504(4) 0.8302(3) 0.0440(14) Uani 1 1 d . . . . .
H00K H 0.631398 0.692280 0.857920 0.053 Uiso 1 1 calc R U . . .
H00L H 0.578099 0.654806 0.778641 0.053 Uiso 1 1 calc R U . . .
C00J C 0.5402(4) 0.4577(5) 0.6868(3) 0.0433(14) Uani 1 1 d . . . . .
H00M H 0.494463 0.493805 0.712030 0.052 Uiso 1 1 calc R U . . .
C00K C 0.9384(4) 0.6246(5) 0.7917(3) 0.0535(16) Uani 1 1 d . . . . .
H00N H 0.965768 0.654934 0.753204 0.064 Uiso 1 1 calc R U . . .
C00L C 0.8557(4) 0.5385(5) 0.9064(3) 0.0490(15) Uani 1 1 d . . . . .
H00O H 0.827602 0.510776 0.945302 0.059 Uiso 1 1 calc R U . . .
C00M C 0.6424(5) 0.1610(5) 0.9236(3) 0.0527(16) Uani 1 1 d . . . . .
H00P H 0.587988 0.122167 0.938242 0.063 Uiso 1 1 calc R U . . .
C00N C 0.7396(5) 0.1154(5) 0.9345(3) 0.0537(16) Uani 1 1 d . . . . .
H00Q H 0.751665 0.046502 0.957817 0.064 Uiso 1 1 calc R U . . .
C00O C 0.5104(5) 0.4354(5) 0.6128(3) 0.0539(16) Uani 1 1 d . . . . .
H00R H 0.444809 0.457715 0.588114 0.065 Uiso 1 1 calc R U . . .
C00P C 0.8199(5) 0.1703(5) 0.9115(3) 0.0515(16) Uani 1 1 d . . . . .
H00S H 0.886044 0.138333 0.918708 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.5757(5) 0.3815(5) 0.5758(3) 0.0596(17) Uani 1 1 d . . . . .
H00T H 0.554395 0.366697 0.526020 0.071 Uiso 1 1 calc R U . . .
C00R C 0.6734(5) 0.3484(5) 0.6111(3) 0.0553(16) Uani 1 1 d . . . . .
H00U H 0.718127 0.311848 0.585258 0.066 Uiso 1 1 calc R U . . .
C00S C 0.9940(4) 0.6317(5) 0.8621(4) 0.0580(17) Uani 1 1 d . . . . .
H00V H 1.059853 0.664304 0.871114 0.070 Uiso 1 1 calc R U . . .
C00T C 0.9518(5) 0.5902(5) 0.9194(3) 0.0593(18) Uani 1 1 d . . . . .
H00W H 0.988399 0.597179 0.967287 0.071 Uiso 1 1 calc R U . . .
C00U C 0.3257(5) 0.8666(6) 0.8906(3) 0.072(2) Uani 1 1 d . . . . .
H00X H 0.326917 0.789972 0.906043 0.108 Uiso 1 1 calc R U . . .
H00Y H 0.255706 0.894785 0.884350 0.108 Uiso 1 1 calc R U . . .
H H 0.370418 0.910054 0.927212 0.108 Uiso 1 1 calc R U . . .
C00V C 0.3582(5) 0.9916(5) 0.7919(4) 0.072(2) Uani 1 1 d . . . . .
H00Z H 0.405847 1.037377 0.825081 0.108 Uiso 1 1 calc R U . . .
HA H 0.288484 1.019767 0.788538 0.108 Uiso 1 1 calc R U . . .
HB H 0.376828 0.993158 0.744229 0.108 Uiso 1 1 calc R U . . .
H007 H 0.319(3) 0.839(4) 0.787(2) 0.06(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Mn1 2.5514(10) . ?
Br02 Mn1 2.5000(10) . ?
Br03 Mn1 2.4786(11) . ?
Br04 Mn1 2.4904(10) . ?
P006 C008 1.790(5) . ?
P006 C009 1.781(5) . ?
P006 C00B 1.801(5) . ?
P006 C00C 1.792(5) . ?
N007 C00A 1.486(6) . ?
N007 C00U 1.490(7) . ?
N007 C00V 1.491(7) . ?
N007 H007 0.871(10) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C008 C00I 1.532(7) . ?
C009 C00E 1.395(7) . ?
C009 C00F 1.387(6) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00A C00D 1.499(7) . ?
C00B C00H 1.388(6) . ?
C00B C00J 1.383(7) . ?
C00C C00G 1.382(6) . ?
C00C C00L 1.389(6) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00D C00I 1.514(6) . ?
C00E H00G 0.9300 . ?
C00E C00M 1.385(7) . ?
C00F H00H 0.9300 . ?
C00F C00P 1.372(7) . ?
C00G H00I 0.9300 . ?
C00G C00K 1.378(7) . ?
C00H H00J 0.9300 . ?
C00H C00R 1.387(7) . ?
C00I H00K 0.9700 . ?
C00I H00L 0.9700 . ?
C00J H00M 0.9300 . ?
C00J C00O 1.381(7) . ?
C00K H00N 0.9300 . ?
C00K C00S 1.371(7) . ?
C00L H00O 0.9300 . ?
C00L C00T 1.377(7) . ?
C00M H00P 0.9300 . ?
C00M C00N 1.360(7) . ?
C00N H00Q 0.9300 . ?
C00N C00P 1.370(7) . ?
C00O H00R 0.9300 . ?
C00O C00Q 1.353(7) . ?
C00P H00S 0.9300 . ?
C00Q H00T 0.9300 . ?
C00Q C00R 1.377(8) . ?
C00R H00U 0.9300 . ?
C00S H00V 0.9300 . ?
C00S C00T 1.377(7) . ?
C00T H00W 0.9300 . ?
C00U H00X 0.9600 . ?
C00U H00Y 0.9600 . ?
C00U H 0.9600 . ?
C00V H00Z 0.9600 . ?
C00V HA 0.9600 . ?
C00V HB 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br02 Mn1 Br01 106.01(4) . . ?
Br03 Mn1 Br01 105.64(4) . . ?
Br03 Mn1 Br02 116.89(4) . . ?
Br03 Mn1 Br04 112.34(4) . . ?
Br04 Mn1 Br01 107.53(4) . . ?
Br04 Mn1 Br02 107.87(4) . . ?
C008 P006 C00B 109.7(2) . . ?
C008 P006 C00C 110.8(2) . . ?
C009 P006 C008 110.2(2) . . ?
C009 P006 C00B 109.1(2) . . ?
C009 P006 C00C 107.5(2) . . ?
C00C P006 C00B 109.5(2) . . ?
C00A N007 C00U 112.9(4) . . ?
C00A N007 C00V 112.0(5) . . ?
C00A N007 H007 109(4) . . ?
C00U N007 C00V 111.3(5) . . ?
C00U N007 H007 108(4) . . ?
C00V N007 H007 104(4) . . ?
P006 C008 H00A 108.9 . . ?
P006 C008 H00B 108.9 . . ?
H00A C008 H00B 107.7 . . ?
C00I C008 P006 113.4(4) . . ?
C00I C008 H00A 108.9 . . ?
C00I C008 H00B 108.9 . . ?
C00E C009 P006 120.3(4) . . ?
C00F C009 P006 121.2(4) . . ?
C00F C009 C00E 118.4(5) . . ?
N007 C00A H00C 109.0 . . ?
N007 C00A H00D 109.0 . . ?
N007 C00A C00D 112.9(4) . . ?
H00C C00A H00D 107.8 . . ?
C00D C00A H00C 109.0 . . ?
C00D C00A H00D 109.0 . . ?
C00H C00B P006 119.0(4) . . ?
C00J C00B P006 121.7(4) . . ?
C00J C00B C00H 119.3(5) . . ?
C00G C00C P006 122.5(4) . . ?
C00G C00C C00L 119.4(5) . . ?
C00L C00C P006 118.0(4) . . ?
C00A C00D H00E 109.4 . . ?
C00A C00D H00F 109.4 . . ?
C00A C00D C00I 111.0(4) . . ?
H00E C00D H00F 108.0 . . ?
C00I C00D H00E 109.4 . . ?
C00I C00D H00F 109.4 . . ?
C009 C00E H00G 120.1 . . ?
C00M C00E C009 119.8(5) . . ?
C00M C00E H00G 120.1 . . ?
C009 C00F H00H 119.6 . . ?
C00P C00F C009 120.9(5) . . ?
C00P C00F H00H 119.6 . . ?
C00C C00G H00I 120.0 . . ?
C00K C00G C00C 120.1(5) . . ?
C00K C00G H00I 120.0 . . ?
C00B C00H H00J 120.0 . . ?
C00R C00H C00B 120.1(5) . . ?
C00R C00H H00J 120.0 . . ?
C008 C00I H00K 109.3 . . ?
C008 C00I H00L 109.3 . . ?
C00D C00I C008 111.6(4) . . ?
C00D C00I H00K 109.3 . . ?
C00D C00I H00L 109.3 . . ?
H00K C00I H00L 108.0 . . ?
C00B C00J H00M 120.1 . . ?
C00O C00J C00B 119.9(5) . . ?
C00O C00J H00M 120.1 . . ?
C00G C00K H00N 119.8 . . ?
C00S C00K C00G 120.4(5) . . ?
C00S C00K H00N 119.8 . . ?
C00C C00L H00O 120.1 . . ?
C00T C00L C00C 119.7(5) . . ?
C00T C00L H00O 120.1 . . ?
C00E C00M H00P 119.8 . . ?
C00N C00M C00E 120.5(6) . . ?
C00N C00M H00P 119.8 . . ?
C00M C00N H00Q 119.8 . . ?
C00M C00N C00P 120.4(6) . . ?
C00P C00N H00Q 119.8 . . ?
C00J C00O H00R 119.7 . . ?
C00Q C00O C00J 120.6(6) . . ?
C00Q C00O H00R 119.7 . . ?
C00F C00P H00S 120.0 . . ?
C00N C00P C00F 120.0(5) . . ?
C00N C00P H00S 120.0 . . ?
C00O C00Q H00T 119.6 . . ?
C00O C00Q C00R 120.7(6) . . ?
C00R C00Q H00T 119.6 . . ?
C00H C00R H00U 120.3 . . ?
C00Q C00R C00H 119.4(6) . . ?
C00Q C00R H00U 120.3 . . ?
C00K C00S H00V 120.2 . . ?
C00K C00S C00T 119.7(6) . . ?
C00T C00S H00V 120.2 . . ?
C00L C00T H00W 119.7 . . ?
C00S C00T C00L 120.6(6) . . ?
C00S C00T H00W 119.7 . . ?
N007 C00U H00X 109.5 . . ?
N007 C00U H00Y 109.5 . . ?
N007 C00U H 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
H00X C00U H 109.5 . . ?
H00Y C00U H 109.5 . . ?
N007 C00V H00Z 109.5 . . ?
N007 C00V HA 109.5 . . ?
N007 C00V HB 109.5 . . ?
H00Z C00V HA 109.5 . . ?
H00Z C00V HB 109.5 . . ?
HA C00V HB 109.5 . . ?

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
P006 C008 C00I C00D 163.6(4) . . . . ?
P006 C009 C00E C00M 176.6(4) . . . . ?
P006 C009 C00F C00P -177.8(4) . . . . ?
P006 C00B C00H C00R 179.4(4) . . . . ?
P006 C00B C00J C00O -179.3(4) . . . . ?
P006 C00C C00G C00K -176.0(4) . . . . ?
P006 C00C C00L C00T 175.9(4) . . . . ?
N007 C00A C00D C00I 169.1(4) . . . . ?
C008 P006 C009 C00E 33.3(5) . . . . ?
C008 P006 C009 C00F -149.3(4) . . . . ?
C008 P006 C00B C00H 178.6(4) . . . . ?
C008 P006 C00B C00J -3.5(5) . . . . ?
C008 P006 C00C C00G -111.9(5) . . . . ?
C008 P006 C00C C00L 70.2(5) . . . . ?
C009 P006 C008 C00I 167.2(4) . . . . ?
C009 P006 C00B C00H -60.6(5) . . . . ?
C009 P006 C00B C00J 117.3(5) . . . . ?
C009 P006 C00C C00G 127.6(5) . . . . ?
C009 P006 C00C C00L -50.3(5) . . . . ?
C009 C00E C00M C00N 2.0(8) . . . . ?
C009 C00F C00P C00N 0.5(8) . . . . ?
C00A C00D C00I C008 175.1(4) . . . . ?
C00B P006 C008 C00I -72.6(4) . . . . ?
C00B P006 C009 C00E -87.2(4) . . . . ?
C00B P006 C009 C00F 90.2(4) . . . . ?
C00B P006 C00C C00G 9.1(5) . . . . ?
C00B P006 C00C C00L -168.7(4) . . . . ?
C00B C00H C00R C00Q -1.0(9) . . . . ?
C00B C00J C00O C00Q 0.9(9) . . . . ?
C00C P006 C008 C00I 48.3(4) . . . . ?
C00C P006 C009 C00E 154.2(4) . . . . ?
C00C P006 C009 C00F -28.4(5) . . . . ?
C00C P006 C00B C00H 56.8(5) . . . . ?
C00C P006 C00B C00J -125.3(5) . . . . ?
C00C C00G C00K C00S 0.3(9) . . . . ?
C00C C00L C00T C00S 0.1(9) . . . . ?
C00E C009 C00F C00P -0.4(8) . . . . ?
C00E C00M C00N C00P -1.8(9) . . . . ?
