#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:49:08 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126399.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_7126399
loop_
_publ_author_name
'Burt, Liam K.'
'Cordiner, Richard L.'
'Hill, Anthony F.'
'Manzano, Richard A.'
'Wagler, Jörg'
_publ_section_title
;
 The significance of phosphoniocarbynes in halocarbyne cross-coupling
 reactions.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5673
_journal_page_last               5676
_journal_paper_doi               10.1039/d0cc02070b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C72 H74 B2 Br2 Mo2 N12 O4 P2 Pd2'
_chemical_formula_sum            'C82 H92 B2 Br2 Mo2 N12 O7 P2 Pd2'
_chemical_formula_weight         2005.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.0575(4)
_cell_length_b                   11.7128(2)
_cell_length_c                   29.6534(3)
_cell_measurement_reflns_used    13212
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.6570
_cell_measurement_theta_min      3.9460
_cell_volume                     9079.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  20.00   1.00    8.11    --  -37.21  57.00  85.00   64
  2  ω     -2.00  66.00   1.00    8.11    --   37.21 -19.00 -90.00   68
  3  ω    -30.00  -3.00   1.00    8.11    --   37.21 -19.00 -90.00   27
  4  ω    -16.00  63.00   1.00    8.11    --   37.21 -77.00-150.00   79
  5  ω     41.00  91.00   1.00    8.11    --   37.21-125.00  90.00   50
  6  ω     27.00 102.00   1.00    8.11    --   37.21  57.00 120.00   75
  7  ω    105.00 175.00   1.00   32.44    --  111.00 111.00 150.00   70
  8  ω     92.00 175.00   1.00   32.44    --  111.00  64.00 -30.00   83
  9  ω     43.00 106.00   1.00   32.44    --  111.00 -92.00-150.00   63
 10  ω     44.00 128.00   1.00   32.44    --  111.00 -50.00-180.00   84
 11  ω     51.00 106.00   1.00   32.44    --  111.00 -92.00  60.00   55
 12  ω     65.00 109.00   1.00   32.44    --  111.00-111.00   0.00   44
 13  ω    104.00 177.00   1.00   32.44    --  111.00  77.00-120.00   73
 14  ω     97.00 178.00   1.00   32.44    --  111.00  64.00 -60.00   81
;
_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      -0.0514103000
_diffrn_orient_matrix_UB_12      0.0242090000
_diffrn_orient_matrix_UB_13      -0.0356348000
_diffrn_orient_matrix_UB_21      -0.0075070000
_diffrn_orient_matrix_UB_22      -0.1289243000
_diffrn_orient_matrix_UB_23      -0.0096031000
_diffrn_orient_matrix_UB_31      -0.0278606000
_diffrn_orient_matrix_UB_32      -0.0096407000
_diffrn_orient_matrix_UB_33      0.0390705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37379
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.842
_diffrn_reflns_theta_min         3.382
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.699
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         17953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0565
_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)+(0.0452P)²+37.9025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14248
_reflns_number_total             17953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02070b3.cif
_cod_data_source_block           5a_Et2O
_cod_depositor_comments
'Adding full bibliography for 7126395--7126402.cif.'
_cod_database_code               7126399
_publcif_datablock.id            {04c6bbd9-ded0-48ba-a2e4-9959bdc8849a}
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C104 H104 B2 N12 O4 P2 Br2 Mo2 Pd2'
_chemical_oxdiff_usercomment     'Liq diff n-hex into THF, 0 degC'
_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 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C17(H17), C22(H22), C27(H27), C32(H32), C37(H37), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C71(H71),
 C72(H72), C73(H73), C74(H74), C75(H75), C81(H81), C82(H82), C83(H83), C84(H84),
  C85(H85), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C39(H39A,H39B,H39C)
;
_ins_header
;
TITL LB012_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  27.057466  11.712830  29.653386  90.0000 104.9648  90.0000
ZERR    4.00   0.000407   0.000151   0.000343   0.0000   0.0013   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O P Br Mo Pd
UNIT 416.00 416.00 8.00 48.00 16.00 8.00 8.00 8.00 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 1.581
_oxdiff_exptl_absorpt_empirical_full_min 0.803
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_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_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
Pd1 Pd 0.23651(2) 0.34520(4) 0.44711(2) 0.03148(10) Uani 1 1 d . . . . .
Pd2 Pd 0.29675(2) 0.46759(4) 0.56378(2) 0.03179(10) Uani 1 1 d . . . . .
Mo1 Mo 0.17365(2) 0.51009(4) 0.34129(2) 0.02768(10) Uani 1 1 d . . . . .
Mo2 Mo 0.34399(2) 0.30678(4) 0.67404(2) 0.02688(10) Uani 1 1 d . . . . .
Br1 Br 0.27925(3) 0.27132(6) 0.52938(2) 0.04762(19) Uani 1 1 d . . . . .
Br2 Br 0.26447(4) 0.53906(6) 0.47945(2) 0.0525(2) Uani 1 1 d . . . . .
