#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122613.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_7122613
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                100.060(7)
_cell_angle_beta                 104.032(7)
_cell_angle_gamma                100.712(7)
_cell_formula_units_Z            2
_cell_length_a                   12.089(2)
_cell_length_b                   15.242(3)
_cell_length_c                   17.019(4)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.42
_cell_volume                     2908.8(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      320(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27814
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_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         0.630
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0358
_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)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7762
_reflns_number_total             10620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           320_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               7122613
_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   0.349
_shelx_estimated_absorpt_t_max   0.731
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 0.77613(3) 1.08188(3) 1.06450(2) 0.05773(13) Uani 1 1 d . .
Br1 Br 0.78978(3) 0.57228(3) 0.56943(3) 0.06211(14) Uani 1 1 d . .
Br2 Br 1.10681(3) 0.50862(3) 0.64250(4) 0.07964(17) Uani 1 1 d . .
Br4 Br 1.10174(4) 1.00893(3) 1.12812(4) 0.08255(17) Uani 1 1 d . .
Mn2 Mn 0.88459(5) 0.96127(3) 1.08363(3) 0.04819(15) Uani 1 1 d . .
Mn1 Mn 0.89092(4) 0.45031(3) 0.59960(4) 0.05084(16) Uani 1 1 d . .
P4 P 0.79464(7) -0.05174(5) 0.25948(5) 0.0399(2) Uani 1 1 d . .
P2 P 0.78374(8) 0.44634(6) 0.76347(6) 0.0449(2) Uani 1 1 d . .
P1 P 0.75245(8) 0.22936(6) 0.47564(6) 0.0450(2) Uani 1 1 d . .
P3 P 0.74155(9) 0.74132(6) 0.96366(6) 0.0491(2) Uani 1 1 d . .
O4 O 0.8402(2) -0.07376(16) 0.18619(15) 0.0578(6) Uani 1 1 d . .
O2 O 0.8515(2) 0.41729(16) 0.70491(16) 0.0569(6) Uani 1 1 d . .
O1 O 0.8217(2) 0.32222(16) 0.52635(16) 0.0610(7) Uani 1 1 d . .
O3 O 0.8091(3) 0.83668(17) 1.00840(16) 0.0684(8) Uani 1 1 d . .
N1 N 0.7917(2) 0.10060(17) 0.36326(16) 0.0388(6) Uani 1 1 d . .
N2 N 0.7810(2) 0.60438(17) 0.86024(16) 0.0417(6) Uani 1 1 d . .
C5 C 0.8260(3) 0.1904(2) 0.40003(19) 0.0386(7) Uani 1 1 d . .
C46 C 0.8243(3) 0.6934(2) 0.89902(19) 0.0421(7) Uani 1 1 d . .
C4 C 0.9151(3) 0.2502(2) 0.3850(2) 0.0459(8) Uani 1 1 d . .
H4B H 0.934343 0.312394 0.410286 0.055 Uiso 1 1 calc R U
C3 C 0.9747(3) 0.2166(2) 0.3325(2) 0.0503(8) Uani 1 1 d . .
H3A H 1.036356 0.255332 0.322579 0.060 Uiso 1 1 calc R U
C2 C 0.9419(3) 0.1245(2) 0.2944(2) 0.0477(8) Uani 1 1 d . .
H2B H 0.981083 0.099723 0.258618 0.057 Uiso 1 1 calc R U
C44 C 0.9887(3) 0.7064(2) 0.8457(2) 0.0534(9) Uani 1 1 d . .
H44A H 1.058208 0.740449 0.841170 0.064 Uiso 1 1 calc R U
C1 C 0.8484(3) 0.0692(2) 0.31090(18) 0.0371(7) Uani 1 1 d . .
C43 C 0.9474(3) 0.6153(2) 0.8055(2) 0.0495(8) Uani 1 1 d . .
H43A H 0.988265 0.586386 0.773346 0.059 Uiso 1 1 calc R U
C42 C 0.8426(3) 0.5673(2) 0.81419(19) 0.0404(7) Uani 1 1 d . .
C6 C 0.8391(3) -0.1184(2) 0.3332(2) 0.0446(8) Uani 1 1 d . .
C45 C 0.9260(3) 0.7462(2) 0.8926(2) 0.0504(8) Uani 1 1 d . .
H45A H 0.951711 0.807911 0.919734 0.061 Uiso 1 1 calc R U
C18 C 0.7485(3) 0.1458(2) 0.5382(2) 0.0497(8) Uani 1 1 d . .
