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#$Date: 2024-12-06 21:03:36 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717098.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_7717098
loop_
_publ_author_name
'Ward, Daniel J.'
'Marseglia, Margot'
'Saccomando, Daniel J.'
'Walker, Gary'
'Mansell, Stephen M.'
_publ_section_title
;
 Manganese 2-phosphinophosphinine precatalysts for methanol/ethanol
 upgrading to isobutanol.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16598
_journal_page_last               16609
_journal_paper_doi               10.1039/d4dt02142h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C24 H24 Br Mn O3 P2 Si), C7 H8, C3 H7'
_chemical_formula_sum            'C58 H63 Br2 Mn2 O6 P4 Si2'
_chemical_formula_weight         1305.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.7600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.5632(9)
_cell_length_b                   14.5689(3)
_cell_length_c                   19.2839(3)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      69.86
_cell_measurement_theta_min      3.20
_cell_volume                     12149.6(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      111.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            104426
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.065
_diffrn_reflns_theta_min         3.201
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.673
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1369 before and 0.0803 after correction. The Ratio of minimum to maximum transmission is 0.7409. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             5336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0655P)²+84.8903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8998
_reflns_number_total             11534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02142h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7717098--7717101.cif.'
_cod_database_code               7717098
_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   0.776
_shelx_estimated_absorpt_t_min   0.380
_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
2. Rigid bond restraints
 Br2A, Br2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Br2A \\sim Br2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 Br2B, Mn2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Br2B)=1-FVAR(1)
 Sof(Br2A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C3(H3), C4(H4), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C)
;
_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'
'-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
Br2A Br 0.38597(2) 1.03661(4) 0.54475(4) 0.0433(2) Uani 0.894(2) 1 d . U P . .
Br2B Br 0.4203(2) 0.7837(6) 0.7205(6) 0.041(2) Uani 0.106(2) 1 d . U P . .
Mn2 Mn 0.39713(2) 0.89831(6) 0.62736(4) 0.03145(19) Uani 1 1 d . U . . .
P3 P 0.38754(3) 0.98024(9) 0.71723(7) 0.0333(3) Uani 1 1 d . . . . .
P4 P 0.34334(3) 0.89318(8) 0.60824(6) 0.0274(3) Uani 1 1 d . . . . .
Si2 Si 0.44197(4) 1.06466(17) 0.84987(10) 0.0666(6) Uani 1 1 d . . . . .
O4 O 0.39143(10) 0.7819(3) 0.4984(2) 0.0577(11) Uani 1 1 d . . . . .
O5 O 0.46238(9) 0.9472(3) 0.6572(2) 0.0573(11) Uani 1 1 d . . . . .
O6 O 0.41997(16) 0.7365(5) 0.7247(4) 0.070(2) Uani 1 1 d . . . . .
C25 C 0.34847(11) 0.9665(3) 0.6886(3) 0.0278(9) Uani 1 1 d . . . . .
C26 C 0.33011(11) 1.0019(3) 0.7258(2) 0.0289(10) Uani 1 1 d . . . . .
C27 C 0.34456(12) 1.0534(3) 0.7903(3) 0.0348(11) Uani 1 1 d . . . . .
H27 H 0.331707 1.079230 0.813700 0.042 Uiso 1 1 calc R . . . .
C28 C 0.37614(13) 1.0704(4) 0.8236(3) 0.0426(13) Uani 1 1 d . . . . .
H28 H 0.382708 1.105636 0.868167 0.051 Uiso 1 1 calc R . . . .
C29 C 0.39941(12) 1.0412(4) 0.7987(3) 0.0398(12) Uani 1 1 d . . . . .
C30 C 0.29565(11) 0.9844(4) 0.6985(3) 0.0341(11) Uani 1 1 d . . . . .
H30A H 0.286564 0.992580 0.644215 0.051 Uiso 1 1 calc GR . . . .
H30B H 0.286151 1.027819 0.722441 0.051 Uiso 1 1 calc GR . . . .
H30C H 0.291936 0.921534 0.711159 0.051 Uiso 1 1 calc GR . . . .
C31 C 0.31627(11) 0.9472(3) 0.5247(2) 0.0272(9) Uani 1 1 d . . . . .
