#------------------------------------------------------------------------------
#$Date: 2021-09-21 02:05:21 +0300 (Tue, 21 Sep 2021) $
#$Revision: 269225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708370.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_7708370
loop_
_publ_author_name
'Hill, Anthony'
'Frogley, Benjamin'
'Welsh, Steven S.'
_publ_section_title
;
 Symmetric and Non-symmetric Anthracen-diyl Bis(alkylidynes)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02537F
_journal_year                    2021
_chemical_formula_moiety         'C52 H36 B2 Br2 N12 O4 Pd W2'
_chemical_formula_sum            'C52 H36 B2 Br2 N12 O4 Pd W2'
_chemical_formula_weight         1548.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.146(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5661(4)
_cell_length_b                   21.7317(7)
_cell_length_c                   22.2650(7)
_cell_measurement_reflns_used    7327
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.4940
_cell_measurement_theta_min      3.7380
_cell_volume                     5471.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  11.00   1.00   50.00    --   12.73 -77.00 -30.00   51
  2  ω    -13.00  52.00   1.00   50.00    --   12.73 -99.00-180.00   65
  3  ω      1.00  74.00   1.00   50.00    --   12.73  57.00 -90.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0618803000
_diffrn_orient_matrix_UB_12      0.0002470000
_diffrn_orient_matrix_UB_13      -0.0120716000
_diffrn_orient_matrix_UB_21      0.0099359000
_diffrn_orient_matrix_UB_22      -0.0089128000
_diffrn_orient_matrix_UB_23      -0.0291366000
_diffrn_orient_matrix_UB_31      -0.0033613000
_diffrn_orient_matrix_UB_32      -0.0313890000
_diffrn_orient_matrix_UB_33      0.0081610000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20915
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.230
_diffrn_reflns_theta_min         3.376
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         10985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+10.2201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8784
_reflns_number_total             10985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02537f2.cif
_cod_data_source_block           Compound_3a_CCDC1
_cod_database_code               7708370
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H36 B2 Br2 N12 O4 Pd W2'
_chemical_oxdiff_usercomment     c/e
_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.
;
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C47(H47), C49(H49), C21(H21), C25(H25), C6(H6), C24(H24),
 C26(H26), C52(H52), C50(H50), C48(H48), C46(H46), C22(H22), C19(H19), C23(H23),
  C42(H42), C51(H51), C32(H32), C44(H44), C16(H16), C45(H45), C7(H7), C33(H33),
 C13(H13), C34(H34), C9(H9), C8(H8), C39(H39), C15(H15), C35(H35), C40(H40),
 C41(H41), C14(H14)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_ins_header
;
TITL BF124A2_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073  11.566143  21.731707  22.264961  90.0000 102.1459  90.0000
ZERR    4.00   0.000418   0.000701   0.000721   0.0000   0.0033   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O Br Pd W
UNIT 208.00 144.00 8.00 48.00 16.00 8.00 4.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.900
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
W1 W 0.81104(2) 0.54117(2) 0.37667(2) 0.01708(7) Uani 1 1 d . . . . .
W2 W 0.83655(2) 0.76641(2) 0.26923(2) 0.02014(7) Uani 1 1 d . . . . .
Pd1 Pd 0.79452(4) 0.65473(2) 0.32027(2) 0.01923(11) Uani 1 1 d . . . . .
Br2 Br 0.30222(10) 0.58304(5) 0.06425(4) 0.0730(3) Uani 1 1 d . . . . .
Br1 Br 0.34076(12) 0.77582(5) 0.46434(6) 0.0926(4) Uani 1 1 d . . . . .
O2 O 0.9710(4) 0.5739(2) 0.2830(2) 0.0287(10) Uani 1 1 d . . . . .
N5 N 0.6874(4) 0.4843(2) 0.3107(2) 0.0179(11) Uani 1 1 d . . . . .
O4 O 1.0122(4) 0.7145(2) 0.3857(2) 0.0371(12) Uani 1 1 d . . . . .
O1 O 1.0283(4) 0.5931(2) 0.4732(2) 0.0385(12) Uani 1 1 d . . . . .
N1 N 0.9108(5) 0.4520(2) 0.3842(2) 0.0215(11) Uani 1 1 d . . . . .
N9 N 0.7444(5) 0.8310(2) 0.1979(2) 0.0246(12) Uani 1 1 d . . . . .
C2 C 0.9036(5) 0.5685(3) 0.3155(3) 0.0190(13) Uani 1 1 d . . . . .
N3 N 0.7284(4) 0.4924(2) 0.4443(2) 0.0204(11) Uani 1 1 d . . . . .
C27 C 0.7201(5) 0.7059(3) 0.2430(3) 0.0218(13) Uani 1 1 d . . . . .
C1 C 0.7145(6) 0.6103(3) 0.3839(3) 0.0236(14) Uani 1 1 d . . . . .
O3 O 0.9821(5) 0.7030(3) 0.1826(2) 0.0476(14) Uani 1 1 d . . . . .
N6 N 0.6540(4) 0.4261(2) 0.3251(2) 0.0211(11) Uani 1 1 d . . . . .
N2 N 0.8548(5) 0.3960(2) 0.3850(2) 0.0231(11) Uani 1 1 d . . . . .