C36 C 0.6308(3) 0.4307(2) 0.7156(2) 0.0476(8) Uani 1 1 d . .
C7 C 0.8456(3) -0.2068(2) 0.3000(3) 0.0568(9) Uani 1 1 d . .
H7A H 0.833523 -0.226309 0.243030 0.068 Uiso 1 1 calc R U
C24 C 0.6055(3) 0.2283(2) 0.4225(2) 0.0535(9) Uani 1 1 d . .
C12 C 0.6379(3) -0.0731(2) 0.2337(2) 0.0482(8) Uani 1 1 d . .
C41 C 0.5865(3) 0.4982(3) 0.6826(2) 0.0622(10) Uani 1 1 d . .
H41A H 0.636464 0.554794 0.688708 0.075 Uiso 1 1 calc R U
C29 C 0.5424(3) 0.1686(3) 0.3463(3) 0.0642(10) Uani 1 1 d . .
H29A H 0.576940 0.127044 0.320120 0.077 Uiso 1 1 calc R U
C47 C 0.5995(4) 0.7393(3) 0.9014(2) 0.0588(10) Uani 1 1 d . .
C40 C 0.4696(3) 0.4824(3) 0.6411(3) 0.0733(12) Uani 1 1 d . .
H40A H 0.440910 0.528155 0.619123 0.088 Uiso 1 1 calc R U
C19 C 0.6696(4) 0.0601(3) 0.5099(2) 0.0634(10) Uani 1 1 d . .
H19A H 0.611778 0.046647 0.459357 0.076 Uiso 1 1 calc R U
C16 C 0.4582(4) -0.0988(3) 0.2718(4) 0.0918(16) Uani 1 1 d . .
H16A H 0.418424 -0.111295 0.310522 0.110 Uiso 1 1 calc R U
C39 C 0.3957(4) 0.4002(4) 0.6320(3) 0.0858(15) Uani 1 1 d . .
H39A H 0.316556 0.389642 0.603845 0.103 Uiso 1 1 calc R U
C20 C 0.6773(4) -0.0055(3) 0.5573(3) 0.0772(12) Uani 1 1 d . .
H20A H 0.625897 -0.063222 0.537970 0.093 Uiso 1 1 calc R U
C22 C 0.8370(4) 0.0995(4) 0.6611(3) 0.0823(14) Uani 1 1 d . .
H22A H 0.893494 0.112995 0.712293 0.099 Uiso 1 1 calc R U
C37 C 0.5540(4) 0.3478(3) 0.7059(3) 0.0824(14) Uani 1 1 d . .
H37A H 0.581070 0.301348 0.727802 0.099 Uiso 1 1 calc R U
C21 C 0.7613(4) 0.0156(3) 0.6330(3) 0.0802(13) Uani 1 1 d . .
H21A H 0.766185 -0.027883 0.665091 0.096 Uiso 1 1 calc R U
C27 C 0.3768(4) 0.2323(4) 0.3462(4) 0.0907(16) Uani 1 1 d . .
H27A H 0.300149 0.233609 0.320345 0.109 Uiso 1 1 calc R U
C25 C 0.5515(4) 0.2901(3) 0.4592(3) 0.0892(15) Uani 1 1 d . .
H25A H 0.592170 0.330705 0.509912 0.107 Uiso 1 1 calc R U
C49 C 0.4154(4) 0.6614(4) 0.8017(4) 0.0946(16) Uani 1 1 d . .
H49A H 0.367205 0.608614 0.763880 0.113 Uiso 1 1 calc R U
C15 C 0.3995(4) -0.0891(4) 0.1973(5) 0.110(2) Uani 1 1 d . .
H15A H 0.319359 -0.092448 0.185427 0.132 Uiso 1 1 calc R U
C58 C 0.8148(5) 0.6309(4) 1.0679(3) 0.0906(15) Uani 1 1 d . .
H58A H 0.883122 0.639836 1.051347 0.109 Uiso 1 1 calc R U
C50 C 0.3742(5) 0.7382(5) 0.8135(4) 0.1058(19) Uani 1 1 d . .
H50A H 0.297428 0.737131 0.785553 0.127 Uiso 1 1 calc R U
C38 C 0.4373(4) 0.3338(4) 0.6640(4) 0.1033(18) Uani 1 1 d . .
H38A H 0.386177 0.277609 0.657444 0.124 Uiso 1 1 calc R U
C31 C 0.8545(4) 0.3146(3) 0.8407(4) 0.0996(19) Uani 1 1 d . .
