# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1988587'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 B Br Mo N6 O2 P2 Pt, 3(C4 H10 O)'
_chemical_formula_sum            'C66 H82 B Br Mo N6 O5 P2 Pt'
_chemical_formula_weight         1483.07

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'
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'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.4595(4)
_cell_length_b                   12.1952(2)
_cell_length_c                   24.7641(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5130(10)
_cell_angle_gamma                90.00
_cell_volume                     6621.73(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    174314
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      30.508

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93508
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         30.00
_reflns_number_total             19277
_reflns_number_gt                15430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        Scalepack
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'

_refine_special_details          
;
 One of the three ether molecules in the asym. unit is twofold disordered,
 s.o.f. 0.50 each.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0385P)²+1.3909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19277
_refine_ls_number_parameters     763
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.165061(4) 0.177567(8) 0.411884(4) 0.01442(3) Uani 1 1 d . . .
Mo1 Mo 0.318724(10) 0.294530(19) 0.479487(9) 0.01656(5) Uani 1 1 d . . .
Br1 Br 0.062122(12) 0.08859(2) 0.373392(11) 0.02140(6) Uani 1 1 d . . .
P1 P 0.10786(3) 0.30652(5) 0.44787(3) 0.01569(13) Uani 1 1 d . . .
P2 P 0.19974(3) 0.05972(5) 0.35152(3) 0.01597(13) Uani 1 1 d . . .
O1 O 0.36439(10) 0.25003(17) 0.37038(8) 0.0291(5) Uani 1 1 d . . .
O2 O 0.33982(10) 0.05495(17) 0.52672(9) 0.0308(5) Uani 1 1 d . . .
N1 N 0.41914(10) 0.33431(18) 0.52339(10) 0.0202(5) Uani 1 1 d . . .
N2 N 0.43202(10) 0.43507(19) 0.54816(9) 0.0204(5) Uani 1 1 d . . .
N3 N 0.30532(10) 0.35458(18) 0.56161(9) 0.0187(4) Uani 1 1 d . . .
N4 N 0.33695(10) 0.44499(19) 0.58606(9) 0.0205(5) Uani 1 1 d . . .
N5 N 0.31891(10) 0.47424(18) 0.45907(9) 0.0200(5) Uani 1 1 d . . .
N6 N 0.34292(10) 0.54892(18) 0.49962(9) 0.0197(5) Uani 1 1 d . . .
B1 B 0.37931(15) 0.5101(3) 0.55641(13) 0.0210(6) Uani 1 1 d . . .
H1 H 0.3962 0.5751 0.5793 0.025 Uiso 1 1 calc R . .
C1 C 0.47675(14) 0.1702(2) 0.50431(14) 0.0299(7) Uani 1 1 d . . .
H1A H 0.4692 0.1172 0.5318 0.045 Uiso 1 1 d R . .
H1B H 0.5175 0.1579 0.4972 0.045 Uiso 1 1 d R . .
H1C H 0.4461 0.1609 0.4699 0.045 Uiso 1 1 d R . .
C2 C 0.47290(13) 0.2841(2) 0.52576(11) 0.0229(6) Uani 1 1 d . . .
C3 C 0.52028(13) 0.3538(3) 0.55130(12) 0.0256(6) Uani 1 1 d . . .
H3 H 0.5628 0.3391 0.5577 0.031 Uiso 1 1 calc R . .
C4 C 0.49316(13) 0.4475(2) 0.56518(11) 0.0236(6) Uani 1 1 d . . .
C5 C 0.52233(14) 0.5500(2) 0.59253(13) 0.0305(7) Uani 1 1 d . . .
H5A H 0.5097 0.6129 0.5681 0.046 Uiso 1 1 d R . .
H5B H 0.5668 0.5426 0.5998 0.046 Uiso 1 1 d R . .
H5C H 0.5095 0.5614 0.6275 0.046 Uiso 1 1 d R . .
C6 C 0.23731(13) 0.2119(2) 0.58712(12) 0.0246(6) Uani 1 1 d . . .
H6A H 0.2205 0.2058 0.5473 0.037 Uiso 1 1 d R . .
H6B H 0.2039 0.2167 0.6067 0.037 Uiso 1 1 d R . .
H6C H 0.2623 0.1473 0.5999 0.037 Uiso 1 1 d R . .
C7 C 0.27581(13) 0.3126(2) 0.59843(12) 0.0213(6) Uani 1 1 d . . .
C8 C 0.28859(14) 0.3762(3) 0.64670(12) 0.0285(7) Uani 1 1 d . . .
H8 H 0.2737 0.3644 0.6793 0.034 Uiso 1 1 calc R . .
C9 C 0.32691(14) 0.4589(2) 0.63762(12) 0.0275(6) Uani 1 1 d . . .
C10 C 0.35444(19) 0.5499(3) 0.67494(14) 0.0465(10) Uani 1 1 d . . .
H10A H 0.3989 0.5416 0.6842 0.070 Uiso 1 1 d R . .
H10B H 0.3387 0.5477 0.7089 0.070 Uiso 1 1 d R . .
H10C H 0.3438 0.6203 0.6562 0.070 Uiso 1 1 d R . .
C11 C 0.26459(14) 0.4787(2) 0.36005(12) 0.0278(6) Uani 1 1 d . . .
H11A H 0.2960 0.4517 0.3414 0.042 Uiso 1 1 d R . .
H11B H 0.2387 0.5321 0.3363 0.042 Uiso 1 1 d R . .
H11C H 0.2395 0.4171 0.3675 0.042 Uiso 1 1 d R . .
C12 C 0.29431(12) 0.5323(2) 0.41333(11) 0.0212(6) Uani 1 1 d . . .
C13 C 0.30118(13) 0.6445(2) 0.42522(12) 0.0243(6) Uani 1 1 d . . .
H13 H 0.2875 0.7036 0.4006 0.029 Uiso 1 1 calc R . .
C14 C 0.33168(13) 0.6523(2) 0.47954(12) 0.0218(6) Uani 1 1 d . . .
C15 C 0.35076(14) 0.7515(2) 0.51483(13) 0.0294(7) Uani 1 1 d . . .
H15A H 0.3334 0.7477 0.5479 0.044 Uiso 1 1 d R . .
H15B H 0.3359 0.8177 0.4937 0.044 Uiso 1 1 d R . .
H15C H 0.3954 0.7539 0.5260 0.044 Uiso 1 1 d R . .
C16 C 0.34699(12) 0.2608(2) 0.41026(12) 0.0208(5) Uani 1 1 d . . .
C17 C 0.33184(12) 0.1423(2) 0.50799(11) 0.0224(6) Uani 1 1 d . . .
C18 C 0.24313(12) 0.2452(2) 0.44514(10) 0.0170(5) Uani 1 1 d . . .
C19 C 0.06796(12) 0.3954(2) 0.39228(11) 0.0189(5) Uani 1 1 d . . .
C20 C 0.03810(13) 0.4900(2) 0.40451(12) 0.0244(6) Uani 1 1 d . . .
H20 H 0.0404 0.5096 0.4420 0.029 Uiso 1 1 calc R . .
C21 C 0.00556(14) 0.5552(2) 0.36307(13) 0.0296(7) Uani 1 1 d . . .
H21 H -0.0146 0.6189 0.3721 0.035 Uiso 1 1 calc R . .
C22 C 0.00209(14) 0.5277(3) 0.30791(13) 0.0304(7) Uani 1 1 d . . .
H22 H -0.0212 0.5716 0.2793 0.036 Uiso 1 1 calc R . .
C23 C 0.03276(14) 0.4363(2) 0.29506(12) 0.0270(6) Uani 1 1 d . . .
H23 H 0.0314 0.4187 0.2574 0.032 Uiso 1 1 calc R . .
C24 C 0.06534(13) 0.3703(2) 0.33654(11) 0.0220(6) Uani 1 1 d . . .
H24 H 0.0861 0.3076 0.3272 0.026 Uiso 1 1 calc R . .
C25 C 0.14000(12) 0.4073(2) 0.50055(11) 0.0180(5) Uani 1 1 d . . .
C26 C 0.12149(13) 0.4149(2) 0.55080(11) 0.0235(6) Uani 1 1 d . . .
H26 H 0.0944 0.3617 0.5600 0.028 Uiso 1 1 calc R . .
C27 C 0.14249(14) 0.5000(2) 0.58747(12) 0.0270(6) Uani 1 1 d . . .
H27 H 0.1298 0.5044 0.6216 0.032 Uiso 1 1 calc R . .
C28 C 0.18184(14) 0.5783(2) 0.57432(13) 0.0262(6) Uani 1 1 d . . .
H28 H 0.1956 0.6370 0.5991 0.031 Uiso 1 1 calc R . .
C29 C 0.20105(13) 0.5704(2) 0.52476(13) 0.0260(6) Uani 1 1 d . . .
H29 H 0.2285 0.6233 0.5159 0.031 Uiso 1 1 calc R . .
C30 C 0.18041(13) 0.4859(2) 0.48824(12) 0.0226(6) Uani 1 1 d . . .
H30 H 0.1938 0.4812 0.4545 0.027 Uiso 1 1 calc R . .
C31 C 0.04967(12) 0.2424(2) 0.47833(11) 0.0175(5) Uani 1 1 d . . .
C32 C 0.06755(13) 0.1553(2) 0.51497(11) 0.0209(5) Uani 1 1 d . . .
H32 H 0.1081 0.1283 0.5212 0.025 Uiso 1 1 calc R . .
C33 C 0.02607(13) 0.1083(2) 0.54227(11) 0.0225(6) Uani 1 1 d . . .
H33 H 0.0384 0.0492 0.5672 0.027 Uiso 1 1 calc R . .
C34 C -0.03298(14) 0.1472(3) 0.53344(13) 0.0286(7) Uani 1 1 d . . .
H34 H -0.0610 0.1154 0.5527 0.034 Uiso 1 1 calc R . .
C35 C -0.05143(14) 0.2323(3) 0.49663(13) 0.0294(7) Uani 1 1 d . . .
H35 H -0.0923 0.2580 0.4902 0.035 Uiso 1 1 calc R . .
C36 C -0.01015(13) 0.2804(2) 0.46898(12) 0.0236(6) Uani 1 1 d . . .
H36 H -0.0229 0.3390 0.4438 0.028 Uiso 1 1 calc R . .
C37 C 0.17432(12) -0.0830(2) 0.34929(12) 0.0197(5) Uani 1 1 d . . .
C38 C 0.16277(13) -0.1332(2) 0.39594(12) 0.0236(6) Uani 1 1 d . . .
H38 H 0.1650 -0.0915 0.4287 0.028 Uiso 1 1 calc R . .
C39 C 0.14791(14) -0.2442(2) 0.39563(14) 0.0296(7) Uani 1 1 d . . .
H39 H 0.1407 -0.2781 0.4282 0.036 Uiso 1 1 calc R . .
C40 C 0.14369(14) -0.3043(2) 0.34797(15) 0.0311(7) Uani 1 1 d . . .
H40 H 0.1325 -0.3794 0.3474 0.037 Uiso 1 1 calc R . .
C41 C 0.15565(14) -0.2560(2) 0.30088(14) 0.0322(7) Uani 1 1 d . . .
H41 H 0.1529 -0.2981 0.2682 0.039 Uiso 1 1 calc R . .
C42 C 0.17180(13) -0.1456(2) 0.30151(12) 0.0251(6) Uani 1 1 d . . .
H42 H 0.1811 -0.1128 0.2695 0.030 Uiso 1 1 calc R . .
C43 C 0.16822(12) 0.1181(2) 0.28403(11) 0.0194(5) Uani 1 1 d . . .
C44 C 0.11379(13) 0.0809(2) 0.25080(11) 0.0229(6) Uani 1 1 d . . .
H44 H 0.0931 0.0203 0.2624 0.027 Uiso 1 1 calc R . .
C45 C 0.08963(15) 0.1321(3) 0.20091(12) 0.0295(7) Uani 1 1 d . . .
H45 H 0.0523 0.1068 0.1787 0.035 Uiso 1 1 calc R . .
C46 C 0.11953(15) 0.2199(3) 0.18319(13) 0.0314(7) Uani 1 1 d . . .
H46 H 0.1033 0.2537 0.1486 0.038 Uiso 1 1 calc R . .
C47 C 0.17339(15) 0.2583(2) 0.21629(13) 0.0296(7) Uani 1 1 d . . .
H47 H 0.1940 0.3184 0.2042 0.035 Uiso 1 1 calc R . .
C48 C 0.19742(14) 0.2094(2) 0.26709(12) 0.0230(6) Uani 1 1 d . . .
H48 H 0.2335 0.2379 0.2902 0.028 Uiso 1 1 calc R . .
C49 C 0.28008(12) 0.0351(2) 0.35255(11) 0.0176(5) Uani 1 1 d . . .
C50 C 0.31514(13) -0.0049(2) 0.40194(12) 0.0220(6) Uani 1 1 d . . .
H50 H 0.2971 -0.0149 0.4329 0.026 Uiso 1 1 calc R . .
C51 C 0.37637(14) -0.0302(2) 0.40645(14) 0.0290(7) Uani 1 1 d . . .
H51 H 0.4000 -0.0567 0.4405 0.035 Uiso 1 1 calc R . .
C52 C 0.40315(14) -0.0167(2) 0.36107(14) 0.0298(7) Uani 1 1 d . . .
H52 H 0.4451 -0.0328 0.3642 0.036 Uiso 1 1 calc R . .
C53 C 0.36829(14) 0.0202(2) 0.31167(14) 0.0282(7) Uani 1 1 d . . .
H53 H 0.3863 0.0284 0.2806 0.034 Uiso 1 1 calc R . .
C54 C 0.30701(13) 0.0457(2) 0.30677(12) 0.0226(6) Uani 1 1 d . . .
H54 H 0.2834 0.0702 0.2724 0.027 Uiso 1 1 calc R . .
C55A C 0.1930(11) 0.3989(13) 0.7576(9) 0.080(6) Uani 0.50 1 d PD A 1
H55A H 0.1657 0.4618 0.7477 0.119 Uiso 0.50 1 d PR A 1
H55B H 0.2335 0.4174 0.7514 0.119 Uiso 0.50 1 d PR A 1
H55C H 0.1963 0.3807 0.7967 0.119 Uiso 0.50 1 d PR A 1
C56A C 0.1679(9) 0.302(2) 0.7224(16) 0.057(5) Uani 0.50 1 d PD A 1
H56A H 0.1646 0.3200 0.6828 0.068 Uiso 0.50 1 calc PR A 1
H56B H 0.1957 0.2387 0.7317 0.068 Uiso 0.50 1 calc PR A 1
O3A O 0.1091(13) 0.275(2) 0.7317(17) 0.039(3) Uani 0.50 1 d PD A 1
C57A C 0.0838(8) 0.188(3) 0.6950(13) 0.041(3) Uani 0.50 1 d PD A 1
H57A H 0.1114 0.1234 0.7005 0.049 Uiso 0.50 1 calc PR A 1
H57B H 0.0778 0.2119 0.6561 0.049 Uiso 0.50 1 calc PR A 1
C58A C 0.0237(6) 0.159(2) 0.7087(11) 0.047(3) Uani 0.50 1 d PD A 1
H58A H 0.0000 0.2256 0.7101 0.071 Uiso 0.50 1 d PR A 1
H58B H 0.0308 0.1217 0.7446 0.071 Uiso 0.50 1 d PR A 1
H58C H 0.0010 0.1096 0.6801 0.071 Uiso 0.50 1 d PR A 1
C55B C 0.1984(11) 0.3438(14) 0.7682(9) 0.080(6) Uani 0.50 1 d PD B 2
H55D H 0.1821 0.4185 0.7637 0.119 Uiso 0.50 1 d PR B 2
H55E H 0.2417 0.3448 0.7668 0.119 Uiso 0.50 1 d PR B 2
H55F H 0.1940 0.3146 0.8040 0.119 Uiso 0.50 1 d PR B 2
C56B C 0.1639(9) 0.272(3) 0.7225(16) 0.057(5) Uani 0.50 1 d PD B 2
H56C H 0.1601 0.3098 0.6864 0.068 Uiso 0.50 1 calc PR B 2
H56D H 0.1862 0.2026 0.7212 0.068 Uiso 0.50 1 calc PR B 2
O3B O 0.1047(12) 0.250(2) 0.7324(17) 0.039(3) Uani 0.50 1 d PD B 2
C57B C 0.0669(8) 0.178(3) 0.6946(13) 0.041(3) Uani 0.50 1 d PD B 2
H57C H 0.0867 0.1049 0.6961 0.049 Uiso 0.50 1 calc PR B 2
H57D H 0.0620 0.2064 0.6565 0.049 Uiso 0.50 1 calc PR B 2
C58B C 0.0051(6) 0.165(2) 0.7082(12) 0.047(3) Uani 0.50 1 d PD B 2
H58D H 0.0100 0.1512 0.7478 0.071 Uiso 0.50 1 d PR B 2
H58E H -0.0166 0.1039 0.6871 0.071 Uiso 0.50 1 d PR B 2
H58F H -0.0183 0.2330 0.6984 0.071 Uiso 0.50 1 d PR B 2
C59 C 0.8918(2) 0.2538(4) 0.30922(17) 0.0595(12) Uani 1 1 d . . .
H59A H 0.8533 0.2737 0.2841 0.089 Uiso 1 1 d R . .
H59B H 0.9231 0.2410 0.2878 0.089 Uiso 1 1 d R . .
H59C H 0.9048 0.3135 0.3356 0.089 Uiso 1 1 d R . .
C60 C 0.88292(19) 0.1518(3) 0.33991(17) 0.0476(10) Uani 1 1 d . . .
H60A H 0.8711 0.0906 0.3135 0.057 Uiso 1 1 calc R . .
H60B H 0.9216 0.1318 0.3657 0.057 Uiso 1 1 calc R . .
O4 O 0.83653(11) 0.16962(17) 0.37002(10) 0.0362(5) Uani 1 1 d . . .
C61 C 0.82735(18) 0.0766(3) 0.40168(17) 0.0442(9) Uani 1 1 d . . .
H61A H 0.8660 0.0566 0.4275 0.053 Uiso 1 1 calc R . .
H61B H 0.8140 0.0134 0.3769 0.053 Uiso 1 1 calc R . .
C62 C 0.77951(18) 0.1033(3) 0.43370(17) 0.0493(10) Uani 1 1 d . . .
H62A H 0.7930 0.1659 0.4581 0.074 Uiso 1 1 d R . .
H62B H 0.7731 0.0397 0.4559 0.074 Uiso 1 1 d R . .
H62C H 0.7412 0.1217 0.4079 0.074 Uiso 1 1 d R . .
C63 C 0.97269(19) 0.6680(3) 0.14818(17) 0.0469(9) Uani 1 1 d . . .
H63A H 1.0062 0.6638 0.1809 0.070 Uiso 1 1 d R . .
H63B H 0.9540 0.7409 0.1462 0.070 Uiso 1 1 d R . .
H63C H 0.9886 0.6551 0.1149 0.070 Uiso 1 1 d R . .
C64 C 0.92574(16) 0.5825(3) 0.15220(15) 0.0430(9) Uani 1 1 d . . .
H64A H 0.9082 0.5973 0.1849 0.052 Uiso 1 1 calc R . .
H64B H 0.8923 0.5855 0.1188 0.052 Uiso 1 1 calc R . .
O5 O 0.95289(10) 0.47639(19) 0.15696(9) 0.0354(5) Uani 1 1 d . . .
C65 C 0.91166(16) 0.3928(3) 0.16496(15) 0.0420(9) Uani 1 1 d . . .
H65A H 0.8742 0.3965 0.1353 0.050 Uiso 1 1 calc R . .
H65B H 0.9000 0.4035 0.2009 0.050 Uiso 1 1 calc R . .
C66 C 0.94167(18) 0.2824(3) 0.16395(15) 0.0457(9) Uani 1 1 d . . .
H66A H 0.9552 0.2740 0.1291 0.068 Uiso 1 1 d R . .
H66B H 0.9124 0.2244 0.1670 0.068 Uiso 1 1 d R . .
H66C H 0.9769 0.2771 0.1951 0.068 Uiso 1 1 d R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pt1 C18 1.951(3) . ?
Pt1 P2 2.3262(6) . ?
Pt1 P1 2.3267(6) . ?
Pt1 Br1 2.5448(3) . ?
Mo1 C18 1.828(3) . ?
Mo1 C17 1.985(3) . ?
Mo1 C16 1.995(3) . ?
Mo1 N3 2.242(2) . ?
Mo1 N5 2.249(2) . ?
Mo1 N1 2.333(2) . ?
P1 C31 1.821(3) . ?
P1 C25 1.824(3) . ?
P1 C19 1.827(3) . ?
P2 C43 1.813(3) . ?
P2 C49 1.824(3) . ?
P2 C37 1.828(3) . ?
O1 C16 1.146(3) . ?
O2 C17 1.160(3) . ?
N1 C2 1.344(4) . ?
N1 N2 1.376(3) . ?
N2 C4 1.355(3) . ?
N2 B1 1.545(4) . ?
N3 C7 1.340(3) . ?
N3 N4 1.379(3) . ?
N4 C9 1.355(3) . ?
N4 B1 1.542(4) . ?
N5 C12 1.349(3) . ?
N5 N6 1.376(3) . ?
N6 C14 1.358(3) . ?
N6 B1 1.540(4) . ?
B1 H1 1.0000 . ?
C1 C2 1.496(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.401(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.503(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.492(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.401(4) . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.491(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.494(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.401(4) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.500(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C20 1.400(4) . ?
C19 C24 1.402(4) . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.398(4) . ?
C25 C30 1.398(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(4) . ?
C31 C32 1.398(4) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.381(4) . ?
C37 C42 1.399(4) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C43 C48 1.402(4) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.391(4) . ?
C49 C54 1.402(4) . ?
C50 C51 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55A C56A 1.504(6) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A O3A 1.430(4) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
O3A C57A 1.429(4) . ?
C57A C58A 1.504(6) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C55B C56B 1.504(6) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B O3B 1.430(4) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
O3B C57B 1.429(4) . ?
C57B C58B 1.504(6) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59 C60 1.493(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O4 1.423(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O4 C61 1.420(4) . ?
C61 C62 1.503(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.501(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 O5 1.425(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O5 C65 1.420(4) . ?
C65 C66 1.508(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

