#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:46:11 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572574.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_1572574
loop_
_publ_author_name
'Luo, Jian-Bin'
'Wei, Jun-Hua'
'He, Zi-Lin'
'Chen, Jing-Hua'
'Peng, Qing-Peng'
'Zhang, Zhi-Zhong'
'Kuang, Dai-Bin'
_publ_section_title
;
 Bisphosphonium cation based metal halide glass scintillators with tunable
 melting points.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              16338
_journal_page_last               16346
_journal_paper_doi               10.1039/d4sc04229h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Br4 Mn, C44 H46 P2, C H4 O'
_chemical_formula_sum            'C45 H50 Br4 Mn O P2'
_chemical_formula_weight         1043.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7943(3)
_cell_length_b                   19.8244(6)
_cell_length_c                   19.3722(7)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      57.162
_cell_measurement_theta_min      3.801
_cell_volume                     4517.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22413
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.013
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.933
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1468 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7119.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.510(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0412
_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)+(0.0303P)²+17.4526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7459
_reflns_number_total             8596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04229h2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 1572573--1572580.cif.'
_cod_database_code               1572574
_shelx_shelxl_version_number     2014/7
_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_max   0.694
_shelx_estimated_absorpt_t_min   0.694
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.490(12)
 0.510(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00G(H00F,H00G), C00N(H00K,H00L), C00S(H00N,H00R), C00U(H00S,
 H00T), C00W(H00U,H00W), C00Z(H00Z,H), C01D(H01D,H01E)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H),
 C00I(H00I), C00J(H00J), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01F), C01G(H01G)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
3.d Idealised tetrahedral OH refined as rotating group:
 O01F(H01H)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Br01 Br 0.09875(7) 0.16738(5) 0.16752(4) 0.0341(2) Uani 1 1 d . . . . .
Br02 Br 0.16117(7) 0.16921(4) -0.04092(4) 0.0334(2) Uani 1 1 d . . . . .
Br03 Br 0.15796(7) 0.34420(4) 0.07612(5) 0.0336(2) Uani 1 1 d . . . . .
Br04 Br 0.42072(7) 0.20532(5) 0.09883(5) 0.0385(2) Uani 1 1 d . . . . .
Mn05 Mn 0.21183(10) 0.22134(6) 0.07647(6) 0.0248(3) Uani 1 1 d . . . . .
P006 P 0.52071(17) 0.54225(10) 0.54758(10) 0.0233(4) Uani 1 1 d . . . . .
P007 P 0.39472(16) 0.82573(10) 0.86662(10) 0.0215(4) Uani 1 1 d . . . . .
C008 C 0.3841(7) 0.7601(4) 0.9929(4) 0.0267(17) Uani 1 1 d . . . . .
H008 H 0.4640 0.7664 0.9994 0.032 Uiso 1 1 calc R U . . .
C009 C 0.8483(7) 0.4847(5) 0.6001(4) 0.0326(19) Uani 1 1 d . . . . .
H009 H 0.8906 0.4439 0.6046 0.039 Uiso 1 1 calc R U . . .
C00A C 0.6713(7) 0.5419(4) 0.5715(4) 0.0244(16) Uani 1 1 d . . . . .
C00B C 0.4698(7) 0.4562(4) 0.5399(4) 0.0279(17) Uani 1 1 d . . . . .
H00A H 0.5201 0.4301 0.5110 0.033 Uiso 1 1 calc R U . . .
H00B H 0.4730 0.4352 0.5863 0.033 Uiso 1 1 calc R U . . .
C00C C 0.9009(7) 0.5459(5) 0.6135(4) 0.0316(19) Uani 1 1 d . . . . .
H00C H 0.9795 0.5473 0.6282 0.038 Uiso 1 1 calc R U . . .
C00D C 0.7251(8) 0.6039(4) 0.5844(4) 0.0319(19) Uani 1 1 d . . . . .
H00D H 0.6832 0.6447 0.5787 0.038 Uiso 1 1 calc R U . . .
