#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122609.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_7122609
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                98.384(2)
_cell_angle_beta                 111.380(2)
_cell_angle_gamma                108.519(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2012(9)
_cell_length_b                   15.1666(10)
_cell_length_c                   16.3854(11)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.32
_cell_volume                     2766.6(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.994
_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            50110
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.156
_diffrn_reflns_theta_min         2.319
_exptl_absorpt_coefficient_mu    3.509
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_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         0.621
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0193P)²+1.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10237
_reflns_number_total             12139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           80_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               7122609
_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   0.334
_shelx_estimated_absorpt_t_max   0.720
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 0.89285(3) 0.73004(2) 0.63486(2) 0.01031(7) Uani 1 1 d . .
Mn2 Mn 0.88234(3) 0.24351(2) 0.11733(2) 0.01112(7) Uani 1 1 d . .
Br1 Br 1.11563(2) 0.77883(2) 0.70296(2) 0.01315(5) Uani 1 1 d . .
Br2 Br 0.77766(2) 0.55124(2) 0.56378(2) 0.01334(5) Uani 1 1 d . .
Br3 Br 1.10629(2) 0.30134(2) 0.18858(2) 0.01361(5) Uani 1 1 d . .
Br4 Br 0.78835(2) 0.06133(2) 0.06318(2) 0.01233(5) Uani 1 1 d . .
P1 P 0.77745(5) 1.19495(4) 0.88679(4) 0.00990(11) Uani 1 1 d . .
P2 P 0.74614(5) 0.88042(4) 0.66429(4) 0.01200(11) Uani 1 1 d . .
P3 P 0.80929(5) 0.71724(4) 0.40538(4) 0.00983(11) Uani 1 1 d . .
P4 P 0.76463(5) 0.41358(4) 0.15731(4) 0.01100(11) Uani 1 1 d . .
O1 O 0.84743(13) 1.26247(10) 0.98297(10) 0.0135(3) Uani 1 1 d . .
O2 O 0.81771(14) 0.82206(11) 0.65981(10) 0.0167(3) Uani 1 1 d . .
O3 O 0.86175(13) 0.76092(10) 0.50712(10) 0.0130(3) Uani 1 1 d . .
O4 O 0.83322(13) 0.35576(11) 0.14328(10) 0.0159(3) Uani 1 1 d . .
N1 N 0.77896(15) 1.03673(12) 0.78876(12) 0.0105(4) Uani 1 1 d . .
N2 N 0.80236(15) 0.56269(12) 0.29301(12) 0.0103(4) Uani 1 1 d . .
C1 C 0.78243(19) 1.25911(16) 0.80356(15) 0.0134(4) Uani 1 1 d . .
C2 C 0.8502(2) 1.35945(16) 0.83192(17) 0.0191(5) Uani 1 1 d . .
H2B H 0.893785 1.394100 0.895446 0.023 Uiso 1 1 calc R U
C3 C 0.8536(2) 1.40804(18) 0.76708(19) 0.0247(6) Uani 1 1 d . .
H3A H 0.899281 1.476206 0.786152 0.030 Uiso 1 1 calc R U
C4 C 0.7907(2) 1.35768(19) 0.67477(19) 0.0260(6) Uani 1 1 d . .
H4A H 0.793176 1.391497 0.630617 0.031 Uiso 1 1 calc R U
C5 C 0.7239(2) 1.25818(19) 0.64597(17) 0.0231(5) Uani 1 1 d . .
H5A H 0.681232 1.223899 0.582333 0.028 Uiso 1 1 calc R U
C6 C 0.7197(2) 1.20896(17) 0.71020(16) 0.0181(5) Uani 1 1 d . .
H6A H 0.673835 1.140784 0.690596 0.022 Uiso 1 1 calc R U
C7 C 0.62211(18) 1.12901(15) 0.85419(14) 0.0122(4) Uani 1 1 d . .
C8 C 0.55052(19) 1.18126(17) 0.83758(16) 0.0171(5) Uani 1 1 d . .
H8A H 0.583470 1.247808 0.840450 0.021 Uiso 1 1 calc R U
C9 C 0.4312(2) 1.13594(18) 0.81687(16) 0.0204(5) Uani 1 1 d . .
H9A H 0.382426 1.171500 0.805931 0.024 Uiso 1 1 calc R U
C10 C 0.3833(2) 1.03868(18) 0.81217(16) 0.0195(5) Uani 1 1 d . .