N11 N 0.7659(5) 0.8351(2) 0.3270(2) 0.0223(11) Uani 1 1 d . . . . .
C28 C 0.9376(6) 0.7268(3) 0.3430(3) 0.0247(14) Uani 1 1 d . . . . .
N4 N 0.7007(5) 0.4316(2) 0.4399(2) 0.0233(12) Uani 1 1 d . . . . .
N12 N 0.7772(5) 0.8959(2) 0.3182(2) 0.0250(12) Uani 1 1 d . . . . .
N7 N 0.9792(5) 0.8382(2) 0.2775(2) 0.0237(12) Uani 1 1 d . . . . .
C3 C 0.9477(6) 0.5744(3) 0.4396(3) 0.0241(14) Uani 1 1 d . . . . .
N10 N 0.7527(5) 0.8936(2) 0.2053(2) 0.0270(12) Uani 1 1 d . . . . .
N8 N 0.9550(5) 0.8997(2) 0.2716(2) 0.0278(12) Uani 1 1 d . . . . .
C29 C 0.9281(6) 0.7251(3) 0.2150(3) 0.0327(16) Uani 1 1 d . . . . .
C4 C 0.6279(6) 0.6482(3) 0.4046(3) 0.0235(14) Uani 1 1 d . . . . .
C18 C 1.0247(6) 0.4396(3) 0.3843(3) 0.0253(14) Uani 1 1 d . . . . .
H18 H 1.082975 0.468871 0.383662 0.030 Uiso 1 1 calc R U . . .
C30 C 0.6224(6) 0.6736(3) 0.2021(3) 0.0252(15) Uani 1 1 d . . . . .
C20 C 0.9340(6) 0.3513(3) 0.3854(3) 0.0283(15) Uani 1 1 d . . . . .
H20 H 0.918073 0.309406 0.385696 0.034 Uiso 1 1 calc R U . . .
C47 C 0.6717(6) 0.8212(3) 0.1441(3) 0.0266(14) Uani 1 1 d . . . . .
H47 H 0.650493 0.782502 0.127613 0.032 Uiso 1 1 calc R U . . .
C49 C 0.6858(6) 0.9209(3) 0.1561(3) 0.0308(16) Uani 1 1 d . . . . .
H49 H 0.677184 0.963153 0.149971 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6992(6) 0.5120(3) 0.4960(3) 0.0261(14) Uani 1 1 d . . . . .
H21 H 0.707425 0.552294 0.510257 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5501(6) 0.4472(3) 0.2336(3) 0.0292(16) Uani 1 1 d . . . . .
H25 H 0.496605 0.444441 0.196113 0.035 Uiso 1 1 calc R U . . .
C43 C 0.6438(6) 0.6255(3) 0.1621(3) 0.0289(15) Uani 1 1 d . . . . .
C17 C 0.6628(7) 0.6929(3) 0.4517(3) 0.0296(16) Uani 1 1 d . . . . .
C5 C 0.5063(6) 0.6411(3) 0.3773(3) 0.0278(15) Uani 1 1 d . . . . .
C6 C 0.4667(6) 0.5977(3) 0.3299(3) 0.0321(16) Uani 1 1 d . . . . .
H6 H 0.521954 0.573329 0.316165 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6246(5) 0.4959(3) 0.2548(3) 0.0246(14) Uani 1 1 d . . . . .
H24 H 0.629856 0.531851 0.232897 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5717(6) 0.4038(3) 0.2792(3) 0.0276(15) Uani 1 1 d . . . . .
H26 H 0.535280 0.365540 0.278236 0.033 Uiso 1 1 calc R U . . .
C52 C 0.7372(6) 0.9270(3) 0.3621(3) 0.0326(16) Uani 1 1 d . . . . .
H52 H 0.736673 0.969599 0.366230 0.039 Uiso 1 1 calc R U . . .
C50 C 0.7180(6) 0.8284(3) 0.3757(3) 0.0302(15) Uani 1 1 d . . . . .
H50 H 0.700581 0.790795 0.391714 0.036 Uiso 1 1 calc R U . . .
C48 C 0.6318(6) 0.8760(3) 0.1159(3) 0.0333(17) Uani 1 1 d . . . . .
H48 H 0.579969 0.881493 0.078277 0.040 Uiso 1 1 calc R U . . .
C46 C 1.0572(6) 0.9301(3) 0.2774(3) 0.0364(17) Uani 1 1 d . . . . .
H46 H 1.064168 0.972657 0.275275 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6555(7) 0.4646(3) 0.5251(3) 0.0358(17) Uani 1 1 d . . . . .
H22 H 0.629961 0.466137 0.561998 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0420(6) 0.3766(3) 0.3854(3) 0.0336(16) Uani 1 1 d . . . . .
H19 H 1.112554 0.355818 0.386073 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6577(6) 0.4143(3) 0.4879(3) 0.0307(16) Uani 1 1 d . . . . .
H23 H 0.633121 0.374790 0.495270 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7573(8) 0.6025(3) 0.1630(3) 0.0376(18) Uani 1 1 d . . . . .
H42 H 0.821567 0.619964 0.189713 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5072(6) 0.6910(3) 0.2034(3) 0.0294(16) Uani 1 1 d . . . . .
C51 C 0.6975(7) 0.8857(3) 0.3994(3) 0.0392(18) Uani 1 1 d . . . . .