C00F C009 C00E C00M -0.9(7) . . . . ?
C00G C00C C00L C00T -2.0(8) . . . . ?
C00G C00K C00S C00T -2.3(9) . . . . ?
C00H C00B C00J C00O -1.5(8) . . . . ?
C00J C00B C00H C00R 1.5(8) . . . . ?
C00J C00O C00Q C00R -0.4(9) . . . . ?
C00K C00S C00T C00L 2.1(9) . . . . ?
C00L C00C C00G C00K 1.8(8) . . . . ?
C00M C00N C00P C00F 0.6(9) . . . . ?
C00O C00Q C00R C00H 0.4(9) . . . . ?
C00U N007 C00A C00D 61.1(6) . . . . ?
C00V N007 C00A C00D -172.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_a24010901a0411_1_150_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2379308'
loop_
_audit_author_name
_audit_author_address
'Jinghua Chen'
;Sun yat sen University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C24 H30 N P'
_chemical_formula_sum            'C24 H30 Br4 Mn N P'
_chemical_formula_weight         738.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPMnBr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0435(3)
_cell_length_b                   11.7766(3)
_cell_length_c                   18.3955(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.719(2)
_cell_angle_gamma                90
_cell_volume                     2776.39(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      27.6040
_cell_measurement_theta_min      3.4390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11375
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 106.00   1.00   20.00    --    0.27  38.00 -90.00   40
  2  ω    -39.00 -13.00   1.00   20.00    --    0.27  77.00 120.00   26
  3  ω    -72.00 -21.00   1.00   20.00    --    0.27  38.00 -90.00   51
  4  ω    -15.00  34.00   1.00   20.00    --  -29.51 -99.00 -30.00   49
  5  ω     84.00 125.00   1.00   20.00    --   30.06  77.00  30.00   41
  6  ω    110.00 136.00   1.00   20.00    --   30.06  77.00 150.00   26
  7  ω    -24.00   3.00   1.00   20.00    --   30.06  77.00-120.00   27
  8  ω    -77.00  91.00   1.00   20.00    --   30.06 -57.00  30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359187000
_diffrn_orient_matrix_UB_12      -0.0025136000
_diffrn_orient_matrix_UB_13      0.0245681000
_diffrn_orient_matrix_UB_21      0.0017122000
_diffrn_orient_matrix_UB_22      -0.0601762000
_diffrn_orient_matrix_UB_23      -0.0009236000
_diffrn_orient_matrix_UB_31      0.0420655000
_diffrn_orient_matrix_UB_32      0.0002459000
_diffrn_orient_matrix_UB_33      0.0305856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           69.88
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4047
_reflns_number_total             4897
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00B(H00D,H00E), C00D(H00G,H00H), C00J(H00L,H00M)
1.b Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00C(H00F), C00E(H00I), C00F(H00J), C00H(H00K), C00K(H00N),
 C00L(H00O), C00M(H00P), C00N(H00Q), C00O(H00R), C00P(H00S), C00Q(H00T),
 C00R(H00U), C00T(H00Y), C00U(H00Z)
1.c Idealised Me refined as rotating group:
 C00S(H00V,H00W,H00X), C00V(H00,H,HA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.14427(3) 0.19829(4) 0.71816(2) 0.02405(12) Uani 1 1 d . . . . .
Br02 Br 0.11906(3) 0.32966(4) 0.51365(2) 0.02952(13) Uani 1 1 d . . . . .
Br03 Br 0.20449(4) -0.01559(4) 0.56177(2) 0.03666(15) Uani 1 1 d . . . . .
Br04 Br 0.40465(4) 0.25316(5) 0.62984(3) 0.04094(16) Uani 1 1 d . . . . .
Mn05 Mn 0.21950(5) 0.18714(6) 0.59974(3) 0.02146(17) Uani 1 1 d . . . . .
P006 P 0.68153(8) 0.54754(10) 0.81982(6) 0.0178(2) Uani 1 1 d . . . . .
N007 N 0.3619(3) 0.1197(3) 0.81853(19) 0.0218(8) Uani 1 1 d . . . . .
C008 C 0.4681(3) 0.1688(3) 0.8227(2) 0.0208(10) Uani 1 1 d . . . . .
H00A H 0.490793 0.156980 0.774778 0.025 Uiso 1 1 calc R U . . .
H00B H 0.517824 0.128400 0.861301 0.025 Uiso 1 1 calc R U . . .
C009 C 0.7056(3) 0.6805(3) 0.8670(2) 0.0159(9) Uani 1 1 d . . . . .
C00A C 0.6245(3) 0.7370(4) 0.8913(2) 0.0211(10) Uani 1 1 d . . . . .
H00C H 0.557264 0.703282 0.884630 0.025 Uiso 1 1 calc R U . . .
C00B C 0.5828(3) 0.4703(3) 0.8548(2) 0.0206(10) Uani 1 1 d . . . . .
H00D H 0.598517 0.472641 0.909504 0.025 Uiso 1 1 calc R U . . .
H00E H 0.514715 0.508092 0.838151 0.025 Uiso 1 1 calc R U . . .
C00C C 0.7044(3) 0.6312(4) 0.6837(2) 0.0222(10) Uani 1 1 d . . . . .
H00F H 0.771661 0.654562 0.708397 0.027 Uiso 1 1 calc R U . . .
C00D C 0.4711(3) 0.2938(3) 0.8402(2) 0.0210(10) Uani 1 1 d . . . . .
H00G H 0.462468 0.304959 0.892093 0.025 Uiso 1 1 calc R U . . .
H00H H 0.412682 0.332507 0.807578 0.025 Uiso 1 1 calc R U . . .
C00E C 0.5395(3) 0.5417(4) 0.6864(2) 0.0220(10) Uani 1 1 d . . . . .
H00I H 0.493514 0.503600 0.712672 0.026 Uiso 1 1 calc R U . . .
C00F C 0.8590(3) 0.4610(4) 0.9064(2) 0.0227(10) Uani 1 1 d . . . . .
H00J H 0.830821 0.489557 0.946822 0.027 Uiso 1 1 calc R U . . .
C00G C 0.6382(3) 0.5738(3) 0.7225(2) 0.0180(9) Uani 1 1 d . . . . .
C00H C 0.9398(3) 0.3727(4) 0.7886(2) 0.0246(10) Uani 1 1 d . . . . .
H00K H 0.966803 0.340577 0.748762 0.030 Uiso 1 1 calc R U . . .
C00I C 0.8025(3) 0.4709(3) 0.8338(2) 0.0180(9) Uani 1 1 d . . . . .
C00J C 0.5743(3) 0.3458(3) 0.8294(2) 0.0209(10) Uani 1 1 d . . . . .
H00L H 0.579545 0.341540 0.776473 0.025 Uiso 1 1 calc R U . . .
H00M H 0.632863 0.301805 0.858056 0.025 Uiso 1 1 calc R U . . .
C00K C 0.8046(3) 0.7300(4) 0.8783(2) 0.0218(10) Uani 1 1 d . . . . .
H00N H 0.860414 0.692101 0.861881 0.026 Uiso 1 1 calc R U . . .
C00L C 0.5081(3) 0.5654(4) 0.6117(2) 0.0252(10) Uani 1 1 d . . . . .
H00O H 0.440642 0.543040 0.586894 0.030 Uiso 1 1 calc R U . . .
C00M C 0.8427(3) 0.4253(4) 0.7756(2) 0.0230(10) Uani 1 1 d . . . . .
H00P H 0.803834 0.430038 0.726659 0.028 Uiso 1 1 calc R U . . .
C00N C 0.7403(3) 0.8897(4) 0.9366(2) 0.0243(10) Uani 1 1 d . . . . .
H00Q H 0.752381 0.961074 0.960675 0.029 Uiso 1 1 calc R U . . .
C00O C 0.9968(3) 0.3673(4) 0.8599(2) 0.0247(10) Uani 1 1 d . . . . .
H00R H 1.064564 0.334570 0.868693 0.030 Uiso 1 1 calc R U . . .
C00P C 0.8215(3) 0.8341(4) 0.9131(2) 0.0238(10) Uani 1 1 d . . . . .
H00S H 0.888976 0.867320 0.921007 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.9554(3) 0.4096(4) 0.9185(2) 0.0259(10) Uani 1 1 d . . . . .
H00T H 0.993918 0.403106 0.967456 0.031 Uiso 1 1 calc R U . . .
C00R C 0.6412(3) 0.8421(4) 0.9252(2) 0.0254(10) Uani 1 1 d . . . . .
H00U H 0.585267 0.881408 0.940480 0.030 Uiso 1 1 calc R U . . .
C00S C 0.3553(4) -0.0002(4) 0.7913(3) 0.0340(12) Uani 1 1 d . . . . .
H00V H 0.373800 -0.003034 0.742046 0.051 Uiso 1 1 calc R U . . .
H00W H 0.283925 -0.028388 0.788368 0.051 Uiso 1 1 calc R U . . .
H00X H 0.403685 -0.047711 0.825466 0.051 Uiso 1 1 calc R U . . .
C00T C 0.6722(3) 0.6543(4) 0.6091(2) 0.0260(11) Uani 1 1 d . . . . .
H00Y H 0.717531 0.692991 0.582648 0.031 Uiso 1 1 calc R U . . .
C00U C 0.5740(3) 0.6210(4) 0.5730(2) 0.0259(10) Uani 1 1 d . . . . .
H00Z H 0.552202 0.636441 0.521789 0.031 Uiso 1 1 calc R U . . .
C00V C 0.3242(3) 0.1274(4) 0.8896(2) 0.0323(11) Uani 1 1 d . . . . .
H00 H 0.370244 0.083225 0.927429 0.048 Uiso 1 1 calc R U . . .
H H 0.253097 0.097042 0.883186 0.048 Uiso 1 1 calc R U . . .
HA H 0.324237 0.206986 0.905131 0.048 Uiso 1 1 calc R U . . .
H007 H 0.318(3) 0.159(3) 0.785(2) 0.023(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Mn05 2.5537(7) . ?
Br02 Mn05 2.5039(8) . ?
Br03 Mn05 2.4850(8) . ?
Br04 Mn05 2.4991(8) . ?
P006 C009 1.790(4) . ?
P006 C00B 1.790(4) . ?
P006 C00G 1.800(4) . ?
P006 C00I 1.795(4) . ?
N007 C008 1.490(5) . ?
N007 C00S 1.495(5) . ?
N007 C00V 1.483(5) . ?
N007 H007 0.89(4) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C00D 1.505(5) . ?
C009 C00A 1.392(5) . ?
C009 C00K 1.397(5) . ?
C00A H00C 0.9500 . ?
C00A C00R 1.384(5) . ?
C00B H00D 0.9900 . ?
C00B H00E 0.9900 . ?
C00B C00J 1.536(5) . ?
C00C H00F 0.9500 . ?
C00C C00G 1.394(5) . ?
C00C C00T 1.385(5) . ?
C00D H00G 0.9900 . ?
C00D H00H 0.9900 . ?
C00D C00J 1.525(5) . ?
C00E H00I 0.9500 . ?
C00E C00G 1.387(5) . ?
C00E C00L 1.387(5) . ?
C00F H00J 0.9500 . ?
C00F C00I 1.404(5) . ?
C00F C00Q 1.376(5) . ?
C00H H00K 0.9500 . ?
C00H C00M 1.389(5) . ?
C00H C00O 1.383(5) . ?
C00I C00M 1.385(5) . ?
C00J H00L 0.9900 . ?
C00J H00M 0.9900 . ?
C00K H00N 0.9500 . ?
C00K C00P 1.381(5) . ?
C00L H00O 0.9500 . ?
C00L C00U 1.379(6) . ?
C00M H00P 0.9500 . ?
C00N H00Q 0.9500 . ?
C00N C00P 1.380(6) . ?
C00N C00R 1.389(6) . ?
C00O H00R 0.9500 . ?
C00O C00Q 1.384(5) . ?
C00P H00S 0.9500 . ?
C00Q H00T 0.9500 . ?
C00R H00U 0.9500 . ?
C00S H00V 0.9800 . ?
C00S H00W 0.9800 . ?
C00S H00X 0.9800 . ?
C00T H00Y 0.9500 . ?
C00T C00U 1.384(6) . ?
C00U H00Z 0.9500 . ?
C00V H00 0.9800 . ?
C00V H 0.9800 . ?
C00V HA 0.9800 . ?

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
Br02 Mn05 Br01 105.44(3) . . ?
Br03 Mn05 Br01 105.45(3) . . ?
Br03 Mn05 Br02 117.49(3) . . ?
Br03 Mn05 Br04 112.55(3) . . ?
Br04 Mn05 Br01 107.69(3) . . ?
Br04 Mn05 Br02 107.58(3) . . ?
C009 P006 C00B 110.07(18) . . ?
C009 P006 C00G 109.04(18) . . ?
C009 P006 C00I 107.47(19) . . ?
C00B P006 C00G 109.28(19) . . ?
C00B P006 C00I 111.40(19) . . ?
C00I P006 C00G 109.53(18) . . ?
C008 N007 C00S 112.3(3) . . ?
C008 N007 H007 107(3) . . ?
C00S N007 H007 106(3) . . ?
C00V N007 C008 112.9(3) . . ?
C00V N007 C00S 110.2(3) . . ?
C00V N007 H007 108(3) . . ?
N007 C008 H00A 109.2 . . ?
N007 C008 H00B 109.2 . . ?
N007 C008 C00D 112.2(3) . . ?
H00A C008 H00B 107.9 . . ?
C00D C008 H00A 109.2 . . ?