C32 C 0.30558(12) 1.0366(3) 0.5260(3) 0.0338(11) Uani 1 1 d . . . . .
H32 H 0.311880 1.070142 0.571446 0.041 Uiso 1 1 calc R . . . .
C33 C 0.28555(12) 1.0759(4) 0.4598(3) 0.0399(12) Uani 1 1 d . . . . .
H33 H 0.278294 1.136715 0.460453 0.048 Uiso 1 1 calc R . . . .
C34 C 0.27614(12) 1.0280(4) 0.3937(3) 0.0372(12) Uani 1 1 d . . . . .
H34 H 0.262180 1.055110 0.349113 0.045 Uiso 1 1 calc R . . . .
C35 C 0.28723(12) 0.9397(4) 0.3925(3) 0.0371(12) Uani 1 1 d . . . . .
H35 H 0.281046 0.906835 0.346781 0.044 Uiso 1 1 calc R . . . .
C36 C 0.30718(11) 0.8993(3) 0.4574(3) 0.0329(10) Uani 1 1 d . . . . .
H36 H 0.314686 0.838929 0.456116 0.039 Uiso 1 1 calc R . . . .
C37 C 0.32283(11) 0.7905(3) 0.6193(2) 0.0306(10) Uani 1 1 d . . . . .
C38 C 0.29060(12) 0.7868(3) 0.5897(3) 0.0340(11) Uani 1 1 d . . . . .
H38 H 0.279093 0.836474 0.560595 0.041 Uiso 1 1 calc R . . . .
C39 C 0.27532(12) 0.7110(4) 0.6025(3) 0.0373(11) Uani 1 1 d . . . . .
H39 H 0.253367 0.708644 0.581906 0.045 Uiso 1 1 calc R . . . .
C40 C 0.29202(13) 0.6384(3) 0.6453(3) 0.0372(12) Uani 1 1 d . . . . .
H40 H 0.281579 0.586297 0.654132 0.045 Uiso 1 1 calc R . . . .
C41 C 0.32381(13) 0.6425(4) 0.6748(3) 0.0407(12) Uani 1 1 d . . . . .
H41 H 0.335268 0.593250 0.704587 0.049 Uiso 1 1 calc R . . . .
C42 C 0.33932(12) 0.7178(3) 0.6616(3) 0.0364(11) Uani 1 1 d . . . . .
H42 H 0.361285 0.719390 0.681528 0.044 Uiso 1 1 calc R . . . .
C43 C 0.46337(17) 0.9543(7) 0.8570(4) 0.096(3) Uani 1 1 d . . . . .
H43A H 0.460494 0.932456 0.806767 0.144 Uiso 1 1 calc GR . . . .
H43B H 0.455391 0.908385 0.882357 0.144 Uiso 1 1 calc GR . . . .
H43C H 0.485435 0.964276 0.885491 0.144 Uiso 1 1 calc GR . . . .
C44 C 0.4534(2) 1.1488(8) 0.7931(5) 0.110(4) Uani 1 1 d . . . . .
H44A H 0.447760 1.125220 0.742151 0.165 Uiso 1 1 calc GR . . . .
H44B H 0.475749 1.158795 0.815204 0.165 Uiso 1 1 calc GR . . . .
H44C H 0.442609 1.206983 0.791742 0.165 Uiso 1 1 calc GR . . . .
C45 C 0.44780(16) 1.1053(6) 0.9448(4) 0.074(2) Uani 1 1 d . . . . .
H45A H 0.469902 1.115412 0.972811 0.111 Uiso 1 1 calc GR . . . .
H45B H 0.440026 1.059159 0.970400 0.111 Uiso 1 1 calc GR . . . .
H45C H 0.436566 1.163068 0.941532 0.111 Uiso 1 1 calc GR . . . .
C46 C 0.39330(12) 0.8256(4) 0.5450(3) 0.0374(12) Uani 1 1 d . . . . .
C47 C 0.43772(13) 0.9287(4) 0.6461(3) 0.0413(12) Uani 1 1 d . . . . .
C48 C 0.40975(19) 0.7992(6) 0.6877(5) 0.0474(19) Uani 1 1 d . . . . .