H31A H 0.891384 0.303120 0.799293 0.119 Uiso 1 1 calc R U
C33 C 0.8072(8) 0.2801(6) 0.9608(5) 0.160(5) Uani 1 1 d . .
H33A H 0.810609 0.244891 1.000432 0.193 Uiso 1 1 calc R U
C52 C 0.5583(5) 0.8188(3) 0.9101(3) 0.0932(16) Uani 1 1 d . .
H52A H 0.607245 0.872998 0.945379 0.112 Uiso 1 1 calc R U
C26 C 0.4372(5) 0.2914(4) 0.4203(4) 0.1076(19) Uani 1 1 d . .
H26A H 0.401462 0.333087 0.445172 0.129 Uiso 1 1 calc R U
C51 C 0.4464(6) 0.8179(5) 0.8672(4) 0.121(2) Uani 1 1 d . .
H51A H 0.419012 0.871100 0.874256 0.145 Uiso 1 1 calc R U
C13 C 0.5762(4) -0.0671(4) 0.1564(3) 0.0996(18) Uani 1 1 d . .
H13A H 0.613952 -0.058226 0.115883 0.120 Uiso 1 1 calc R U
C14 C 0.4548(5) -0.0748(5) 0.1401(4) 0.131(3) Uani 1 1 d . .
H14A H 0.412100 -0.069805 0.088371 0.157 Uiso 1 1 calc R U
C35 C 0.7441(5) 0.4009(3) 0.9066(3) 0.0998(17) Uani 1 1 d . .
H35A H 0.704967 0.447894 0.909331 0.120 Uiso 1 1 calc R U
C56 C 0.7080(8) 0.5669(5) 1.1513(4) 0.134(3) Uani 1 1 d . .
H56A H 0.702478 0.532507 1.190790 0.161 Uiso 1 1 calc R U
C54 C 0.6243(5) 0.6529(5) 1.0592(3) 0.119(2) Uani 1 1 d . .
H54A H 0.562084 0.677476 1.037093 0.143 Uiso 1 1 calc R U
C32 C 0.8587(7) 0.2623(5) 0.8999(5) 0.143(4) Uani 1 1 d . .
H32A H 0.897114 0.214795 0.897565 0.171 Uiso 1 1 calc R U
C53 C 0.7240(4) 0.6671(3) 1.0329(2) 0.0629(10) Uani 1 1 d . .
C11 C 0.8597(4) -0.0898(3) 0.4172(2) 0.0659(11) Uani 1 1 d . .
H11A H 0.857202 -0.030417 0.440168 0.079 Uiso 1 1 calc R U
C23 C 0.8314(4) 0.1647(3) 0.6147(3) 0.0683(11) Uani 1 1 d . .
H23A H 0.883685 0.222002 0.634936 0.082 Uiso 1 1 calc R U
C17 C 0.5782(3) -0.0900(3) 0.2906(3) 0.0669(11) Uani 1 1 d . .
H17A H 0.619053 -0.095621 0.342643 0.080 Uiso 1 1 calc R U
C30 C 0.7961(4) 0.3831(3) 0.8436(3) 0.0654(11) Uani 1 1 d . .
C8 C 0.8696(4) -0.2650(3) 0.3512(3) 0.0727(13) Uani 1 1 d . .
H8A H 0.873571 -0.324180 0.328784 0.087 Uiso 1 1 calc R U
C28 C 0.4287(4) 0.1715(4) 0.3100(3) 0.0770(13) Uani 1 1 d . .
H28A H 0.386515 0.130746 0.259634 0.092 Uiso 1 1 calc R U
C48 C 0.5269(4) 0.6602(3) 0.8443(3) 0.0758(12) Uani 1 1 d . .
H48A H 0.553909 0.607097 0.835313 0.091 Uiso 1 1 calc R U
C10 C 0.8841(4) -0.1493(3) 0.4679(3) 0.0799(13) Uani 1 1 d . .
H10A H 0.898196 -0.129989 0.525088 0.096 Uiso 1 1 calc R U
C9 C 0.8876(4) -0.2370(3) 0.4340(3) 0.0783(14) Uani 1 1 d . .
H9A H 0.902466 -0.277317 0.468242 0.094 Uiso 1 1 calc R U
C34 C 0.7502(7) 0.3490(4) 0.9652(4) 0.136(3) Uani 1 1 d . .
