#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122612.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_7122612
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            'C58 H46 Br4 Mn2 N2 O4 P4'
_chemical_formula_weight         1388.37
_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                99.164(3)
_cell_angle_beta                 110.439(3)
_cell_angle_gamma                107.866(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1370(12)
_cell_length_b                   15.1638(11)
_cell_length_c                   16.7360(12)
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.80
_cell_volume                     2837.6(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57348
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_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         1.228
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0645
_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)+(0.1330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6918
_reflns_number_total             9745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           260_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_database_code               7122612
_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   0.341
_shelx_estimated_absorpt_t_max   0.726
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
Br1 Br 0.22404(5) 0.44696(4) 0.43047(4) 0.04207(19) Uani 1 1 d . .
Br3 Br 0.21291(5) 0.93337(4) 0.93205(4) 0.04219(19) Uani 1 1 d . .
Br4 Br -0.10548(5) 0.69822(5) 0.82135(4) 0.0525(2) Uani 1 1 d . .
Br2 Br -0.10954(5) 0.21825(5) 0.31105(5) 0.0559(2) Uani 1 1 d . .
Mn1 Mn 0.10924(7) 0.26996(6) 0.37799(6) 0.0370(2) Uani 1 1 d . .
Mn2 Mn 0.11419(7) 0.75508(6) 0.89335(6) 0.0407(3) Uani 1 1 d . .
P2 P 0.19599(12) 0.28858(9) 0.60239(9) 0.0307(3) Uani 1 1 d . .
P3 P 0.24035(13) 0.59283(10) 0.84528(9) 0.0328(3) Uani 1 1 d . .
P4 P 0.22151(12) -0.19319(10) 0.11799(9) 0.0312(3) Uani 1 1 d . .
P1 P 0.25699(13) 0.12382(10) 0.33812(9) 0.0349(4) Uani 1 1 d . .
O4 O 0.1520(3) -0.2603(3) 0.0239(3) 0.0420(10) Uani 1 1 d . .
O2 O 0.1468(4) 0.2449(3) 0.5028(2) 0.0424(10) Uani 1 1 d . .
N2 N 0.2017(4) 0.4434(3) 0.7115(3) 0.0287(10) Uani 1 1 d . .
O3 O 0.1724(4) 0.6519(3) 0.8608(3) 0.0466(10) Uani 1 1 d . .
N1 N 0.2209(4) -0.0341(3) 0.2150(3) 0.0285(10) Uani 1 1 d . .
O1 O 0.1861(4) 0.1835(3) 0.3447(2) 0.0470(10) Uani 1 1 d . .
C41 C 0.1408(4) 0.3801(4) 0.6288(3) 0.0305(12) Uani 1 1 d . .
C31 C 0.1035(5) 0.0294(4) 0.6482(5) 0.0538(17) Uani 1 1 d . .
H31A H 0.086672 -0.034075 0.618218 0.065 Uiso 1 1 calc R U
C12 C 0.1600(4) -0.1039(4) 0.1356(3) 0.0291(11) Uani 1 1 d . .
C14 C 0.0112(5) -0.0409(4) 0.0886(3) 0.0325(12) Uani 1 1 d . .
H14A H -0.059805 -0.043929 0.047160 0.039 Uiso 1 1 calc R U
C13 C 0.0547(4) -0.1112(4) 0.0720(3) 0.0317(12) Uani 1 1 d . .
H13A H 0.013571 -0.162076 0.019032 0.038 Uiso 1 1 calc R U
C6 C 0.4222(5) -0.0351(4) 0.1472(4) 0.0447(15) Uani 1 1 d . .
H6A H 0.373610 -0.001158 0.133039 0.054 Uiso 1 1 calc R U
C1 C 0.3760(5) -0.1304(4) 0.1488(3) 0.0335(12) Uani 1 1 d . .