P1 P 0.21131(6) 0.16899(12) 0.41860(5) 0.0293(3) Uani 1 1 d . . . . .
P2 P 0.31531(6) 0.64443(12) 0.59463(5) 0.0295(3) Uani 1 1 d . . . . .
O1 O 0.2789(2) 0.6370(5) 0.37333(19) 0.0613(15) Uani 1 1 d . . . . .
O2 O 0.1374(3) 0.6455(5) 0.41862(19) 0.0633(16) Uani 1 1 d . . . . .
O3 O 0.3885(2) 0.1561(5) 0.60643(18) 0.0560(14) Uani 1 1 d . . . . .
O4 O 0.2395(2) 0.1829(5) 0.62996(19) 0.0573(14) Uani 1 1 d . . . . .
N1 N 0.1411(2) 0.6497(4) 0.28584(17) 0.0312(10) Uani 1 1 d . . . . .
N2 N 0.11882(19) 0.6166(4) 0.24053(17) 0.0320(10) Uani 1 1 d . . . . .
N3 N 0.09747(17) 0.4363(4) 0.30778(17) 0.0285(10) Uani 1 1 d . . . . .
N4 N 0.07945(18) 0.4354(4) 0.26026(18) 0.0322(10) Uani 1 1 d . . . . .
N5 N 0.19560(17) 0.4289(4) 0.28164(16) 0.0275(9) Uani 1 1 d . . . . .
N6 N 0.16275(19) 0.4280(4) 0.23747(16) 0.0303(10) Uani 1 1 d . . . . .
N7 N 0.37089(19) 0.1711(4) 0.73288(17) 0.0308(10) Uani 1 1 d . . . . .
N8 N 0.3876(2) 0.2090(4) 0.77847(17) 0.0324(10) Uani 1 1 d . . . . .
N9 N 0.41776(18) 0.3819(4) 0.71278(16) 0.0283(10) Uani 1 1 d . . . . .
N10 N 0.43093(18) 0.3883(4) 0.76098(16) 0.0301(10) Uani 1 1 d . . . . .
N11 N 0.31359(18) 0.3932(4) 0.72842(16) 0.0296(10) Uani 1 1 d . . . . .
N12 N 0.3423(2) 0.3976(4) 0.77446(16) 0.0315(10) Uani 1 1 d . . . . .
C1 C 0.2016(2) 0.4138(5) 0.38866(19) 0.0300(12) Uani 1 1 d . . . . .
C2 C 0.3229(2) 0.4007(5) 0.6245(2) 0.0295(11) Uani 1 1 d . . . . .
C3 C 0.2400(3) 0.5903(6) 0.3618(2) 0.0382(14) Uani 1 1 d . . . . .
C4 C 0.1498(3) 0.5969(6) 0.3897(2) 0.0422(15) Uani 1 1 d . . . . .
C5 C 0.3730(2) 0.2122(5) 0.6315(2) 0.0362(13) Uani 1 1 d . . . . .
C6 C 0.2779(3) 0.2268(5) 0.6465(2) 0.0382(14) Uani 1 1 d . . . . .
C10 C 0.1607(3) 0.8326(5) 0.3300(3) 0.0474(17) Uani 1 1 d . . . . .
H10A H 0.135370 0.835708 0.347501 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.168591 0.908693 0.322068 0.071 Uiso 1 1 calc GR . . . .
H10C H 0.191072 0.796742 0.348502 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.1402(2) 0.7648(5) 0.2860(2) 0.0380(14) Uani 1 1 d . . . . .
C12 C 0.1183(2) 0.8041(5) 0.2411(3) 0.0417(15) Uani 1 1 d . . . . .
H12 H 0.113376 0.879916 0.231720 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1053(3) 0.7100(6) 0.2132(2) 0.0424(15) Uani 1 1 d . . . . .
C14 C 0.0820(4) 0.7037(7) 0.1616(3) 0.071(3) Uani 1 1 d . . . . .
H14A H 0.101853 0.653344 0.147708 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.081435 0.778460 0.148248 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.047640 0.675139 0.155836 0.106 Uiso 1 1 calc GR . . . .
C15 C 0.0665(3) 0.3777(6) 0.3769(3) 0.0484(17) Uani 1 1 d . . . . .
H15A H 0.102101 0.371197 0.392891 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.048603 0.311092 0.382982 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.052432 0.444282 0.387860 0.073 Uiso 1 1 calc GR . . . .
C16 C 0.0609(2) 0.3882(5) 0.3250(2) 0.0376(14) Uani 1 1 d . . . . .
C17 C 0.0198(2) 0.3538(6) 0.2884(3) 0.0432(15) Uani 1 1 d . . . . .
H17 H -0.009874 0.316979 0.290829 0.052 Uiso 1 1 calc R . . . .
C18 C 0.0324(2) 0.3855(5) 0.2481(2) 0.0388(14) Uani 1 1 d . . . . .
C19 C 0.0017(3) 0.3707(7) 0.1985(3) 0.0551(19) Uani 1 1 d . . . . .
H19A H -0.003605 0.443796 0.183382 0.083 Uiso 1 1 calc GR . . . .