C00E C 0.3272(7) 0.7248(4) 1.0418(5) 0.0323(19) Uani 1 1 d . . . . .
H00E H 0.3682 0.7069 1.0817 0.039 Uiso 1 1 calc R U . . .
C00F C 0.3465(7) 0.9108(4) 0.8530(4) 0.0272(18) Uani 1 1 d . . . . .
C00G C 0.5466(7) 0.8294(4) 0.8878(4) 0.0288(18) Uani 1 1 d . . . . .
H00F H 0.5632 0.8641 0.9239 0.035 Uiso 1 1 calc R U . . .
H00G H 0.5732 0.7854 0.9068 0.035 Uiso 1 1 calc R U . . .
C00H C 0.3132(7) 0.9354(5) 0.7877(4) 0.0328(19) Uani 1 1 d . . . . .
H00H H 0.3110 0.9062 0.7488 0.039 Uiso 1 1 calc R U . . .
C00I C 0.7331(6) 0.4831(4) 0.5799(4) 0.0254(17) Uani 1 1 d . . . . .
H00I H 0.6963 0.4409 0.5717 0.030 Uiso 1 1 calc R U . . .
C00J C 0.3490(7) 0.9542(4) 0.9108(4) 0.0283(18) Uani 1 1 d . . . . .
H00J H 0.3712 0.9377 0.9558 0.034 Uiso 1 1 calc R U . . .
C00K C 0.4916(6) 0.5839(4) 0.4668(4) 0.0250(17) Uani 1 1 d . . . . .
C00L C 0.3487(7) 0.4531(4) 0.5076(5) 0.0300(18) Uani 1 1 d . . . . .
C00M C 0.3189(8) 1.0208(5) 0.9012(4) 0.034(2) Uani 1 1 d . . . . .
H00M H 0.3213 1.0506 0.9397 0.040 Uiso 1 1 calc R U . . .
C00N C 0.4527(7) 0.5857(4) 0.6145(4) 0.0275(17) Uani 1 1 d . . . . .
H00K H 0.4745 0.6339 0.6140 0.033 Uiso 1 1 calc R U . . .
H00L H 0.3692 0.5830 0.6048 0.033 Uiso 1 1 calc R U . . .
C00O C 0.2831(8) 1.0025(5) 0.7792(5) 0.037(2) Uani 1 1 d . . . . .
H00O H 0.2611 1.0194 0.7343 0.044 Uiso 1 1 calc R U . . .
C00P C 0.5404(7) 0.5573(5) 0.4084(4) 0.0326(19) Uani 1 1 d . . . . .
H00P H 0.5882 0.5187 0.4123 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.2110(7) 0.7155(4) 1.0324(5) 0.0325(19) Uani 1 1 d . . . . .
H00Q H 0.1723 0.6908 1.0655 0.039 Uiso 1 1 calc R U . . .
C00R C 0.3247(7) 0.7863(4) 0.9346(4) 0.0230(16) Uani 1 1 d . . . . .
C00S C 0.3666(7) 0.7763(4) 0.7903(4) 0.0294(18) Uani 1 1 d . . . . .
H00N H 0.2862 0.7824 0.7731 0.035 Uiso 1 1 calc R U . . .
H00R H 0.4150 0.7924 0.7540 0.035 Uiso 1 1 calc R U . . .
C00T C 0.6106(7) 0.8462(5) 0.8248(4) 0.0309(19) Uani 1 1 d . . . . .
C00U C 0.3895(8) 0.7012(4) 0.8036(4) 0.0323(19) Uani 1 1 d . . . . .
H00S H 0.4538 0.6962 0.8389 0.039 Uiso 1 1 calc R U . . .
H00T H 0.3217 0.6802 0.8218 0.039 Uiso 1 1 calc R U . . .
C00V C 0.3298(8) 0.4350(5) 0.4386(5) 0.038(2) Uani 1 1 d . . . . .
H00V H 0.3929 0.4252 0.4125 0.046 Uiso 1 1 calc R U . . .