C00D C008 H00B 109.2 . . ?
C00A C009 P006 119.9(3) . . ?
C00A C009 C00K 119.3(4) . . ?
C00K C009 P006 120.7(3) . . ?
C009 C00A H00C 119.8 . . ?
C00R C00A C009 120.4(4) . . ?
C00R C00A H00C 119.8 . . ?
P006 C00B H00D 109.0 . . ?
P006 C00B H00E 109.0 . . ?
H00D C00B H00E 107.8 . . ?
C00J C00B P006 113.1(3) . . ?
C00J C00B H00D 109.0 . . ?
C00J C00B H00E 109.0 . . ?
C00G C00C H00F 120.0 . . ?
C00T C00C H00F 120.0 . . ?
C00T C00C C00G 120.0(4) . . ?
C008 C00D H00G 109.5 . . ?
C008 C00D H00H 109.5 . . ?
C008 C00D C00J 110.7(3) . . ?
H00G C00D H00H 108.1 . . ?
C00J C00D H00G 109.5 . . ?
C00J C00D H00H 109.5 . . ?
C00G C00E H00I 120.1 . . ?
C00G C00E C00L 119.8(4) . . ?
C00L C00E H00I 120.1 . . ?
C00I C00F H00J 120.3 . . ?
C00Q C00F H00J 120.3 . . ?
C00Q C00F C00I 119.4(4) . . ?
C00C C00G P006 118.8(3) . . ?
C00E C00G P006 121.5(3) . . ?
C00E C00G C00C 119.7(4) . . ?
C00M C00H H00K 120.1 . . ?
C00O C00H H00K 120.1 . . ?
C00O C00H C00M 119.7(4) . . ?
C00F C00I P006 118.0(3) . . ?
C00M C00I P006 122.2(3) . . ?
C00M C00I C00F 119.7(4) . . ?
C00B C00J H00L 109.4 . . ?
C00B C00J H00M 109.4 . . ?
C00D C00J C00B 111.1(3) . . ?
C00D C00J H00L 109.4 . . ?
C00D C00J H00M 109.4 . . ?
H00L C00J H00M 108.0 . . ?
C009 C00K H00N 119.9 . . ?
C00P C00K C009 120.2(4) . . ?
C00P C00K H00N 119.9 . . ?
C00E C00L H00O 119.7 . . ?
C00U C00L C00E 120.6(4) . . ?
C00U C00L H00O 119.7 . . ?
C00H C00M H00P 119.9 . . ?
C00I C00M C00H 120.2(4) . . ?
C00I C00M H00P 119.9 . . ?
C00P C00N H00Q 119.7 . . ?
C00P C00N C00R 120.5(4) . . ?
C00R C00N H00Q 119.7 . . ?
C00H C00O H00R 120.0 . . ?
C00H C00O C00Q 120.1(4) . . ?
C00Q C00O H00R 119.9 . . ?
C00K C00P H00S 120.0 . . ?
C00N C00P C00K 120.0(4) . . ?
C00N C00P H00S 120.0 . . ?
C00F C00Q C00O 120.7(4) . . ?
C00F C00Q H00T 119.7 . . ?
C00O C00Q H00T 119.7 . . ?
C00A C00R C00N 119.5(4) . . ?
C00A C00R H00U 120.2 . . ?
C00N C00R H00U 120.2 . . ?
N007 C00S H00V 109.5 . . ?
N007 C00S H00W 109.5 . . ?
N007 C00S H00X 109.5 . . ?
H00V C00S H00W 109.5 . . ?
H00V C00S H00X 109.5 . . ?
H00W C00S H00X 109.5 . . ?
C00C C00T H00Y 119.9 . . ?
C00U C00T C00C 120.2(4) . . ?
C00U C00T H00Y 119.9 . . ?
C00L C00U C00T 119.8(4) . . ?
C00L C00U H00Z 120.1 . . ?
C00T C00U H00Z 120.1 . . ?
N007 C00V H00 109.5 . . ?
N007 C00V H 109.5 . . ?
N007 C00V HA 109.5 . . ?
H00 C00V H 109.5 . . ?
H00 C00V HA 109.5 . . ?
H C00V HA 109.5 . . ?

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
P006 C009 C00A C00R -177.3(3) . . . . ?
P006 C009 C00K C00P 178.4(3) . . . . ?
P006 C00B C00J C00D -163.0(3) . . . . ?
P006 C00I C00M C00H 176.0(3) . . . . ?
N007 C008 C00D C00J -169.0(3) . . . . ?
C008 C00D C00J C00B -174.2(3) . . . . ?
C009 P006 C00B C00J -167.6(3) . . . . ?
C009 P006 C00G C00C 60.9(4) . . . . ?
C009 P006 C00G C00E -116.9(4) . . . . ?
C009 P006 C00I C00F 49.8(4) . . . . ?
C009 P006 C00I C00M -128.0(3) . . . . ?
C009 C00A C00R C00N -1.7(6) . . . . ?
C009 C00K C00P C00N -0.4(6) . . . . ?
C00A C009 C00K C00P 0.0(6) . . . . ?
C00B P006 C009 C00A -32.9(4) . . . . ?
C00B P006 C009 C00K 148.8(3) . . . . ?
C00B P006 C00G C00C -178.7(3) . . . . ?
C00B P006 C00G C00E 3.5(4) . . . . ?
C00B P006 C00I C00F -70.8(4) . . . . ?
C00B P006 C00I C00M 111.4(4) . . . . ?
C00C C00T C00U C00L 0.4(7) . . . . ?
C00E C00L C00U C00T -0.4(6) . . . . ?
C00F C00I C00M C00H -1.7(6) . . . . ?
C00G P006 C009 C00A 87.0(3) . . . . ?
C00G P006 C009 C00K -91.4(3) . . . . ?
C00G P006 C00B C00J 72.6(3) . . . . ?
C00G P006 C00I C00F 168.1(3) . . . . ?
C00G P006 C00I C00M -9.7(4) . . . . ?
C00G C00C C00T C00U 0.4(6) . . . . ?
C00G C00E C00L C00U -0.3(6) . . . . ?
C00H C00O C00Q C00F -2.3(7) . . . . ?
C00I P006 C009 C00A -154.4(3) . . . . ?
C00I P006 C009 C00K 27.3(4) . . . . ?
C00I P006 C00B C00J -48.5(3) . . . . ?
C00I P006 C00G C00C -56.4(4) . . . . ?
C00I P006 C00G C00E 125.8(3) . . . . ?
C00I C00F C00Q C00O -0.3(6) . . . . ?
C00K C009 C00A C00R 1.1(6) . . . . ?
C00L C00E C00G P006 178.8(3) . . . . ?
C00L C00E C00G C00C 1.0(6) . . . . ?
C00M C00H C00O C00Q 2.9(6) . . . . ?
C00O C00H C00M C00I -0.9(6) . . . . ?
C00P C00N C00R C00A 1.3(6) . . . . ?
C00Q C00F C00I P006 -175.5(3) . . . . ?
C00Q C00F C00I C00M 2.3(6) . . . . ?
C00R C00N C00P C00K -0.2(6) . . . . ?
C00S N007 C008 C00D 172.3(3) . . . . ?
C00T C00C C00G P006 -178.9(3) . . . . ?
C00T C00C C00G C00E -1.0(6) . . . . ?
C00V N007 C008 C00D -62.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# 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_a24031401a0084_auto
_database_code_depnum_ccdc_archive 'CCDC 2379303'
loop_
_audit_author_name
_audit_author_address
'Jing-Hua Chen'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C22 H26 N P'
_chemical_formula_sum            'C22 H26 Br4 Mn N P'
_chemical_formula_weight         709.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         PCHNBrMn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5137(2)
_cell_length_b                   12.2993(4)
_cell_length_c                   12.7994(3)
_cell_angle_alpha                105.646(2)
_cell_angle_beta                 95.716(2)
_cell_angle_gamma                93.676(2)
_cell_volume                     1278.38(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12078
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      32.2840
_cell_measurement_theta_min      3.0740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.951
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  13.00   1.00   10.00    --  -19.11 -77.00  90.00   55
  2  ω   -108.00 -61.00   1.00   10.00    --  -19.11-178.00 -60.00   47
  3  ω   -108.00 -61.00   1.00   10.00    --  -19.11-178.00 120.00   47
  4  ω    -42.00  13.00   1.00   10.00    --  -19.11 -77.00-120.00   55
  5  ω    -68.00 108.00   1.00   10.00    --   19.74   0.00-180.00  176
  6  ω    -55.00  44.00   1.00   10.00    --   19.74 -38.00 -90.00   99
  7  ω    -21.00 100.00   1.00   10.00    --   19.74  19.00  90.00  121
  8  ω    -42.00  13.00   1.00   10.00    --  -19.11 -77.00  30.00   55
  9  ω    -93.00   5.00   1.00   10.00    --  -19.11 -38.00 -90.00   98
 10  ω    -15.00  10.00   1.00   10.00    --   19.74 -99.00 -30.00   25
 11  ω    -15.00  60.00   1.00   10.00    --   19.74 -99.00  30.00   75
 12  ω    -15.00  35.00   1.00   10.00    --   19.74 -99.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0125891000
_diffrn_orient_matrix_UB_12      -0.0580612000
_diffrn_orient_matrix_UB_13      -0.0197044000
_diffrn_orient_matrix_UB_21      0.0685055000
_diffrn_orient_matrix_UB_22      0.0085967000
_diffrn_orient_matrix_UB_23      0.0387107000
_diffrn_orient_matrix_UB_31      -0.0471475000
_diffrn_orient_matrix_UB_32      -0.0132031000
_diffrn_orient_matrix_UB_33      0.0384035000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           69.88
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7047
_reflns_number_total             8800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.00051(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         8800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+0.2564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C009(H00D,H00E), C00A(H00F,H00G), C00H(H00L,H00M), C00M(H00R,H00S)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00H), C00C(H00I), C00D(H00J), C00G(H00K), C00I(H00N), C00J(H00O),
 C00K(H00P), C00L(H00Q), C00N(H00T), C00O(H00U), C00P(H00V), C00Q(H00W),
 C00R(H00X), C00S(H00Y), C00T(H00Z)
2.c Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.43540(3) 0.17326(2) 0.58815(2) 0.02204(6) Uani 1 1 d . . . . .
Br02 Br 0.14383(3) -0.08084(2) 0.60926(2) 0.02418(6) Uani 1 1 d . . . . .
Br03 Br 0.04365(3) 0.24619(2) 0.75898(2) 0.02748(6) Uani 1 1 d . . . . .
Br04 Br 0.40603(3) 0.11127(2) 0.89341(2) 0.03029(7) Uani 1 1 d . . . . .
Mn1 Mn 0.25931(4) 0.11601(3) 0.71795(3) 0.02126(8) Uani 1 1 d . . . . .
P006 P 0.60952(6) 0.36188(5) 0.27258(4) 0.01553(11) Uani 1 1 d . . . . .
N007 N 0.2405(2) -0.03550(16) 0.37203(15) 0.0237(4) Uani 1 1 d . . . . .
H00A H 0.148734 -0.074329 0.333707 0.028 Uiso 1 1 calc R U . . .
H00B H 0.217655 0.019645 0.430379 0.028 Uiso 1 1 calc R U . . .
H00C H 0.301630 -0.084045 0.395956 0.028 Uiso 1 1 calc R U . . .
C008 C 0.4881(2) 0.43690(18) 0.19859(16) 0.0166(4) Uani 1 1 d . . . . .
C009 C 0.3283(3) 0.01753(19) 0.29968(19) 0.0231(5) Uani 1 1 d . . . . .
H00D H 0.335855 -0.040352 0.230055 0.028 Uiso 1 1 calc R U . . .
H00E H 0.437413 0.045266 0.335633 0.028 Uiso 1 1 calc R U . . .
C00A C 0.2465(3) 0.1149(2) 0.27604(19) 0.0238(5) Uani 1 1 d . . . . .
H00F H 0.214835 0.162707 0.344734 0.029 Uiso 1 1 calc R U . . .
H00G H 0.149009 0.084631 0.224647 0.029 Uiso 1 1 calc R U . . .
C00B C 0.7734(2) 0.56598(19) 0.39248(18) 0.0213(4) Uani 1 1 d . . . . .
H00H H 0.756325 0.588452 0.327145 0.026 Uiso 1 1 calc R U . . .
C00C C 0.4420(2) 0.3851(2) 0.08719(17) 0.0206(4) Uani 1 1 d . . . . .
H00I H 0.479766 0.315009 0.052298 0.025 Uiso 1 1 calc R U . . .
C00D C 0.4346(3) 0.54012(19) 0.24918(18) 0.0216(4) Uani 1 1 d . . . . .
H00J H 0.465284 0.574690 0.324950 0.026 Uiso 1 1 calc R U . . .
C00E C 0.7120(2) 0.45936(18) 0.39496(16) 0.0177(4) Uani 1 1 d . . . . .
C00F C 0.7514(2) 0.29719(19) 0.18643(16) 0.0183(4) Uani 1 1 d . . . . .
C00G C 0.8594(3) 0.6396(2) 0.48489(19) 0.0250(5) Uani 1 1 d . . . . .
H00K H 0.900122 0.712859 0.483328 0.030 Uiso 1 1 calc R U . . .
C00H C 0.3533(3) 0.1886(2) 0.22642(18) 0.0220(5) Uani 1 1 d . . . . .
H00L H 0.398010 0.139419 0.163889 0.026 Uiso 1 1 calc R U . . .
