#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:35:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122610.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_7122610
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                99.7454(10)
_cell_angle_beta                 109.6649(10)
_cell_angle_gamma                107.5342(9)
_cell_formula_units_Z            4
_cell_length_a                   13.0769(4)
_cell_length_b                   15.2036(4)
_cell_length_c                   16.9342(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.27
_cell_volume                     2882.52(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            62400
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.129
_diffrn_reflns_theta_min         2.270
_exptl_absorpt_coefficient_mu    3.368
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_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         1.007
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0082(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         12727
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0777
_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)+(0.0716P)²+14.4771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6828
_reflns_number_total             12727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08665f2.cif
_cod_data_source_block           300_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        2882.51(15)
_cod_database_code               7122610
_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   0.346
_shelx_estimated_absorpt_t_max   0.729
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.88816(10) -0.01202(7) 0.35844(9) 0.0501(3) Uani 1 1 d . . . . .
Mn2 Mn 0.88850(13) 0.48801(11) 0.85925(12) 0.0832(5) Uani 1 1 d . . . . .
Br1 Br 0.78200(7) -0.18773(5) 0.32214(6) 0.0539(3) Uani 1 1 d . . . . .
Br2 Br 1.10570(7) 0.04295(6) 0.42581(7) 0.0704(3) Uani 1 1 d . . . . .
Br3 Br 0.78280(9) 0.31194(8) 0.82260(7) 0.0730(3) Uani 1 1 d . . . . .
Br4 Br 1.10589(9) 0.54248(9) 0.92412(10) 0.0998(4) Uani 1 1 d . . . . .
P1 P 0.7493(3) -0.3589(2) -0.09381(18) 0.0865(9) Uani 1 1 d D . . . .
P2 P 0.7915(2) -0.04959(16) 0.13752(15) 0.0526(5) Uani 1 1 d . . . . .
P3 P 0.74861(18) 0.14035(13) 0.40646(13) 0.0422(4) Uani 1 1 d . . . . .
P4 P 0.79150(17) 0.45036(11) 0.63747(14) 0.0431(5) Uani 1 1 d . . . . .
O1 O 0.8173(8) -0.4171(7) -0.1072(5) 0.122(4) Uani 1 1 d . . . . .
O2 O 0.8476(5) 0.0038(4) 0.2320(4) 0.0523(13) Uani 1 1 d . . . . .
O3 O 0.8181(5) 0.0805(4) 0.3942(4) 0.0574(14) Uani 1 1 d . . . . .
O4 O 0.8505(7) 0.5040(5) 0.7346(5) 0.092(2) Uani 1 1 d . . . . .
N1 N 0.7887(6) -0.2065(5) 0.0348(4) 0.0548(17) Uani 1 1 d . . . . .
N2 N 0.7876(5) 0.2936(3) 0.5345(4) 0.0365(13) Uani 1 1 d . . . . .
C1 C 0.6033(11) -0.4308(10) -0.1110(10) 0.127(5) Uani 1 1 d . U . . .
C2 C 0.5575(15) -0.5301(15) -0.1565(17) 0.267(12) Uani 1 1 d . U . . .
H2B H 0.597234 -0.558263 -0.182069 0.320 Uiso 1 1 calc R U . . .
C3 C 0.4402(17) -0.5862(15) -0.1601(19) 0.289(12) Uani 1 1 d . U . . .
H3A H 0.411782 -0.653280 -0.180998 0.347 Uiso 1 1 calc R U . . .
C4 C 0.3764(13) -0.5489(13) -0.1368(15) 0.191(9) Uani 1 1 d . U . . .
H4A H 0.298935 -0.585783 -0.148448 0.229 Uiso 1 1 calc R U . . .
C5 C 0.4250(10) -0.4549(9) -0.0951(8) 0.088(3) Uani 1 1 d . U . . .
H5A H 0.380398 -0.427139 -0.075110 0.106 Uiso 1 1 calc R U . . .
C6 C 0.5335(10) -0.3974(8) -0.0800(8) 0.082(3) Uani 1 1 d . U . . .
