#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122621.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_7122621
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                99.95(2)
_cell_angle_beta                 104.61(2)
_cell_angle_gamma                100.46(2)
_cell_formula_units_Z            4
_cell_length_a                   12.352(10)
_cell_length_b                   15.347(11)
_cell_length_c                   17.295(12)
_cell_measurement_reflns_used    8015
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.37
_cell_volume                     3036(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      360(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.1037
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62247
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        24.000
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_min         2.219
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_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         0.668
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0592
_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)+(0.0872P)²+5.2490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5292
_reflns_number_total             9022
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           360_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               7122621
_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   0.361
_shelx_estimated_absorpt_t_max   0.740
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 0.11127(8) 0.54897(6) 0.89697(6) 0.0542(3) Uani 1 1 d . .
Mn2 Mn 0.11723(8) 0.03916(6) 0.41092(6) 0.0539(3) Uani 1 1 d . .
Br1 Br 0.20965(6) 0.42758(5) 0.93204(5) 0.0728(3) Uani 1 1 d . .
Br2 Br -0.10308(6) 0.49346(5) 0.85248(6) 0.0894(3) Uani 1 1 d . .
Br3 Br 0.22270(6) -0.08084(5) 0.43761(5) 0.0691(3) Uani 1 1 d . .
Br4 Br -0.09797(7) -0.00693(6) 0.36541(7) 0.0976(3) Uani 1 1 d . .
P1 P 0.20887(14) 1.04991(11) 1.23796(10) 0.0466(4) Uani 1 1 d . .
P2 P 0.25024(15) 0.76940(11) 1.02316(11) 0.0523(5) Uani 1 1 d . .
P3 P 0.21780(15) 0.55176(11) 0.73462(10) 0.0496(4) Uani 1 1 d . .
P4 P 0.25995(17) 0.25812(12) 0.53486(11) 0.0569(5) Uani 1 1 d . .
O1 O 0.1811(4) 0.6765(3) 0.9719(3) 0.0718(14) Uani 1 1 d . .
O2 O 0.1522(4) 0.5808(3) 0.7929(3) 0.0635(12) Uani 1 1 d . .
O3 O 0.1934(5) 0.1622(3) 0.4895(3) 0.0804(15) Uani 1 1 d . .
O4 O 0.1644(4) 0.0723(3) 0.3103(3) 0.0657(13) Uani 1 1 d . .
N1 N 0.2108(4) 0.8977(3) 1.1342(3) 0.0452(12) Uani 1 1 d . .
N2 N 0.2199(4) 0.3942(3) 0.6375(3) 0.0455(12) Uani 1 1 d . .
C1 C 0.1639(5) 1.1164(4) 1.1645(4) 0.0526(17) Uani 1 1 d . .
C2 C 0.1556(6) 1.2037(5) 1.1961(5) 0.070(2) Uani 1 1 d . .
H2B H 0.166925 1.223033 1.252188 0.084 Uiso 1 1 calc R U
C3 C 0.1307(7) 1.2617(5) 1.1457(6) 0.086(3) Uani 1 1 d . .
H3A H 0.125326 1.320012 1.167596 0.103 Uiso 1 1 calc R U
C4 C 0.1139(7) 1.2338(6) 1.0630(7) 0.094(3) Uani 1 1 d . .
H4B H 0.097673 1.273294 1.028912 0.113 Uiso 1 1 calc R U
C5 C 0.1210(8) 1.1478(7) 1.0305(5) 0.098(3) Uani 1 1 d . .
H5A H 0.110436 1.129438 0.974403 0.118 Uiso 1 1 calc R U
C6 C 0.1440(7) 1.0873(5) 1.0811(5) 0.079(2) Uani 1 1 d . .
H6A H 0.145865 1.028107 1.058742 0.095 Uiso 1 1 calc R U
C7 C 0.3642(6) 1.0712(4) 1.2657(4) 0.0571(18) Uani 1 1 d . .
C8 C 0.4241(8) 1.0613(7) 1.3399(6) 0.118(4) Uani 1 1 d . .
H8A H 0.385830 1.049250 1.378221 0.142 Uiso 1 1 calc R U
C9 C 0.5431(11) 1.0691(11) 1.3591(9) 0.174(7) Uani 1 1 d . .
H9A H 0.583320 1.062162 1.410060 0.208 Uiso 1 1 calc R U
C10 C 0.5995(9) 1.0864(7) 1.3047(10) 0.141(5) Uani 1 1 d . .