H10A H 0.301473 1.007803 0.797892 0.023 Uiso 1 1 calc R U
C11 C 0.45347(19) 0.98612(17) 0.82808(16) 0.0178(5) Uani 1 1 d . .
H11A H 0.419817 0.919459 0.824647 0.021 Uiso 1 1 calc R U
C12 C 0.57329(19) 1.03094(16) 0.84911(15) 0.0142(4) Uani 1 1 d . .
H12A H 0.621675 0.995040 0.859950 0.017 Uiso 1 1 calc R U
C13 C 0.84082(18) 1.10744(15) 0.86930(14) 0.0106(4) Uani 1 1 d . .
C14 C 0.95043(18) 1.11898(15) 0.93562(15) 0.0120(4) Uani 1 1 d . .
H14A H 0.993138 1.172378 0.990086 0.014 Uiso 1 1 calc R U
C15 C 0.99546(18) 1.05072(15) 0.92015(15) 0.0127(4) Uani 1 1 d . .
H15A H 1.069533 1.056051 0.964260 0.015 Uiso 1 1 calc R U
C16 C 0.93084(18) 0.97428(15) 0.83921(15) 0.0121(4) Uani 1 1 d . .
H16A H 0.958109 0.924954 0.827944 0.015 Uiso 1 1 calc R U
C17 C 0.82554(18) 0.97169(15) 0.77525(14) 0.0108(4) Uani 1 1 d . .
C18 C 0.72543(19) 0.94349(16) 0.57877(15) 0.0140(4) Uani 1 1 d . .
C19 C 0.8084(2) 1.03637(16) 0.59524(16) 0.0162(5) Uani 1 1 d . .
H19A H 0.872430 1.070081 0.654570 0.019 Uiso 1 1 calc R U
C20 C 0.7976(2) 1.07951(18) 0.52536(17) 0.0208(5) Uani 1 1 d . .
H20A H 0.853927 1.142891 0.536966 0.025 Uiso 1 1 calc R U
C21 C 0.7053(2) 1.03064(19) 0.43900(17) 0.0234(5) Uani 1 1 d . .
H21A H 0.698610 1.060306 0.391154 0.028 Uiso 1 1 calc R U
C22 C 0.6220(2) 0.9383(2) 0.42154(17) 0.0265(6) Uani 1 1 d . .
H22A H 0.558794 0.904803 0.361811 0.032 Uiso 1 1 calc R U
C23 C 0.6312(2) 0.89481(18) 0.49148(16) 0.0213(5) Uani 1 1 d . .
H23A H 0.573485 0.832115 0.479909 0.026 Uiso 1 1 calc R U
C24 C 0.60191(19) 0.80433(16) 0.64942(15) 0.0147(5) Uani 1 1 d . .
C25 C 0.5198(2) 0.84245(17) 0.65376(16) 0.0195(5) Uani 1 1 d . .
H25A H 0.540575 0.910601 0.666436 0.023 Uiso 1 1 calc R U
C26 C 0.4078(2) 0.78018(17) 0.63946(17) 0.0229(5) Uani 1 1 d . .
H26A H 0.352483 0.805777 0.644149 0.027 Uiso 1 1 calc R U
C27 C 0.3769(2) 0.68025(18) 0.61825(16) 0.0229(5) Uani 1 1 d . .
H27A H 0.299300 0.637622 0.606456 0.028 Uiso 1 1 calc R U
C28 C 0.4578(2) 0.64246(17) 0.61417(16) 0.0234(5) Uani 1 1 d . .
H28A H 0.435972 0.574130 0.600249 0.028 Uiso 1 1 calc R U
C29 C 0.5706(2) 0.70389(16) 0.63033(15) 0.0176(5) Uani 1 1 d . .
H29A H 0.626707 0.677891 0.628459 0.021 Uiso 1 1 calc R U
C30 C 0.85092(18) 0.80870(15) 0.35186(15) 0.0117(4) Uani 1 1 d . .
C31 C 0.87629(18) 0.90447(15) 0.39650(15) 0.0141(4) Uani 1 1 d . .
H31A H 0.877371 0.919714 0.455219 0.017 Uiso 1 1 calc R U
C32 C 0.89983(19) 0.97707(16) 0.35521(16) 0.0160(5) Uani 1 1 d . .
H32A H 0.917950 1.042146 0.385972 0.019 Uiso 1 1 calc R U
C33 C 0.89695(18) 0.95483(16) 0.26897(16) 0.0164(5) Uani 1 1 d . .
