#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105791.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_7105791
loop_
_publ_author_name
'Mason Stewart'
'Curtis Moore'
'Treffly Ditri'
'Liezel Labios'
'Arnold Rheingold'
'Joshua Figueroa'
_publ_section_title
;
 Electrophilic functionalization of well-behaved manganese monoanions
 supported by m-terphenyl isocyanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              406
_journal_paper_doi               10.1039/c0cc02742a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C79 H80 Br Mn N3 O2.5'
_chemical_formula_weight         1246.31
_chemical_name_common            BrMn(CO)2(CNArMes2)3
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.907(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8362(9)
_cell_length_b                   15.7440(8)
_cell_length_c                   24.2053(11)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.12
_cell_measurement_theta_min      3.40
_cell_volume                     6597.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75319
_diffrn_reflns_theta_full        64.28
_diffrn_reflns_theta_max         64.28
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         10551
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0397P)²+6.6067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                7479
_reflns_number_total             10551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02742A.TXT
_cod_data_source_block           JFig236
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C79 H80 Br Mn N3 O2.50'
_cod_database_code               7105791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.86059(2) 1.04254(3) 0.811279(15) 0.03337(14) Uani 0.8944(13) 1 d P A 1
Br1B Br 0.9122(5) 0.8584(5) 0.7457(3) 0.03337(14) Uani 0.1056(13) 1 d P A 2
Mn2 Mn 0.94661(3) 1.00617(3) 0.745928(19) 0.01996(13) Uani 1 1 d . . .
O1 O 0.9042(2) 0.8207(3) 0.74704(15) 0.0561(13) Uani 1 1 d . A 1
O2 O 0.98089(15) 1.19116(18) 0.74515(10) 0.0462(7) Uani 1 1 d . . .
N1 N 0.80892(14) 1.03449(15) 0.64454(10) 0.0209(5) Uani 1 1 d . . .
N2 N 1.05126(14) 0.96834(16) 0.66835(10) 0.0228(6) Uani 1 1 d . . .
N3 N 1.06728(14) 0.97495(15) 0.85785(10) 0.0214(6) Uani 1 1 d . . .
C1 C 0.86122(17) 1.02389(18) 0.68335(13) 0.0203(7) Uani 1 1 d . A .
C2 C 1.01075(17) 0.98344(18) 0.69877(12) 0.0198(7) Uani 1 1 d . A .
C3 C 1.02383(17) 0.98805(19) 0.81382(13) 0.0219(7) Uani 1 1 d . A .
C4 C 0.9197(3) 0.8946(4) 0.7463(2) 0.0442(17) Uani 1 1 d . A 1
C5 C 0.96840(16) 1.1259(2) 0.74717(12) 0.0220(7) Uani 1 1 d . A .
C6 C 0.74565(16) 1.0421(2) 0.59818(12) 0.0224(7) Uani 1 1 d . A .
C7 C 0.71566(17) 1.1234(2) 0.58242(12) 0.0226(7) Uani 1 1 d . . .
C8 C 0.65328(18) 1.1287(2) 0.53525(12) 0.0274(7) Uani 1 1 d . A .
H8 H 0.6316 1.1826 0.5231 0.033 Uiso 1 1 calc R . .
C9 C 0.62246(18) 1.0568(2) 0.50597(13) 0.0308(8) Uani 1 1 d . . .
H9 H 0.5803 1.0619 0.4736 0.037 Uiso 1 1 calc R A .
C10 C 0.65215(18) 0.9774(2) 0.52314(13) 0.0284(8) Uani 1 1 d . A .
H10 H 0.6294 0.9285 0.5028 0.034 Uiso 1 1 calc R . .
C11 C 0.71496(17) 0.96792(19) 0.56984(12) 0.0225(7) Uani 1 1 d . . .
C12 C 0.74434(17) 0.88190(19) 0.58998(12) 0.0227(7) Uani 1 1 d . A .
C13 C 0.81493(17) 0.8516(2) 0.58264(12) 0.0246(7) Uani 1 1 d . . .
C14 C 0.83831(18) 0.7700(2) 0.60094(13) 0.0264(7) Uani 1 1 d . A .
H14 H 0.8860 0.7494 0.5954 0.032 Uiso 1 1 calc R . .