H51 H 0.664298 0.893952 0.433153 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5749(8) 0.7328(3) 0.4692(3) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.4828(6) 0.7355(3) 0.2464(3) 0.0313(16) Uani 1 1 d . . . . .
H32 H 0.545530 0.753448 0.273838 0.038 Uiso 1 1 calc R U . . .
C44 C 1.0954(6) 0.8329(3) 0.2876(3) 0.0359(17) Uani 1 1 d . . . . .
H44 H 1.135860 0.795723 0.294362 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7830(7) 0.7014(3) 0.4800(3) 0.0382(18) Uani 1 1 d . . . . .
H16 H 0.840269 0.675821 0.469703 0.046 Uiso 1 1 calc R U . . .
B2 B 0.8275(7) 0.9221(4) 0.2633(3) 0.0273(17) Uani 1 1 d . . . . .
C45 C 1.1497(7) 0.8899(3) 0.2870(3) 0.0402(18) Uani 1 1 d . . . . .
H45 H 1.229910 0.898521 0.291854 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3507(6) 0.5908(4) 0.3041(4) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.328054 0.562512 0.272513 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4575(8) 0.7239(4) 0.4412(4) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.5453(8) 0.5975(3) 0.1201(3) 0.041(2) Uani 1 1 d . . . . .
C33 C 0.3702(7) 0.7524(3) 0.2481(4) 0.0408(19) Uani 1 1 d . . . . .
H33 H 0.356090 0.780740 0.277021 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6146(10) 0.7802(4) 0.5132(4) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.560112 0.806669 0.524981 0.067 Uiso 1 1 calc R U . . .
B1 B 0.7209(7) 0.3941(3) 0.3845(3) 0.0261(17) Uani 1 1 d . . . . .
C10 C 0.4165(7) 0.6792(3) 0.3964(3) 0.0410(19) Uani 1 1 d . . . . .
C34 C 0.2738(7) 0.7259(4) 0.2051(4) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.196789 0.737703 0.205764 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4067(7) 0.6639(3) 0.1608(3) 0.0373(18) Uani 1 1 d . . . . .
C37 C 0.4322(8) 0.6190(3) 0.1209(3) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.2970(7) 0.6682(4) 0.3685(4) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.238738 0.691145 0.381277 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2640(7) 0.6256(4) 0.3241(4) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.184334 0.619371 0.306874 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5684(11) 0.5485(4) 0.0814(4) 0.063(3) Uani 1 1 d . . . . .
H39 H 0.506147 0.529581 0.054510 0.076 Uiso 1 1 calc R U . . .
C15 C 0.8159(9) 0.7469(4) 0.5224(3) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.895076 0.751589 0.541354 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2926(7) 0.6848(4) 0.1640(4) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.227933 0.669110 0.136127 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6816(11) 0.5294(4) 0.0838(4) 0.064(3) Uani 1 1 d . . . . .
H40 H 0.695588 0.498768 0.057117 0.076 Uiso 1 1 calc R U . . .
C41 C 0.7765(9) 0.5547(3) 0.1253(3) 0.051(2) Uani 1 1 d . . . . .
H41 H 0.852562 0.539599 0.127609 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7305(11) 0.7866(4) 0.5376(3) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.755059 0.818325 0.565437 0.076 Uiso 1 1 calc R U . . .
H2 H 0.828(5) 0.969(2) 0.261(2) 0.006(13) Uiso 1 1 d . . . . .
H1 H 0.688(6) 0.349(3) 0.388(3) 0.030(17) Uiso 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -27 15 0.0455
2 27 -15 0.0455
0 -27 -15 0.0482
-1 24 19 0.0670
14 -14 2 0.0222
-14 14 -2 0.0222
-9 -25 8 0.0206
7 27 -8 0.0448
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
N5 W1 Pd1 103.02(12) . . ?
N5 W1 N1 79.46(17) . . ?
N5 W1 N3 82.66(17) . . ?
N1 W1 Pd1 142.40(13) . . ?
C2 W1 Pd1 54.35(16) . . ?
C2 W1 N5 94.5(2) . . ?
C2 W1 N1 88.1(2) . . ?
C2 W1 N3 168.0(2) . . ?
C2 W1 C3 85.0(2) . . ?
N3 W1 Pd1 137.67(13) . . ?
N3 W1 N1 79.90(18) . . ?
C1 W1 Pd1 49.08(18) . . ?
C1 W1 N5 100.9(2) . . ?
C1 W1 N1 168.4(2) . . ?
C1 W1 C2 103.4(2) . . ?
C1 W1 N3 88.6(2) . . ?
C1 W1 C3 92.7(3) . . ?
C3 W1 Pd1 87.98(17) . . ?
C3 W1 N5 166.1(2) . . ?
C3 W1 N1 86.7(2) . . ?
C3 W1 N3 95.0(2) . . ?
N9 W2 Pd1 138.60(13) . . ?
N9 W2 N11 79.11(18) . . ?
N9 W2 N7 81.57(18) . . ?
C27 W2 Pd1 48.68(17) . . ?
C27 W2 N9 90.8(2) . . ?
C27 W2 N11 108.7(2) . . ?
C27 W2 C28 102.2(2) . . ?