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
C18 Pt1 P2 97.89(7) . . ?
C18 Pt1 P1 94.16(7) . . ?
P2 Pt1 P1 162.40(2) . . ?
C18 Pt1 Br1 177.09(7) . . ?
P2 Pt1 Br1 84.223(18) . . ?
P1 Pt1 Br1 84.230(18) . . ?
C18 Mo1 C17 84.79(11) . . ?
C18 Mo1 C16 88.22(11) . . ?
C17 Mo1 C16 93.59(11) . . ?
C18 Mo1 N3 103.63(9) . . ?
C17 Mo1 N3 91.24(10) . . ?
C16 Mo1 N3 167.58(10) . . ?
C18 Mo1 N5 105.22(10) . . ?
C17 Mo1 N5 169.62(10) . . ?
C16 Mo1 N5 89.49(9) . . ?
N3 Mo1 N5 83.85(8) . . ?
C18 Mo1 N1 172.74(10) . . ?
C17 Mo1 N1 88.55(10) . . ?
C16 Mo1 N1 89.30(10) . . ?
N3 Mo1 N1 79.38(8) . . ?
N5 Mo1 N1 81.57(8) . . ?
C31 P1 C25 101.61(12) . . ?
C31 P1 C19 106.73(12) . . ?
C25 P1 C19 101.11(12) . . ?
C31 P1 Pt1 111.96(9) . . ?
C25 P1 Pt1 124.31(9) . . ?
C19 P1 Pt1 109.50(9) . . ?
C43 P2 C49 105.36(12) . . ?
C43 P2 C37 106.79(13) . . ?
C49 P2 C37 98.34(12) . . ?
C43 P2 Pt1 103.39(8) . . ?
C49 P2 Pt1 124.10(9) . . ?
C37 P2 Pt1 117.49(9) . . ?
C2 N1 N2 106.7(2) . . ?
C2 N1 Mo1 133.99(19) . . ?
N2 N1 Mo1 118.83(16) . . ?
C4 N2 N1 109.9(2) . . ?
C4 N2 B1 130.3(2) . . ?
N1 N2 B1 119.7(2) . . ?
C7 N3 N4 106.9(2) . . ?
C7 N3 Mo1 132.52(18) . . ?
N4 N3 Mo1 120.11(16) . . ?
C9 N4 N3 109.8(2) . . ?
C9 N4 B1 129.1(2) . . ?
N3 N4 B1 121.0(2) . . ?
C12 N5 N6 106.8(2) . . ?
C12 N5 Mo1 132.86(19) . . ?
N6 N5 Mo1 120.02(16) . . ?
C14 N6 N5 109.6(2) . . ?
C14 N6 B1 129.7(2) . . ?
N5 N6 B1 120.6(2) . . ?
N6 B1 N4 109.4(2) . . ?
N6 B1 N2 109.4(2) . . ?
N4 B1 N2 109.1(2) . . ?
N6 B1 H1 109.6 . . ?
N4 B1 H1 109.6 . . ?
N2 B1 H1 109.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.3(3) . . ?
N1 C2 C1 121.9(3) . . ?
C3 C2 C1 128.8(3) . . ?
C4 C3 C2 106.4(3) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N2 C4 C3 107.7(3) . . ?
N2 C4 C5 123.2(3) . . ?
C3 C4 C5 129.2(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.2(2) . . ?
N3 C7 C6 122.6(2) . . ?
C8 C7 C6 128.2(3) . . ?
C9 C8 C7 106.6(2) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
N4 C9 C8 107.5(3) . . ?
N4 C9 C10 123.1(3) . . ?
C8 C9 C10 129.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.3(2) . . ?
N5 C12 C11 122.4(2) . . ?
C13 C12 C11 128.4(3) . . ?
C14 C13 C12 106.3(2) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N6 C14 C13 108.0(2) . . ?
N6 C14 C15 121.9(3) . . ?
C13 C14 C15 130.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 Mo1 174.6(2) . . ?
O2 C17 Mo1 177.3(2) . . ?
Mo1 C18 Pt1 173.97(15) . . ?
C20 C19 C24 118.2(3) . . ?
C20 C19 P1 120.4(2) . . ?
C24 C19 P1 121.4(2) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 118.7(2) . . ?
C26 C25 P1 122.2(2) . . ?
C30 C25 P1 118.8(2) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 P1 122.8(2) . . ?
C32 C31 P1 117.6(2) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.9(3) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C42 119.0(3) . . ?
C38 C37 P2 120.7(2) . . ?
C42 C37 P2 120.0(2) . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 119.3(3) . . ?
C44 C43 P2 122.3(2) . . ?
C48 C43 P2 118.2(2) . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.6(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 119.7(3) . . ?
C47 C48 H48 120.1 . . ?
C43 C48 H48 120.1 . . ?
C50 C49 C54 118.8(3) . . ?
C50 C49 P2 116.08(19) . . ?
C54 C49 P2 124.9(2) . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56A C55A H55A 109.4 . . ?
C56A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C56A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
O3A C56A C55A 110(2) . . ?
O3A C56A H56A 109.8 . . ?
C55A C56A H56A 109.8 . . ?
O3A C56A H56B 109.8 . . ?
C55A C56A H56B 109.8 . . ?
H56A C56A H56B 108.2 . . ?
C57A O3A C56A 108.9(19) . . ?
O3A C57A C58A 106(2) . . ?
O3A C57A H57A 110.4 . . ?
C58A C57A H57A 110.4 . . ?
O3A C57A H57B 110.4 . . ?
C58A C57A H57B 110.4 . . ?
H57A C57A H57B 108.6 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C56B C55B H55D 109.5 . . ?
C56B C55B H55E 109.4 . . ?
H55D C55B H55E 109.5 . . ?
C56B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
O3B C56B C55B 109(2) . . ?
O3B C56B H56C 109.9 . . ?
C55B C56B H56C 109.9 . . ?
O3B C56B H56D 109.9 . . ?
C55B C56B H56D 109.9 . . ?
H56C C56B H56D 108.3 . . ?
C57B O3B C56B 116(2) . . ?
O3B C57B C58B 111(2) . . ?
O3B C57B H57C 109.4 . . ?
C58B C57B H57C 109.4 . . ?
O3B C57B H57D 109.4 . . ?
C58B C57B H57D 109.4 . . ?
H57C C57B H57D 108.0 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O4 C60 C59 109.4(3) . . ?
O4 C60 H60A 109.8 . . ?
C59 C60 H60A 109.8 . . ?
O4 C60 H60B 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
C61 O4 C60 112.2(3) . . ?
O4 C61 C62 108.9(3) . . ?
O4 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
O4 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O5 C64 C63 110.0(3) . . ?
O5 C64 H64A 109.7 . . ?
C63 C64 H64A 109.7 . . ?
O5 C64 H64B 109.7 . . ?
C63 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C65 O5 C64 112.6(3) . . ?
O5 C65 C66 109.3(3) . . ?
O5 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
O5 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

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
C18 Pt1 P1 C31 -133.74(12) . . . . ?
P2 Pt1 P1 C31 93.04(12) . . . . ?
Br1 Pt1 P1 C31 43.83(10) . . . . ?
C18 Pt1 P1 C25 -11.19(13) . . . . ?
P2 Pt1 P1 C25 -144.41(12) . . . . ?
Br1 Pt1 P1 C25 166.38(11) . . . . ?
C18 Pt1 P1 C19 108.10(12) . . . . ?
P2 Pt1 P1 C19 -25.12(13) . . . . ?
Br1 Pt1 P1 C19 -74.34(9) . . . . ?
C18 Pt1 P2 C43 -109.83(12) . . . . ?
P1 Pt1 P2 C43 22.97(13) . . . . ?
Br1 Pt1 P2 C43 72.19(9) . . . . ?
C18 Pt1 P2 C49 9.53(13) . . . . ?
P1 Pt1 P2 C49 142.33(11) . . . . ?
Br1 Pt1 P2 C49 -168.46(10) . . . . ?
C18 Pt1 P2 C37 132.88(13) . . . . ?
P1 Pt1 P2 C37 -94.32(13) . . . . ?
Br1 Pt1 P2 C37 -45.11(11) . . . . ?
C17 Mo1 N1 C2 47.4(3) . . . . ?
C16 Mo1 N1 C2 -46.2(3) . . . . ?
N3 Mo1 N1 C2 138.9(3) . . . . ?
N5 Mo1 N1 C2 -135.8(3) . . . . ?
C17 Mo1 N1 N2 -141.79(19) . . . . ?
C16 Mo1 N1 N2 124.60(19) . . . . ?
N3 Mo1 N1 N2 -50.25(18) . . . . ?
N5 Mo1 N1 N2 35.02(18) . . . . ?
C2 N1 N2 C4 0.6(3) . . . . ?
Mo1 N1 N2 C4 -172.51(17) . . . . ?
C2 N1 N2 B1 -175.1(2) . . . . ?
Mo1 N1 N2 B1 11.8(3) . . . . ?
C18 Mo1 N3 C7 44.0(3) . . . . ?
C17 Mo1 N3 C7 -40.9(3) . . . . ?
C16 Mo1 N3 C7 -153.8(4) . . . . ?
N5 Mo1 N3 C7 148.3(3) . . . . ?
N1 Mo1 N3 C7 -129.2(3) . . . . ?
C18 Mo1 N3 N4 -144.85(19) . . . . ?
C17 Mo1 N3 N4 130.2(2) . . . . ?
C16 Mo1 N3 N4 17.3(6) . . . . ?
N5 Mo1 N3 N4 -40.64(19) . . . . ?
N1 Mo1 N3 N4 41.91(19) . . . . ?
C7 N3 N4 C9 -0.1(3) . . . . ?
Mo1 N3 N4 C9 -173.30(19) . . . . ?
C7 N3 N4 B1 176.4(2) . . . . ?
Mo1 N3 N4 B1 3.3(3) . . . . ?
C18 Mo1 N5 C12 -36.7(3) . . . . ?
C17 Mo1 N5 C12 158.7(5) . . . . ?
C16 Mo1 N5 C12 51.3(2) . . . . ?
N3 Mo1 N5 C12 -139.2(2) . . . . ?
N1 Mo1 N5 C12 140.6(2) . . . . ?
C18 Mo1 N5 N6 136.23(18) . . . . ?
C17 Mo1 N5 N6 -28.4(6) . . . . ?
C16 Mo1 N5 N6 -135.76(19) . . . . ?
N3 Mo1 N5 N6 33.74(18) . . . . ?
N1 Mo1 N5 N6 -46.39(18) . . . . ?
C12 N5 N6 C14 1.7(3) . . . . ?
Mo1 N5 N6 C14 -172.89(17) . . . . ?
C12 N5 N6 B1 -175.1(2) . . . . ?
Mo1 N5 N6 B1 10.3(3) . . . . ?
C14 N6 B1 N4 119.3(3) . . . . ?
N5 N6 B1 N4 -64.6(3) . . . . ?
C14 N6 B1 N2 -121.2(3) . . . . ?
N5 N6 B1 N2 54.9(3) . . . . ?
C9 N4 B1 N6 -127.8(3) . . . . ?
N3 N4 B1 N6 56.3(3) . . . . ?
C9 N4 B1 N2 112.5(3) . . . . ?
N3 N4 B1 N2 -63.3(3) . . . . ?
C4 N2 B1 N6 117.9(3) . . . . ?
N1 N2 B1 N6 -67.4(3) . . . . ?
C4 N2 B1 N4 -122.4(3) . . . . ?
N1 N2 B1 N4 52.3(3) . . . . ?
N2 N1 C2 C3 -1.0(3) . . . . ?
Mo1 N1 C2 C3 170.62(19) . . . . ?
N2 N1 C2 C1 177.9(2) . . . . ?
Mo1 N1 C2 C1 -10.5(4) . . . . ?
N1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
N1 N2 C4 C3 0.0(3) . . . . ?
B1 N2 C4 C3 175.1(3) . . . . ?
N1 N2 C4 C5 178.3(2) . . . . ?
B1 N2 C4 C5 -6.5(4) . . . . ?
C2 C3 C4 N2 -0.6(3) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
N4 N3 C7 C8 -0.1(3) . . . . ?
Mo1 N3 C7 C8 171.9(2) . . . . ?
N4 N3 C7 C6 -178.8(3) . . . . ?
Mo1 N3 C7 C6 -6.8(4) . . . . ?
N3 C7 C8 C9 0.2(4) . . . . ?
C6 C7 C8 C9 178.9(3) . . . . ?
N3 N4 C9 C8 0.3(3) . . . . ?
B1 N4 C9 C8 -175.9(3) . . . . ?
N3 N4 C9 C10 -179.7(3) . . . . ?
B1 N4 C9 C10 4.1(5) . . . . ?
C7 C8 C9 N4 -0.3(4) . . . . ?
C7 C8 C9 C10 179.7(3) . . . . ?
N6 N5 C12 C13 -1.6(3) . . . . ?
Mo1 N5 C12 C13 172.01(18) . . . . ?
N6 N5 C12 C11 179.0(2) . . . . ?
Mo1 N5 C12 C11 -7.4(4) . . . . ?
N5 C12 C13 C14 0.9(3) . . . . ?
C11 C12 C13 C14 -179.7(3) . . . . ?
N5 N6 C14 C13 -1.1(3) . . . . ?
B1 N6 C14 C13 175.3(3) . . . . ?
N5 N6 C14 C15 178.1(2) . . . . ?
B1 N6 C14 C15 -5.5(4) . . . . ?
C12 C13 C14 N6 0.1(3) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C31 P1 C19 C20 68.6(2) . . . . ?
C25 P1 C19 C20 -37.3(2) . . . . ?
Pt1 P1 C19 C20 -170.0(2) . . . . ?
C31 P1 C19 C24 -110.3(2) . . . . ?
C25 P1 C19 C24 143.9(2) . . . . ?
Pt1 P1 C19 C24 11.1(2) . . . . ?
C24 C19 C20 C21 1.9(4) . . . . ?
P1 C19 C20 C21 -177.1(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C21 C22 C23 C24 1.9(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C20 C19 C24 C23 -1.6(4) . . . . ?
P1 C19 C24 C23 177.3(2) . . . . ?
C31 P1 C25 C26 4.1(3) . . . . ?
C19 P1 C25 C26 113.9(2) . . . . ?
Pt1 P1 C25 C26 -123.0(2) . . . . ?
C31 P1 C25 C30 -170.0(2) . . . . ?
C19 P1 C25 C30 -60.2(2) . . . . ?
Pt1 P1 C25 C30 62.9(2) . . . . ?
C30 C25 C26 C27 0.7(4) . . . . ?
P1 C25 C26 C27 -173.4(2) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 C29 -1.1(5) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C26 C25 C30 C29 -0.8(4) . . . . ?
P1 C25 C30 C29 173.4(2) . . . . ?
C25 P1 C31 C36 90.3(2) . . . . ?
C19 P1 C31 C36 -15.2(3) . . . . ?
Pt1 P1 C31 C36 -135.0(2) . . . . ?
C25 P1 C31 C32 -86.1(2) . . . . ?
C19 P1 C31 C32 168.4(2) . . . . ?
Pt1 P1 C31 C32 48.6(2) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
P1 C31 C32 C33 175.6(2) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C33 C34 C35 C36 -1.1(5) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
P1 C31 C36 C35 -175.6(2) . . . . ?
C34 C35 C36 C31 0.2(5) . . . . ?
C43 P2 C37 C38 -147.1(2) . . . . ?
C49 P2 C37 C38 104.0(2) . . . . ?
Pt1 P2 C37 C38 -31.7(3) . . . . ?
C43 P2 C37 C42 38.8(3) . . . . ?
C49 P2 C37 C42 -70.1(3) . . . . ?
Pt1 P2 C37 C42 154.3(2) . . . . ?
C42 C37 C38 C39 -0.9(4) . . . . ?
P2 C37 C38 C39 -175.1(2) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C41 1.7(5) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C37 -1.7(5) . . . . ?
C38 C37 C42 C41 2.3(4) . . . . ?
P2 C37 C42 C41 176.5(2) . . . . ?
C49 P2 C43 C44 132.6(2) . . . . ?
C37 P2 C43 C44 28.7(3) . . . . ?
Pt1 P2 C43 C44 -95.8(2) . . . . ?
C49 P2 C43 C48 -52.6(2) . . . . ?
C37 P2 C43 C48 -156.5(2) . . . . ?
Pt1 P2 C43 C48 78.9(2) . . . . ?
C48 C43 C44 C45 1.6(4) . . . . ?
P2 C43 C44 C45 176.3(2) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C44 C45 C46 C47 -1.4(5) . . . . ?
C45 C46 C47 C48 -0.1(5) . . . . ?
C46 C47 C48 C43 2.4(4) . . . . ?
C44 C43 C48 C47 -3.1(4) . . . . ?
P2 C43 C48 C47 -178.0(2) . . . . ?
C43 P2 C49 C50 176.7(2) . . . . ?
C37 P2 C49 C50 -73.2(2) . . . . ?
Pt1 P2 C49 C50 58.3(2) . . . . ?
C43 P2 C49 C54 -8.2(3) . . . . ?
C37 P2 C49 C54 101.9(2) . . . . ?
Pt1 P2 C49 C54 -126.6(2) . . . . ?
C54 C49 C50 C51 2.3(4) . . . . ?
P2 C49 C50 C51 177.6(2) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C50 C51 C52 C53 -1.0(4) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C53 C54 C49 0.7(4) . . . . ?
C50 C49 C54 C53 -2.3(4) . . . . ?
P2 C49 C54 C53 -177.2(2) . . . . ?
C55A C56A O3A C57A 176(3) . . . . ?
C56A O3A C57A C58A 177(3) . . . . ?
C55B C56B O3B C57B -176(3) . . . . ?
C56B O3B C57B C58B -178(3) . . . . ?
C59 C60 O4 C61 -178.0(3) . . . . ?
C60 O4 C61 C62 178.0(3) . . . . ?
C63 C64 O5 C65 175.7(3) . . . . ?
C64 O5 C65 C66 174.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.200
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.118
_chemical_properties_physical    
Air-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a_DCM
_database_code_depnum_ccdc_archive 'CCDC 1988589'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H74 B2 Br2 Mo2 N12 O4 P2 Pd2, 4(C H2 Cl2)'
_chemical_formula_sum            'C76 H82 B2 Br2 Cl8 Mo2 N12 O4 P2 Pd2'
_chemical_formula_weight         2159.20