H00M H 0.289156 0.241618 0.198815 0.026 Uiso 1 1 calc R U . . .
C00I C 0.7395(3) 0.4250(2) 0.49044(18) 0.0236(5) Uani 1 1 d . . . . .
H00N H 0.699452 0.351788 0.492348 0.028 Uiso 1 1 calc R U . . .
C00J C 0.8674(3) 0.3677(2) 0.15943(19) 0.0260(5) Uani 1 1 d . . . . .
H00O H 0.871618 0.447773 0.187479 0.031 Uiso 1 1 calc R U . . .
C00K C 0.3363(3) 0.5926(2) 0.1889(2) 0.0287(5) Uani 1 1 d . . . . .
H00P H 0.301702 0.664198 0.222789 0.034 Uiso 1 1 calc R U . . .
C00L C 0.2889(3) 0.5406(2) 0.0795(2) 0.0309(6) Uani 1 1 d . . . . .
H00Q H 0.219929 0.576190 0.038781 0.037 Uiso 1 1 calc R U . . .
C00M C 0.4889(2) 0.25625(19) 0.31184(17) 0.0189(4) Uani 1 1 d . . . . .
H00R H 0.559278 0.201905 0.331393 0.023 Uiso 1 1 calc R U . . .
H00S H 0.442769 0.294707 0.378565 0.023 Uiso 1 1 calc R U . . .
C00N C 0.7469(3) 0.1808(2) 0.1448(2) 0.0285(5) Uani 1 1 d . . . . .
H00T H 0.669188 0.132596 0.163490 0.034 Uiso 1 1 calc R U . . .
C00O C 0.3406(3) 0.4372(2) 0.02813(19) 0.0261(5) Uani 1 1 d . . . . .
H00U H 0.306738 0.402024 -0.047152 0.031 Uiso 1 1 calc R U . . .
C00P C 0.8858(3) 0.6058(2) 0.57984(18) 0.0270(5) Uani 1 1 d . . . . .
H00V H 0.944984 0.656019 0.643265 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.8264(3) 0.4998(2) 0.58242(18) 0.0273(5) Uani 1 1 d . . . . .
H00W H 0.844998 0.477494 0.647768 0.033 Uiso 1 1 calc R U . . .
C00R C 0.9758(3) 0.3192(3) 0.0914(2) 0.0339(6) Uani 1 1 d . . . . .
H00X H 1.055261 0.366671 0.073613 0.041 Uiso 1 1 calc R U . . .
C00S C 0.9707(3) 0.2040(3) 0.0493(2) 0.0362(6) Uani 1 1 d . . . . .
H00Y H 1.045457 0.172210 0.002222 0.043 Uiso 1 1 calc R U . . .
C00T C 0.8565(3) 0.1341(2) 0.0754(2) 0.0380(6) Uani 1 1 d . . . . .
H00Z H 0.852671 0.054149 0.046172 0.046 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
Br01 Mn1 2.5486(4) . ?
Br02 Mn1 2.5238(4) . ?
Br03 Mn1 2.5152(4) . ?
Br04 Mn1 2.4755(4) . ?
P006 C008 1.793(2) . ?
P006 C00E 1.798(2) . ?
P006 C00F 1.795(2) . ?
P006 C00M 1.8107(19) . ?
N007 H00A 0.9100 . ?
N007 H00B 0.9100 . ?
N007 H00C 0.9100 . ?
N007 C009 1.498(3) . ?
C008 C00C 1.400(3) . ?
C008 C00D 1.389(3) . ?
C009 H00D 0.9900 . ?
C009 H00E 0.9900 . ?
C009 C00A 1.507(3) . ?
C00A H00F 0.9900 . ?
C00A H00G 0.9900 . ?
C00A C00H 1.540(3) . ?
C00B H00H 0.9500 . ?
C00B C00E 1.390(3) . ?
C00B C00G 1.386(3) . ?
C00C H00I 0.9500 . ?
C00C C00O 1.389(3) . ?
C00D H00J 0.9500 . ?
C00D C00K 1.387(3) . ?
C00E C00I 1.400(3) . ?
C00F C00J 1.403(3) . ?
C00F C00N 1.383(3) . ?
C00G H00K 0.9500 . ?
C00G C00P 1.389(3) . ?
C00H H00L 0.9900 . ?
C00H H00M 0.9900 . ?
C00H C00M 1.535(3) . ?
C00I H00N 0.9500 . ?
C00I C00Q 1.391(3) . ?
C00J H00O 0.9500 . ?
C00J C00R 1.384(3) . ?
C00K H00P 0.9500 . ?
C00K C00L 1.380(3) . ?
C00L H00Q 0.9500 . ?
C00L C00O 1.387(4) . ?
C00M H00R 0.9900 . ?
C00M H00S 0.9900 . ?
C00N H00T 0.9500 . ?
C00N C00T 1.396(3) . ?
C00O H00U 0.9500 . ?
C00P H00V 0.9500 . ?
C00P C00Q 1.379(4) . ?
C00Q H00W 0.9500 . ?
C00R H00X 0.9500 . ?
C00R C00S 1.369(4) . ?
C00S H00Y 0.9500 . ?
C00S C00T 1.381(4) . ?
C00T H00Z 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
Br02 Mn1 Br01 102.261(14) . . ?
Br03 Mn1 Br01 111.345(15) . . ?
Br03 Mn1 Br02 110.714(15) . . ?
Br04 Mn1 Br01 113.656(15) . . ?
Br04 Mn1 Br02 110.456(16) . . ?
Br04 Mn1 Br03 108.336(15) . . ?
C008 P006 C00E 109.77(10) . . ?
C008 P006 C00F 107.92(10) . . ?
C008 P006 C00M 110.57(10) . . ?
C00E P006 C00M 108.10(10) . . ?
C00F P006 C00E 109.47(10) . . ?
C00F P006 C00M 110.99(11) . . ?
H00A N007 H00B 109.5 . . ?
H00A N007 H00C 109.5 . . ?
H00B N007 H00C 109.5 . . ?
C009 N007 H00A 109.5 . . ?
C009 N007 H00B 109.5 . . ?
C009 N007 H00C 109.5 . . ?
C00C C008 P006 117.47(17) . . ?
C00D C008 P006 122.21(16) . . ?
C00D C008 C00C 120.3(2) . . ?
N007 C009 H00D 109.4 . . ?
N007 C009 H00E 109.4 . . ?
N007 C009 C00A 111.37(18) . . ?
H00D C009 H00E 108.0 . . ?
C00A C009 H00D 109.4 . . ?
C00A C009 H00E 109.4 . . ?
C009 C00A H00F 109.2 . . ?
C009 C00A H00G 109.2 . . ?
C009 C00A C00H 112.21(18) . . ?
H00F C00A H00G 107.9 . . ?
C00H C00A H00F 109.2 . . ?
C00H C00A H00G 109.2 . . ?
C00E C00B H00H 119.9 . . ?
C00G C00B H00H 119.9 . . ?
C00G C00B C00E 120.3(2) . . ?
C008 C00C H00I 120.3 . . ?
C00O C00C C008 119.4(2) . . ?
C00O C00C H00I 120.3 . . ?
C008 C00D H00J 120.1 . . ?
C00K C00D C008 119.9(2) . . ?
C00K C00D H00J 120.1 . . ?
C00B C00E P006 119.82(16) . . ?
C00B C00E C00I 120.0(2) . . ?
C00I C00E P006 119.99(17) . . ?
C00J C00F P006 118.51(18) . . ?
C00N C00F P006 121.80(16) . . ?
C00N C00F C00J 119.7(2) . . ?
C00B C00G H00K 120.2 . . ?
C00B C00G C00P 119.6(2) . . ?
C00P C00G H00K 120.2 . . ?
C00A C00H H00L 109.5 . . ?
C00A C00H H00M 109.5 . . ?
H00L C00H H00M 108.0 . . ?
C00M C00H C00A 110.90(17) . . ?
C00M C00H H00L 109.5 . . ?
C00M C00H H00M 109.5 . . ?
C00E C00I H00N 120.5 . . ?
C00Q C00I C00E 119.0(2) . . ?
C00Q C00I H00N 120.5 . . ?
C00F C00J H00O 120.4 . . ?
C00R C00J C00F 119.2(2) . . ?
C00R C00J H00O 120.4 . . ?
C00D C00K H00P 120.1 . . ?
C00L C00K C00D 119.8(2) . . ?
C00L C00K H00P 120.1 . . ?
C00K C00L H00Q 119.5 . . ?
C00K C00L C00O 120.9(2) . . ?
C00O C00L H00Q 119.5 . . ?
P006 C00M H00R 108.2 . . ?
P006 C00M H00S 108.2 . . ?
C00H C00M P006 116.54(14) . . ?
C00H C00M H00R 108.2 . . ?
C00H C00M H00S 108.2 . . ?
H00R C00M H00S 107.3 . . ?
C00F C00N H00T 120.0 . . ?
C00F C00N C00T 119.9(2) . . ?
C00T C00N H00T 120.0 . . ?
C00C C00O H00U 120.1 . . ?
C00L C00O C00C 119.8(2) . . ?
C00L C00O H00U 120.1 . . ?
C00G C00P H00V 119.9 . . ?
C00Q C00P C00G 120.3(2) . . ?
C00Q C00P H00V 119.9 . . ?
C00I C00Q H00W 119.6 . . ?
C00P C00Q C00I 120.7(2) . . ?
C00P C00Q H00W 119.6 . . ?
C00J C00R H00X 119.4 . . ?
C00S C00R C00J 121.2(2) . . ?
C00S C00R H00X 119.4 . . ?
C00R C00S H00Y 120.1 . . ?
C00R C00S C00T 119.9(2) . . ?
C00T C00S H00Y 120.1 . . ?
C00N C00T H00Z 120.0 . . ?
C00S C00T C00N 120.1(3) . . ?
C00S C00T H00Z 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
P006 C008 C00C C00O 176.33(15) . . . . ?
P006 C008 C00D C00K -177.68(16) . . . . ?
P006 C00E C00I C00Q 176.58(17) . . . . ?
P006 C00F C00J C00R -178.79(18) . . . . ?
P006 C00F C00N C00T 178.1(2) . . . . ?
N007 C009 C00A C00H 165.99(18) . . . . ?
C008 P006 C00E C00B -39.8(2) . . . . ?
C008 P006 C00E C00I 144.73(18) . . . . ?
C008 P006 C00F C00J 66.46(19) . . . . ?
C008 P006 C00F C00N -112.3(2) . . . . ?
C008 P006 C00M C00H 40.8(2) . . . . ?
C008 C00C C00O C00L 1.3(3) . . . . ?
C008 C00D C00K C00L 1.6(3) . . . . ?
C009 C00A C00H C00M -70.2(3) . . . . ?
C00A C00H C00M P006 -171.75(16) . . . . ?
C00B C00E C00I C00Q 1.1(3) . . . . ?
C00B C00G C00P C00Q -0.2(4) . . . . ?
C00C C008 C00D C00K -0.6(3) . . . . ?
C00D C008 C00C C00O -0.9(3) . . . . ?
C00D C00K C00L C00O -1.2(4) . . . . ?
C00E P006 C008 C00C 159.31(15) . . . . ?
C00E P006 C008 C00D -23.56(19) . . . . ?
C00E P006 C00F C00J -52.98(19) . . . . ?
C00E P006 C00F C00N 128.30(19) . . . . ?
C00E P006 C00M C00H 161.02(17) . . . . ?
C00E C00B C00G C00P 0.8(3) . . . . ?
C00E C00I C00Q C00P -0.5(4) . . . . ?
C00F P006 C008 C00C 40.06(18) . . . . ?
C00F P006 C008 C00D -142.80(17) . . . . ?
C00F P006 C00E C00B 78.5(2) . . . . ?
C00F P006 C00E C00I -96.98(19) . . . . ?
C00F P006 C00M C00H -78.91(19) . . . . ?
C00F C00J C00R C00S 0.7(4) . . . . ?
C00F C00N C00T C00S 0.8(4) . . . . ?
C00G C00B C00E P006 -176.76(17) . . . . ?
C00G C00B C00E C00I -1.3(3) . . . . ?
C00G C00P C00Q C00I 0.0(4) . . . . ?
C00J C00F C00N C00T -0.7(4) . . . . ?
C00J C00R C00S C00T -0.6(4) . . . . ?
C00K C00L C00O C00C -0.3(3) . . . . ?
C00M P006 C008 C00C -81.51(17) . . . . ?
C00M P006 C008 C00D 95.63(18) . . . . ?
C00M P006 C00E C00B -160.47(18) . . . . ?
C00M P006 C00E C00I 24.0(2) . . . . ?
C00M P006 C00F C00J -172.23(17) . . . . ?
C00M P006 C00F C00N 9.0(2) . . . . ?
C00N C00F C00J C00R 0.0(3) . . . . ?