H33A H 0.911027 1.004309 0.240006 0.020 Uiso 1 1 calc R U
C34 C 0.87338(19) 0.85974(17) 0.22484(16) 0.0169(5) Uani 1 1 d . .
H34A H 0.872389 0.844819 0.166120 0.020 Uiso 1 1 calc R U
C35 C 0.85143(18) 0.78704(16) 0.26613(15) 0.0141(4) Uani 1 1 d . .
H35A H 0.836753 0.722612 0.236313 0.017 Uiso 1 1 calc R U
C36 C 0.64972(18) 0.65793(15) 0.34984(15) 0.0129(4) Uani 1 1 d . .
C37 C 0.5886(2) 0.63330(17) 0.40221(17) 0.0196(5) Uani 1 1 d . .
H37A H 0.630429 0.652141 0.467189 0.024 Uiso 1 1 calc R U
C38 C 0.4659(2) 0.58086(19) 0.3590(2) 0.0272(6) Uani 1 1 d . .
H38A H 0.424129 0.563913 0.394737 0.033 Uiso 1 1 calc R U
C39 C 0.4044(2) 0.55335(18) 0.26466(19) 0.0260(6) Uani 1 1 d . .
H39A H 0.321095 0.515765 0.235675 0.031 Uiso 1 1 calc R U
C40 C 0.4640(2) 0.58044(17) 0.21208(18) 0.0221(5) Uani 1 1 d . .
H40A H 0.421456 0.563214 0.147271 0.027 Uiso 1 1 calc R U
C41 C 0.58669(19) 0.63303(16) 0.25484(16) 0.0171(5) Uani 1 1 d . .
H41A H 0.627703 0.652065 0.219030 0.021 Uiso 1 1 calc R U
C42 C 0.86390(18) 0.62623(14) 0.37761(14) 0.0097(4) Uani 1 1 d . .
C43 C 0.96795(18) 0.62731(15) 0.44359(15) 0.0126(4) Uani 1 1 d . .
H43A H 1.009827 0.674649 0.502172 0.015 Uiso 1 1 calc R U
C44 C 1.00861(19) 0.55785(15) 0.42164(15) 0.0135(4) Uani 1 1 d . .
H44A H 1.078880 0.556603 0.465190 0.016 Uiso 1 1 calc R U
C45 C 0.94555(18) 0.49013(15) 0.33533(15) 0.0128(4) Uani 1 1 d . .
H45A H 0.970985 0.441232 0.318753 0.015 Uiso 1 1 calc R U
C46 C 0.84385(18) 0.49577(14) 0.27360(14) 0.0097(4) Uani 1 1 d . .
C47 C 0.61683(19) 0.33766(16) 0.13604(15) 0.0144(4) Uani 1 1 d . .
C48 C 0.55301(19) 0.36661(16) 0.17766(15) 0.0154(5) Uani 1 1 d . .
H48A H 0.587412 0.429716 0.219878 0.018 Uiso 1 1 calc R U
C49 C 0.4389(2) 0.30306(18) 0.15737(16) 0.0214(5) Uani 1 1 d . .
H49A H 0.394865 0.322748 0.185361 0.026 Uiso 1 1 calc R U
C50 C 0.3894(2) 0.21077(18) 0.09615(17) 0.0242(6) Uani 1 1 d . .
H50A H 0.311762 0.167116 0.083195 0.029 Uiso 1 1 calc R U
C51 C 0.4516(2) 0.18160(17) 0.05380(18) 0.0273(6) Uani 1 1 d . .
H51A H 0.416279 0.118611 0.011214 0.033 Uiso 1 1 calc R U
C52 C 0.5652(2) 0.24413(17) 0.07344(17) 0.0214(5) Uani 1 1 d . .
H52A H 0.608428 0.224047 0.044771 0.026 Uiso 1 1 calc R U
C53 C 0.75664(18) 0.49182(15) 0.08465(14) 0.0122(4) Uani 1 1 d . .
C54 C 0.68098(19) 0.54025(15) 0.07238(15) 0.0148(5) Uani 1 1 d . .
H54A H 0.624951 0.526746 0.097231 0.018 Uiso 1 1 calc R U
C55 C 0.6871(2) 0.60798(16) 0.02414(15) 0.0178(5) Uani 1 1 d . .
H55A H 0.636064 0.641531 0.016619 0.021 Uiso 1 1 calc R U
C56 C 0.7681(2) 0.62679(17) -0.01331(16) 0.0195(5) Uani 1 1 d . .