H6A H 0.562746 -0.332803 -0.047315 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7539(15) -0.2679(12) -0.1575(10) 0.072(5) Uani 0.649(10) 1 d D U P A 1
C8 C 0.8330(14) -0.2408(13) -0.1974(14) 0.094(5) Uani 0.649(10) 1 d D U P A 1
H8A H 0.885419 -0.271748 -0.192026 0.112 Uiso 0.649(10) 1 calc R U P A 1
C9 C 0.8418(16) -0.1740(16) -0.2433(15) 0.108(6) Uani 0.649(10) 1 d D U P A 1
H9A H 0.897131 -0.162147 -0.267278 0.130 Uiso 0.649(10) 1 calc R U P A 1
C10 C 0.7654(15) -0.1239(14) -0.2533(13) 0.100(5) Uani 0.649(10) 1 d D U P A 1
H10A H 0.770973 -0.076521 -0.281738 0.120 Uiso 0.649(10) 1 calc R U P A 1
C11 C 0.6829(16) -0.1475(12) -0.2196(11) 0.094(5) Uani 0.649(10) 1 d D U P A 1
H11A H 0.632820 -0.114513 -0.223612 0.113 Uiso 0.649(10) 1 calc R U P A 1
C12 C 0.6730(15) -0.2203(12) -0.1792(11) 0.090(5) Uani 0.649(10) 1 d D U P A 1
H12A H 0.608485 -0.239892 -0.165164 0.108 Uiso 0.649(10) 1 calc R U P A 1
C7' C 0.713(2) -0.3158(17) -0.1773(12) 0.060(6) Uani 0.351(10) 1 d D U P A 2
C8' C 0.800(3) -0.2286(19) -0.1570(14) 0.064(7) Uani 0.351(10) 1 d D U P A 2
H8'A H 0.859148 -0.198228 -0.100564 0.077 Uiso 0.351(10) 1 calc R U P A 2
C9' C 0.796(3) -0.186(2) -0.2246(16) 0.090(9) Uani 0.351(10) 1 d D U P A 2
H9'A H 0.858824 -0.131878 -0.217839 0.109 Uiso 0.351(10) 1 calc R U P A 2
C10' C 0.696(2) -0.229(2) -0.3014(15) 0.084(8) Uani 0.351(10) 1 d D U P A 2
H10B H 0.687626 -0.198008 -0.344355 0.101 Uiso 0.351(10) 1 calc R U P A 2
C11' C 0.608(2) -0.316(2) -0.3187(16) 0.101(10) Uani 0.351(10) 1 d D U P A 2
H11B H 0.546778 -0.347474 -0.374452 0.121 Uiso 0.351(10) 1 calc R U P A 2
C12' C 0.612(2) -0.357(2) -0.2497(15) 0.107(11) Uani 0.351(10) 1 d D U P A 2
H12B H 0.548455 -0.408876 -0.254053 0.128 Uiso 0.351(10) 1 calc R U P A 2
C13 C 0.8278(7) -0.2746(6) 0.0171(5) 0.054(2) Uani 1 1 d . . . . .
C14 C 0.9246(8) -0.2821(7) 0.0769(6) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.947354 -0.332716 0.062194 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9860(8) -0.2154(7) 0.1568(5) 0.059(2) Uani 1 1 d . . . . .
H15A H 1.052328 -0.218450 0.197707 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9480(7) -0.1426(6) 0.1764(5) 0.0515(19) Uani 1 1 d . . . . .
H16A H 0.989739 -0.094356 0.230260 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8464(7) -0.1423(6) 0.1144(6) 0.0506(19) Uani 1 1 d . . . . .