Br1 Br 0.29239(2) 0.52783(3) 0.28835(3) 0.03497(14) Uani 1 1 d . . . . .
Mn1 Mn 0.32935(2) 0.54479(5) 0.42153(4) 0.02897(18) Uani 1 1 d . . . . .
P1 P 0.36387(3) 0.45189(9) 0.39438(7) 0.0325(3) Uani 1 1 d . . . . .
P2 P 0.31990(3) 0.38883(8) 0.43835(6) 0.0279(3) Uani 1 1 d . . . . .
Si1 Si 0.42196(4) 0.52118(13) 0.36051(10) 0.0545(4) Uani 1 1 d . . . . .
O1 O 0.27533(10) 0.6064(3) 0.4551(2) 0.0574(11) Uani 1 1 d . . . . .
O2 O 0.33756(10) 0.7297(3) 0.3666(2) 0.0531(10) Uani 1 1 d . . . . .
O3 O 0.37321(9) 0.5798(3) 0.5748(2) 0.0456(9) Uani 1 1 d . . . . .
C1 C 0.34789(11) 0.3468(3) 0.4009(3) 0.0323(10) Uani 1 1 d . . . . .
C2 C 0.35668(12) 0.2619(3) 0.3806(3) 0.0368(11) Uani 1 1 d . . . . .
C3 C 0.38285(14) 0.2627(4) 0.3603(3) 0.0473(14) Uani 1 1 d . . . . .
H3 H 0.389142 0.205151 0.347544 0.057 Uiso 1 1 calc R . . . .
C4 C 0.40041(12) 0.3385(4) 0.3569(3) 0.0466(14) Uani 1 1 d . . . . .
H4 H 0.418193 0.326710 0.345254 0.056 Uiso 1 1 calc R . . . .
C5 C 0.39467(12) 0.4310(4) 0.3687(3) 0.0407(12) Uani 1 1 d . . . . .
C6 C 0.33931(15) 0.1753(4) 0.3767(3) 0.0473(14) Uani 1 1 d . . . . .
H6A H 0.353813 0.126059 0.401597 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.328082 0.158788 0.324288 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.324577 0.183833 0.401569 0.071 Uiso 1 1 calc GR . . . .
C7 C 0.28272(11) 0.3351(3) 0.3889(3) 0.0296(10) Uani 1 1 d . . . . .
C8 C 0.27514(12) 0.3044(3) 0.3157(3) 0.0329(11) Uani 1 1 d . . . . .
H8 H 0.289569 0.311096 0.291807 0.039 Uiso 1 1 calc R . . . .
C9 C 0.24686(12) 0.2643(3) 0.2779(3) 0.0359(11) Uani 1 1 d . . . . .
H9 H 0.242100 0.242404 0.228535 0.043 Uiso 1 1 calc R . . . .
C10 C 0.22538(12) 0.2557(3) 0.3110(3) 0.0368(11) Uani 1 1 d . . . . .
H10 H 0.205929 0.227814 0.284736 0.044 Uiso 1 1 calc R . . . .
C11 C 0.23240(12) 0.2882(3) 0.3833(3) 0.0354(11) Uani 1 1 d . . . . .
H11 H 0.217529 0.283242 0.406046 0.043 Uiso 1 1 calc R . . . .
C12 C 0.26076(11) 0.3276(3) 0.4221(3) 0.0313(10) Uani 1 1 d . . . . .
H12 H 0.265377 0.349633 0.471449 0.038 Uiso 1 1 calc R . . . .
C13 C 0.33149(11) 0.3478(3) 0.5339(3) 0.0302(10) Uani 1 1 d . . . . .
C14 C 0.34743(12) 0.2656(3) 0.5575(3) 0.0355(11) Uani 1 1 d . . . . .
H14 H 0.352214 0.228475 0.522799 0.043 Uiso 1 1 calc R . . . .
C15 C 0.35635(13) 0.2375(4) 0.6312(3) 0.0388(12) Uani 1 1 d . . . . .
H15 H 0.367337 0.181562 0.646617 0.047 Uiso 1 1 calc R . . . .
C16 C 0.34942(13) 0.2902(4) 0.6820(3) 0.0411(12) Uani 1 1 d . . . . .
