#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122615.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7122615
loop_
_publ_author_name
'Wu, Yue'
'Zhang, Xu'
'Zhang, Yun-Qin'
'Yang, Ming'
'Chen, Zhong-Ning'
_publ_section_title
;
 Achievement of ligand-field induced thermochromic luminescence via
 two-step single-crystal to single-crystal transformations.
;
_journal_issue                   99
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13961
_journal_page_last               13964
_journal_paper_doi               10.1039/c8cc08665f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C29 H23 Br2 Mn N O2 P2'
_chemical_formula_weight         694.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-11 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.923(6)
_cell_angle_beta                 110.826(6)
_cell_angle_gamma                108.110(6)
_cell_formula_units_Z            4
_cell_length_a                   13.182(2)
_cell_length_b                   15.175(3)
_cell_length_c                   16.539(3)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.31
_cell_volume                     2804.6(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59032
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.153
_diffrn_reflns_theta_min         2.306
_exptl_absorpt_coefficient_mu    3.462
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+1.5189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9803
_reflns_number_total             12296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           200_K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7122609--7122621.cif.
;
_cod_original_cell_volume        2804.4(8)
_cod_database_code               7122615
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.338
_shelx_estimated_absorpt_t_max   0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.10848(3) 0.27023(2) 0.37128(2) 0.02588(8) Uani 1 1 d . .
Mn2 Mn 0.11578(3) 0.75588(2) 0.88755(3) 0.02866(9) Uani 1 1 d . .
Br1 Br -0.11194(2) 0.22001(2) 0.30356(2) 0.03575(7) Uani 1 1 d . .
Br2 Br 0.22360(2) 0.44816(2) 0.43302(2) 0.03069(6) Uani 1 1 d . .
Br3 Br -0.10556(2) 0.69862(2) 0.81607(2) 0.03508(7) Uani 1 1 d . .
Br4 Br 0.21254(2) 0.93613(2) 0.93441(2) 0.02980(6) Uani 1 1 d . .
P1 P 0.22195(5) -0.19391(4) 0.11529(4) 0.02271(12) Uani 1 1 d . .
P2 P 0.25579(6) 0.12216(4) 0.33670(4) 0.02581(13) Uani 1 1 d . .
P3 P 0.19314(5) 0.28566(4) 0.59813(4) 0.02223(12) Uani 1 1 d . .
P4 P 0.23797(6) 0.58980(4) 0.84374(4) 0.02390(13) Uani 1 1 d . .
O1 O 0.15243(14) -0.26083(11) 0.02001(11) 0.0301(4) Uani 1 1 d . .
O2 O 0.18524(17) 0.18127(12) 0.34238(11) 0.0355(4) Uani 1 1 d . .
O3 O 0.14298(15) 0.24249(11) 0.49770(11) 0.0292(4) Uani 1 1 d . .
O4 O 0.16983(16) 0.64820(12) 0.85846(11) 0.0341(4) Uani 1 1 d . .
N1 N 0.22117(16) -0.03512(12) 0.21300(12) 0.0220(4) Uani 1 1 d . .
N2 N 0.19965(16) 0.44082(12) 0.70897(12) 0.0214(4) Uani 1 1 d . .
C1 C 0.3769(2) -0.12939(16) 0.14715(15) 0.0244(5) Uani 1 1 d . .
C2 C 0.4250(2) -0.03333(17) 0.14914(17) 0.0311(5) Uani 1 1 d . .
H2B H 0.376499 0.002416 0.136861 0.037 Uiso 1 1 calc R U
C3 C 0.5439(2) 0.0107(2) 0.16903(18) 0.0390(6) Uani 1 1 d . .
H3A H 0.576571 0.076324 0.169926 0.047 Uiso 1 1 calc R U
C4 C 0.6143(2) -0.0406(2) 0.18739(19) 0.0437(7) Uani 1 1 d . .
H4A H 0.695717 -0.010088 0.201274 0.052 Uiso 1 1 calc R U
C5 C 0.5679(2) -0.1357(2) 0.1859(2) 0.0490(8) Uani 1 1 d . .
H5A H 0.617225 -0.170695 0.198685 0.059 Uiso 1 1 calc R U
C6 C 0.4493(2) -0.18056(19) 0.16570(19) 0.0386(6) Uani 1 1 d . .
H6A H 0.417341 -0.246404 0.164518 0.046 Uiso 1 1 calc R U
C7 C 0.2156(2) -0.25852(17) 0.19658(18) 0.0306(5) Uani 1 1 d . .