H19B H -0.030755 0.337029 0.198047 0.083 Uiso 1 1 calc GR . . . .
H19C H 0.019913 0.321804 0.182350 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.2830(3) 0.3591(6) 0.3183(2) 0.0433(15) Uani 1 1 d . . . . .
H20A H 0.302493 0.428507 0.323421 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.303843 0.298192 0.311740 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.271950 0.340795 0.345714 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.2373(2) 0.3743(5) 0.2778(2) 0.0336(12) Uani 1 1 d . . . . .
C22 C 0.2324(2) 0.3404(5) 0.2319(2) 0.0357(13) Uani 1 1 d . . . . .
H22 H 0.256399 0.301273 0.220228 0.043 Uiso 1 1 calc R . . . .
C23 C 0.1847(3) 0.3769(5) 0.2073(2) 0.0356(13) Uani 1 1 d . . . . .
C24 C 0.1584(3) 0.3630(7) 0.1565(2) 0.0542(19) Uani 1 1 d . . . . .
H24A H 0.125572 0.328038 0.153261 0.081 Uiso 1 1 calc GR . . . .
H24B H 0.178814 0.315520 0.141980 0.081 Uiso 1 1 calc GR . . . .
H24C H 0.153931 0.436492 0.141645 0.081 Uiso 1 1 calc GR . . . .
C25 C 0.3571(3) -0.0139(5) 0.6918(2) 0.0418(15) Uani 1 1 d . . . . .
H25A H 0.326844 0.016267 0.670839 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.350972 -0.091056 0.699879 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.384781 -0.012708 0.677041 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.3709(2) 0.0570(5) 0.7349(2) 0.0347(13) Uani 1 1 d . . . . .
C27 C 0.3874(2) 0.0200(5) 0.7811(2) 0.0389(14) Uani 1 1 d . . . . .
H27 H 0.391098 -0.055040 0.791641 0.047 Uiso 1 1 calc R . . . .
C28 C 0.3972(2) 0.1173(5) 0.8077(2) 0.0350(13) Uani 1 1 d . . . . .
C29 C 0.4150(3) 0.1303(6) 0.8599(2) 0.0469(16) Uani 1 1 d . . . . .
H29A H 0.446437 0.172604 0.867836 0.070 Uiso 1 1 calc GR . . . .
H29B H 0.420446 0.056143 0.874117 0.070 Uiso 1 1 calc GR . . . .
H29C H 0.389481 0.170287 0.870947 0.070 Uiso 1 1 calc GR . . . .
C30 C 0.4574(3) 0.4363(6) 0.6482(2) 0.0448(16) Uani 1 1 d . . . . .
H30A H 0.461729 0.361241 0.636826 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.485090 0.484301 0.645181 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.425576 0.467901 0.630374 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.4569(2) 0.4292(5) 0.6992(2) 0.0348(13) Uani 1 1 d . . . . .
C32 C 0.4946(3) 0.4680(6) 0.7388(3) 0.0432(15) Uani 1 1 d . . . . .
H32 H 0.525050 0.505162 0.739047 0.052 Uiso 1 1 calc R . . . .
C33 C 0.4770(2) 0.4396(5) 0.7765(2) 0.0386(14) Uani 1 1 d . . . . .
C34 C 0.5025(3) 0.4597(7) 0.8269(2) 0.0520(18) Uani 1 1 d . . . . .
H34A H 0.480729 0.505843 0.840424 0.078 Uiso 1 1 calc GR . . . .
H34B H 0.534392 0.498408 0.829649 0.078 Uiso 1 1 calc GR . . . .
H34C H 0.508657 0.387854 0.842908 0.078 Uiso 1 1 calc GR . . . .
C35 C 0.2276(3) 0.4538(6) 0.6829(2) 0.0449(16) Uani 1 1 d . . . . .
H35A H 0.242431 0.469804 0.657462 0.067 Uiso 1 1 calc GR . . . .
H35B H 0.205016 0.514842 0.685937 0.067 Uiso 1 1 calc GR . . . .
H35C H 0.208740 0.383602 0.676973 0.067 Uiso 1 1 calc GR . . . .
C36 C 0.2691(2) 0.4432(5) 0.7270(2) 0.0342(13) Uani 1 1 d . . . . .
C37 C 0.2687(3) 0.4787(6) 0.7719(2) 0.0416(15) Uani 1 1 d . . . . .
H37 H 0.242250 0.516090 0.780552 0.050 Uiso 1 1 calc R . . . .
C38 C 0.3146(3) 0.4481(5) 0.8005(2) 0.0387(14) Uani 1 1 d . . . . .
C39 C 0.3351(3) 0.4644(7) 0.8525(2) 0.056(2) Uani 1 1 d . . . . .
H39A H 0.338593 0.391396 0.867719 0.084 Uiso 1 1 calc GR . . . .
H39B H 0.311859 0.511028 0.863997 0.084 Uiso 1 1 calc GR . . . .
H39C H 0.367912 0.501082 0.858821 0.084 Uiso 1 1 calc GR . . . .