C15 C 0.79478(18) 0.7178(2) 0.62686(13) 0.0264(7) Uani 1 1 d . . .
C16 C 0.72555(18) 0.7497(2) 0.63482(13) 0.0288(8) Uani 1 1 d . A .
H16 H 0.6948 0.7150 0.6528 0.035 Uiso 1 1 calc R . .
C17 C 0.70005(17) 0.8307(2) 0.61727(13) 0.0252(7) Uani 1 1 d . . .
C18 C 0.74809(17) 1.20070(19) 0.61518(12) 0.0229(7) Uani 1 1 d . A .
C19 C 0.74067(17) 1.21246(19) 0.67114(12) 0.0241(7) Uani 1 1 d . . .
C20 C 0.77162(19) 1.2853(2) 0.70043(13) 0.0301(8) Uani 1 1 d . A .
H20 H 0.7662 1.2935 0.7382 0.036 Uiso 1 1 calc R . .
C21 C 0.80987(19) 1.3459(2) 0.67656(14) 0.0313(8) Uani 1 1 d . . .
C22 C 0.81584(19) 1.3337(2) 0.62084(14) 0.0318(8) Uani 1 1 d . A .
H22 H 0.8413 1.3754 0.6036 0.038 Uiso 1 1 calc R . .
C23 C 0.78563(18) 1.2624(2) 0.58986(13) 0.0265(7) Uani 1 1 d . . .
C24 C 0.70034(18) 1.1497(2) 0.70099(13) 0.0291(8) Uani 1 1 d . A .
H24C H 0.6657 1.1801 0.7200 0.044 Uiso 1 1 calc R . .
H24B H 0.7388 1.1181 0.7293 0.044 Uiso 1 1 calc R . .
H24A H 0.6703 1.1100 0.6731 0.044 Uiso 1 1 calc R . .
C25 C 0.8449(2) 1.4227(2) 0.70985(17) 0.0454(10) Uani 1 1 d . A .
H25B H 0.8672 1.4598 0.6855 0.068 Uiso 1 1 calc R . .
H25C H 0.8855 1.4048 0.7427 0.068 Uiso 1 1 calc R . .
H25A H 0.8048 1.4537 0.7231 0.068 Uiso 1 1 calc R . .
C26 C 0.7954(2) 1.2513(2) 0.52999(13) 0.0334(8) Uani 1 1 d . A .
H26B H 0.8204 1.1966 0.5269 0.050 Uiso 1 1 calc R . .
H26C H 0.8275 1.2974 0.5211 0.050 Uiso 1 1 calc R . .
H26A H 0.7447 1.2526 0.5031 0.050 Uiso 1 1 calc R . .
C27 C 0.62592(19) 0.8633(2) 0.62917(16) 0.0380(9) Uani 1 1 d . A .
H27C H 0.6354 0.9184 0.6484 0.057 Uiso 1 1 calc R . .
H27B H 0.6073 0.8228 0.6536 0.057 Uiso 1 1 calc R . .
H27A H 0.5870 0.8699 0.5932 0.057 Uiso 1 1 calc R . .
C28 C 0.8231(2) 0.6306(2) 0.64700(15) 0.0351(8) Uani 1 1 d . A .
H28B H 0.7828 0.6006 0.6607 0.053 Uiso 1 1 calc R . .
H28C H 0.8696 0.6355 0.6780 0.053 Uiso 1 1 calc R . .
H28A H 0.8351 0.5988 0.6154 0.053 Uiso 1 1 calc R . .
C29 C 0.86759(19) 0.9039(2) 0.55640(14) 0.0346(8) Uani 1 1 d . A .
H29A H 0.8802 0.8722 0.5250 0.052 Uiso 1 1 calc R . .
H29C H 0.9152 0.9165 0.5852 0.052 Uiso 1 1 calc R . .
H29B H 0.8418 0.9572 0.5419 0.052 Uiso 1 1 calc R . .
C30 C 1.10559(16) 0.9557(2) 0.63635(12) 0.0218(7) Uani 1 1 d . A .
C31 C 1.13108(17) 0.8731(2) 0.62965(12) 0.0241(7) Uani 1 1 d . . .