C18 C 0.6416(15) -0.0996(14) 0.0856(12) 0.057(4) Uani 0.546(11) 1 d D U P B 1
C19 C 0.5799(15) -0.1288(18) 0.1342(13) 0.097(7) Uani 0.546(11) 1 d D U P B 1
H19A H 0.620778 -0.119566 0.193686 0.116 Uiso 0.546(11) 1 calc R U P B 1
C20 C 0.4570(16) -0.172(2) 0.0966(15) 0.117(8) Uani 0.546(11) 1 d D U P B 1
H20A H 0.413912 -0.184104 0.130189 0.141 Uiso 0.546(11) 1 calc R U P B 1
C21 C 0.4040(14) -0.1959(17) 0.0060(15) 0.103(7) Uani 0.546(11) 1 d D U P B 1
H21A H 0.325523 -0.238364 -0.023100 0.123 Uiso 0.546(11) 1 calc R U P B 1
C22 C 0.4618(13) -0.1596(14) -0.0432(13) 0.095(6) Uani 0.546(11) 1 d D U P B 1
H22A H 0.420076 -0.168340 -0.102411 0.114 Uiso 0.546(11) 1 calc R U P B 1
C23 C 0.5832(12) -0.1099(11) -0.0031(10) 0.064(4) Uani 0.546(11) 1 d D U P B 1
H23A H 0.624283 -0.084187 -0.034693 0.077 Uiso 0.546(11) 1 calc R U P B 1
C18' C 0.6278(15) -0.1191(14) 0.1069(16) 0.049(5) Uani 0.454(11) 1 d D U P B 2
C19' C 0.5829(12) -0.2134(12) 0.1105(12) 0.051(4) Uani 0.454(11) 1 d D U P B 2
H19B H 0.632301 -0.246767 0.124393 0.061 Uiso 0.454(11) 1 calc R U P B 2
C20' C 0.4646(13) -0.2577(14) 0.0934(15) 0.070(5) Uani 0.454(11) 1 d D U P B 2
H20B H 0.435158 -0.319560 0.097980 0.084 Uiso 0.454(11) 1 calc R U P B 2
C21' C 0.3914(14) -0.2088(14) 0.0696(15) 0.067(5) Uani 0.454(11) 1 d D U P B 2
H21B H 0.313682 -0.235270 0.062601 0.080 Uiso 0.454(11) 1 calc R U P B 2
C22' C 0.4330(14) -0.1221(14) 0.0566(18) 0.079(6) Uani 0.454(11) 1 d D U P B 2
H22B H 0.381699 -0.092475 0.034312 0.095 Uiso 0.454(11) 1 calc R U P B 2
C23' C 0.5509(13) -0.0773(12) 0.0760(14) 0.060(5) Uani 0.454(11) 1 d D U P B 2
H23B H 0.578161 -0.017169 0.067651 0.072 Uiso 0.454(11) 1 calc R U P B 2
C24 C 0.8218(12) 0.0336(10) 0.0768(9) 0.117(4) Uani 1 1 d D U . . .
C25 C 0.822(2) 0.0099(14) -0.0045(11) 0.227(8) Uani 1 1 d D U . . .
H25A H 0.809358 -0.053217 -0.032174 0.273 Uiso 1 1 calc R U . . .
C26 C 0.843(2) 0.0814(15) -0.0453(13) 0.222(8) Uani 1 1 d D U . . .
H26A H 0.839992 0.064881 -0.101672 0.266 Uiso 1 1 calc R U . . .
C27 C 0.8658(18) 0.1724(15) -0.0060(13) 0.181(7) Uani 1 1 d D U . . .
H27A H 0.879920 0.218141 -0.035257 0.217 Uiso 1 1 calc R U . . .
C28 C 0.8697(15) 0.2015(12) 0.0761(12) 0.157(6) Uani 1 1 d D U . . .
H28A H 0.883370 0.264661 0.103987 0.189 Uiso 1 1 calc R U . . .
C29 C 0.8514(10) 0.1277(9) 0.1133(10) 0.127(4) Uani 1 1 d D U . . .
H29A H 0.860875 0.145699 0.171411 0.152 Uiso 1 1 calc R U . . .
C30 C 0.6039(7) 0.0688(5) 0.3919(5) 0.0531(18) Uani 1 1 d . U . . .
C31 C 0.5559(12) -0.0253(8) 0.3461(12) 0.150(6) Uani 1 1 d . U . . .
H31A H 0.604054 -0.051575 0.329690 0.180 Uiso 1 1 calc R U . . .
C32 C 0.4448(13) -0.0842(10) 0.3223(14) 0.168(7) Uani 1 1 d . U . . .
H32A H 0.413684 -0.146597 0.284289 0.202 Uiso 1 1 calc R U . . .
C33 C 0.3776(10) -0.0487(8) 0.3563(9) 0.107(4) Uani 1 1 d . U . . .
H33A H 0.301397 -0.089318 0.344136 0.129 Uiso 1 1 calc R U . . .
C34 C 0.4212(9) 0.0440(8) 0.4069(8) 0.087(3) Uani 1 1 d . U . . .
H34A H 0.376464 0.067708 0.430299 0.104 Uiso 1 1 calc R U . . .
C35 C 0.5364(7) 0.1036(6) 0.4231(6) 0.065(2) Uani 1 1 d . U . . .
H35A H 0.566827 0.168329 0.455900 0.078 Uiso 1 1 calc R U . . .