H34A H 0.715401 0.360942 1.007712 0.163 Uiso 1 1 calc R U
C57 C 0.8053(7) 0.5810(4) 1.1277(3) 0.113(2) Uani 1 1 d . .
H57A H 0.867577 0.557340 1.151405 0.135 Uiso 1 1 calc R U
C55 C 0.6163(6) 0.6019(7) 1.1188(4) 0.169(4) Uani 1 1 d . .
H55A H 0.548732 0.591765 1.136191 0.203 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
O3 Mn2 O4 94.58(10) . 1_566
O3 Mn2 Br3 116.43(9) . .
O4 Mn2 Br3 99.81(7) 1_566 .
O3 Mn2 Br4 117.60(9) . .
O4 Mn2 Br4 104.73(8) 1_566 .
Br3 Mn2 Br4 117.54(3) . .
O1 Mn1 O2 95.21(10) . .
O1 Mn1 Br1 118.24(8) . .
O2 Mn1 Br1 105.56(7) . .
O1 Mn1 Br2 118.16(8) . .
O2 Mn1 Br2 104.90(7) . .
Br1 Mn1 Br2 111.42(3) . .
O4 P4 C12 113.94(16) . .
O4 P4 C6 110.60(15) . .
C12 P4 C6 106.95(16) . .
O4 P4 C1 110.92(15) . .
C12 P4 C1 105.38(14) . .
C6 P4 C1 108.77(15) . .
O2 P2 C36 114.43(15) . .
O2 P2 C30 110.68(19) . .
C36 P2 C30 106.72(18) . .
O2 P2 C42 109.93(15) . .
C36 P2 C42 107.38(15) . .
C30 P2 C42 107.40(17) . .
O1 P1 C24 112.96(16) . .
O1 P1 C18 111.65(17) . .
C24 P1 C18 108.70(17) . .
O1 P1 C5 108.64(15) . .
C24 P1 C5 109.09(16) . .
C18 P1 C5 105.52(15) . .
O3 P3 C47 111.79(18) . .
O3 P3 C53 112.74(17) . .
C47 P3 C53 107.9(2) . .
O3 P3 C46 107.93(16) . .
C47 P3 C46 110.01(16) . .
C53 P3 C46 106.34(17) . .
P4 O4 Mn2 150.13(15) . 1_544
P2 O2 Mn1 138.64(15) . .
P1 O1 Mn1 170.62(18) . .
P3 O3 Mn2 169.79(18) . .
C1 N1 C5 117.3(3) . .
C42 N2 C46 116.4(3) . .
N1 C5 C4 123.1(3) . .
N1 C5 P1 115.9(2) . .
C4 C5 P1 120.9(2) . .
N2 C46 C45 123.6(3) . .
N2 C46 P3 115.6(2) . .
C45 C46 P3 120.8(3) . .
C3 C4 C5 119.0(3) . .
C3 C4 H4B 120.5 . .
C5 C4 H4B 120.5 . .
C4 C3 C2 119.0(3) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C3 C2 C1 118.4(3) . .
C3 C2 H2B 120.8 . .
C1 C2 H2B 120.8 . .
C45 C44 C43 119.0(3) . .
C45 C44 H44A 120.5 . .
C43 C44 H44A 120.5 . .
N1 C1 C2 123.1(3) . .
N1 C1 P4 115.5(2) . .
C2 C1 P4 121.3(2) . .
C44 C43 C42 118.3(3) . .
C44 C43 H43A 120.9 . .
C42 C43 H43A 120.9 . .
N2 C42 C43 123.7(3) . .
N2 C42 P2 115.7(2) . .
C43 C42 P2 120.6(3) . .
C11 C6 C7 119.4(3) . .
C11 C6 P4 124.4(3) . .
C7 C6 P4 116.1(3) . .
C44 C45 C46 119.0(3) . .
C44 C45 H45A 120.5 . .
C46 C45 H45A 120.5 . .
C23 C18 C19 118.7(4) . .
C23 C18 P1 118.9(3) . .
C19 C18 P1 122.2(3) . .
C37 C36 C41 118.1(3) . .
C37 C36 P2 120.1(3) . .
C41 C36 P2 121.7(3) . .
C8 C7 C6 120.0(4) . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C25 C24 C29 118.5(4) . .
C25 C24 P1 118.1(3) . .
C29 C24 P1 123.4(3) . .
C17 C12 C13 119.0(4) . .
C17 C12 P4 121.8(3) . .
C13 C12 P4 119.1(3) . .