H16 H 0.355415 0.270289 0.732287 0.049 Uiso 1 1 calc R . . . .
C17 C 0.33385(13) 0.3713(4) 0.6600(3) 0.0405(12) Uani 1 1 d . . . . .
H17 H 0.329101 0.407522 0.695287 0.049 Uiso 1 1 calc R . . . .
C18 C 0.32489(12) 0.4014(3) 0.5863(3) 0.0339(11) Uani 1 1 d . . . . .
H18 H 0.314320 0.458172 0.571734 0.041 Uiso 1 1 calc R . . . .
C19 C 0.41045(19) 0.6360(5) 0.3837(5) 0.079(2) Uani 1 1 d . . . . .
H19A H 0.423000 0.683479 0.372523 0.119 Uiso 1 1 calc GR . . . .
H19B H 0.413754 0.638133 0.436933 0.119 Uiso 1 1 calc GR . . . .
H19C H 0.388552 0.646787 0.353958 0.119 Uiso 1 1 calc GR . . . .
C20 C 0.46060(18) 0.4910(8) 0.4293(7) 0.121(4) Uani 1 1 d . . . . .
H20A H 0.475181 0.540634 0.432024 0.182 Uiso 1 1 calc GR . . . .
H20B H 0.467767 0.434112 0.413810 0.182 Uiso 1 1 calc GR . . . .
H20C H 0.459334 0.482175 0.478449 0.182 Uiso 1 1 calc GR . . . .
C21 C 0.4200(3) 0.5211(6) 0.2633(5) 0.094(3) Uani 1 1 d . . . . .
H21A H 0.434400 0.566840 0.257749 0.142 Uiso 1 1 calc GR . . . .
H21B H 0.398907 0.536144 0.229690 0.142 Uiso 1 1 calc GR . . . .
H21C H 0.425600 0.460152 0.250862 0.142 Uiso 1 1 calc GR . . . .
C22 C 0.29587(13) 0.5848(4) 0.4424(3) 0.0382(12) Uani 1 1 d . . . . .
C23 C 0.33564(13) 0.6592(4) 0.3891(3) 0.0393(12) Uani 1 1 d . . . . .
C24 C 0.35592(13) 0.5645(4) 0.5153(3) 0.0373(12) Uani 1 1 d . . . . .
C49 C 0.4551(2) 0.7370(7) 0.0682(6) 0.090(3) Uani 1 1 d . . . . .
C50 C 0.4280(2) 0.7098(7) 0.0681(5) 0.091(3) Uani 1 1 d . . . . .
H50 H 0.411032 0.751026 0.049863 0.109 Uiso 1 1 calc R . . . .
C51 C 0.4231(2) 0.6263(7) 0.0925(5) 0.094(3) Uani 1 1 d . . . . .
H51 H 0.403055 0.610229 0.090731 0.113 Uiso 1 1 calc R . . . .
C52 C 0.4468(3) 0.5655(10) 0.1195(9) 0.152(6) Uani 1 1 d . . . . .
H52 H 0.442948 0.504759 0.131679 0.182 Uiso 1 1 calc R . . . .
C53 C 0.4756(4) 0.5915(11) 0.1290(13) 0.224(10) Uani 1 1 d . . . . .
H53 H 0.492712 0.552891 0.154818 0.269 Uiso 1 1 calc R . . . .
C54 C 0.4804(3) 0.6784(9) 0.0997(9) 0.150(5) Uani 1 1 d . . . . .
H54 H 0.500337 0.695731 0.101735 0.180 Uiso 1 1 calc R . . . .
C55 C 0.4593(2) 0.8276(8) 0.0369(7) 0.128(4) Uani 1 1 d . . . . .
H55A H 0.439331 0.849240 0.001450 0.192 Uiso 1 1 calc GR . . . .
H55B H 0.473802 0.820729 0.011158 0.192 Uiso 1 1 calc GR . . . .
H55C H 0.467548 0.872168 0.077531 0.192 Uiso 1 1 calc GR . . . .
C56 C 0.5050(6) 0.6916(15) 0.8489(9) 0.258(13) Uani 1 1 d . . . . .
H56A H 0.495152 0.631611 0.849792 0.310 Uiso 1 1 calc R . . . .
