#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:39:00 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703877.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_7703877
loop_
_publ_author_name
'Gao, Wanru'
'Leng, Meiying'
'Hu, Zhixiang'
'Li, Junze'
'Li, Dehui'
'Liu, Huan'
'Gao, Liang'
'Niu, Guangda'
'Tang, Jiang'
_publ_section_title
;
 Reversible luminescent humidity chromism of organic-inorganic hybrid
 PEA₂MnBr₄ single crystals.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5662
_journal_page_last               5668
_journal_paper_doi               10.1039/d0dt00514b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Br4 Mn, C8 H12 N, C8 H10 N'
_chemical_formula_sum            'C16 H22 Br4 Mn N2'
_chemical_formula_weight         616.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-02-04 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.291(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7863(1)
_cell_length_b                   25.6928(1)
_cell_length_c                   11.0626(1)
_cell_measurement_reflns_used    25927
_cell_measurement_temperature    273.00(10)
_cell_measurement_theta_max      73.3910
_cell_measurement_theta_min      3.4310
_cell_volume                     2212.53(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      273.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  83.00   0.50    0.50    --    0.00  57.00 -90.00  126
  2  ω    -12.00  14.00   0.50    0.50    --    0.00 -57.00 -30.00   52
  3  ω    -17.00  88.00   0.50    0.50    --    0.00  38.00-150.00  210
  4  ω     46.00  84.00   0.50    0.50    --    0.00  38.00 -30.00   76
  5  ω      4.00  30.00   0.50    0.50    --    0.00  38.00   0.00   52
  6  ω    -22.00  10.00   0.50    0.50    --    0.00  57.00 -90.00   64
  7  ω    -87.00 -37.00   0.50    0.50    --    0.00 -57.00 -30.00  100
  8  ω    -28.00  31.00   0.50    0.50    --    0.00 -82.00-150.00  118
  9  ω    -22.00  26.00   0.50    0.50    --    0.00  57.00  30.00   96
 10  ω    -11.00  37.00   0.50    0.50    --    0.00  38.00 -30.00   96
 11  ω     45.00  86.00   0.50    0.50    --    0.00  57.00  30.00   82
 12  ω     -6.00  31.00   0.50    0.50    --    0.00 -82.00 150.00   74
 13  ω     54.00  82.00   0.50    0.50    --    0.00  38.00   0.00   56
 14  ω     72.00 134.00   0.50    0.50    --   94.60  55.00  -9.01  124
 15  ω     70.00 183.00   0.50    0.50    --   94.60  65.00 -82.94  226
 16  ω    116.00 142.00   0.50    0.50    --   94.60  53.00 137.93   52
 17  ω    130.00 156.00   0.50    0.50    --   94.60  69.00 -56.87   52
 18  ω     68.00 119.00   0.50    0.50    --   94.60  69.00 -56.87  102
 19  ω     73.00  99.00   0.50    0.50    --   94.60  53.00 137.93   52
 20  ω     71.00 110.00   0.50    0.50    --   94.60  60.00 103.49   78
 21  ω     70.00  97.00   0.50    0.50    --   94.60  65.00 154.13   54
 22  ω     72.00 100.00   0.50    0.50    --   94.60  61.00  19.45   56
 23  ω    147.00 173.00   0.50    0.50    --   94.60  65.00 154.13   52
 24  ω     67.00  92.00   0.50    0.50    --   94.60  72.00  -8.53   50
 25  ω    110.00 184.00   0.50    0.50    --   94.60  72.00  -8.53  148
 26  ω     67.00 107.00   0.50    0.50    --   94.60  71.00  72.98   80
 27  ω    152.00 178.00   0.50    0.50    --   94.60  71.00  72.98   52
 28  ω     68.00 112.00   0.50    0.50    --   94.60  69.00-170.38   88
 29  ω    122.00 183.00   0.50    0.50    --   94.60  74.00 166.16  122
 30  ω     30.00 115.00   0.50    0.50    --   94.60 -82.00  90.00  170
 31  ω     66.00  93.00   0.50    0.50    --   94.60  74.00 166.16   54
 32  ω     74.00 100.00   0.50    0.50    --   94.60  59.00-166.05   52
 33  ω     72.00 184.00   0.50    0.50    --   94.60  57.00 118.54  224