C32 C 1.18415(18) 0.8633(2) 0.59650(13) 0.0293(8) Uani 1 1 d . A .
H32 H 1.2016 0.8079 0.5901 0.035 Uiso 1 1 calc R . .
C33 C 1.21213(19) 0.9325(2) 0.57257(14) 0.0311(8) Uani 1 1 d . . .
H33 H 1.2487 0.9245 0.5502 0.037 Uiso 1 1 calc R A .
C34 C 1.18703(18) 1.0134(2) 0.58113(13) 0.0286(8) Uani 1 1 d . A .
H34 H 1.2073 1.0606 0.5650 0.034 Uiso 1 1 calc R . .
C35 C 1.13278(17) 1.0271(2) 0.61285(12) 0.0234(7) Uani 1 1 d . . .
C36 C 1.10475(17) 0.7987(2) 0.65818(13) 0.0248(7) Uani 1 1 d . A .
C37 C 1.12190(18) 0.7949(2) 0.71816(13) 0.0278(7) Uani 1 1 d . . .
C38 C 1.09605(19) 0.7251(2) 0.74364(15) 0.0352(8) Uani 1 1 d . A .
H38 H 1.1059 0.7233 0.7840 0.042 Uiso 1 1 calc R . .
C39 C 1.0567(2) 0.6586(2) 0.71258(15) 0.0380(9) Uani 1 1 d . . .
C40 C 1.04188(19) 0.6628(2) 0.65380(15) 0.0339(8) Uani 1 1 d . A .
H40 H 1.0155 0.6170 0.6319 0.041 Uiso 1 1 calc R . .
C41 C 1.06439(18) 0.7317(2) 0.62591(13) 0.0278(7) Uani 1 1 d . . .
C42 C 1.10707(18) 1.11415(19) 0.62293(13) 0.0248(7) Uani 1 1 d . A .
C43 C 1.03761(18) 1.1470(2) 0.59024(13) 0.0270(7) Uani 1 1 d . . .
C44 C 1.0172(2) 1.2293(2) 0.59981(14) 0.0343(8) Uani 1 1 d . A .
H44 H 0.9703 1.2517 0.5772 0.041 Uiso 1 1 calc R . .
C45 C 1.0625(2) 1.2805(2) 0.64106(16) 0.0391(9) Uani 1 1 d . . .
C46 C 1.1303(2) 1.2462(2) 0.67379(15) 0.0387(9) Uani 1 1 d . A .
H46 H 1.1620 1.2802 0.7026 0.046 Uiso 1 1 calc R . .
C47 C 1.15351(19) 1.1636(2) 0.66591(14) 0.0328(8) Uani 1 1 d . . .
C48 C 1.1699(2) 0.8612(2) 0.75542(14) 0.0359(8) Uani 1 1 d . A .
H48B H 1.2062 0.8863 0.7355 0.054 Uiso 1 1 calc R . .
H48C H 1.1986 0.8348 0.7909 0.054 Uiso 1 1 calc R . .
H48A H 1.1360 0.9056 0.7642 0.054 Uiso 1 1 calc R . .
C49 C 1.0306(2) 0.5833(3) 0.74180(18) 0.0558(11) Uani 1 1 d . A .
H49A H 1.0110 0.5389 0.7137 0.084 Uiso 1 1 calc R . .
H49B H 0.9895 0.6011 0.7599 0.084 Uiso 1 1 calc R . .
H49C H 1.0743 0.5612 0.7708 0.084 Uiso 1 1 calc R . .
C50 C 1.0432(2) 0.7324(2) 0.56190(14) 0.0380(9) Uani 1 1 d . A .
H50A H 1.0056 0.6873 0.5479 0.057 Uiso 1 1 calc R . .
H50C H 1.0896 0.7229 0.5478 0.057 Uiso 1 1 calc R . .
H50B H 1.0205 0.7875 0.5483 0.057 Uiso 1 1 calc R . .
C51 C 0.9855(2) 1.0928(2) 0.54605(14) 0.0355(8) Uani 1 1 d . A .
H51A H 0.9749 1.0393 0.5634 0.053 Uiso 1 1 calc R . .
H51C H 1.0107 1.0808 0.5151 0.053 Uiso 1 1 calc R . .