H56B H 0.488050 0.736971 0.838629 0.310 Uiso 1 1 calc R . . . .
C57 C 0.5084(3) 0.6886(16) 0.7882(7) 0.217(10) Uani 1 1 d . . . . .
H57A H 0.521136 0.632611 0.794188 0.261 Uiso 1 1 calc R . . . .
H57B H 0.522933 0.739984 0.793333 0.261 Uiso 1 1 calc R . . . .
C58 C 0.5205(4) 0.7053(12) 0.9177(9) 0.196(8) Uani 1 1 d . . . . .
H58A H 0.529126 0.767484 0.924669 0.294 Uiso 1 1 calc GR . . . .
H58B H 0.537390 0.660506 0.935447 0.294 Uiso 1 1 calc GR . . . .
H58C H 0.507028 0.698330 0.946140 0.294 Uiso 1 1 calc GR . . . .
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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
O6 Br2B Mn2 139.0(15) . . ?
C48 Br2B Mn2 26.1(11) . . ?
C48 Br2B O6 113(2) . . ?
Br2B Mn2 Br2A 165.5(2) . . ?
P3 Mn2 Br2A 90.54(5) . . ?
P3 Mn2 Br2B 87.5(2) . . ?
P3 Mn2 P4 69.21(5) . . ?
P4 Mn2 Br2A 88.20(4) . . ?
P4 Mn2 Br2B 104.43(19) . . ?
C46 Mn2 Br2A 89.04(16) . . ?
C46 Mn2 Br2B 96.7(3) . . ?
C46 Mn2 P3 164.20(16) . . ?
C46 Mn2 P4 94.98(16) . . ?
C47 Mn2 Br2A 83.54(18) . . ?
C47 Mn2 Br2B 82.8(3) . . ?
C47 Mn2 P3 101.57(17) . . ?
C47 Mn2 P4 167.62(19) . . ?
C47 Mn2 C46 94.1(2) . . ?
C48 Mn2 Br2A 173.4(2) . . ?
C48 Mn2 Br2B 9.5(4) . . ?
C48 Mn2 P3 92.2(3) . . ?
C48 Mn2 P4 98.4(2) . . ?
C48 Mn2 C46 90.0(3) . . ?
C48 Mn2 C47 90.0(3) . . ?
Mn2 P3 P4 57.40(4) . . ?
C25 P3 Mn2 100.24(16) . . ?
C25 P3 P4 42.86(15) . . ?
C25 P3 C29 107.6(2) . . ?
C29 P3 Mn2 152.03(19) . . ?
C29 P3 P4 150.19(19) . . ?
Mn2 P4 P3 53.39(4) . . ?
C25 P4 Mn2 92.91(15) . . ?
C25 P4 P3 39.53(15) . . ?
C25 P4 C37 106.8(2) . . ?
C31 P4 Mn2 117.75(15) . . ?
C31 P4 P3 125.05(16) . . ?
C31 P4 C25 109.2(2) . . ?
C31 P4 C37 103.7(2) . . ?
C37 P4 Mn2 124.72(16) . . ?
C37 P4 P3 125.65(15) . . ?
C43 Si2 C29 108.1(3) . . ?
C44 Si2 C29 106.6(4) . . ?
C44 Si2 C43 110.6(5) . . ?
C45 Si2 C29 108.5(3) . . ?
C45 Si2 C43 109.0(4) . . ?
C45 Si2 C44 113.9(4) . . ?
Br2B O6 C48 32.9(11) . . ?
P3 C25 P4 97.6(2) . . ?
C26 C25 P3 124.8(4) . . ?
C26 C25 P4 137.5(4) . . ?
C25 C26 C30 121.9(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C30 120.0(4) . . ?
C28 C27 C26 125.8(5) . . ?
C27 C28 C29 127.4(5) . . ?
P3 C29 Si2 119.6(3) . . ?
C28 C29 P3 116.4(4) . . ?
C28 C29 Si2 124.0(4) . . ?
C32 C31 P4 121.5(4) . . ?
C36 C31 P4 118.7(4) . . ?
C36 C31 C32 119.8(4) . . ?
C33 C32 C31 119.2(5) . . ?