H10A H 0.678147 1.089595 1.317656 0.169 Uiso 1 1 calc R U
C11 C 0.5432(8) 1.0993(6) 1.2304(8) 0.115(3) Uani 1 1 d . .
H11A H 0.583183 1.113420 1.193554 0.138 Uiso 1 1 calc R U
C12 C 0.4240(7) 1.0910(5) 1.2106(6) 0.087(2) Uani 1 1 d . .
H12A H 0.384536 1.098781 1.159855 0.104 Uiso 1 1 calc R U
C13 C 0.1553(5) 0.9287(4) 1.1873(4) 0.0439(15) Uani 1 1 d . .
C14 C 0.0640(6) 0.8728(5) 1.2035(4) 0.0561(17) Uani 1 1 d . .
H14A H 0.025723 0.896942 1.238753 0.067 Uiso 1 1 calc R U
C15 C 0.0322(6) 0.7805(5) 1.1656(4) 0.0619(19) Uani 1 1 d . .
H15A H -0.027677 0.741956 1.175447 0.074 Uiso 1 1 calc R U
C16 C 0.0910(6) 0.7467(4) 1.1129(4) 0.0538(17) Uani 1 1 d . .
H16A H 0.072785 0.684892 1.088337 0.065 Uiso 1 1 calc R U
C17 C 0.1776(5) 0.8071(4) 1.0976(4) 0.0443(15) Uani 1 1 d . .
C18 C 0.2534(6) 0.8533(4) 0.9616(4) 0.0540(17) Uani 1 1 d . .
C19 C 0.3319(7) 0.9375(5) 0.9895(5) 0.080(2) Uani 1 1 d . .
H19A H 0.389307 0.949812 1.039261 0.095 Uiso 1 1 calc R U
C20 C 0.3251(8) 1.0039(6) 0.9432(6) 0.096(3) Uani 1 1 d . .
H20A H 0.376472 1.060636 0.962427 0.115 Uiso 1 1 calc R U
C21 C 0.2405(9) 0.9837(7) 0.8681(6) 0.097(3) Uani 1 1 d . .
H21A H 0.236569 1.026745 0.836261 0.117 Uiso 1 1 calc R U
C22 C 0.1634(8) 0.9017(7) 0.8407(6) 0.096(3) Uani 1 1 d . .
H22A H 0.106024 0.889700 0.791087 0.115 Uiso 1 1 calc R U
C23 C 0.1696(7) 0.8356(6) 0.8862(5) 0.084(2) Uani 1 1 d . .
H23A H 0.117501 0.779209 0.866264 0.100 Uiso 1 1 calc R U
C24 C 0.3966(6) 0.7710(4) 1.0769(5) 0.0602(18) Uani 1 1 d . .
C25 C 0.4589(7) 0.8284(5) 1.1532(5) 0.072(2) Uani 1 1 d . .
H25A H 0.424312 0.868690 1.179264 0.087 Uiso 1 1 calc R U
C26 C 0.5722(7) 0.8265(7) 1.1909(6) 0.091(3) Uani 1 1 d . .
H26A H 0.612199 0.864967 1.241902 0.110 Uiso 1 1 calc R U
C27 C 0.6244(8) 0.7681(8) 1.1532(8) 0.104(3) Uani 1 1 d . .
H27A H 0.700223 0.767071 1.177833 0.125 Uiso 1 1 calc R U
C28 C 0.5645(10) 0.7118(8) 1.0792(8) 0.125(4) Uani 1 1 d . .
H28A H 0.600466 0.672013 1.053982 0.150 Uiso 1 1 calc R U
C29 C 0.4504(8) 0.7111(6) 1.0393(6) 0.106(3) Uani 1 1 d . .
H29A H 0.411398 0.671519 0.988669 0.127 Uiso 1 1 calc R U
C30 C 0.3699(6) 0.5673(4) 0.7823(4) 0.0554(17) Uani 1 1 d . .
C31 C 0.4464(7) 0.6476(6) 0.7889(6) 0.100(3) Uani 1 1 d . .
H31A H 0.419626 0.692301 0.764765 0.120 Uiso 1 1 calc R U
C32 C 0.5642(8) 0.6636(7) 0.8315(7) 0.133(4) Uani 1 1 d . .
H32A H 0.614322 0.718624 0.835969 0.159 Uiso 1 1 calc R U
C33 C 0.6043(7) 0.5974(7) 0.8662(6) 0.104(3) Uani 1 1 d . .
