#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122614.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_7122614
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                98.582(2)
_cell_angle_beta                 111.110(2)
_cell_angle_gamma                108.380(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2006(8)
_cell_length_b                   15.1682(8)
_cell_length_c                   16.4695(9)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.96
_cell_volume                     2787.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0563
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_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            58591
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_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         0.685
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0267
_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)+(0.0417P)²+0.9358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8121
_reflns_number_total             9622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           140_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        2787.8(3)
_cod_database_code               7122614
_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   0.336
_shelx_estimated_absorpt_t_max   0.722
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
Br3 Br 0.21212(2) 0.93771(2) 0.93566(2) 0.02062(8) Uani 1 1 d . .
Br1 Br 0.22288(2) 0.44865(2) 0.43484(2) 0.02167(8) Uani 1 1 d . .
Br2 Br -0.11379(2) 0.22067(2) 0.29975(2) 0.02309(8) Uani 1 1 d . .
Br4 Br -0.10606(2) 0.69881(2) 0.81316(2) 0.02333(8) Uani 1 1 d . .
Mn1 Mn 0.10793(4) 0.27018(3) 0.36763(3) 0.01731(10) Uani 1 1 d . .
Mn2 Mn 0.11674(4) 0.75635(3) 0.88439(3) 0.01910(11) Uani 1 1 d . .
P2 P 0.19175(6) 0.28415(5) 0.59596(5) 0.01552(16) Uani 1 1 d . .
P4 P 0.22183(6) -0.19463(5) 0.11371(5) 0.01630(16) Uani 1 1 d . .
P3 P 0.23658(7) 0.58807(5) 0.84297(5) 0.01738(16) Uani 1 1 d . .
P1 P 0.25506(7) 0.12086(5) 0.33607(5) 0.01887(17) Uani 1 1 d . .
O3 O 0.16805(18) 0.64607(14) 0.85709(12) 0.0248(5) Uani 1 1 d . .
O4 O 0.15194(16) -0.26170(13) 0.01769(12) 0.0213(4) Uani 1 1 d . .
O1 O 0.18384(18) 0.17955(14) 0.34119(12) 0.0266(5) Uani 1 1 d . .
O2 O 0.14008(17) 0.24047(13) 0.49461(12) 0.0203(4) Uani 1 1 d . .
N2 N 0.19831(19) 0.43892(15) 0.70759(14) 0.0156(5) Uani 1 1 d . .
C15 C 0.0061(2) -0.0484(2) 0.08202(18) 0.0178(6) Uani 1 1 d . .
H15A H -0.067668 -0.053327 0.038606 0.021 Uiso 1 1 calc R U
N1 N 0.22105(19) -0.03620(15) 0.21190(14) 0.0157(5) Uani 1 1 d . .
C45 C 0.0564(2) 0.5118(2) 0.66611(18) 0.0187(6) Uani 1 1 d . .
H45A H 0.031150 0.560953 0.682701 0.022 Uiso 1 1 calc R U
C35 C 0.1478(3) 0.2138(2) 0.73368(19) 0.0230(6) Uani 1 1 d . .
H35A H 0.161741 0.278091 0.763235 0.028 Uiso 1 1 calc R U
C6 C 0.4258(2) -0.0324(2) 0.14973(18) 0.0215(6) Uani 1 1 d . .
H6A H 0.377656 0.003621 0.138047 0.026 Uiso 1 1 calc R U
C4 C 0.6152(3) -0.0402(2) 0.1872(2) 0.0314(8) Uani 1 1 d . .
H4B H 0.696750 -0.009607 0.201159 0.038 Uiso 1 1 calc R U
C30 C 0.1492(2) 0.19226(19) 0.64859(18) 0.0180(6) Uani 1 1 d . .
C14 C 0.0507(2) -0.1170(2) 0.06593(18) 0.0171(6) Uani 1 1 d . .