C36 C 0.733(3) 0.202(2) 0.336(2) 0.032(4) Uani 0.426(12) 1 d . U P C 1
C37 C 0.8310(16) 0.2451(15) 0.3024(14) 0.048(4) Uani 0.426(12) 1 d . U P C 1
H37A H 0.891467 0.222490 0.312968 0.058 Uiso 0.426(12) 1 calc R U P C 1
C38 C 0.832(2) 0.315(2) 0.2574(18) 0.061(5) Uani 0.426(12) 1 d . U P C 1
H38A H 0.889495 0.330886 0.235312 0.073 Uiso 0.426(12) 1 calc R U P C 1
C39 C 0.759(2) 0.3602(14) 0.2442(17) 0.060(5) Uani 0.426(12) 1 d . U P C 1
H39A H 0.763119 0.405045 0.213062 0.072 Uiso 0.426(12) 1 calc R U P C 1
C40 C 0.6751(18) 0.3374(14) 0.2791(15) 0.065(5) Uani 0.426(12) 1 d . U P C 1
H40A H 0.619833 0.365653 0.268400 0.078 Uiso 0.426(12) 1 calc R U P C 1
C41 C 0.6712(15) 0.2733(12) 0.3298(12) 0.045(4) Uani 0.426(12) 1 d . U P C 1
H41A H 0.626947 0.274206 0.362644 0.054 Uiso 0.426(12) 1 calc R U P C 1
C36' C 0.740(3) 0.223(2) 0.328(2) 0.062(6) Uani 0.574(12) 1 d . U P C 2
C37' C 0.6276(19) 0.1586(18) 0.2472(13) 0.100(6) Uani 0.574(12) 1 d . U P C 2
H37B H 0.574897 0.098196 0.240876 0.120 Uiso 0.574(12) 1 calc R U P C 2
C38' C 0.619(3) 0.207(2) 0.1842(17) 0.140(10) Uani 0.574(12) 1 d . U P C 2
H38B H 0.552837 0.181069 0.130745 0.167 Uiso 0.574(12) 1 calc R U P C 2
C39' C 0.707(3) 0.295(3) 0.201(2) 0.116(7) Uani 0.574(12) 1 d . U P C 2
H39B H 0.701384 0.326484 0.157631 0.139 Uiso 0.574(12) 1 calc R U P C 2
C40' C 0.797(3) 0.334(2) 0.275(2) 0.102(7) Uani 0.574(12) 1 d . U P C 2
H40B H 0.850937 0.394820 0.284155 0.122 Uiso 0.574(12) 1 calc R U P C 2
C41' C 0.823(2) 0.2921(19) 0.3441(17) 0.099(6) Uani 0.574(12) 1 d . U P C 2
H41B H 0.894350 0.315507 0.393537 0.118 Uiso 0.574(12) 1 calc R U P C 2
C42 C 0.8275(6) 0.2237(4) 0.5154(4) 0.0333(14) Uani 1 1 d . . . . .
C43 C 0.9254(6) 0.2164(5) 0.5749(5) 0.0410(16) Uani 1 1 d . . . . .
H43A H 0.948607 0.165969 0.560704 0.049 Uiso 1 1 calc R U . . .
C44 C 0.9875(7) 0.2865(6) 0.6560(6) 0.056(2) Uani 1 1 d . . . . .
H44A H 1.055012 0.284559 0.696462 0.068 Uiso 1 1 calc R U . . .
C45 C 0.9499(7) 0.3591(5) 0.6773(5) 0.0512(19) Uani 1 1 d . . . . .
H45A H 0.990557 0.406661 0.731644 0.061 Uiso 1 1 calc R U . . .
C46 C 0.8488(6) 0.3581(4) 0.6143(5) 0.0341(14) Uani 1 1 d . . . . .