C40 C 0.2619(2) 0.0633(5) 0.4391(2) 0.0343(13) Uani 1 1 d . . . . .
C41 C 0.2510(3) -0.0526(6) 0.4428(2) 0.0469(17) Uani 1 1 d . . . . .
H41 H 0.217141 -0.076737 0.435975 0.056 Uiso 1 1 calc R . . . .
C42 C 0.2894(4) -0.1306(7) 0.4564(2) 0.061(2) Uani 1 1 d . . . . .
H42 H 0.281654 -0.207453 0.458672 0.073 Uiso 1 1 calc R . . . .
C43 C 0.3398(4) -0.0950(9) 0.4667(3) 0.071(3) Uani 1 1 d . . . . .
H43 H 0.366055 -0.148048 0.476167 0.085 Uiso 1 1 calc R . . . .
C44 C 0.3514(3) 0.0185(9) 0.4629(3) 0.072(3) Uani 1 1 d . . . . .
H44 H 0.385315 0.042345 0.469990 0.086 Uiso 1 1 calc R . . . .
C45 C 0.3118(3) 0.0978(7) 0.4484(3) 0.0559(19) Uani 1 1 d . . . . .
H45 H 0.319434 0.174254 0.445051 0.067 Uiso 1 1 calc R . . . .
C50 C 0.1919(2) 0.1463(5) 0.3558(2) 0.0319(12) Uani 1 1 d . . . . .
C51 C 0.2271(2) 0.1073(5) 0.3320(2) 0.0351(13) Uani 1 1 d . . . . .
H51 H 0.260190 0.088630 0.348641 0.042 Uiso 1 1 calc R . . . .
C52 C 0.2132(3) 0.0962(5) 0.2842(2) 0.0429(15) Uani 1 1 d . . . . .
H52 H 0.236930 0.070753 0.268652 0.051 Uiso 1 1 calc R . . . .
C53 C 0.1635(3) 0.1234(5) 0.2590(2) 0.0418(15) Uani 1 1 d . . . . .
H53 H 0.154243 0.117170 0.226671 0.050 Uiso 1 1 calc R . . . .
C54 C 0.1281(3) 0.1594(5) 0.2820(2) 0.0430(15) Uani 1 1 d . . . . .
H54 H 0.094688 0.174983 0.265217 0.052 Uiso 1 1 calc R . . . .
C55 C 0.1419(2) 0.1723(5) 0.3297(2) 0.0346(13) Uani 1 1 d . . . . .
H55 H 0.117992 0.198429 0.344888 0.042 Uiso 1 1 calc R . . . .
C60 C 0.1560(2) 0.1240(5) 0.4387(2) 0.0350(13) Uani 1 1 d . . . . .
C61 C 0.1253(3) 0.0310(7) 0.4199(2) 0.0494(17) Uani 1 1 d . . . . .
H61 H 0.132744 -0.010355 0.395659 0.059 Uiso 1 1 calc R . . . .
C62 C 0.0844(3) -0.0007(8) 0.4364(3) 0.062(2) Uani 1 1 d . . . . .
H62 H 0.065510 -0.064998 0.424165 0.074 Uiso 1 1 calc R . . . .
C63 C 0.0710(3) 0.0609(9) 0.4707(3) 0.067(2) Uani 1 1 d . . . . .
H63 H 0.042561 0.040823 0.480997 0.080 Uiso 1 1 calc R . . . .
C64 C 0.1007(4) 0.1533(8) 0.4894(3) 0.068(2) Uani 1 1 d . . . . .
H64 H 0.092301 0.195545 0.512917 0.082 Uiso 1 1 calc R . . . .
C65 C 0.1425(3) 0.1842(6) 0.4741(3) 0.0551(19) Uani 1 1 d . . . . .
H65 H 0.162132 0.246386 0.487715 0.066 Uiso 1 1 calc R . . . .
C70 C 0.3235(2) 0.6680(5) 0.65714(19) 0.0299(12) Uani 1 1 d . . . . .
C71 C 0.3687(3) 0.6435(5) 0.6892(2) 0.0419(15) Uani 1 1 d . . . . .
H71 H 0.395914 0.615446 0.678686 0.050 Uiso 1 1 calc R . . . .
C72 C 0.3751(3) 0.6592(6) 0.7363(2) 0.0507(19) Uani 1 1 d . . . . .
H72 H 0.406245 0.643376 0.757459 0.061 Uiso 1 1 calc R . . . .
C73 C 0.3337(3) 0.6995(6) 0.7516(2) 0.0512(19) Uani 1 1 d . . . . .
H73 H 0.337278 0.710998 0.783273 0.061 Uiso 1 1 calc R . . . .
C74 C 0.2883(3) 0.7219(6) 0.7207(3) 0.0502(18) Uani 1 1 d . . . . .
H74 H 0.260974 0.746957 0.731645 0.060 Uiso 1 1 calc R . . . .
C75 C 0.2817(3) 0.7083(5) 0.6725(2) 0.0382(14) Uani 1 1 d . . . . .