C00W C 0.4845(9) 0.5565(5) 0.6864(4) 0.038(2) Uani 1 1 d . . . . .
H00U H 0.4674 0.5076 0.6858 0.046 Uiso 1 1 calc R U . . .
H00W H 0.5673 0.5618 0.6971 0.046 Uiso 1 1 calc R U . . .
C00X C 0.4207(7) 0.6400(5) 0.4599(4) 0.0323(19) Uani 1 1 d . . . . .
H00X H 0.3866 0.6574 0.4992 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.8399(8) 0.6056(5) 0.6056(4) 0.035(2) Uani 1 1 d . . . . .
H00Y H 0.8767 0.6476 0.6147 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.4175(9) 0.6654(5) 0.7379(5) 0.039(2) Uani 1 1 d . . . . .
H00Z H 0.3596 0.6778 0.7006 0.046 Uiso 1 1 calc R U . . .
H H 0.4919 0.6820 0.7243 0.046 Uiso 1 1 calc R U . . .
C010 C 0.2072(7) 0.7771(4) 0.9253(4) 0.0314(19) Uani 1 1 d . . . . .
H010 H 0.1659 0.7946 0.8853 0.038 Uiso 1 1 calc R U . . .
C011 C 0.1509(8) 0.7421(5) 0.9749(5) 0.035(2) Uani 1 1 d . . . . .
H011 H 0.0707 0.7365 0.9692 0.043 Uiso 1 1 calc R U . . .
C012 C 0.2852(7) 1.0448(5) 0.8358(5) 0.038(2) Uani 1 1 d . . . . .
H012 H 0.2633 1.0907 0.8298 0.045 Uiso 1 1 calc R U . . .
C013 C 0.6557(8) 0.7933(5) 0.7876(5) 0.040(2) Uani 1 1 d . . . . .
H013 H 0.6478 0.7480 0.8026 0.047 Uiso 1 1 calc R U . . .
C014 C 0.5171(8) 0.5886(6) 0.3451(5) 0.040(2) Uani 1 1 d . . . . .
H014 H 0.5489 0.5710 0.3052 0.049 Uiso 1 1 calc R U . . .
C015 C 0.3996(8) 0.6705(5) 0.3957(5) 0.040(2) Uani 1 1 d . . . . .
H015 H 0.3516 0.7089 0.3909 0.048 Uiso 1 1 calc R U . . .
C016 C 0.2215(9) 0.4310(6) 0.4072(6) 0.053(3) Uani 1 1 d . . . . .
H016 H 0.2104 0.4183 0.3600 0.064 Uiso 1 1 calc R U . . .
C017 C 0.6788(10) 0.9245(7) 0.7425(6) 0.060(3) Uani 1 1 d . . . . .
H017 H 0.6866 0.9695 0.7265 0.072 Uiso 1 1 calc R U . . .
C018 C 0.4490(8) 0.6445(6) 0.3392(4) 0.044(2) Uani 1 1 d . . . . .
H018 H 0.4355 0.6657 0.2954 0.052 Uiso 1 1 calc R U . . .
C019 C 0.6215(9) 0.9109(6) 0.8030(5) 0.046(2) Uani 1 1 d . . . . .
H019 H 0.5909 0.9469 0.8282 0.055 Uiso 1 1 calc R U . . .
C01A C 0.7228(10) 0.8711(7) 0.7075(6) 0.060(3) Uani 1 1 d . . . . .
H01A H 0.7617 0.8800 0.6672 0.071 Uiso 1 1 calc R U . . .
C01B C 0.2554(8) 0.4680(5) 0.5442(5) 0.045(2) Uani 1 1 d . . . . .
H01B H 0.2656 0.4812 0.5914 0.054 Uiso 1 1 calc R U . . .
C01C C 0.7126(9) 0.8073(6) 0.7282(5) 0.050(3) Uani 1 1 d . . . . .
H01C H 0.7437 0.7716 0.7029 0.061 Uiso 1 1 calc R U . . .
