#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:52:50 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569675.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_1569675
loop_
_publ_author_name
'Young, Rosemary J.'
'Huxley, Michael T.'
'Wu, Lingjun'
'Hart, Jack'
'O'Shea, James'
'Doonan, Christian J.'
'Champness, Neil R.'
'Sumby, Christopher J.'
_publ_section_title
;
 Studying manganese carbonyl photochemistry in a permanently porous
 metal-organic framework.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              9409
_journal_page_last               9417
_journal_paper_doi               10.1039/d3sc03553k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C39.55 H35.8 Br0.25 Mn1.85 N6 O7, 0.1(Br), C4 H8 O'
_chemical_formula_sum            'C43.5 H43.8 Br0.35 Mn1.85 N6 O7.95'
_chemical_formula_weight         907.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2022-10-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.344(3)
_cell_length_b                   32.785(7)
_cell_length_c                   12.996(3)
_cell_measurement_reflns_used    88484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.684
_cell_measurement_theta_min      1.242
_cell_volume                     5247(2)
_computing_cell_refinement       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            88484
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         31.684
_diffrn_reflns_theta_min         1.242
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       plate
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         14436
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1136
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3302
_refine_ls_wR_factor_ref         0.3554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8939
_reflns_number_total             14436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03553k2.cif
_cod_data_source_block           mnbr_e1_thf_30m270k
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569673--1569679.cif.
;
_cod_original_cell_volume        5247.1(18)
_cod_original_formula_sum        'C43.50 H43.80 Br0.35 Mn1.85 N6 O7.95'
_cod_database_code               1569675
_shelx_shelxl_version_number     2018/3
_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   0.992
_shelx_estimated_absorpt_t_min   0.875
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_olex2_refinement_description
;
1. 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 C(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 Mn3-C110
 1.84 with sigma of 0.02
 C110-O111
 1.12 with sigma of 0.02
 Mn3-C112
 1.84 with sigma of 0.02
 Mn3-Br2
 2.6 with sigma of 0.02
 C112-O113
 1.12 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C110 \\sim O111: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O2 \\sim C3 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O1 \\sim C2 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C112 \\sim O113: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C110) \\sim Ueq, Uanis(O111) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(O113) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C110, O111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C3, C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C2, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C112, O113
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23B)=Sof(H23B)=Sof(C25B)=Sof(H25B)=Sof(C22B)=Sof(H22B)=Sof(C26B)=
 Sof(H26B)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=FVAR(1)
 Fixed Sof: Br1(0.2) Br3(0.1) Mn3(0.35) C110(0.3) O111(0.3) C112(0.35)
 O113(0.35) Br2(0.05) O1(0.35) C2(0.35) C4(0.35) C5(0.35) C6(0.35) H2(0.35)
 H1(0.35) H4A(0.35) H4B(0.35) H5A(0.35) H5B(0.35) H6A(0.35) H6B(0.35)
6.a Free rotating group:
 O2(C3,C7,C8,C9,H3A,H3B,H7A,H7B,H8A,H8B,H9A,H9B), O1(C2,C4,C5,C6,H2,H1,H4A,H4B,
 H5A,H5B,H6A,H6B)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C50(H50A,H50B)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C72(H72), C73(H73), C75(H75), C76(H76), C23B(H23B), C25B(H25B),
 C22B(H22B), C26B(H26B)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 310 electrons were 
found in a volume of 1158Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Br1 Br 0.1598(3) -0.250000 0.6109(4) 0.1317(12) Uani 0.4 2 d S T P C .
Mn1 Mn 0.79428(5) 0.06999(2) 0.90828(4) 0.0439(2) Uani 1 1 d . . . . .
C1 C 0.7160(3) 0.15276(15) 0.7796(3) 0.0509(10) Uani 1 1 d . . . . .
H1A H 0.698036 0.179378 0.746764 0.061 Uiso 1 1 calc R U . . .
H1B H 0.775737 0.157153 0.833272 0.061 Uiso 1 1 calc R U . . .
Mn2 Mn 1.000000 0.000000 1.000000 0.0465(3) Uani 1 2 d S . P . .
Br3 Br 0.6648(9) 0.250000 0.6714(5) 0.143(3) Uani 0.2 2 d S T P . .
Mn3 Mn 0.2717(2) -0.250000 0.7902(3) 0.1191(10) Uani 0.7 2 d DS T P . .
N11 N 0.8010(3) 0.08960(12) 0.7373(2) 0.0504(8) Uani 1 1 d . . . . .
N12 N 0.7513(3) 0.12486(12) 0.7033(2) 0.0493(8) Uani 1 1 d . . . . .
C13 C 0.7448(4) 0.12751(17) 0.5987(3) 0.0571(11) Uani 1 1 d . . . . .
C14 C 0.7952(4) 0.09206(16) 0.5638(3) 0.0553(11) Uani 1 1 d . . . . .
C15 C 0.8280(4) 0.07045(15) 0.6530(3) 0.0554(11) Uani 1 1 d . . . . .
C16 C 0.6935(6) 0.1615(2) 0.5411(4) 0.089(2) Uani 1 1 d . . . . .
H16A H 0.620075 0.165709 0.563390 0.133 Uiso 1 1 calc R U . . .
H16B H 0.689524 0.155263 0.467222 0.133 Uiso 1 1 calc R U . . .
H16C H 0.736562 0.186301 0.554223 0.133 Uiso 1 1 calc R U . . .
C17 C 0.8862(5) 0.03010(18) 0.6609(3) 0.0693(14) Uani 1 1 d . . . . .
H17A H 0.938269 0.028432 0.607463 0.104 Uiso 1 1 calc R U . . .
H17B H 0.833299 0.007901 0.651489 0.104 Uiso 1 1 calc R U . . .
H17C H 0.924921 0.027709 0.729070 0.104 Uiso 1 1 calc R U . . .
C21 C 0.8081(4) 0.08142(17) 0.4545(3) 0.0577(12) Uani 1 1 d . . . . .
C22 C 0.9074(5) 0.0656(2) 0.4241(4) 0.0573(17) Uani 0.737(7) 1 d . . P A 1
H22 H 0.966734 0.061815 0.473750 0.069 Uiso 0.737(7) 1 calc R U P A 1
C23 C 0.9179(5) 0.0556(2) 0.3225(4) 0.0550(16) Uani 0.737(7) 1 d . . P A 1
H23 H 0.984886 0.045203 0.301887 0.066 Uiso 0.737(7) 1 calc R U P A 1
C24 C 0.8281(4) 0.06099(16) 0.2474(3) 0.0542(11) Uani 1 1 d . . . . .