C8 C 0.1501(3) -0.35827(19) 0.1680(2) 0.0458(7) Uani 1 1 d . .
H8A H 0.107825 -0.392688 0.105135 0.055 Uiso 1 1 calc R U
C9 C 0.1468(3) -0.4072(2) 0.2321(3) 0.0643(10) Uani 1 1 d . .
H9A H 0.102196 -0.475277 0.212955 0.077 Uiso 1 1 calc R U
C10 C 0.2076(3) -0.3577(3) 0.3223(3) 0.0642(10) Uani 1 1 d . .
H10A H 0.205482 -0.391794 0.365637 0.077 Uiso 1 1 calc R U
C11 C 0.2717(3) -0.2593(3) 0.3513(2) 0.0583(9) Uani 1 1 d . .
H11A H 0.313327 -0.225425 0.414245 0.070 Uiso 1 1 calc R U
C12 C 0.2754(3) -0.2095(2) 0.28859(19) 0.0445(7) Uani 1 1 d . .
H12A H 0.319315 -0.141262 0.308608 0.053 Uiso 1 1 calc R U
C13 C 0.4001(2) 0.19650(16) 0.35051(16) 0.0309(5) Uani 1 1 d . .
C14 C 0.4325(3) 0.29627(18) 0.37047(18) 0.0409(7) Uani 1 1 d . .
H14A H 0.377472 0.323519 0.373250 0.049 Uiso 1 1 calc R U
C15 C 0.5452(3) 0.3556(2) 0.3863(2) 0.0516(8) Uani 1 1 d . .
H15A H 0.568429 0.424044 0.401637 0.062 Uiso 1 1 calc R U
C16 C 0.6237(3) 0.3167(2) 0.3800(2) 0.0534(8) Uani 1 1 d . .
H16A H 0.700936 0.358276 0.390845 0.064 Uiso 1 1 calc R U
C17 C 0.5915(3) 0.2168(2) 0.3579(2) 0.0515(8) Uani 1 1 d . .
H17A H 0.645852 0.189929 0.352557 0.062 Uiso 1 1 calc R U
C18 C 0.4792(2) 0.1568(2) 0.3436(2) 0.0434(7) Uani 1 1 d . .
H18A H 0.456541 0.088436 0.329081 0.052 Uiso 1 1 calc R U
C19 C 0.2767(2) 0.05953(18) 0.42111(16) 0.0303(5) Uani 1 1 d . .
C20 C 0.1943(2) -0.03227(19) 0.40571(18) 0.0377(6) Uani 1 1 d . .
H20A H 0.129820 -0.065842 0.347680 0.045 Uiso 1 1 calc R U
C21 C 0.2065(3) -0.0744(2) 0.4749(2) 0.0480(8) Uani 1 1 d . .
H21A H 0.150909 -0.137520 0.464024 0.058 Uiso 1 1 calc R U
C22 C 0.2980(3) -0.0262(3) 0.5589(2) 0.0577(9) Uani 1 1 d . .
H22A H 0.304937 -0.055362 0.606380 0.069 Uiso 1 1 calc R U
C23 C 0.3798(3) 0.0642(3) 0.5751(2) 0.0630(10) Uani 1 1 d . .
H23A H 0.443575 0.097260 0.633556 0.076 Uiso 1 1 calc R U
C24 C 0.3696(3) 0.1073(2) 0.50625(19) 0.0503(8) Uani 1 1 d . .
H24A H 0.426637 0.169891 0.517560 0.060 Uiso 1 1 calc R U
C25 C 0.15975(19) -0.10556(15) 0.13318(15) 0.0213(5) Uani 1 1 d . .
C26 C 0.05224(19) -0.11480(16) 0.06812(15) 0.0236(5) Uani 1 1 d . .
H26A H 0.009939 -0.167556 0.013780 0.028 Uiso 1 1 calc R U
C27 C 0.0081(2) -0.04564(17) 0.08407(15) 0.0253(5) Uani 1 1 d . .
H27A H -0.064955 -0.049782 0.040671 0.030 Uiso 1 1 calc R U
C28 C 0.0722(2) 0.02980(16) 0.16448(15) 0.0241(5) Uani 1 1 d . .
H28A H 0.045576 0.079659 0.176460 0.029 Uiso 1 1 calc R U
C29 C 0.1760(2) 0.03075(15) 0.22692(15) 0.0228(5) Uani 1 1 d . .