C01D C 0.4224(10) 0.5894(5) 0.7432(5) 0.043(2) Uani 1 1 d . . . . .
H01D H 0.3439 0.5716 0.7417 0.052 Uiso 1 1 calc R U . . .
H01E H 0.4608 0.5769 0.7886 0.052 Uiso 1 1 calc R U . . .
C01E C 0.1307(10) 0.4452(6) 0.4440(8) 0.066(4) Uani 1 1 d . . . . .
H01F H 0.0561 0.4424 0.4221 0.079 Uiso 1 1 calc R U . . .
O01F O 0.1194(14) 0.3703(11) 0.2464(7) 0.159(7) Uani 1 1 d . . . . .
H01H H 0.1280 0.3580 0.2056 0.239 Uiso 1 1 calc R U . . .
C01G C 0.1453(9) 0.4634(6) 0.5113(7) 0.063(3) Uani 1 1 d . . . . .
H01G H 0.0810 0.4731 0.5365 0.075 Uiso 1 1 calc R U . . .
C3 C 0.0269(15) 0.3337(10) 0.2726(9) 0.096(5) Uani 1 1 d . . . . .
H3A H -0.0409 0.3386 0.2406 0.145 Uiso 1 1 calc R U . . .
H3B H 0.0111 0.3517 0.3181 0.145 Uiso 1 1 calc R U . . .
H3C H 0.0471 0.2859 0.2770 0.145 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'
Br Br -0.2901 2.4595 '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'
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'
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
_geom_angle_publ_flag
Br01 Mn05 Br02 110.64(5) . . ?
Br03 Mn05 Br01 105.43(5) . . ?
Br03 Mn05 Br02 110.46(5) . . ?
Br04 Mn05 Br01 112.96(5) . . ?
Br04 Mn05 Br02 105.72(5) . . ?
Br04 Mn05 Br03 111.72(5) . . ?
C00A P006 C00B 109.4(4) . . ?
C00K P006 C00A 110.6(4) . . ?
C00K P006 C00B 108.8(4) . . ?
C00K P006 C00N 110.2(4) . . ?
C00N P006 C00A 107.4(4) . . ?
C00N P006 C00B 110.4(4) . . ?
C00F P007 C00G 107.1(4) . . ?
C00R P007 C00F 111.2(4) . . ?
C00R P007 C00G 110.7(4) . . ?
C00R P007 C00S 107.6(4) . . ?
C00S P007 C00F 110.9(4) . . ?
C00S P007 C00G 109.4(4) . . ?
C00E C008 H008 119.9 . . ?
C00R C008 H008 119.9 . . ?
C00R C008 C00E 120.3(8) . . ?
C00C C009 H009 120.3 . . ?
C00C C009 C00I 119.4(8) . . ?
C00I C009 H009 120.3 . . ?
C00D C00A P006 118.0(6) . . ?
C00I C00A P006 122.4(6) . . ?
C00I C00A C00D 119.5(7) . . ?
P006 C00B H00A 109.3 . . ?
P006 C00B H00B 109.3 . . ?
H00A C00B H00B 108.0 . . ?
C00L C00B P006 111.6(6) . . ?
C00L C00B H00A 109.3 . . ?
C00L C00B H00B 109.3 . . ?
C009 C00C H00C 119.8 . . ?
C009 C00C C00Y 120.5(8) . . ?
C00Y C00C H00C 119.8 . . ?
C00A C00D H00D 120.1 . . ?
C00Y C00D C00A 119.7(8) . . ?
C00Y C00D H00D 120.1 . . ?
C008 C00E H00E 120.0 . . ?
C00Q C00E C008 120.0(8) . . ?
C00Q C00E H00E 120.0 . . ?
C00H C00F P007 122.1(6) . . ?
C00H C00F C00J 119.9(8) . . ?
C00J C00F P007 117.9(6) . . ?
P007 C00G H00F 109.3 . . ?
P007 C00G H00G 109.3 . . ?
H00F C00G H00G 108.0 . . ?