C25 C 0.7328(5) 0.0742(3) 0.2794(4) 0.069(2) Uani 0.737(7) 1 d . . P A 1
H25 H 0.670927 0.075897 0.231847 0.083 Uiso 0.737(7) 1 calc R U P A 1
C26 C 0.7244(5) 0.0855(3) 0.3839(4) 0.070(2) Uani 0.737(7) 1 d . . P A 1
H26 H 0.657730 0.096311 0.404438 0.084 Uiso 0.737(7) 1 calc R U P A 1
C27 C 0.8431(3) 0.05137(15) 0.1366(3) 0.0501(10) Uani 1 1 d . . . . .
O28 O 0.9138(3) 0.02573(13) 0.1191(2) 0.0754(11) Uani 1 1 d . . . . .
O29 O 0.7837(3) 0.06933(13) 0.0691(2) 0.0689(10) Uani 1 1 d . . . . .
N31 N 0.6358(3) 0.10357(12) 0.8887(2) 0.0493(8) Uani 1 1 d . . . . .
N32 N 0.6216(3) 0.13709(12) 0.8272(3) 0.0474(8) Uani 1 1 d . . . . .
C33 C 0.5137(3) 0.14604(16) 0.8111(3) 0.0552(10) Uani 1 1 d . . . . .
C34 C 0.4574(4) 0.11721(16) 0.8634(4) 0.0572(11) Uani 1 1 d . . . . .
C35 C 0.5375(3) 0.09155(16) 0.9104(4) 0.0556(11) Uani 1 1 d . . . . .
C36 C 0.4759(5) 0.1816(3) 0.7442(5) 0.094(2) Uani 1 1 d . . . . .
H36A H 0.501695 0.207110 0.776574 0.141 Uiso 1 1 calc R U . . .
H36B H 0.396328 0.181792 0.736318 0.141 Uiso 1 1 calc R U . . .
H36C H 0.504984 0.178966 0.676224 0.141 Uiso 1 1 calc R U . . .
C37 C 0.5239(5) 0.0543(2) 0.9792(5) 0.0765(16) Uani 1 1 d . . . . .
H37A H 0.508259 0.030197 0.935978 0.115 Uiso 1 1 calc R U . . .
H37B H 0.463715 0.058962 1.023167 0.115 Uiso 1 1 calc R U . . .
H37C H 0.590989 0.049774 1.022472 0.115 Uiso 1 1 calc R U . . .
C41 C 0.3384(4) 0.11299(18) 0.8695(4) 0.0625(12) Uani 1 1 d . . . . .
C42 C 0.2732(4) 0.1453(2) 0.8961(6) 0.0849(19) Uani 1 1 d . . . . .
H42 H 0.304079 0.171542 0.907634 0.102 Uiso 1 1 calc R U . . .
C43 C 0.1622(4) 0.13923(19) 0.9059(6) 0.0781(16) Uani 1 1 d . . . . .
H43 H 0.117847 0.161652 0.922493 0.094 Uiso 1 1 calc R U . . .
C44 C 0.1165(4) 0.10108(17) 0.8918(4) 0.0620(12) Uani 1 1 d . . . . .
C45 C 0.1813(4) 0.06922(17) 0.8613(4) 0.0610(12) Uani 1 1 d . . . . .
H45 H 0.149978 0.043089 0.848588 0.073 Uiso 1 1 calc R U . . .
C46 C 0.2907(4) 0.07490(18) 0.8492(4) 0.0663(13) Uani 1 1 d . . . . .
H46 H 0.333480 0.052906 0.827025 0.080 Uiso 1 1 calc R U . . .
C47 C 0.0000(3) 0.09394(17) 0.9070(3) 0.0541(11) Uani 1 1 d . . . . .
O48 O -0.0330(2) 0.05636(11) 0.9067(2) 0.0529(7) Uani 1 1 d . . . . .
O49 O -0.0633(3) 0.12224(11) 0.9196(3) 0.0607(8) Uani 1 1 d . . . . .
C50 C 0.4248(9) -0.250000 0.5958(6) 0.085(3) Uani 1 2 d S T P . .
H50A H 0.472063 -0.249999 0.537213 0.102 Uiso 1 2 calc R U P . .
H50B H 0.348123 -0.250000 0.567957 0.102 Uiso 1 2 calc R U P . .
N61 N 0.3846(5) -0.20724(18) 0.7440(5) 0.0918(16) Uani 1 1 d . . . . .
N62 N 0.4467(5) -0.21458(15) 0.6599(5) 0.0887(17) Uani 1 1 d . . . . .
C63 C 0.5234(6) -0.18566(17) 0.6583(5) 0.0781(17) Uani 1 1 d . . . . .
C64 C 0.5132(6) -0.15934(19) 0.7345(5) 0.0844(19) Uani 1 1 d . . . . .
C65 C 0.4241(6) -0.1747(2) 0.7849(6) 0.0904(19) Uani 1 1 d . . . . .
C66 C 0.6130(8) -0.1872(2) 0.5754(5) 0.106(2) Uani 1 1 d . . . . .
H66A H 0.622243 -0.215365 0.552612 0.158 Uiso 1 1 calc R U . . .
H66B H 0.682221 -0.176918 0.606778 0.158 Uiso 1 1 calc R U . . .
H66C H 0.589658 -0.170129 0.516036 0.158 Uiso 1 1 calc R U . . .
C67 C 0.3826(8) -0.1544(3) 0.8814(8) 0.130(3) Uani 1 1 d . . . . .
H67A H 0.303039 -0.154403 0.876272 0.194 Uiso 1 1 calc R U . . .
H67B H 0.409213 -0.126290 0.886527 0.194 Uiso 1 1 calc R U . . .
H67C H 0.409150 -0.169686 0.942902 0.194 Uiso 1 1 calc R U . . .
C71 C 0.5878(6) -0.12384(19) 0.7615(5) 0.090(2) Uani 1 1 d . U . B 1
C72 C 0.6884(11) -0.1279(3) 0.8091(12) 0.205(7) Uani 1 1 d . U . B 1
H72 H 0.719630 -0.154282 0.816796 0.246 Uiso 1 1 calc R U . B 1
C73 C 0.7487(10) -0.0930(2) 0.8481(11) 0.176(6) Uani 1 1 d . U . B 1
H73 H 0.814997 -0.096834 0.888549 0.211 Uiso 1 1 calc R U . B 1
C74 C 0.7141(4) -0.05717(16) 0.8290(4) 0.0598(11) Uani 1 1 d . U . B 1
C75 C 0.6226(6) -0.0533(2) 0.7683(5) 0.089(2) Uani 1 1 d . U . B 1
H75 H 0.595556 -0.026811 0.752158 0.106 Uiso 1 1 calc R U . B 1
C76 C 0.5662(6) -0.0869(2) 0.7284(6) 0.103(3) Uani 1 1 d . U . B 1
H76 H 0.510274 -0.082970 0.675438 0.124 Uiso 1 1 calc R U . B 1
C77 C 0.7731(4) -0.02080(15) 0.8762(3) 0.0529(10) Uani 1 1 d . . . . .