C30 C 0.15008(19) 0.19412(15) 0.64998(16) 0.0239(5) Uani 1 1 d . .
C31 C 0.1255(2) 0.09890(16) 0.60572(17) 0.0301(5) Uani 1 1 d . .
H31A H 0.125187 0.083573 0.547683 0.036 Uiso 1 1 calc R U
C32 C 0.1017(2) 0.02675(18) 0.64622(19) 0.0364(6) Uani 1 1 d . .
H32A H 0.084042 -0.038228 0.615481 0.044 Uiso 1 1 calc R U
C33 C 0.1034(2) 0.04827(19) 0.7305(2) 0.0380(6) Uani 1 1 d . .
H33A H 0.089114 -0.001328 0.758664 0.046 Uiso 1 1 calc R U
C34 C 0.1259(2) 0.1422(2) 0.77425(19) 0.0400(6) Uani 1 1 d . .
H34A H 0.126230 0.156839 0.832341 0.048 Uiso 1 1 calc R U
C35 C 0.1480(2) 0.21538(18) 0.73396(17) 0.0337(6) Uani 1 1 d . .
H35A H 0.161560 0.279562 0.763663 0.040 Uiso 1 1 calc R U
C36 C 0.3520(2) 0.34435(15) 0.65334(17) 0.0282(5) Uani 1 1 d . .
C37 C 0.4133(2) 0.3710(2) 0.6018(2) 0.0438(7) Uani 1 1 d . .
H37A H 0.372292 0.353836 0.537698 0.053 Uiso 1 1 calc R U
C38 C 0.5348(3) 0.4229(3) 0.6448(3) 0.0643(10) Uani 1 1 d . .
H38A H 0.576956 0.441614 0.609974 0.077 Uiso 1 1 calc R U
C39 C 0.5946(3) 0.4474(2) 0.7373(3) 0.0610(10) Uani 1 1 d . .
H39A H 0.677504 0.484463 0.766136 0.073 Uiso 1 1 calc R U
C40 C 0.5356(2) 0.4189(2) 0.7886(2) 0.0491(8) Uani 1 1 d . .
H40A H 0.577742 0.434744 0.852441 0.059 Uiso 1 1 calc R U
C41 C 0.4141(2) 0.36682(18) 0.74669(19) 0.0386(6) Uani 1 1 d . .
H41A H 0.373126 0.346392 0.781901 0.046 Uiso 1 1 calc R U
C42 C 0.13838(19) 0.37732(15) 0.62559(15) 0.0218(5) Uani 1 1 d . .
C43 C 0.0356(2) 0.37721(17) 0.56076(16) 0.0276(5) Uani 1 1 d . .
H43A H -0.006032 0.330125 0.502693 0.033 Uiso 1 1 calc R U
C44 C -0.0039(2) 0.44763(17) 0.58351(16) 0.0291(5) Uani 1 1 d . .
H44A H -0.073512 0.449710 0.541113 0.035 Uiso 1 1 calc R U
C45 C 0.0592(2) 0.51488(16) 0.66858(16) 0.0269(5) Uani 1 1 d . .
H45A H 0.034520 0.564531 0.685415 0.032 Uiso 1 1 calc R U
C46 C 0.1591(2) 0.50832(15) 0.72872(15) 0.0218(5) Uani 1 1 d . .
C47 C 0.3853(2) 0.66468(16) 0.86472(16) 0.0295(5) Uani 1 1 d . .
C48 C 0.4490(2) 0.63512(18) 0.82267(17) 0.0344(6) Uani 1 1 d . .
H48A H 0.414574 0.572372 0.780259 0.041 Uiso 1 1 calc R U
C49 C 0.5625(2) 0.6976(2) 0.8430(2) 0.0451(7) Uani 1 1 d . .
H49A H 0.606203 0.677718 0.814485 0.054 Uiso 1 1 calc R U
C50 C 0.6123(3) 0.7886(2) 0.9045(2) 0.0539(9) Uani 1 1 d . .
H50A H 0.690166 0.831313 0.917872 0.065 Uiso 1 1 calc R U
C51 C 0.5508(3) 0.8180(2) 0.9464(2) 0.0599(9) Uani 1 1 d . .
H51A H 0.586252 0.880569 0.989242 0.072 Uiso 1 1 calc R U
C52 C 0.4371(3) 0.75667(18) 0.9266(2) 0.0468(7) Uani 1 1 d . .