C27 W2 N7 166.6(2) . . ?
C27 W2 C29 86.2(3) . . ?
N11 W2 Pd1 103.42(13) . . ?
N11 W2 N7 80.85(19) . . ?
C28 W2 Pd1 53.67(18) . . ?
C28 W2 N9 166.1(2) . . ?
C28 W2 N11 92.1(2) . . ?
C28 W2 N7 86.5(2) . . ?
N7 W2 Pd1 139.82(13) . . ?
C29 W2 Pd1 90.87(19) . . ?
C29 W2 N9 95.0(2) . . ?
C29 W2 N11 164.0(2) . . ?
C29 W2 C28 90.6(3) . . ?
C29 W2 N7 83.5(2) . . ?
W1 Pd1 W2 166.20(2) . . ?
C2 Pd1 W1 45.41(16) . . ?
C2 Pd1 W2 123.81(16) . . ?
C27 Pd1 W1 146.44(17) . . ?
C27 Pd1 W2 42.94(17) . . ?
C27 Pd1 C2 122.7(2) . . ?
C27 Pd1 C1 130.2(2) . . ?
C27 Pd1 C28 88.3(2) . . ?
C1 Pd1 W1 43.46(17) . . ?
C1 Pd1 W2 145.80(17) . . ?
C1 Pd1 C2 88.9(2) . . ?
C1 Pd1 C28 125.3(2) . . ?
C28 Pd1 W1 122.78(16) . . ?
C28 Pd1 W2 45.54(16) . . ?
C28 Pd1 C2 101.2(2) . . ?
N6 N5 W1 122.2(3) . . ?
C24 N5 W1 132.1(4) . . ?
C24 N5 N6 105.5(5) . . ?
N2 N1 W1 121.8(4) . . ?
C18 N1 W1 131.5(4) . . ?
C18 N1 N2 106.6(5) . . ?
N10 N9 W2 122.0(4) . . ?
C47 N9 W2 131.5(4) . . ?
C47 N9 N10 106.4(5) . . ?
W1 C2 Pd1 80.2(2) . . ?
O2 C2 W1 166.3(5) . . ?
O2 C2 Pd1 113.2(4) . . ?
N4 N3 W1 123.1(4) . . ?
C21 N3 W1 131.0(4) . . ?
C21 N3 N4 105.9(5) . . ?
W2 C27 Pd1 88.4(2) . . ?
C30 C27 W2 158.5(4) . . ?
C30 C27 Pd1 112.8(4) . . ?
W1 C1 Pd1 87.5(3) . . ?
C4 C1 W1 159.6(5) . . ?
C4 C1 Pd1 112.9(4) . . ?
N5 N6 B1 119.7(5) . . ?
C26 N6 N5 110.1(5) . . ?
C26 N6 B1 129.8(5) . . ?
N1 N2 B1 119.7(5) . . ?
C20 N2 N1 108.5(5) . . ?
C20 N2 B1 131.7(6) . . ?
N12 N11 W2 120.9(4) . . ?
C50 N11 W2 131.6(4) . . ?
C50 N11 N12 107.3(5) . . ?
W2 C28 Pd1 80.8(2) . . ?
O4 C28 W2 165.4(5) . . ?
O4 C28 Pd1 113.8(4) . . ?
N3 N4 B1 120.1(5) . . ?
C23 N4 N3 109.9(5) . . ?
C23 N4 B1 130.0(6) . . ?
N11 N12 B2 122.2(5) . . ?
C52 N12 N11 109.2(5) . . ?
C52 N12 B2 128.6(6) . . ?
N8 N7 W2 122.6(4) . . ?
C44 N7 W2 131.1(5) . . ?
C44 N7 N8 106.3(5) . . ?
O1 C3 W1 176.7(6) . . ?
N9 N10 B2 121.1(5) . . ?
C49 N10 N9 109.1(5) . . ?
C49 N10 B2 129.8(6) . . ?
N7 N8 B2 119.7(5) . . ?
C46 N8 N7 108.4(6) . . ?
C46 N8 B2 131.8(6) . . ?
O3 C29 W2 177.6(6) . . ?
C17 C4 C1 121.0(6) . . ?
C5 C4 C1 119.6(6) . . ?
C5 C4 C17 119.4(6) . . ?
N1 C18 H18 125.1 . . ?
N1 C18 C19 109.7(6) . . ?
C19 C18 H18 125.1 . . ?
C43 C30 C27 121.5(6) . . ?
C31 C30 C27 118.2(6) . . ?
C31 C30 C43 120.3(6) . . ?
N2 C20 H20 125.2 . . ?
N2 C20 C19 109.5(6) . . ?
C19 C20 H20 125.2 . . ?
N9 C47 H47 124.5 . . ?
N9 C47 C48 111.1(6) . . ?
C48 C47 H47 124.5 . . ?
N10 C49 H49 125.6 . . ?
N10 C49 C48 108.7(6) . . ?
C48 C49 H49 125.6 . . ?
N3 C21 H21 124.6 . . ?
N3 C21 C22 110.7(6) . . ?
C22 C21 H21 124.6 . . ?
C24 C25 H25 127.2 . . ?
C26 C25 H25 127.2 . . ?
C26 C25 C24 105.7(5) . . ?
C30 C43 C38 119.6(7) . . ?