H14A H 0.008226 -0.169868 0.011434 0.020 Uiso 1 1 calc R U
C32 C 0.1008(3) 0.0247(2) 0.6454(2) 0.0254(7) Uani 1 1 d . .
H32A H 0.082801 -0.040307 0.614627 0.030 Uiso 1 1 calc R U
C16 C 0.0707(2) 0.0274(2) 0.16237(18) 0.0182(6) Uani 1 1 d . .
H16A H 0.043829 0.076949 0.173938 0.022 Uiso 1 1 calc R U
C13 C 0.1593(2) -0.10661(19) 0.13152(17) 0.0158(6) Uani 1 1 d . .
C42 C 0.1370(2) 0.37552(19) 0.62360(17) 0.0158(6) Uani 1 1 d . .
C1 C 0.3767(2) -0.1295(2) 0.14631(17) 0.0183(6) Uani 1 1 d . .
C46 C 0.1574(2) 0.50616(18) 0.72719(17) 0.0155(6) Uani 1 1 d . .
C31 C 0.1248(2) 0.09723(19) 0.60464(19) 0.0213(6) Uani 1 1 d . .
H31A H 0.124597 0.082051 0.546479 0.026 Uiso 1 1 calc R U
C33 C 0.1030(3) 0.0468(2) 0.7307(2) 0.0274(7) Uani 1 1 d . .
H33A H 0.088832 -0.002874 0.759241 0.033 Uiso 1 1 calc R U
C43 C 0.0335(2) 0.3748(2) 0.55826(18) 0.0181(6) Uani 1 1 d . .
H43A H -0.008182 0.327585 0.499988 0.022 Uiso 1 1 calc R U
C44 C -0.0066(2) 0.4442(2) 0.58043(18) 0.0202(6) Uani 1 1 d . .
H44A H -0.076644 0.445737 0.537474 0.024 Uiso 1 1 calc R U
C34 C 0.1259(3) 0.1410(2) 0.7748(2) 0.0286(7) Uani 1 1 d . .
H34A H 0.126566 0.155686 0.833132 0.034 Uiso 1 1 calc R U
C53 C 0.2440(2) 0.50952(19) 0.91496(18) 0.0196(6) Uani 1 1 d . .
C21 C 0.2964(3) -0.0283(3) 0.5600(2) 0.0399(9) Uani 1 1 d . .
H21A H 0.302976 -0.057640 0.607685 0.048 Uiso 1 1 calc R U
C3 C 0.5680(3) -0.1362(2) 0.1841(2) 0.0344(8) Uani 1 1 d . .
H3A H 0.617037 -0.171504 0.195951 0.041 Uiso 1 1 calc R U
C37 C 0.4120(3) 0.3685(2) 0.5991(2) 0.0316(8) Uani 1 1 d . .
H37A H 0.370516 0.350162 0.534578 0.038 Uiso 1 1 calc R U
C54 C 0.3200(3) 0.4619(2) 0.92716(18) 0.0233(7) Uani 1 1 d . .
H54A H 0.376425 0.475739 0.902753 0.028 Uiso 1 1 calc R U
C19 C 0.1931(3) -0.0345(2) 0.4049(2) 0.0269(7) Uani 1 1 d . .
H19A H 0.129066 -0.068197 0.346224 0.032 Uiso 1 1 calc R U
C29 C 0.4800(3) 0.1569(2) 0.3448(2) 0.0322(8) Uani 1 1 d . .
H29A H 0.458429 0.088625 0.331398 0.039 Uiso 1 1 calc R U
C10 C 0.2079(3) -0.3582(3) 0.3233(3) 0.0434(10) Uani 1 1 d . .
H10A H 0.205413 -0.392242 0.366999 0.052 Uiso 1 1 calc R U
C38 C 0.5342(3) 0.4209(3) 0.6421(3) 0.0458(10) Uani 1 1 d . .