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.39770(10)
_cell_length_b                   30.1539(4)
_cell_length_c                   13.29850(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.4280(10)
_cell_angle_gamma                90.00
_cell_volume                     4310.25(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    217953
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      34.338

_exptl_crystal_description       piece
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76652
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         28.00
_reflns_number_total             10386
_reflns_number_gt                9460
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        Scalepack
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'


_refine_special_details          
;
 The asym. unit of this structure bears two dichloromethane molecules, 
 one of them is twofold disordered with s.o.f. 0.26 and 0.74.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0498P)²+17.2076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10386
_refine_ls_number_parameters     506
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58898(2) 0.045396(8) 0.083959(19) 0.01478(7) Uani 1 1 d . . .
Mo1 Mo 0.45939(3) 0.138359(9) 0.19617(2) 0.01481(7) Uani 1 1 d . . .
Br1 Br 0.36363(3) 0.022719(12) 0.01081(3) 0.02023(9) Uani 1 1 d . . .
P1 P 0.79311(8) 0.06475(3) 0.15178(7) 0.01697(17) Uani 1 1 d . . .
O1 O 0.3198(3) 0.05787(10) 0.2559(2) 0.0306(6) Uani 1 1 d . . .
O2 O 0.2503(3) 0.13229(10) -0.0286(2) 0.0312(6) Uani 1 1 d . . .
N1 N 0.3468(3) 0.18947(10) 0.2584(2) 0.0189(6) Uani 1 1 d . . .
N2 N 0.4083(3) 0.22518(10) 0.3165(2) 0.0189(6) Uani 1 1 d . . .
N3 N 0.5351(3) 0.20125(10) 0.1542(2) 0.0169(5) Uani 1 1 d . . .
N4 N 0.5668(3) 0.23588(10) 0.2249(2) 0.0175(6) Uani 1 1 d . . .
N5 N 0.5933(3) 0.15016(10) 0.3590(2) 0.0172(6) Uani 1 1 d . . .
N6 N 0.6210(3) 0.19244(10) 0.3985(2) 0.0184(6) Uani 1 1 d . . .
B1 B 0.5482(4) 0.23247(13) 0.3347(3) 0.0185(7) Uani 1 1 d . . .
H1 H 0.5770 0.2604 0.3759 0.022 Uiso 1 1 calc R . .
C1 C 0.1333(3) 0.15841(14) 0.1991(3) 0.0272(8) Uani 1 1 d . . .
H1A H 0.1705 0.1376 0.1625 0.041 Uiso 1 1 d R . .
H1B H 0.0632 0.1734 0.1472 0.041 Uiso 1 1 d R . .
H1C H 0.1043 0.1423 0.2498 0.041 Uiso 1 1 d R . .
C2 C 0.2283(3) 0.19193(13) 0.2570(3) 0.0210(7) Uani 1 1 d . . .
C3 C 0.2137(4) 0.22898(13) 0.3139(3) 0.0248(8) Uani 1 1 d . . .
H3 H 0.1394 0.2384 0.3250 0.030 Uiso 1 1 calc R . .
C4 C 0.3289(4) 0.24955(13) 0.3512(3) 0.0235(7) Uani 1 1 d . . .
C5 C 0.3669(4) 0.29016(16) 0.4171(4) 0.0366(10) Uani 1 1 d . . .
H5A H 0.4269 0.2826 0.4863 0.055 Uiso 1 1 d R . .
H5B H 0.2942 0.3039 0.4269 0.055 Uiso 1 1 d R . .
H5C H 0.4045 0.3109 0.3806 0.055 Uiso 1 1 d R . .
C6 C 0.5242(4) 0.18614(13) -0.0328(3) 0.0221(7) Uani 1 1 d . . .
H6A H 0.5489 0.1558 -0.0096 0.033 Uiso 1 1 d R . .
H6B H 0.5716 0.1966 -0.0769 0.033 Uiso 1 1 d R . .
H6C H 0.4358 0.1868 -0.0739 0.033 Uiso 1 1 d R . .
C7 C 0.5503(3) 0.21548(12) 0.0633(3) 0.0189(7) Uani 1 1 d . . .
C8 C 0.5924(3) 0.25910(12) 0.0759(3) 0.0208(7) Uani 1 1 d . . .
H8 H 0.6111 0.2769 0.0243 0.025 Uiso 1 1 calc R . .
C9 C 0.6016(3) 0.27129(12) 0.1785(3) 0.0212(7) Uani 1 1 d . . .
C10 C 0.6404(4) 0.31473(13) 0.2338(3) 0.0307(9) Uani 1 1 d . . .
H10A H 0.5704 0.3280 0.2492 0.046 Uiso 1 1 d R . .
H10B H 0.6672 0.3346 0.1879 0.046 Uiso 1 1 d R . .
H10C H 0.7088 0.3100 0.3001 0.046 Uiso 1 1 d R . .
C11 C 0.6489(4) 0.07302(13) 0.4216(3) 0.0256(8) Uani 1 1 d . . .
H11A H 0.5665 0.0626 0.4170 0.038 Uiso 1 1 d R . .
H11B H 0.7111 0.0590 0.4822 0.038 Uiso 1 1 d R . .
H11C H 0.6650 0.0653 0.3564 0.038 Uiso 1 1 d R . .
C12 C 0.6555(3) 0.12221(13) 0.4367(3) 0.0204(7) Uani 1 1 d . . .
C13 C 0.7231(3) 0.14637(14) 0.5278(3) 0.0243(8) Uani 1 1 d . . .
H13 H 0.7747 0.1348 0.5942 0.029 Uiso 1 1 calc R . .
C14 C 0.6991(3) 0.19082(14) 0.5008(3) 0.0221(7) Uani 1 1 d . . .
C15 C 0.7478(4) 0.23131(15) 0.5652(3) 0.0311(9) Uani 1 1 d . . .
H15A H 0.7884 0.2500 0.5270 0.047 Uiso 1 1 d R . .
H15B H 0.8076 0.2230 0.6340 0.047 Uiso 1 1 d R . .
H15C H 0.6793 0.2476 0.5762 0.047 Uiso 1 1 d R . .
C16 C 0.3724(3) 0.08742(12) 0.2369(3) 0.0217(7) Uani 1 1 d . . .
C17 C 0.3261(3) 0.13481(12) 0.0524(3) 0.0211(7) Uani 1 1 d . . .
C18 C 0.5389(3) 0.09600(11) 0.1480(3) 0.0165(6) Uani 1 1 d . . .
C19 C 0.8345(3) 0.11782(12) 0.2205(3) 0.0196(7) Uani 1 1 d . . .
C20 C 0.8810(4) 0.12068(15) 0.3319(3) 0.0291(8) Uani 1 1 d . . .
H20 H 0.8937 0.0944 0.3737 0.035 Uiso 1 1 calc R . .
C21 C 0.9087(4) 0.16170(16) 0.3813(4) 0.0335(9) Uani 1 1 d . . .
H21 H 0.9414 0.1634 0.4569 0.040 Uiso 1 1 calc R . .
C22 C 0.8887(4) 0.20006(15) 0.3212(4) 0.0327(9) Uani 1 1 d . . .
H22 H 0.9074 0.2281 0.3554 0.039 Uiso 1 1 calc R . .
C23 C 0.8415(4) 0.19758(14) 0.2111(4) 0.0326(9) Uani 1 1 d . . .
H23 H 0.8274 0.2239 0.1697 0.039 Uiso 1 1 calc R . .
C24 C 0.8147(3) 0.15645(13) 0.1610(3) 0.0262(8) Uani 1 1 d . . .
H24 H 0.7825 0.1549 0.0854 0.031 Uiso 1 1 calc R . .
C25 C 0.8867(4) 0.02455(13) 0.2463(3) 0.0231(7) Uani 1 1 d . . .
C26 C 1.0130(4) 0.03183(15) 0.3027(3) 0.0310(9) Uani 1 1 d . . .
H26 H 1.0520 0.0583 0.2912 0.037 Uiso 1 1 calc R . .
C27 C 1.0818(4) 0.00038(16) 0.3758(4) 0.0365(10) Uani 1 1 d . . .
H27 H 1.1676 0.0053 0.4130 0.044 Uiso 1 1 calc R . .
C28 C 1.0253(4) -0.03784(16) 0.3940(3) 0.0350(10) Uani 1 1 d . . .
H28 H 1.0724 -0.0592 0.4438 0.042 Uiso 1 1 calc R . .
C29 C 0.9004(4) -0.04517(14) 0.3401(3) 0.0295(8) Uani 1 1 d . . .
H29 H 0.8616 -0.0713 0.3538 0.035 Uiso 1 1 calc R . .
C30 C 0.8311(4) -0.01438(13) 0.2657(3) 0.0230(7) Uani 1 1 d . . .
H30 H 0.7457 -0.0199 0.2280 0.028 Uiso 1 1 calc R . .
C31 C 0.8534(3) 0.06863(12) 0.0410(3) 0.0222(7) Uani 1 1 d . . .
C32 C 0.9750(4) 0.05668(14) 0.0492(4) 0.0313(9) Uani 1 1 d . . .
H32 H 1.0302 0.0451 0.1141 0.038 Uiso 1 1 calc R . .
C33 C 1.0142(5) 0.06194(16) -0.0384(4) 0.0393(11) Uani 1 1 d . . .
H33 H 1.0967 0.0540 -0.0328 0.047 Uiso 1 1 calc R . .
C34 C 0.9355(5) 0.07846(17) -0.1326(4) 0.0432(12) Uani 1 1 d . . .
H34 H 0.9639 0.0819 -0.1917 0.052 Uiso 1 1 calc R . .
C35 C 0.8147(5) 0.09022(18) -0.1421(4) 0.0410(11) Uani 1 1 d . . .
H35 H 0.7602 0.1016 -0.2076 0.049 Uiso 1 1 calc R . .
C36 C 0.7738(4) 0.08530(14) -0.0553(3) 0.0291(8) Uani 1 1 d . . .
H36 H 0.6911 0.0933 -0.0617 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.24475(11) 0.12911(5) 0.49397(10) 0.0425(3) Uani 1 1 d . . .
C37 C 0.3984(4) 0.14923(15) 0.5230(3) 0.0311(9) Uani 1 1 d . . .
H37A H 0.4578 0.1245 0.5490 0.037 Uiso 1 1 calc R . .
H37B H 0.4087 0.1608 0.4568 0.037 Uiso 1 1 calc R . .
Cl2 Cl 0.43296(14) 0.19155(4) 0.61984(11) 0.0482(3) Uani 1 1 d . . .
Cl3 Cl 0.4357(15) 0.0842(8) 0.7712(18) 0.0319(7) Uani 0.260(10) 1 d PD A 1
C38 C 0.516(4) 0.0398(11) 0.7360(8) 0.0323(18) Uani 0.260(10) 1 d PD A 1
H38A H 0.4957 0.0118 0.7657 0.039 Uiso 0.260(10) 1 calc PR A 1
H38B H 0.6066 0.0448 0.7677 0.039 Uiso 0.260(10) 1 calc PR A 1
Cl4 Cl 0.4756(12) 0.0345(3) 0.5960(7) 0.0509(9) Uani 0.260(10) 1 d PD A 1
Cl5 Cl 0.4573(5) 0.0826(3) 0.7713(6) 0.0319(7) Uani 0.740(10) 1 d PD A 2
C39 C 0.5121(12) 0.0317(3) 0.7378(5) 0.0323(18) Uani 0.740(10) 1 d PD A 2
H39A H 0.5914 0.0236 0.7934 0.039 Uiso 0.740(10) 1 calc PR A 2
H39B H 0.4508 0.0079 0.7342 0.039 Uiso 0.740(10) 1 calc PR A 2
Cl6 Cl 0.5353(5) 0.03638(8) 0.6130(2) 0.0509(9) Uani 0.740(10) 1 d PD A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C18 1.924(3) . ?
Pd1 P1 2.2740(9) . ?
Pd1 Br1 2.5197(4) . ?
Pd1 Br1 2.5596(4) 3_655 ?
Mo1 C18 1.803(3) . ?
Mo1 C16 1.998(4) . ?
Mo1 C17 2.010(4) . ?
Mo1 N5 2.224(3) . ?
Mo1 N3 2.230(3) . ?
Mo1 N1 2.327(3) . ?
Br1 Pd1 2.5596(4) 3_655 ?
P1 C25 1.815(4) . ?
P1 C31 1.824(4) . ?
P1 C19 1.826(4) . ?
O1 C16 1.148(5) . ?
O2 C17 1.138(5) . ?
N1 C2 1.346(5) . ?
N1 N2 1.374(4) . ?
N2 C4 1.360(5) . ?
N2 B1 1.547(5) . ?
N3 C7 1.347(4) . ?
N3 N4 1.371(4) . ?
N4 C9 1.357(5) . ?
N4 B1 1.546(5) . ?
N5 C12 1.340(5) . ?
N5 N6 1.375(4) . ?
N6 C14 1.357(4) . ?
N6 B1 1.548(5) . ?
B1 H1 1.0000 . ?
C1 C2 1.495(5) . ?
C1 H1A 0.9743 . ?
C1 H1B 0.9749 . ?
C1 H1C 0.9733 . ?
C2 C3 1.390(5) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.484(6) . ?
C5 H5A 0.9741 . ?
C5 H5B 0.9736 . ?
C5 H5C 0.9743 . ?
C6 C7 1.501(5) . ?
C6 H6A 0.9773 . ?
C6 H6B 0.9725 . ?
C6 H6C 0.9740 . ?
C7 C8 1.391(5) . ?
C8 C9 1.383(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.495(5) . ?
C10 H10A 0.9734 . ?
C10 H10B 0.9741 . ?
C10 H10C 0.9741 . ?
C11 C12 1.495(5) . ?
C11 H11A 0.9736 . ?
C11 H11B 0.9747 . ?
C11 H11C 0.9724 . ?
C12 C13 1.404(5) . ?
C13 C14 1.391(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.489(5) . ?
C15 H15A 0.9738 . ?
C15 H15B 0.9741 . ?
C15 H15C 0.9739 . ?
C19 C24 1.384(5) . ?
C19 C20 1.399(5) . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.398(5) . ?
C25 C26 1.402(5) . ?
C26 C27 1.397(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.394(6) . ?
C31 C32 1.401(5) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Cl1 C37 1.770(5) . ?
C37 Cl2 1.762(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
Cl3 C38 1.770(4) . ?
C38 Cl4 1.770(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl5 C39 1.770(4) . ?
C39 Cl6 1.770(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

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
C18 Pd1 P1 92.05(10) . . ?
C18 Pd1 Br1 88.39(10) . . ?
P1 Pd1 Br1 178.98(3) . . ?
C18 Pd1 Br1 175.19(10) . 3_655 ?
P1 Pd1 Br1 92.61(3) . 3_655 ?
Br1 Pd1 Br1 86.968(13) . 3_655 ?
C18 Mo1 C16 84.57(15) . . ?
C18 Mo1 C17 86.25(15) . . ?
C16 Mo1 C17 86.02(15) . . ?
C18 Mo1 N5 101.31(13) . . ?
C16 Mo1 N5 95.78(13) . . ?
C17 Mo1 N5 172.35(13) . . ?
C18 Mo1 N3 103.38(13) . . ?
C16 Mo1 N3 171.76(13) . . ?
C17 Mo1 N3 92.31(12) . . ?
N5 Mo1 N3 84.85(11) . . ?
C18 Mo1 N1 176.16(13) . . ?
C16 Mo1 N1 91.75(13) . . ?
C17 Mo1 N1 92.39(13) . . ?
N5 Mo1 N1 80.14(10) . . ?
N3 Mo1 N1 80.25(10) . . ?
Pd1 Br1 Pd1 93.032(13) . 3_655 ?
C25 P1 C31 108.02(18) . . ?
C25 P1 C19 104.14(17) . . ?
C31 P1 C19 104.13(17) . . ?
C25 P1 Pd1 113.04(13) . . ?
C31 P1 Pd1 107.85(12) . . ?
C19 P1 Pd1 118.92(11) . . ?
C2 N1 N2 106.6(3) . . ?
C2 N1 Mo1 134.5(2) . . ?
N2 N1 Mo1 118.7(2) . . ?
C4 N2 N1 109.9(3) . . ?
C4 N2 B1 129.7(3) . . ?
N1 N2 B1 120.4(3) . . ?
C7 N3 N4 106.8(3) . . ?
C7 N3 Mo1 132.2(2) . . ?
N4 N3 Mo1 120.8(2) . . ?
C9 N4 N3 109.7(3) . . ?
C9 N4 B1 129.4(3) . . ?
N3 N4 B1 120.6(3) . . ?
C12 N5 N6 107.0(3) . . ?
C12 N5 Mo1 131.8(2) . . ?
N6 N5 Mo1 121.1(2) . . ?
C14 N6 N5 109.9(3) . . ?
C14 N6 B1 129.1(3) . . ?
N5 N6 B1 120.0(3) . . ?
N4 B1 N2 108.7(3) . . ?
N4 B1 N6 110.6(3) . . ?
N2 B1 N6 108.1(3) . . ?
N4 B1 H1 109.8 . . ?
N2 B1 H1 109.8 . . ?
N6 B1 H1 109.8 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.6 . . ?
C2 C1 H1C 109.6 . . ?
H1A C1 H1C 109.1 . . ?
H1B C1 H1C 109.6 . . ?
N1 C2 C3 109.8(3) . . ?
N1 C2 C1 121.4(3) . . ?
C3 C2 C1 128.8(3) . . ?
C4 C3 C2 106.4(3) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N2 C4 C3 107.2(3) . . ?
N2 C4 C5 123.3(4) . . ?
C3 C4 C5 129.5(4) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 109.6 . . ?
C4 C5 H5C 109.0 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 109.6 . . ?
C7 C6 H6C 109.9 . . ?
H6A C6 H6C 109.4 . . ?
H6B C6 H6C 109.4 . . ?
N3 C7 C8 109.6(3) . . ?
N3 C7 C6 121.9(3) . . ?
C8 C7 C6 128.5(3) . . ?
C9 C8 C7 106.2(3) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N4 C9 C8 107.6(3) . . ?
N4 C9 C10 123.3(3) . . ?
C8 C9 C10 129.1(3) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 109.2 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.6 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 109.4 . . ?
C12 C11 H11C 109.9 . . ?
H11A C11 H11C 109.3 . . ?
H11B C11 H11C 109.4 . . ?
N5 C12 C13 109.7(3) . . ?
N5 C12 C11 122.0(3) . . ?
C13 C12 C11 128.3(3) . . ?
C14 C13 C12 105.9(3) . . ?
C14 C13 H13 127.1 . . ?
C12 C13 H13 127.1 . . ?
N6 C14 C13 107.5(3) . . ?
N6 C14 C15 122.8(4) . . ?
C13 C14 C15 129.7(3) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.7 . . ?
H15A C15 H15C 109.2 . . ?
H15B C15 H15C 109.6 . . ?
O1 C16 Mo1 177.2(3) . . ?
O2 C17 Mo1 179.2(3) . . ?
Mo1 C18 Pd1 167.8(2) . . ?
C24 C19 C20 119.1(4) . . ?
C24 C19 P1 119.0(3) . . ?
C20 C19 P1 121.8(3) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.5(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.7(4) . . ?
C30 C25 P1 119.4(3) . . ?
C26 C25 P1 121.9(3) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 119.2(4) . . ?
C36 C31 P1 117.4(3) . . ?
C32 C31 P1 123.3(3) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
Cl2 C37 Cl1 111.8(2) . . ?
Cl2 C37 H37A 109.2 . . ?
Cl1 C37 H37A 109.2 . . ?
Cl2 C37 H37B 109.2 . . ?
Cl1 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
Cl3 C38 Cl4 111.7(12) . . ?
Cl3 C38 H38A 109.3 . . ?
Cl4 C38 H38A 109.3 . . ?
Cl3 C38 H38B 109.3 . . ?
Cl4 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
Cl6 C39 Cl5 110.0(4) . . ?
Cl6 C39 H39A 109.7 . . ?
Cl5 C39 H39A 109.7 . . ?
Cl6 C39 H39B 109.7 . . ?
Cl5 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?