H33A H 0.682043 0.606810 0.893704 0.125 Uiso 1 1 calc R U
C34 C 0.5298(7) 0.5181(6) 0.8601(5) 0.090(3) Uani 1 1 d . .
H34A H 0.557201 0.473282 0.883678 0.108 Uiso 1 1 calc R U
C35 C 0.4130(6) 0.5025(5) 0.8191(4) 0.073(2) Uani 1 1 d . .
H35A H 0.363352 0.447986 0.816459 0.088 Uiso 1 1 calc R U
C36 C 0.2026(7) 0.6148(4) 0.6552(5) 0.069(2) Uani 1 1 d . .
C37 C 0.2501(9) 0.5957(6) 0.5907(5) 0.115(4) Uani 1 1 d . .
H37A H 0.286136 0.547557 0.586651 0.138 Uiso 1 1 calc R U
C38 C 0.2439(13) 0.6481(8) 0.5326(7) 0.167(6) Uani 1 1 d . .
H38A H 0.276463 0.636330 0.490107 0.200 Uiso 1 1 calc R U
C39 C 0.1889(14) 0.7177(11) 0.5393(9) 0.164(8) Uani 1 1 d . .
H39A H 0.183233 0.752104 0.499829 0.197 Uiso 1 1 calc R U
C40 C 0.1429(11) 0.7380(8) 0.6006(10) 0.147(6) Uani 1 1 d . .
H40A H 0.107605 0.786554 0.604056 0.177 Uiso 1 1 calc R U
C41 C 0.1487(8) 0.6849(6) 0.6597(6) 0.106(3) Uani 1 1 d . .
H41A H 0.115798 0.697663 0.701913 0.128 Uiso 1 1 calc R U
C42 C 0.1604(5) 0.4311(4) 0.6845(4) 0.0468(15) Uani 1 1 d . .
C43 C 0.0577(6) 0.3816(4) 0.6927(4) 0.0557(17) Uani 1 1 d . .
H43A H 0.017435 0.409766 0.724287 0.067 Uiso 1 1 calc R U
C44 C 0.0175(6) 0.2904(5) 0.6533(4) 0.0620(18) Uani 1 1 d . .
H44A H -0.049958 0.256383 0.658005 0.074 Uiso 1 1 calc R U
C45 C 0.0794(6) 0.2508(4) 0.6067(4) 0.0582(18) Uani 1 1 d . .
H45A H 0.055445 0.189382 0.580640 0.070 Uiso 1 1 calc R U
C46 C 0.1791(5) 0.3052(4) 0.5995(4) 0.0482(15) Uani 1 1 d . .
C47 C 0.4024(7) 0.2614(5) 0.5976(5) 0.0654(19) Uani 1 1 d . .
C48 C 0.4725(7) 0.3384(6) 0.6559(5) 0.084(2) Uani 1 1 d . .
H48A H 0.443777 0.389863 0.665496 0.101 Uiso 1 1 calc R U
C49 C 0.5834(8) 0.3405(7) 0.6997(6) 0.106(3) Uani 1 1 d . .
H49A H 0.628122 0.392596 0.738709 0.128 Uiso 1 1 calc R U
C50 C 0.6279(9) 0.2644(9) 0.6854(8) 0.120(4) Uani 1 1 d . .
H50A H 0.703539 0.265756 0.712912 0.145 Uiso 1 1 calc R U
C51 C 0.5590(12) 0.1878(10) 0.6303(9) 0.154(5) Uani 1 1 d . .
H51A H 0.588037 0.136251 0.622166 0.185 Uiso 1 1 calc R U
C52 C 0.4460(9) 0.1840(7) 0.5853(6) 0.115(3) Uani 1 1 d . .
H52A H 0.400791 0.130881 0.547996 0.138 Uiso 1 1 calc R U
C53 C 0.2741(7) 0.3331(5) 0.4662(4) 0.069(2) Uani 1 1 d . .
C54 C 0.1824(9) 0.3646(6) 0.4292(6) 0.103(3) Uani 1 1 d . .
H54A H 0.114387 0.351851 0.443464 0.123 Uiso 1 1 calc R U
C55 C 0.1892(12) 0.4157(8) 0.3705(6) 0.129(4) Uani 1 1 d . .
H55A H 0.125353 0.435128 0.344700 0.155 Uiso 1 1 calc R U
C56 C 0.2877(14) 0.4366(9) 0.3514(7) 0.158(6) Uani 1 1 d . .