C00R C00S C00T C00N -0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.846
_oxdiff_exptl_absorpt_empirical_full_min 0.712
####################################################################### 
# 
# 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_a24010901a0411_3_403_00_auto
_database_code_depnum_ccdc_archive 'CCDC 2379305'
loop_
_audit_author_name
_audit_author_address
'Jinghua Chen'
;Sun yat sen University
China
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C24 H30 N P'
_chemical_formula_sum            'C24 H30 Br4 Mn N P'
_chemical_formula_weight         738.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0324(6)
_cell_length_b                   12.1492(6)
_cell_length_c                   18.6523(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.893(4)
_cell_angle_gamma                90
_cell_volume                     2900.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3258
_cell_measurement_temperature    402.99(10)
_cell_measurement_theta_max      24.8350
_cell_measurement_theta_min      2.9680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.906
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      403.15
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 106.00   1.00   25.00    --    0.27  38.00 -90.00   40
  2  ω    -39.00 -13.00   1.00   25.00    --    0.27  77.00 120.00   26
  3  ω    -72.00 -21.00   1.00   25.00    --    0.27  38.00 -90.00   51
  4  ω    -15.00  34.00   1.00   25.00    --  -29.51 -99.00 -30.00   49
  5  ω     84.00 125.00   1.00   25.00    --   30.06  77.00  30.00   41
  6  ω    110.00 136.00   1.00   25.00    --   30.06  77.00 150.00   26
  7  ω    -24.00   3.00   1.00   25.00    --   30.06  77.00-120.00   27
  8  ω    -77.00  91.00   1.00   25.00    --   30.06 -57.00  30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2872
_reflns_number_total             6387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6387
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N007-H007
 0.87 with sigma of 0.01
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00C(H00C,H00D), C00D(H00E,H00F), C00F(H00H,H00I)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00G), C00G(H00J), C00H(H00K), C00I(H00L), C00J(H00M), C00K(H00N),
 C00L(H00O), C00M(H00P), C00N(H00Q), C00O(H00R), C00P(H00S), C00Q(H00T),
 C00R(H00U), C00T(H00Y), C00U(H00Z)
2.c Idealised Me refined as rotating group:
 C00S(H00V,H00W,H00X), C00V(H00,H,HA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.14894(6) 0.78316(8) 0.71909(4) 0.0799(3) Uani 1 1 d . . . . .
Br02 Br 0.12561(7) 0.65963(9) 0.51535(4) 0.0978(4) Uani 1 1 d . . . . .
Br03 Br 0.40794(7) 0.74723(11) 0.63004(5) 0.1226(5) Uani 1 1 d . . . . .
Mn1 Mn 0.22056(8) 0.79958(10) 0.60147(5) 0.0663(4) Uani 1 1 d . . . . .
Br05 Br 0.19531(10) 0.99443(9) 0.56343(5) 0.1225(5) Uani 1 1 d . . . . .
P006 P 0.68007(14) 0.45109(16) 0.82063(9) 0.0566(5) Uani 1 1 d . . . . .
N007 N 0.3644(5) 0.8683(6) 0.8202(3) 0.0696(17) Uani 1 1 d D . . . .
C008 C 0.7041(5) 0.3224(6) 0.8663(3) 0.0524(17) Uani 1 1 d . . . . .
C009 C 0.8005(5) 0.5266(6) 0.8361(4) 0.0563(18) Uani 1 1 d . . . . .
C00A C 0.6380(5) 0.4263(6) 0.7243(3) 0.0556(17) Uani 1 1 d . . . . .
C00B C 0.5802(5) 0.5252(6) 0.8546(4) 0.0609(19) Uani 1 1 d . . . . .
H00A H 0.513425 0.489667 0.837385 0.073 Uiso 1 1 calc R U . . .
H00B H 0.594457 0.521634 0.907536 0.073 Uiso 1 1 calc R U . . .
C00C C 0.4709(5) 0.6973(6) 0.8421(4) 0.066(2) Uani 1 1 d . . . . .
H00C H 0.412853 0.661027 0.810811 0.079 Uiso 1 1 calc R U . . .
H00D H 0.463173 0.686875 0.892413 0.079 Uiso 1 1 calc R U . . .
C00D C 0.5724(6) 0.6468(6) 0.8309(4) 0.069(2) Uani 1 1 d . . . . .
H00E H 0.630414 0.687536 0.858901 0.083 Uiso 1 1 calc R U . . .
H00F H 0.577164 0.651940 0.779699 0.083 Uiso 1 1 calc R U . . .
C00E C 0.8015(6) 0.2743(6) 0.8770(4) 0.068(2) Uani 1 1 d . . . . .
H00G H 0.856515 0.310608 0.861865 0.081 Uiso 1 1 calc R U . . .
C00F C 0.4694(5) 0.8184(6) 0.8247(4) 0.069(2) Uani 1 1 d . . . . .
H00H H 0.518700 0.856156 0.862112 0.083 Uiso 1 1 calc R U . . .
H00I H 0.491883 0.828931 0.778505 0.083 Uiso 1 1 calc R U . . .
C00G C 0.6242(6) 0.2664(7) 0.8901(4) 0.075(2) Uani 1 1 d . . . . .
H00J H 0.558271 0.298229 0.884597 0.089 Uiso 1 1 calc R U . . .
C00H C 0.8416(6) 0.5711(6) 0.7800(4) 0.070(2) Uani 1 1 d . . . . .
H00K H 0.804694 0.566661 0.732224 0.085 Uiso 1 1 calc R U . . .
C00I C 0.7392(7) 0.1193(7) 0.9328(4) 0.078(2) Uani 1 1 d . . . . .
H00L H 0.752094 0.051631 0.956082 0.094 Uiso 1 1 calc R U . . .
C00J C 0.8177(6) 0.1736(7) 0.9098(4) 0.076(2) Uani 1 1 d . . . . .
H00M H 0.883785 0.141823 0.916403 0.092 Uiso 1 1 calc R U . . .
C00K C 0.5399(6) 0.4579(6) 0.6870(4) 0.069(2) Uani 1 1 d . . . . .
H00N H 0.493488 0.493645 0.711399 0.083 Uiso 1 1 calc R U . . .
C00L C 0.6413(7) 0.1633(7) 0.9221(4) 0.079(2) Uani 1 1 d . . . . .
H00O H 0.586672 0.124734 0.936080 0.095 Uiso 1 1 calc R U . . .
C00M C 0.8529(6) 0.5391(6) 0.9070(4) 0.073(2) Uani 1 1 d . . . . .
H00P H 0.823942 0.512410 0.945482 0.087 Uiso 1 1 calc R U . . .
C00N C 0.6736(7) 0.3491(7) 0.6131(5) 0.082(2) Uani 1 1 d . . . . .
H00Q H 0.717910 0.311248 0.588089 0.098 Uiso 1 1 calc R U . . .
C00O C 0.9368(7) 0.6219(7) 0.7944(5) 0.086(2) Uani 1 1 d . . . . .
H00R H 0.964906 0.650666 0.756090 0.103 Uiso 1 1 calc R U . . .
C00P C 0.7046(6) 0.3706(6) 0.6869(4) 0.072(2) Uani 1 1 d . . . . .
H00S H 0.770038 0.347736 0.711341 0.087 Uiso 1 1 calc R U . . .
C00Q C 0.5122(7) 0.4359(7) 0.6139(4) 0.083(2) Uani 1 1 d . . . . .
H00T H 0.446759 0.457444 0.588850 0.099 Uiso 1 1 calc R U . . .
C00R C 0.9907(6) 0.6311(7) 0.8637(6) 0.088(3) Uani 1 1 d . . . . .
H00U H 1.056239 0.664170 0.873044 0.105 Uiso 1 1 calc R U . . .
C00S C 0.3268(7) 0.8634(8) 0.8899(4) 0.107(3) Uani 1 1 d . . . . .
H00V H 0.330649 0.788957 0.907395 0.161 Uiso 1 1 calc R U . . .
H00W H 0.255614 0.888295 0.882425 0.161 Uiso 1 1 calc R U . . .
H00X H 0.369474 0.909803 0.925114 0.161 Uiso 1 1 calc R U . . .
C00T C 0.5788(9) 0.3831(8) 0.5772(4) 0.090(3) Uani 1 1 d . . . . .
H00Y H 0.558995 0.370333 0.527331 0.108 Uiso 1 1 calc R U . . .
C00U C 0.9473(7) 0.5907(7) 0.9203(5) 0.090(3) Uani 1 1 d . . . . .
H00Z H 0.982858 0.598800 0.968167 0.108 Uiso 1 1 calc R U . . .
C00V C 0.3599(7) 0.9837(7) 0.7922(5) 0.110(3) Uani 1 1 d . . . . .
H00 H 0.404374 1.029752 0.826686 0.165 Uiso 1 1 calc R U . . .
H H 0.289308 1.010232 0.785619 0.165 Uiso 1 1 calc R U . . .
HA H 0.382992 0.985424 0.746305 0.165 Uiso 1 1 calc R U . . .
H007 H 0.326(6) 0.826(6) 0.789(4) 0.13(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Mn1 2.5492(13) . ?
Br02 Mn1 2.5002(14) . ?
Br03 Mn1 2.4820(14) . ?
Mn1 Br05 2.4753(16) . ?
P006 C008 1.779(7) . ?
P006 C009 1.793(7) . ?
P006 C00A 1.803(6) . ?
P006 C00B 1.794(6) . ?
N007 C00F 1.484(9) . ?
N007 C00S 1.474(9) . ?
N007 C00V 1.494(10) . ?
N007 H007 0.867(10) . ?
C008 C00E 1.378(9) . ?
C008 C00G 1.386(9) . ?
C009 C00H 1.375(9) . ?
C009 C00M 1.377(9) . ?
C00A C00K 1.390(9) . ?
C00A C00P 1.389(9) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00B C00D 1.540(9) . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00C C00D 1.508(9) . ?
C00C C00F 1.507(10) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00E H00G 0.9300 . ?
C00E C00J 1.367(10) . ?
C00F H00H 0.9700 . ?
C00F H00I 0.9700 . ?
C00G H00J 0.9300 . ?
C00G C00L 1.386(10) . ?
C00H H00K 0.9300 . ?
C00H C00O 1.366(10) . ?
C00I H00L 0.9300 . ?
C00I C00J 1.354(10) . ?
C00I C00L 1.362(10) . ?
C00J H00M 0.9300 . ?
C00K H00N 0.9300 . ?
C00K C00Q 1.368(10) . ?
C00L H00O 0.9300 . ?
C00M H00P 0.9300 . ?
C00M C00U 1.361(10) . ?
C00N H00Q 0.9300 . ?
C00N C00P 1.384(10) . ?
C00N C00T 1.353(11) . ?
C00O H00R 0.9300 . ?
C00O C00R 1.355(10) . ?
C00P H00S 0.9300 . ?
C00Q H00T 0.9300 . ?
C00Q C00T 1.363(11) . ?
C00R H00U 0.9300 . ?
C00R C00U 1.379(11) . ?
C00S H00V 0.9600 . ?
C00S H00W 0.9600 . ?
C00S H00X 0.9600 . ?
C00T H00Y 0.9300 . ?
C00U H00Z 0.9300 . ?
C00V H00 0.9600 . ?
C00V H 0.9600 . ?
C00V HA 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br02 Mn1 Br01 106.41(5) . . ?
Br03 Mn1 Br01 107.49(5) . . ?
Br03 Mn1 Br02 108.12(6) . . ?
Br05 Mn1 Br01 105.73(5) . . ?
Br05 Mn1 Br02 116.32(5) . . ?
Br05 Mn1 Br03 112.26(6) . . ?
C008 P006 C009 107.6(3) . . ?
C008 P006 C00A 108.9(3) . . ?
C008 P006 C00B 110.2(3) . . ?
C009 P006 C00A 109.8(3) . . ?
C009 P006 C00B 111.0(3) . . ?
C00B P006 C00A 109.4(3) . . ?
C00F N007 C00V 112.3(7) . . ?
C00F N007 H007 102(6) . . ?
C00S N007 C00F 113.0(6) . . ?
C00S N007 C00V 110.4(7) . . ?
C00S N007 H007 109(6) . . ?
C00V N007 H007 110(6) . . ?
C00E C008 P006 121.1(6) . . ?
C00E C008 C00G 118.2(7) . . ?
C00G C008 P006 120.7(6) . . ?
C00H C009 P006 122.3(5) . . ?
C00H C009 C00M 119.6(7) . . ?
C00M C009 P006 118.1(5) . . ?
C00K C00A P006 122.0(6) . . ?
C00P C00A P006 118.8(5) . . ?
C00P C00A C00K 119.2(7) . . ?
P006 C00B H00A 109.0 . . ?
P006 C00B H00B 109.0 . . ?
H00A C00B H00B 107.8 . . ?
C00D C00B P006 113.1(5) . . ?
C00D C00B H00A 109.0 . . ?
C00D C00B H00B 109.0 . . ?
H00C C00C H00D 108.2 . . ?
C00D C00C H00C 109.6 . . ?
C00D C00C H00D 109.6 . . ?
C00F C00C H00C 109.6 . . ?
C00F C00C H00D 109.6 . . ?
C00F C00C C00D 110.1(6) . . ?
C00B C00D H00E 109.4 . . ?
C00B C00D H00F 109.4 . . ?
C00C C00D C00B 111.2(6) . . ?
C00C C00D H00E 109.4 . . ?
C00C C00D H00F 109.4 . . ?
H00E C00D H00F 108.0 . . ?
C008 C00E H00G 119.8 . . ?
C00J C00E C008 120.4(7) . . ?
C00J C00E H00G 119.8 . . ?
N007 C00F C00C 112.7(6) . . ?
N007 C00F H00H 109.0 . . ?
N007 C00F H00I 109.0 . . ?
C00C C00F H00H 109.0 . . ?
C00C C00F H00I 109.0 . . ?
H00H C00F H00I 107.8 . . ?
C008 C00G H00J 119.6 . . ?
C008 C00G C00L 120.8(7) . . ?
C00L C00G H00J 119.6 . . ?
C009 C00H H00K 120.1 . . ?
C00O C00H C009 119.9(8) . . ?
C00O C00H H00K 120.1 . . ?