O78 O 0.8617(3) -0.02721(12) 0.9238(3) 0.0793(12) Uani 1 1 d . . . . .
O79 O 0.7287(3) 0.01330(11) 0.8612(2) 0.0588(8) Uani 1 1 d . . . . .
C110 C 0.323(2) -0.250000 0.9263(11) 0.136(8) Uani 0.6 2 d DS TU P C 1
O111 O 0.3188(14) -0.250000 1.0116(11) 0.099(5) Uani 0.6 2 d DS TU P C 1
C112 C 0.174(3) -0.2114(9) 0.831(4) 0.129(10) Uani 0.35 1 d D U P C 1
O113 O 0.1220(16) -0.1877(7) 0.864(2) 0.149(8) Uani 0.35 1 d D U P C 1
C23B C 0.8212(18) 0.1045(6) 0.2758(13) 0.063(5) Uani 0.263(7) 1 d . . P A 2
H23B H 0.821107 0.125559 0.225694 0.076 Uiso 0.263(7) 1 calc R U P A 2
C25B C 0.8061(19) 0.0329(6) 0.3124(15) 0.069(6) Uani 0.263(7) 1 d . . P A 2
H25B H 0.798328 0.005565 0.289068 0.083 Uiso 0.263(7) 1 calc R U P A 2
C22B C 0.8148(16) 0.1130(7) 0.3820(15) 0.067(5) Uani 0.263(7) 1 d . . P A 2
H22B H 0.815118 0.140515 0.404707 0.080 Uiso 0.263(7) 1 calc R U P A 2
C26B C 0.7933(16) 0.0417(7) 0.4176(14) 0.066(5) Uani 0.263(7) 1 d . . P A 2
H26B H 0.774657 0.020572 0.463051 0.079 Uiso 0.263(7) 1 calc R U P A 2
Br2 Br 0.388(2) -0.250000 0.9829(14) 0.138(7) Uani 0.1 2 d DS T P C 2
O2 O 0.4736(4) -0.0497(2) 0.3765(5) 0.160(3) Uani 1 1 d G U . D -1
C3 C 0.5124(6) -0.0846(2) 0.4348(6) 0.128(3) Uani 1 1 d G U . D -1
C7 C 0.6366(6) -0.0812(2) 0.4445(7) 0.154(4) Uani 1 1 d G U . D -1
C8 C 0.6531(5) -0.0347(3) 0.4439(7) 0.154(4) Uani 1 1 d G U . D -1
C9 C 0.5600(5) -0.02083(17) 0.3676(6) 0.118(3) Uani 1 1 d G U . D -1
H3A H 0.478585 -0.083906 0.510939 0.176 Uiso 1 1 d G U . D -1
H3B H 0.482883 -0.112186 0.394330 0.176 Uiso 1 1 d G U . D -1
H7A H 0.673004 -0.095989 0.514002 0.176 Uiso 1 1 d G U . D -1
H7B H 0.671526 -0.095059 0.377392 0.176 Uiso 1 1 d G U . D -1
H8A H 0.642982 -0.022048 0.520821 0.176 Uiso 1 1 d G U . D -1
H8B H 0.732963 -0.025460 0.420472 0.176 Uiso 1 1 d G U . D -1
H9A H 0.584795 -0.021058 0.287860 0.176 Uiso 1 1 d G U . D -1
H9B H 0.529337 0.009623 0.384269 0.176 Uiso 1 1 d G U . D -1
O1 O 0.150(3) -0.2038(9) 0.814(2) 0.180(11) Uani 0.35 1 d G U P C -1
C2 C 0.125(3) -0.1799(10) 0.723(2) 0.198(12) Uani 0.35 1 d G U P C -1
C4 C 0.009(3) -0.1641(11) 0.7308(19) 0.214(12) Uani 0.35 1 d G U P C -1
C5 C 0.003(3) -0.1603(10) 0.848(2) 0.192(12) Uani 0.35 1 d G U P C -1
C6 C 0.070(3) -0.1972(10) 0.8875(19) 0.205(13) Uani 0.35 1 d G U P C -1
H2 H 0.183405 -0.154640 0.721029 0.308 Uiso 0.35 1 d G U P C -1
H1 H 0.134195 -0.199377 0.655698 0.308 Uiso 0.35 1 d G U P C -1
H4A H -0.006022 -0.135217 0.689594 0.308 Uiso 0.35 1 d G U P C -1
H4B H -0.050317 -0.186487 0.699192 0.308 Uiso 0.35 1 d G U P C -1
H5A H 0.040758 -0.131833 0.876226 0.308 Uiso 0.35 1 d G U P C -1
H5B H -0.080724 -0.160872 0.872455 0.308 Uiso 0.35 1 d G U P C -1
H6A H 0.018960 -0.224653 0.890977 0.308 Uiso 0.35 1 d G U P C -1
H6B H 0.111369 -0.192336 0.963738 0.308 Uiso 0.35 1 d G U P C -1
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'
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'
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
Mn3 Br1 H1 78.8 . . ?
N11 Mn1 O49 77.95(13) . 1_655 ?
O29 Mn1 N11 164.43(15) 1_556 . ?
O29 Mn1 N31 90.29(13) 1_556 . ?
O29 Mn1 O48 97.73(13) 1_556 1_655 ?
O29 Mn1 O49 92.31(14) 1_556 1_655 ?
N31 Mn1 N11 81.00(12) . . ?
N31 Mn1 O49 106.26(13) . 1_655 ?
O48 Mn1 N11 87.04(12) 1_655 . ?
O48 Mn1 N31 160.91(14) 1_655 . ?
O48 Mn1 O49 56.35(12) 1_655 1_655 ?
O79 Mn1 N11 90.27(14) . . ?
O79 Mn1 O29 103.38(15) . 1_556 ?
O79 Mn1 N31 94.90(14) . . ?
O79 Mn1 O48 100.01(13) . 1_655 ?