C34 C33 C32 121.0(5) . . ?
C33 C34 C35 119.5(5) . . ?
C36 C35 C34 120.6(5) . . ?
C35 C36 C31 119.9(5) . . ?
C38 C37 P4 120.9(4) . . ?
C42 C37 P4 119.7(4) . . ?
C42 C37 C38 119.3(5) . . ?
C39 C38 C37 120.3(5) . . ?
C38 C39 C40 120.1(5) . . ?
C41 C40 C39 119.5(5) . . ?
C40 C41 C42 120.8(5) . . ?
C37 C42 C41 120.0(5) . . ?
O4 C46 Mn2 178.3(6) . . ?
O5 C47 Mn2 179.6(5) . . ?
Br2B C48 Mn2 144.4(15) . . ?
Br2B C48 O6 33.6(12) . . ?
O6 C48 Mn2 174.3(7) . . ?
P1 Mn1 Br1 88.93(4) . . ?
P1 Mn1 P2 69.34(5) . . ?
P2 Mn1 Br1 87.35(4) . . ?
C22 Mn1 Br1 86.56(15) . . ?
C22 Mn1 P1 162.32(17) . . ?
C22 Mn1 P2 93.37(17) . . ?
C23 Mn1 Br1 82.95(16) . . ?
C23 Mn1 P1 104.04(17) . . ?
C23 Mn1 P2 168.42(16) . . ?
C23 Mn1 C22 92.4(2) . . ?
C24 Mn1 Br1 176.37(17) . . ?
C24 Mn1 P1 92.54(17) . . ?
C24 Mn1 P2 96.27(17) . . ?
C24 Mn1 C22 93.0(2) . . ?
C24 Mn1 C23 93.5(2) . . ?
Mn1 P1 P2 56.30(4) . . ?
C1 P1 Mn1 98.52(16) . . ?
C1 P1 P2 42.72(16) . . ?
C5 P1 Mn1 154.3(2) . . ?
C5 P1 P2 149.4(2) . . ?
C5 P1 C1 107.1(3) . . ?
Mn1 P2 P1 54.36(4) . . ?
C1 P2 Mn1 94.12(17) . . ?
C1 P2 P1 40.22(16) . . ?
C1 P2 C7 109.4(2) . . ?
C1 P2 C13 107.8(2) . . ?
C7 P2 Mn1 122.22(16) . . ?
C7 P2 P1 132.83(15) . . ?
C7 P2 C13 104.9(2) . . ?
C13 P2 Mn1 117.07(16) . . ?
C13 P2 P1 117.59(16) . . ?
C19 Si1 C5 110.2(3) . . ?
C20 Si1 C5 106.4(4) . . ?
C20 Si1 C19 109.4(5) . . ?
C21 Si1 C5 107.8(3) . . ?
C21 Si1 C19 109.6(4) . . ?
C21 Si1 C20 113.4(5) . . ?
P1 C1 P2 97.1(2) . . ?
C2 C1 P1 125.7(4) . . ?
C2 C1 P2 137.3(4) . . ?
C1 C2 C3 116.2(5) . . ?
C1 C2 C6 123.6(5) . . ?
C3 C2 C6 120.1(5) . . ?
C4 C3 C2 127.1(5) . . ?
C3 C4 C5 127.0(5) . . ?
P1 C5 Si1 124.6(3) . . ?
C4 C5 P1 116.6(4) . . ?
C4 C5 Si1 118.7(4) . . ?
C8 C7 P2 120.3(4) . . ?
C8 C7 C12 119.0(4) . . ?
C12 C7 P2 120.7(3) . . ?
C9 C8 C7 120.3(4) . . ?
C8 C9 C10 120.7(4) . . ?
C9 C10 C11 119.5(5) . . ?
C12 C11 C10 120.5(5) . . ?
C11 C12 C7 120.0(4) . . ?
C14 C13 P2 122.4(4) . . ?
C14 C13 C18 118.5(4) . . ?
C18 C13 P2 119.1(4) . . ?
C15 C14 C13 120.7(5) . . ?
C16 C15 C14 120.4(5) . . ?
C17 C16 C15 119.9(5) . . ?
C16 C17 C18 120.7(5) . . ?