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
C18 Pd1 Br1 Pd1 178.75(10) . . . 3_655 ?
Br1 Pd1 Br1 Pd1 0.0 3_655 . . 3_655 ?
C18 Pd1 P1 C25 115.91(17) . . . . ?
Br1 Pd1 P1 C25 -65.27(14) 3_655 . . . ?
C18 Pd1 P1 C31 -124.74(17) . . . . ?
Br1 Pd1 P1 C31 54.08(13) 3_655 . . . ?
C18 Pd1 P1 C19 -6.65(17) . . . . ?
Br1 Pd1 P1 C19 172.17(14) 3_655 . . . ?
C16 Mo1 N1 C2 -38.1(3) . . . . ?
C17 Mo1 N1 C2 48.0(3) . . . . ?
N5 Mo1 N1 C2 -133.6(3) . . . . ?
N3 Mo1 N1 C2 140.0(3) . . . . ?
C16 Mo1 N1 N2 137.0(3) . . . . ?
C17 Mo1 N1 N2 -136.9(2) . . . . ?
N5 Mo1 N1 N2 41.5(2) . . . . ?
N3 Mo1 N1 N2 -44.9(2) . . . . ?
C2 N1 N2 C4 0.1(4) . . . . ?
Mo1 N1 N2 C4 -176.2(2) . . . . ?
C2 N1 N2 B1 179.7(3) . . . . ?
Mo1 N1 N2 B1 3.3(4) . . . . ?
C18 Mo1 N3 C7 48.4(3) . . . . ?
C17 Mo1 N3 C7 -38.3(3) . . . . ?
N5 Mo1 N3 C7 148.8(3) . . . . ?
N1 Mo1 N3 C7 -130.4(3) . . . . ?
C18 Mo1 N3 N4 -137.5(3) . . . . ?
C17 Mo1 N3 N4 135.9(3) . . . . ?
N5 Mo1 N3 N4 -37.0(2) . . . . ?
N1 Mo1 N3 N4 43.8(2) . . . . ?
C7 N3 N4 C9 -0.1(4) . . . . ?
Mo1 N3 N4 C9 -175.6(2) . . . . ?
C7 N3 N4 B1 174.2(3) . . . . ?
Mo1 N3 N4 B1 -1.3(4) . . . . ?
C18 Mo1 N5 C12 -46.6(3) . . . . ?
C16 Mo1 N5 C12 39.0(3) . . . . ?
N3 Mo1 N5 C12 -149.3(3) . . . . ?
N1 Mo1 N5 C12 129.8(3) . . . . ?
C18 Mo1 N5 N6 136.8(3) . . . . ?
C16 Mo1 N5 N6 -137.6(3) . . . . ?
N3 Mo1 N5 N6 34.2(2) . . . . ?
N1 Mo1 N5 N6 -46.8(2) . . . . ?
C12 N5 N6 C14 -0.7(4) . . . . ?
Mo1 N5 N6 C14 176.6(2) . . . . ?
C12 N5 N6 B1 -170.6(3) . . . . ?
Mo1 N5 N6 B1 6.7(4) . . . . ?
C9 N4 B1 N2 112.5(4) . . . . ?
N3 N4 B1 N2 -60.5(4) . . . . ?
C9 N4 B1 N6 -129.0(4) . . . . ?
N3 N4 B1 N6 58.1(4) . . . . ?
C4 N2 B1 N4 -122.8(4) . . . . ?
N1 N2 B1 N4 57.7(4) . . . . ?
C4 N2 B1 N6 117.0(4) . . . . ?
N1 N2 B1 N6 -62.4(4) . . . . ?
C14 N6 B1 N4 131.0(4) . . . . ?
N5 N6 B1 N4 -61.3(4) . . . . ?
C14 N6 B1 N2 -110.0(4) . . . . ?
N5 N6 B1 N2 57.6(4) . . . . ?
N2 N1 C2 C3 0.0(4) . . . . ?
Mo1 N1 C2 C3 175.5(3) . . . . ?
N2 N1 C2 C1 179.2(3) . . . . ?
Mo1 N1 C2 C1 -5.3(5) . . . . ?
N1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
N1 N2 C4 C3 -0.2(4) . . . . ?
B1 N2 C4 C3 -179.7(3) . . . . ?
N1 N2 C4 C5 179.5(4) . . . . ?
B1 N2 C4 C5 0.0(6) . . . . ?
C2 C3 C4 N2 0.2(4) . . . . ?
C2 C3 C4 C5 -179.4(4) . . . . ?
N4 N3 C7 C8 0.3(4) . . . . ?
Mo1 N3 C7 C8 175.1(2) . . . . ?
N4 N3 C7 C6 179.9(3) . . . . ?
Mo1 N3 C7 C6 -5.3(5) . . . . ?
N3 C7 C8 C9 -0.4(4) . . . . ?
C6 C7 C8 C9 180.0(4) . . . . ?
N3 N4 C9 C8 -0.2(4) . . . . ?
B1 N4 C9 C8 -173.8(3) . . . . ?
N3 N4 C9 C10 179.2(3) . . . . ?
B1 N4 C9 C10 5.6(6) . . . . ?
C7 C8 C9 N4 0.4(4) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
N6 N5 C12 C13 0.7(4) . . . . ?
Mo1 N5 C12 C13 -176.3(2) . . . . ?
N6 N5 C12 C11 -179.2(3) . . . . ?
Mo1 N5 C12 C11 3.9(5) . . . . ?
N5 C12 C13 C14 -0.4(4) . . . . ?
C11 C12 C13 C14 179.5(4) . . . . ?
N5 N6 C14 C13 0.5(4) . . . . ?
B1 N6 C14 C13 169.1(3) . . . . ?
N5 N6 C14 C15 179.1(3) . . . . ?
B1 N6 C14 C15 -12.3(6) . . . . ?
C12 C13 C14 N6 -0.1(4) . . . . ?
C12 C13 C14 C15 -178.5(4) . . . . ?
C16 Mo1 C18 Pd1 44.5(10) . . . . ?
C17 Mo1 C18 Pd1 -41.8(10) . . . . ?
N5 Mo1 C18 Pd1 139.4(10) . . . . ?
N3 Mo1 C18 Pd1 -133.3(10) . . . . ?
P1 Pd1 C18 Mo1 -176.8(10) . . . . ?
C25 P1 C19 C24 158.0(3) . . . . ?
C31 P1 C19 C24 44.9(3) . . . . ?
Pd1 P1 C19 C24 -75.1(3) . . . . ?
C25 P1 C19 C20 -24.6(3) . . . . ?
C31 P1 C19 C20 -137.7(3) . . . . ?
Pd1 P1 C19 C20 102.2(3) . . . . ?
C24 C19 C20 C21 -1.1(6) . . . . ?
P1 C19 C20 C21 -178.4(3) . . . . ?
C19 C20 C21 C22 1.0(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C20 C19 C24 C23 0.5(6) . . . . ?
P1 C19 C24 C23 177.9(3) . . . . ?
C22 C23 C24 C19 0.2(6) . . . . ?
C31 P1 C25 C30 -116.3(3) . . . . ?
C19 P1 C25 C30 133.5(3) . . . . ?
Pd1 P1 C25 C30 3.0(3) . . . . ?
C31 P1 C25 C26 65.4(4) . . . . ?
C19 P1 C25 C26 -44.9(4) . . . . ?
Pd1 P1 C25 C26 -175.4(3) . . . . ?
C30 C25 C26 C27 0.8(6) . . . . ?
P1 C25 C26 C27 179.2(4) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C28 C29 C30 C25 -1.1(6) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
P1 C25 C30 C29 -178.2(3) . . . . ?
C25 P1 C31 C36 158.9(3) . . . . ?
C19 P1 C31 C36 -90.8(3) . . . . ?
Pd1 P1 C31 C36 36.4(3) . . . . ?
C25 P1 C31 C32 -22.6(4) . . . . ?
C19 P1 C31 C32 87.7(4) . . . . ?
Pd1 P1 C31 C32 -145.0(3) . . . . ?
C36 C31 C32 C33 0.4(6) . . . . ?
P1 C31 C32 C33 -178.1(3) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C34 C35 C36 C31 0.0(7) . . . . ?
C32 C31 C36 C35 -0.3(6) . . . . ?
P1 C31 C36 C35 178.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.362
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1988588'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;

_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_publcif_datablock.id            {3da3ee68-6444-4c9d-8da2-df66d939449c}
# publcif _publ_body_element loop end
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H52 B Br N6 O2 P2 Pt W'
_chemical_formula_sum            'C54 H52 B Br N6 O2 P2 Pt W'
_chemical_formula_weight         1348.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H52 B1 N6 P2 Br W1 Pt1'
_chemical_oxdiff_usercomment     'True evap. Ether/n-pent'
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'
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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   9.59230(10)
_cell_length_b                   22.6404(4)
_cell_length_c                   23.4154(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.6360(10)
_cell_angle_gamma                90
_cell_volume                     5027.55(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8021
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5750
_cell_measurement_theta_min      4.7470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84689
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 -14 0.0265
0 4 15 0.0225
-6 2 -1 0.0612
6 -4 -6 0.0571
0 15 -2 0.0239
0 -15 2 0.0110
-3 4 -11 0.0513
3 -5 11 0.0206

_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.035
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
-0.1294 -3.6942 -14.4897 0.3404 0.4474 -0.8270
-0.0090 3.7609 14.5260 -0.3518 -0.4622 0.8140
-6.0215 2.2855 -0.8050 -0.4364 -0.5673 -0.6984
5.7278 -4.0086 -6.3271 0.5865 0.7649 0.2664
0.2380 14.5636 -2.0603 -0.9029 0.4297 0.0092
-0.2380 -14.5636 2.0603 0.9029 -0.4297 -0.0092
-3.2225 4.0398 -10.9889 -0.3328 0.1561 -0.9300
3.0636 -5.3743 10.7433 0.4121 -0.1940 0.8903

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18731
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.753
_diffrn_reflns_theta_min         3.819
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(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 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 106.00   1.00    4.00    --   37.20  38.00 120.00   85
  2  ω    -11.00  54.00   1.00    4.00    --   37.20 -57.00-120.00   65
  3  ω    -24.00  65.00   1.00    4.00    --   37.20 -19.00  90.00   89
  4  ω      7.00  76.00   1.00    4.00    --   37.20 -99.00   0.00   69
  5  ω     58.00 131.00   1.00   12.00    --  111.00 -25.00   0.00   73
  6  ω     59.00 109.00   1.00   12.00    --  111.00-111.00  30.00   50
  7  ω     63.00 117.00   1.00   12.00    --  111.00 -38.00 -60.00   54
  8  ω     52.00 106.00   1.00   12.00    --  111.00 -92.00 -90.00   54
  9  ω     41.00  84.00   1.00   12.00    --  111.00-111.00  90.00   43
 10  ω    124.00 175.00   1.00   12.00    --  111.00  77.00  30.00   51
 11  ω     41.00 133.00   1.00   12.00    --  111.00 -25.00  90.00   92
 12  ω     45.00 128.00   1.00   12.00    --  111.00 -50.00-120.00   83
;
_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      0.0492435000
_diffrn_orient_matrix_UB_12      -0.0638859000
_diffrn_orient_matrix_UB_13      -0.0076447000
_diffrn_orient_matrix_UB_21      0.1077450000
_diffrn_orient_matrix_UB_22      0.0224288000
_diffrn_orient_matrix_UB_23      -0.0375603000
_diffrn_orient_matrix_UB_31      0.1111834000
_diffrn_orient_matrix_UB_32      0.0065154000
_diffrn_orient_matrix_UB_33      0.0544205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8545
_reflns_number_total             9886
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.032
_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)+(0.0527P)²+13.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C23(H23), C33(H33), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.74375(2) 0.19497(2) 0.67214(2) 0.01403(7) Uani 1 1 d . . . . .
W1 W 0.89674(2) 0.32776(2) 0.60649(2) 0.01415(7) Uani 1 1 d . . . . .
Br1 Br 0.71064(8) 0.10240(3) 0.72892(3) 0.03324(15) Uani 1 1 d . . . . .
P1 P 0.75413(13) 0.13000(6) 0.59592(5) 0.0147(2) Uani 1 1 d . . . . .
P2 P 0.65442(14) 0.24792(6) 0.74368(6) 0.0171(3) Uani 1 1 d . . . . .
O1 O 1.1502(5) 0.2395(2) 0.6122(2) 0.0364(11) Uani 1 1 d . . . . .
O2 O 0.7637(5) 0.2926(2) 0.48047(18) 0.0291(9) Uani 1 1 d . . . . .
N1 N 1.0296(5) 0.3966(2) 0.56508(19) 0.0185(9) Uani 1 1 d . . . . .
N2 N 1.0367(5) 0.4534(2) 0.58517(19) 0.0183(9) Uani 1 1 d . . . . .
N3 N 0.9976(5) 0.3752(2) 0.68550(19) 0.0177(9) Uani 1 1 d . . . . .
N4 N 1.0004(5) 0.4361(2) 0.68701(19) 0.0180(9) Uani 1 1 d . . . . .
N5 N 0.7465(5) 0.40313(19) 0.59826(19) 0.0180(9) Uani 1 1 d . . . . .
N6 N 0.7928(5) 0.4596(2) 0.61194(19) 0.0182(9) Uani 1 1 d . . . . .
C1 C 0.8046(5) 0.2657(2) 0.6368(2) 0.0178(10) Uani 1 1 d . . . . .
C2 C 1.0541(6) 0.2718(3) 0.6095(2) 0.0244(12) Uani 1 1 d . . . . .
C3 C 0.8134(6) 0.3023(2) 0.5277(3) 0.0210(11) Uani 1 1 d . . . . .
C11 C 1.1363(7) 0.3369(3) 0.4937(3) 0.0299(13) Uani 1 1 d . . . . .
H11A H 1.187257 0.308491 0.519289 0.045 Uiso 1 1 calc GR . . . .
H11B H 1.188172 0.345370 0.462682 0.045 Uiso 1 1 calc GR . . . .
H11C H 1.045571 0.321080 0.478306 0.045 Uiso 1 1 calc GR . . . .
C12 C 1.1176(6) 0.3924(3) 0.5263(2) 0.0213(11) Uani 1 1 d . . . . .
C13 C 1.1842(6) 0.4467(3) 0.5216(2) 0.0236(11) Uani 1 1 d . . . . .
H13 H 1.250498 0.455619 0.497779 0.028 Uiso 1 1 calc R . . . .
C14 C 1.1318(6) 0.4842(3) 0.5595(2) 0.0207(11) Uani 1 1 d . . . . .
C15 C 1.1675(7) 0.5477(3) 0.5723(3) 0.0314(14) Uani 1 1 d . . . . .
H15A H 1.082561 0.569491 0.574561 0.047 Uiso 1 1 calc GR . . . .
H15B H 1.213420 0.563848 0.542069 0.047 Uiso 1 1 calc GR . . . .
H15C H 1.229269 0.550590 0.608441 0.047 Uiso 1 1 calc GR . . . .
C21 C 1.0853(6) 0.2925(3) 0.7509(3) 0.0254(12) Uani 1 1 d . . . . .
H21A H 1.003237 0.270732 0.734304 0.038 Uiso 1 1 calc GR . . . .
H21B H 1.100502 0.287250 0.792011 0.038 Uiso 1 1 calc GR . . . .
H21C H 1.165963 0.278399 0.735159 0.038 Uiso 1 1 calc GR . . . .
C22 C 1.0639(6) 0.3564(3) 0.7371(2) 0.0194(10) Uani 1 1 d . . . . .
C23 C 1.1077(6) 0.4051(3) 0.7714(3) 0.0255(12) Uani 1 1 d . . . . .
H23 H 1.154532 0.404378 0.809125 0.031 Uiso 1 1 calc R . . . .
C24 C 1.0686(6) 0.4545(3) 0.7387(2) 0.0219(11) Uani 1 1 d . . . . .
C25 C 1.0959(7) 0.5179(3) 0.7526(3) 0.0320(14) Uani 1 1 d . . . . .
H25A H 1.169532 0.532076 0.732571 0.048 Uiso 1 1 calc GR . . . .
H25B H 1.124213 0.522364 0.793480 0.048 Uiso 1 1 calc GR . . . .
H25C H 1.011470 0.540307 0.740759 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.5217(6) 0.3532(3) 0.5597(3) 0.0304(13) Uani 1 1 d . . . . .
H31A H 0.516950 0.347192 0.518880 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.428408 0.358998 0.568806 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.563359 0.319120 0.579978 0.046 Uiso 1 1 calc GR . . . .
C32 C 0.6104(6) 0.4068(3) 0.5777(2) 0.0220(11) Uani 1 1 d . . . . .
C33 C 0.5672(6) 0.4653(3) 0.5779(3) 0.0253(12) Uani 1 1 d . . . . .
H33 H 0.477055 0.479656 0.565226 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6826(6) 0.4978(3) 0.6003(2) 0.0223(11) Uani 1 1 d . . . . .
C35 C 0.6933(7) 0.5619(3) 0.6142(3) 0.0317(14) Uani 1 1 d . . . . .
H35A H 0.686783 0.567580 0.654385 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.617879 0.582685 0.591068 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.782091 0.576735 0.606267 0.048 Uiso 1 1 calc GR . . . .
C41 C 0.7655(6) 0.2530(3) 0.8137(2) 0.0229(12) Uani 1 1 d . . . . .
C42 C 0.7430(7) 0.2961(3) 0.8542(3) 0.0310(14) Uani 1 1 d . . . . .
H42 H 0.673775 0.324755 0.844802 0.037 Uiso 1 1 calc R . . . .
C43 C 0.8253(7) 0.2959(3) 0.9090(3) 0.0359(16) Uani 1 1 d . . . . .
H43 H 0.810432 0.324650 0.935823 0.043 Uiso 1 1 calc R . . . .
C44 C 0.9265(7) 0.2543(3) 0.9234(3) 0.0349(15) Uani 1 1 d . . . . .
H44 H 0.979831 0.254543 0.960010 0.042 Uiso 1 1 calc R . . . .
C45 C 0.9506(7) 0.2115(3) 0.8836(3) 0.0331(14) Uani 1 1 d . . . . .
H45 H 1.020239 0.183117 0.893564 0.040 Uiso 1 1 calc R . . . .
C46 C 0.8710(6) 0.2109(3) 0.8292(3) 0.0257(12) Uani 1 1 d . . . . .
H46 H 0.887977 0.182258 0.802591 0.031 Uiso 1 1 calc R . . . .
C51 C 0.5949(6) 0.3240(3) 0.7288(2) 0.0232(12) Uani 1 1 d . . . . .
C52 C 0.4537(7) 0.3354(3) 0.7063(3) 0.0331(14) Uani 1 1 d . . . . .
H52 H 0.390011 0.304383 0.699125 0.040 Uiso 1 1 calc R . . . .
C53 C 0.4088(9) 0.3931(3) 0.6946(4) 0.048(2) Uani 1 1 d . . . . .
H53 H 0.315937 0.400563 0.678334 0.057 Uiso 1 1 calc R . . . .
C54 C 0.5026(9) 0.4397(3) 0.7071(4) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.471081 0.478391 0.701039 0.056 Uiso 1 1 calc R . . . .
C55 C 0.6427(10) 0.4290(3) 0.7284(3) 0.0442(19) Uani 1 1 d . . . . .
H55 H 0.705750 0.460167 0.736206 0.053 Uiso 1 1 calc R . . . .
C56 C 0.6891(8) 0.3703(3) 0.7382(3) 0.0329(15) Uani 1 1 d . . . . .
H56 H 0.783883 0.362718 0.751117 0.039 Uiso 1 1 calc R . . . .
C61 C 0.4957(6) 0.2107(2) 0.7601(2) 0.0199(11) Uani 1 1 d . . . . .
C62 C 0.4663(6) 0.2063(3) 0.8163(3) 0.0242(12) Uani 1 1 d . . . . .
H62 H 0.529127 0.221403 0.846888 0.029 Uiso 1 1 calc R . . . .
C63 C 0.3404(7) 0.1786(3) 0.8266(3) 0.0294(13) Uani 1 1 d . . . . .
H63 H 0.320226 0.175542 0.864107 0.035 Uiso 1 1 calc R . . . .
C64 C 0.2468(6) 0.1560(3) 0.7808(3) 0.0280(13) Uani 1 1 d . . . . .
H64 H 0.163774 0.138016 0.787667 0.034 Uiso 1 1 calc R . . . .
C65 C 0.2773(6) 0.1604(3) 0.7248(3) 0.0266(12) Uani 1 1 d . . . . .
H65 H 0.214998 0.144908 0.694166 0.032 Uiso 1 1 calc R . . . .
C66 C 0.3997(6) 0.1875(3) 0.7145(3) 0.0231(11) Uani 1 1 d . . . . .
H66 H 0.418975 0.190441 0.676817 0.028 Uiso 1 1 calc R . . . .
C71 C 0.5725(6) 0.1023(3) 0.5825(2) 0.0191(10) Uani 1 1 d . . . . .
C72 C 0.5362(7) 0.0437(3) 0.5885(3) 0.0311(13) Uani 1 1 d . . . . .
H72 H 0.606113 0.015440 0.598176 0.037 Uiso 1 1 calc R . . . .
C73 C 0.3943(8) 0.0270(4) 0.5800(3) 0.0402(17) Uani 1 1 d . . . . .
H73 H 0.369983 -0.012402 0.583690 0.048 Uiso 1 1 calc R . . . .
C74 C 0.2902(7) 0.0689(4) 0.5661(3) 0.0387(17) Uani 1 1 d . . . . .
H74 H 0.195980 0.057557 0.560460 0.046 Uiso 1 1 calc R . . . .
C75 C 0.3249(6) 0.1277(3) 0.5605(3) 0.0328(15) Uani 1 1 d . . . . .
H75 H 0.254534 0.155832 0.550851 0.039 Uiso 1 1 calc R . . . .
C76 C 0.4667(6) 0.1445(3) 0.5694(2) 0.0237(12) Uani 1 1 d . . . . .
H76 H 0.490639 0.184086 0.566589 0.028 Uiso 1 1 calc R . . . .
C81 C 0.8695(6) 0.0658(2) 0.6074(2) 0.0184(10) Uani 1 1 d . . . . .
C82 C 0.9659(6) 0.0597(3) 0.6573(3) 0.0246(12) Uani 1 1 d . . . . .
H82 H 0.974022 0.089313 0.685168 0.029 Uiso 1 1 calc R . . . .
C83 C 1.0507(7) 0.0099(3) 0.6662(3) 0.0364(15) Uani 1 1 d . . . . .
H83 H 1.115104 0.006042 0.699851 0.044 Uiso 1 1 calc R . . . .
C84 C 1.0392(8) -0.0339(3) 0.6249(3) 0.0377(16) Uani 1 1 d . . . . .
H84 H 1.094339 -0.067703 0.631329 0.045 Uiso 1 1 calc R . . . .
C85 C 0.9464(8) -0.0281(3) 0.5739(3) 0.0369(15) Uani 1 1 d . . . . .
H85 H 0.940814 -0.057407 0.545854 0.044 Uiso 1 1 calc R . . . .
C86 C 0.8619(7) 0.0217(3) 0.5651(3) 0.0284(13) Uani 1 1 d . . . . .
H86 H 0.799676 0.025854 0.530788 0.034 Uiso 1 1 calc R . . . .
C91 C 0.7886(6) 0.1516(2) 0.5241(2) 0.0180(10) Uani 1 1 d . . . . .
C92 C 0.6872(6) 0.1488(3) 0.4749(2) 0.0225(11) Uani 1 1 d . . . . .
H92 H 0.595650 0.137260 0.478195 0.027 Uiso 1 1 calc R . . . .
C93 C 0.7217(7) 0.1632(3) 0.4209(3) 0.0287(13) Uani 1 1 d . . . . .
H93 H 0.652898 0.162180 0.388351 0.034 Uiso 1 1 calc R . . . .
C94 C 0.8592(8) 0.1792(3) 0.4156(3) 0.0327(15) Uani 1 1 d . . . . .
H94 H 0.882503 0.188588 0.379545 0.039 Uiso 1 1 calc R . . . .
C95 C 0.9619(7) 0.1810(3) 0.4644(3) 0.0302(13) Uani 1 1 d . . . . .
H95 H 1.054050 0.191313 0.460820 0.036 Uiso 1 1 calc R . . . .
C96 C 0.9273(6) 0.1675(3) 0.5188(3) 0.0245(12) Uani 1 1 d . . . . .
H96 H 0.995992 0.169101 0.551337 0.029 Uiso 1 1 calc R . . . .
B1 B 0.9493(7) 0.4722(3) 0.6324(3) 0.0206(12) Uani 1 1 d . . . . .
H1 H 0.963008 0.514395 0.640595 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pt1 Br1 2.5274(7) . ?
Pt1 P1 2.3265(12) . ?
Pt1 P2 2.3256(12) . ?
Pt1 C1 1.934(6) . ?
W1 N1 2.316(4) . ?
W1 N3 2.230(4) . ?
W1 N5 2.223(5) . ?
W1 C1 1.856(6) . ?
W1 C2 1.963(6) . ?
W1 C3 1.982(6) . ?
P1 C71 1.834(6) . ?
P1 C81 1.822(6) . ?
P1 C91 1.828(5) . ?
P2 C41 1.819(6) . ?
P2 C51 1.832(6) . ?
P2 C61 1.831(6) . ?
O1 C2 1.172(8) . ?
O2 C3 1.158(7) . ?
N1 N2 1.368(6) . ?
N1 C12 1.333(7) . ?
N2 C14 1.358(7) . ?
N2 B1 1.543(7) . ?
N3 N4 1.379(6) . ?
N3 C22 1.347(7) . ?
N4 C24 1.353(7) . ?
N4 B1 1.535(7) . ?
N5 N6 1.376(6) . ?
N5 C32 1.324(7) . ?
N6 C34 1.362(7) . ?
N6 B1 1.532(8) . ?
C11 C12 1.495(8) . ?
C12 C13 1.397(8) . ?
C13 C14 1.376(8) . ?
C14 C15 1.499(8) . ?
C21 C22 1.489(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.375(8) . ?
C24 C25 1.487(8) . ?
C31 C32 1.506(8) . ?
C32 C33 1.389(8) . ?
C33 C34 1.366(9) . ?
C34 C35 1.486(8) . ?
C41 C42 1.402(8) . ?
C41 C46 1.397(9) . ?
C42 C43 1.402(9) . ?
C43 C44 1.359(11) . ?
C44 C45 1.388(10) . ?
C45 C46 1.385(9) . ?
C51 C52 1.402(9) . ?
C51 C56 1.379(9) . ?
C52 C53 1.390(10) . ?
C53 C54 1.389(12) . ?
C54 C55 1.383(12) . ?
C55 C56 1.408(10) . ?
C61 C62 1.390(8) . ?
C61 C66 1.403(8) . ?
C62 C63 1.413(8) . ?
C63 C64 1.388(9) . ?
C64 C65 1.391(9) . ?
C65 C66 1.378(8) . ?
C71 C72 1.384(9) . ?
C71 C76 1.395(8) . ?
C72 C73 1.397(9) . ?
C73 C74 1.381(11) . ?
C74 C75 1.383(11) . ?
C75 C76 1.397(8) . ?
C81 C82 1.384(8) . ?
C81 C86 1.402(8) . ?
C82 C83 1.389(9) . ?
C83 C84 1.377(10) . ?
C84 C85 1.383(10) . ?
C85 C86 1.386(9) . ?
C91 C92 1.393(8) . ?
C91 C96 1.402(8) . ?
C92 C93 1.395(8) . ?
C93 C94 1.390(10) . ?
C94 C95 1.394(10) . ?
C95 C96 1.397(8) . ?