H38A H 0.576076 0.438691 0.606673 0.055 Uiso 1 1 calc R U
C2 C 0.4492(3) -0.1814(2) 0.1637(2) 0.0270(7) Uani 1 1 d . .
H2B H 0.416774 -0.247699 0.161512 0.032 Uiso 1 1 calc R U
C55 C 0.3136(3) 0.3938(2) 0.97510(19) 0.0285(7) Uani 1 1 d . .
H55A H 0.364857 0.360478 0.982842 0.034 Uiso 1 1 calc R U
C20 C 0.2050(3) -0.0771(2) 0.4751(2) 0.0356(8) Uani 1 1 d . .
H20A H 0.149330 -0.140433 0.463968 0.043 Uiso 1 1 calc R U
C51 C 0.5495(3) 0.8178(2) 0.9455(2) 0.0440(9) Uani 1 1 d . .
H51A H 0.584977 0.880839 0.987878 0.053 Uiso 1 1 calc R U
C24 C 0.3996(3) 0.1962(2) 0.35046(18) 0.0234(7) Uani 1 1 d . .
C17 C 0.1755(2) 0.02950(19) 0.22566(17) 0.0163(6) Uani 1 1 d . .
C8 C 0.2769(3) -0.2100(2) 0.2888(2) 0.0307(7) Uani 1 1 d . .
H8A H 0.321674 -0.141730 0.308772 0.037 Uiso 1 1 calc R U
C57 C 0.1591(3) 0.4238(3) 1.0016(2) 0.0387(9) Uani 1 1 d . .
H57A H 0.104575 0.411290 1.027872 0.046 Uiso 1 1 calc R U
C48 C 0.4481(3) 0.6343(2) 0.82266(19) 0.0258(7) Uani 1 1 d . .
H48A H 0.413741 0.571214 0.780654 0.031 Uiso 1 1 calc R U
C52 C 0.4362(3) 0.7566(2) 0.9264(2) 0.0347(8) Uani 1 1 d . .
H52A H 0.393437 0.777203 0.955257 0.042 Uiso 1 1 calc R U
C9 C 0.2731(3) -0.2594(3) 0.3520(2) 0.0411(9) Uani 1 1 d . .
H9A H 0.315393 -0.225374 0.415219 0.049 Uiso 1 1 calc R U
C28 C 0.5919(3) 0.2188(2) 0.3590(2) 0.0380(8) Uani 1 1 d . .
H28A H 0.646871 0.192781 0.354009 0.046 Uiso 1 1 calc R U
C49 C 0.5620(3) 0.6973(2) 0.8428(2) 0.0321(8) Uani 1 1 d . .
H49A H 0.605912 0.677562 0.814600 0.039 Uiso 1 1 calc R U
C41 C 0.4134(3) 0.3669(2) 0.7454(2) 0.0265(7) Uani 1 1 d . .
H41A H 0.372581 0.347234 0.781051 0.032 Uiso 1 1 calc R U
C12 C 0.1495(3) -0.3595(2) 0.1672(2) 0.0319(8) Uani 1 1 d . .
H12A H 0.106800 -0.394129 0.104093 0.038 Uiso 1 1 calc R U
C11 C 0.1466(3) -0.4081(3) 0.2321(3) 0.0452(10) Uani 1 1 d . .
H11A H 0.101785 -0.476297 0.213182 0.054 Uiso 1 1 calc R U
C58 C 0.1644(3) 0.4918(2) 0.9534(2) 0.0303(7) Uani 1 1 d . .
H58A H 0.113987 0.525763 0.946764 0.036 Uiso 1 1 calc R U
C39 C 0.5951(3) 0.4471(2) 0.7357(3) 0.0422(9) Uani 1 1 d . .
H39A H 0.678229 0.484468 0.764580 0.051 Uiso 1 1 calc R U
C36 C 0.3506(2) 0.34311(19) 0.65122(19) 0.0195(6) Uani 1 1 d . .