O79 Mn1 O49 153.61(13) . 1_655 ?
H1A C1 H1B 108.0 . . ?
N12 C1 H1A 109.4 . . ?
N12 C1 H1B 109.4 . . ?
N12 C1 N32 111.0(4) . . ?
N32 C1 H1A 109.4 . . ?
N32 C1 H1B 109.4 . . ?
O28 Mn2 O28 180.0 1_556 3_756 ?
O28 Mn2 O48 90.83(13) 3_756 1_655 ?
O28 Mn2 O48 89.17(13) 3_756 3_657 ?
O28 Mn2 O48 90.83(13) 1_556 3_657 ?
O28 Mn2 O48 89.17(13) 1_556 1_655 ?
O48 Mn2 O48 180.00(10) 1_655 3_657 ?
O78 Mn2 O28 85.36(18) . 3_756 ?
O78 Mn2 O28 85.36(18) 3_757 1_556 ?
O78 Mn2 O28 94.64(18) 3_757 3_756 ?
O78 Mn2 O28 94.64(18) . 1_556 ?
O78 Mn2 O48 89.06(14) 3_757 3_657 ?
O78 Mn2 O48 90.94(14) . 3_657 ?
O78 Mn2 O48 90.94(14) 3_757 1_655 ?
O78 Mn2 O48 89.06(14) . 1_655 ?
O78 Mn2 O78 180.0(2) 3_757 . ?
Br1 Mn3 Br2 179.1(6) . . ?
N61 Mn3 Br1 93.8(2) . . ?
N61 Mn3 Br1 93.8(2) 4 . ?
N61 Mn3 N61 84.1(3) . 4 ?
N61 Mn3 Br2 86.9(5) 4 . ?
N61 Mn3 Br2 86.9(5) . . ?
N61 Mn3 O1 171.7(9) 4 . ?
N61 Mn3 O1 93.1(10) . . ?
C110 Mn3 Br1 168.3(9) . . ?
C110 Mn3 N61 94.9(7) . 4 ?
C110 Mn3 N61 94.9(7) . . ?
C110 Mn3 C112 84.7(18) . . ?
C110 Mn3 C112 84.7(18) . 4 ?
C110 Mn3 O1 93.1(11) . . ?
C112 Mn3 Br1 86.7(16) 4 . ?
C112 Mn3 Br1 86.7(16) . . ?
C112 Mn3 N61 94.9(11) . . ?
C112 Mn3 N61 178.9(12) 4 . ?
C112 Mn3 N61 178.9(12) . 4 ?
C112 Mn3 N61 94.9(11) 4 4 ?
C112 Mn3 C112 86(2) 4 . ?
C112 Mn3 O1 8(2) . . ?
C112 Mn3 O1 87.9(9) 4 . ?
O1 Mn3 Br1 78.6(8) . . ?
N12 N11 Mn1 119.9(2) . . ?
C15 N11 Mn1 133.5(3) . . ?
C15 N11 N12 105.4(3) . . ?
N11 N12 C1 117.7(3) . . ?
C13 N12 C1 130.5(4) . . ?
C13 N12 N11 111.8(4) . . ?
N12 C13 C14 105.8(4) . . ?
N12 C13 C16 123.7(4) . . ?
C14 C13 C16 130.6(4) . . ?
C13 C14 C21 125.5(4) . . ?
C15 C14 C13 105.2(4) . . ?
C15 C14 C21 129.3(5) . . ?
N11 C15 C14 111.8(4) . . ?
N11 C15 C17 120.4(4) . . ?
C14 C15 C17 127.9(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C14 120.4(4) . . ?
C26 C21 C14 120.2(4) . . ?
C26 C21 C22 119.3(4) . . ?
C22B C21 C14 119.0(9) . . ?
C26B C21 C14 121.9(9) . . ?
C26B C21 C22B 118.0(11) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C27 119.2(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 C27 122.2(4) . . ?
C23B C24 C27 117.2(8) . . ?
C25B C24 C27 121.7(10) . . ?
C25B C24 C23B 120.4(12) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 121.7(5) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O28 C27 C24 116.9(4) . . ?
O28 C27 O29 125.2(4) . . ?
O29 C27 C24 118.0(4) . . ?
C27 O28 Mn2 142.9(3) . 1_554 ?
C27 O29 Mn1 128.9(3) . 1_554 ?
N32 N31 Mn1 122.6(2) . . ?
C35 N31 Mn1 129.3(3) . . ?
C35 N31 N32 106.3(3) . . ?
N31 N32 C1 117.4(3) . . ?
N31 N32 C33 110.4(3) . . ?
C33 N32 C1 131.5(4) . . ?
N32 C33 C34 107.2(4) . . ?
N32 C33 C36 120.9(4) . . ?
C34 C33 C36 131.8(4) . . ?
C33 C34 C35 105.1(4) . . ?
C33 C34 C41 128.6(4) . . ?
C35 C34 C41 126.2(4) . . ?
N31 C35 C34 110.9(4) . . ?
N31 C35 C37 120.0(4) . . ?
C34 C35 C37 129.0(4) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C34 122.4(5) . . ?
C42 C41 C46 119.0(4) . . ?
C46 C41 C34 118.6(5) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(6) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 118.7(4) . . ?
C43 C44 C47 121.1(5) . . ?
C45 C44 C47 120.1(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
O48 C47 C44 117.1(4) . . ?
O49 C47 C44 121.9(5) . . ?
O49 C47 O48 121.0(4) . . ?
Mn1 O48 Mn2 107.85(14) 1_455 1_455 ?
C47 O48 Mn1 96.4(3) . 1_455 ?
C47 O48 Mn2 137.6(3) . 1_455 ?
C47 O49 Mn1 85.7(3) . 1_455 ?
H50A C50 H50B 108.6 . . ?
N62 C50 H50A 110.3 . . ?
N62 C50 H50A 110.3 4 . ?
N62 C50 H50B 110.3 4 . ?
N62 C50 H50B 110.3 . . ?
N62 C50 N62 107.0(6) . 4 ?
N62 N61 Mn3 121.3(4) . . ?
C65 N61 Mn3 133.3(6) . . ?
C65 N61 N62 104.7(7) . . ?
N61 N62 C50 119.9(7) . . ?
C63 N62 C50 131.6(8) . . ?
C63 N62 N61 108.5(5) . . ?
N62 C63 C66 120.8(6) . . ?
C64 C63 N62 110.1(7) . . ?
C64 C63 C66 129.0(6) . . ?
C63 C64 C65 103.4(6) . . ?