C42 C43 C30 122.5(6) . . ?
C42 C43 C38 117.9(6) . . ?
C4 C17 C12 120.0(7) . . ?
C16 C17 C4 121.2(6) . . ?
C16 C17 C12 118.7(6) . . ?
C4 C5 C6 121.8(6) . . ?
C4 C5 C10 121.1(6) . . ?
C6 C5 C10 117.1(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(7) . . ?
C7 C6 H6 119.1 . . ?
N5 C24 C25 110.7(5) . . ?
N5 C24 H24 124.6 . . ?
C25 C24 H24 124.6 . . ?
N6 C26 C25 108.0(6) . . ?
N6 C26 H26 126.0 . . ?
C25 C26 H26 126.0 . . ?
N12 C52 H52 125.6 . . ?
N12 C52 C51 108.8(6) . . ?
C51 C52 H52 125.6 . . ?
N11 C50 H50 124.9 . . ?
N11 C50 C51 110.3(6) . . ?
C51 C50 H50 124.9 . . ?
C47 C48 C49 104.7(5) . . ?
C47 C48 H48 127.7 . . ?
C49 C48 H48 127.7 . . ?
N8 C46 H46 124.8 . . ?
N8 C46 C45 110.3(6) . . ?
C45 C46 H46 124.8 . . ?
C21 C22 H22 127.5 . . ?
C21 C22 C23 104.9(6) . . ?
C23 C22 H22 127.5 . . ?
C18 C19 H19 127.2 . . ?
C20 C19 C18 105.6(6) . . ?
C20 C19 H19 127.2 . . ?
N4 C23 C22 108.5(6) . . ?
N4 C23 H23 125.7 . . ?
C22 C23 H23 125.7 . . ?
C43 C42 H42 119.0 . . ?
C41 C42 C43 122.0(8) . . ?
C41 C42 H42 119.0 . . ?
C30 C31 C32 121.5(6) . . ?
C30 C31 C36 120.8(7) . . ?
C32 C31 C36 117.7(6) . . ?
C52 C51 C50 104.5(6) . . ?
C52 C51 H51 127.7 . . ?
C50 C51 H51 127.7 . . ?
C11 C12 C17 118.1(7) . . ?
C11 C12 C13 123.6(8) . . ?
C13 C12 C17 118.3(8) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.7(7) . . ?
C33 C32 H32 119.1 . . ?
N7 C44 H44 124.2 . . ?
N7 C44 C45 111.5(7) . . ?
C45 C44 H44 124.2 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(8) . . ?
C15 C16 H16 119.7 . . ?
N12 B2 H2 114(3) . . ?
N10 B2 N12 106.0(6) . . ?
N10 B2 N8 109.6(6) . . ?
N10 B2 H2 112(3) . . ?
N8 B2 N12 107.3(5) . . ?
N8 B2 H2 108(3) . . ?
C46 C45 C44 103.4(7) . . ?
C46 C45 H45 128.3 . . ?
C44 C45 H45 128.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(8) . . ?
C8 C7 H7 119.4 . . ?
C12 C11 Br1 118.5(6) . . ?
C12 C11 C10 124.8(7) . . ?
C10 C11 Br1 116.7(7) . . ?
C37 C38 C43 117.7(7) . . ?
C37 C38 C39 123.6(8) . . ?
C39 C38 C43 118.7(8) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.3(8) . . ?
C34 C33 H33 120.4 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
N6 B1 H1 110(3) . . ?
N2 B1 N6 108.3(5) . . ?
N2 B1 H1 114(4) . . ?
N4 B1 N6 108.3(5) . . ?
N4 B1 N2 107.5(5) . . ?
N4 B1 H1 109(3) . . ?
C11 C10 C5 116.4(7) . . ?
C11 C10 C9 125.7(8) . . ?
C9 C10 C5 117.9(8) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(8) . . ?
C35 C34 H34 119.5 . . ?
C37 C36 C31 116.8(7) . . ?
C37 C36 C35 125.6(7) . . ?
C35 C36 C31 117.6(7) . . ?
C38 C37 Br2 117.6(6) . . ?
C38 C37 C36 124.7(6) . . ?
C36 C37 Br2 117.7(6) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 C10 122.6(8) . . ?
C8 C9 H9 118.7 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(8) . . ?
C9 C8 H8 120.3 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(8) . . ?
C40 C39 H39 119.9 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.3(9) . . ?
C14 C15 H15 119.9 . . ?
C34 C35 C36 122.7(7) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(8) . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 119.6(9) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C13 C14 C15 122.1(8) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
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
W1 Pd1 2.7573(5) . ?
W1 N5 2.201(5) . ?
W1 N1 2.244(5) . ?
W1 C2 1.992(6) . ?
W1 N3 2.216(5) . ?
W1 C1 1.898(6) . ?
W1 C3 2.013(6) . ?
W2 Pd1 2.7661(5) . ?
W2 N9 2.218(5) . ?
W2 C27 1.885(6) . ?
W2 N11 2.234(5) . ?
W2 C28 2.000(6) . ?
W2 N7 2.249(5) . ?
W2 C29 1.982(8) . ?
Pd1 C2 2.274(6) . ?
Pd1 C27 2.078(6) . ?
Pd1 C1 2.085(6) . ?