C00T C00G P007 111.6(6) . . ?
C00T C00G H00F 109.3 . . ?
C00T C00G H00G 109.3 . . ?
C00F C00H H00H 119.9 . . ?
C00O C00H C00F 120.1(8) . . ?
C00O C00H H00H 119.9 . . ?
C009 C00I H00I 119.6 . . ?
C00A C00I C009 120.9(8) . . ?
C00A C00I H00I 119.6 . . ?
C00F C00J H00J 120.4 . . ?
C00M C00J C00F 119.1(7) . . ?
C00M C00J H00J 120.4 . . ?
C00P C00K P006 118.0(6) . . ?
C00X C00K P006 122.0(6) . . ?
C00X C00K C00P 120.0(8) . . ?
C00V C00L C00B 119.2(8) . . ?
C01B C00L C00B 122.7(8) . . ?
C01B C00L C00V 118.1(8) . . ?
C00J C00M H00M 119.7 . . ?
C00J C00M C012 120.5(8) . . ?
C012 C00M H00M 119.7 . . ?
P006 C00N H00K 109.1 . . ?
P006 C00N H00L 109.1 . . ?
H00K C00N H00L 107.8 . . ?
C00W C00N P006 112.5(6) . . ?
C00W C00N H00K 109.1 . . ?
C00W C00N H00L 109.1 . . ?
C00H C00O H00O 120.0 . . ?
C012 C00O C00H 120.0(8) . . ?
C012 C00O H00O 120.0 . . ?
C00K C00P H00P 120.7 . . ?
C014 C00P C00K 118.6(8) . . ?
C014 C00P H00P 120.7 . . ?
C00E C00Q H00Q 119.9 . . ?
C011 C00Q C00E 120.2(8) . . ?
C011 C00Q H00Q 119.9 . . ?
C008 C00R P007 122.2(6) . . ?
C008 C00R C010 119.6(7) . . ?
C010 C00R P007 118.0(6) . . ?
P007 C00S H00N 109.2 . . ?
P007 C00S H00R 109.2 . . ?
H00N C00S H00R 107.9 . . ?
C00U C00S P007 112.0(6) . . ?
C00U C00S H00N 109.2 . . ?
C00U C00S H00R 109.2 . . ?
C013 C00T C00G 118.6(8) . . ?
C019 C00T C00G 121.4(8) . . ?
C019 C00T C013 120.0(9) . . ?
C00S C00U H00S 109.4 . . ?
C00S C00U H00T 109.4 . . ?
H00S C00U H00T 108.0 . . ?
C00Z C00U C00S 111.2(7) . . ?
C00Z C00U H00S 109.4 . . ?
C00Z C00U H00T 109.4 . . ?
C00L C00V H00V 119.3 . . ?
C016 C00V C00L 121.3(9) . . ?
C016 C00V H00V 119.3 . . ?
C00N C00W H00U 108.9 . . ?
C00N C00W H00W 108.9 . . ?
H00U C00W H00W 107.7 . . ?
C01D C00W C00N 113.5(7) . . ?
C01D C00W H00U 108.9 . . ?
C01D C00W H00W 108.9 . . ?
C00K C00X H00X 120.0 . . ?
C015 C00X C00K 120.0(8) . . ?
C015 C00X H00X 120.0 . . ?
C00C C00Y H00Y 120.0 . . ?
C00D C00Y C00C 120.0(8) . . ?
C00D C00Y H00Y 120.0 . . ?
C00U C00Z H00Z 108.5 . . ?
C00U C00Z H 108.5 . . ?
H00Z C00Z H 107.5 . . ?
C01D C00Z C00U 114.9(8) . . ?
C01D C00Z H00Z 108.5 . . ?
C01D C00Z H 108.5 . . ?
C00R C010 H010 120.2 . . ?
C011 C010 C00R 119.6(8) . . ?
C011 C010 H010 120.2 . . ?
C00Q C011 C010 120.3(8) . . ?
C00Q C011 H011 119.9 . . ?