 34  ω     73.00  99.00   0.50    0.50    --   94.60  61.00  30.00   52
 35  ω     66.00  91.00   0.50    0.50    --   94.60  75.00 -81.24   50
 36  ω     57.00 124.00   0.50    0.50    --   94.60 -82.00  30.00  134
 37  ω    136.00 162.00   0.50    0.50    --   94.60  61.00-150.00   52
 38  ω      6.00 118.00   0.50    0.50    --   94.60 -61.00  90.00  224
 39  ω     71.00  97.00   0.50    0.50    --   94.60  61.00 -30.00   52
 40  ω    105.00 156.00   0.50    0.50    --   94.60  61.00 -30.00  102
 41  ω     71.00  96.00   0.50    0.50    --   94.60  61.00-120.00   50
 42  ω     75.00 115.00   0.50    0.50    --   94.60  45.00  60.00   80
 43  ω    118.00 154.00   0.50    0.50    --   94.60  45.00  60.00   72
 44  ω     75.00 157.00   0.50    0.50    --   94.60  45.00-120.00  164
 45  ω     71.00  97.00   0.50    0.50    --   94.60  61.00   0.00   52
 46  ω     16.00  41.00   0.50    0.50    --   94.60 -61.00 -30.00   50
 47  ω     49.00 105.00   0.50    0.50    --   94.60 -61.00 -30.00  112
 48  ω     31.00  57.00   0.50    0.50    --   94.60 -82.00-120.00   52
 49  ω     85.00 121.00   0.50    0.50    --   94.60 -82.00-120.00   72
 50  ω     71.00 100.00   0.50    0.50    --   94.60  61.00 -90.00   58
 51  ω     73.00  99.00   0.50    0.50    --   94.60  58.00 176.17   52
 52  ω     71.00 176.00   0.50    0.50    --   94.60  59.00-101.27  210
 53  ω     73.00  98.00   0.50    0.50    --   94.60  61.00-150.00   50
 54  ω     74.00 100.00   0.50    0.50    --   94.60  61.00  60.00   52
 55  ω     71.00  97.00   0.50    0.50    --   94.60  61.00 150.00   52
 56  ω    100.00 184.00   0.50    0.50    --   94.60  74.00  58.97  168
 57  ω     11.00 125.00   0.50    0.50    --   94.60 -82.00-150.00  228
 58  ω     66.00  92.00   0.50    0.50    --   94.60  74.00  58.97   52
 59  ω     72.00 184.00   0.50    0.50    --   94.60  57.00 144.69  224
 60  ω    123.00 149.00   0.50    0.50    --   94.60  60.00 103.49   52
 61  ω    152.00 177.00   0.50    0.50    --   94.60  62.00  52.93   50
 62  ω     11.00  86.00   0.50    0.50    --   94.60 -82.00 -90.00  150
 63  ω     99.00 126.00   0.50    0.50    --   94.60 -82.00 -90.00   54
 64  ω     71.00  97.00   0.50    0.50    --   94.60  62.00  52.93   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0364272000
_diffrn_orient_matrix_UB_12      0.0472709000
_diffrn_orient_matrix_UB_13      -0.0811813000
_diffrn_orient_matrix_UB_21      -0.0547810000
_diffrn_orient_matrix_UB_22      -0.0318620000
_diffrn_orient_matrix_UB_23      -0.1123454000
_diffrn_orient_matrix_UB_31      -0.1866527000
_diffrn_orient_matrix_UB_32      0.0185863000
_diffrn_orient_matrix_UB_33      0.0138221000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51582
_diffrn_reflns_theta_full        73.8991
_diffrn_reflns_theta_max         73.90
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    1.8519
_exptl_crystal_description       block
_exptl_crystal_F_000             1176.7656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.4390
_refine_diff_density_min         -1.3202
_refine_diff_density_rms         0.1125
_refine_ls_d_res_high            0.8024
_refine_ls_d_res_low             12.8464
_refine_ls_goodness_of_fit_ref   1.0236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0236
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.0202
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+5.3605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4141
_reflns_number_total             4462
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt00514b13.cif
_cod_data_source_block           20190619_pmb13_1_273_00
_cod_depositor_comments          'Adding full bibliography for 7703877.cif.'