C40 C41 C36 120.7(4) . .
C40 C41 H41A 119.6 . .
C36 C41 H41A 119.6 . .
C28 C29 C24 119.7(4) . .
C28 C29 H29A 120.2 . .
C24 C29 H29A 120.2 . .
C52 C47 C48 118.6(4) . .
C52 C47 P3 119.1(4) . .
C48 C47 P3 122.3(3) . .
C39 C40 C41 120.2(4) . .
C39 C40 H40A 119.9 . .
C41 C40 H40A 119.9 . .
C20 C19 C18 120.1(4) . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C15 C16 C17 119.6(5) . .
C15 C16 H16A 120.2 . .
C17 C16 H16A 120.2 . .
C38 C39 C40 119.9(4) . .
C38 C39 H39A 120.1 . .
C40 C39 H39A 120.1 . .
C21 C20 C19 119.7(4) . .
C21 C20 H20A 120.2 . .
C19 C20 H20A 120.2 . .
C21 C22 C23 120.8(4) . .
C21 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C38 C37 C36 119.9(4) . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C22 C21 C20 120.3(4) . .
C22 C21 H21A 119.9 . .
C20 C21 H21A 119.9 . .
C28 C27 C26 119.8(5) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C26 C25 C24 120.1(5) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C50 C49 C48 121.3(6) . .
C50 C49 H49A 119.3 . .
C48 C49 H49A 119.3 . .
C14 C15 C16 120.7(5) . .
C14 C15 H15A 119.6 . .
C16 C15 H15A 119.6 . .
C53 C58 C57 120.5(5) . .
C53 C58 H58A 119.8 . .
C57 C58 H58A 119.8 . .
C49 C50 C51 119.8(5) . .
C49 C50 H50A 120.1 . .
C51 C50 H50A 120.1 . .
C39 C38 C37 121.2(4) . .
C39 C38 H38A 119.4 . .
C37 C38 H38A 119.4 . .
C30 C31 C32 119.7(7) . .
C30 C31 H31A 120.1 . .
C32 C31 H31A 120.1 . .
C32 C33 C34 120.8(7) . .
C32 C33 H33A 119.6 . .
C34 C33 H33A 119.6 . .
C51 C52 C47 120.6(5) . .
C51 C52 H52A 119.7 . .
C47 C52 H52A 119.7 . .
C27 C26 C25 120.5(5) . .
C27 C26 H26A 119.8 . .
C25 C26 H26A 119.8 . .
C52 C51 C50 120.0(5) . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C12 C13 C14 118.4(5) . .
C12 C13 H13A 120.8 . .
C14 C13 H13A 120.8 . .
C15 C14 C13 121.3(5) . .
C15 C14 H14A 119.3 . .
C13 C14 H14A 119.3 . .
C34 C35 C30 119.9(6) . .
C34 C35 H35A 120.0 . .
C30 C35 H35A 120.0 . .
C57 C56 C55 121.2(6) . .
C57 C56 H56A 119.4 . .
C55 C56 H56A 119.4 . .
C53 C54 C55 120.3(6) . .
C53 C54 H54A 119.8 . .
C55 C54 H54A 119.8 . .
C33 C32 C31 120.1(8) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C58 C53 C54 118.2(4) . .
C58 C53 P3 120.5(3) . .
C54 C53 P3 120.9(4) . .
C6 C11 C10 119.7(4) . .
C6 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
C22 C23 C18 120.5(4) . .
C22 C23 H23A 119.8 . .
C18 C23 H23A 119.8 . .
C12 C17 C16 121.0(4) . .
C12 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C31 C30 C35 119.5(5) . .
C31 C30 P2 119.6(4) . .
C35 C30 P2 120.9(3) . .
C9 C8 C7 120.3(4) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C27 C28 C29 121.4(5) . .
C27 C28 H28A 119.3 . .
C29 C28 H28A 119.3 . .
C49 C48 C47 119.6(5) . .
C49 C48 H48A 120.2 . .
C47 C48 H48A 120.2 . .
C9 C10 C11 120.1(4) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C8 C9 C10 120.3(4) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C33 C34 C35 119.9(8) . .
C33 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C56 C57 C58 120.4(6) . .
C56 C57 H57A 119.8 . .
C58 C57 H57A 119.8 . .
C56 C55 C54 119.4(7) . .
C56 C55 H55A 120.3 . .
C54 C55 H55A 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br3 Mn2 2.4704(7) .
Br1 Mn1 2.4675(7) .