C44 C 0.0632(5) 0.5197(4) 0.6724(3) 0.0361(13) Uani 1 1 d . .
H44A H 0.039036 0.568713 0.688409 0.043 Uiso 1 1 calc R U
C42 C 0.0397(5) 0.3819(4) 0.5661(4) 0.0361(13) Uani 1 1 d . .
H42A H -0.001306 0.335756 0.510110 0.043 Uiso 1 1 calc R U
C45 C 0.1615(4) 0.5119(3) 0.7318(3) 0.0292(11) Uani 1 1 d . .
C29 C 0.1520(4) 0.1964(4) 0.6530(3) 0.0319(12) Uani 1 1 d . .
C46 C 0.3880(5) 0.6667(4) 0.8657(4) 0.0400(14) Uani 1 1 d . .
C4 C 0.6124(6) -0.0418(6) 0.1871(5) 0.0582(19) Uani 1 1 d . .
H4B H 0.691848 -0.012411 0.199581 0.070 Uiso 1 1 calc R U
C15 C 0.0754(5) 0.0334(4) 0.1678(3) 0.0313(12) Uani 1 1 d . .
H15A H 0.050559 0.083351 0.179346 0.038 Uiso 1 1 calc R U
C32 C 0.1048(5) 0.0510(5) 0.7313(5) 0.0527(17) Uani 1 1 d . .
H32A H 0.091973 0.002358 0.758527 0.063 Uiso 1 1 calc R U
C30 C 0.1275(5) 0.1027(4) 0.6091(4) 0.0437(14) Uani 1 1 d . .
H30A H 0.126967 0.088265 0.552823 0.052 Uiso 1 1 calc R U
C16 C 0.1769(5) 0.0327(4) 0.2298(3) 0.0297(11) Uani 1 1 d . .
C54 C 0.3163(6) 0.3988(5) 0.9734(4) 0.0577(18) Uani 1 1 d . .
H54A H 0.367261 0.366533 0.980865 0.069 Uiso 1 1 calc R U
C43 C 0.0012(5) 0.4519(4) 0.5876(3) 0.0387(13) Uani 1 1 d . .
H43A H -0.065910 0.454586 0.546160 0.046 Uiso 1 1 calc R U
C11 C 0.2726(6) -0.2101(5) 0.2887(4) 0.0598(18) Uani 1 1 d . .
H11A H 0.314639 -0.143177 0.308481 0.072 Uiso 1 1 calc R U
C3 C 0.5685(6) -0.1345(6) 0.1895(5) 0.075(2) Uani 1 1 d . .
H3A H 0.617434 -0.168177 0.203922 0.090 Uiso 1 1 calc R U
C21 C 0.5476(7) 0.3542(5) 0.3868(5) 0.076(2) Uani 1 1 d . .
H21A H 0.571111 0.421292 0.401629 0.091 Uiso 1 1 calc R U
C57 C 0.1658(6) 0.4941(5) 0.9510(5) 0.0598(19) Uani 1 1 d . .
H57A H 0.114546 0.526082 0.944095 0.072 Uiso 1 1 calc R U
C01U C 0.2059(8) -0.3586(7) 0.3207(7) 0.088(3) Uani 1 1 d . .
H01A H 0.203895 -0.392661 0.362017 0.106 Uiso 1 1 calc R U
C20 C 0.6259(7) 0.3143(6) 0.3801(5) 0.072(2) Uani 1 1 d . .
H20A H 0.702298 0.354186 0.391674 0.087 Uiso 1 1 calc R U
C18 C 0.4778(6) 0.1566(5) 0.3422(5) 0.0608(19) Uani 1 1 d . .
H18A H 0.454897 0.089574 0.327586 0.073 Uiso 1 1 calc R U
C48 C 0.5650(6) 0.6992(5) 0.8431(5) 0.0599(19) Uani 1 1 d . .