H75 H 0.250707 0.725397 0.651464 0.046 Uiso 1 1 calc R . . . .
C80 C 0.2672(3) 0.7503(6) 0.5692(2) 0.0378(14) Uani 1 1 d . . . . .
C81 C 0.2777(3) 0.8658(6) 0.5693(2) 0.0458(16) Uani 1 1 d . . . . .
H81 H 0.311385 0.890574 0.580186 0.055 Uiso 1 1 calc R . . . .
C82 C 0.2395(4) 0.9450(7) 0.5538(3) 0.060(2) Uani 1 1 d . . . . .
H82 H 0.247306 1.022487 0.554999 0.072 Uiso 1 1 calc R . . . .
C83 C 0.1902(4) 0.9099(8) 0.5366(3) 0.061(2) Uani 1 1 d . . . . .
H83 H 0.164649 0.963863 0.525723 0.073 Uiso 1 1 calc R . . . .
C84 C 0.1777(3) 0.7966(9) 0.5351(3) 0.069(2) Uani 1 1 d . . . . .
H84 H 0.143892 0.773681 0.523252 0.083 Uiso 1 1 calc R . . . .
C85 C 0.2168(3) 0.7137(7) 0.5519(3) 0.0535(18) Uani 1 1 d . . . . .
H85 H 0.208825 0.636370 0.551332 0.064 Uiso 1 1 calc R . . . .
C90 C 0.3750(2) 0.6955(5) 0.5831(2) 0.0358(13) Uani 1 1 d . . . . .
C91 C 0.3944(3) 0.6399(6) 0.5509(2) 0.0428(15) Uani 1 1 d . . . . .
H91 H 0.377550 0.576569 0.535191 0.051 Uiso 1 1 calc R . . . .
C92 C 0.4393(3) 0.6786(7) 0.5417(3) 0.0554(19) Uani 1 1 d . . . . .
H92 H 0.452811 0.639434 0.520351 0.066 Uiso 1 1 calc R . . . .
C93 C 0.4645(3) 0.7752(9) 0.5639(3) 0.066(2) Uani 1 1 d . . . . .
H93 H 0.494044 0.801874 0.557017 0.079 Uiso 1 1 calc R . . . .
C94 C 0.4448(3) 0.8292(8) 0.5958(3) 0.065(2) Uani 1 1 d . . . . .
H94 H 0.460946 0.894094 0.610686 0.078 Uiso 1 1 calc R . . . .
C95 C 0.4009(3) 0.7894(7) 0.6066(3) 0.0537(19) Uani 1 1 d . . . . .
H95 H 0.388804 0.825580 0.629557 0.064 Uiso 1 1 calc R . . . .
B1 B 0.1106(3) 0.4882(6) 0.2287(2) 0.0311(13) Uani 1 1 d . . . . .
H1 H 0.091828 0.479253 0.195848 0.037 Uiso 1 1 calc R . . . .
B2 B 0.3941(3) 0.3375(6) 0.7878(2) 0.0318(14) Uani 1 1 d . . . . .
H2 H 0.409142 0.348827 0.821256 0.038 Uiso 1 1 calc R . . . .
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'
B B 0.0090 0.0039 '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'
Mo Mo -0.0483 2.7339 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
12 0 -17 0.0479
-12 0 17 0.0185
-5 -7 -4 0.0996
9 7 -2 0.1015
17 0 -2 0.0265
-17 0 0 0.0165
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
Br2 Pd1 Br1 85.66(2) . . ?
P1 Pd1 Br1 93.78(4) . . ?
P1 Pd1 Br2 179.40(4) . . ?
C1 Pd1 Br1 173.84(17) . . ?
C1 Pd1 Br2 89.75(17) . . ?
C1 Pd1 P1 90.80(17) . . ?
Br1 Pd2 Br2 85.51(2) . . ?
P2 Pd2 Br1 178.06(5) . . ?
P2 Pd2 Br2 94.55(4) . . ?
C2 Pd2 Br1 89.56(16) . . ?
C2 Pd2 Br2 174.43(16) . . ?
C2 Pd2 P2 90.29(17) . . ?
N3 Mo1 N1 79.55(17) . . ?
N3 Mo1 N5 83.41(17) . . ?
N5 Mo1 N1 82.43(16) . . ?
C1 Mo1 N1 173.9(2) . . ?
C1 Mo1 N3 105.0(2) . . ?
C1 Mo1 N5 101.9(2) . . ?
C1 Mo1 C3 83.8(3) . . ?
C1 Mo1 C4 84.7(3) . . ?
C3 Mo1 N1 91.8(2) . . ?
C3 Mo1 N3 170.8(2) . . ?
C3 Mo1 N5 92.3(2) . . ?
C3 Mo1 C4 88.4(3) . . ?
C4 Mo1 N1 91.0(2) . . ?
C4 Mo1 N3 94.9(2) . . ?
C4 Mo1 N5 173.4(2) . . ?
N9 Mo2 N7 79.47(17) . . ?
N9 Mo2 N11 84.02(17) . . ?