Br2 Mn1 2.4742(8) .
Br4 Mn2 2.4754(8) .
Mn2 O3 2.004(3) .
Mn2 O4 2.072(3) 1_566
Mn1 O1 2.025(2) .
Mn1 O2 2.082(3) .
P4 O4 1.493(2) .
P4 C12 1.791(3) .
P4 C6 1.794(3) .
P4 C1 1.817(3) .
P2 O2 1.495(3) .
P2 C36 1.782(3) .
P2 C30 1.795(4) .
P2 C42 1.818(3) .
P1 O1 1.494(3) .
P1 C24 1.784(4) .
P1 C18 1.798(4) .
P1 C5 1.812(3) .
P3 O3 1.493(3) .
P3 C47 1.777(4) .
P3 C53 1.792(4) .
P3 C46 1.808(3) .
N1 C1 1.327(4) .
N1 C5 1.342(4) .
N2 C42 1.332(4) .
N2 C46 1.345(4) .
C5 C4 1.380(4) .
C46 C45 1.378(5) .
C4 C3 1.367(5) .
C4 H4B 0.9300 .
C3 C2 1.378(5) .
C3 H3A 0.9300 .
C2 C1 1.396(4) .
C2 H2B 0.9300 .
C44 C45 1.369(5) .
C44 C43 1.375(5) .
C44 H44A 0.9300 .
C43 C42 1.395(5) .
C43 H43A 0.9300 .
C6 C11 1.366(5) .
C6 C7 1.390(5) .
C45 H45A 0.9300 .
C18 C23 1.383(5) .
C18 C19 1.394(5) .
C36 C37 1.380(5) .
C36 C41 1.386(5) .
C7 C8 1.369(5) .
C7 H7A 0.9300 .
C24 C25 1.386(5) .
C24 C29 1.393(5) .
C12 C17 1.372(5) .
C12 C13 1.373(5) .
C41 C40 1.373(5) .
C41 H41A 0.9300 .
C29 C28 1.376(6) .
C29 H29A 0.9300 .
C47 C52 1.391(6) .
C47 C48 1.397(6) .
C40 C39 1.356(6) .
C40 H40A 0.9300 .
C19 C20 1.392(5) .
C19 H19A 0.9300 .
C16 C15 1.342(8) .
C16 C17 1.383(5) .
C16 H16A 0.9300 .
C39 C38 1.350(7) .
C39 H39A 0.9300 .
C20 C21 1.376(6) .
C20 H20A 0.9300 .
C22 C21 1.357(7) .
C22 C23 1.375(6) .
C22 H22A 0.9300 .
C37 C38 1.376(6) .
C37 H37A 0.9300 .
C21 H21A 0.9300 .
C27 C28 1.355(7) .
C27 C26 1.360(8) .
C27 H27A 0.9300 .
C25 C26 1.386(7) .
C25 H25A 0.9300 .
C49 C50 1.358(8) .
C49 C48 1.372(6) .
C49 H49A 0.9300 .
C15 C14 1.333(9) .
C15 H15A 0.9300 .
C58 C53 1.375(6) .
C58 C57 1.385(7) .
C58 H58A 0.9300 .
C50 C51 1.380(8) .
C50 H50A 0.9300 .
C38 H38A 0.9300 .
C31 C30 1.366(6) .
C31 C32 1.388(9) .
C31 H31A 0.9300 .
C33 C32 1.347(12) .
C33 C34 1.359(12) .
C33 H33A 0.9300 .
C52 C51 1.370(7) .
C52 H52A 0.9300 .
C26 H26A 0.9300 .
C51 H51A 0.9300 .
C13 C14 1.405(7) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C35 C34 1.373(7) .
C35 C30 1.380(7) .
C35 H35A 0.9300 .
C56 C57 1.325(9) .
C56 C55 1.358(10) .
C56 H56A 0.9300 .
C54 C53 1.378(6) .
C54 C55 1.392(8) .
C54 H54A 0.9300 .
C32 H32A 0.9300 .
C11 C10 1.379(5) .
C11 H11A 0.9300 .
C23 H23A 0.9300 .
C17 H17A 0.9300 .
C8 C9 1.350(7) .
C8 H8A 0.9300 .
C28 H28A 0.9300 .
C48 H48A 0.9300 .
C10 C9 1.373(6) .
C10 H10A 0.9300 .
C9 H9A 0.9300 .
C34 H34A 0.9300 .
C57 H57A 0.9300 .
C55 H55A 0.9300 .