Pd1 C28 2.258(6) . ?
Br2 C37 1.914(7) . ?
Br1 C11 1.912(7) . ?
O2 C2 1.176(7) . ?
N5 N6 1.381(7) . ?
N5 C24 1.326(7) . ?
O4 C28 1.171(7) . ?
O1 C3 1.139(7) . ?
N1 N2 1.381(7) . ?
N1 C18 1.344(8) . ?
N9 N10 1.372(7) . ?
N9 C47 1.327(7) . ?
N3 N4 1.357(7) . ?
N3 C21 1.336(7) . ?
C27 C30 1.471(9) . ?
C1 C4 1.445(9) . ?
O3 C29 1.153(8) . ?
N6 C26 1.334(7) . ?
N6 B1 1.549(8) . ?
N2 C20 1.333(8) . ?
N2 B1 1.547(10) . ?
N11 N12 1.348(7) . ?
N11 C50 1.325(8) . ?
N4 C23 1.326(8) . ?
N4 B1 1.537(9) . ?
N12 C52 1.347(8) . ?
N12 B2 1.567(9) . ?
N7 N8 1.367(7) . ?
N7 C44 1.320(8) . ?
N10 C49 1.339(8) . ?
N10 B2 1.526(9) . ?
N8 C46 1.336(8) . ?
N8 B2 1.526(10) . ?
C4 C17 1.424(9) . ?
C4 C5 1.418(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(9) . ?
C30 C43 1.429(9) . ?
C30 C31 1.390(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.365(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(9) . ?
C49 H49 0.9300 . ?
C49 C48 1.381(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.384(9) . ?
C25 C26 1.369(9) . ?
C43 C42 1.400(10) . ?
C43 C38 1.447(10) . ?
C17 C12 1.451(10) . ?
C17 C16 1.414(10) . ?
C5 C6 1.419(10) . ?
C5 C10 1.458(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(9) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.369(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(9) . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.363(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(9) . ?
C19 H19 0.9300 . ?
C23 H23 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.383(10) . ?
C31 C32 1.430(10) . ?
C31 C36 1.460(9) . ?
C51 H51 0.9300 . ?
C12 C11 1.385(12) . ?
C12 C13 1.429(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.362(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.363(10) . ?
B2 H2 1.03(5) . ?
C45 H45 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.400(12) . ?
C11 C10 1.402(12) . ?
C38 C37 1.393(12) . ?
C38 C39 1.430(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.429(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.344(14) . ?
B1 H1 1.06(6) . ?
C10 C9 1.411(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.330(12) . ?
C36 C37 1.393(11) . ?
C36 C35 1.410(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.350(13) . ?
C8 H8 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.362(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.406(12) . ?
C35 H35 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.391(13) . ?
C41 H41 0.9300 . ?
C14 H14 0.9300 . ?
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
W1 N5 N6 C26 175.0(4) . . . . ?
W1 N5 N6 B1 -11.4(7) . . . . ?
W1 N5 C24 C25 -174.2(4) . . . . ?
W1 N1 N2 C20 175.7(4) . . . . ?
W1 N1 N2 B1 -3.6(7) . . . . ?
W1 N1 C18 C19 -175.5(4) . . . . ?
W1 N3 N4 C23 177.1(4) . . . . ?
W1 N3 N4 B1 -3.0(7) . . . . ?
W1 N3 C21 C22 -176.8(5) . . . . ?
W1 C1 C4 C17 97.4(14) . . . . ?
W1 C1 C4 C5 -83.2(15) . . . . ?
W2 N9 N10 C49 -178.3(4) . . . . ?
W2 N9 N10 B2 0.7(8) . . . . ?
W2 N9 C47 C48 177.6(5) . . . . ?
W2 C27 C30 C43 91.9(14) . . . . ?
W2 C27 C30 C31 -88.2(14) . . . . ?
W2 N11 N12 C52 -174.6(4) . . . . ?
W2 N11 N12 B2 6.7(7) . . . . ?
W2 N11 C50 C51 174.4(5) . . . . ?
W2 N7 N8 C46 -178.6(4) . . . . ?
W2 N7 N8 B2 4.1(7) . . . . ?
W2 N7 C44 C45 177.8(4) . . . . ?
Pd1 W1 C1 C4 -179.1(15) . . . . ?
Pd1 W2 C27 C30 -170.0(15) . . . . ?
Pd1 C27 C30 C43 -77.3(6) . . . . ?
Pd1 C27 C30 C31 102.6(5) . . . . ?
Pd1 C1 C4 C17 -81.7(6) . . . . ?
Pd1 C1 C4 C5 97.8(6) . . . . ?
Br1 C11 C10 C5 177.9(5) . . . . ?
Br1 C11 C10 C9 -2.0(10) . . . . ?
N5 W1 C1 Pd1 -97.8(2) . . . . ?
N5 W1 C1 C4 83.0(14) . . . . ?
N5 N6 C26 C25 0.3(7) . . . . ?
N5 N6 B1 N2 -52.0(7) . . . . ?
N5 N6 B1 N4 64.2(7) . . . . ?
N1 W1 C1 Pd1 171.4(10) . . . . ?
N1 W1 C1 C4 -8(2) . . . . ?
N1 N2 C20 C19 0.5(7) . . . . ?