N11 Mo2 N7 82.56(17) . . ?
C2 Mo2 N7 174.4(2) . . ?
C2 Mo2 N9 103.5(2) . . ?
C2 Mo2 N11 102.3(2) . . ?
C2 Mo2 C5 85.2(2) . . ?
C2 Mo2 C6 83.8(3) . . ?
C5 Mo2 N7 89.9(2) . . ?
C5 Mo2 N9 95.8(2) . . ?
C5 Mo2 N11 172.3(2) . . ?
C5 Mo2 C6 86.4(3) . . ?
C6 Mo2 N7 93.5(2) . . ?
C6 Mo2 N9 172.6(2) . . ?
C6 Mo2 N11 92.9(2) . . ?
Pd2 Br1 Pd1 93.95(3) . . ?
Pd1 Br2 Pd2 94.04(3) . . ?
C40 P1 Pd1 111.4(2) . . ?
C50 P1 Pd1 119.60(19) . . ?
C50 P1 C40 103.6(3) . . ?
C50 P1 C60 104.4(3) . . ?
C60 P1 Pd1 109.5(2) . . ?
C60 P1 C40 107.6(3) . . ?
C70 P2 Pd2 120.17(19) . . ?
C70 P2 C90 104.9(3) . . ?
C80 P2 Pd2 113.3(2) . . ?
C80 P2 C70 101.8(3) . . ?
C80 P2 C90 105.7(3) . . ?
C90 P2 Pd2 109.7(2) . . ?
N2 N1 Mo1 118.8(3) . . ?
C11 N1 Mo1 134.8(4) . . ?
C11 N1 N2 106.3(5) . . ?
N1 N2 B1 119.7(5) . . ?
C13 N2 N1 109.8(5) . . ?
C13 N2 B1 130.4(5) . . ?
N4 N3 Mo1 120.5(3) . . ?
C16 N3 Mo1 133.0(4) . . ?
C16 N3 N4 106.6(5) . . ?
N3 N4 B1 121.2(5) . . ?
C18 N4 N3 109.6(5) . . ?
C18 N4 B1 129.2(5) . . ?
N6 N5 Mo1 121.3(4) . . ?
C21 N5 Mo1 133.0(4) . . ?
C21 N5 N6 105.7(5) . . ?
N5 N6 B1 119.7(5) . . ?
C23 N6 N5 110.5(5) . . ?
C23 N6 B1 129.7(5) . . ?
N8 N7 Mo2 118.2(3) . . ?
C26 N7 Mo2 135.2(4) . . ?
C26 N7 N8 106.3(5) . . ?
N7 N8 B2 119.0(5) . . ?
C28 N8 N7 109.2(5) . . ?
C28 N8 B2 131.8(5) . . ?
N10 N9 Mo2 121.0(3) . . ?
C31 N9 Mo2 133.0(4) . . ?
C31 N9 N10 106.0(5) . . ?
N9 N10 B2 118.9(5) . . ?
C33 N10 N9 110.1(5) . . ?
C33 N10 B2 131.0(5) . . ?
N12 N11 Mo2 120.7(3) . . ?
C36 N11 Mo2 132.6(4) . . ?
C36 N11 N12 106.6(5) . . ?
N11 N12 B2 118.8(4) . . ?
C38 N12 N11 109.2(5) . . ?
C38 N12 B2 131.7(5) . . ?
Mo1 C1 Pd1 166.1(3) . . ?
Mo2 C2 Pd2 166.5(3) . . ?
O1 C3 Mo1 179.2(6) . . ?
O2 C4 Mo1 177.9(7) . . ?
O3 C5 Mo2 178.2(6) . . ?
O4 C6 Mo2 178.5(6) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
N1 C11 C10 121.9(6) . . ?
N1 C11 C12 109.3(6) . . ?
C12 C11 C10 128.8(6) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 107.0(6) . . ?
C13 C12 H12 126.5 . . ?
N2 C13 C12 107.5(6) . . ?
N2 C13 C14 123.3(7) . . ?
C12 C13 C14 129.2(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N3 C16 C15 121.8(6) . . ?
N3 C16 C17 110.0(6) . . ?
C17 C16 C15 128.1(6) . . ?
C16 C17 H17 127.2 . . ?
C18 C17 C16 105.7(6) . . ?
C18 C17 H17 127.2 . . ?
N4 C18 C17 108.1(6) . . ?
N4 C18 C19 123.4(6) . . ?
C17 C18 C19 128.5(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N5 C21 C20 122.3(6) . . ?
N5 C21 C22 110.6(6) . . ?
C22 C21 C20 127.0(6) . . ?
C21 C22 H22 127.2 . . ?
C23 C22 C21 105.6(5) . . ?
C23 C22 H22 127.2 . . ?
N6 C23 C22 107.6(5) . . ?
N6 C23 C24 122.9(6) . . ?
C22 C23 C24 129.5(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N7 C26 C25 121.5(6) . . ?
N7 C26 C27 110.5(6) . . ?
C27 C26 C25 127.9(6) . . ?
C26 C27 H27 127.1 . . ?