_cod_database_code               7703877
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.74
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00g,H00h), C00H(H00i,H00j)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00B(H00d), C00C(H00e), C00D(H00f), C00E(H00n),
 C00I(H00o), C00J(H00p), C00K(H00q), C00L(H00r), C00M(H00s), C00N(H00t)
2.c Idealised Me refined as rotating group:
 N006(H00a,H00b,H00c), N00A(H00k,H00l,H00m)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.473
_oxdiff_exptl_absorpt_empirical_full_min 0.625
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Br01 Br 0.48637(7) 0.44934(2) 0.34405(6) 0.07026(18) Uani 1.000000 .
Br02 Br 0.99835(7) 0.43819(2) 0.33533(6) 0.07179(19) Uani 1.000000 .
Br03 Br 0.78633(10) 0.57106(2) 0.23088(5) 0.0740(2) Uani 1.000000 .
Br04 Br 0.72104(10) 0.44519(2) 0.01335(6) 0.0770(2) Uani 1.000000 .
Mn05 Mn 0.74209(9) 0.47560(3) 0.22649(7) 0.05017(19) Uani 1.000000 .
N006 N 0.7475(7) 0.57447(16) -0.0767(4) 0.0705(12) Uani 1.000000 .
H00a H 0.819(4) 0.5680(2) -0.136(2) 0.0846(15) Uiso 1.000000 GR
H00b H 0.795(5) 0.5638(3) -0.0069(13) 0.0846(15) Uiso 1.000000 GR
H00c H 0.6492(9) 0.55752(19) -0.090(4) 0.0846(15) Uiso 1.000000 GR
C007 C 0.8433(5) 0.71897(16) -0.0360(4) 0.0445(9) Uani 1.000000 .
C008 C 0.7573(6) 0.74751(17) -0.1255(4) 0.0491(9) Uani 1.000000 .
H008 H 0.7151(6) 0.73061(17) -0.1943(4) 0.0589(11) Uiso 1.000000 R
C009 C 0.7339(6) 0.80046(18) -0.1138(4) 0.0546(10) Uani 1.000000 .
H009 H 0.6757(6) 0.81899(18) -0.1742(4) 0.0655(13) Uiso 1.000000 R
N00A N 0.7773(8) 0.44270(18) 0.6087(5) 0.0805(14) Uani 1.000000 .
H00k H 0.807(5) 0.4389(6) 0.5319(13) 0.0966(17) Uiso 1.000000 GR
H00l H 0.704(2) 0.4690(4) 0.614(4) 0.0966(17) Uiso 1.000000 GR
H00m H 0.871(3) 0.4494(10) 0.654(3) 0.0966(17) Uiso 1.000000 GR
C00B C 0.9039(6) 0.74502(19) 0.0653(4) 0.0542(10) Uani 1.000000 .
H00d H 0.9609(6) 0.72667(19) 0.1266(4) 0.0650(13) Uiso 1.000000 R
C00C C 0.8808(7) 0.7980(2) 0.0766(4) 0.0600(12) Uani 1.000000 .
H00e H 0.9226(7) 0.8151(2) 0.1453(4) 0.0720(14) Uiso 1.000000 R
C00D C 0.7966(6) 0.82571(18) -0.0130(5) 0.0572(11) Uani 1.000000 .
H00f H 0.7821(6) 0.86148(18) -0.0052(5) 0.0687(13) Uiso 1.000000 R
C00E C 0.7617(6) 0.2601(3) 0.6702(5) 0.0672(14) Uani 1.000000 .