H52A H 0.394242 0.777476 0.955461 0.056 Uiso 1 1 calc R U
C53 C 0.2447(2) 0.51113(16) 0.91477(15) 0.0266(5) Uani 1 1 d . .
C54 C 0.3214(2) 0.46387(18) 0.92689(17) 0.0329(6) Uani 1 1 d . .
H54A H 0.378127 0.478002 0.902775 0.039 Uiso 1 1 calc R U
C55 C 0.3152(3) 0.39584(19) 0.97436(18) 0.0400(6) Uani 1 1 d . .
H55A H 0.367141 0.363005 0.982433 0.048 Uiso 1 1 calc R U
C56 C 0.2329(3) 0.3763(2) 1.00975(19) 0.0450(7) Uani 1 1 d . .
H56A H 0.227159 0.328739 1.040969 0.054 Uiso 1 1 calc R U
C57 C 0.1596(3) 0.4252(2) 1.0000(2) 0.0542(8) Uani 1 1 d . .
H57A H 0.104785 0.412553 1.025973 0.065 Uiso 1 1 calc R U
C58 C 0.1651(2) 0.4928(2) 0.95255(19) 0.0417(7) Uani 1 1 d . .
H58A H 0.114217 0.526537 0.945989 0.050 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Mn1 O3 88.87(6) . .
O2 Mn1 Br2 120.11(6) . .
O3 Mn1 Br2 96.55(4) . .
O2 Mn1 Br1 122.67(6) . .
O3 Mn1 Br1 101.94(5) . .
Br2 Mn1 Br1 114.312(18) . .
O4 Mn2 O1 89.08(6) . 1_566
O4 Mn2 Br4 133.35(6) . .
O1 Mn2 Br4 97.72(4) 1_566 .
O4 Mn2 Br3 112.36(6) . .
O1 Mn2 Br3 102.37(5) 1_566 .
Br4 Mn2 Br3 111.039(17) . .
O1 P1 C7 111.56(11) . .
O1 P1 C1 114.83(10) . .
C7 P1 C1 105.45(11) . .
O1 P1 C25 110.24(10) . .
C7 P1 C25 106.01(11) . .
C1 P1 C25 108.27(10) . .
O2 P2 C13 111.35(11) . .
O2 P2 C19 113.19(11) . .
C13 P2 C19 106.96(12) . .
O2 P2 C29 107.99(10) . .
C13 P2 C29 110.00(11) . .
C19 P2 C29 107.25(11) . .
O3 P3 C30 110.63(10) . .
O3 P3 C36 114.16(11) . .
C30 P3 C36 107.26(11) . .
O3 P3 C42 110.72(10) . .
C30 P3 C42 107.35(10) . .
C36 P3 C42 106.41(10) . .
O4 P4 C47 112.36(11) . .
O4 P4 C53 110.87(11) . .
C47 P4 C53 109.03(11) . .
O4 P4 C46 109.21(10) . .
C47 P4 C46 110.28(11) . .
C53 P4 C46 104.82(10) . .
P1 O1 Mn2 135.39(10) . 1_544
P2 O2 Mn1 170.79(12) . .
P3 O3 Mn1 146.17(10) . .
P4 O4 Mn2 165.72(12) . .
C29 N1 C25 116.57(19) . .
C42 N2 C46 116.73(19) . .
C2 C1 C6 119.2(2) . .
C2 C1 P1 122.89(18) . .
C6 C1 P1 117.84(18) . .
C1 C2 C3 120.2(2) . .
C1 C2 H2B 119.9 . .
C3 C2 H2B 119.9 . .
C4 C3 C2 120.0(3) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.5(3) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C1 120.1(2) . .
C5 C6 H6A 120.0 . .
C1 C6 H6A 120.0 . .
C12 C7 C8 119.3(2) . .
C12 C7 P1 120.34(19) . .
C8 C7 P1 120.4(2) . .
C9 C8 C7 119.5(3) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C10 C9 C8 120.2(3) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
C9 C10 C11 120.8(3) . .
C9 C10 H10A 119.6 . .
C11 C10 H10A 119.6 . .
C10 C11 C12 119.8(3) . .
C10 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
C11 C12 C7 120.4(3) . .
C11 C12 H12A 119.8 . .
C7 C12 H12A 119.8 . .
C18 C13 C14 120.1(2) . .
C18 C13 P2 121.62(19) . .
C14 C13 P2 118.3(2) . .
C15 C14 C13 119.4(3) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C16 C15 C14 120.6(3) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C15 C16 C17 120.6(3) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C18 C17 C16 119.3(3) . .