C28 C27 C26 105.8(5) . . ?
C28 C27 H27 127.1 . . ?
N8 C28 C27 108.2(5) . . ?
N8 C28 C29 122.2(6) . . ?
C27 C28 C29 129.6(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N9 C31 C30 122.1(6) . . ?
N9 C31 C32 109.8(6) . . ?
C32 C31 C30 128.2(6) . . ?
C31 C32 H32 127.1 . . ?
C33 C32 C31 105.7(6) . . ?
C33 C32 H32 127.1 . . ?
N10 C33 C32 108.4(6) . . ?
N10 C33 C34 123.9(6) . . ?
C32 C33 C34 127.7(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N11 C36 C35 122.2(6) . . ?
N11 C36 C37 109.3(6) . . ?
C37 C36 C35 128.4(6) . . ?
C36 C37 H37 126.7 . . ?
C38 C37 C36 106.6(6) . . ?
C38 C37 H37 126.7 . . ?
N12 C38 C37 108.2(6) . . ?
N12 C38 C39 122.0(6) . . ?
C37 C38 C39 129.7(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P1 121.8(6) . . ?
C45 C40 P1 118.8(5) . . ?
C45 C40 C41 119.3(7) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(8) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(8) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(8) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(9) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 120.2(8) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C51 C50 P1 120.7(5) . . ?
C51 C50 C55 118.4(5) . . ?
C55 C50 P1 120.9(5) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(6) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(6) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(6) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.6(6) . . ?
C54 C55 H55 119.7 . . ?
C61 C60 P1 123.2(5) . . ?
C65 C60 P1 119.9(5) . . ?
C65 C60 C61 116.9(7) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.3(8) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(8) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 120.8 . . ?
C62 C63 C64 118.4(8) . . ?
C64 C63 H63 120.8 . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.3(8) . . ?
C65 C64 H64 119.4 . . ?
C60 C65 H65 119.4 . . ?
C64 C65 C60 121.1(8) . . ?
C64 C65 H65 119.4 . . ?
C71 C70 P2 121.5(5) . . ?
C71 C70 C75 119.6(6) . . ?
C75 C70 P2 118.9(4) . . ?
C70 C71 H71 118.9 . . ?
C70 C71 C72 122.1(7) . . ?
C72 C71 H71 118.9 . . ?
C71 C72 H72 120.8 . . ?
C71 C72 C73 118.3(7) . . ?
C73 C72 H72 120.8 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.7(6) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.5(7) . . ?
C75 C74 H74 119.3 . . ?
C70 C75 H75 121.1 . . ?
C74 C75 C70 117.9(7) . . ?
C74 C75 H75 121.1 . . ?
C81 C80 P2 122.8(6) . . ?
C81 C80 C85 119.0(7) . . ?
C85 C80 P2 118.1(6) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 C80 121.4(8) . . ?
C82 C81 H81 119.3 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0(8) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 119.5 . . ?
C82 C83 C84 121.0(8) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 120.2 . . ?
C83 C84 C85 119.6(9) . . ?
C85 C84 H84 120.2 . . ?
C80 C85 C84 119.0(8) . . ?
C80 C85 H85 120.5 . . ?
C84 C85 H85 120.5 . . ?
C91 C90 P2 119.3(5) . . ?
C91 C90 C95 119.5(6) . . ?
C95 C90 P2 121.2(5) . . ?
C90 C91 H91 120.2 . . ?
C90 C91 C92 119.7(7) . . ?
C92 C91 H91 120.2 . . ?
C91 C92 H92 119.4 . . ?
C91 C92 C93 121.2(7) . . ?
C93 C92 H92 119.4 . . ?
C92 C93 H93 120.8 . . ?
C94 C93 C92 118.4(7) . . ?
C94 C93 H93 120.8 . . ?
C93 C94 H94 119.4 . . ?
C93 C94 C95 121.2(8) . . ?
C95 C94 H94 119.4 . . ?
C90 C95 H95 120.0 . . ?
C94 C95 C90 120.0(7) . . ?
C94 C95 H95 120.0 . . ?
N2 B1 H1 109.7 . . ?
N4 B1 N2 108.7(5) . . ?
N4 B1 H1 109.7 . . ?
N6 B1 N2 109.5(5) . . ?
N6 B1 N4 109.6(5) . . ?
N6 B1 H1 109.7 . . ?
N8 B2 N10 110.2(5) . . ?
N8 B2 H2 108.3 . . ?
N10 B2 H2 108.3 . . ?
N12 B2 N8 110.6(5) . . ?
N12 B2 N10 111.2(5) . . ?
N12 B2 H2 108.3 . . ?
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
Pd1 Br1 2.5653(8) . ?
Pd1 Br2 2.5046(8) . ?
Pd1 P1 2.2675(15) . ?
Pd1 C1 1.922(6) . ?
Pd2 Br1 2.5100(8) . ?
Pd2 Br2 2.5668(8) . ?
Pd2 P2 2.2676(15) . ?
Pd2 C2 1.923(6) . ?
Mo1 N1 2.324(5) . ?