H00n H 0.8208(6) 0.2619(3) 0.5982(5) 0.0806(17) Uiso 1.000000 R
C00F C 0.7281(6) 0.3047(2) 0.7325(5) 0.0629(12) Uani 1.000000 .
C00G C 0.8759(6) 0.66150(19) -0.0510(5) 0.0596(11) Uani 1.000000 .
H00g H 0.9496(6) 0.65612(19) -0.1194(5) 0.0716(14) Uiso 1.000000 R
H00h H 0.9355(6) 0.64837(19) 0.0207(5) 0.0716(14) Uiso 1.000000 R
C00H C 0.7129(7) 0.63163(19) -0.0706(6) 0.0685(14) Uani 1.000000 .
H00i H 0.6570(7) 0.64292(19) -0.1453(6) 0.0822(17) Uiso 1.000000 R
H00j H 0.6358(7) 0.63870(19) -0.0049(6) 0.0822(17) Uiso 1.000000 R
C00I C 0.5832(7) 0.2543(3) 0.8774(5) 0.0780(17) Uani 1.000000 .
H00o H 0.5209(7) 0.2526(3) 0.9481(5) 0.094(2) Uiso 1.000000 R
C00J C 0.6375(7) 0.3012(3) 0.8369(5) 0.0708(14) Uani 1.000000 .
H00p H 0.6130(7) 0.3312(3) 0.8803(5) 0.0850(17) Uiso 1.000000 R
C00K C 0.6181(8) 0.2104(3) 0.8168(6) 0.0803(18) Uani 1.000000 .
H00q H 0.5804(8) 0.1784(3) 0.8456(6) 0.096(2) Uiso 1.000000 R
C00L C 0.7093(8) 0.2127(3) 0.7126(6) 0.0808(18) Uani 1.000000 .
H00r H 0.7355(8) 0.1824(3) 0.6709(6) 0.097(2) Uiso 1.000000 R
C00M C 0.6951(9) 0.3938(3) 0.6516(9) 0.110(3) Uani 1.000000 .
H00s H 0.5764(9) 0.3901(3) 0.6539(9) 0.131(3) Uiso 1.000000 R
C00N C 0.8018(11) 0.3557(3) 0.6863(11) 0.142(4) Uani 1.000000 .
H00t H 0.9200(11) 0.3602(3) 0.6824(11) 0.170(5) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn -0.54371 2.83629 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Br02 Mn05 Br01 106.41(4) . . ?
Br03 Mn05 Br01 111.70(3) . . ?
Br03 Mn05 Br02 105.20(3) . . ?
Br04 Mn05 Br01 111.90(3) . . ?
Br04 Mn05 Br02 111.77(4) . . ?
Br04 Mn05 Br03 109.64(3) . . ?
H00b N006 H00a 109.5 . . ?
H00c N006 H00a 109.5 . . ?
H00c N006 H00b 109.5 . . ?
C00H N006 H00a 109.5 . . ?
C00H N006 H00b 109.5 . . ?
C00H N006 H00c 109.5 . . ?
C00B C007 C008 118.2(4) . . ?
C00G C007 C008 121.1(4) . . ?
C00G C007 C00B 120.6(4) . . ?
H008 C008 C007 119.5(3) . . ?
C009 C008 C007 121.0(4) . . ?
C009 C008 H008 119.5(3) . . ?
H009 C009 C008 120.1(3) . . ?
C00D C009 C008 119.9(4) . . ?
C00D C009 H009 120.1(3) . . ?
H00l N00A H00k 109.5 . . ?
H00m N00A H00k 109.5 . . ?
H00m N00A H00l 109.5 . . ?
C00M N00A H00k 109.5 . . ?
C00M N00A H00l 109.5 . . ?
C00M N00A H00m 109.5 . . ?
H00d C00B C007 119.7(3) . . ?
C00C C00B C007 120.6(4) . . ?
C00C C00B H00d 119.7(3) . . ?