C25 C 0.4316(3) 0.2965(2) 0.36984(19) 0.0297(7) Uani 1 1 d . .
H25A H 0.376281 0.323241 0.372322 0.036 Uiso 1 1 calc R U
C47 C 0.3842(3) 0.66358(19) 0.86398(18) 0.0220(7) Uani 1 1 d . .
C5 C 0.5453(3) 0.0118(2) 0.1702(2) 0.0281(7) Uani 1 1 d . .
H5A H 0.578652 0.078070 0.172547 0.034 Uiso 1 1 calc R U
C27 C 0.6234(3) 0.3181(2) 0.3805(2) 0.0385(9) Uani 1 1 d . .
H27A H 0.700833 0.360268 0.391955 0.046 Uiso 1 1 calc R U
C50 C 0.6113(3) 0.7886(2) 0.9041(2) 0.0386(9) Uani 1 1 d . .
H50A H 0.689137 0.831826 0.917590 0.046 Uiso 1 1 calc R U
C18 C 0.2757(3) 0.0580(2) 0.42125(18) 0.0211(6) Uani 1 1 d . .
C7 C 0.2158(2) -0.2592(2) 0.19591(19) 0.0210(6) Uani 1 1 d . .
C56 C 0.2322(3) 0.3748(2) 1.0115(2) 0.0318(8) Uani 1 1 d . .
H56A H 0.226977 0.327589 1.043531 0.038 Uiso 1 1 calc R U
C26 C 0.5437(3) 0.3564(2) 0.3853(2) 0.0368(8) Uani 1 1 d . .
H26A H 0.566186 0.424784 0.399499 0.044 Uiso 1 1 calc R U
C23 C 0.3691(3) 0.1061(3) 0.5073(2) 0.0357(8) Uani 1 1 d . .
H23A H 0.426387 0.168732 0.518571 0.043 Uiso 1 1 calc R U
C40 C 0.5354(3) 0.4192(2) 0.7873(2) 0.0360(8) Uani 1 1 d . .
H40A H 0.577715 0.435716 0.851620 0.043 Uiso 1 1 calc R U
C22 C 0.3792(3) 0.0631(3) 0.5768(2) 0.0439(9) Uani 1 1 d . .
H22A H 0.442755 0.096462 0.635847 0.053 Uiso 1 1 calc R U
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 87.71(7) . .
O1 Mn1 Br1 121.72(6) . .
O2 Mn1 Br1 95.33(5) . .
O1 Mn1 Br2 122.95(6) . .
O2 Mn1 Br2 100.97(5) . .
Br1 Mn1 Br2 113.494(18) . .
O3 Mn2 O4 87.93(7) . 1_566
O3 Mn2 Br3 135.92(6) . .
O4 Mn2 Br3 96.54(5) 1_566 .
O3 Mn2 Br4 111.75(6) . .
O4 Mn2 Br4 101.34(5) 1_566 .
Br3 Mn2 Br4 110.236(18) . .
O2 P2 C36 114.40(12) . .
O2 P2 C30 110.47(12) . .
C36 P2 C30 107.17(12) . .
O2 P2 C42 110.73(11) . .
C36 P2 C42 106.49(13) . .
C30 P2 C42 107.23(12) . .
O4 P4 C1 114.95(12) . .
O4 P4 C7 111.79(12) . .
C1 P4 C7 105.27(12) . .
O4 P4 C13 110.33(11) . .
C1 P4 C13 108.27(13) . .
C7 P4 C13 105.70(12) . .
O3 P3 C47 112.43(13) . .
O3 P3 C53 110.96(12) . .
C47 P3 C53 109.01(13) . .
O3 P3 C46 109.21(12) . .
C47 P3 C46 110.07(13) . .
C53 P3 C46 104.90(12) . .
O1 P1 C24 111.27(13) . .