H56A H 0.773143 0.673811 -0.045785 0.023 Uiso 1 1 calc R U
C57 C 0.8414(2) 0.57699(18) -0.00326(17) 0.0231(5) Uani 1 1 d . .
H57A H 0.895566 0.589034 -0.029921 0.028 Uiso 1 1 calc R U
C58 C 0.8361(2) 0.50955(17) 0.04562(16) 0.0188(5) Uani 1 1 d . .
H58A H 0.886559 0.475547 0.052457 0.023 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 86.85(6) . .
O2 Mn1 Br2 122.76(5) . .
O3 Mn1 Br2 94.52(4) . .
O2 Mn1 Br1 123.09(5) . .
O3 Mn1 Br1 100.41(4) . .
Br2 Mn1 Br1 112.898(13) . .
O2 Mn1 Br3 82.08(4) . 2_766
O3 Mn1 Br3 167.83(4) . 2_766
Br2 Mn1 Br3 87.269(12) . 2_766
Br1 Mn1 Br3 89.924(12) . 2_766
O4 Mn2 O1 86.89(6) . 1_544
O4 Mn2 Br4 137.88(5) . .
O1 Mn2 Br4 95.89(4) 1_544 .
O4 Mn2 Br3 111.17(5) . .
O1 Mn2 Br3 100.75(4) 1_544 .
Br4 Mn2 Br3 109.534(13) . .
O4 Mn2 Br1 84.82(4) . 2_766
O1 Mn2 Br1 168.41(4) 1_544 2_766
Br4 Mn2 Br1 84.940(12) . 2_766
Br3 Mn2 Br1 89.802(12) . 2_766
Mn1 Br1 Mn2 89.951(12) . 2_766
Mn2 Br3 Mn1 90.191(12) . 2_766
O1 P1 C1 111.73(10) . .
O1 P1 C7 114.81(9) . .
C1 P1 C7 105.36(10) . .
O1 P1 C13 110.50(9) . .
C1 P1 C13 105.57(10) . .
C7 P1 C13 108.35(10) . .
O2 P2 C24 110.98(10) . .
O2 P2 C18 113.21(9) . .
C24 P2 C18 107.41(10) . .
O2 P2 C17 108.00(9) . .
C24 P2 C17 109.95(10) . .
C18 P2 C17 107.21(10) . .
O3 P3 C30 110.68(9) . .
O3 P3 C36 114.44(9) . .
C30 P3 C36 107.02(10) . .
O3 P3 C42 110.73(9) . .
C30 P3 C42 107.06(10) . .
C36 P3 C42 106.55(9) . .
O4 P4 C47 112.36(10) . .
O4 P4 C53 110.93(9) . .
C47 P4 C53 108.97(10) . .
O4 P4 C46 109.48(9) . .
C47 P4 C46 109.98(10) . .
C53 P4 C46 104.85(9) . .
P1 O1 Mn2 134.33(9) . 1_566
P2 O2 Mn1 171.12(11) . .
P3 O3 Mn1 144.91(9) . .
P4 O4 Mn2 163.13(10) . .
C13 N1 C17 116.44(18) . .
C42 N2 C46 116.68(17) . .
C6 C1 C2 119.6(2) . .
C6 C1 P1 120.10(17) . .
C2 C1 P1 120.32(18) . .
C3 C2 C1 119.8(2) . .
C3 C2 H2B 120.1 . .
C1 C2 H2B 120.1 . .
C4 C3 C2 120.1(2) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 120.6(2) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C6 C5 C4 119.8(2) . .
C6 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
C5 C6 C1 120.2(2) . .
C5 C6 H6A 119.9 . .
C1 C6 H6A 119.9 . .
C8 C7 C12 119.97(19) . .
C8 C7 P1 117.06(16) . .
C12 C7 P1 122.91(16) . .
C9 C8 C7 119.9(2) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C10 C9 C8 119.9(2) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C11 C10 C9 120.6(2) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 120.0(2) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C7 119.7(2) . .
C11 C12 H12A 120.2 . .
C7 C12 H12A 120.2 . .
N1 C13 C14 123.82(19) . .
N1 C13 P1 116.12(15) . .
C14 C13 P1 119.98(16) . .
C15 C14 C13 118.3(2) . .
C15 C14 H14A 120.8 . .
C13 C14 H14A 120.8 . .
C14 C15 C16 119.1(2) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C17 C16 C15 118.39(19) . .
C17 C16 H16A 120.8 . .
C15 C16 H16A 120.8 . .