C47 C 0.801(2) 0.5174(12) 0.5521(13) 0.069(6) Uani 0.510(10) 1 d D U P D 1
C48 C 0.7389(16) 0.4742(12) 0.4624(11) 0.068(5) Uani 0.510(10) 1 d D U P D 1
H48A H 0.695951 0.407714 0.441732 0.082 Uiso 0.510(10) 1 calc R U P D 1
C49 C 0.7378(19) 0.5246(14) 0.4022(12) 0.091(6) Uani 0.510(10) 1 d D U P D 1
H49A H 0.697456 0.493309 0.342023 0.109 Uiso 0.510(10) 1 calc R U P D 1
C50 C 0.799(2) 0.6239(14) 0.4346(16) 0.105(7) Uani 0.510(10) 1 d D U P D 1
H50A H 0.796894 0.661067 0.396157 0.126 Uiso 0.510(10) 1 calc R U P D 1
C51 C 0.865(3) 0.6688(14) 0.5258(16) 0.101(8) Uani 0.510(10) 1 d D U P D 1
H51A H 0.911416 0.734654 0.545167 0.121 Uiso 0.510(10) 1 calc R U P D 1
C52 C 0.866(2) 0.6207(12) 0.5880(15) 0.096(6) Uani 0.510(10) 1 d D U P D 1
H52A H 0.904354 0.652305 0.648184 0.115 Uiso 0.510(10) 1 calc R U P D 1
C47' C 0.8410(16) 0.5378(10) 0.5939(9) 0.036(3) Uani 0.490(10) 1 d D U P D 2
C48' C 0.8599(13) 0.5207(9) 0.5182(9) 0.042(3) Uani 0.490(10) 1 d D U P D 2
H48B H 0.853883 0.459447 0.491702 0.050 Uiso 0.490(10) 1 calc R U P D 2
C49' C 0.8879(14) 0.5950(10) 0.4815(11) 0.053(4) Uani 0.490(10) 1 d D U P D 2
H49B H 0.907373 0.583885 0.433821 0.064 Uiso 0.490(10) 1 calc R U P D 2
C50' C 0.8876(19) 0.6847(11) 0.5137(11) 0.052(4) Uani 0.490(10) 1 d D U P D 2
H50B H 0.894421 0.730444 0.483602 0.063 Uiso 0.490(10) 1 calc R U P D 2
C51' C 0.8768(14) 0.7034(9) 0.5917(11) 0.050(4) Uani 0.490(10) 1 d D U P D 2
H51B H 0.885210 0.765554 0.617859 0.060 Uiso 0.490(10) 1 calc R U P D 2
C52' C 0.8539(16) 0.6335(9) 0.6334(10) 0.048(4) Uani 0.490(10) 1 d D U P D 2
H52B H 0.847004 0.648695 0.686424 0.057 Uiso 0.490(10) 1 calc R U P D 2
C53 C 0.630(4) 0.388(3) 0.597(3) 0.038(5) Uani 0.516(12) 1 d . U P D 1
C54 C 0.5852(17) 0.2988(12) 0.6062(13) 0.064(5) Uani 0.516(12) 1 d . U P D 1
H54A H 0.635043 0.267229 0.625931 0.077 Uiso 0.516(12) 1 calc R U P D 1
C55 C 0.4657(19) 0.2541(13) 0.5867(15) 0.061(5) Uani 0.516(12) 1 d . U P D 1
H55A H 0.436585 0.193455 0.593658 0.074 Uiso 0.516(12) 1 calc R U P D 1
C56 C 0.398(2) 0.2961(18) 0.5598(19) 0.076(6) Uani 0.516(12) 1 d . U P D 1
H56A H 0.317324 0.260731 0.536628 0.091 Uiso 0.516(12) 1 calc R U P D 1
C57 C 0.4409(17) 0.4024(15) 0.5629(17) 0.090(6) Uani 0.516(12) 1 d . U P D 1
H57A H 0.392933 0.437438 0.556042 0.107 Uiso 0.516(12) 1 calc R U P D 1
C58 C 0.5589(16) 0.4418(13) 0.5769(14) 0.073(5) Uani 0.516(12) 1 d . U P D 1
H58A H 0.590613 0.503771 0.573234 0.088 Uiso 0.516(12) 1 calc R U P D 1
C53' C 0.643(4) 0.393(4) 0.594(4) 0.049(6) Uani 0.484(12) 1 d . U P D 2
C54' C 0.5781(16) 0.3704(13) 0.5026(14) 0.067(5) Uani 0.484(12) 1 d . U P D 2
H54B H 0.618577 0.391115 0.468979 0.080 Uiso 0.484(12) 1 calc R U P D 2
C55' C 0.4585(17) 0.3191(13) 0.4605(16) 0.077(5) Uani 0.484(12) 1 d . U P D 2
H55B H 0.419634 0.310221 0.400820 0.093 Uiso 0.484(12) 1 calc R U P D 2
C56' C 0.401(2) 0.2839(17) 0.502(2) 0.104(8) Uani 0.484(12) 1 d . U P D 2
H56B H 0.319543 0.250201 0.474825 0.125 Uiso 0.484(12) 1 calc R U P D 2
C57' C 0.462(3) 0.297(2) 0.590(3) 0.105(9) Uani 0.484(12) 1 d . U P D 2
H57C H 0.420875 0.263777 0.618122 0.126 Uiso 0.484(12) 1 calc R U P D 2
C58' C 0.5761(17) 0.355(2) 0.6380(19) 0.081(6) Uani 0.484(12) 1 d . U P D 2
H58B H 0.609341 0.367853 0.698829 0.097 Uiso 0.484(12) 1 calc R U P D 2
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 Mn1 O2 93.4(2) . .