H51B H 0.9368 1.1229 0.5308 0.053 Uiso 1 1 calc R . .
C52 C 1.0376(3) 1.3692(2) 0.6519(2) 0.0634(13) Uani 1 1 d . A .
H52C H 1.0832 1.4035 0.6689 0.095 Uiso 1 1 calc R . .
H52B H 1.0033 1.3669 0.6780 0.095 Uiso 1 1 calc R . .
H52A H 1.0101 1.3950 0.6158 0.095 Uiso 1 1 calc R . .
C53 C 1.2261(2) 1.1274(3) 0.70337(16) 0.0469(10) Uani 1 1 d . A .
H53A H 1.2133 1.0773 0.7233 0.070 Uiso 1 1 calc R . .
H53C H 1.2508 1.1702 0.7312 0.070 Uiso 1 1 calc R . .
H53B H 1.2616 1.1110 0.6799 0.070 Uiso 1 1 calc R . .
C54 C 1.10712(16) 0.97553(19) 0.91500(12) 0.0215(7) Uani 1 1 d . A .
C55 C 1.13596(16) 1.0534(2) 0.93882(12) 0.0231(7) Uani 1 1 d . . .
C56 C 1.17023(18) 1.0553(2) 0.99685(13) 0.0296(8) Uani 1 1 d . A .
H56 H 1.1899 1.1074 1.0143 0.036 Uiso 1 1 calc R . .
C57 C 1.17608(18) 0.9824(2) 1.02948(13) 0.0317(8) Uani 1 1 d . . .
H57 H 1.1985 0.9850 1.0692 0.038 Uiso 1 1 calc R A .
C58 C 1.14953(17) 0.9062(2) 1.00463(13) 0.0276(7) Uani 1 1 d . A .
H58 H 1.1551 0.8564 1.0274 0.033 Uiso 1 1 calc R . .
C59 C 1.11446(16) 0.9004(2) 0.94652(12) 0.0224(7) Uani 1 1 d . . .
C60 C 1.08515(17) 0.81601(19) 0.92227(12) 0.0219(7) Uani 1 1 d . A .
C61 C 1.13839(18) 0.7516(2) 0.91896(13) 0.0274(7) Uani 1 1 d . . .
C62 C 1.11139(19) 0.6701(2) 0.90392(13) 0.0304(8) Uani 1 1 d . A .
H62 H 1.1474 0.6266 0.9016 0.036 Uiso 1 1 calc R . .
C63 C 1.03338(19) 0.6502(2) 0.89224(13) 0.0270(7) Uani 1 1 d . . .
C64 C 0.98195(18) 0.7158(2) 0.89356(12) 0.0261(7) Uani 1 1 d . A .
H64 H 0.9282 0.7036 0.8841 0.031 Uiso 1 1 calc R . .
C65 C 1.00572(17) 0.7984(2) 0.90806(12) 0.0232(7) Uani 1 1 d . . .
C66 C 1.12962(17) 1.1328(2) 0.90426(12) 0.0242(7) Uani 1 1 d . A .
C67 C 1.18302(17) 1.1487(2) 0.87133(13) 0.0267(7) Uani 1 1 d . . .
C68 C 1.17853(19) 1.2244(2) 0.84191(14) 0.0314(8) Uani 1 1 d . A .
H68 H 1.2146 1.2350 0.8195 0.038 Uiso 1 1 calc R . .
C69 C 1.12363(19) 1.2854(2) 0.84387(14) 0.0315(8) Uani 1 1 d . . .
C70 C 1.07099(19) 1.2679(2) 0.87601(13) 0.0302(8) Uani 1 1 d . A .
H70 H 1.0330 1.3093 0.8780 0.036 Uiso 1 1 calc R . .
C71 C 1.07170(17) 1.1922(2) 0.90546(13) 0.0269(7) Uani 1 1 d . . .
C72 C 1.2458(2) 1.0854(2) 0.86942(16) 0.0408(9) Uani 1 1 d . A .
H72C H 1.2750 1.0727 0.9083 0.061 Uiso 1 1 calc R . .
H72B H 1.2806 1.1094 0.8477 0.061 Uiso 1 1 calc R . .
H72A H 1.2226 1.0331 0.8510 0.061 Uiso 1 1 calc R . .