C63 C64 C71 126.0(8) . . ?
C65 C64 C71 130.5(7) . . ?
N61 C65 C64 113.3(7) . . ?
N61 C65 C67 124.2(8) . . ?
C64 C65 C67 122.6(7) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C64 123.7(6) . . ?
C76 C71 C64 122.1(6) . . ?
C76 C71 C72 113.6(7) . . ?
C71 C72 H72 119.4 . . ?
C71 C72 C73 121.3(8) . . ?
C73 C72 H72 119.4 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.5(7) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C75 117.5(6) . . ?
C73 C74 C77 120.5(5) . . ?
C75 C74 C77 122.1(5) . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 121.9(6) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 C75 121.9(5) . . ?
C71 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
O78 C77 C74 117.1(5) . . ?
O78 C77 O79 126.2(4) . . ?
O79 C77 C74 116.7(4) . . ?
C77 O78 Mn2 145.2(4) . . ?
C77 O79 Mn1 126.0(3) . . ?
O111 C110 Mn3 158(3) . . ?
O113 C112 Mn3 173(4) . . ?
O113 C112 C2 74(3) . . ?
O113 C112 C6 27.6(18) . . ?
C2 C112 Mn3 111(2) . . ?
C6 C112 Mn3 154(3) . . ?
C6 C112 C2 87(2) . . ?
C112 O113 C2 71(3) . . ?
C112 O113 C5 146(4) . . ?
O1 O113 C112 22(4) . . ?
O1 O113 C2 49.5(19) . . ?
O1 O113 C5 125(4) . . ?
C5 O113 C2 83.4(18) . . ?
C6 O113 C112 112(4) . . ?
C6 O113 O1 114(5) . . ?
C6 O113 C2 120(4) . . ?
C6 O113 C5 63(2) . . ?
C24 C23B H23B 121.9 . . ?
C22B C23B C24 116.3(15) . . ?
C22B C23B H23B 121.9 . . ?
C24 C25B H25B 119.0 . . ?
C24 C25B C26B 122.0(17) . . ?
C26B C25B H25B 119.0 . . ?
C21 C22B C23B 121.2(17) . . ?
C21 C22B H22B 119.4 . . ?
C23B C22B H22B 119.4 . . ?
C21 C26B C25B 120.1(17) . . ?
C21 C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C9 O2 C3 110.2 . . ?
O2 C3 C7 106.2 . . ?
O2 C3 H3A 108.9 . . ?
O2 C3 H3B 108.4 . . ?
C7 C3 H3A 111.3 . . ?
C7 C3 H3B 113.5 . . ?
H3A C3 H3B 108.4 . . ?
C3 C7 C8 101.8 . . ?
C3 C7 H7A 112.7 . . ?
C3 C7 H7B 110.4 . . ?
C8 C7 H7A 113.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 113.4 . . ?
C9 C8 C7 101.7 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 112.8 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 C8 106.3 . . ?
O2 C9 H9A 109.1 . . ?
O2 C9 H9B 108.4 . . ?
C8 C9 H9A 111.3 . . ?
C8 C9 H9B 113.3 . . ?
H9A C9 H9B 108.4 . . ?
O113 O1 Mn3 143(3) . . ?
O113 O1 C2 101(3) . . ?
O113 O1 C6 30(3) . . ?
C2 O1 Mn3 111.9(18) . . ?
C2 O1 C6 110.1 . . ?
C6 O1 Mn3 135.8(19) . . ?
C112 C2 O113 35.2(11) . . ?
C112 C2 H2 105.3 . . ?
C112 C2 H1 104.0 . . ?
O113 C2 H2 100.7 . . ?
O113 C2 H1 136.0 . . ?
O1 C2 C112 7.6(16) . . ?
O1 C2 O113 29.1(11) . . ?
O1 C2 C4 106.3 . . ?
O1 C2 H2 109.0 . . ?
O1 C2 H1 108.3 . . ?
C4 C2 C112 113.8(16) . . ?
C4 C2 O113 84.3(11) . . ?
C4 C2 H2 111.3 . . ?
C4 C2 H1 113.4 . . ?
H2 C2 H1 108.3 . . ?
C2 C4 C5 101.8 . . ?
C2 C4 H4A 112.7 . . ?
C2 C4 H4B 110.5 . . ?
C5 C4 H4A 113.3 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.0 . . ?
O113 C5 H5A 93.4 . . ?
O113 C5 H5B 139.9 . . ?
C4 C5 O113 88.5(12) . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 113.4 . . ?
C6 C5 O113 27.4(14) . . ?
C6 C5 C4 101.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 112.6 . . ?
H5A C5 H5B 108.1 . . ?
C112 C6 H6A 105.0 . . ?
C112 C6 H6B 96.4 . . ?
O113 C6 C112 40(3) . . ?
O113 C6 O1 36(3) . . ?
O113 C6 C5 90(3) . . ?
O113 C6 H6A 144.4 . . ?
O113 C6 H6B 86.9 . . ?
O1 C6 C112 15(3) . . ?
O1 C6 C5 106.3 . . ?
O1 C6 H6A 109.0 . . ?
O1 C6 H6B 108.4 . . ?
C5 C6 C112 121(2) . . ?
C5 C6 H6A 111.4 . . ?
C5 C6 H6B 113.3 . . ?
H6A C6 H6B 108.4 . . ?
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
Br1 Mn3 2.626(6) . ?
Br1 H1 1.7942 . ?
Mn1 N11 2.320(3) . ?
Mn1 O29 2.104(3) 1_556 ?
Mn1 N31 2.244(4) . ?
Mn1 O48 2.180(3) 1_655 ?
Mn1 O49 2.452(4) 1_655 ?
Mn1 O79 2.101(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N12 1.438(6) . ?
C1 N32 1.450(5) . ?
Mn2 O28 2.113(3) 3_756 ?
Mn2 O28 2.113(3) 1_556 ?
Mn2 O48 2.232(3) 1_655 ?
Mn2 O48 2.232(3) 3_657 ?
Mn2 O78 2.112(3) . ?
Mn2 O78 2.112(3) 3_757 ?
Mn3 N61 2.093(7) 4 ?
Mn3 N61 2.093(7) . ?
Mn3 C110 1.835(14) . ?
Mn3 C112 1.853(17) . ?
Mn3 C112 1.853(17) 4 ?
Mn3 Br2 2.798(14) . ?
Mn3 O1 2.17(2) . ?
N11 N12 1.368(5) . ?
N11 C15 1.325(6) . ?
N12 C13 1.359(5) . ?
C13 C14 1.408(7) . ?