H48A H 0.607486 0.680278 0.814505 0.072 Uiso 1 1 calc R U
C23 C 0.2776(5) 0.0610(4) 0.4210(4) 0.0393(13) Uani 1 1 d . .
C56 C 0.1608(7) 0.4253(6) 0.9975(5) 0.079(3) Uani 1 1 d . .
H56A H 0.105600 0.411320 1.021322 0.094 Uiso 1 1 calc R U
C24 C 0.1955(6) -0.0291(5) 0.4064(4) 0.0532(17) Uani 1 1 d . .
H24A H 0.131560 -0.061166 0.350932 0.064 Uiso 1 1 calc R U
C50 C 0.5545(8) 0.8172(6) 0.9476(6) 0.084(3) Uani 1 1 d . .
H50A H 0.589885 0.877808 0.989971 0.101 Uiso 1 1 calc R U
C5 C 0.5420(5) 0.0091(5) 0.1668(4) 0.0543(17) Uani 1 1 d . .
H5A H 0.573564 0.072737 0.166066 0.065 Uiso 1 1 calc R U
C36 C 0.4146(6) 0.3752(5) 0.6067(5) 0.064(2) Uani 1 1 d . .
H36A H 0.373786 0.360854 0.545251 0.077 Uiso 1 1 calc R U
C9 C 0.1466(8) -0.4070(6) 0.2320(8) 0.086(3) Uani 1 1 d . .
H9A H 0.103442 -0.473637 0.213126 0.103 Uiso 1 1 calc R U
C19 C 0.5913(6) 0.2159(6) 0.3563(5) 0.074(2) Uani 1 1 d . .
H19A H 0.643082 0.188363 0.349369 0.089 Uiso 1 1 calc R U
C51 C 0.4408(6) 0.7572(5) 0.9287(5) 0.065(2) Uani 1 1 d . .
H51A H 0.399803 0.777407 0.958081 0.078 Uiso 1 1 calc R U
C40 C 0.4154(5) 0.3674(5) 0.7484(4) 0.0528(16) Uani 1 1 d . .
H40A H 0.375120 0.347188 0.782408 0.063 Uiso 1 1 calc R U
C25 C 0.2084(7) -0.0719(6) 0.4745(5) 0.069(2) Uani 1 1 d . .
H25A H 0.153719 -0.133399 0.463946 0.082 Uiso 1 1 calc R U
C26 C 0.2990(8) -0.0258(7) 0.5559(5) 0.086(3) Uani 1 1 d . .
H26A H 0.306514 -0.055431 0.601012 0.103 Uiso 1 1 calc R U
C33 C 0.1250(6) 0.1446(5) 0.7754(5) 0.0587(18) Uani 1 1 d . .
H33A H 0.122986 0.158149 0.830838 0.070 Uiso 1 1 calc R U
C8 C 0.1502(6) -0.3570(5) 0.1687(5) 0.065(2) Uani 1 1 d . .
H8A H 0.109736 -0.389846 0.107892 0.078 Uiso 1 1 calc R U
C39 C 0.5370(6) 0.4189(5) 0.7892(6) 0.073(2) Uani 1 1 d . .
H39A H 0.578552 0.433437 0.850609 0.088 Uiso 1 1 calc R U
C37 C 0.5357(7) 0.4257(7) 0.6472(7) 0.090(3) Uani 1 1 d . .
H37A H 0.576030 0.444178 0.612781 0.108 Uiso 1 1 calc R U
C38 C 0.5961(7) 0.4485(6) 0.7375(7) 0.082(3) Uani 1 1 d . .
H38A H 0.677323 0.483970 0.764567 0.099 Uiso 1 1 calc R U
C2 C 0.4495(6) -0.1782(5) 0.1700(4) 0.0556(17) Uani 1 1 d . .
H2B H 0.419297 -0.241678 0.171568 0.067 Uiso 1 1 calc R U
C55 C 0.2350(6) 0.3789(5) 1.0081(4) 0.0564(18) Uani 1 1 d . .