H00e C00C C00B 119.8(3) . . ?
C00D C00C C00B 120.5(4) . . ?
C00D C00C H00e 119.8(3) . . ?
C00C C00D C009 119.8(4) . . ?
H00f C00D C009 120.1(3) . . ?
H00f C00D C00C 120.1(3) . . ?
C00F C00E H00n 119.6(3) . . ?
C00L C00E H00n 119.6(4) . . ?
C00L C00E C00F 120.8(5) . . ?
C00J C00F C00E 118.6(5) . . ?
C00N C00F C00E 118.3(6) . . ?
C00N C00F C00J 123.0(7) . . ?
H00g C00G C007 109.2(3) . . ?
H00h C00G C007 109.2(3) . . ?
H00h C00G H00g 107.9 . . ?
C00H C00G C007 112.0(4) . . ?
C00H C00G H00g 109.2(3) . . ?
C00H C00G H00h 109.2(3) . . ?
C00G C00H N006 111.0(5) . . ?
H00i C00H N006 109.4(3) . . ?
H00i C00H C00G 109.4(3) . . ?
H00j C00H N006 109.4(3) . . ?
H00j C00H C00G 109.4(3) . . ?
H00j C00H H00i 108.0 . . ?
C00J C00I H00o 119.6(4) . . ?
C00K C00I H00o 119.6(4) . . ?
C00K C00I C00J 120.9(5) . . ?
C00I C00J C00F 120.5(6) . . ?
H00p C00J C00F 119.8(4) . . ?
H00p C00J C00I 119.8(4) . . ?
H00q C00K C00I 120.1(4) . . ?
C00L C00K C00I 119.8(6) . . ?
C00L C00K H00q 120.1(4) . . ?
C00K C00L C00E 119.4(6) . . ?
H00r C00L C00E 120.3(4) . . ?
H00r C00L C00K 120.3(4) . . ?
H00s C00M N00A 121.9(4) . . ?
C00N C00M N00A 116.1(7) . . ?
C00N C00M H00s 121.9(5) . . ?
C00M C00N C00F 119.4(7) . . ?
H00t C00N C00F 120.3(4) . . ?
H00t C00N C00M 120.3(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 2.4956(9) . ?
Br02 Mn05 2.4994(9) . ?
Br03 Mn05 2.4768(9) . ?
Br04 Mn05 2.4859(10) . ?
N006 H00a 0.8900 . ?
N006 H00b 0.8900 . ?
N006 H00c 0.8900 . ?
N006 C00H 1.495(6) . ?
C007 C008 1.392(6) . ?
C007 C00B 1.379(6) . ?
C007 C00G 1.508(6) . ?
C008 H008 0.9300 . ?
C008 C009 1.379(6) . ?
C009 H009 0.9300 . ?
C009 C00D 1.371(7) . ?
N00A H00k 0.8900 . ?
N00A H00l 0.8900 . ?
N00A H00m 0.8900 . ?
N00A C00M 1.492(8) . ?
C00B H00d 0.9300 . ?
C00B C00C 1.380(7) . ?
C00C H00e 0.9300 . ?
C00C C00D 1.374(7) . ?
C00D H00f 0.9300 . ?
C00E H00n 0.9300 . ?
C00E C00F 1.367(8) . ?
C00E C00L 1.370(9) . ?
C00F C00J 1.369(8) . ?
C00F C00N 1.523(9) . ?
C00G H00g 0.9700 . ?
C00G H00h 0.9700 . ?
C00G C00H 1.495(7) . ?
C00H H00i 0.9700 . ?
C00H H00j 0.9700 . ?
C00I H00o 0.9300 . ?
C00I C00J 1.356(9) . ?
C00I C00K 1.345(9) . ?
C00J H00p 0.9300 . ?
C00K H00q 0.9300 . ?
C00K C00L 1.369(10) . ?
C00L H00r 0.9300 . ?
C00M H00s 0.9300 . ?
C00M C00N 1.335(10) . ?
C00N H00t 0.9300 . ?