C73 C 1.1203(2) 1.3685(2) 0.81267(17) 0.0452(10) Uani 1 1 d . A .
H73A H 1.0683 1.3767 0.7883 0.068 Uiso 1 1 calc R . .
H73B H 1.1579 1.3680 0.7891 0.068 Uiso 1 1 calc R . .
H73C H 1.1324 1.4151 0.8402 0.068 Uiso 1 1 calc R . .
C74 C 1.0099(2) 1.1746(2) 0.93681(15) 0.0384(9) Uani 1 1 d . A .
H74C H 1.0338 1.1538 0.9751 0.058 Uiso 1 1 calc R . .
H74A H 0.9742 1.1316 0.9161 0.058 Uiso 1 1 calc R . .
H74B H 0.9814 1.2271 0.9395 0.058 Uiso 1 1 calc R . .
C75 C 0.94599(18) 0.8651(2) 0.90905(14) 0.0287(8) Uani 1 1 d . A .
H75C H 0.9666 0.9062 0.9393 0.043 Uiso 1 1 calc R . .
H75B H 0.8997 0.8383 0.9163 0.043 Uiso 1 1 calc R . .
H75A H 0.9326 0.8944 0.8723 0.043 Uiso 1 1 calc R . .
C76 C 1.0055(2) 0.5601(2) 0.88119(15) 0.0369(8) Uani 1 1 d . A .
H76B H 1.0489 0.5235 0.8786 0.055 Uiso 1 1 calc R . .
H76A H 0.9658 0.5576 0.8453 0.055 Uiso 1 1 calc R . .
H76C H 0.9835 0.5407 0.9124 0.055 Uiso 1 1 calc R . .
C77 C 1.22416(18) 0.7691(2) 0.93219(16) 0.0377(9) Uani 1 1 d . A .
H77B H 1.2333 0.8239 0.9157 0.057 Uiso 1 1 calc R . .
H77A H 1.2500 0.7240 0.9159 0.057 Uiso 1 1 calc R . .
H77C H 1.2448 0.7709 0.9735 0.057 Uiso 1 1 calc R . .
O1S O 1.5000 1.0000 1.0000 0.0905(17) Uani 1 2 d SD . .
C1S C 1.3740(6) 0.9737(8) 1.0048(4) 0.058(3) Uani 0.50 1 d PD B 1
H1SA H 1.3283 0.9460 0.9811 0.087 Uiso 0.50 1 calc PR B 1
H1SB H 1.3615 1.0327 1.0120 0.087 Uiso 0.50 1 calc PR B 1
H1SC H 1.3903 0.9434 1.0411 0.087 Uiso 0.50 1 calc PR B 1
C1SB C 1.3702(6) 0.9291(7) 0.9813(5) 0.062(3) Uani 0.50 1 d PD C 2
H1SD H 1.3574 0.9451 0.9409 0.092 Uiso 0.50 1 calc PR C 2
H1SE H 1.3236 0.9318 0.9959 0.092 Uiso 0.50 1 calc PR C 2
H1SF H 1.3909 0.8712 0.9854 0.092 Uiso 0.50 1 calc PR C 2
C2S C 1.4376(5) 0.9723(5) 0.9749(4) 0.0430(19) Uani 0.50 1 d PD B 1
H2SA H 1.4451 0.9127 0.9643 0.052 Uiso 0.50 1 calc PR B 1
H2SB H 1.4204 1.0047 0.9391 0.052 Uiso 0.50 1 calc PR B 1
C2SB C 1.4294(5) 0.9893(5) 1.0142(4) 0.048(2) Uani 0.50 1 d PD C 2
H2SC H 1.4048 1.0459 1.0121 0.057 Uiso 0.50 1 calc PR C 2
H2SD H 1.4408 0.9713 1.0545 0.057 Uiso 0.50 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
C4 Mn2 C2 91.1(2) . . ?
C4 Mn2 C1 89.05(19) . . ?
C2 Mn2 C1 91.89(12) . . ?
C4 Mn2 C3 89.33(19) . . ?
C2 Mn2 C3 94.48(12) . . ?
C1 Mn2 C3 173.45(12) . . ?
C4 Mn2 C5 175.9(2) . . ?