C010 C011 H011 119.9 . . ?
C00M C012 H012 119.8 . . ?
C00O C012 C00M 120.4(8) . . ?
C00O C012 H012 119.8 . . ?
C00T C013 H013 120.1 . . ?
C00T C013 C01C 119.8(10) . . ?
C01C C013 H013 120.1 . . ?
C00P C014 H014 119.5 . . ?
C018 C014 C00P 121.0(8) . . ?
C018 C014 H014 119.5 . . ?
C00X C015 H015 120.3 . . ?
C018 C015 C00X 119.4(9) . . ?
C018 C015 H015 120.3 . . ?
C00V C016 H016 120.0 . . ?
C01E C016 C00V 119.9(11) . . ?
C01E C016 H016 120.0 . . ?
C019 C017 H017 120.7 . . ?
C01A C017 H017 120.7 . . ?
C01A C017 C019 118.6(11) . . ?
C014 C018 C015 121.0(8) . . ?
C014 C018 H018 119.5 . . ?
C015 C018 H018 119.5 . . ?
C00T C019 C017 119.8(10) . . ?
C00T C019 H019 120.1 . . ?
C017 C019 H019 120.1 . . ?
C017 C01A H01A 118.9 . . ?
C01C C01A C017 122.2(10) . . ?
C01C C01A H01A 118.9 . . ?
C00L C01B H01B 120.1 . . ?
C00L C01B C01G 119.8(10) . . ?
C01G C01B H01B 120.1 . . ?
C013 C01C H01C 120.2 . . ?
C01A C01C C013 119.6(11) . . ?
C01A C01C H01C 120.2 . . ?
C00W C01D H01D 108.9 . . ?
C00W C01D H01E 108.9 . . ?
C00Z C01D C00W 113.6(8) . . ?
C00Z C01D H01D 108.9 . . ?
C00Z C01D H01E 108.9 . . ?
H01D C01D H01E 107.7 . . ?
C016 C01E H01F 119.7 . . ?
C01G C01E C016 120.7(11) . . ?
C01G C01E H01F 119.7 . . ?
C3 O01F H01H 109.5 . . ?
C01B C01G H01G 119.9 . . ?
C01E C01G C01B 120.2(10) . . ?
C01E C01G H01G 119.9 . . ?
O01F C3 H3A 109.5 . . ?
O01F C3 H3B 109.5 . . ?
O01F C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Mn05 2.5241(14) . ?
Br02 Mn05 2.5302(14) . ?
Br03 Mn05 2.5171(15) . ?
Br04 Mn05 2.4910(15) . ?
P006 C00A 1.803(8) . ?
P006 C00B 1.811(8) . ?
P006 C00K 1.781(8) . ?
P006 C00N 1.793(8) . ?
P007 C00F 1.793(9) . ?
P007 C00G 1.810(8) . ?
P007 C00R 1.784(8) . ?
P007 C00S 1.785(8) . ?
C008 H008 0.9500 . ?
C008 C00E 1.389(12) . ?
C008 C00R 1.386(11) . ?
C009 H009 0.9500 . ?
C009 C00C 1.380(12) . ?
C009 C00I 1.387(12) . ?
C00A C00D 1.396(11) . ?
C00A C00I 1.379(11) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00L 1.519(12) . ?
C00C H00C 0.9500 . ?
C00C C00Y 1.387(13) . ?
C00D H00D 0.9500 . ?
C00D C00Y 1.387(13) . ?
C00E H00E 0.9500 . ?
C00E C00Q 1.382(13) . ?
C00F C00H 1.385(11) . ?
C00F C00J 1.411(11) . ?
C00G H00F 0.9900 . ?
C00G H00G 0.9900 . ?
C00G C00T 1.517(11) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.382(13) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00M 1.377(12) . ?
C00K C00P 1.408(11) . ?
C00K C00X 1.392(12) . ?
C00L C00V 1.386(13) . ?
C00L C01B 1.382(12) . ?
C00M H00M 0.9500 . ?