C17 C18 C13 119.8(5) . . ?
O1 C22 Mn1 177.9(5) . . ?
O2 C23 Mn1 175.7(5) . . ?
O3 C24 Mn1 177.8(5) . . ?
C50 C49 C54 117.9(10) . . ?
C50 C49 C55 122.2(9) . . ?
C54 C49 C55 119.9(9) . . ?
C49 C50 C51 123.6(10) . . ?
C50 C51 C52 120.0(10) . . ?
C53 C52 C51 119.9(14) . . ?
C52 C53 C54 119.1(14) . . ?
C49 C54 C53 118.8(11) . . ?
C57 C56 C58 140(2) . . ?
C56 C57 C57 142(2) . 2_656 ?
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
Br2A Mn2 2.5009(10) . ?
Br2B Mn2 2.396(9) . ?
Br2B O6 0.694(9) . ?
Br2B C48 0.681(9) . ?
Mn2 P3 2.2805(14) . ?
Mn2 P4 2.3934(14) . ?
Mn2 C46 1.861(6) . ?
Mn2 C47 1.842(6) . ?
Mn2 C48 1.809(9) . ?
P3 P4 2.6561(17) . ?
P3 C25 1.706(5) . ?
P3 C29 1.708(5) . ?
P4 C25 1.823(5) . ?
P4 C31 1.817(5) . ?
P4 C37 1.829(5) . ?
Si2 C29 1.889(6) . ?
Si2 C43 1.869(9) . ?
Si2 C44 1.848(10) . ?
Si2 C45 1.846(6) . ?
O4 C46 1.079(6) . ?
O5 C47 1.121(6) . ?
O6 C48 1.149(10) . ?
C25 C26 1.403(6) . ?
C26 C27 1.395(7) . ?
C26 C30 1.513(7) . ?
C27 C28 1.391(7) . ?
C28 C29 1.404(7) . ?
C31 C32 1.397(7) . ?
C31 C36 1.394(6) . ?
C32 C33 1.394(7) . ?
C33 C34 1.376(7) . ?
C34 C35 1.389(8) . ?
C35 C36 1.384(7) . ?
C37 C38 1.395(7) . ?
C37 C42 1.383(7) . ?
C38 C39 1.385(7) . ?
C39 C40 1.389(7) . ?
C40 C41 1.376(8) . ?
C41 C42 1.389(7) . ?
Br1 Mn1 2.5183(9) . ?
Mn1 P1 2.3050(14) . ?
Mn1 P2 2.3597(14) . ?
Mn1 C22 1.844(6) . ?
Mn1 C23 1.842(6) . ?
Mn1 C24 1.796(6) . ?
P1 P2 2.6538(17) . ?
P1 C1 1.727(5) . ?
P1 C5 1.708(5) . ?
P2 C1 1.814(5) . ?
P2 C7 1.815(5) . ?
P2 C13 1.819(5) . ?
Si1 C5 1.875(6) . ?
Si1 C19 1.861(8) . ?
Si1 C20 1.850(9) . ?
Si1 C21 1.842(8) . ?
O1 C22 1.116(6) . ?
O2 C23 1.131(6) . ?
O3 C24 1.152(6) . ?
C1 C2 1.404(7) . ?
C2 C3 1.412(8) . ?
C2 C6 1.486(8) . ?
C3 C4 1.391(9) . ?
C4 C5 1.409(8) . ?
C7 C8 1.396(6) . ?
C7 C12 1.398(7) . ?
C8 C9 1.376(7) . ?
C9 C10 1.377(7) . ?
C10 C11 1.391(7) . ?
C11 C12 1.379(7) . ?
C13 C14 1.393(7) . ?
C13 C18 1.398(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.373(7) . ?
C16 C17 1.370(8) . ?
C17 C18 1.395(7) . ?
C49 C50 1.322(11) . ?
C49 C54 1.398(14) . ?
C49 C55 1.494(14) . ?
C50 C51 1.353(13) . ?
C51 C52 1.360(15) . ?
C52 C53 1.340(18) . ?
C53 C54 1.437(18) . ?
C56 C57 1.239(18) . ?
C56 C58 1.270(18) . ?
C57 C57 1.39(3) 2_656 ?