C18 C17 H17A 120.4 . .
C16 C17 H17A 120.4 . .
C13 C18 C17 120.0(3) . .
C13 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C24 C19 C20 119.1(2) . .
C24 C19 P2 119.3(2) . .
C20 C19 P2 121.21(19) . .
C21 C20 C19 119.9(3) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C22 C21 C20 120.5(3) . .
C22 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C21 C22 C23 120.3(3) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C22 C23 C24 120.1(3) . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C19 C24 C23 120.2(3) . .
C19 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
N1 C25 C26 123.5(2) . .
N1 C25 P1 116.07(16) . .
C26 C25 P1 120.42(17) . .
C27 C26 C25 118.7(2) . .
C27 C26 H26A 120.7 . .
C25 C26 H26A 120.7 . .
C26 C27 C28 118.8(2) . .
C26 C27 H27A 120.6 . .
C28 C27 H27A 120.6 . .
C29 C28 C27 118.4(2) . .
C29 C28 H28A 120.8 . .
C27 C28 H28A 120.8 . .
N1 C29 C28 124.0(2) . .
N1 C29 P2 116.23(17) . .
C28 C29 P2 119.75(17) . .
C35 C30 C31 119.5(2) . .
C35 C30 P3 122.82(18) . .
C31 C30 P3 117.51(18) . .
C32 C31 C30 120.0(2) . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C33 C32 C31 120.5(2) . .
C33 C32 H32A 119.8 . .
C31 C32 H32A 119.8 . .
C32 C33 C34 119.9(2) . .
C32 C33 H33A 120.1 . .
C34 C33 H33A 120.1 . .
C33 C34 C35 120.5(3) . .
C33 C34 H34A 119.8 . .
C35 C34 H34A 119.8 . .
C30 C35 C34 119.6(2) . .
C30 C35 H35A 120.2 . .
C34 C35 H35A 120.2 . .
C41 C36 C37 119.5(2) . .
C41 C36 P3 121.35(19) . .
C37 C36 P3 119.1(2) . .
C38 C37 C36 119.4(3) . .
C38 C37 H37A 120.3 . .
C36 C37 H37A 120.3 . .
C39 C38 C37 120.6(3) . .
C39 C38 H38A 119.7 . .
C37 C38 H38A 119.7 . .
C40 C39 C38 120.6(3) . .
C40 C39 H39A 119.7 . .
C38 C39 H39A 119.7 . .
C39 C40 C41 119.6(3) . .
C39 C40 H40A 120.2 . .
C41 C40 H40A 120.2 . .
C40 C41 C36 120.3(3) . .
C40 C41 H41A 119.8 . .
C36 C41 H41A 119.8 . .
N2 C42 C43 123.6(2) . .
N2 C42 P3 117.00(16) . .
C43 C42 P3 119.38(17) . .
C44 C43 C42 118.1(2) . .
C44 C43 H43A 121.0 . .
C42 C43 H43A 121.0 . .
C45 C44 C43 119.2(2) . .
C45 C44 H44A 120.4 . .
C43 C44 H44A 120.4 . .
C44 C45 C46 118.5(2) . .
C44 C45 H45A 120.7 . .
C46 C45 H45A 120.7 . .
N2 C46 C45 123.8(2) . .
N2 C46 P4 116.37(16) . .
C45 C46 P4 119.73(17) . .
C52 C47 C48 119.4(2) . .
C52 C47 P4 117.2(2) . .
C48 C47 P4 123.46(18) . .
C49 C48 C47 119.6(3) . .
C49 C48 H48A 120.2 . .
C47 C48 H48A 120.2 . .
C50 C49 C48 120.1(3) . .
C50 C49 H49A 119.9 . .
C48 C49 H49A 119.9 . .
C51 C50 C49 120.6(3) . .
C51 C50 H50A 119.7 . .
C49 C50 H50A 119.7 . .
C50 C51 C52 120.1(3) . .
C50 C51 H51A 120.0 . .
C52 C51 H51A 120.0 . .
C51 C52 C47 120.2(3) . .
C51 C52 H52A 119.9 . .
C47 C52 H52A 119.9 . .
C58 C53 C54 119.9(2) . .
C58 C53 P4 118.22(19) . .
C54 C53 P4 121.77(18) . .
C53 C54 C55 120.0(2) . .
C53 C54 H54A 120.0 . .
C55 C54 H54A 120.0 . .
C56 C55 C54 119.6(3) . .
C56 C55 H55A 120.2 . .