C2 Mn2 C5 92.70(13) . . ?
C1 Mn2 C5 89.36(12) . . ?
C3 Mn2 C5 91.84(12) . . ?
C4 Mn2 Br1B 0.7(3) . . ?
C2 Mn2 Br1B 90.4(2) . . ?
C1 Mn2 Br1B 89.1(2) . . ?
C3 Mn2 Br1B 89.3(2) . . ?
C5 Mn2 Br1B 176.6(2) . . ?
C4 Mn2 Br1 90.89(18) . . ?
C2 Mn2 Br1 177.98(9) . . ?
C1 Mn2 Br1 88.55(8) . . ?
C3 Mn2 Br1 85.13(9) . . ?
C5 Mn2 Br1 85.33(9) . . ?
Br1B Mn2 Br1 91.60(18) . . ?
C1 N1 C6 176.7(3) . . ?
C2 N2 C30 173.6(3) . . ?
C3 N3 C54 164.9(3) . . ?
N1 C1 Mn2 179.5(3) . . ?
N2 C2 Mn2 179.4(3) . . ?
N3 C3 Mn2 174.9(3) . . ?
O1 C4 Mn2 178.1(4) . . ?
O2 C5 Mn2 176.3(3) . . ?
N1 C6 C11 118.0(3) . . ?
N1 C6 C7 118.7(3) . . ?
C11 C6 C7 123.3(3) . . ?
C8 C7 C6 117.0(3) . . ?
C8 C7 C18 121.3(3) . . ?
C6 C7 C18 121.7(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 116.9(3) . . ?
C10 C11 C12 120.8(3) . . ?
C6 C11 C12 122.2(3) . . ?
C13 C12 C17 119.4(3) . . ?
C13 C12 C11 121.7(3) . . ?
C17 C12 C11 118.9(3) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 C29 118.2(3) . . ?
C12 C13 C29 122.8(3) . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 C28 120.6(3) . . ?
C16 C15 C28 121.7(3) . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C12 119.6(3) . . ?
C16 C17 C27 119.5(3) . . ?
C12 C17 C27 120.9(3) . . ?
C23 C18 C19 119.7(3) . . ?
C23 C18 C7 119.9(3) . . ?
C19 C18 C7 120.4(3) . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 C24 118.3(3) . . ?
C18 C19 C24 122.9(3) . . ?
C21 C20 C19 122.2(3) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.2(3) . . ?
C20 C21 C25 121.1(3) . . ?
C22 C21 C25 120.7(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 119.3(3) . . ?
C22 C23 C26 119.5(3) . . ?
C18 C23 C26 121.1(3) . . ?
C19 C24 H24C 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C19 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
C17 C27 H27C 109.5 . . ?
C17 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C17 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C15 C28 H28B 109.5 . . ?
C15 C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
C13 C29 H29A 109.5 . . ?
C13 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
C13 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
N2 C30 C35 117.9(3) . . ?
N2 C30 C31 119.1(3) . . ?
C35 C30 C31 123.1(3) . . ?
C32 C31 C30 117.1(3) . . ?
C32 C31 C36 120.9(3) . . ?
C30 C31 C36 121.9(3) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 121.3(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 117.2(3) . . ?
C34 C35 C42 121.2(3) . . ?
C30 C35 C42 121.6(3) . . ?
C41 C36 C37 119.7(3) . . ?
C41 C36 C31 120.6(3) . . ?
C37 C36 C31 119.7(3) . . ?
C38 C37 C36 118.4(3) . . ?
C38 C37 C48 118.9(3) . . ?
C36 C37 C48 122.6(3) . . ?
C39 C38 C37 122.5(3) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 118.0(3) . . ?
C38 C39 C49 121.0(3) . . ?
C40 C39 C49 121.0(4) . . ?
C39 C40 C41 122.1(3) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C36 119.1(3) . . ?
C40 C41 C50 118.4(3) . . ?
C36 C41 C50 122.4(3) . . ?
C43 C42 C47 120.0(3) . . ?
C43 C42 C35 121.0(3) . . ?
C47 C42 C35 119.0(3) . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 C51 120.6(3) . . ?
C42 C43 C51 120.3(3) . . ?