C00J C00I H00L 119.8 . . ?
C00J C00I C00L 120.3(8) . . ?
C00L C00I H00L 119.8 . . ?
C00E C00J H00M 119.5 . . ?
C00I C00J C00E 121.0(8) . . ?
C00I C00J H00M 119.5 . . ?
C00A C00K H00N 120.4 . . ?
C00Q C00K C00A 119.2(8) . . ?
C00Q C00K H00N 120.4 . . ?
C00G C00L H00O 120.4 . . ?
C00I C00L C00G 119.2(8) . . ?
C00I C00L H00O 120.4 . . ?
C009 C00M H00P 120.2 . . ?
C00U C00M C009 119.6(7) . . ?
C00U C00M H00P 120.2 . . ?
C00P C00N H00Q 119.9 . . ?
C00T C00N H00Q 119.9 . . ?
C00T C00N C00P 120.2(8) . . ?
C00H C00O H00R 119.6 . . ?
C00R C00O C00H 120.9(8) . . ?
C00R C00O H00R 119.6 . . ?
C00A C00P H00S 120.1 . . ?
C00N C00P C00A 119.9(7) . . ?
C00N C00P H00S 120.1 . . ?
C00K C00Q H00T 119.3 . . ?
C00T C00Q C00K 121.3(8) . . ?
C00T C00Q H00T 119.3 . . ?
C00O C00R H00U 120.4 . . ?
C00O C00R C00U 119.2(8) . . ?
C00U C00R H00U 120.4 . . ?
N007 C00S H00V 109.5 . . ?
N007 C00S H00W 109.5 . . ?
N007 C00S H00X 109.5 . . ?
H00V C00S H00W 109.5 . . ?
H00V C00S H00X 109.5 . . ?
H00W C00S H00X 109.5 . . ?
C00N C00T C00Q 120.2(8) . . ?
C00N C00T H00Y 119.9 . . ?
C00Q C00T H00Y 119.9 . . ?
C00M C00U C00R 120.8(8) . . ?
C00M C00U H00Z 119.6 . . ?
C00R C00U H00Z 119.6 . . ?
N007 C00V H00 109.5 . . ?
N007 C00V H 109.5 . . ?
N007 C00V HA 109.5 . . ?
H00 C00V H 109.5 . . ?
H00 C00V HA 109.5 . . ?
H C00V HA 109.5 . . ?

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
P006 C008 C00E C00J -177.6(6) . . . . ?
P006 C008 C00G C00L 176.4(6) . . . . ?
P006 C009 C00H C00O -175.9(6) . . . . ?
P006 C009 C00M C00U 176.4(6) . . . . ?
P006 C00A C00K C00Q -179.4(6) . . . . ?
P006 C00A C00P C00N 179.1(6) . . . . ?
P006 C00B C00D C00C 164.3(5) . . . . ?
C008 P006 C009 C00H 127.5(6) . . . . ?
C008 P006 C009 C00M -52.2(7) . . . . ?
C008 P006 C00A C00K 117.7(6) . . . . ?
C008 P006 C00A C00P -60.1(6) . . . . ?
C008 P006 C00B C00D 167.0(5) . . . . ?
C008 C00E C00J C00I -0.5(12) . . . . ?
C008 C00G C00L C00I 2.8(11) . . . . ?
C009 P006 C008 C00E -28.5(7) . . . . ?
C009 P006 C008 C00G 153.4(6) . . . . ?
C009 P006 C00A C00K -124.7(6) . . . . ?
C009 P006 C00A C00P 57.5(6) . . . . ?
C009 P006 C00B C00D 47.9(6) . . . . ?
C009 C00H C00O C00R -1.3(13) . . . . ?
C009 C00M C00U C00R 0.3(13) . . . . ?
C00A P006 C008 C00E 90.4(6) . . . . ?
C00A P006 C008 C00G -87.7(6) . . . . ?
C00A P006 C009 C00H 9.2(7) . . . . ?
C00A P006 C009 C00M -170.5(6) . . . . ?
C00A P006 C00B C00D -73.4(6) . . . . ?
C00A C00K C00Q C00T 0.4(12) . . . . ?
C00B P006 C008 C00E -149.6(6) . . . . ?
C00B P006 C008 C00G 32.3(6) . . . . ?
C00B P006 C009 C00H -111.9(6) . . . . ?
C00B P006 C009 C00M 68.5(7) . . . . ?
C00B P006 C00A C00K -2.8(7) . . . . ?
C00B P006 C00A C00P 179.4(6) . . . . ?
C00D C00C C00F N007 168.4(6) . . . . ?
C00E C008 C00G C00L -1.7(10) . . . . ?
C00F C00C C00D C00B 175.1(6) . . . . ?
C00G C008 C00E C00J 0.5(10) . . . . ?
C00H C009 C00M C00U -3.2(12) . . . . ?
C00H C00O C00R C00U -1.6(14) . . . . ?
C00J C00I C00L C00G -2.7(12) . . . . ?
C00K C00A C00P C00N 1.2(11) . . . . ?
C00K C00Q C00T C00N 1.4(13) . . . . ?
C00L C00I C00J C00E 1.5(12) . . . . ?
C00M C009 C00H C00O 3.7(12) . . . . ?
C00O C00R C00U C00M 2.1(13) . . . . ?
C00P C00A C00K C00Q -1.6(11) . . . . ?
C00P C00N C00T C00Q -1.8(13) . . . . ?
C00S N007 C00F C00C 62.9(9) . . . . ?
C00T C00N C00P C00A 0.6(12) . . . . ?
C00V N007 C00F C00C -171.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_a24031104a0084_auto
_database_code_depnum_ccdc_archive 'CCDC 2379302'
loop_
_audit_author_name
_audit_author_address
'Jing-Hua Chen'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C24 H30 N P'
_chemical_formula_sum            'C24 H29.50 Br2 N P'
_chemical_formula_weight         522.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHPBrN
_chemical_oxdiff_usercomment     1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.4156(19)
_cell_length_b                   14.9303(8)
_cell_length_c                   11.6527(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.431(6)
_cell_angle_gamma                90
_cell_volume                     4675.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6008
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.0580
_cell_measurement_theta_min      2.9110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  52.00   1.00   50.00    --   19.90 -77.00   0.00   26
  2  ω     -5.00  91.00   1.00   50.00    --   19.90  38.00-120.00   96
  3  ω     12.00  46.00   1.00   50.00    --   19.90 -72.00  89.00   34
  4  ω    -17.00  47.00   1.00   50.00    --   19.90 -57.00  30.00   64
  5  ω    -29.00  21.00   1.00   50.00    --   19.90 -77.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007780000
_diffrn_orient_matrix_UB_12      -0.0345594000
_diffrn_orient_matrix_UB_13      -0.0420768000
_diffrn_orient_matrix_UB_21      0.0224754000
_diffrn_orient_matrix_UB_22      0.0161770000
_diffrn_orient_matrix_UB_23      -0.0137979000
_diffrn_orient_matrix_UB_31      0.0138258000
_diffrn_orient_matrix_UB_32      -0.0282770000
_diffrn_orient_matrix_UB_33      0.0435505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           69.88
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7069
_reflns_number_total             10305
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+0.8890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00l,H00m), C00M(H00n,H00r), C00N(H00a,H00b), C00R(H00s,H00w), C00X(H00c,
 H00d), C00Z(H00z,H), C012(H01a,H01b), C019(H01c,H01d)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00x), C00Y(H00Y), C010(H010), C011(H011), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01A(H01k),
 C01B(H01l), C01C(H01m), C01D(H01n), C01E(H01o), C01F(H01p), C01G(H01q)
2.d Idealised Me refined as rotating group:
 C01H(H01e,H01f,H01g), C01I(H01h,H01i,H01j), C01J(H01r,H01s,H01t), C01K(H01u,
 H01v,H01w)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.32258(2) 0.74732(3) 0.63091(4) 0.03275(12) Uani 1 1 d . . . . .
Br02 Br -0.01011(2) 0.98639(3) 0.74423(4) 0.03459(13) Uani 1 1 d . . . . .
Br03 Br 0.51456(2) 0.01856(3) 0.75205(4) 0.03508(13) Uani 1 1 d . . . . .
Br04 Br 0.17775(2) 0.27478(3) 0.82798(4) 0.03717(13) Uani 1 1 d . . . . .
P005 P 0.13331(4) 0.59832(6) 0.55408(8) 0.0195(2) Uani 1 1 d . . . . .
P006 P 0.36644(4) 0.40787(6) 0.43091(9) 0.0209(2) Uani 1 1 d . . . . .
N007 N 0.40977(15) 0.7956(2) 0.4990(3) 0.0391(10) Uani 1 1 d . . . . .
H007 H 0.381670 0.760274 0.519306 0.047 Uiso 1 1 calc R U . . .
N008 N 0.08944(16) 0.2124(2) 0.6199(3) 0.0362(10) Uani 1 1 d . . . . .
C009 C 0.10161(15) 0.7038(2) 0.5421(3) 0.0193(9) Uani 1 1 d . . . . .
C00A C 0.16992(16) 0.5912(2) 0.4427(3) 0.0197(9) Uani 1 1 d . . . . .
C00B C 0.32985(15) 0.4112(2) 0.2849(3) 0.0203(9) Uani 1 1 d . . . . .
C00C C 0.17057(15) 0.5964(2) 0.6987(3) 0.0198(9) Uani 1 1 d . . . . .
C00D C 0.39586(15) 0.2999(2) 0.4519(3) 0.0207(9) Uani 1 1 d . . . . .
C00E C 0.22124(16) 0.5982(2) 0.4686(3) 0.0236(9) Uani 1 1 d . . . . .
H00E H 0.238427 0.602333 0.547616 0.028 Uiso 1 1 calc R U . . .
C00F C 0.20719(17) 0.6621(2) 0.7315(3) 0.0268(10) Uani 1 1 d . . . . .
H00F H 0.212806 0.705440 0.675810 0.032 Uiso 1 1 calc R U . . .
C00G C 0.42332(16) 0.2806(2) 0.5632(3) 0.0248(9) Uani 1 1 d . . . . .
H00G H 0.426849 0.324322 0.623494 0.030 Uiso 1 1 calc R U . . .
C00H C 0.08176(16) 0.8496(2) 0.4571(3) 0.0269(10) Uani 1 1 d . . . . .
H00H H 0.083988 0.892893 0.398562 0.032 Uiso 1 1 calc R U . . .
C00I C 0.14467(17) 0.5837(2) 0.3262(3) 0.0252(9) Uani 1 1 d . . . . .
H00I H 0.109479 0.577846 0.308333 0.030 Uiso 1 1 calc R U . . .
C00J C 0.05398(16) 0.8675(2) 0.5409(3) 0.0250(9) Uani 1 1 d . . . . .
H00J H 0.037627 0.923580 0.540718 0.030 Uiso 1 1 calc R U . . .
C00K C 0.07280(16) 0.7226(3) 0.6256(3) 0.0258(10) Uani 1 1 d . . . . .
H00K H 0.069195 0.678780 0.682523 0.031 Uiso 1 1 calc R U . . .
C00L C 0.39695(15) 0.5883(2) 0.4208(3) 0.0245(9) Uani 1 1 d . . . . .
H00L H 0.377106 0.591710 0.340116 0.029 Uiso 1 1 calc R U . . .
H00M H 0.375645 0.608066 0.475439 0.029 Uiso 1 1 calc R U . . .
C00M C 0.42812(17) 0.7464(2) 0.4039(3) 0.0272(10) Uani 1 1 d . . . . .
H00N H 0.457579 0.778180 0.386952 0.033 Uiso 1 1 calc R U . . .
H00R H 0.401922 0.748096 0.332028 0.033 Uiso 1 1 calc R U . . .
C00N C 0.08691(15) 0.5123(2) 0.5336(3) 0.0236(9) Uani 1 1 d . . . . .
H00A H 0.068014 0.516947 0.597444 0.028 Uiso 1 1 calc R U . . .
H00B H 0.063321 0.524067 0.459075 0.028 Uiso 1 1 calc R U . . .
C00O C 0.10652(16) 0.7682(2) 0.4581(3) 0.0230(9) Uani 1 1 d . . . . .
H00O H 0.126627 0.756461 0.402133 0.028 Uiso 1 1 calc R U . . .
C00P C 0.16187(16) 0.5349(2) 0.7824(3) 0.0255(10) Uani 1 1 d . . . . .
H00P H 0.136628 0.490870 0.762374 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.18997(17) 0.5382(3) 0.8944(3) 0.0291(10) Uani 1 1 d . . . . .
H00Q H 0.184052 0.496165 0.951302 0.035 Uiso 1 1 calc R U . . .
C00R C 0.41415(15) 0.4912(2) 0.4490(3) 0.0236(9) Uani 1 1 d . . . . .
H00S H 0.432536 0.489054 0.531147 0.028 Uiso 1 1 calc R U . . .
H00W H 0.437884 0.475036 0.398490 0.028 Uiso 1 1 calc R U . . .
C00S C 0.32876(16) 0.4164(2) 0.5403(3) 0.0245(10) Uani 1 1 d . . . . .
C00T C 0.04972(16) 0.8042(3) 0.6256(3) 0.0274(10) Uani 1 1 d . . . . .
H00T H 0.030813 0.817299 0.683611 0.033 Uiso 1 1 calc R U . . .
C00U C 0.23498(17) 0.6645(3) 0.8430(3) 0.0294(10) Uani 1 1 d . . . . .
H00U H 0.259950 0.708914 0.864214 0.035 Uiso 1 1 calc R U . . .