C13 C16 1.461(7) . ?
C14 C15 1.394(6) . ?
C14 C21 1.483(5) . ?
C15 C17 1.505(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.412(8) . ?
C21 C26 1.340(7) . ?
C21 C22B 1.40(2) . ?
C21 C26B 1.39(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.437(7) . ?
C24 C25 1.347(8) . ?
C24 C27 1.498(6) . ?
C24 C23B 1.48(2) . ?
C24 C25B 1.29(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.420(8) . ?
C26 H26 0.9500 . ?
C27 O28 1.244(6) . ?
C27 O29 1.251(5) . ?
N31 N32 1.363(5) . ?
N31 C35 1.325(5) . ?
N32 C33 1.366(5) . ?
C33 C34 1.380(7) . ?
C33 C36 1.509(7) . ?
C34 C35 1.406(6) . ?
C34 C41 1.483(6) . ?
C35 C37 1.531(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.387(8) . ?
C41 C46 1.398(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(8) . ?
C44 C45 1.391(7) . ?
C44 C47 1.483(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(7) . ?
C46 H46 0.9500 . ?
C47 O48 1.297(6) . ?
C47 O49 1.231(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 N62 1.444(7) . ?
C50 N62 1.445(7) 4 ?
N61 N62 1.399(9) . ?
N61 C65 1.274(9) . ?
N62 C63 1.341(8) . ?
C63 C64 1.326(9) . ?
C63 C66 1.596(11) . ?
C64 C65 1.411(11) . ?
C64 C71 1.510(9) . ?
C65 C67 1.538(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.355(11) . ?
C71 C76 1.306(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.438(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.269(9) . ?
C74 C75 1.339(7) . ?
C74 C77 1.506(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(9) . ?
C76 H76 0.9500 . ?
C77 O78 1.237(5) . ?
C77 O79 1.255(6) . ?
C110 O111 1.113(15) . ?
C112 O113 1.109(17) . ?
C112 C2 1.82(7) . ?
C112 C6 1.59(4) . ?
O113 O1 0.92(3) . ?
O113 C2 1.85(4) . ?
O113 C5 1.73(4) . ?
O113 C6 0.80(4) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.42(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.42(3) . ?
C22B H22B 0.9500 . ?
C26B H26B 0.9500 . ?
O2 C3 1.4374 . ?
O2 C9 1.4363 . ?
C3 C7 1.5342 . ?
C3 H3A 1.1002 . ?
C3 H3B 1.0949 . ?
C7 C8 1.5381 . ?
C7 H7A 1.0951 . ?
C7 H7B 1.0973 . ?
C8 C9 1.5344 . ?
C8 H8A 1.0964 . ?
C8 H8B 1.0944 . ?
C9 H9A 1.1000 . ?
C9 H9B 1.0948 . ?
O1 C2 1.4374 . ?
O1 C6 1.4375 . ?
C2 C4 1.5341 . ?
C2 H2 1.0999 . ?
C2 H1 1.0961 . ?
C4 C5 1.5374 . ?
C4 H4A 1.0968 . ?
C4 H4B 1.0961 . ?
C5 C6 1.5347 . ?
C5 H5A 1.0954 . ?
C5 H5B 1.0959 . ?
C6 H6A 1.0992 . ?
C6 H6B 1.0961 . ?
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
Br1 Mn3 C110 O111 0.00(3) . . . . ?
Br1 Mn3 C112 C2 -32(2) . . . . ?
Br1 Mn3 C112 C6 98(9) . . . . ?
Mn1 N11 N12 C1 12.8(5) . . . . ?
Mn1 N11 N12 C13 -167.9(3) . . . . ?
Mn1 N11 C15 C14 166.0(3) . . . . ?
Mn1 N11 C15 C17 -13.5(7) . . . . ?
Mn1 N31 N32 C1 -4.7(5) . . . . ?
Mn1 N31 N32 C33 166.7(3) . . . . ?
Mn1 N31 C35 C34 -165.2(3) . . . . ?
Mn1 N31 C35 C37 15.2(7) . . . . ?
C1 N12 C13 C14 178.2(4) . . . . ?
C1 N12 C13 C16 -2.1(8) . . . . ?
C1 N32 C33 C34 169.3(5) . . . . ?
C1 N32 C33 C36 -9.5(8) . . . . ?
Mn3 N61 N62 C50 7.3(7) . . . . ?
Mn3 N61 N62 C63 -170.1(4) . . . . ?
Mn3 N61 C65 C64 169.1(5) . . . . ?
Mn3 N61 C65 C67 -9.1(11) . . . . ?
Mn3 C112 C2 O113 -175(3) . . . . ?
Mn3 C112 C2 O1 152(18) . . . . ?
Mn3 C112 C2 C4 149.5(14) . . . . ?
Mn3 C112 C6 O113 166(10) . . . . ?
Mn3 C112 C6 O1 -130(15) . . . . ?
Mn3 C112 C6 C5 -150(7) . . . . ?
Mn3 O1 C2 C112 -24(15) . . . . ?
Mn3 O1 C2 O113 -164(4) . . . . ?
Mn3 O1 C2 C4 154(2) . . . . ?
Mn3 O1 C6 C112 25(7) . . . . ?
Mn3 O1 C6 O113 121(6) . . . . ?
Mn3 O1 C6 C5 -173(3) . . . . ?
N11 N12 C13 C14 -1.1(5) . . . . ?
N11 N12 C13 C16 178.7(5) . . . . ?
N12 C1 N32 N31 68.3(4) . . . . ?
N12 C1 N32 C33 -100.8(5) . . . . ?
N12 N11 C15 C14 -1.1(5) . . . . ?
N12 N11 C15 C17 179.4(4) . . . . ?
N12 C13 C14 C15 0.4(5) . . . . ?
N12 C13 C14 C21 -179.9(5) . . . . ?
C13 C14 C15 N11 0.5(6) . . . . ?
C13 C14 C15 C17 179.9(5) . . . . ?
C13 C14 C21 C22 136.7(6) . . . . ?
C13 C14 C21 C26 -45.4(9) . . . . ?
C13 C14 C21 C22B 28.4(12) . . . . ?
C13 C14 C21 C26B -139.3(11) . . . . ?
C14 C21 C22 C23 179.6(6) . . . . ?
C14 C21 C26 C25 -177.6(7) . . . . ?
C14 C21 C22B C23B -176.5(14) . . . . ?
C14 C21 C26B C25B 179.8(14) . . . . ?
C15 N11 N12 C1 -178.0(4) . . . . ?