N1 C17 C16 123.80(19) . .
N1 C17 P2 116.30(15) . .
C16 C17 P2 119.84(16) . .
C23 C18 C19 119.4(2) . .
C23 C18 P2 119.15(17) . .
C19 C18 P2 121.09(17) . .
C20 C19 C18 120.2(2) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C21 C20 C19 120.1(2) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C20 C21 C22 120.4(2) . .
C20 C21 H21A 119.8 . .
C22 C21 H21A 119.8 . .
C23 C22 C21 120.0(2) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C18 119.9(2) . .
C22 C23 H23A 120.1 . .
C18 C23 H23A 120.1 . .
C29 C24 C25 119.9(2) . .
C29 C24 P2 118.32(17) . .
C25 C24 P2 121.76(17) . .
C26 C25 C24 119.7(2) . .
C26 C25 H25A 120.2 . .
C24 C25 H25A 120.2 . .
C25 C26 C27 119.8(2) . .
C25 C26 H26A 120.1 . .
C27 C26 H26A 120.1 . .
C28 C27 C26 120.6(2) . .
C28 C27 H27A 119.7 . .
C26 C27 H27A 119.7 . .
C27 C28 C29 120.1(2) . .
C27 C28 H28A 119.9 . .
C29 C28 H28A 119.9 . .
C28 C29 C24 119.8(2) . .
C28 C29 H29A 120.1 . .
C24 C29 H29A 120.1 . .
C35 C30 C31 119.7(2) . .
C35 C30 P3 122.84(16) . .
C31 C30 P3 117.38(16) . .
C32 C31 C30 120.1(2) . .
C32 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C31 C32 C33 120.1(2) . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C32 C33 C34 119.9(2) . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C35 C34 C33 120.4(2) . .
C35 C34 H34A 119.8 . .
C33 C34 H34A 119.8 . .
C34 C35 C30 119.8(2) . .
C34 C35 H35A 120.1 . .
C30 C35 H35A 120.1 . .
C37 C36 C41 119.5(2) . .
C37 C36 P3 119.41(18) . .
C41 C36 P3 121.05(16) . .
C36 C37 C38 119.7(2) . .
C36 C37 H37A 120.1 . .
C38 C37 H37A 120.1 . .
C39 C38 C37 120.5(2) . .
C39 C38 H38A 119.7 . .
C37 C38 H38A 119.7 . .
C38 C39 C40 120.1(2) . .
C38 C39 H39A 119.9 . .
C40 C39 H39A 119.9 . .
C39 C40 C41 119.6(2) . .
C39 C40 H40A 120.2 . .
C41 C40 H40A 120.2 . .
C40 C41 C36 120.4(2) . .
C40 C41 H41A 119.8 . .
C36 C41 H41A 119.8 . .
N2 C42 C43 123.52(18) . .
N2 C42 P3 117.42(15) . .
C43 C42 P3 119.05(16) . .
C44 C43 C42 118.5(2) . .
C44 C43 H43A 120.7 . .
C42 C43 H43A 120.7 . .
C43 C44 C45 119.20(19) . .
C43 C44 H44A 120.4 . .
C45 C44 H44A 120.4 . .
C44 C45 C46 118.17(19) . .
C44 C45 H45A 120.9 . .
C46 C45 H45A 120.9 . .
N2 C46 C45 123.90(19) . .
N2 C46 P4 116.61(15) . .
C45 C46 P4 119.41(15) . .
C48 C47 C52 119.8(2) . .
C48 C47 P4 123.59(17) . .
C52 C47 P4 116.64(17) . .
C49 C48 C47 119.8(2) . .
C49 C48 H48A 120.1 . .
C47 C48 H48A 120.1 . .
C50 C49 C48 119.9(2) . .
C50 C49 H49A 120.1 . .
C48 C49 H49A 120.1 . .
C51 C50 C49 120.7(2) . .
C51 C50 H50A 119.6 . .
C49 C50 H50A 119.6 . .
C52 C51 C50 119.9(2) . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C47 119.8(2) . .
C51 C52 H52A 120.1 . .
C47 C52 H52A 120.1 . .
C54 C53 C58 119.7(2) . .
C54 C53 P4 122.28(16) . .
C58 C53 P4 117.85(16) . .
C55 C54 C53 120.3(2) . .
C55 C54 H54A 119.8 . .
C53 C54 H54A 119.8 . .
C54 C55 C56 119.8(2) . .
C54 C55 H55A 120.1 . .
C56 C55 H55A 120.1 . .