N1 N2 B1 N6 60.1(7) . . . . ?
N1 N2 B1 N4 -56.6(7) . . . . ?
N1 C18 C19 C20 0.6(7) . . . . ?
N9 W2 C27 Pd1 -170.5(2) . . . . ?
N9 W2 C27 C30 19.5(14) . . . . ?
N9 N10 C49 C48 0.6(8) . . . . ?
N9 N10 B2 N12 -58.0(7) . . . . ?
N9 N10 B2 N8 57.5(8) . . . . ?
N9 C47 C48 C49 0.4(8) . . . . ?
C2 W1 C1 Pd1 -0.5(3) . . . . ?
C2 W1 C1 C4 -179.6(14) . . . . ?
N3 W1 C1 Pd1 179.9(2) . . . . ?
N3 W1 C1 C4 0.8(14) . . . . ?
N3 N4 C23 C22 0.5(7) . . . . ?
N3 N4 B1 N6 -55.6(7) . . . . ?
N3 N4 B1 N2 61.1(7) . . . . ?
N3 C21 C22 C23 -0.8(8) . . . . ?
C27 C30 C43 C42 5.8(9) . . . . ?
C27 C30 C43 C38 -176.4(5) . . . . ?
C27 C30 C31 C32 -4.8(9) . . . . ?
C27 C30 C31 C36 175.4(5) . . . . ?
C1 C4 C17 C12 176.4(6) . . . . ?
C1 C4 C17 C16 -0.5(9) . . . . ?
C1 C4 C5 C6 0.0(9) . . . . ?
C1 C4 C5 C10 -179.0(6) . . . . ?
N6 N5 C24 C25 1.2(7) . . . . ?
N2 N1 C18 C19 -0.3(7) . . . . ?
N2 C20 C19 C18 -0.7(7) . . . . ?
N11 W2 C27 Pd1 -91.7(2) . . . . ?
N11 W2 C27 C30 98.3(13) . . . . ?
N11 N12 C52 C51 -0.9(7) . . . . ?
N11 N12 B2 N10 54.1(7) . . . . ?
N11 N12 B2 N8 -63.0(7) . . . . ?
N11 C50 C51 C52 -0.5(8) . . . . ?
C28 W2 C27 Pd1 4.7(3) . . . . ?
C28 W2 C27 C30 -165.3(13) . . . . ?
N4 N3 C21 C22 1.1(7) . . . . ?
N12 N11 C50 C51 -0.1(7) . . . . ?
N12 C52 C51 C50 0.9(8) . . . . ?
N7 W2 C27 Pd1 134.4(8) . . . . ?
N7 W2 C27 C30 -36(2) . . . . ?
N7 N8 C46 C45 0.2(8) . . . . ?
N7 N8 B2 N12 55.0(7) . . . . ?
N7 N8 B2 N10 -59.6(7) . . . . ?
N7 C44 C45 C46 1.7(8) . . . . ?
C3 W1 C1 Pd1 85.0(2) . . . . ?
C3 W1 C1 C4 -94.1(14) . . . . ?
N10 N9 C47 C48 -0.1(7) . . . . ?
N10 C49 C48 C47 -0.6(8) . . . . ?
N8 N7 C44 C45 -1.7(8) . . . . ?
N8 C46 C45 C44 -1.1(8) . . . . ?
C29 W2 C27 Pd1 94.5(3) . . . . ?
C29 W2 C27 C30 -75.5(14) . . . . ?
C4 C17 C12 C11 3.2(9) . . . . ?
C4 C17 C12 C13 -175.3(6) . . . . ?
C4 C17 C16 C15 176.1(7) . . . . ?
C4 C5 C6 C7 179.7(6) . . . . ?
C4 C5 C10 C11 2.1(9) . . . . ?
C4 C5 C10 C9 -178.0(6) . . . . ?
C18 N1 N2 C20 -0.1(6) . . . . ?
C18 N1 N2 B1 -179.4(5) . . . . ?
C30 C43 C42 C41 178.0(6) . . . . ?
C30 C43 C38 C37 -0.1(9) . . . . ?
C30 C43 C38 C39 -178.6(6) . . . . ?
C30 C31 C32 C33 -179.5(6) . . . . ?
C30 C31 C36 C37 2.0(9) . . . . ?
C30 C31 C36 C35 -178.6(6) . . . . ?
C20 N2 B1 N6 -119.0(7) . . . . ?
C20 N2 B1 N4 124.3(7) . . . . ?
C47 N9 N10 C49 -0.3(7) . . . . ?
C47 N9 N10 B2 178.6(6) . . . . ?
C49 N10 B2 N12 120.7(7) . . . . ?
C49 N10 B2 N8 -123.8(7) . . . . ?
C21 N3 N4 C23 -1.0(7) . . . . ?
C21 N3 N4 B1 178.9(5) . . . . ?
C21 C22 C23 N4 0.2(8) . . . . ?
C43 C30 C31 C32 175.0(6) . . . . ?
C43 C30 C31 C36 -4.7(9) . . . . ?
C43 C42 C41 C40 1.8(11) . . . . ?
C43 C38 C37 Br2 178.8(4) . . . . ?
C43 C38 C37 C36 -2.7(11) . . . . ?
C43 C38 C39 C40 -0.7(12) . . . . ?