C00V C 0.22232(17) 0.5938(2) 0.2634(3) 0.0280(10) Uani 1 1 d . . . . .
H00V H 0.240445 0.596225 0.201950 0.034 Uiso 1 1 calc R U . . .
C00W C 0.39054(17) 0.2363(2) 0.3622(3) 0.0270(10) Uani 1 1 d . . . . .
H00X H 0.371211 0.248929 0.286894 0.032 Uiso 1 1 calc R U . . .
C00X C 0.06094(17) 0.3530(3) 0.5058(4) 0.0306(10) Uani 1 1 d . . . . .
H00C H 0.040973 0.361705 0.567018 0.037 Uiso 1 1 calc R U . . .
H00D H 0.039818 0.369521 0.429680 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.44532(16) 0.1976(3) 0.5852(3) 0.0269(10) Uani 1 1 d . . . . .
H00Y H 0.463407 0.183537 0.661277 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.44214(16) 0.6495(3) 0.4324(4) 0.0300(10) Uani 1 1 d . . . . .
H00Z H 0.461590 0.645871 0.513471 0.036 Uiso 1 1 calc R U . . .
H H 0.463640 0.628170 0.379092 0.036 Uiso 1 1 calc R U . . .
C010 C 0.27901(18) 0.3946(3) 0.0552(4) 0.0348(11) Uani 1 1 d . . . . .
H010 H 0.261533 0.388044 -0.023303 0.042 Uiso 1 1 calc R U . . .
C011 C 0.17158(17) 0.5851(3) 0.2372(3) 0.0294(10) Uani 1 1 d . . . . .
H011 H 0.154807 0.579913 0.157911 0.035 Uiso 1 1 calc R U . . .
C012 C 0.07464(18) 0.2553(3) 0.5024(4) 0.0313(11) Uani 1 1 d . . . . .
H01A H 0.045875 0.222221 0.457018 0.038 Uiso 1 1 calc R U . . .
H01B H 0.102511 0.249359 0.460372 0.038 Uiso 1 1 calc R U . . .
C013 C 0.27965(17) 0.3894(3) 0.2612(4) 0.0298(10) Uani 1 1 d . . . . .
H013 H 0.262516 0.380490 0.323634 0.036 Uiso 1 1 calc R U . . .
C014 C 0.22655(17) 0.6020(3) 0.9245(4) 0.0311(11) Uani 1 1 d . . . . .
H014 H 0.246085 0.603056 1.001526 0.037 Uiso 1 1 calc R U . . .
C015 C 0.33537(17) 0.4855(3) 0.6217(3) 0.0295(10) Uani 1 1 d . . . . .
H015 H 0.360056 0.529969 0.620668 0.035 Uiso 1 1 calc R U . . .
C016 C 0.35486(17) 0.4264(2) 0.1928(3) 0.0274(10) Uani 1 1 d . . . . .
H016 H 0.389099 0.442243 0.208389 0.033 Uiso 1 1 calc R U . . .
C017 C 0.27036(18) 0.4238(3) 0.7078(4) 0.0383(12) Uani 1 1 d . . . . .
H017 H 0.250239 0.426506 0.765380 0.046 Uiso 1 1 calc R U . . .
C018 C 0.24736(17) 0.5992(3) 0.3783(3) 0.0293(10) Uani 1 1 d . . . . .
H018 H 0.282623 0.603662 0.395533 0.035 Uiso 1 1 calc R U . . .
C019 C 0.10588(16) 0.4157(2) 0.5306(4) 0.0267(10) Uani 1 1 d . . . . .
H01C H 0.125705 0.409484 0.468729 0.032 Uiso 1 1 calc R U . . .
H01D H 0.127408 0.400381 0.606764 0.032 Uiso 1 1 calc R U . . .
C01A C 0.44097(16) 0.1345(3) 0.4956(4) 0.0290(10) Uani 1 1 d . . . . .
H01K H 0.456603 0.077776 0.510527 0.035 Uiso 1 1 calc R U . . .
C01B C 0.41429(17) 0.1539(3) 0.3861(4) 0.0305(10) Uani 1 1 d . . . . .
H01L H 0.411933 0.110510 0.325539 0.037 Uiso 1 1 calc R U . . .
C01C C 0.32858(18) 0.4180(3) 0.0777(4) 0.0320(11) Uani 1 1 d . . . . .
H01M H 0.345033 0.428494 0.014510 0.038 Uiso 1 1 calc R U . . .
C01D C 0.29362(18) 0.3496(3) 0.5457(4) 0.0340(11) Uani 1 1 d . . . . .
H01N H 0.290213 0.300737 0.492394 0.041 Uiso 1 1 calc R U . . .
C01E C 0.25471(18) 0.3808(3) 0.1467(4) 0.0345(11) Uani 1 1 d . . . . .
H01O H 0.220439 0.365113 0.130693 0.041 Uiso 1 1 calc R U . . .
C01F C 0.30520(18) 0.4887(3) 0.7051(4) 0.0358(12) Uani 1 1 d . . . . .
H01P H 0.308961 0.536219 0.760362 0.043 Uiso 1 1 calc R U . . .
C01G C 0.26394(19) 0.3542(3) 0.6278(4) 0.0384(12) Uani 1 1 d . . . . .
H01Q H 0.239212 0.309916 0.629585 0.046 Uiso 1 1 calc R U . . .
C01H C 0.0500(2) 0.2190(4) 0.6910(4) 0.0570(16) Uani 1 1 d . . . . .
H01E H 0.046223 0.281643 0.712996 0.085 Uiso 1 1 calc R U . . .
H01F H 0.059337 0.182551 0.761850 0.085 Uiso 1 1 calc R U . . .
H01G H 0.018363 0.197243 0.644874 0.085 Uiso 1 1 calc R U . . .
C01I C 0.1040(2) 0.1184(3) 0.6063(5) 0.076(2) Uani 1 1 d . . . . .
H01H H 0.074577 0.083457 0.571007 0.113 Uiso 1 1 calc R U . . .
H01I H 0.118560 0.093411 0.683226 0.113 Uiso 1 1 calc R U . . .
H01J H 0.128543 0.115886 0.555587 0.113 Uiso 1 1 calc R U . . .
C01J C 0.4482(3) 0.8055(5) 0.6067(5) 0.106(3) Uani 1 1 d . . . . .
H01R H 0.459417 0.746121 0.636677 0.159 Uiso 1 1 calc R U . . .
H01S H 0.434081 0.837689 0.665879 0.159 Uiso 1 1 calc R U . . .
H01T H 0.476436 0.839255 0.589106 0.159 Uiso 1 1 calc R U . . .
C01K C 0.3894(3) 0.8831(3) 0.4505(6) 0.113(3) Uani 1 1 d . . . . .
H01U H 0.416114 0.919044 0.429077 0.170 Uiso 1 1 calc R U . . .
H01V H 0.375150 0.915128 0.509537 0.170 Uiso 1 1 calc R U . . .
H01W H 0.363379 0.872787 0.380836 0.170 Uiso 1 1 calc R U . . .
H008 H 0.119(2) 0.248(3) 0.655(5) 0.078(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P005 C009 1.790(4) . ?
P005 C00A 1.795(4) . ?
P005 C00C 1.789(4) . ?
P005 C00N 1.790(4) . ?
P006 C00B 1.796(4) . ?
P006 C00D 1.797(4) . ?
P006 C00R 1.787(4) . ?
P006 C00S 1.798(4) . ?
N007 H007 1.0000 . ?
N007 C00M 1.497(5) . ?
N007 C01J 1.477(7) . ?
N007 C01K 1.488(6) . ?
N008 C012 1.492(5) . ?
N008 C01H 1.491(6) . ?
N008 C01I 1.477(6) . ?
N008 H008 1.00(6) . ?
C009 C00K 1.399(5) . ?
C009 C00O 1.397(5) . ?
C00A C00E 1.383(5) . ?
C00A C00I 1.400(5) . ?
C00B C013 1.387(6) . ?
C00B C016 1.403(5) . ?
C00C C00F 1.401(5) . ?
C00C C00P 1.394(5) . ?
C00D C00G 1.394(5) . ?
C00D C00W 1.398(5) . ?
C00E H00E 0.9500 . ?
C00E C018 1.384(5) . ?
C00F H00F 0.9500 . ?
C00F C00U 1.370(6) . ?
C00G H00G 0.9500 . ?
C00G C00Y 1.379(5) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.379(5) . ?
C00H C00O 1.391(5) . ?
C00I H00I 0.9500 . ?
C00I C011 1.387(5) . ?
C00J H00J 0.9500 . ?
C00J C00T 1.388(5) . ?
C00K H00K 0.9500 . ?
C00K C00T 1.373(5) . ?
C00L H00L 0.9900 . ?
C00L H00M 0.9900 . ?
C00L C00R 1.540(5) . ?
C00L C00Z 1.524(5) . ?
C00M H00N 0.9900 . ?
C00M H00R 0.9900 . ?
C00M C00Z 1.516(5) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C019 1.535(5) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.379(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C014 1.377(6) . ?
C00R H00S 0.9900 . ?
C00R H00W 0.9900 . ?
C00S C015 1.388(5) . ?
C00S C01D 1.397(6) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C014 1.383(5) . ?
C00V H00V 0.9500 . ?
C00V C011 1.370(6) . ?
C00V C018 1.381(6) . ?
C00W H00X 0.9500 . ?
C00W C01B 1.394(5) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C00X C012 1.509(5) . ?
C00X C019 1.529(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C01A 1.394(5) . ?
C00Z H00Z 0.9900 . ?
C00Z H 0.9900 . ?
C010 H010 0.9500 . ?
C010 C01C 1.377(6) . ?
C010 C01E 1.380(6) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H013 0.9500 . ?
C013 C01E 1.379(6) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01F 1.396(5) . ?
C016 H016 0.9500 . ?
C016 C01C 1.396(6) . ?
C017 H017 0.9500 . ?
C017 C01F 1.365(6) . ?
C017 C01G 1.384(6) . ?
C018 H018 0.9500 . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C01A H01K 0.9500 . ?
C01A C01B 1.370(6) . ?
C01B H01L 0.9500 . ?
C01C H01M 0.9500 . ?
C01D H01N 0.9500 . ?
C01D C01G 1.375(5) . ?
C01E H01O 0.9500 . ?
C01F H01P 0.9500 . ?
C01G H01Q 0.9500 . ?
C01H H01E 0.9800 . ?
C01H H01F 0.9800 . ?
C01H H01G 0.9800 . ?
C01I H01H 0.9800 . ?
C01I H01I 0.9800 . ?
C01I H01J 0.9800 . ?
C01J H01R 0.9800 . ?
C01J H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01K H01U 0.9800 . ?
C01K H01V 0.9800 . ?
C01K H01W 0.9800 . ?

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
C009 P005 C00A 109.14(17) . . ?
C00C P005 C009 105.39(17) . . ?
C00C P005 C00A 112.55(19) . . ?
C00C P005 C00N 111.86(18) . . ?
C00N P005 C009 107.43(18) . . ?
C00N P005 C00A 110.20(18) . . ?
C00B P006 C00D 107.74(17) . . ?
C00B P006 C00S 112.2(2) . . ?
C00D P006 C00S 105.82(17) . . ?
C00R P006 C00B 110.55(18) . . ?
C00R P006 C00D 108.06(19) . . ?
C00R P006 C00S 112.14(18) . . ?
C00M N007 H007 107.7 . . ?
C01J N007 H007 107.7 . . ?
C01J N007 C00M 113.0(4) . . ?
C01J N007 C01K 112.7(5) . . ?
C01K N007 H007 107.7 . . ?
C01K N007 C00M 107.8(4) . . ?
C012 N008 H008 101(3) . . ?
C01H N008 C012 112.7(4) . . ?
C01H N008 H008 112(3) . . ?
C01I N008 C012 109.8(4) . . ?
C01I N008 C01H 111.3(4) . . ?
C01I N008 H008 110(3) . . ?
C00K C009 P005 117.0(3) . . ?
C00O C009 P005 123.2(3) . . ?
C00O C009 C00K 119.7(3) . . ?
C00E C00A P005 121.9(3) . . ?
C00E C00A C00I 120.2(4) . . ?
C00I C00A P005 117.8(3) . . ?
C013 C00B P006 121.9(3) . . ?
C013 C00B C016 120.1(4) . . ?
C016 C00B P006 117.6(3) . . ?
C00F C00C P005 119.4(3) . . ?
C00P C00C P005 121.7(3) . . ?
C00P C00C C00F 118.8(4) . . ?
C00G C00D P006 117.2(3) . . ?
C00G C00D C00W 120.8(4) . . ?
C00W C00D P006 122.0(3) . . ?
C00A C00E H00E 120.3 . . ?
C00A C00E C018 119.5(4) . . ?
C018 C00E H00E 120.3 . . ?
C00C C00F H00F 119.7 . . ?
C00U C00F C00C 120.7(4) . . ?
C00U C00F H00F 119.7 . . ?
C00D C00G H00G 120.2 . . ?
C00Y C00G C00D 119.6(4) . . ?
C00Y C00G H00G 120.2 . . ?
C00J C00H H00H 120.0 . . ?
C00J C00H C00O 120.0(4) . . ?
C00O C00H H00H 120.0 . . ?
C00A C00I H00I 120.3 . . ?
C011 C00I C00A 119.3(4) . . ?
C011 C00I H00I 120.3 . . ?
C00H C00J H00J 119.7 . . ?
C00H C00J C00T 120.6(4) . . ?