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
P1 Pt1 Br1 84.40(4) . . ?
P2 Pt1 Br1 87.69(4) . . ?
P2 Pt1 P1 160.28(5) . . ?
C1 Pt1 Br1 169.19(15) . . ?
C1 Pt1 P1 98.33(15) . . ?
C1 Pt1 P2 92.80(15) . . ?
N3 W1 N1 79.98(16) . . ?
N5 W1 N1 80.66(16) . . ?
N5 W1 N3 84.10(16) . . ?
C1 W1 N1 173.05(19) . . ?
C1 W1 N3 102.66(19) . . ?
C1 W1 N5 105.9(2) . . ?
C1 W1 C2 84.6(2) . . ?
C1 W1 C3 89.3(2) . . ?
C2 W1 N1 88.9(2) . . ?
C2 W1 N3 92.6(2) . . ?
C2 W1 N5 169.4(2) . . ?
C2 W1 C3 92.6(2) . . ?
C3 W1 N1 88.65(19) . . ?
C3 W1 N3 167.38(19) . . ?
C3 W1 N5 88.67(19) . . ?
C71 P1 Pt1 101.45(17) . . ?
C81 P1 Pt1 119.07(18) . . ?
C81 P1 C71 107.0(3) . . ?
C81 P1 C91 99.2(2) . . ?
C91 P1 Pt1 124.81(18) . . ?
C91 P1 C71 103.5(2) . . ?
C41 P2 Pt1 116.86(19) . . ?
C41 P2 C51 103.6(3) . . ?
C41 P2 C61 103.5(3) . . ?
C51 P2 Pt1 119.09(18) . . ?
C61 P2 Pt1 108.76(18) . . ?
C61 P2 C51 103.2(3) . . ?
N2 N1 W1 119.4(3) . . ?
C12 N1 W1 133.0(4) . . ?
C12 N1 N2 107.3(4) . . ?
N1 N2 B1 120.1(4) . . ?
C14 N2 N1 109.4(4) . . ?
C14 N2 B1 130.5(5) . . ?
N4 N3 W1 120.5(3) . . ?
C22 N3 W1 132.8(4) . . ?
C22 N3 N4 106.8(4) . . ?
N3 N4 B1 120.5(4) . . ?
C24 N4 N3 109.6(4) . . ?
C24 N4 B1 129.2(5) . . ?
N6 N5 W1 120.7(3) . . ?
C32 N5 W1 132.1(4) . . ?
C32 N5 N6 107.0(4) . . ?
N5 N6 B1 120.8(4) . . ?
C34 N6 N5 109.3(5) . . ?
C34 N6 B1 129.7(5) . . ?
W1 C1 Pt1 169.2(3) . . ?
O1 C2 W1 178.2(5) . . ?
O2 C3 W1 174.0(5) . . ?
N1 C12 C11 123.0(5) . . ?
N1 C12 C13 109.5(5) . . ?
C13 C12 C11 127.5(5) . . ?
C14 C13 C12 106.1(5) . . ?
N2 C14 C13 107.6(5) . . ?
N2 C14 C15 123.5(5) . . ?
C13 C14 C15 128.9(5) . . ?
N3 C22 C21 122.2(5) . . ?
N3 C22 C23 109.1(5) . . ?
C23 C22 C21 128.7(5) . . ?
C24 C23 C22 106.9(5) . . ?
N4 C24 C23 107.6(5) . . ?
N4 C24 C25 122.6(5) . . ?
C23 C24 C25 129.8(6) . . ?
N5 C32 C31 122.4(5) . . ?
N5 C32 C33 109.7(5) . . ?
C33 C32 C31 127.9(5) . . ?
C34 C33 C32 106.9(5) . . ?
N6 C34 C33 107.1(5) . . ?
N6 C34 C35 123.4(6) . . ?
C33 C34 C35 129.4(5) . . ?
C42 C41 P2 121.6(5) . . ?
C46 C41 P2 119.6(4) . . ?
C46 C41 C42 118.6(6) . . ?
C41 C42 C43 119.6(7) . . ?
C44 C43 C42 120.9(6) . . ?
C43 C44 C45 120.2(6) . . ?
C46 C45 C44 120.0(7) . . ?
C45 C46 C41 120.7(6) . . ?
C52 C51 P2 120.0(5) . . ?
C56 C51 P2 120.4(5) . . ?
C56 C51 C52 119.5(6) . . ?
C53 C52 C51 120.0(7) . . ?
C54 C53 C52 120.0(8) . . ?
C55 C54 C53 120.4(7) . . ?
C54 C55 C56 119.4(7) . . ?
C51 C56 C55 120.5(7) . . ?
C62 C61 P2 121.7(4) . . ?
C62 C61 C66 119.4(5) . . ?
C66 C61 P2 118.9(4) . . ?
C61 C62 C63 119.6(6) . . ?
C64 C63 C62 120.1(5) . . ?
C63 C64 C65 120.0(5) . . ?
C66 C65 C64 120.1(6) . . ?
C65 C66 C61 120.8(5) . . ?
C72 C71 P1 123.9(5) . . ?
C72 C71 C76 119.6(5) . . ?
C76 C71 P1 116.4(4) . . ?
C71 C72 C73 119.9(7) . . ?
C74 C73 C72 120.2(7) . . ?
C73 C74 C75 120.5(6) . . ?
C74 C75 C76 119.3(6) . . ?
C71 C76 C75 120.4(6) . . ?
C82 C81 P1 121.2(4) . . ?
C82 C81 C86 118.9(5) . . ?
C86 C81 P1 119.8(4) . . ?
C81 C82 C83 120.6(6) . . ?
C84 C83 C82 119.8(6) . . ?
C83 C84 C85 120.7(6) . . ?
C84 C85 C86 119.5(6) . . ?
C85 C86 C81 120.4(6) . . ?
C92 C91 P1 123.2(4) . . ?
C92 C91 C96 119.5(5) . . ?
C96 C91 P1 117.1(4) . . ?
C91 C92 C93 120.5(6) . . ?
C94 C93 C92 119.9(6) . . ?
C93 C94 C95 119.9(6) . . ?
C94 C95 C96 120.4(6) . . ?
C95 C96 C91 119.7(6) . . ?
N4 B1 N2 108.1(4) . . ?
N6 B1 N2 109.7(5) . . ?
N6 B1 N4 109.6(4) . . ?


_ins_header                      
;
TITL LB003_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   9.592335  22.640353  23.415446  90.0000  98.6362  90.0000
ZERR    4.00   0.000113   0.000357   0.000295   0.0000   0.0011   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N P Br W Pt
UNIT 208.00 208.00 4.00 24.00 8.00 4.00 4.00 4.00
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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.865



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1988592'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 B Br Mo N6 O2 P2 Pd'
_chemical_formula_sum            'C44 H46 B Br Mo N6 O2 P2 Pd'
_chemical_formula_weight         1045.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H42 O2 N6 P2 B1 Br1 Pd1 Mo1'
_chemical_oxdiff_usercomment     'liq. diff. CHCl3/hex @ degC'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   42.971(3)
_cell_length_b                   10.4460(5)
_cell_length_c                   20.5602(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.607(6)
_cell_angle_gamma                90
_cell_volume                     9199.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6110
_cell_measurement_theta_min      4.6160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78630
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 13 0.0256
6 -1 -13 0.0123
-9 6 -3 0.0297
9 -6 4 0.0199
-28 1 1 0.0129
27 -1 1 0.0130

_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.029
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
-4.6851 0.3212 13.2785 -0.0691 0.3609 0.9300
5.6357 -0.9242 -13.1184 0.0851 -0.4473 -0.8903
-9.2688 6.1540 -3.0196 -0.1572 0.8493 -0.5040
8.8230 -6.0523 3.9049 0.1504 -0.8132 0.5622
-27.7132 0.7905 1.1270 -0.9429 0.3329 -0.0090
27.3139 -1.0665 0.6845 0.9321 -0.3294 0.1503