C54 C55 H55A 120.2 . .
C57 C56 C55 120.4(3) . .
C57 C56 H56A 119.8 . .
C55 C56 H56A 119.8 . .
C56 C57 C58 120.3(3) . .
C56 C57 H57A 119.9 . .
C58 C57 H57A 119.9 . .
C53 C58 C57 119.9(3) . .
C53 C58 H58A 120.1 . .
C57 C58 H58A 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.0168(16) .
Mn1 O3 2.1146(16) .
Mn1 Br2 2.4762(6) .
Mn1 Br1 2.5144(6) .
Mn2 O4 2.0330(16) .
Mn2 O1 2.1431(18) 1_566
Mn2 Br4 2.4859(6) .
Mn2 Br3 2.5135(6) .
P1 O1 1.5008(17) .
P1 C7 1.793(2) .
P1 C1 1.800(2) .
P1 C25 1.814(2) .
P2 O2 1.4943(17) .
P2 C13 1.795(3) .
P2 C19 1.797(2) .
P2 C29 1.811(2) .
P3 O3 1.4958(17) .
P3 C30 1.792(2) .
P3 C36 1.800(2) .
P3 C42 1.823(2) .
P4 O4 1.4949(17) .
P4 C47 1.792(3) .
P4 C53 1.800(2) .
P4 C46 1.815(2) .
N1 C29 1.343(3) .
N1 C25 1.344(3) .
N2 C42 1.339(3) .
N2 C46 1.343(3) .
C1 C2 1.387(3) .
C1 C6 1.391(3) .
C2 C3 1.387(3) .
C2 H2B 0.9500 .
C3 C4 1.370(4) .
C3 H3A 0.9500 .
C4 C5 1.374(4) .
C4 H4A 0.9500 .
C5 C6 1.383(4) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.386(4) .
C7 C8 1.391(3) .
C8 C9 1.390(4) .
C8 H8A 0.9500 .
C9 C10 1.365(5) .
C9 H9A 0.9500 .
C10 C11 1.371(5) .
C10 H10A 0.9500 .
C11 C12 1.379(4) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.384(4) .
C13 C14 1.388(3) .
C14 C15 1.381(4) .
C14 H14A 0.9500 .
C15 C16 1.366(5) .
C15 H15A 0.9500 .
C16 C17 1.388(4) .
C16 H16A 0.9500 .
C17 C18 1.387(4) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.384(4) .
C19 C20 1.392(4) .
C20 C21 1.381(4) .
C20 H20A 0.9500 .
C21 C22 1.366(4) .
C21 H21A 0.9500 .
C22 C23 1.369(5) .
C22 H22A 0.9500 .
C23 C24 1.386(4) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.390(3) .
C26 C27 1.383(3) .
C26 H26A 0.9500 .
C27 C28 1.386(3) .
C27 H27A 0.9500 .
C28 C29 1.384(3) .
C28 H28A 0.9500 .
C30 C35 1.388(3) .
C30 C31 1.393(3) .
C31 C32 1.382(3) .
C31 H31A 0.9500 .
C32 C33 1.372(4) .
C32 H32A 0.9500 .
C33 C34 1.381(4) .
C33 H33A 0.9500 .
C34 C35 1.389(3) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C41 1.391(4) .
C36 C37 1.392(4) .
C37 C38 1.386(4) .
C37 H37A 0.9500 .
C38 C39 1.373(5) .
C38 H38A 0.9500 .
C39 C40 1.373(5) .
C39 H39A 0.9500 .
C40 C41 1.387(4) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 C43 1.397(3) .
C43 C44 1.384(3) .
C43 H43A 0.9500 .
C44 C45 1.381(3) .
C44 H44A 0.9500 .
C45 C46 1.383(3) .
C45 H45A 0.9500 .
C47 C52 1.389(3) .
C47 C48 1.393(4) .
C48 C49 1.383(4) .
C48 H48A 0.9500 .
C49 C50 1.378(4) .
C49 H49A 0.9500 .
C50 C51 1.366(5) .
C50 H50A 0.9500 .
C51 C52 1.381(4) .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
C53 C58 1.381(3) .
C53 C54 1.389(3) .
C54 C55 1.390(3) .
C54 H54A 0.9500 .
C55 C56 1.383(4) .
C55 H55A 0.9500 .
C56 C57 1.372(4) .
C56 H56A 0.9500 .
C57 C58 1.386(4) .
C57 H57A 0.9500 .
C58 H58A 0.9500 .