C57 C56 C55 120.1(2) . .
C57 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
C56 C57 C58 120.2(2) . .
C56 C57 H57A 119.9 . .
C58 C57 H57A 119.9 . .
C57 C58 C53 119.9(2) . .
C57 C58 H58A 120.1 . .
C53 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 2.0268(14) .
Mn1 O3 2.1331(15) .
Mn1 Br2 2.4881(4) .
Mn1 Br1 2.5350(4) .
Mn1 Br3 2.9962(4) 2_766
Mn2 O4 2.0471(14) .
Mn2 O1 2.1613(15) 1_544
Mn2 Br4 2.5031(4) .
Mn2 Br3 2.5319(4) .
Mn2 Br1 3.0043(4) 2_766
P1 O1 1.5009(16) .
P1 C1 1.795(2) .
P1 C7 1.798(2) .
P1 C13 1.820(2) .
P2 O2 1.4981(15) .
P2 C24 1.789(2) .
P2 C18 1.798(2) .
P2 C17 1.810(2) .
P3 O3 1.4975(15) .
P3 C30 1.794(2) .
P3 C36 1.798(2) .
P3 C42 1.822(2) .
P4 O4 1.4964(15) .
P4 C47 1.793(2) .
P4 C53 1.799(2) .
P4 C46 1.818(2) .
N1 C13 1.343(3) .
N1 C17 1.350(3) .
N2 C42 1.342(3) .
N2 C46 1.348(2) .
C1 C6 1.393(3) .
C1 C2 1.399(3) .
C2 C3 1.384(3) .
C2 H2B 0.9500 .
C3 C4 1.380(4) .
C3 H3A 0.9500 .
C4 C5 1.386(4) .
C4 H4A 0.9500 .
C5 C6 1.383(3) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.395(3) .
C7 C12 1.396(3) .
C8 C9 1.387(3) .
C8 H8A 0.9500 .
C9 C10 1.386(3) .
C9 H9A 0.9500 .
C10 C11 1.384(3) .
C10 H10A 0.9500 .
C11 C12 1.391(3) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.394(3) .
C14 C15 1.383(3) .
C14 H14A 0.9500 .
C15 C16 1.389(3) .
C15 H15A 0.9500 .
C16 C17 1.387(3) .
C16 H16A 0.9500 .
C18 C23 1.396(3) .
C18 C19 1.397(3) .
C19 C20 1.385(3) .
C19 H19A 0.9500 .
C20 C21 1.378(3) .
C20 H20A 0.9500 .
C21 C22 1.389(4) .
C21 H21A 0.9500 .
C22 C23 1.390(3) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 C29 1.399(3) .
C24 C25 1.398(3) .
C25 C26 1.389(3) .
C25 H25A 0.9500 .
C26 C27 1.391(3) .
C26 H26A 0.9500 .
C27 C28 1.380(3) .
C27 H27A 0.9500 .
C28 C29 1.385(3) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 C35 1.398(3) .
C30 C31 1.400(3) .
C31 C32 1.386(3) .
C31 H31A 0.9500 .
C32 C33 1.388(3) .
C32 H32A 0.9500 .
C33 C34 1.395(3) .
C33 H33A 0.9500 .
C34 C35 1.384(3) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C37 1.390(3) .
C36 C41 1.394(3) .
C37 C38 1.393(3) .
C37 H37A 0.9500 .
C38 C39 1.380(4) .
C38 H38A 0.9500 .
C39 C40 1.387(4) .
C39 H39A 0.9500 .
C40 C41 1.392(3) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 C43 1.398(3) .
C43 C44 1.385(3) .
C43 H43A 0.9500 .
C44 C45 1.387(3) .
C44 H44A 0.9500 .
C45 C46 1.393(3) .
C45 H45A 0.9500 .
C47 C48 1.391(3) .
C47 C52 1.407(3) .
C48 C49 1.388(3) .
C48 H48A 0.9500 .
C49 C50 1.387(3) .
C49 H49A 0.9500 .
C50 C51 1.382(4) .
C50 H50A 0.9500 .
C51 C52 1.381(3) .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
C53 C54 1.393(3) .
C53 C58 1.394(3) .
C54 C55 1.385(3) .
C54 H54A 0.9500 .
C55 C56 1.393(3) .
C55 H55A 0.9500 .
C56 C57 1.385(3) .
C56 H56A 0.9500 .
C57 C58 1.388(3) .
C57 H57A 0.9500 .
C58 H58A 0.9500 .