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.307
_diffrn_reflns_theta_min         4.129
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  53.00   1.00   11.50    --   36.18 -57.00 120.00   44
  2  ω    -13.00  63.00   1.00   11.50    --   36.18 -77.00-150.00   76
  3  ω     28.00  90.00   1.00   11.50    --   36.18-125.00  30.00   62
  4  ω     24.00  95.00   1.00   11.50    --   36.18  38.00  90.00   71
  5  ω    -27.00   4.00   1.00   11.50    --   36.18 -57.00 120.00   31
  6  ω     27.00 102.00   1.00   11.50    --   36.18  38.00 -60.00   75
  7  ω    -17.00  63.00   1.00   11.50    --   36.18 -77.00  90.00   80
  8  ω    -32.00  57.00   1.00   11.50    --   36.18 -19.00 -60.00   89
  9  ω     42.00 125.00   1.00   24.00    --  109.99 -45.00  30.00   83
 10  ω    105.00 169.00   1.00   24.00    --  109.99 111.00 -30.00   64
 11  ω    103.00 155.00   1.00   24.00    --  109.99  77.00  90.00   52
 12  ω     93.00 160.00   1.00   24.00    --  109.99  45.00-180.00   67
 13  ω     47.00 105.00   1.00   24.00    --  109.99 -95.00-120.00   58
 14  ω     42.00  94.00   1.00   24.00    --  109.99 -30.00 150.00   52
 15  ω     48.00 106.00   1.00   24.00    --  109.99 -95.00  60.00   58
 16  ω     74.00 128.00   1.00   24.00    --  109.99 -61.00 -60.00   54
 17  ω     49.00 109.00   1.00   24.00    --  109.99-111.00-180.00   60
 18  ω     42.00 114.00   1.00   24.00    --  109.99 -45.00-150.00   72
 19  ω     77.00 160.00   1.00   24.00    --  109.99  15.00  90.00   83
 20  ω     55.00 106.00   1.00   24.00    --  109.99 -95.00 -30.00   51
 21  ω    107.00 178.00   1.00   24.00    --  109.99  77.00 120.00   71
;
_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      0.0351588000
_diffrn_orient_matrix_UB_12      0.0305782000
_diffrn_orient_matrix_UB_13      0.0064619000
_diffrn_orient_matrix_UB_21      -0.0072231000
_diffrn_orient_matrix_UB_22      0.1375752000
_diffrn_orient_matrix_UB_23      0.0213024000
_diffrn_orient_matrix_UB_31      0.0019995000
_diffrn_orient_matrix_UB_32      -0.0436567000
_diffrn_orient_matrix_UB_33      0.0718026000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4590
_reflns_number_total             9109
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         4.020
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.004
_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)+(0.1352P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.3206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.33153(2) 0.46870(9) 0.32201(4) 0.0337(3) Uani 1 1 d . . . . .
Mo1 Mo 0.39803(2) 0.35939(10) 0.44001(5) 0.0371(3) Uani 1 1 d . . . . .
Br1 Br 0.32945(4) 0.24031(14) 0.28941(8) 0.0510(4) Uani 1 1 d . . . . .
P1 P 0.28270(7) 0.5226(3) 0.26625(15) 0.0314(6) Uani 1 1 d . . . . .
P2 P 0.33472(7) 0.6793(3) 0.34779(15) 0.0339(7) Uani 1 1 d . . . . .
O1 O 0.4230(3) 0.2357(11) 0.3158(5) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.3528(3) 0.1196(11) 0.4430(6) 0.066(3) Uani 1 1 d . . . . .
N1 N 0.4333(3) 0.2523(12) 0.5111(6) 0.050(3) Uani 1 1 d . . . . .
N2 N 0.4441(3) 0.3137(12) 0.5695(6) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.3826(3) 0.4376(11) 0.5322(5) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.4043(3) 0.4851(12) 0.5794(5) 0.044(3) Uani 1 1 d . . . . .
N5 N 0.4347(2) 0.5088(11) 0.4547(5) 0.036(2) Uani 1 1 d . . . . .
N6 N 0.4497(2) 0.5298(11) 0.5150(5) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.3691(3) 0.4267(12) 0.3827(6) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.4151(3) 0.2827(13) 0.3620(6) 0.038(3) Uani 1 1 d . . . . .
C3 C 0.3701(3) 0.2087(16) 0.4417(6) 0.047(3) Uani 1 1 d . . . . .
C4 C 0.4386(4) 0.0329(14) 0.4641(8) 0.060(4) Uani 1 1 d . . . . .
H4A H 0.416757 0.014118 0.456650 0.090 Uiso 1 1 calc GR . . . .
H4B H 0.449777 -0.043941 0.476742 0.090 Uiso 1 1 calc GR . . . .
H4C H 0.446212 0.066137 0.424853 0.090 Uiso 1 1 calc GR . . . .
C5 C 0.4436(3) 0.1336(14) 0.5193(9) 0.055(4) Uani 1 1 d . . . . .
C6 C 0.4603(4) 0.1150(17) 0.5832(7) 0.055(4) Uani 1 1 d . . . . .
H6 H 0.469425 0.040434 0.600446 0.066 Uiso 1 1 calc R . . . .
C7 C 0.4592(3) 0.2329(16) 0.6118(6) 0.046(4) Uani 1 1 d . . . . .
C8 C 0.4722(4) 0.2686(19) 0.6775(7) 0.069(5) Uani 1 1 d . . . . .
H8A H 0.494539 0.267438 0.679167 0.104 Uiso 1 1 calc GR . . . .
H8B H 0.465200 0.208635 0.708672 0.104 Uiso 1 1 calc GR . . . .
H8C H 0.465178 0.352978 0.687797 0.104 Uiso 1 1 calc GR . . . .
C9 C 0.3244(3) 0.4276(13) 0.5153(7) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.319228 0.488928 0.481404 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.307782 0.423851 0.543920 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.327078 0.344809 0.496315 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.3541(3) 0.4669(13) 0.5535(7) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.3576(3) 0.5294(13) 0.6128(6) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.341735 0.559004 0.637196 0.052 Uiso 1 1 calc R . . . .
C12 C 0.3890(3) 0.5388(12) 0.6284(6) 0.038(3) Uani 1 1 d . . . . .
C13 C 0.4051(4) 0.6008(17) 0.6883(7) 0.058(4) Uani 1 1 d . . . . .
H13A H 0.419339 0.540769 0.710050 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.389852 0.626384 0.717269 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.416506 0.674609 0.675590 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.4392(4) 0.5889(15) 0.3423(7) 0.052(4) Uani 1 1 d . . . . .
H14A H 0.450517 0.523548 0.321324 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.443984 0.670968 0.324541 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.417210 0.572942 0.334956 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.4483(3) 0.5879(15) 0.4132(7) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.4711(3) 0.6607(14) 0.4476(7) 0.047(3) Uani 1 1 d . . . . .
H16 H 0.483690 0.722353 0.430309 0.057 Uiso 1 1 calc R . . . .
C17 C 0.4715(3) 0.6248(15) 0.5120(8) 0.048(3) Uani 1 1 d . . . . .
C18 C 0.4915(4) 0.6716(19) 0.5725(8) 0.070(5) Uani 1 1 d . . . . .
H18A H 0.478466 0.714029 0.601522 0.106 Uiso 1 1 calc GR . . . .
H18B H 0.507053 0.730287 0.559429 0.106 Uiso 1 1 calc GR . . . .
H18C H 0.501603 0.599780 0.594407 0.106 Uiso 1 1 calc GR . . . .
C19 C 0.2806(3) 0.6942(11) 0.2651(6) 0.034(3) Uani 1 1 d . . . . .
H19A H 0.292356 0.727825 0.230492 0.041 Uiso 1 1 calc R . . . .
H19B H 0.259086 0.721667 0.257216 0.041 Uiso 1 1 calc R . . . .
C20 C 0.2948(3) 0.7454(12) 0.3333(6) 0.037(3) Uani 1 1 d . . . . .
H20A H 0.281997 0.718122 0.367508 0.045 Uiso 1 1 calc R . . . .
H20B H 0.295490 0.838228 0.333050 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2687(3) 0.4785(12) 0.1827(6) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.2470(3) 0.5560(15) 0.1492(6) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.238797 0.626897 0.169135 0.056 Uiso 1 1 calc R . . . .
C23 C 0.2375(4) 0.5249(15) 0.0835(7) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.222946 0.576402 0.060126 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2496(4) 0.4191(15) 0.0533(6) 0.050(4) Uani 1 1 d . . . . .
H24 H 0.243294 0.398844 0.010227 0.060 Uiso 1 1 calc R . . . .
C25 C 0.2710(3) 0.3462(16) 0.0887(7) 0.052(4) Uani 1 1 d . . . . .
H25 H 0.279483 0.275697 0.068897 0.063 Uiso 1 1 calc R . . . .
C26 C 0.2806(3) 0.3732(14) 0.1531(7) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.294969 0.320356 0.176181 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2513(3) 0.4758(12) 0.3154(6) 0.039(3) Uani 1 1 d . . . . .
C31 C 0.2582(3) 0.3978(13) 0.3729(6) 0.041(3) Uani 1 1 d . . . . .
H31 H 0.278561 0.371372 0.384444 0.049 Uiso 1 1 calc R . . . .
C32 C 0.2346(4) 0.3634(13) 0.4100(6) 0.044(3) Uani 1 1 d . . . . .
H32 H 0.239240 0.315788 0.447754 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2042(4) 0.3977(14) 0.3927(7) 0.053(4) Uani 1 1 d . . . . .
H33 H 0.188336 0.371319 0.417975 0.064 Uiso 1 1 calc R . . . .
C34 C 0.1971(4) 0.4720(14) 0.3371(7) 0.050(4) Uani 1 1 d . . . . .
H34 H 0.176600 0.497456 0.326116 0.059 Uiso 1 1 calc R . . . .
C35 C 0.2203(3) 0.5079(14) 0.2986(7) 0.043(3) Uani 1 1 d . . . . .
H35 H 0.215200 0.554381 0.260721 0.052 Uiso 1 1 calc R . . . .
C40 C 0.3577(3) 0.7665(13) 0.2912(6) 0.039(3) Uani 1 1 d . . . . .
C41 C 0.3659(3) 0.8947(14) 0.3027(7) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.359559 0.935763 0.339506 0.057 Uiso 1 1 calc R . . . .
C42 C 0.3833(4) 0.9609(13) 0.2603(7) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.389412 1.044894 0.269367 0.058 Uiso 1 1 calc R . . . .
C43 C 0.3915(4) 0.9020(15) 0.2052(8) 0.054(4) Uani 1 1 d . . . . .
H43 H 0.402577 0.947532 0.175824 0.065 Uiso 1 1 calc R . . . .
C44 C 0.3835(4) 0.7755(16) 0.1918(8) 0.057(4) Uani 1 1 d . . . . .
H44 H 0.389718 0.735916 0.154422 0.068 Uiso 1 1 calc R . . . .
C45 C 0.3660(3) 0.7074(14) 0.2354(7) 0.043(3) Uani 1 1 d . . . . .
H45 H 0.360031 0.623186 0.226496 0.052 Uiso 1 1 calc R . . . .
C46 C 0.3487(3) 0.7338(12) 0.4282(5) 0.031(3) Uani 1 1 d . . . . .
C47 C 0.3795(4) 0.7325(15) 0.4456(7) 0.052(4) Uani 1 1 d . . . . .
H47 H 0.393250 0.704341 0.416017 0.062 Uiso 1 1 calc R . . . .
C48 C 0.3910(3) 0.7734(14) 0.5081(7) 0.049(4) Uani 1 1 d . . . . .
H48 H 0.412131 0.764854 0.521333 0.059 Uiso 1 1 calc R . . . .
C49 C 0.3716(4) 0.8244(15) 0.5484(8) 0.053(4) Uani 1 1 d . . . . .
H49 H 0.379421 0.854157 0.589041 0.064 Uiso 1 1 calc R . . . .
C50 C 0.3405(4) 0.8336(15) 0.5309(7) 0.050(4) Uani 1 1 d . . . . .
H50 H 0.327354 0.869958 0.559618 0.060 Uiso 1 1 calc R . . . .
C51 C 0.3284(3) 0.7900(14) 0.4715(7) 0.046(3) Uani 1 1 d . . . . .
H51 H 0.307105 0.796896 0.459548 0.055 Uiso 1 1 calc R . . . .
B1 B 0.4383(4) 0.4592(18) 0.5759(8) 0.050(4) Uani 1 1 d . . . . .
H1 H 0.449892 0.491456 0.615524 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4778(17) . ?
Pd1 P1 2.376(3) . ?
Pd1 P2 2.264(3) . ?
Pd1 C1 2.008(14) . ?
Mo1 N1 2.308(13) . ?
Mo1 N3 2.213(11) . ?
Mo1 N5 2.221(11) . ?
Mo1 C1 1.787(14) . ?
Mo1 C2 1.985(13) . ?
Mo1 C3 1.983(14) . ?
P1 C19 1.795(12) . ?
P1 C21 1.833(12) . ?
P1 C30 1.818(15) . ?
P2 C20 1.852(12) . ?
P2 C40 1.829(13) . ?
P2 C46 1.805(11) . ?
O1 C2 1.145(16) . ?
O2 C3 1.191(17) . ?
N1 N2 1.408(16) . ?
N1 C5 1.323(18) . ?
N2 C7 1.340(17) . ?
N2 B1 1.55(2) . ?
N3 N4 1.381(15) . ?
N3 C10 1.370(16) . ?
N4 C12 1.366(16) . ?
N4 B1 1.49(2) . ?
N5 N6 1.368(14) . ?
N5 C15 1.355(17) . ?
N6 C17 1.371(16) . ?
N6 B1 1.566(19) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.55(2) . ?
C5 C6 1.46(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.37(2) . ?
C7 C8 1.468(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.502(18) . ?
C10 C11 1.38(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.37(2) . ?
C12 C13 1.509(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.479(19) . ?
C15 C16 1.387(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.38(2) . ?
C17 C18 1.53(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.576(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.38(2) . ?
C21 C26 1.375(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.416(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.39(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.36(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(19) . ?
C26 H26 0.9300 . ?
C30 C31 1.446(18) . ?
C30 C35 1.388(19) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.38(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.39(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(19) . ?
C35 H35 0.9300 . ?
C40 C41 1.400(18) . ?
C40 C45 1.374(17) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(19) . ?
C42 H42 0.9300 . ?
C42 C43 1.36(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.39(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.410(19) . ?
C45 H45 0.9300 . ?
C46 C47 1.341(19) . ?
C46 C51 1.423(16) . ?
C47 H47 0.9300 . ?
C47 C48 1.408(18) . ?
C48 H48 0.9300 . ?
C48 C49 1.33(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.36(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.367(19) . ?
C51 H51 0.9300 . ?
B1 H1 0.9800 . ?

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
P1 Pd1 Br1 94.95(9) . . ?
P2 Pd1 Br1 177.35(10) . . ?
P2 Pd1 P1 85.26(11) . . ?
C1 Pd1 Br1 88.1(3) . . ?
C1 Pd1 P1 170.5(3) . . ?
C1 Pd1 P2 92.1(3) . . ?
N3 Mo1 N1 82.1(4) . . ?
N3 Mo1 N5 83.2(4) . . ?
N5 Mo1 N1 80.4(4) . . ?
C1 Mo1 N1 174.1(5) . . ?
C1 Mo1 N3 100.3(5) . . ?
C1 Mo1 N5 105.2(5) . . ?
C1 Mo1 C2 84.7(5) . . ?
C1 Mo1 C3 86.2(6) . . ?
C2 Mo1 N1 92.9(5) . . ?
C2 Mo1 N3 175.0(5) . . ?
C2 Mo1 N5 95.2(5) . . ?
C3 Mo1 N1 88.4(5) . . ?
C3 Mo1 N3 93.2(5) . . ?
C3 Mo1 N5 168.6(5) . . ?
C3 Mo1 C2 87.5(6) . . ?
C19 P1 Pd1 106.5(4) . . ?
C19 P1 C21 103.1(6) . . ?
C19 P1 C30 103.7(6) . . ?
C21 P1 Pd1 127.1(4) . . ?
C30 P1 Pd1 109.6(4) . . ?
C30 P1 C21 104.6(6) . . ?
C20 P2 Pd1 106.7(4) . . ?
C40 P2 Pd1 111.1(4) . . ?
C40 P2 C20 104.7(6) . . ?
C46 P2 Pd1 122.0(4) . . ?
C46 P2 C20 105.4(5) . . ?
C46 P2 C40 105.5(6) . . ?
N2 N1 Mo1 118.4(9) . . ?
C5 N1 Mo1 137.0(11) . . ?
C5 N1 N2 103.5(13) . . ?
N1 N2 B1 118.3(11) . . ?
C7 N2 N1 112.1(13) . . ?
C7 N2 B1 129.6(13) . . ?
N4 N3 Mo1 120.3(8) . . ?
C10 N3 Mo1 133.9(9) . . ?
C10 N3 N4 105.3(11) . . ?
N3 N4 B1 120.5(12) . . ?
C12 N4 N3 109.3(11) . . ?
C12 N4 B1 129.7(12) . . ?
N6 N5 Mo1 120.9(8) . . ?
C15 N5 Mo1 133.0(9) . . ?
C15 N5 N6 106.1(10) . . ?
N5 N6 C17 110.5(11) . . ?
N5 N6 B1 119.6(10) . . ?
C17 N6 B1 129.5(12) . . ?
Mo1 C1 Pd1 167.9(7) . . ?
O1 C2 Mo1 175.6(13) . . ?
O2 C3 Mo1 178.8(15) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 121.2(15) . . ?
N1 C5 C6 112.1(15) . . ?
C6 C5 C4 126.7(14) . . ?
C5 C6 H6 128.2 . . ?
C7 C6 C5 103.7(14) . . ?
C7 C6 H6 128.2 . . ?
N2 C7 C6 108.6(13) . . ?
N2 C7 C8 124.4(16) . . ?
C6 C7 C8 127.0(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 121.2(13) . . ?
N3 C10 C11 110.6(12) . . ?
C11 C10 C9 128.2(13) . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 106.0(12) . . ?
C12 C11 H11 127.0 . . ?
N4 C12 C11 108.7(12) . . ?
N4 C12 C13 124.2(13) . . ?
C11 C12 C13 127.1(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 122.1(13) . . ?
N5 C15 C16 109.7(13) . . ?
C16 C15 C14 128.2(14) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 C15 107.2(13) . . ?
C17 C16 H16 126.4 . . ?
N6 C17 C16 106.5(12) . . ?
N6 C17 C18 122.4(14) . . ?
C16 C17 C18 131.1(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 110.1 . . ?
P1 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 P1 108.2(8) . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
P2 C20 H20A 110.2 . . ?
P2 C20 H20B 110.2 . . ?
C19 C20 P2 107.7(8) . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 P1 118.6(10) . . ?
C26 C21 P1 120.7(10) . . ?
C26 C21 C22 120.6(13) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(14) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(14) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 117.9(13) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.3(15) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 119.6(15) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C31 C30 P1 119.5(11) . . ?
C35 C30 P1 122.5(11) . . ?
C35 C30 C31 118.0(13) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.4(13) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(13) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(14) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(15) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.1(14) . . ?
C34 C35 H35 119.4 . . ?
C41 C40 P2 120.7(10) . . ?
C45 C40 P2 119.7(11) . . ?
C45 C40 C41 119.5(13) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(13) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(14) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(14) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(14) . . ?
C45 C44 H44 120.3 . . ?
C40 C45 C44 119.4(13) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 P2 119.3(9) . . ?
C47 C46 C51 118.6(11) . . ?
C51 C46 P2 121.8(9) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(14) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.7(14) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.1(15) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(14) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 120.4 . . ?
C50 C51 C46 119.2(13) . . ?
C50 C51 H51 120.4 . . ?
N2 B1 N6 109.3(12) . . ?
N2 B1 H1 109.4 . . ?
N4 B1 N2 110.4(11) . . ?
N4 B1 N6 108.9(13) . . ?
N4 B1 H1 109.4 . . ?
N6 B1 H1 109.4 . . ?

_smtbx_masks_special_details     ?
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 0.065 0.361 0.880 8.1 0.0 ?
2 0.065 0.639 0.380 8.1 0.0 ?
3 0.435 0.139 0.120 8.1 0.0 ?
4 0.435 0.861 0.620 8.1 0.0 ?
5 0.565 0.139 0.380 8.1 0.0 ?
6 0.565 0.861 0.880 8.1 0.0 ?
7 0.935 0.361 0.620 8.1 0.0 ?
8 0.935 0.639 0.120 8.1 0.0 ?


_ins_header                      
;
TITL LB016_scale in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  42.971037  10.446018  20.560196  90.0000  94.6069  90.0000
ZERR    8.00   0.002771   0.000488   0.001025   0.0000   0.0058   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H B N O P Br Mo Pd
UNIT 352.00 336.00 8.00 48.00 16.00 16.00 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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a_Et2O
_database_code_depnum_ccdc_archive 'CCDC 1988590'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;

_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_publcif_datablock.id            {04c6bbd9-ded0-48ba-a2e4-9959bdc8849a}
# publcif _publ_body_element loop end
_audit_creation_date             2019-06-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C104 H104 B2 N12 O4 P2 Br2 Mo2 Pd2'
_chemical_oxdiff_usercomment     'Liq diff n-hex into THF, 0 degC'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   27.0575(4)
_cell_length_b                   11.7128(2)
_cell_length_c                   29.6534(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.9650(10)
_cell_angle_gamma                90
_cell_volume                     9079.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13212
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.6570
_cell_measurement_theta_min      3.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4040
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

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.046
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14248
_reflns_number_total             17953
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.699
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.049
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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 . . ?

_smtbx_masks_special_details     ?
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 ?


_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            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5c
_database_code_depnum_ccdc_archive 'CCDC 1988591'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C72 H74 B2 Br2 Mo2 N12 O4 P2 Pt2, 2.5(C4 H10 O)'
_chemical_formula_sum            'C82 H99 B2 Br2 Mo2 N12 O6.50 P2 Pt2'
_chemical_formula_weight         2182.17

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'
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'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   26.9732(5)
_cell_length_b                   11.6694(2)
_cell_length_c                   29.6570(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1340(10)
_cell_angle_gamma                90.00
_cell_volume                     9011.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    217062
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      27.485

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4308
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_process_details   SORTAV

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            125220
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.47
_reflns_number_total             20512
_reflns_number_gt                16495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        Scalepack
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'