C15 N11 N12 C13 1.3(5) . . . . ?
C15 C14 C21 C22 -43.6(9) . . . . ?
C15 C14 C21 C26 134.3(7) . . . . ?
C15 C14 C21 C22B -151.9(11) . . . . ?
C15 C14 C21 C26B 40.5(12) . . . . ?
C16 C13 C14 C15 -179.3(6) . . . . ?
C16 C13 C14 C21 0.4(9) . . . . ?
C21 C14 C15 N11 -179.3(5) . . . . ?
C21 C14 C15 C17 0.2(9) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C22 C21 C26 C25 0.3(12) . . . . ?
C22 C23 C24 C25 -2.8(10) . . . . ?
C22 C23 C24 C27 177.8(6) . . . . ?
C23 C24 C25 C26 4.9(11) . . . . ?
C23 C24 C27 O28 26.5(7) . . . . ?
C23 C24 C27 O29 -154.0(5) . . . . ?
C24 C25 C26 C21 -3.7(13) . . . . ?
C24 C27 O28 Mn2 -169.9(5) . . . 1_554 ?
C24 C27 O29 Mn1 170.9(3) . . . 1_554 ?
C24 C23B C22B C21 -4(3) . . . . ?
C24 C25B C26B C21 -2(3) . . . . ?
C25 C24 C27 O28 -152.9(6) . . . . ?
C25 C24 C27 O29 26.7(8) . . . . ?
C26 C21 C22 C23 1.8(10) . . . . ?
C27 C24 C25 C26 -175.8(7) . . . . ?
C27 C24 C23B C22B -175.7(13) . . . . ?
C27 C24 C25B C26B 179.1(15) . . . . ?
O28 C27 O29 Mn1 -9.6(8) . . . 1_554 ?
O29 C27 O28 Mn2 10.6(10) . . . 1_554 ?
N31 N32 C33 C34 -0.4(5) . . . . ?
N31 N32 C33 C36 -179.2(5) . . . . ?
N32 C1 N12 N11 -72.6(5) . . . . ?
N32 C1 N12 C13 108.2(5) . . . . ?
N32 N31 C35 C34 -0.2(5) . . . . ?
N32 N31 C35 C37 -179.8(5) . . . . ?
N32 C33 C34 C35 0.3(5) . . . . ?
N32 C33 C34 C41 -179.1(5) . . . . ?
C33 C34 C35 N31 -0.1(6) . . . . ?
C33 C34 C35 C37 179.5(6) . . . . ?
C33 C34 C41 C42 -51.1(8) . . . . ?
C33 C34 C41 C46 129.9(6) . . . . ?
C34 C41 C42 C43 -176.7(6) . . . . ?
C34 C41 C46 C45 175.4(5) . . . . ?
C35 N31 N32 C1 -171.0(4) . . . . ?
C35 N31 N32 C33 0.3(5) . . . . ?
C35 C34 C41 C42 129.6(7) . . . . ?
C35 C34 C41 C46 -49.4(8) . . . . ?
C36 C33 C34 C35 178.9(6) . . . . ?
C36 C33 C34 C41 -0.5(10) . . . . ?
C41 C34 C35 N31 179.4(5) . . . . ?
C41 C34 C35 C37 -1.1(9) . . . . ?
C41 C42 C43 C44 1.5(11) . . . . ?
C42 C41 C46 C45 -3.6(9) . . . . ?
C42 C43 C44 C45 -4.0(10) . . . . ?
C42 C43 C44 C47 177.0(6) . . . . ?
C43 C44 C45 C46 2.6(8) . . . . ?
C43 C44 C47 O48 -170.5(5) . . . . ?
C43 C44 C47 O49 9.5(8) . . . . ?
C44 C45 C46 C41 1.2(8) . . . . ?
C44 C47 O48 Mn1 -171.9(3) . . . 1_455 ?
C44 C47 O48 Mn2 62.6(6) . . . 1_455 ?
C44 C47 O49 Mn1 172.8(4) . . . 1_455 ?
C45 C44 C47 O48 10.6(7) . . . . ?
C45 C44 C47 O49 -169.5(5) . . . . ?
C46 C41 C42 C43 2.3(10) . . . . ?
C47 C44 C45 C46 -178.4(5) . . . . ?
O48 C47 O49 Mn1 -7.3(4) . . . 1_455 ?
O49 C47 O48 Mn1 8.2(4) . . . 1_455 ?
O49 C47 O48 Mn2 -117.3(4) . . . 1_455 ?
C50 N62 C63 C64 -178.5(6) . . . . ?
C50 N62 C63 C66 -1.0(9) . . . . ?
N61 Mn3 C110 O111 137.75(19) . . . . ?
N61 Mn3 C110 O111 -137.75(18) 4 . . . ?
N61 Mn3 C112 C2 62(2) . . . . ?
N61 Mn3 C112 C6 -168(9) . . . . ?
N61 N62 C63 C64 -1.7(7) . . . . ?
N61 N62 C63 C66 175.9(5) . . . . ?
N62 C50 N62 N61 -63.6(10) 4 . . . ?
N62 C50 N62 C63 113.0(8) 4 . . . ?
N62 N61 C65 C64 -1.4(7) . . . . ?
N62 N61 C65 C67 -179.6(7) . . . . ?
N62 C63 C64 C65 0.8(7) . . . . ?
N62 C63 C64 C71 176.6(5) . . . . ?
C63 C64 C65 N61 0.5(8) . . . . ?
C63 C64 C65 C67 178.6(7) . . . . ?
C63 C64 C71 C72 -74.5(14) . . . . ?
C63 C64 C71 C76 96.1(10) . . . . ?
C64 C71 C72 C73 -169.7(13) . . . . ?
C64 C71 C76 C75 167.5(8) . . . . ?
C65 N61 N62 C50 179.2(6) . . . . ?
C65 N61 N62 C63 1.9(7) . . . . ?
C65 C64 C71 C72 100.2(14) . . . . ?
C65 C64 C71 C76 -89.3(10) . . . . ?
C66 C63 C64 C65 -176.5(6) . . . . ?
C66 C63 C64 C71 -0.7(10) . . . . ?
C71 C64 C65 N61 -175.1(6) . . . . ?
C71 C64 C65 C67 3.1(11) . . . . ?
C71 C72 C73 C74 -8(3) . . . . ?
C72 C71 C76 C75 -21.1(15) . . . . ?
C72 C73 C74 C75 -3(2) . . . . ?
C72 C73 C74 C77 175.5(13) . . . . ?