H55A H 0.230803 0.333270 1.039259 0.068 Uiso 1 1 calc R U
C35 C 0.3542(5) 0.3462(4) 0.6565(4) 0.0366(13) Uani 1 1 d . .
C47 C 0.4511(5) 0.6374(4) 0.8232(4) 0.0469(15) Uani 1 1 d . .
H47A H 0.417103 0.576337 0.781609 0.056 Uiso 1 1 calc R U
C53 C 0.3235(5) 0.4672(4) 0.9267(4) 0.0446(14) Uani 1 1 d . .
H53A H 0.379323 0.481010 0.903405 0.054 Uiso 1 1 calc R U
C34 C 0.1484(5) 0.2178(4) 0.7359(4) 0.0476(15) Uani 1 1 d . .
H34A H 0.161575 0.280723 0.764567 0.057 Uiso 1 1 calc R U
C49 C 0.6148(7) 0.7893(5) 0.9057(5) 0.065(2) Uani 1 1 d . .
H49A H 0.691077 0.831046 0.918861 0.077 Uiso 1 1 calc R U
C52 C 0.2470(5) 0.5141(4) 0.9155(3) 0.0340(13) Uani 1 1 d . .
C17 C 0.4008(5) 0.1966(4) 0.3500(4) 0.0423(14) Uani 1 1 d . .
C7 C 0.2145(5) -0.2585(4) 0.1982(4) 0.0412(14) Uani 1 1 d . .
C22 C 0.4342(7) 0.2967(5) 0.3720(4) 0.0607(19) Uani 1 1 d . .
H22A H 0.381594 0.324347 0.376721 0.073 Uiso 1 1 calc R U
C10 C 0.2681(8) -0.2610(6) 0.3498(5) 0.081(2) Uani 1 1 d . .
H10A H 0.307575 -0.228547 0.410730 0.097 Uiso 1 1 calc R U
C28 C 0.3713(6) 0.1094(6) 0.5051(4) 0.070(2) Uani 1 1 d . .
H28A H 0.427209 0.170535 0.516270 0.084 Uiso 1 1 calc R U
C27 C 0.3797(8) 0.0642(8) 0.5721(5) 0.096(3) Uani 1 1 d . .
H27A H 0.441200 0.096130 0.628780 0.115 Uiso 1 1 calc R U
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
O1 Mn1 O2 91.24(15) . .
O1 Mn1 Br1 117.76(13) . .
O2 Mn1 Br1 98.46(11) . .
O1 Mn1 Br2 121.73(13) . .
O2 Mn1 Br2 103.20(12) . .
Br1 Mn1 Br2 115.34(4) . .
O3 Mn2 O4 91.56(15) . 1_566
O3 Mn2 Br3 128.86(13) . .
O4 Mn2 Br3 99.91(10) 1_566 .
O3 Mn2 Br4 113.17(13) . .
O4 Mn2 Br4 103.83(11) 1_566 .
Br3 Mn2 Br4 111.98(4) . .
O2 P2 C35 113.8(3) . .
O2 P2 C29 110.2(2) . .
C35 P2 C29 107.3(2) . .
O2 P2 C41 110.7(2) . .
C35 P2 C41 106.7(2) . .
C29 P2 C41 107.8(2) . .
O3 P3 C46 112.6(3) . .
O3 P3 C52 110.6(2) . .
C46 P3 C52 108.7(2) . .
O3 P3 C45 109.2(2) . .
C46 P3 C45 110.3(3) . .
C52 P3 C45 105.1(2) . .
O4 P4 C1 114.8(2) . .
O4 P4 C7 111.2(3) . .
C1 P4 C7 105.3(3) . .
O4 P4 C12 110.2(2) . .
C1 P4 C12 108.4(2) . .
C7 P4 C12 106.6(2) . .
O1 P1 C23 113.0(3) . .