_refine_special_details          
;
 The asym. unit contains 2.5 ether molecules on 3 different sites. Site 1 is
 fully occupied and the molecule is disordered in ratio 0.64:0.36. Site 2 is
 80 percent occupied and the molecule is not disordered. Site 3 is located close
 to a centre of inversion. This site is 70 percent occupied and the molecule is
 twofold disordered with s.o.f. 0.40 and 0.30. 
 The structure contains voids, however these are too small for molecules of
 diethyl ether (the only solvent used for crystallization).
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0363P)²+58.1295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20512
_refine_ls_number_parameters     1007
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.204138(9) 0.032590(18) 0.436063(7) 0.02231(6) Uani 1 1 d . . .
Pt2 Pt 0.265979(9) 0.155887(18) 0.554464(7) 0.02175(6) Uani 1 1 d . . .
Mo1 Mo 0.157472(19) 0.19853(4) 0.325986(16) 0.02008(10) Uani 1 1 d . . .
Mo2 Mo 0.327265(19) -0.01410(4) 0.660344(16) 0.01986(10) Uani 1 1 d . . .
Br1 Br 0.22319(3) 0.22809(5) 0.47161(2) 0.03266(15) Uani 1 1 d . . .
Br2 Br 0.23707(3) -0.03708(5) 0.52087(2) 0.03552(16) Uani 1 1 d . . .
P1 P 0.18495(6) -0.14359(12) 0.40668(5) 0.0213(3) Uani 1 1 d . . .
P2 P 0.29069(6) 0.33123(12) 0.58158(5) 0.0210(3) Uani 1 1 d . . .
O1 O 0.26290(19) 0.3192(4) 0.37107(17) 0.0437(12) Uani 1 1 d . . .
O2 O 0.1149(2) 0.3491(4) 0.39538(15) 0.0407(12) Uani 1 1 d . . .
O3 O 0.22110(19) -0.1392(4) 0.62578(16) 0.0410(12) Uani 1 1 d . . .
O4 O 0.3645(2) -0.1477(4) 0.58311(17) 0.0447(12) Uani 1 1 d . . .
B1 B 0.1051(3) 0.1653(6) 0.2109(2) 0.0231(13) Uani 1 1 d . . .
H1 H 0.0894 0.1528 0.1768 0.028 Uiso 1 1 calc R . .
B2 B 0.3895(3) 0.0081(6) 0.7737(2) 0.0248(14) Uani 1 1 d . . .
H2 H 0.4082 0.0174 0.8073 0.030 Uiso 1 1 calc R . .
N1 N 0.12940(18) 0.3328(4) 0.26674(15) 0.0219(10) Uani 1 1 d . . .
N2 N 0.11197(19) 0.2952(4) 0.22100(16) 0.0230(10) Uani 1 1 d . . .
N3 N 0.08268(19) 0.1222(4) 0.28767(15) 0.0226(10) Uani 1 1 d . . .
N4 N 0.06952(18) 0.1151(4) 0.23937(16) 0.0224(10) Uani 1 1 d . . .
N5 N 0.18668(18) 0.1110(4) 0.27120(16) 0.0221(10) Uani 1 1 d . . .
N6 N 0.15809(19) 0.1075(4) 0.22532(15) 0.0235(10) Uani 1 1 d . . .
N7 N 0.35998(18) -0.1537(4) 0.71637(16) 0.0223(10) Uani 1 1 d . . .
N8 N 0.38155(18) -0.1207(4) 0.76186(16) 0.0227(10) Uani 1 1 d . . .
N9 N 0.40383(18) 0.0617(4) 0.69506(16) 0.0234(10) Uani 1 1 d . . .
N10 N 0.42138(18) 0.0619(4) 0.74253(16) 0.0230(10) Uani 1 1 d . . .
N11 N 0.30432(18) 0.0686(4) 0.71994(15) 0.0206(10) Uani 1 1 d . . .
N12 N 0.33696(18) 0.0683(4) 0.76411(15) 0.0222(10) Uani 1 1 d . . .
C1 C 0.1426(3) 0.5201(5) 0.3082(2) 0.0333(15) Uani 1 1 d . . .
H1A H 0.1140 0.5215 0.3228 0.050 Uiso 1 1 calc R . .
H1B H 0.1501 0.5984 0.3000 0.050 Uiso 1 1 calc R . .
H1C H 0.1730 0.4876 0.3300 0.050 Uiso 1 1 calc R . .
C2 C 0.1282(2) 0.4479(5) 0.2647(2) 0.0247(12) Uani 1 1 d . . .
C3 C 0.1106(2) 0.4843(5) 0.2183(2) 0.0281(13) Uani 1 1 d . . .
H3 H 0.1062 0.5612 0.2075 0.034 Uiso 1 1 calc R . .
C4 C 0.1011(2) 0.3872(5) 0.1916(2) 0.0256(12) Uani 1 1 d . . .
C5 C 0.0836(3) 0.3741(6) 0.1398(2) 0.0344(15) Uani 1 1 d . . .
H5A H 0.0770 0.4498 0.1252 0.052 Uiso 1 1 calc R . .
H5B H 0.0520 0.3284 0.1315 0.052 Uiso 1 1 calc R . .
H5C H 0.1103 0.3353 0.1286 0.052 Uiso 1 1 calc R . .
C6 C 0.0447(3) 0.0678(6) 0.3524(2) 0.0327(14) Uani 1 1 d . . .
H6A H 0.0802 0.0649 0.3718 0.049 Uiso 1 1 calc R . .
H6B H 0.0264 -0.0012 0.3578 0.049 Uiso 1 1 calc R . .
H6C H 0.0276 0.1357 0.3607 0.049 Uiso 1 1 calc R . .
C7 C 0.0446(2) 0.0742(5) 0.3018(2) 0.0252(12) Uani 1 1 d . . .
C8 C 0.0066(2) 0.0349(5) 0.2632(2) 0.0296(13) Uani 1 1 d . . .
H8 H -0.0245 -0.0026 0.2635 0.035 Uiso 1 1 calc R . .
C9 C 0.0238(2) 0.0619(5) 0.2246(2) 0.0271(13) Uani 1 1 d . . .
C10 C -0.0021(3) 0.0397(6) 0.1745(2) 0.0375(16) Uani 1 1 d . . .
H10A H 0.0181 -0.0157 0.1619 0.056 Uiso 1 1 calc R . .
H10B H -0.0049 0.1115 0.1569 0.056 Uiso 1 1 calc R . .
H10C H -0.0365 0.0087 0.1718 0.056 Uiso 1 1 calc R . .
C11 C 0.2739(2) 0.0511(6) 0.3165(2) 0.0337(15) Uani 1 1 d . . .
H11A H 0.2936 0.1228 0.3217 0.051 Uiso 1 1 calc R . .
H11B H 0.2967 -0.0124 0.3138 0.051 Uiso 1 1 calc R . .
H11C H 0.2592 0.0371 0.3429 0.051 Uiso 1 1 calc R . .
C12 C 0.2317(2) 0.0602(5) 0.2725(2) 0.0258(12) Uani 1 1 d . . .
C13 C 0.2325(2) 0.0254(5) 0.2277(2) 0.0294(13) Uani 1 1 d . . .
H13 H 0.2599 -0.0118 0.2189 0.035 Uiso 1 1 calc R . .
C14 C 0.1855(3) 0.0559(5) 0.1985(2) 0.0287(13) Uani 1 1 d . . .
C15 C 0.1651(3) 0.0411(6) 0.1472(2) 0.0401(17) Uani 1 1 d . . .
H15A H 0.1333 -0.0037 0.1407 0.060 Uiso 1 1 calc R . .
H15B H 0.1905 0.0008 0.1347 0.060 Uiso 1 1 calc R . .
H15C H 0.1580 0.1165 0.1323 0.060 Uiso 1 1 calc R . .
C16 C 0.2246(3) 0.2769(5) 0.3536(2) 0.0301(14) Uani 1 1 d . . .
C17 C 0.1299(2) 0.2935(5) 0.3696(2) 0.0274(13) Uani 1 1 d . . .
C18 C 0.1787(2) 0.1032(5) 0.37544(19) 0.0217(11) Uani 1 1 d . . .
C19 C 0.1772(2) -0.1657(5) 0.34423(18) 0.0247(12) Uani 1 1 d . . .
C20 C 0.1309(3) -0.1418(5) 0.3125(2) 0.0302(14) Uani 1 1 d . . .
H20 H 0.1027 -0.1150 0.3232 0.036 Uiso 1 1 calc R . .
C21 C 0.1255(3) -0.1568(5) 0.2650(2) 0.0322(15) Uani 1 1 d . . .
H21 H 0.0935 -0.1415 0.2432 0.039 Uiso 1 1 calc R . .
C22 C 0.1667(3) -0.1939(5) 0.2495(2) 0.0358(16) Uani 1 1 d . . .
H22 H 0.1629 -0.2043 0.2170 0.043 Uiso 1 1 calc R . .
C23 C 0.2134(3) -0.2160(5) 0.2809(2) 0.0329(15) Uani 1 1 d . . .
H23 H 0.2418 -0.2403 0.2700 0.039 Uiso 1 1 calc R . .
C24 C 0.2186(2) -0.2027(5) 0.32841(19) 0.0263(13) Uani 1 1 d . . .
H24 H 0.2505 -0.2190 0.3501 0.032 Uiso 1 1 calc R . .
C25 C 0.1256(2) -0.1944(5) 0.4179(2) 0.0267(13) Uani 1 1 d . . .
C26 C 0.0992(3) -0.2896(6) 0.3946(2) 0.0346(15) Uani 1 1 d . . .
H26 H 0.1115 -0.3267 0.3712 0.042 Uiso 1 1 calc R . .
C27 C 0.0559(3) -0.3300(7) 0.4053(3) 0.049(2) Uani 1 1 d . . .
H27 H 0.0393 -0.3966 0.3900 0.058 Uiso 1 1 calc R . .
C28 C 0.0361(3) -0.2747(8) 0.4379(2) 0.0481(19) Uani 1 1 d . . .
H28 H 0.0057 -0.3021 0.4448 0.058 Uiso 1 1 calc R . .
C29 C 0.0611(3) -0.1790(6) 0.4604(2) 0.0383(16) Uani 1 1 d . . .
H29 H 0.0476 -0.1402 0.4828 0.046 Uiso 1 1 calc R . .
C30 C 0.1059(2) -0.1388(5) 0.4508(2) 0.0293(13) Uani 1 1 d . . .
H30 H 0.1229 -0.0735 0.4668 0.035 Uiso 1 1 calc R . .
C31 C 0.2341(2) -0.2481(5) 0.43242(19) 0.0269(13) Uani 1 1 d . . .
C32 C 0.2224(3) -0.3653(5) 0.4311(2) 0.0292(13) Uani 1 1 d . . .
H32 H 0.1879 -0.3899 0.4195 0.035 Uiso 1 1 calc R . .
C33 C 0.2612(3) -0.4456(6) 0.4465(2) 0.0403(18) Uani 1 1 d . . .
H33 H 0.2531 -0.5250 0.4450 0.048 Uiso 1 1 calc R . .
C34 C 0.3112(3) -0.4101(7) 0.4640(2) 0.0453(19) Uani 1 1 d . . .
H34 H 0.3376 -0.4653 0.4745 0.054 Uiso 1 1 calc R . .
C35 C 0.3233(3) -0.2943(7) 0.4664(2) 0.0454(18) Uani 1 1 d . . .
H35 H 0.3577 -0.2698 0.4790 0.055 Uiso 1 1 calc R . .
C36 C 0.2843(3) -0.2143(6) 0.4502(2) 0.0358(15) Uani 1 1 d . . .
H36 H 0.2926 -0.1351 0.4515 0.043 Uiso 1 1 calc R . .
C37 C 0.3418(3) -0.3353(5) 0.6719(2) 0.0340(15) Uani 1 1 d . . .
H37A H 0.3083 -0.3048 0.6546 0.051 Uiso 1 1 calc R . .
H37B H 0.3381 -0.4161 0.6794 0.051 Uiso 1 1 calc R . .
H37C H 0.3662 -0.3284 0.6528 0.051 Uiso 1 1 calc R . .
C38 C 0.3611(2) -0.2686(5) 0.7163(2) 0.0253(12) Uani 1 1 d . . .
C39 C 0.3829(2) -0.3087(5) 0.7611(2) 0.0292(13) Uani 1 1 d . . .
H39 H 0.3882 -0.3866 0.7705 0.035 Uiso 1 1 calc R . .
C40 C 0.3953(2) -0.2132(5) 0.7896(2) 0.0286(13) Uani 1 1 d . . .
C41 C 0.4181(3) -0.2059(6) 0.8413(2) 0.0443(18) Uani 1 1 d . . .
H41A H 0.4494 -0.1593 0.8477 0.066 Uiso 1 1 calc R . .
H41B H 0.4266 -0.2831 0.8540 0.066 Uiso 1 1 calc R . .
H41C H 0.3933 -0.1706 0.8560 0.066 Uiso 1 1 calc R . .
C42 C 0.4347(3) 0.1203(6) 0.6267(2) 0.0338(15) Uani 1 1 d . . .
H42A H 0.4465 0.0493 0.6152 0.051 Uiso 1 1 calc R . .
H42B H 0.4554 0.1847 0.6207 0.051 Uiso 1 1 calc R . .
H42C H 0.3985 0.1333 0.6105 0.051 Uiso 1 1 calc R . .
C43 C 0.4402(2) 0.1103(5) 0.6779(2) 0.0254(12) Uani 1 1 d . . .
C44 C 0.4812(2) 0.1446(5) 0.7152(2) 0.0283(13) Uani 1 1 d . . .
H44 H 0.5119 0.1820 0.7132 0.034 Uiso 1 1 calc R . .
C45 C 0.4681(2) 0.1130(5) 0.7552(2) 0.0283(13) Uani 1 1 d . . .
C46 C 0.4987(3) 0.1267(6) 0.8048(2) 0.0385(16) Uani 1 1 d . . .
H46A H 0.4794 0.1738 0.8217 0.058 Uiso 1 1 calc R . .
H46B H 0.5314 0.1641 0.8056 0.058 Uiso 1 1 calc R . .
H46C H 0.5053 0.0512 0.8196 0.058 Uiso 1 1 calc R . .
C47 C 0.2165(2) 0.1369(6) 0.6819(2) 0.0307(14) Uani 1 1 d . . .
H47A H 0.2284 0.1503 0.6538 0.046 Uiso 1 1 calc R . .
H47B H 0.1960 0.2024 0.6871 0.046 Uiso 1 1 calc R . .
H47C H 0.1954 0.0673 0.6777 0.046 Uiso 1 1 calc R . .
C48 C 0.2617(2) 0.1224(5) 0.7230(2) 0.0236(12) Uani 1 1 d . . .
C49 C 0.2665(2) 0.1570(5) 0.7691(2) 0.0274(13) Uani 1 1 d . . .
H49 H 0.2419 0.1972 0.7808 0.033 Uiso 1 1 calc R . .
C50 C 0.3143(2) 0.1208(5) 0.79382(19) 0.0247(12) Uani 1 1 d . . .
C51 C 0.3394(3) 0.1324(6) 0.8451(2) 0.0376(16) Uani 1 1 d . . .
H51A H 0.3488 0.0563 0.8587 0.056 Uiso 1 1 calc R . .
H51B H 0.3155 0.1689 0.8606 0.056 Uiso 1 1 calc R . .
H51C H 0.3704 0.1796 0.8497 0.056 Uiso 1 1 calc R . .
C52 C 0.2604(2) -0.0939(5) 0.6388(2) 0.0275(13) Uani 1 1 d . . .
C53 C 0.3518(3) -0.0995(5) 0.6124(2) 0.0296(13) Uani 1 1 d . . .
C54 C 0.2995(2) 0.0841(5) 0.6129(2) 0.0245(12) Uani 1 1 d . . .
C55 C 0.3091(2) 0.3528(5) 0.64425(19) 0.0244(12) Uani 1 1 d . . .
C56 C 0.2731(2) 0.3890(5) 0.6676(2) 0.0268(13) Uani 1 1 d . . .
H56 H 0.2391 0.4074 0.6504 0.032 Uiso 1 1 calc R . .
C57 C 0.2868(3) 0.3981(5) 0.7158(2) 0.0301(14) Uani 1 1 d . . .
H57 H 0.2621 0.4214 0.7315 0.036 Uiso 1 1 calc R . .
C58 C 0.3367(3) 0.3735(5) 0.7412(2) 0.0332(15) Uani 1 1 d . . .
H58 H 0.3461 0.3811 0.7743 0.040 Uiso 1 1 calc R . .
C59 C 0.3726(3) 0.3381(5) 0.7186(2) 0.0312(14) Uani 1 1 d . . .
H59 H 0.4066 0.3204 0.7360 0.037 Uiso 1 1 calc R . .
C60 C 0.3589(2) 0.3283(5) 0.66997(19) 0.0246(12) Uani 1 1 d . . .
H60 H 0.3838 0.3048 0.6544 0.029 Uiso 1 1 calc R . .
C61 C 0.3463(2) 0.3769(5) 0.5618(2) 0.0249(12) Uani 1 1 d . . .
C62 C 0.3761(3) 0.4723(6) 0.5812(2) 0.0367(16) Uani 1 1 d . . .
H62 H 0.3677 0.5144 0.6056 0.044 Uiso 1 1 calc R . .
C63 C 0.4176(3) 0.5055(7) 0.5650(3) 0.050(2) Uani 1 1 d . . .
H63 H 0.4363 0.5726 0.5772 0.060 Uiso 1 1 calc R . .
C64 C 0.4318(3) 0.4426(7) 0.5317(3) 0.050(2) Uani 1 1 d . . .
H64 H 0.4612 0.4640 0.5217 0.060 Uiso 1 1 calc R . .
C65 C 0.4035(3) 0.3485(7) 0.5126(3) 0.051(2) Uani 1 1 d . . .
H65 H 0.4131 0.3056 0.4890 0.061 Uiso 1 1 calc R . .
C66 C 0.3611(3) 0.3158(6) 0.5275(2) 0.0360(15) Uani 1 1 d . . .
H66 H 0.3419 0.2504 0.5140 0.043 Uiso 1 1 calc R . .
C67 C 0.2403(2) 0.4373(5) 0.56093(19) 0.0255(13) Uani 1 1 d . . .
C68 C 0.1892(3) 0.4022(6) 0.5499(2) 0.0388(16) Uani 1 1 d . . .
H68 H 0.1813 0.3233 0.5518 0.047 Uiso 1 1 calc R . .
C69 C 0.1499(3) 0.4809(8) 0.5362(3) 0.054(2) Uani 1 1 d . . .
H69 H 0.1152 0.4560 0.5295 0.064 Uiso 1 1 calc R . .
C70 C 0.1605(4) 0.5944(7) 0.5323(2) 0.052(2) Uani 1 1 d . . .
H70 H 0.1333 0.6477 0.5220 0.063 Uiso 1 1 calc R . .
C71 C 0.2110(4) 0.6317(6) 0.5432(2) 0.047(2) Uani 1 1 d . . .
H71 H 0.2185 0.7107 0.5411 0.057 Uiso 1 1 calc R . .
C72 C 0.2505(3) 0.5532(5) 0.5573(2) 0.0328(15) Uani 1 1 d . . .
H72 H 0.2851 0.5789 0.5645 0.039 Uiso 1 1 calc R . .
C73A C 0.5490(5) 0.7364(12) 0.6085(5) 0.0564(13) Uani 0.64 1 d PD A 1
H73A H 0.5827 0.7724 0.6205 0.085 Uiso 0.64 1 calc PR A 1
H73B H 0.5379 0.7456 0.5745 0.085 Uiso 0.64 1 calc PR A 1
H73C H 0.5514 0.6546 0.6163 0.085 Uiso 0.64 1 calc PR A 1
C74A C 0.5106(5) 0.7926(13) 0.6302(5) 0.0564(13) Uani 0.64 1 d PD A 1
H74A H 0.5100 0.8764 0.6249 0.068 Uiso 0.64 1 calc PR A 1
H74B H 0.4757 0.7620 0.6161 0.068 Uiso 0.64 1 calc PR A 1
O5A O 0.5255(6) 0.7688(17) 0.6790(4) 0.0564(13) Uani 0.64 1 d PD A 1
C75A C 0.4914(5) 0.8191(15) 0.7028(4) 0.0564(13) Uani 0.64 1 d PD A 1
H75A H 0.4576 0.7806 0.6930 0.068 Uiso 0.64 1 calc PR A 1
H75B H 0.4864 0.9011 0.6942 0.068 Uiso 0.64 1 calc PR A 1
C76A C 0.5124(6) 0.8084(15) 0.7549(4) 0.0564(13) Uani 0.64 1 d PD A 1
H76A H 0.5180 0.7274 0.7634 0.085 Uiso 0.64 1 calc PR A 1
H76B H 0.4879 0.8412 0.7706 0.085 Uiso 0.64 1 calc PR A 1
H76C H 0.5451 0.8498 0.7647 0.085 Uiso 0.64 1 calc PR A 1
C73B C 0.5712(8) 0.703(2) 0.6175(9) 0.0564(13) Uani 0.36 1 d PD B 2
H73D H 0.5970 0.7522 0.6091 0.085 Uiso 0.36 1 d PR B 2
H73E H 0.5566 0.6506 0.5917 0.085 Uiso 0.36 1 d PR B 2
H73F H 0.5873 0.6594 0.6457 0.085 Uiso 0.36 1 d PR B 2
C74B C 0.5284(9) 0.776(2) 0.6264(8) 0.0564(13) Uani 0.36 1 d PD B 2
H74C H 0.5326 0.8569 0.6184 0.068 Uiso 0.36 1 calc PR B 2
H74D H 0.4946 0.7482 0.6076 0.068 Uiso 0.36 1 calc PR B 2
O5B O 0.5322(11) 0.764(3) 0.6750(8) 0.0564(13) Uani 0.36 1 d PD B 2
C75B C 0.4936(10) 0.828(3) 0.6887(8) 0.0564(13) Uani 0.36 1 d PD B 2
H75C H 0.4592 0.7984 0.6723 0.068 Uiso 0.36 1 calc PR B 2
H75D H 0.4956 0.9094 0.6803 0.068 Uiso 0.36 1 calc PR B 2
C76B C 0.5022(11) 0.816(3) 0.7408(7) 0.0564(13) Uani 0.36 1 d PD B 2
H76D H 0.4975 0.7352 0.7483 0.085 Uiso 0.36 1 d PR B 2
H76E H 0.4774 0.8633 0.7511 0.085 Uiso 0.36 1 d PR B 2
H76F H 0.5371 0.8399 0.7567 0.085 Uiso 0.36 1 d PR B 2
C77 C 0.0891(5) 0.1248(14) 0.5329(5) 0.0876(18) Uani 0.80 1 d P . .
H77A H 0.0905 0.1803 0.5580 0.131 Uiso 0.80 1 d PR . .
H77B H 0.1222 0.0853 0.5382 0.131 Uiso 0.80 1 d PR . .
H77C H 0.0620 0.0686 0.5325 0.131 Uiso 0.80 1 d PR . .
C78 C 0.0739(6) 0.1888(14) 0.4875(5) 0.0876(18) Uani 0.80 1 d P . .
H78A H 0.1044 0.2280 0.4822 0.105 Uiso 0.80 1 calc PR . .
H78B H 0.0614 0.1337 0.4616 0.105 Uiso 0.80 1 calc PR . .
O6 O 0.0370(4) 0.2670(9) 0.4870(3) 0.0876(18) Uani 0.80 1 d P . .
C79 C 0.0171(6) 0.3239(14) 0.4435(5) 0.0876(18) Uani 0.80 1 d P . .
H79A H 0.0035 0.2657 0.4192 0.105 Uiso 0.80 1 calc PR . .
H79B H 0.0456 0.3642 0.4349 0.105 Uiso 0.80 1 calc PR . .
C80 C -0.0242(5) 0.4080(14) 0.4437(5) 0.0876(18) Uani 0.80 1 d P . .
H80A H -0.0261 0.4611 0.4177 0.131 Uiso 0.80 1 d PR . .
H80B H -0.0166 0.4508 0.4731 0.131 Uiso 0.80 1 d PR . .
H80C H -0.0571 0.3682 0.4392 0.131 Uiso 0.80 1 d PR . .
C81A C 0.3534(5) 0.0812(11) 0.4388(4) 0.0586(16) Uani 0.40 1 d PD C 3
H81A H 0.3766 0.1290 0.4263 0.088 Uiso 0.40 1 d PR C 3
H81B H 0.3261 0.1291 0.4452 0.088 Uiso 0.40 1 d PR C 3
H81C H 0.3380 0.0222 0.4159 0.088 Uiso 0.40 1 d PR C 3
C82A C 0.3831(7) 0.024(2) 0.4829(6) 0.0586(16) Uani 0.40 1 d PD C 3