C73 C74 C75 C76 0.8(14) . . . . ?
C73 C74 C77 O78 8.0(11) . . . . ?
C73 C74 C77 O79 -173.8(10) . . . . ?
C74 C75 C76 C71 12.2(14) . . . . ?
C74 C77 O78 Mn2 173.3(5) . . . . ?
C74 C77 O79 Mn1 -175.8(3) . . . . ?
C75 C74 C77 O78 -174.0(6) . . . . ?
C75 C74 C77 O79 4.3(8) . . . . ?
C76 C71 C72 C73 19(2) . . . . ?
C77 C74 C75 C76 -177.3(7) . . . . ?
O78 C77 O79 Mn1 2.2(7) . . . . ?
O79 C77 O78 Mn2 -4.8(10) . . . . ?
C110 Mn3 C112 C2 156(3) . . . . ?
C110 Mn3 C112 C6 -74(9) . . . . ?
C112 Mn3 C110 O111 43.3(10) . . . . ?
C112 Mn3 C110 O111 -43.2(10) 4 . . . ?
C112 Mn3 C112 C2 -119(2) 4 . . . ?
C112 Mn3 C112 C6 11(10) 4 . . . ?
C112 O113 O1 Mn3 -4(6) . . . . ?
C112 O113 O1 C2 -159(11) . . . . ?
C112 O113 O1 C6 91(12) . . . . ?
C112 O113 C2 O1 8(4) . . . . ?
C112 O113 C2 C4 148(3) . . . . ?
C112 O113 C5 C4 -30(6) . . . . ?
C112 O113 C5 C6 90(6) . . . . ?
C112 O113 C6 O1 -24(4) . . . . ?
C112 O113 C6 C5 -143(5) . . . . ?
C112 C2 C4 C5 31(2) . . . . ?
O113 C112 C2 O1 -33(15) . . . . ?
O113 C112 C2 C4 -35(3) . . . . ?
O113 C112 C6 O1 64(10) . . . . ?
O113 C112 C6 C5 45(5) . . . . ?
O113 O1 C2 C112 140(18) . . . . ?
O113 O1 C2 C4 -42(3) . . . . ?
O113 O1 C6 C112 -97(11) . . . . ?
O113 O1 C6 C5 66(5) . . . . ?
O113 C2 C4 C5 11.4(13) . . . . ?
O113 C5 C6 C112 -27(3) . . . . ?
O113 C5 C6 O1 -32(3) . . . . ?
C23B C24 C27 O28 133.4(10) . . . . ?
C23B C24 C27 O29 -47.1(11) . . . . ?
C23B C24 C25B C26B -11(3) . . . . ?
C25B C24 C27 O28 -56.6(13) . . . . ?
C25B C24 C27 O29 122.9(13) . . . . ?
C25B C24 C23B C22B 14(2) . . . . ?
C22B C21 C26B C25B 12(2) . . . . ?
C26B C21 C22B C23B -8(2) . . . . ?
O2 C3 C7 C8 30.5 . . . . ?
C3 O2 C9 C8 -12.1 . . . . ?
C3 C7 C8 C9 -36.3 . . . . ?
C7 C8 C9 O2 30.6 . . . . ?
C9 O2 C3 C7 -11.9 . . . . ?
O1 Mn3 C110 O111 44.4(10) . . . . ?
O1 Mn3 C112 C2 -16(11) . . . . ?
O1 Mn3 C112 C6 114(18) . . . . ?
O1 O113 C2 C112 -8(4) . . . . ?
O1 O113 C2 C4 139(3) . . . . ?
O1 O113 C5 C4 -18(4) . . . . ?
O1 O113 C5 C6 101(6) . . . . ?
O1 O113 C6 C112 24(4) . . . . ?
O1 O113 C6 C5 -119(4) . . . . ?
O1 C2 C4 C5 30.6 . . . . ?
C2 C112 O113 O1 17(9) . . . . ?
C2 C112 O113 C5 42(6) . . . . ?
C2 C112 O113 C6 116(5) . . . . ?
C2 C112 C6 O113 -60(5) . . . . ?
C2 C112 C6 O1 4(7) . . . . ?
C2 C112 C6 C5 -16(4) . . . . ?
C2 O113 O1 Mn3 154(7) . . . . ?
C2 O113 O1 C6 -110(4) . . . . ?
C2 O113 C5 C4 9.9(12) . . . . ?
C2 O113 C5 C6 129(3) . . . . ?
C2 O113 C6 C112 80(4) . . . . ?
C2 O113 C6 O1 56(3) . . . . ?
C2 O113 C6 C5 -63(3) . . . . ?
C2 O1 C6 C112 -175(9) . . . . ?
C2 O1 C6 O113 -78(5) . . . . ?
C2 O1 C6 C5 -12.0 . . . . ?
C2 C4 C5 O113 -12.2(15) . . . . ?
C2 C4 C5 C6 -36.4 . . . . ?
C4 C5 C6 C112 36(3) . . . . ?
C4 C5 C6 O113 63(3) . . . . ?
C4 C5 C6 O1 30.6 . . . . ?
C5 O113 O1 Mn3 -167(4) . . . . ?
C5 O113 O1 C2 38(4) . . . . ?
C5 O113 O1 C6 -72(5) . . . . ?
C5 O113 C2 C112 -158(3) . . . . ?
C5 O113 C2 O1 -149(4) . . . . ?
C5 O113 C2 C4 -10.0(12) . . . . ?
C5 O113 C6 C112 143(5) . . . . ?
C5 O113 C6 O1 119(4) . . . . ?
C6 C112 O113 O1 -99(12) . . . . ?
C6 C112 O113 C2 -116(5) . . . . ?
C6 C112 O113 C5 -74(5) . . . . ?
C6 C112 C2 O113 24.7(19) . . . . ?
C6 C112 C2 O1 -8(14) . . . . ?
C6 C112 C2 C4 -11(3) . . . . ?
C6 O113 O1 Mn3 -95(8) . . . . ?
C6 O113 O1 C2 110(4) . . . . ?
C6 O113 C2 C112 -105(4) . . . . ?
C6 O113 C2 O1 -97(5) . . . . ?
C6 O113 C2 C4 43(4) . . . . ?
C6 O113 C5 C4 -119(3) . . . . ?
C6 O1 C2 C112 170(17) . . . . ?
C6 O1 C2 O113 30(3) . . . . ?
C6 O1 C2 C4 -12.0 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.138 0.250 -0.442 579.0 154.9 '4 THF'
2 -0.138 0.750 -0.740 579.0 154.3 '4 THF'