C00T C00J H00J 119.7 . . ?
C009 C00K H00K 119.9 . . ?
C00T C00K C009 120.1(4) . . ?
C00T C00K H00K 119.9 . . ?
H00L C00L H00M 108.2 . . ?
C00R C00L H00L 109.7 . . ?
C00R C00L H00M 109.7 . . ?
C00Z C00L H00L 109.7 . . ?
C00Z C00L H00M 109.7 . . ?
C00Z C00L C00R 109.7(3) . . ?
N007 C00M H00N 108.6 . . ?
N007 C00M H00R 108.6 . . ?
N007 C00M C00Z 114.5(3) . . ?
H00N C00M H00R 107.6 . . ?
C00Z C00M H00N 108.6 . . ?
C00Z C00M H00R 108.6 . . ?
P005 C00N H00A 108.2 . . ?
P005 C00N H00B 108.2 . . ?
H00A C00N H00B 107.4 . . ?
C019 C00N P005 116.2(3) . . ?
C019 C00N H00A 108.2 . . ?
C019 C00N H00B 108.2 . . ?
C009 C00O H00O 120.2 . . ?
C00H C00O C009 119.5(4) . . ?
C00H C00O H00O 120.2 . . ?
C00C C00P H00P 120.1 . . ?
C00Q C00P C00C 119.9(4) . . ?
C00Q C00P H00P 120.1 . . ?
C00P C00Q H00Q 119.7 . . ?
C014 C00Q C00P 120.5(4) . . ?
C014 C00Q H00Q 119.7 . . ?
P006 C00R H00S 108.2 . . ?
P006 C00R H00W 108.2 . . ?
C00L C00R P006 116.4(3) . . ?
C00L C00R H00S 108.2 . . ?
C00L C00R H00W 108.2 . . ?
H00S C00R H00W 107.3 . . ?
C015 C00S P006 121.5(3) . . ?
C015 C00S C01D 119.9(4) . . ?
C01D C00S P006 118.6(3) . . ?
C00J C00T H00T 120.0 . . ?
C00K C00T C00J 120.0(4) . . ?
C00K C00T H00T 120.0 . . ?
C00F C00U H00U 120.1 . . ?
C00F C00U C014 119.8(4) . . ?
C014 C00U H00U 120.1 . . ?
C011 C00V H00V 119.7 . . ?
C011 C00V C018 120.6(4) . . ?
C018 C00V H00V 119.7 . . ?
C00D C00W H00X 120.8 . . ?
C01B C00W C00D 118.4(4) . . ?
C01B C00W H00X 120.8 . . ?
H00C C00X H00D 107.7 . . ?
C012 C00X H00C 108.8 . . ?
C012 C00X H00D 108.8 . . ?
C012 C00X C019 113.7(4) . . ?
C019 C00X H00C 108.8 . . ?
C019 C00X H00D 108.8 . . ?
C00G C00Y H00Y 120.0 . . ?
C00G C00Y C01A 119.9(4) . . ?
C01A C00Y H00Y 120.0 . . ?
C00L C00Z H00Z 109.0 . . ?
C00L C00Z H 109.0 . . ?
C00M C00Z C00L 112.7(4) . . ?
C00M C00Z H00Z 109.0 . . ?
C00M C00Z H 109.0 . . ?
H00Z C00Z H 107.8 . . ?
C01C C010 H010 120.0 . . ?
C01C C010 C01E 120.0(4) . . ?
C01E C010 H010 120.0 . . ?
C00I C011 H011 119.9 . . ?
C00V C011 C00I 120.1(4) . . ?
C00V C011 H011 119.9 . . ?
N008 C012 C00X 114.5(3) . . ?
N008 C012 H01A 108.6 . . ?
N008 C012 H01B 108.6 . . ?
C00X C012 H01A 108.6 . . ?
C00X C012 H01B 108.6 . . ?
H01A C012 H01B 107.6 . . ?
C00B C013 H013 120.1 . . ?
C01E C013 C00B 119.8(4) . . ?
C01E C013 H013 120.1 . . ?
C00Q C014 C00U 120.3(4) . . ?
C00Q C014 H014 119.9 . . ?
C00U C014 H014 119.9 . . ?
C00S C015 H015 120.5 . . ?
C00S C015 C01F 119.1(4) . . ?
C01F C015 H015 120.5 . . ?
C00B C016 H016 120.6 . . ?
C01C C016 C00B 118.9(4) . . ?
C01C C016 H016 120.6 . . ?
C01F C017 H017 119.6 . . ?
C01F C017 C01G 120.9(4) . . ?
C01G C017 H017 119.6 . . ?
C00E C018 H018 119.9 . . ?
C00V C018 C00E 120.2(4) . . ?
C00V C018 H018 119.9 . . ?
C00N C019 H01C 110.0 . . ?
C00N C019 H01D 110.0 . . ?
C00X C019 C00N 108.4(3) . . ?
C00X C019 H01C 110.0 . . ?
C00X C019 H01D 110.0 . . ?
H01C C019 H01D 108.4 . . ?
C00Y C01A H01K 119.8 . . ?
C01B C01A C00Y 120.4(4) . . ?
C01B C01A H01K 119.8 . . ?
C00W C01B H01L 119.5 . . ?
C01A C01B C00W 120.9(4) . . ?
C01A C01B H01L 119.5 . . ?
C010 C01C C016 120.5(4) . . ?
C010 C01C H01M 119.7 . . ?
C016 C01C H01M 119.7 . . ?
C00S C01D H01N 119.9 . . ?
C01G C01D C00S 120.2(4) . . ?
C01G C01D H01N 119.9 . . ?
C010 C01E H01O 119.6 . . ?
C013 C01E C010 120.7(5) . . ?
C013 C01E H01O 119.6 . . ?
C015 C01F H01P 119.8 . . ?
C017 C01F C015 120.4(4) . . ?
C017 C01F H01P 119.8 . . ?
C017 C01G H01Q 120.2 . . ?
C01D C01G C017 119.5(4) . . ?
C01D C01G H01Q 120.2 . . ?
N008 C01H H01E 109.5 . . ?
N008 C01H H01F 109.5 . . ?
N008 C01H H01G 109.5 . . ?
H01E C01H H01F 109.5 . . ?
H01E C01H H01G 109.5 . . ?
H01F C01H H01G 109.5 . . ?
N008 C01I H01H 109.5 . . ?
N008 C01I H01I 109.5 . . ?
N008 C01I H01J 109.5 . . ?
H01H C01I H01I 109.5 . . ?
H01H C01I H01J 109.5 . . ?
H01I C01I H01J 109.5 . . ?
N007 C01J H01R 109.5 . . ?
N007 C01J H01S 109.5 . . ?
N007 C01J H01T 109.5 . . ?
H01R C01J H01S 109.5 . . ?
H01R C01J H01T 109.5 . . ?
H01S C01J H01T 109.5 . . ?
N007 C01K H01U 109.5 . . ?
N007 C01K H01V 109.5 . . ?
N007 C01K H01W 109.5 . . ?
H01U C01K H01V 109.5 . . ?
H01U C01K H01W 109.5 . . ?
H01V C01K H01W 109.5 . . ?

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
P005 C009 C00K C00T 176.4(3) . . . . ?
P005 C009 C00O C00H -178.0(3) . . . . ?
P005 C00A C00E C018 -175.0(3) . . . . ?
P005 C00A C00I C011 175.0(3) . . . . ?
P005 C00C C00F C00U 177.4(3) . . . . ?
P005 C00C C00P C00Q -177.1(3) . . . . ?
P005 C00N C019 C00X -176.9(3) . . . . ?
P006 C00B C013 C01E -171.0(3) . . . . ?
P006 C00B C016 C01C 171.9(3) . . . . ?
P006 C00D C00G C00Y 177.9(3) . . . . ?
P006 C00D C00W C01B -179.5(3) . . . . ?
P006 C00S C015 C01F -179.7(3) . . . . ?
P006 C00S C01D C01G -179.6(4) . . . . ?
N007 C00M C00Z C00L 77.1(4) . . . . ?
C009 P005 C00A C00E 107.0(3) . . . . ?
C009 P005 C00A C00I -69.1(3) . . . . ?
C009 P005 C00C C00F -60.5(3) . . . . ?
C009 P005 C00C C00P 115.0(3) . . . . ?
C009 P005 C00N C019 175.3(3) . . . . ?
C009 C00K C00T C00J 1.5(6) . . . . ?
C00A P005 C009 C00K -177.3(3) . . . . ?
C00A P005 C009 C00O -0.7(4) . . . . ?
C00A P005 C00C C00F 58.4(3) . . . . ?
C00A P005 C00C C00P -126.2(3) . . . . ?
C00A P005 C00N C019 56.5(3) . . . . ?
C00A C00E C018 C00V 0.4(6) . . . . ?
C00A C00I C011 C00V -0.2(6) . . . . ?
C00B P006 C00D C00G -175.3(3) . . . . ?
C00B P006 C00D C00W 2.8(4) . . . . ?
C00B P006 C00R C00L 55.6(3) . . . . ?
C00B P006 C00S C015 -120.6(4) . . . . ?
C00B P006 C00S C01D 62.1(4) . . . . ?
C00B C013 C01E C010 -0.8(6) . . . . ?
C00B C016 C01C C010 -0.3(6) . . . . ?
C00C P005 C009 C00K -56.3(4) . . . . ?
C00C P005 C009 C00O 120.4(4) . . . . ?
C00C P005 C00A C00E -9.7(4) . . . . ?
C00C P005 C00A C00I 174.2(3) . . . . ?
C00C P005 C00N C019 -69.5(3) . . . . ?
C00C C00F C00U C014 -0.6(6) . . . . ?
C00C C00P C00Q C014 0.2(6) . . . . ?
C00D P006 C00B C013 94.0(3) . . . . ?
C00D P006 C00B C016 -78.7(3) . . . . ?
C00D P006 C00R C00L 173.3(3) . . . . ?
C00D P006 C00S C015 122.1(4) . . . . ?
C00D P006 C00S C01D -55.1(4) . . . . ?
C00D C00G C00Y C01A 1.5(6) . . . . ?
C00D C00W C01B C01A 1.9(6) . . . . ?
C00E C00A C00I C011 -1.1(5) . . . . ?
C00F C00C C00P C00Q -1.6(6) . . . . ?
C00F C00U C014 C00Q -0.8(6) . . . . ?
C00G C00D C00W C01B -1.4(6) . . . . ?
C00G C00Y C01A C01B -1.0(6) . . . . ?
C00H C00J C00T C00K -0.7(7) . . . . ?
C00I C00A C00E C018 1.0(5) . . . . ?
C00J C00H C00O C009 2.2(6) . . . . ?
C00K C009 C00O C00H -1.4(6) . . . . ?
C00N P005 C009 C00K 63.2(4) . . . . ?
C00N P005 C009 C00O -120.1(4) . . . . ?
C00N P005 C00A C00E -135.3(3) . . . . ?
C00N P005 C00A C00I 48.6(3) . . . . ?
C00N P005 C00C C00F -176.9(3) . . . . ?
C00N P005 C00C C00P -1.4(4) . . . . ?
C00O C009 C00K C00T -0.4(6) . . . . ?
C00O C00H C00J C00T -1.1(6) . . . . ?
C00P C00C C00F C00U 1.8(6) . . . . ?
C00P C00Q C014 C00U 1.0(6) . . . . ?
C00R P006 C00B C013 -148.1(3) . . . . ?
C00R P006 C00B C016 39.2(3) . . . . ?
C00R P006 C00D C00G 65.2(3) . . . . ?
C00R P006 C00D C00W -116.7(3) . . . . ?
C00R P006 C00S C015 4.5(4) . . . . ?
C00R P006 C00S C01D -172.7(3) . . . . ?
C00R C00L C00Z C00M 179.1(3) . . . . ?
C00S P006 C00B C013 -22.1(4) . . . . ?
C00S P006 C00B C016 165.2(3) . . . . ?
C00S P006 C00D C00G -55.1(4) . . . . ?
C00S P006 C00D C00W 123.0(3) . . . . ?
C00S P006 C00R C00L -70.4(3) . . . . ?
C00S C015 C01F C017 1.2(7) . . . . ?
C00S C01D C01G C017 -2.3(7) . . . . ?
C00W C00D C00G C00Y -0.3(6) . . . . ?
C00Y C01A C01B C00W -0.7(7) . . . . ?
C00Z C00L C00R P006 -176.1(3) . . . . ?
C011 C00V C018 C00E -1.7(6) . . . . ?
C012 C00X C019 C00N -179.2(3) . . . . ?
C013 C00B C016 C01C -1.0(5) . . . . ?
C015 C00S C01D C01G 3.1(7) . . . . ?
C016 C00B C013 C01E 1.5(6) . . . . ?
C018 C00V C011 C00I 1.6(6) . . . . ?
C019 C00X C012 N008 80.3(5) . . . . ?
C01C C010 C01E C013 -0.5(6) . . . . ?
C01D C00S C015 C01F -2.5(6) . . . . ?
C01E C010 C01C C016 1.1(6) . . . . ?
C01F C017 C01G C01D 1.0(7) . . . . ?
C01G C017 C01F C015 -0.5(7) . . . . ?
C01H N008 C012 C00X 57.6(5) . . . . ?
C01I N008 C012 C00X -177.7(4) . . . . ?
C01J N007 C00M C00Z 64.6(5) . . . . ?
C01K N007 C00M C00Z -170.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.771
_oxdiff_exptl_absorpt_empirical_full_min 0.597