C00M C012 1.385(12) . ?
C00N H00K 0.9900 . ?
C00N H00L 0.9900 . ?
C00N C00W 1.531(11) . ?
C00O H00O 0.9500 . ?
C00O C012 1.380(13) . ?
C00P H00P 0.9500 . ?
C00P C014 1.383(13) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.380(12) . ?
C00R C010 1.397(12) . ?
C00S H00N 0.9900 . ?
C00S H00R 0.9900 . ?
C00S C00U 1.531(12) . ?
C00T C013 1.399(13) . ?
C00T C019 1.360(14) . ?
C00U H00S 0.9900 . ?
C00U H00T 0.9900 . ?
C00U C00Z 1.513(12) . ?
C00V H00V 0.9500 . ?
C00V C016 1.377(14) . ?
C00W H00U 0.9900 . ?
C00W H00W 0.9900 . ?
C00W C01D 1.513(12) . ?
C00X H00X 0.9500 . ?
C00X C015 1.390(12) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9900 . ?
C00Z H 0.9900 . ?
C00Z C01D 1.511(13) . ?
C010 H010 0.9500 . ?
C010 C011 1.392(12) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C01C 1.400(14) . ?
C014 H014 0.9500 . ?
C014 C018 1.370(15) . ?
C015 H015 0.9500 . ?
C015 C018 1.376(14) . ?
C016 H016 0.9500 . ?
C016 C01E 1.357(17) . ?
C017 H017 0.9500 . ?
C017 C019 1.420(15) . ?
C017 C01A 1.379(18) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01C 1.336(17) . ?
C01B H01B 0.9500 . ?
C01B C01G 1.408(15) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9900 . ?
C01D H01E 0.9900 . ?
C01E H01F 0.9500 . ?
C01E C01G 1.352(18) . ?
O01F H01H 0.8400 . ?
O01F C3 1.43(2) . ?
C01G H01G 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P006 C00A C00D C00Y 177.5(7) . . . . ?
P006 C00A C00I C009 -178.3(6) . . . . ?
P006 C00B C00L C00V 102.3(8) . . . . ?
P006 C00B C00L C01B -77.4(9) . . . . ?
P006 C00K C00P C014 179.1(7) . . . . ?
P006 C00K C00X C015 -179.4(7) . . . . ?
P006 C00N C00W C01D -176.4(7) . . . . ?
P007 C00F C00H C00O -176.1(7) . . . . ?
P007 C00F C00J C00M 176.1(6) . . . . ?
P007 C00G C00T C013 -95.9(8) . . . . ?
P007 C00G C00T C019 82.0(10) . . . . ?
P007 C00R C010 C011 175.2(6) . . . . ?
P007 C00S C00U C00Z -154.4(7) . . . . ?
C008 C00E C00Q C011 -0.8(13) . . . . ?
C008 C00R C010 C011 0.5(12) . . . . ?
C009 C00C C00Y C00D 0.3(13) . . . . ?
C00A P006 C00B C00L -169.9(6) . . . . ?
C00A P006 C00K C00P 60.2(7) . . . . ?
C00A P006 C00K C00X -121.5(7) . . . . ?
C00A P006 C00N C00W -53.6(7) . . . . ?
C00A C00D C00Y C00C 0.4(13) . . . . ?
C00B P006 C00A C00D -176.0(6) . . . . ?
C00B P006 C00A C00I 1.7(8) . . . . ?
C00B P006 C00K C00P -60.0(7) . . . . ?
C00B P006 C00K C00X 118.2(7) . . . . ?
C00B P006 C00N C00W 65.6(7) . . . . ?
C00B C00L C00V C016 179.5(9) . . . . ?
C00B C00L C01B C01G -179.3(9) . . . . ?
C00C C009 C00I C00A 1.5(12) . . . . ?
C00D C00A C00I C009 -0.8(12) . . . . ?
C00E C008 C00R P007 -174.5(7) . . . . ?
C00E C008 C00R C010 0.1(12) . . . . ?