O3 Mn1 Br1 120.19(18) . .
O2 Mn1 Br1 100.78(14) . .
O3 Mn1 Br2 117.46(18) . .
O2 Mn1 Br2 104.60(16) . .
Br1 Mn1 Br2 114.33(5) . .
O1 Mn2 O4 92.4(3) 1_566 .
O1 Mn2 Br3 121.1(3) 1_566 .
O4 Mn2 Br3 100.91(19) . .
O1 Mn2 Br4 118.1(3) 1_566 .
O4 Mn2 Br4 103.0(2) . .
Br3 Mn2 Br4 114.12(7) . .
O1 P1 C7' 109.1(10) . .
O1 P1 C1 113.0(6) . .
C7' P1 C1 96.9(10) . .
O1 P1 C13 108.9(4) . .
C7' P1 C13 118.6(9) . .
C1 P1 C13 110.0(5) . .
O1 P1 C7 112.4(7) . .
C1 P1 C7 112.9(8) . .
C13 P1 C7 98.6(6) . .
O2 P2 C18 118.9(7) . .
O2 P2 C24 109.1(5) . .
C18 P2 C24 99.5(7) . .
O2 P2 C17 111.2(3) . .
C18 P2 C17 108.2(7) . .
C24 P2 C17 109.1(4) . .
O2 P2 C18' 107.8(8) . .
C24 P2 C18' 115.0(7) . .
C17 P2 C18' 104.6(7) . .
O3 P3 C36 111.7(14) . .
O3 P3 C30 112.6(3) . .
C36 P3 C30 106.5(11) . .
O3 P3 C42 107.9(3) . .
C36 P3 C42 108.4(12) . .
C30 P3 C42 109.6(3) . .
O3 P3 C36' 111.9(11) . .
C30 P3 C36' 109.8(10) . .
C42 P3 C36' 104.7(10) . .
O4 P4 C53' 116(2) . .
O4 P4 C47' 102.0(6) . .
C53' P4 C47' 114.5(19) . .
O4 P4 C46 109.9(3) . .
C53' P4 C46 106.5(19) . .
C47' P4 C46 107.6(6) . .
O4 P4 C53 113.0(15) . .
C46 P4 C53 107.1(16) . .
O4 P4 C47 121.1(6) . .
C46 P4 C47 104.0(7) . .
C53 P4 C47 100.5(18) . .
P1 O1 Mn2 171.4(6) . 1_544
P2 O2 Mn1 144.0(3) . .
P3 O3 Mn1 170.5(4) . .
P4 O4 Mn2 144.4(4) . .
C13 N1 C17 117.7(7) . .
C46 N2 C42 116.8(6) . .
C6 C1 C2 117.0(14) . .
C6 C1 P1 124.8(10) . .
C2 C1 P1 118.1(11) . .
C1 C2 C3 114.4(15) . .
C4 C3 C2 125(2) . .
C3 C4 C5 116.9(18) . .
C4 C5 C6 124.3(14) . .
C5 C6 C1 121.9(12) . .
C8 C7 C12 108.5(12) . .
C8 C7 P1 125.2(11) . .
C12 C7 P1 126.1(12) . .
C9 C8 C7 127.8(15) . .
C8 C9 C10 119.0(16) . .
C11 C10 C9 117.5(15) . .
C10 C11 C12 120.8(14) . .
C11 C12 C7 125.6(15) . .
C12' C7' C8' 126.2(17) . .
C12' C7' P1 126.0(17) . .
C8' C7' P1 107.7(15) . .
C7' C8' C9' 117.2(18) . .
C10' C9' C8' 116.7(19) . .
C9' C10' C11' 123.9(18) . .