O1 P1 C17 111.9(3) . .
C23 P1 C17 107.2(3) . .
O1 P1 C16 107.9(2) . .
C23 P1 C16 107.3(3) . .
C17 P1 C16 109.5(3) . .
P4 O4 Mn2 135.8(2) . 1_544
P2 O2 Mn1 146.9(2) . .
C41 N2 C45 117.0(4) . .
P3 O3 Mn2 167.9(3) . .
C16 N1 C12 117.0(4) . .
P1 O1 Mn1 169.3(3) . .
N2 C41 C42 122.9(5) . .
N2 C41 P2 116.5(4) . .
C42 C41 P2 120.5(4) . .
C32 C31 C30 119.6(6) . .
C32 C31 H31A 120.2 . .
C30 C31 H31A 120.2 . .
N1 C12 C13 123.3(5) . .
N1 C12 P4 115.9(4) . .
C13 C12 P4 120.8(4) . .
C15 C14 C13 118.7(5) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C12 C13 C14 118.6(5) . .
C12 C13 H13A 120.7 . .
C14 C13 H13A 120.7 . .
C1 C6 C5 119.7(6) . .
C1 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
C2 C1 C6 118.8(5) . .
C2 C1 P4 119.5(4) . .
C6 C1 P4 121.6(4) . .
C45 C44 C43 118.0(5) . .
C45 C44 H44A 121.0 . .
C43 C44 H44A 121.0 . .
C43 C42 C41 119.1(5) . .
C43 C42 H42A 120.4 . .
C41 C42 H42A 120.5 . .
N2 C45 C44 123.5(5) . .
N2 C45 P3 116.3(4) . .
C44 C45 P3 120.2(4) . .
C30 C29 C34 120.1(5) . .
C30 C29 P2 117.4(4) . .
C34 C29 P2 122.4(4) . .
C47 C46 C51 119.3(6) . .
C47 C46 P3 123.7(4) . .
C51 C46 P3 117.0(5) . .
C3 C4 C5 121.3(6) . .
C3 C4 H4B 119.4 . .
C5 C4 H4B 119.4 . .
C14 C15 C16 119.0(5) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C31 C32 C33 120.9(6) . .
C31 C32 H32A 119.6 . .
C33 C32 H32A 119.6 . .
C29 C30 C31 120.4(6) . .
C29 C30 H30A 119.8 . .
C31 C30 H30A 119.8 . .
N1 C16 C15 123.3(5) . .
N1 C16 P1 116.5(4) . .
C15 C16 P1 120.2(4) . .
C55 C54 C53 120.4(6) . .
C55 C54 H54A 119.8 . .
C53 C54 H54A 119.8 . .
C42 C43 C44 119.5(5) . .
C42 C43 H43A 120.2 . .
C44 C43 H43A 120.2 . .
C7 C11 C10 120.0(7) . .
C7 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C4 C3 C2 119.1(7) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C20 C21 C22 121.3(7) . .
C20 C21 H21A 119.3 . .
C22 C21 H21A 119.3 . .
C52 C57 C56 119.3(7) . .
C52 C57 H57A 120.3 . .
C56 C57 H57A 120.3 . .
C9 C01U C10 120.9(8) . .
C9 C01U H01A 119.6 . .
C10 C01U H01A 119.6 . .
C19 C20 C21 119.7(7) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C17 C18 C19 120.2(7) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C49 C48 C47 119.5(7) . .
C49 C48 H48A 120.3 . .
C47 C48 H48A 120.3 . .
C24 C23 C28 119.5(6) . .
C24 C23 P1 121.2(4) . .
C28 C23 P1 118.9(5) . .
C55 C56 C57 120.8(7) . .
C55 C56 H56A 119.6 . .
C57 C56 H56A 119.6 . .
C23 C24 C25 119.8(6) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C49 C50 C51 120.9(8) . .
C49 C50 H50A 119.5 . .