C43 C44 C45 122.4(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C46 117.7(3) . . ?
C44 C45 C52 121.3(3) . . ?
C46 C45 C52 121.0(3) . . ?
C45 C46 C47 122.2(3) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C42 118.6(3) . . ?
C46 C47 C53 120.9(3) . . ?
C42 C47 C53 120.4(3) . . ?
C37 C48 H48B 109.5 . . ?
C37 C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C48 H48A 109.5 . . ?
H48B C48 H48A 109.5 . . ?
H48C C48 H48A 109.5 . . ?
C39 C49 H49A 109.5 . . ?
C39 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C39 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C50 H50A 109.5 . . ?
C41 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
C41 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
C43 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C45 C52 H52C 109.5 . . ?
C45 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C45 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
N3 C54 C59 119.7(3) . . ?
N3 C54 C55 117.6(3) . . ?
C59 C54 C55 122.7(3) . . ?
C56 C55 C54 117.6(3) . . ?
C56 C55 C66 120.2(3) . . ?
C54 C55 C66 122.1(3) . . ?
C57 C56 C55 120.9(3) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C56 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 121.4(3) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C58 117.1(3) . . ?
C54 C59 C60 124.1(3) . . ?
C58 C59 C60 118.8(3) . . ?
C65 C60 C61 120.0(3) . . ?
C65 C60 C59 120.6(3) . . ?
C61 C60 C59 119.1(3) . . ?
C62 C61 C60 119.1(3) . . ?
C62 C61 C77 119.6(3) . . ?
C60 C61 C77 121.4(3) . . ?
C63 C62 C61 122.0(3) . . ?
C63 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C64 C63 C62 117.6(3) . . ?
C64 C63 C76 120.9(3) . . ?
C62 C63 C76 121.5(3) . . ?
C65 C64 C63 122.7(3) . . ?
C65 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
C64 C65 C60 118.5(3) . . ?
C64 C65 C75 119.1(3) . . ?
C60 C65 C75 122.5(3) . . ?
C71 C66 C67 119.9(3) . . ?
C71 C66 C55 120.3(3) . . ?
C67 C66 C55 119.8(3) . . ?
C68 C67 C66 118.9(3) . . ?
C68 C67 C72 120.4(3) . . ?
C66 C67 C72 120.7(3) . . ?
C69 C68 C67 122.4(3) . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C68 C69 C70 117.7(3) . . ?
C68 C69 C73 122.0(3) . . ?
C70 C69 C73 120.3(3) . . ?
C69 C70 C71 122.4(3) . . ?
C69 C70 H70 118.8 . . ?
C71 C70 H70 118.8 . . ?
C70 C71 C66 118.6(3) . . ?
C70 C71 C74 119.9(3) . . ?
C66 C71 C74 121.4(3) . . ?
C67 C72 H72C 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72C C72 H72B 109.5 . . ?
C67 C72 H72A 109.5 . . ?
H72C C72 H72A 109.5 . . ?
H72B C72 H72A 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
H74C C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74C C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C65 C75 H75C 109.5 . . ?
C65 C75 H75B 109.5 . . ?
H75C C75 H75B 109.5 . . ?
C65 C75 H75A 109.5 . . ?
H75C C75 H75A 109.5 . . ?
H75B C75 H75A 109.5 . . ?
C63 C76 H76B 109.5 . . ?
C63 C76 H76A 109.5 . . ?
H76B C76 H76A 109.5 . . ?
C63 C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
C61 C77 H77B 109.5 . . ?
C61 C77 H77A 109.5 . . ?
H77B C77 H77A 109.5 . . ?
C61 C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
C2S O1S C2S 179.996(3) 3_877 . ?
C2S O1S C2SB 46.0(5) 3_877 3_877 ?
C2S O1S C2SB 134.0(5) . 3_877 ?
C2S O1S C2SB 134.0(5) 3_877 . ?
C2S O1S C2SB 46.0(5) . . ?
C2SB O1S C2SB 179.997(3) 3_877 . ?
C2SB C1SB H1SD 109.5 . . ?
C2SB C1SB H1SE 109.5 . . ?
H1SD C1SB H1SE 109.5 . . ?
C2SB C1SB H1SF 109.5 . . ?