C10' C11' C12' 118.0(19) . .
C7' C12' C11' 116.0(18) . .
N1 C13 C14 123.3(8) . .
N1 C13 P1 116.4(6) . .
C14 C13 P1 120.3(6) . .
C15 C14 C13 119.4(8) . .
C14 C15 C16 118.4(7) . .
C15 C16 C17 119.0(8) . .
N1 C17 C16 122.1(7) . .
N1 C17 P2 117.1(6) . .
C16 C17 P2 120.7(7) . .
C19 C18 C23 120.8(16) . .
C19 C18 P2 117.9(14) . .
C23 C18 P2 121.3(12) . .
C18 C19 C20 121.7(17) . .
C21 C20 C19 115.5(16) . .
C22 C21 C20 123.1(17) . .
C21 C22 C23 119.2(15) . .
C22 C23 C18 118.1(15) . .
C23' C18' C19' 118.1(15) . .
C23' C18' P2 118.9(13) . .
C19' C18' P2 122.9(12) . .
C20' C19' C18' 120.3(14) . .
C21' C20' C19' 119.2(14) . .
C22' C21' C20' 119.8(15) . .
C21' C22' C23' 120.5(14) . .
C18' C23' C22' 121.4(14) . .
C29 C24 C25 115.1(12) . .
C29 C24 P2 119.4(9) . .
C25 C24 P2 125.4(11) . .
C24 C25 C26 119.1(15) . .
C27 C26 C25 121.6(16) . .
C26 C27 C28 122.3(16) . .
C27 C28 C29 113.1(15) . .
C24 C29 C28 128.4(14) . .
C31 C30 C35 116.6(10) . .
C31 C30 P3 119.2(9) . .
C35 C30 P3 124.2(6) . .
C32 C31 C30 125.3(13) . .
C31 C32 C33 117.4(13) . .
C34 C33 C32 120.9(11) . .
C33 C34 C35 118.0(11) . .
C30 C35 C34 121.4(9) . .
C41 C36 C37 102.6(16) . .
C41 C36 P3 127(2) . .
C37 C36 P3 123(2) . .
C38 C37 C36 124.2(19) . .
C39 C38 C37 125(2) . .
C38 C39 C40 117.0(18) . .
C39 C40 C41 122.3(17) . .
C40 C41 C36 126.2(18) . .
C41' C36' C37' 136(2) . .
C41' C36' P3 119(2) . .
C37' C36' P3 102.6(16) . .
C38' C37' C36' 107(2) . .
C39' C38' C37' 120(2) . .
C40' C39' C38' 121(2) . .
C39' C40' C41' 127(3) . .
C36' C41' C40' 108(3) . .
N2 C42 C43 123.0(6) . .
N2 C42 P3 116.6(5) . .
C43 C42 P3 120.4(5) . .
C44 C43 C42 118.0(6) . .
C45 C44 C43 120.5(7) . .
C44 C45 C46 117.1(7) . .
N2 C46 C45 124.7(6) . .
N2 C46 P4 115.3(5) . .
C45 C46 P4 120.1(5) . .
C48 C47 C52 120.8(15) . .
C48 C47 P4 123.7(12) . .
C52 C47 P4 115.1(13) . .
C49 C48 C47 123.2(16) . .
C48 C49 C50 117.4(16) . .
C49 C50 C51 120.1(16) . .
C52 C51 C50 123.8(17) . .
C51 C52 C47 114.5(17) . .
C48' C47' C52' 118.0(12) . .
C48' C47' P4 124.0(11) . .
C52' C47' P4 117.8(11) . .
C47' C48' C49' 120.1(12) . .
C50' C49' C48' 122.1(13) . .
C51' C50' C49' 117.2(13) . .
C50' C51' C52' 122.7(13) . .
C51' C52' C47' 119.2(13) . .
C54 C53 C58 120(3) . .
C54 C53 P4 119(4) . .
C58 C53 P4 119(3) . .
C53 C54 C55 121(3) . .
C56 C55 C54 119.6(18) . .
C55 C56 C57 123(2) . .
C58 C57 C56 113.6(17) . .
C57 C58 C53 120(2) . .
C58' C53' C54' 114(4) . .
C58' C53' P4 127(4) . .
C54' C53' P4 119(3) . .
C55' C54' C53' 124(3) . .
C56' C55' C54' 121(3) . .
C55' C56' C57' 118(3) . .