O1 P1 C18 113.02(12) . .
C24 P1 C18 107.19(13) . .
O1 P1 C17 108.01(12) . .
C24 P1 C17 109.94(13) . .
C18 P1 C17 107.33(12) . .
P3 O3 Mn2 164.25(14) . .
P4 O4 Mn2 134.98(11) . 1_544
P1 O1 Mn1 171.16(13) . .
P2 O2 Mn1 145.36(11) . .
C42 N2 C46 116.7(2) . .
C14 C15 C16 118.9(2) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C13 N1 C17 116.5(2) . .
C44 C45 C46 118.5(2) . .
C44 C45 H45A 120.8 . .
C46 C45 H45A 120.8 . .
C34 C35 C30 119.8(3) . .
C34 C35 H35A 120.1 . .
C30 C35 H35A 120.1 . .
C5 C6 C1 120.0(3) . .
C5 C6 H6A 120.0 . .
C1 C6 H6A 120.0 . .
C5 C4 C3 120.6(3) . .
C5 C4 H4B 119.7 . .
C3 C4 H4B 119.7 . .
C31 C30 C35 119.6(2) . .
C31 C30 P2 117.6(2) . .
C35 C30 P2 122.7(2) . .
C15 C14 C13 118.4(3) . .
C15 C14 H14A 120.8 . .
C13 C14 H14A 120.8 . .
C31 C32 C33 120.1(3) . .
C31 C32 H32A 119.9 . .
C33 C32 H32A 119.9 . .
C15 C16 C17 118.7(2) . .
C15 C16 H16A 120.6 . .
C17 C16 H16A 120.6 . .
N1 C13 C14 123.7(2) . .
N1 C13 P4 116.04(19) . .
C14 C13 P4 120.2(2) . .
N2 C42 C43 123.6(2) . .
N2 C42 P2 117.21(19) . .
C43 C42 P2 119.2(2) . .
C6 C1 C2 119.1(3) . .
C6 C1 P4 123.1(2) . .
C2 C1 P4 117.7(2) . .
N2 C46 C45 123.6(2) . .
N2 C46 P3 116.52(19) . .
C45 C46 P3 119.8(2) . .
C32 C31 C30 120.2(3) . .
C32 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C32 C33 C34 120.2(3) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C44 C43 C42 118.4(3) . .
C44 C43 H43A 120.8 . .
C42 C43 H43A 120.8 . .
C43 C44 C45 119.2(3) . .
C43 C44 H44A 120.4 . .
C45 C44 H44A 120.4 . .
C33 C34 C35 120.0(3) . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C54 C53 C58 120.0(3) . .
C54 C53 P3 122.0(2) . .
C58 C53 P3 117.9(2) . .
C20 C21 C22 120.5(3) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C4 C3 C2 120.1(3) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C38 C37 C36 119.6(3) . .
C38 C37 H37A 120.2 . .
C36 C37 H37A 120.2 . .
C53 C54 C55 120.0(3) . .
C53 C54 H54A 120.0 . .
C55 C54 H54A 120.0 . .
C20 C19 C18 119.6(3) . .
C20 C19 H19A 120.2 . .
C18 C19 H19A 120.2 . .
C28 C29 C24 119.2(3) . .
C28 C29 H29A 120.4 . .
C24 C29 H29A 120.4 . .
C11 C10 C9 120.5(3) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C39 C38 C37 120.5(3) . .
C39 C38 H38A 119.7 . .
C37 C38 H38A 119.7 . .
C3 C2 C1 120.1(3) . .
C3 C2 H2B 120.0 . .
C1 C2 H2B 120.0 . .
C56 C55 C54 119.8(3) . .
C56 C55 H55A 120.1 . .
C54 C55 H55A 120.1 . .
C21 C20 C19 120.4(3) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C50 C51 C52 120.5(3) . .
C50 C51 H51A 119.8 . .