H1SD C1SB H1SF 109.5 . . ?
H1SE C1SB H1SF 109.5 . . ?
O1S C2S C1S 117.8(9) . . ?
O1S C2S H2SA 107.9 . . ?
C1S C2S H2SA 107.9 . . ?
O1S C2S H2SB 107.9 . . ?
C1S C2S H2SB 107.9 . . ?
H2SA C2S H2SB 107.2 . . ?
O1S C2SB C1SB 120.7(8) . . ?
O1S C2SB H2SC 107.2 . . ?
C1SB C2SB H2SC 107.2 . . ?
O1S C2SB H2SD 107.2 . . ?
C1SB C2SB H2SD 107.2 . . ?
H2SC C2SB H2SD 106.8 . . ?
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 Mn2 2.5200(6) . ?
Br1B Mn2 2.405(9) . ?
Mn2 C4 1.821(6) . ?
Mn2 C2 1.835(3) . ?
Mn2 C1 1.893(3) . ?
Mn2 C3 1.895(3) . ?
Mn2 C5 1.924(4) . ?
O1 C4 1.197(7) . ?
O2 C5 1.055(4) . ?
N1 C1 1.166(4) . ?
N1 C6 1.392(4) . ?
N2 C2 1.173(4) . ?
N2 C30 1.393(4) . ?
N3 C3 1.176(4) . ?
N3 C54 1.395(4) . ?
C6 C11 1.398(4) . ?
C6 C7 1.404(4) . ?
C7 C8 1.392(4) . ?
C7 C18 1.491(4) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.491(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.401(4) . ?
C13 C14 1.390(4) . ?
C13 C29 1.500(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 C28 1.503(4) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C27 1.509(4) . ?
C18 C23 1.401(4) . ?
C18 C19 1.405(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.505(4) . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(5) . ?
C21 C25 1.504(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C26 1.511(4) . ?
C24 H24C 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26A 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28A 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C35 1.398(4) . ?
C30 C31 1.400(4) . ?
C31 C32 1.389(4) . ?
C31 C36 1.492(4) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C42 1.484(4) . ?
C36 C41 1.404(4) . ?
C36 C37 1.411(4) . ?
C37 C38 1.392(5) . ?
C37 C48 1.504(5) . ?
C38 C39 1.379(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(5) . ?
C39 C49 1.509(5) . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C50 1.504(4) . ?
C42 C43 1.399(4) . ?
C42 C47 1.400(4) . ?
C43 C44 1.381(5) . ?
C43 C51 1.503(4) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(5) . ?
C45 C52 1.508(5) . ?
C46 C47 1.391(5) . ?
C46 H46 0.9500 . ?
C47 C53 1.503(5) . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 H48A 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50B 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52A 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C59 1.396(4) . ?
C54 C55 1.399(4) . ?
C55 C56 1.391(4) . ?
C55 C66 1.493(4) . ?
C56 C57 1.383(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.374(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.496(4) . ?
C60 C65 1.403(4) . ?
C60 C61 1.404(4) . ?
C61 C62 1.389(5) . ?
C61 C77 1.511(4) . ?
C62 C63 1.387(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(4) . ?
C63 C76 1.505(5) . ?
C64 C65 1.387(4) . ?
C64 H64 0.9500 . ?
C65 C75 1.500(4) . ?
C66 C71 1.399(4) . ?
C66 C67 1.404(4) . ?
C67 C68 1.382(5) . ?
C67 C72 1.508(5) . ?
C68 C69 1.379(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(5) . ?
C69 C73 1.506(5) . ?
C70 C71 1.388(4) . ?
C70 H70 0.9500 . ?
C71 C74 1.507(4) . ?
C72 H72C 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72A 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77C 0.9800 . ?
O1S C2S 1.213(8) 3_877 ?
O1S C2S 1.213(8) . ?
O1S C2SB 1.392(10) 3_877 ?
O1S C2SB 1.392(10) . ?
C1S C2S 1.485(11) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1SB C2SB 1.497(11) . ?
C1SB H1SD 0.9800 . ?
C1SB H1SE 0.9800 . ?
C1SB H1SF 0.9800 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2SB H2SC 0.9900 . ?
C2SB H2SD 0.9900 . ?