C17 C4 C5 C6 179.4(6) . . . . ?
C17 C4 C5 C10 0.4(9) . . . . ?
C17 C12 C11 Br1 179.5(5) . . . . ?
C17 C12 C11 C10 -0.6(11) . . . . ?
C17 C12 C13 C14 -0.5(11) . . . . ?
C17 C16 C15 C14 -1.2(12) . . . . ?
C5 C4 C17 C12 -3.1(9) . . . . ?
C5 C4 C17 C16 -179.9(6) . . . . ?
C5 C6 C7 C8 -1.3(11) . . . . ?
C5 C10 C9 C8 -2.2(11) . . . . ?
C6 C5 C10 C11 -177.0(6) . . . . ?
C6 C5 C10 C9 3.0(9) . . . . ?
C6 C7 C8 C9 2.2(12) . . . . ?
C24 N5 N6 C26 -0.9(7) . . . . ?
C24 N5 N6 B1 172.7(5) . . . . ?
C24 C25 C26 N6 0.5(7) . . . . ?
C26 N6 B1 N2 120.2(7) . . . . ?
C26 N6 B1 N4 -123.6(7) . . . . ?
C26 C25 C24 N5 -1.1(8) . . . . ?
C52 N12 B2 N10 -124.4(7) . . . . ?
C52 N12 B2 N8 118.5(7) . . . . ?
C50 N11 N12 C52 0.6(7) . . . . ?
C50 N11 N12 B2 -178.1(5) . . . . ?
C46 N8 B2 N12 -121.4(7) . . . . ?
C46 N8 B2 N10 123.9(7) . . . . ?
C23 N4 B1 N6 124.3(7) . . . . ?
C23 N4 B1 N2 -119.0(7) . . . . ?
C42 C43 C38 C37 177.8(6) . . . . ?
C42 C43 C38 C39 -0.7(9) . . . . ?
C31 C30 C43 C42 -174.1(6) . . . . ?
C31 C30 C43 C38 3.7(9) . . . . ?
C31 C32 C33 C34 -1.4(10) . . . . ?
C31 C36 C37 Br2 -179.7(4) . . . . ?
C31 C36 C37 C38 1.8(10) . . . . ?
C31 C36 C35 C34 -2.4(11) . . . . ?
C12 C17 C16 C15 -0.8(10) . . . . ?
C12 C11 C10 C5 -1.9(11) . . . . ?
C12 C11 C10 C9 178.1(7) . . . . ?
C12 C13 C14 C15 -1.6(13) . . . . ?
C32 C31 C36 C37 -177.7(6) . . . . ?
C32 C31 C36 C35 1.6(9) . . . . ?
C32 C33 C34 C35 0.8(11) . . . . ?
C44 N7 N8 C46 0.9(7) . . . . ?
C44 N7 N8 B2 -176.3(6) . . . . ?
C16 C17 C12 C11 -179.9(6) . . . . ?
C16 C17 C12 C13 1.7(9) . . . . ?
C16 C15 C14 C13 2.5(13) . . . . ?
B2 N12 C52 C51 177.7(6) . . . . ?
B2 N10 C49 C48 -178.3(7) . . . . ?
B2 N8 C46 C45 176.9(6) . . . . ?
C11 C12 C13 C14 -178.9(8) . . . . ?
C11 C10 C9 C8 177.7(7) . . . . ?
C38 C43 C42 C41 0.2(10) . . . . ?
C38 C39 C40 C41 2.8(14) . . . . ?
C33 C34 C35 C36 1.2(13) . . . . ?
C13 C12 C11 Br1 -2.1(10) . . . . ?
C13 C12 C11 C10 177.7(7) . . . . ?
B1 N6 C26 C25 -172.5(6) . . . . ?
B1 N2 C20 C19 179.7(6) . . . . ?
B1 N4 C23 C22 -179.4(6) . . . . ?
C10 C5 C6 C7 -1.3(9) . . . . ?
C10 C9 C8 C7 -0.4(12) . . . . ?
C36 C31 C32 C33 0.2(9) . . . . ?
C37 C38 C39 C40 -179.2(8) . . . . ?
C37 C36 C35 C34 176.9(8) . . . . ?
C39 C38 C37 Br2 -2.8(10) . . . . ?
C39 C38 C37 C36 175.7(7) . . . . ?
C39 C40 C41 C42 -3.3(13) . . . . ?
C35 C36 C37 Br2 1.0(10) . . . . ?
C35 C36 C37 C38 -177.5(7) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.1652 -26.7830 15.2363 -0.0566 -0.2267 0.9723
2.1652 26.7830 -15.2363 0.0566 0.2267 -0.9723
0.2202 -26.8268 -14.9101 0.1597 0.6757 0.7196
-0.6578 24.0838 19.1972 -0.1851 -0.7805 -0.5971
13.8231 -14.4438 1.8653 -0.8815 0.2117 0.4221
-13.8231 14.4438 -1.8653 0.8815 -0.2117 -0.4221
-8.8784 -25.2644 8.2610 0.4434 -0.1037 0.8903
7.0688 27.0331 -8.4717 -0.3285 0.0761 -0.9414
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 0.000 0.000 0.500 373.2 81.5 ?
2 0.000 0.500 0.000 373.2 81.5 ?