C52 C51 H51A 119.8 . .
C29 C24 C25 120.1(3) . .
C29 C24 P1 121.5(2) . .
C25 C24 P1 118.4(2) . .
N1 C17 C16 123.6(2) . .
N1 C17 P1 116.36(19) . .
C16 C17 P1 119.9(2) . .
C9 C8 C7 120.6(3) . .
C9 C8 H8A 119.7 . .
C7 C8 H8A 119.7 . .
C56 C57 C58 120.3(3) . .
C56 C57 H57A 119.8 . .
C58 C57 H57A 119.8 . .
C49 C48 C47 119.9(3) . .
C49 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C51 C52 C47 119.6(3) . .
C51 C52 H52A 120.2 . .
C47 C52 H52A 120.2 . .
C8 C9 C10 119.9(3) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C27 C28 C29 120.0(3) . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C50 C49 C48 119.6(3) . .
C50 C49 H49A 120.2 . .
C48 C49 H49A 120.2 . .
C40 C41 C36 120.2(3) . .
C40 C41 H41A 119.9 . .
C36 C41 H41A 119.9 . .
C11 C12 C7 119.2(3) . .
C11 C12 H12A 120.4 . .
C7 C12 H12A 120.4 . .
C10 C11 C12 120.5(3) . .
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 . .
C53 C58 C57 119.6(3) . .
C53 C58 H58A 120.2 . .
C57 C58 H58A 120.2 . .
C38 C39 C40 120.1(3) . .
C38 C39 H39A 120.0 . .
C40 C39 H39A 120.0 . .
C41 C36 C37 119.4(3) . .
C41 C36 P2 121.3(2) . .
C37 C36 P2 119.2(2) . .
C26 C25 C24 119.6(3) . .
C26 C25 H25A 120.2 . .
C24 C25 H25A 120.2 . .
C48 C47 C52 119.5(3) . .
C48 C47 P3 123.6(2) . .
C52 C47 P3 116.9(2) . .
C4 C5 C6 120.1(3) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C26 C27 C28 120.6(3) . .
C26 C27 H27A 119.7 . .
C28 C27 H27A 119.7 . .
C51 C50 C49 120.9(3) . .
C51 C50 H50A 119.6 . .
C49 C50 H50A 119.6 . .
C23 C18 C19 119.5(3) . .
C23 C18 P1 119.3(2) . .
C19 C18 P1 120.9(2) . .
C8 C7 C12 119.3(3) . .
C8 C7 P4 120.5(2) . .
C12 C7 P4 120.2(2) . .
C57 C56 C55 120.3(3) . .
C57 C56 H56A 119.8 . .
C55 C56 H56A 119.8 . .
C27 C26 C25 120.5(3) . .
C27 C26 H26A 119.8 . .
C25 C26 H26A 119.8 . .
C22 C23 C18 120.3(3) . .
C22 C23 H23A 119.8 . .
C18 C23 H23A 119.8 . .
C39 C40 C41 120.1(3) . .
C39 C40 H40A 120.0 . .
C41 C40 H40A 120.0 . .
C21 C22 C23 119.7(3) . .
C21 C22 H22A 120.2 . .
C23 C22 H22A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br3 Mn2 2.4945(5) .
Br1 Mn1 2.4822(5) .
Br2 Mn1 2.5271(5) .
Br4 Mn2 2.5255(5) .
Mn1 O1 2.0218(19) .
Mn1 O2 2.1259(18) .
Mn2 O3 2.0417(19) .
Mn2 O4 2.1530(18) 1_566
P2 O2 1.5018(19) .
P2 C36 1.796(3) .
P2 C30 1.796(3) .
P2 C42 1.825(3) .
P4 O4 1.5046(19) .
P4 C1 1.795(3) .
P4 C7 1.795(3) .
P4 C13 1.817(3) .
P3 O3 1.496(2) .
P3 C47 1.794(3) .