C58' C57' C56' 125(3) . .
C57' C58' C53' 118(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.011(5) .
Mn1 O2 2.100(6) .
Mn1 Br1 2.4652(13) .
Mn1 Br2 2.4805(14) .
Mn2 O1 2.040(7) 1_566
Mn2 O4 2.074(9) .
Mn2 Br3 2.4682(19) .
Mn2 Br4 2.4791(18) .
P1 O1 1.471(7) .
P1 C7' 1.645(15) .
P1 C1 1.785(14) .
P1 C13 1.822(9) .
P1 C7 1.892(13) .
P2 O2 1.472(6) .
P2 C18 1.706(17) .
P2 C24 1.796(10) .
P2 C17 1.808(8) .
P2 C18' 1.916(18) .
P3 O3 1.503(5) .
P3 C36 1.64(2) .
P3 C30 1.783(9) .
P3 C42 1.792(7) .
P3 C36' 1.97(2) .
P4 O4 1.509(8) .
P4 C53' 1.69(5) .
P4 C47' 1.693(14) .
P4 C46 1.824(6) .
P4 C53 1.85(4) .
P4 C47 1.920(17) .
N1 C13 1.319(9) .
N1 C17 1.328(10) .
N2 C46 1.334(9) .
N2 C42 1.356(7) .
C1 C6 1.371(15) .
C1 C2 1.41(2) .
C2 C3 1.49(3) .
C3 C4 1.27(2) .
C4 C5 1.324(19) .
C5 C6 1.332(15) .
C7 C8 1.415(16) .
C7 C12 1.439(15) .
C8 C9 1.381(15) .
C9 C10 1.413(16) .
C10 C11 1.367(15) .
C11 C12 1.392(15) .
C7' C12' 1.336(17) .
C7' C8' 1.359(18) .
C8' C9' 1.398(17) .
C9' C10' 1.373(18) .
C10' C11' 1.375(18) .
C11' C12' 1.401(17) .
C13 C14 1.380(11) .
C14 C15 1.348(12) .
C15 C16 1.378(10) .
C16 C17 1.391(10) .
C18 C19 1.371(15) .
C18 C23 1.394(16) .
C19 C20 1.397(16) .
C20 C21 1.382(17) .
C21 C22 1.377(17) .
C22 C23 1.389(15) .
C18' C23' 1.354(16) .
C18' C19' 1.397(16) .
C19' C20' 1.392(15) .
C20' C21' 1.379(16) .
C21' C22' 1.352(16) .
C22' C23' 1.377(16) .
C24 C29 1.336(14) .
C24 C25 1.367(14) .
C25 C26 1.392(15) .
C26 C27 1.322(16) .
C27 C28 1.363(15) .
C28 C29 1.375(13) .
C30 C31 1.341(12) .
C30 C35 1.357(12) .
C31 C32 1.332(18) .
C32 C33 1.38(2) .
C33 C34 1.351(16) .
C34 C35 1.407(12) .
C36 C41 1.53(4) .
C36 C37 1.58(4) .
C37 C38 1.41(3) .
C38 C39 1.32(4) .
C39 C40 1.40(3) .
C40 C41 1.40(2) .
C36' C41' 1.18(3) .
C36' C37' 1.52(4) .
C37' C38' 1.39(3) .
C38' C39' 1.39(4) .
C39' C40' 1.29(4) .
C40' C41' 1.41(3) .
C42 C43 1.386(9) .
C43 C44 1.383(11) .
C44 C45 1.380(11) .
C45 C46 1.385(10) .
C47 C48 1.382(17) .
C47 C52 1.44(2) .
C48 C49 1.375(15) .
C49 C50 1.385(17) .
C50 C51 1.410(17) .
C51 C52 1.380(17) .
C47' C48' 1.383(15) .
C47' C52' 1.427(18) .
C48' C49' 1.391(14) .
C49' C50' 1.383(16) .
C50' C51' 1.365(16) .
C51' C52' 1.387(14) .
C53 C54 1.37(5) .
C53 C58 1.41(6) .
C54 C55 1.40(3) .
C55 C56 1.25(3) .
C56 C57 1.53(3) .
C57 C58 1.39(2) .
C53' C58' 1.39(5) .
C53' C54' 1.42(6) .
C54' C55' 1.37(3) .
C55' C56' 1.27(4) .
C56' C57' 1.37(5) .
C57' C58' 1.35(4) .