Mo1 N3 2.219(5) . ?
Mo1 N5 2.220(5) . ?
Mo1 C1 1.808(6) . ?
Mo1 C3 1.977(6) . ?
Mo1 C4 1.997(6) . ?
Mo2 N7 2.333(5) . ?
Mo2 N9 2.213(5) . ?
Mo2 N11 2.233(5) . ?
Mo2 C2 1.805(6) . ?
Mo2 C5 1.987(6) . ?
Mo2 C6 1.998(6) . ?
P1 C40 1.830(6) . ?
P1 C50 1.819(6) . ?
P1 C60 1.825(6) . ?
P2 C70 1.830(6) . ?
P2 C80 1.815(7) . ?
P2 C90 1.835(6) . ?
O1 C3 1.157(8) . ?
O2 C4 1.149(8) . ?
O3 C5 1.149(8) . ?
O4 C6 1.148(8) . ?
N1 N2 1.379(7) . ?
N1 C11 1.349(8) . ?
N2 C13 1.356(8) . ?
N2 B1 1.547(8) . ?
N3 N4 1.367(7) . ?
N3 C16 1.348(7) . ?
N4 C18 1.363(8) . ?
N4 B1 1.542(8) . ?
N5 N6 1.380(6) . ?
N5 C21 1.328(7) . ?
N6 C23 1.338(8) . ?
N6 B1 1.538(8) . ?
N7 N8 1.383(7) . ?
N7 C26 1.338(8) . ?
N8 C28 1.362(7) . ?
N8 B2 1.532(8) . ?
N9 N10 1.383(6) . ?
N9 C31 1.345(7) . ?
N10 C33 1.353(8) . ?
N10 B2 1.546(8) . ?
N11 N12 1.386(7) . ?
N11 C36 1.329(7) . ?
N12 C38 1.344(8) . ?
N12 B2 1.526(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.505(9) . ?
C11 C12 1.391(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(10) . ?
C13 C14 1.498(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.514(10) . ?
C16 C17 1.397(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(10) . ?
C18 C19 1.500(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.494(9) . ?
C21 C22 1.393(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(9) . ?
C23 C24 1.500(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.488(9) . ?
C26 C27 1.395(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(9) . ?
C28 C29 1.505(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.518(9) . ?
C31 C32 1.417(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(10) . ?
C33 C34 1.493(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.493(9) . ?
C36 C37 1.397(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.359(10) . ?
C38 C39 1.509(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.400(9) . ?
C40 C45 1.366(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.363(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(14) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.399(11) . ?
C45 H45 0.9300 . ?
C50 C51 1.401(8) . ?
C50 C55 1.408(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.397(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.378(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(9) . ?
C55 H55 0.9300 . ?
C60 C61 1.397(9) . ?
C60 C65 1.390(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.372(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.368(13) . ?
C63 H63 0.9300 . ?
C63 C64 1.377(13) . ?
C64 H64 0.9300 . ?
C64 C65 1.370(11) . ?
C65 H65 0.9300 . ?
C70 C71 1.371(9) . ?
C70 C75 1.406(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.376(9) . ?
C72 H72 0.9300 . ?
C72 C73 1.394(11) . ?
C73 H73 0.9300 . ?
C73 C74 1.355(11) . ?
C74 H74 0.9300 . ?
C74 C75 1.401(9) . ?
C75 H75 0.9300 . ?
C80 C81 1.382(9) . ?
C80 C85 1.394(10) . ?
C81 H81 0.9300 . ?
C81 C82 1.378(10) . ?
C82 H82 0.9300 . ?
C82 C83 1.363(13) . ?
C83 H83 0.9300 . ?
C83 C84 1.368(13) . ?
C84 H84 0.9300 . ?
C84 C85 1.429(11) . ?
C85 H85 0.9300 . ?
C90 C91 1.367(9) . ?
C90 C95 1.391(9) . ?
C91 H91 0.9300 . ?
C91 C92 1.388(10) . ?
C92 H92 0.9300 . ?
C92 C93 1.395(12) . ?
C93 H93 0.9300 . ?
C93 C94 1.356(12) . ?
C94 H94 0.9300 . ?
C94 C95 1.387(11) . ?
C95 H95 0.9300 . ?
B1 H1 0.9800 . ?
B2 H2 0.9800 . ?
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
11.8271 0.3646 -17.0600 0.0087 0.0280 -0.9996
-11.5133 0.0606 17.2949 -0.0229 -0.0875 0.9959
-5.1820 -6.9470 -3.7521 0.2319 0.9706 0.0648
8.5523 6.6384 -1.7918 -0.2151 -0.9028 -0.3723
17.3366 -0.3520 -2.1128 -0.8245 -0.0645 -0.5622
-16.8670 0.4608 -0.2621 0.8876 0.0697 0.4552
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 -0.157 0.000 533.0 110.4 ?
2 0.000 -0.684 0.500 739.4 160.8 ?
3 0.500 0.908 1.000 739.4 160.8 ?
4 0.500 0.475 0.500 533.0 110.4 ?