H56A H 0.292829 0.472816 0.313930 0.190 Uiso 1 1 calc R U
C57 C 0.3808(12) 0.4054(12) 0.3864(9) 0.203(8) Uani 1 1 d . .
H57A H 0.448146 0.419080 0.371536 0.244 Uiso 1 1 calc R U
C58 C 0.3748(9) 0.3527(9) 0.4448(7) 0.152(5) Uani 1 1 d . .
H58A H 0.437961 0.331301 0.468762 0.182 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
O1 Mn1 O2 96.26(19) .
O1 Mn1 Br1 116.50(15) .
O2 Mn1 Br1 106.52(12) .
O1 Mn1 Br2 117.82(15) .
O2 Mn1 Br2 105.02(14) .
Br1 Mn1 Br2 111.97(6) .
O3 Mn2 O4 96.55(19) .
O3 Mn2 Br3 113.75(17) .
O4 Mn2 Br3 101.12(13) .
O3 Mn2 Br4 117.62(16) .
O4 Mn2 Br4 105.75(15) .
Br3 Mn2 Br4 117.54(6) .
O4 P1 C1 110.4(3) 1_566
O4 P1 C7 113.1(3) 1_566
C1 P1 C7 107.7(3) .
O4 P1 C13 110.8(3) 1_566
C1 P1 C13 108.8(3) .
C7 P1 C13 105.8(3) .
O1 P2 C24 113.6(3) .
O1 P2 C18 111.5(3) .
C24 P2 C18 108.5(3) .
O1 P2 C17 108.3(3) .
C24 P2 C17 109.0(3) .
C18 P2 C17 105.7(3) .
O2 P3 C30 114.3(3) .
O2 P3 C36 110.3(3) .
C30 P3 C36 107.3(3) .
O2 P3 C42 110.2(3) .
C30 P3 C42 107.1(3) .
C36 P3 C42 107.4(3) .
O3 P4 C47 112.3(3) .
O3 P4 C53 112.4(3) .
C47 P4 C53 108.2(4) .
O3 P4 C46 108.2(3) .
C47 P4 C46 109.5(3) .
C53 P4 C46 106.0(3) .
P2 O1 Mn1 170.7(3) .
P3 O2 Mn1 140.0(3) .
P4 O3 Mn2 168.8(3) .
P1 O4 Mn2 151.2(3) 1_544
C13 N1 C17 117.2(5) .
C42 N2 C46 117.1(5) .
C6 C1 C2 119.4(6) .
C6 C1 P1 123.9(5) .
C2 C1 P1 116.6(5) .
C3 C2 C1 120.8(8) .
C4 C3 C2 119.9(8) .
C5 C4 C3 120.2(7) .
C4 C5 C6 120.4(8) .
C1 C6 C5 119.2(8) .
C8 C7 C12 118.4(8) .
C8 C7 P1 119.9(6) .
C12 C7 P1 121.5(6) .
C7 C8 C9 120.4(10) .
C10 C9 C8 120.5(11) .
C9 C10 C11 120.9(11) .
C10 C11 C12 118.8(11) .
C7 C12 C11 120.8(9) .
N1 C13 C14 123.0(6) .
N1 C13 P1 114.9(4) .
C14 C13 P1 122.1(5) .
C15 C14 C13 118.6(6) .
C14 C15 C16 119.2(6) .
C15 C16 C17 118.7(6) .
N1 C17 C16 123.2(6) .
N1 C17 P2 115.6(4) .
C16 C17 P2 121.2(5) .
C19 C18 C23 118.9(6) .
C19 C18 P2 122.1(5) .
C23 C18 P2 118.9(5) .
C18 C19 C20 120.4(8) .
C21 C20 C19 119.1(8) .
C22 C21 C20 120.6(8) .
C21 C22 C23 120.6(9) .
C22 C23 C18 120.3(8) .
C29 C24 C25 118.2(7) .
C29 C24 P2 117.5(7) .
C25 C24 P2 124.2(5) .
C26 C25 C24 121.1(8) .
C27 C26 C25 120.1(9) .
C28 C27 C26 119.2(9) .
C27 C28 C29 122.6(10) .
C24 C29 C28 118.7(9) .
C31 C30 C35 117.5(7) .
C31 C30 P3 120.8(5) .
C35 C30 P3 121.5(5) .
C30 C31 C32 121.5(7) .
C33 C32 C31 119.4(8) .
C34 C33 C32 119.6(8) .
C33 C34 C35 121.1(8) .