C00E C00Q C011 C010 1.4(13) . . . . ?
C00F P007 C00G C00T -72.9(7) . . . . ?
C00F P007 C00R C008 -121.8(7) . . . . ?
C00F P007 C00R C010 63.5(7) . . . . ?
C00F P007 C00S C00U -171.0(6) . . . . ?
C00F C00H C00O C012 -0.7(14) . . . . ?
C00F C00J C00M C012 0.8(13) . . . . ?
C00G P007 C00F C00H 107.8(7) . . . . ?
C00G P007 C00F C00J -68.7(7) . . . . ?
C00G P007 C00R C008 -2.9(8) . . . . ?
C00G P007 C00R C010 -177.6(6) . . . . ?
C00G P007 C00S C00U 71.1(7) . . . . ?
C00G C00T C013 C01C 178.3(8) . . . . ?
C00G C00T C019 C017 -177.9(9) . . . . ?
C00H C00F C00J C00M -0.5(12) . . . . ?
C00H C00O C012 C00M 1.0(14) . . . . ?
C00I C009 C00C C00Y -1.2(13) . . . . ?
C00I C00A C00D C00Y -0.2(12) . . . . ?
C00J C00F C00H C00O 0.4(12) . . . . ?
C00J C00M C012 C00O -1.1(13) . . . . ?
C00K P006 C00A C00D 64.2(7) . . . . ?
C00K P006 C00A C00I -118.2(7) . . . . ?
C00K P006 C00B C00L -49.0(7) . . . . ?
C00K P006 C00N C00W -174.2(6) . . . . ?
C00K C00P C014 C018 0.5(14) . . . . ?
C00K C00X C015 C018 0.4(14) . . . . ?
C00L C00V C016 C01E 0.3(17) . . . . ?
C00L C01B C01G C01E -0.7(17) . . . . ?
C00N P006 C00A C00D -56.0(7) . . . . ?
C00N P006 C00A C00I 121.6(7) . . . . ?
C00N P006 C00B C00L 72.0(7) . . . . ?
C00N P006 C00K C00P 178.8(6) . . . . ?
C00N P006 C00K C00X -3.0(8) . . . . ?
C00N C00W C01D C00Z -44.0(12) . . . . ?
C00P C00K C00X C015 -1.2(13) . . . . ?
C00P C014 C018 C015 -1.4(15) . . . . ?
C00R P007 C00F C00H -131.2(7) . . . . ?
C00R P007 C00F C00J 52.3(7) . . . . ?
C00R P007 C00G C00T 165.8(6) . . . . ?
C00R P007 C00S C00U -49.2(7) . . . . ?
C00R C008 C00E C00Q 0.1(13) . . . . ?
C00R C010 C011 C00Q -1.2(13) . . . . ?
C00S P007 C00F C00H -11.5(8) . . . . ?
C00S P007 C00F C00J 172.0(6) . . . . ?
C00S P007 C00G C00T 47.4(7) . . . . ?
C00S P007 C00R C008 116.6(7) . . . . ?
C00S P007 C00R C010 -58.1(7) . . . . ?
C00S C00U C00Z C01D -170.4(8) . . . . ?
C00T C013 C01C C01A -0.3(15) . . . . ?
C00U C00Z C01D C00W -162.2(8) . . . . ?
C00V C00L C01B C01G 1.0(14) . . . . ?
C00V C016 C01E C01G 0.0(19) . . . . ?
C00X C00K C00P C014 0.8(12) . . . . ?
C00X C015 C018 C014 0.9(15) . . . . ?
C013 C00T C019 C017 0.0(14) . . . . ?
C016 C01E C01G C01B 0(2) . . . . ?
C017 C01A C01C C013 -0.1(18) . . . . ?
C019 C00T C013 C01C 0.4(14) . . . . ?
C019 C017 C01A C01C 0.5(18) . . . . ?
C01A C017 C019 C00T -0.4(16) . . . . ?
C01B C00L C00V C016 -0.8(14) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.490(12)
2 0.510(12)