P3 C53 1.802(3) .
P3 C46 1.819(3) .
P1 O1 1.499(2) .
P1 C24 1.795(3) .
P1 C18 1.800(3) .
P1 C17 1.812(3) .
N2 C42 1.341(3) .
N2 C46 1.346(3) .
C15 C14 1.383(4) .
C15 C16 1.384(4) .
C15 H15A 0.9500 .
N1 C13 1.345(3) .
N1 C17 1.348(3) .
C45 C44 1.385(4) .
C45 C46 1.389(4) .
C45 H45A 0.9500 .
C35 C34 1.387(4) .
C35 C30 1.399(4) .
C35 H35A 0.9500 .
C6 C5 1.390(4) .
C6 C1 1.393(4) .
C6 H6A 0.9500 .
C4 C5 1.376(4) .
C4 C3 1.376(4) .
C4 H4B 0.9500 .
C30 C31 1.390(4) .
C14 C13 1.392(4) .
C14 H14A 0.9500 .
C32 C31 1.383(4) .
C32 C33 1.383(4) .
C32 H32A 0.9500 .
C16 C17 1.387(4) .
C16 H16A 0.9500 .
C42 C43 1.397(4) .
C1 C2 1.400(4) .
C31 H31A 0.9500 .
C33 C34 1.386(4) .
C33 H33A 0.9500 .
C43 C44 1.378(4) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C34 H34A 0.9500 .
C53 C54 1.388(4) .
C53 C58 1.388(4) .
C21 C20 1.368(5) .
C21 C22 1.380(5) .
C21 H21A 0.9500 .
C3 C2 1.384(4) .
C3 H3A 0.9500 .
C37 C38 1.392(5) .
C37 C36 1.394(4) .
C37 H37A 0.9500 .
C54 C55 1.390(4) .
C54 H54A 0.9500 .
C19 C20 1.390(4) .
C19 C18 1.392(4) .
C19 H19A 0.9500 .
C29 C28 1.390(4) .
C29 C24 1.395(4) .
C29 H29A 0.9500 .
C10 C11 1.371(5) .
C10 C9 1.376(5) .
C10 H10A 0.9500 .
C38 C39 1.379(5) .
C38 H38A 0.9500 .
C2 H2B 0.9500 .
C55 C56 1.385(4) .
C55 H55A 0.9500 .
C20 H20A 0.9500 .
C51 C50 1.366(5) .
C51 C52 1.378(5) .
C51 H51A 0.9500 .
C24 C25 1.395(4) .
C8 C9 1.375(4) .
C8 C7 1.393(4) .
C8 H8A 0.9500 .
C57 C56 1.374(4) .
C57 C58 1.392(4) .
C57 H57A 0.9500 .
C48 C49 1.387(4) .
C48 C47 1.389(4) .
C48 H48A 0.9500 .
C52 C47 1.402(4) .
C52 H52A 0.9500 .
C9 H9A 0.9500 .
C28 C27 1.381(5) .
C28 H28A 0.9500 .
C49 C50 1.380(5) .
C49 H49A 0.9500 .
C41 C40 1.389(4) .
C41 C36 1.393(4) .
C41 H41A 0.9500 .
C12 C11 1.391(4) .
C12 C7 1.397(4) .
C12 H12A 0.9500 .
C11 H11A 0.9500 .
C58 H58A 0.9500 .
C39 C40 1.381(5) .
C39 H39A 0.9500 .
C25 C26 1.376(4) .
C25 H25A 0.9500 .
C5 H5A 0.9500 .
C27 C26 1.371(5) .
C27 H27A 0.9500 .
C50 H50A 0.9500 .
C18 C23 1.388(4) .
C56 H56A 0.9500 .
C26 H26A 0.9500 .
C23 C22 1.386(4) .
C23 H23A 0.9500 .
C40 H40A 0.9500 .
C22 H22A 0.9500 .