C51 C50 H50A 119.5 . .
C4 C5 C6 119.5(6) . .
C4 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
C35 C36 C37 120.5(7) . .
C35 C36 H36A 119.7 . .
C37 C36 H36A 119.7 . .
C01U C9 C8 120.4(8) . .
C01U C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C20 C19 C18 119.8(8) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
C50 C51 C46 119.7(8) . .
C50 C51 H51A 120.2 . .
C46 C51 H51A 120.2 . .
C39 C40 C35 119.8(7) . .
C39 C40 H40A 120.1 . .
C35 C40 H40A 120.1 . .
C26 C25 C24 121.0(8) . .
C26 C25 H25A 119.5 . .
C24 C25 H25A 119.5 . .
C25 C26 C27 120.0(7) . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C32 C33 C34 119.4(6) . .
C32 C33 H33A 120.3 . .
C34 C33 H33A 120.3 . .
C7 C8 C9 118.8(8) . .
C7 C8 H8A 120.6 . .
C9 C8 H8A 120.6 . .
C40 C39 C38 119.5(8) . .
C40 C39 H39A 120.3 . .
C38 C39 H39A 120.3 . .
C38 C37 C36 120.2(8) . .
C38 C37 H37A 119.9 . .
C36 C37 H37A 119.9 . .
C37 C38 C39 120.3(7) . .
C37 C38 H38A 119.8 . .
C39 C38 H38A 119.8 . .
C1 C2 C3 121.6(6) . .
C1 C2 H2B 119.2 . .
C3 C2 H2B 119.2 . .
C56 C55 C54 120.1(6) . .
C56 C55 H55A 119.9 . .
C54 C55 H55A 119.9 . .
C36 C35 C40 119.7(6) . .
C36 C35 P2 119.0(5) . .
C40 C35 P2 121.2(5) . .
C48 C47 C46 119.8(6) . .
C48 C47 H47A 120.1 . .
C46 C47 H47A 120.1 . .
C52 C53 C54 119.2(6) . .
C52 C53 H53A 120.4 . .
C54 C53 H53A 120.4 . .
C33 C34 C29 119.5(6) . .
C33 C34 H34A 120.2 . .
C29 C34 H34A 120.2 . .
C50 C49 C48 120.7(7) . .
C50 C49 H49A 119.6 . .
C48 C49 H49A 119.6 . .
C57 C52 C53 120.1(5) . .
C57 C52 P3 118.3(4) . .
C53 C52 P3 121.3(4) . .
C18 C17 C22 120.4(6) . .
C18 C17 P1 121.7(5) . .
C22 C17 P1 117.8(5) . .
C8 C7 C11 120.2(6) . .
C8 C7 P4 119.4(5) . .
C11 C7 P4 120.4(5) . .
C21 C22 C17 118.4(7) . .
C21 C22 H22A 120.8 . .
C17 C22 H22A 120.8 . .
C01U C10 C11 119.8(8) . .
C01U C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C27 C28 C23 118.7(7) . .
C27 C28 H28A 120.7 . .
C23 C28 H28A 120.7 . .
C26 C27 C28 121.0(7) . .
C26 C27 H27A 119.5 . .
C28 C27 H27A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Mn1 2.4677(10) .
Br3 Mn2 2.4728(10) .
Br4 Mn2 2.4974(10) .
Br2 Mn1 2.4938(10) .
Mn1 O1 2.005(4) .
Mn1 O2 2.098(4) .
Mn2 O3 2.021(4) .
Mn2 O4 2.133(4) 1_566
P2 O2 1.505(4) .
P2 C35 1.795(6) .
P2 C29 1.798(5) .
P2 C41 1.814(5) .
P3 O3 1.499(4) .
P3 C46 1.794(6) .
P3 C52 1.805(5) .
P3 C45 1.814(5) .
P4 O4 1.504(4) .
P4 C1 1.795(6) .