C30 C35 C34 120.8(7) .
C41 C36 C37 119.2(8) .
C41 C36 P3 119.8(7) .
C37 C36 P3 120.9(6) .
C38 C37 C36 120.3(11) .
C39 C38 C37 118.6(14) .
C40 C39 C38 122.5(13) .
C39 C40 C41 119.2(13) .
C36 C41 C40 120.1(11) .
N2 C42 C43 122.8(6) .
N2 C42 P3 116.0(4) .
C43 C42 P3 121.3(5) .
C44 C43 C42 119.1(6) .
C45 C44 C43 118.9(6) .
C44 C45 C46 118.7(6) .
N2 C46 C45 123.4(6) .
N2 C46 P4 115.9(5) .
C45 C46 P4 120.6(5) .
C48 C47 C52 118.2(8) .
C48 C47 P4 123.3(5) .
C52 C47 P4 118.5(7) .
C49 C48 C47 122.0(8) .
C48 C49 C50 119.7(10) .
C51 C50 C49 118.9(10) .
C50 C51 C52 122.3(11) .
C47 C52 C51 118.8(10) .
C54 C53 C58 119.0(8) .
C54 C53 P4 120.5(6) .
C58 C53 P4 120.3(7) .
C53 C54 C55 120.9(10) .
C56 C55 C54 120.0(11) .
C55 C56 C57 120.7(11) .
C56 C57 C58 120.0(12) .
C53 C58 C57 119.3(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.049(5) .
Mn1 O2 2.098(5) .
Mn1 Br1 2.4810(17) .
Mn1 Br2 2.501(2) .
Mn2 O3 2.030(5) .
Mn2 O4 2.082(4) .
Mn2 Br3 2.4826(17) .
Mn2 Br4 2.501(2) .
P1 O4 1.501(5) 1_566
P1 C1 1.806(6) .
P1 C7 1.809(7) .
P1 C13 1.834(6) .
P2 O1 1.513(5) .
P2 C24 1.806(7) .
P2 C18 1.809(6) .
P2 C17 1.820(6) .
P3 O2 1.504(5) .
P3 C30 1.804(7) .
P3 C36 1.804(7) .
P3 C42 1.828(6) .
P4 O3 1.515(5) .
P4 C47 1.806(8) .
P4 C53 1.808(7) .
P4 C46 1.820(6) .
N1 C13 1.350(7) .
N1 C17 1.363(7) .
N2 C42 1.347(7) .
N2 C46 1.351(7) .
C1 C6 1.377(9) .
C1 C2 1.390(9) .
C2 C3 1.371(10) .
C3 C4 1.370(12) .
C4 C5 1.370(12) .
C5 C6 1.401(10) .
C7 C8 1.359(10) .
C7 C12 1.386(10) .
C8 C9 1.401(15) .
C9 C10 1.338(17) .
C10 C11 1.364(15) .
C11 C12 1.401(11) .
C13 C14 1.407(8) .
C14 C15 1.391(9) .
C15 C16 1.391(9) .
C16 C17 1.394(8) .
C18 C19 1.392(9) .
C18 C23 1.392(10) .
C19 C20 1.402(10) .
C20 C21 1.391(12) .
C21 C22 1.359(12) .
C22 C23 1.388(10) .
C24 C29 1.395(10) .
C24 C25 1.396(10) .
C25 C26 1.395(10) .
C26 C27 1.366(13) .
C27 C28 1.357(13) .
C28 C29 1.401(13) .
C30 C31 1.377(9) .
C30 C35 1.385(9) .
C31 C32 1.410(11) .
C32 C33 1.372(12) .
C33 C34 1.356(11) .
C34 C35 1.394(10) .
C36 C41 1.366(11) .
C36 C37 1.398(11) .
C37 C38 1.387(12) .
C38 C39 1.369(19) .
C39 C40 1.341(19) .
C40 C41 1.409(14) .
C42 C43 1.410(8) .
C43 C44 1.384(9) .
C44 C45 1.384(9) .
C45 C46 1.402(8) .
C47 C48 1.391(10) .
C47 C52 1.396(10) .
C48 C49 1.380(11) .
C49 C50 1.389(14) .
C50 C51 1.361(15) .
C51 C52 1.402(14) .
C53 C54 1.367(11) .
C53 C58 1.381(11) .
C54 C55 1.395(12) .
C55 C56 1.338(16) .
C56 C57 1.366(17) .
C57 C58 1.407(14) .