P4 C7 1.802(6) .
P4 C12 1.812(5) .
P1 O1 1.503(4) .
P1 C23 1.794(5) .
P1 C17 1.793(6) .
P1 C16 1.811(5) .
N2 C41 1.346(6) .
N2 C45 1.350(6) .
N1 C16 1.342(6) .
N1 C12 1.348(6) .
C41 C42 1.387(7) .
C31 C32 1.369(9) .
C31 C30 1.387(8) .
C31 H31A 0.9300 .
C12 C13 1.379(7) .
C14 C15 1.378(7) .
C14 C13 1.389(7) .
C14 H14A 0.9300 .
C13 H13A 0.9300 .
C6 C1 1.393(8) .
C6 C5 1.398(8) .
C6 H6A 0.9300 .
C1 C2 1.362(8) .
C44 C45 1.379(7) .
C44 C43 1.397(7) .
C44 H44A 0.9300 .
C42 C43 1.358(8) .
C42 H42A 0.9300 .
C29 C30 1.372(7) .
C29 C34 1.394(8) .
C46 C47 1.387(9) .
C46 C51 1.386(8) .
C4 C3 1.359(10) .
C4 C5 1.367(9) .
C4 H4B 0.9300 .
C15 C16 1.379(7) .
C15 H15A 0.9300 .
C32 C33 1.388(9) .
C32 H32A 0.9300 .
C30 H30A 0.9300 .
C54 C55 1.365(9) .
C54 C53 1.394(8) .
C54 H54A 0.9300 .
C43 H43A 0.9300 .
C11 C7 1.381(9) .
C11 C10 1.383(9) .
C11 H11A 0.9300 .
C3 C2 1.388(9) .
C3 H3A 0.9300 .
C21 C20 1.370(11) .
C21 C22 1.385(10) .
C21 H21A 0.9300 .
C57 C52 1.372(8) .
C57 C56 1.397(9) .
C57 H57A 0.9300 .
C01U C9 1.357(12) .
C01U C10 1.358(12) .
C01U H01A 0.9300 .
C20 C19 1.364(11) .
C20 H20A 0.9300 .
C18 C17 1.361(9) .
C18 C19 1.397(10) .
C18 H18A 0.9300 .
C48 C49 1.381(10) .
C48 C47 1.386(9) .
C48 H48A 0.9300 .
C23 C24 1.377(9) .
C23 C28 1.394(8) .
C56 C55 1.348(10) .
C56 H56A 0.9300 .
C24 C25 1.385(9) .
C24 H24A 0.9300 .
C50 C49 1.340(11) .
C50 C51 1.380(11) .
C50 H50A 0.9300 .
C5 H5A 0.9300 .
C36 C35 1.371(8) .
C36 C37 1.382(10) .
C36 H36A 0.9300 .
C9 C8 1.403(10) .
C9 H9A 0.9300 .
C19 H19A 0.9300 .
C51 H51A 0.9300 .
C40 C39 1.389(9) .
C40 C35 1.392(8) .
C40 H40A 0.9300 .
C25 C26 1.347(11) .
C25 H25A 0.9300 .
C26 C27 1.361(12) .
C26 H26A 0.9300 .
C33 C34 1.389(8) .
C33 H33A 0.9300 .
C8 C7 1.374(9) .
C8 H8A 0.9300 .
C39 C38 1.390(11) .
C39 H39A 0.9300 .
C37 C38 1.364(12) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C2 H2B 0.9300 .
C55 H55A 0.9300 .
C47 H47A 0.9300 .
C53 C52 1.379(8) .
C53 H53A 0.9300 .
C34 H34A 0.9300 .
C49 H49A 0.9300 .
C17 C22 1.390(8) .
C22 H22A 0.9300 .
C10 H10A 0.9300 .
C28 C27 1.394(10) .
C28 H28A 0.9300 .
C27 H27A 0.9300 .