H82A H 0.4042 0.0804 0.5044 0.070 Uiso 0.40 1 calc PR C 3
H82B H 0.3593 -0.0130 0.4990 0.070 Uiso 0.40 1 calc PR C 3
O7A O 0.4153(5) -0.0611(12) 0.4700(5) 0.0586(16) Uani 0.40 1 d PD C 3
C83A C 0.4482(8) -0.1188(17) 0.5092(6) 0.0586(16) Uani 0.40 1 d PD C 3
H83A H 0.4280 -0.1505 0.5297 0.070 Uiso 0.40 1 calc PR C 3
H83B H 0.4741 -0.0651 0.5276 0.070 Uiso 0.40 1 calc PR C 3
C84A C 0.4739(8) -0.2134(18) 0.4892(7) 0.0586(16) Uani 0.40 1 d PD C 3
H84A H 0.4475 -0.2565 0.4666 0.088 Uiso 0.40 1 d PR C 3
H84B H 0.4918 -0.2647 0.5144 0.088 Uiso 0.40 1 d PR C 3
H84C H 0.4985 -0.1813 0.4736 0.088 Uiso 0.40 1 d PR C 3
C81B C 0.3534(5) 0.0812(11) 0.4388(4) 0.0586(16) Uani 0.30 1 d PD D 4
H81D H 0.3629 0.0902 0.4100 0.088 Uiso 0.30 1 d PR D 4
H81E H 0.3476 0.1688 0.4485 0.088 Uiso 0.30 1 d PR D 4
H81F H 0.3195 0.0484 0.4342 0.088 Uiso 0.30 1 d PR D 4
C82B C 0.3926(6) 0.026(3) 0.4781(8) 0.0586(16) Uani 0.30 1 d PD D 4
H82C H 0.3886 0.0512 0.5088 0.070 Uiso 0.30 1 calc PR D 4
H82D H 0.3897 -0.0590 0.4763 0.070 Uiso 0.30 1 calc PR D 4
O7B O 0.4408(6) 0.0626(17) 0.4714(6) 0.0586(16) Uani 0.30 1 d PD . 4
C83B C 0.4818(7) 0.015(2) 0.5072(8) 0.0586(16) Uani 0.30 1 d PD . 4
H83C H 0.4756(18) -0.012(3) 0.4748(15) 0.070 Uiso 0.30 1 d PD E 4
H83D H 0.474(2) 0.097(3) 0.5072(15) 0.070 Uiso 0.30 1 d PD F 4
C84B C 0.5314(8) 0.057(2) 0.4990(9) 0.0586(16) Uani 0.30 1 d PD . 4
H84D H 0.564(3) 0.023(6) 0.521(2) 0.088 Uiso 0.30 1 d PD G 4
H84E H 0.537(4) 0.143(3) 0.502(3) 0.088 Uiso 0.30 1 d PD H 4
H84F H 0.536(3) 0.040(9) 0.4665(15) 0.088 Uiso 0.30 1 d PD I 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pt1 C18 1.934(6) . ?
Pt1 P1 2.2402(14) . ?
Pt1 Br1 2.5095(6) . ?
Pt1 Br2 2.5708(6) . ?
Pt2 C54 1.926(6) . ?
Pt2 P2 2.2356(14) . ?
Pt2 Br2 2.5031(6) . ?
Pt2 Br1 2.5687(6) . ?
Mo1 C18 1.810(6) . ?
Mo1 C17 1.987(6) . ?
Mo1 C16 2.003(7) . ?
Mo1 N3 2.227(5) . ?
Mo1 N5 2.230(5) . ?
Mo1 N1 2.328(5) . ?
Mo2 C54 1.817(6) . ?
Mo2 C52 1.981(6) . ?
Mo2 C53 1.987(6) . ?
Mo2 N9 2.235(5) . ?
Mo2 N11 2.238(5) . ?
Mo2 N7 2.330(5) . ?
P1 C31 1.816(6) . ?
P1 C25 1.816(6) . ?
P1 C19 1.827(6) . ?
P2 C55 1.812(6) . ?
P2 C67 1.823(6) . ?
P2 C61 1.826(6) . ?
O1 C16 1.140(8) . ?
O2 C17 1.155(7) . ?
O3 C52 1.158(7) . ?
O4 C53 1.159(7) . ?
B1 N6 1.536(8) . ?
B1 N2 1.547(8) . ?
B1 N4 1.550(8) . ?
B1 H1 1.0000 . ?
B2 N12 1.540(8) . ?
B2 N8 1.546(8) . ?
B2 N10 1.550(8) . ?
B2 H2 1.0000 . ?
N1 C2 1.345(7) . ?
N1 N2 1.386(6) . ?
N2 C4 1.366(7) . ?
N3 C7 1.330(8) . ?
N3 N4 1.385(6) . ?
N4 C9 1.348(8) . ?
N5 C12 1.343(7) . ?
N5 N6 1.378(6) . ?
N6 C14 1.359(7) . ?
N7 C38 1.342(7) . ?
N7 N8 1.377(6) . ?
N8 C40 1.348(7) . ?
N9 C43 1.343(7) . ?
N9 N10 1.363(6) . ?
N10 C45 1.356(7) . ?
N11 C48 1.335(7) . ?
N11 N12 1.374(6) . ?
N12 C50 1.345(7) . ?
C1 C2 1.503(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.400(8) . ?
C3 C4 1.368(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.494(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.501(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.400(8) . ?
C8 C9 1.380(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.490(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.395(9) . ?
C13 C14 1.383(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.487(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C20 1.382(8) . ?
C19 C24 1.389(9) . ?
C20 C21 1.389(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.391(8) . ?
C25 C26 1.399(9) . ?
C26 C27 1.372(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.378(9) . ?
C31 C32 1.401(9) . ?
C32 C33 1.389(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.499(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.387(8) . ?
C39 C40 1.386(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.498(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.492(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.403(8) . ?
C44 C45 1.375(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.495(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.492(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.397(8) . ?
C49 C50 1.372(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.502(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55 C60 1.390(8) . ?
C55 C56 1.398(8) . ?
C56 C57 1.382(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.384(9) . ?
C61 C62 1.407(9) . ?
C62 C63 1.381(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.364(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.391(9) . ?
C67 C68 1.391(9) . ?
C68 C69 1.381(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.366(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73A C74A 1.508(10) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A O5A 1.423(7) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
O5A C75A 1.423(7) . ?
C75A C76A 1.508(10) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C73B C74B 1.508(10) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B O5B 1.423(7) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
O5B C75B 1.423(7) . ?
C75B C76B 1.508(10) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 C78 1.500(19) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 O6 1.348(15) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O6 C79 1.424(16) . ?
C79 C80 1.485(18) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81A C82A 1.504(14) . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C81A H81D 0.9599 . ?
C82A O7A 1.433(15) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
O7A C83A 1.433(15) . ?
C83A C84A 1.504(14) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9801 . ?
C82B O7B 1.433(15) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
O7B C83B 1.433(15) . ?
C83B C84B 1.504(14) . ?
C83B H83C 0.98(2) . ?
C83B H83D 0.98(2) . ?
C84B H84D 1.02(4) . ?
C84B H84E 1.02(4) . ?
C84B H84F 1.02(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
C18 Pt1 P1 92.27(16) . . ?
C18 Pt1 Br1 89.27(16) . . ?
P1 Pt1 Br1 177.34(4) . . ?
C18 Pt1 Br2 173.03(16) . . ?
P1 Pt1 Br2 94.36(4) . . ?
Br1 Pt1 Br2 84.025(19) . . ?
C54 Pt2 P2 92.79(17) . . ?
C54 Pt2 Br2 89.49(17) . . ?
P2 Pt2 Br2 177.69(4) . . ?
C54 Pt2 Br1 172.85(17) . . ?
P2 Pt2 Br1 93.51(4) . . ?
Br2 Pt2 Br1 84.197(19) . . ?
C18 Mo1 C17 84.8(2) . . ?
C18 Mo1 C16 83.6(2) . . ?
C17 Mo1 C16 86.0(3) . . ?
C18 Mo1 N3 102.7(2) . . ?
C17 Mo1 N3 96.5(2) . . ?
C16 Mo1 N3 173.4(2) . . ?
C18 Mo1 N5 102.2(2) . . ?
C17 Mo1 N5 172.9(2) . . ?
C16 Mo1 N5 93.1(2) . . ?
N3 Mo1 N5 83.69(17) . . ?
C18 Mo1 N1 175.3(2) . . ?
C17 Mo1 N1 90.7(2) . . ?
C16 Mo1 N1 94.7(2) . . ?
N3 Mo1 N1 79.13(17) . . ?
N5 Mo1 N1 82.29(16) . . ?
C54 Mo2 C52 83.7(2) . . ?
C54 Mo2 C53 84.8(2) . . ?
C52 Mo2 C53 88.8(3) . . ?
C54 Mo2 N9 104.6(2) . . ?
C52 Mo2 N9 171.1(2) . . ?
C53 Mo2 N9 95.0(2) . . ?
C54 Mo2 N11 101.3(2) . . ?
C52 Mo2 N11 92.3(2) . . ?
C53 Mo2 N11 173.9(2) . . ?
N9 Mo2 N11 83.02(17) . . ?
C54 Mo2 N7 174.7(2) . . ?
C52 Mo2 N7 92.5(2) . . ?
C53 Mo2 N7 91.4(2) . . ?
N9 Mo2 N7 79.39(17) . . ?
N11 Mo2 N7 82.50(17) . . ?
Pt1 Br1 Pt2 95.47(2) . . ?
Pt2 Br2 Pt1 95.57(2) . . ?
C31 P1 C25 106.5(3) . . ?
C31 P1 C19 102.1(3) . . ?
C25 P1 C19 105.4(3) . . ?
C31 P1 Pt1 112.6(2) . . ?
C25 P1 Pt1 110.7(2) . . ?
C19 P1 Pt1 118.5(2) . . ?
C55 P2 C67 103.4(3) . . ?
C55 P2 C61 105.1(3) . . ?
C67 P2 C61 107.3(3) . . ?
C55 P2 Pt2 118.17(19) . . ?
C67 P2 Pt2 112.0(2) . . ?
C61 P2 Pt2 110.1(2) . . ?
N6 B1 N2 108.8(5) . . ?
N6 B1 N4 110.3(5) . . ?
N2 B1 N4 108.9(5) . . ?
N6 B1 H1 109.6 . . ?
N2 B1 H1 109.6 . . ?
N4 B1 H1 109.6 . . ?
N12 B2 N8 109.6(5) . . ?
N12 B2 N10 109.4(5) . . ?
N8 B2 N10 108.9(5) . . ?
N12 B2 H2 109.6 . . ?
N8 B2 H2 109.6 . . ?
N10 B2 H2 109.6 . . ?
C2 N1 N2 105.9(5) . . ?
C2 N1 Mo1 134.8(4) . . ?
N2 N1 Mo1 119.1(3) . . ?
C4 N2 N1 109.7(5) . . ?
C4 N2 B1 130.7(5) . . ?
N1 N2 B1 119.5(4) . . ?
C7 N3 N4 106.9(5) . . ?
C7 N3 Mo1 132.7(4) . . ?
N4 N3 Mo1 120.3(4) . . ?
C9 N4 N3 109.3(5) . . ?
C9 N4 B1 129.9(5) . . ?
N3 N4 B1 120.8(5) . . ?
C12 N5 N6 106.5(5) . . ?
C12 N5 Mo1 132.1(4) . . ?
N6 N5 Mo1 121.3(3) . . ?
C14 N6 N5 110.0(5) . . ?
C14 N6 B1 129.8(5) . . ?
N5 N6 B1 120.1(4) . . ?
C38 N7 N8 106.1(5) . . ?
C38 N7 Mo2 134.6(4) . . ?
N8 N7 Mo2 119.2(3) . . ?
C40 N8 N7 110.7(5) . . ?
C40 N8 B2 129.8(5) . . ?
N7 N8 B2 119.5(4) . . ?
C43 N9 N10 107.4(5) . . ?
C43 N9 Mo2 132.1(4) . . ?
N10 N9 Mo2 120.4(4) . . ?
C45 N10 N9 109.5(5) . . ?
C45 N10 B2 129.3(5) . . ?
N9 N10 B2 121.2(5) . . ?
C48 N11 N12 106.6(4) . . ?
C48 N11 Mo2 132.7(4) . . ?
N12 N11 Mo2 120.7(3) . . ?
C50 N12 N11 109.6(5) . . ?
C50 N12 B2 129.9(5) . . ?
N11 N12 B2 120.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.1(5) . . ?
N1 C2 C1 121.6(5) . . ?
C3 C2 C1 128.2(5) . . ?
C4 C3 C2 106.4(5) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
N2 C4 C3 107.7(5) . . ?
N2 C4 C5 122.3(6) . . ?
C3 C4 C5 130.0(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.9(5) . . ?
N3 C7 C6 122.4(5) . . ?
C8 C7 C6 127.7(6) . . ?
C9 C8 C7 105.8(5) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N4 C9 C8 108.1(5) . . ?
N4 C9 C10 123.7(6) . . ?
C8 C9 C10 128.1(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.9(5) . . ?
N5 C12 C11 122.2(5) . . ?
C13 C12 C11 127.8(6) . . ?
C14 C13 C12 106.3(5) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
N6 C14 C13 107.3(5) . . ?
N6 C14 C15 122.5(6) . . ?
C13 C14 C15 130.1(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 Mo1 177.1(5) . . ?
O2 C17 Mo1 178.7(6) . . ?
Mo1 C18 Pt1 167.3(3) . . ?
C20 C19 C24 119.7(5) . . ?
C20 C19 P1 120.4(5) . . ?
C24 C19 P1 119.8(4) . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 118.5(6) . . ?
C30 C25 P1 119.6(5) . . ?
C26 C25 P1 121.9(5) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.1(7) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.9(6) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C36 C31 C32 118.7(6) . . ?
C36 C31 P1 120.4(5) . . ?
C32 C31 P1 120.6(5) . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.3(7) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 121.2(7) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C38 C39 109.8(5) . . ?
N7 C38 C37 121.2(5) . . ?
C39 C38 C37 129.0(5) . . ?
C40 C39 C38 106.7(5) . . ?
C40 C39 H39 126.6 . . ?
C38 C39 H39 126.6 . . ?
N8 C40 C39 106.7(5) . . ?
N8 C40 C41 123.6(6) . . ?
C39 C40 C41 129.7(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 C44 109.0(5) . . ?
N9 C43 C42 122.0(6) . . ?
C44 C43 C42 128.9(6) . . ?
C45 C44 C43 106.0(5) . . ?
C45 C44 H44 127.0 . . ?
C43 C44 H44 127.0 . . ?
N10 C45 C44 108.0(5) . . ?
N10 C45 C46 123.6(6) . . ?
C44 C45 C46 128.3(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N11 C48 C49 109.9(5) . . ?
N11 C48 C47 122.1(5) . . ?
C49 C48 C47 127.9(6) . . ?
C50 C49 C48 105.6(5) . . ?
C50 C49 H49 127.2 . . ?
C48 C49 H49 127.2 . . ?
N12 C50 C49 108.3(5) . . ?
N12 C50 C51 122.8(5) . . ?
C49 C50 C51 128.9(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O3 C52 Mo2 178.9(6) . . ?
O4 C53 Mo2 177.4(6) . . ?
Mo2 C54 Pt2 166.7(3) . . ?
C60 C55 C56 119.1(5) . . ?
C60 C55 P2 120.1(5) . . ?
C56 C55 P2 120.7(5) . . ?
C57 C56 C55 120.1(6) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 120.4(6) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 120.0(6) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 119.9(6) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 120.4(6) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C66 C61 C62 117.6(6) . . ?
C66 C61 P2 120.3(5) . . ?
C62 C61 P2 122.0(5) . . ?
C63 C62 C61 120.6(7) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 120.4(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.0(7) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.3(8) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 121.0(7) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C72 C67 C68 118.2(6) . . ?
C72 C67 P2 122.7(5) . . ?
C68 C67 P2 119.0(5) . . ?
C69 C68 C67 120.7(7) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C70 C69 C68 120.5(8) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 120.0(7) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 119.7(7) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C67 120.9(7) . . ?
C71 C72 H72 119.6 . . ?
C67 C72 H72 119.6 . . ?
O5A C74A C73A 107.8(10) . . ?
O5A C74A H74A 110.1 . . ?
C73A C74A H74A 110.1 . . ?
O5A C74A H74B 110.1 . . ?
C73A C74A H74B 110.1 . . ?
H74A C74A H74B 108.5 . . ?
C75A O5A C74A 112.0(9) . . ?
O5A C75A C76A 110.8(10) . . ?
O5A C75A H75A 109.5 . . ?
C76A C75A H75A 109.5 . . ?
O5A C75A H75B 109.5 . . ?
C76A C75A H75B 109.5 . . ?
H75A C75A H75B 108.1 . . ?
C74B C73B H73D 110.2 . . ?
C74B C73B H73E 108.7 . . ?
H73D C73B H73E 109.5 . . ?
C74B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
O5B C74B C73B 105.4(15) . . ?
O5B C74B H74C 110.7 . . ?
C73B C74B H74C 110.7 . . ?
O5B C74B H74D 110.7 . . ?
C73B C74B H74D 110.7 . . ?
H74C C74B H74D 108.8 . . ?
C75B O5B C74B 111.9(15) . . ?
O5B C75B C76B 108.4(15) . . ?
O5B C75B H75C 110.0 . . ?
C76B C75B H75C 110.0 . . ?
O5B C75B H75D 110.0 . . ?
C76B C75B H75D 110.0 . . ?
H75C C75B H75D 108.4 . . ?
C75B C76B H76D 109.2 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.7 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C78 C77 H77A 107.4 . . ?
C78 C77 H77B 113.8 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 107.1 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O6 C78 C77 112.0(11) . . ?
O6 C78 H78A 109.2 . . ?
C77 C78 H78A 109.2 . . ?
O6 C78 H78B 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C78 O6 C79 115.3(10) . . ?
O6 C79 C80 114.3(11) . . ?
O6 C79 H79A 108.7 . . ?
C80 C79 H79A 108.7 . . ?
O6 C79 H79B 108.7 . . ?
C80 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 107.5 . . ?
C79 C80 H80B 110.9 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.9 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82A C81A H81A 109.6 . . ?
C82A C81A H81B 110.1 . . ?
H81A C81A H81B 109.5 . . ?
C82A C81A H81C 108.7 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
O7A C82A C81A 107.4(14) . . ?
O7A C82A H82A 110.2 . . ?
C81A C82A H82A 110.2 . . ?
O7A C82A H82B 110.2 . . ?
C81A C82A H82B 110.2 . . ?
H82A C82A H82B 108.5 . . ?
C82A O7A C83A 113.4(13) . . ?
O7A C83A C84A 106.1(14) . . ?
O7A C83A H83A 110.5 . . ?
C84A C83A H83A 110.5 . . ?
O7A C83A H83B 110.5 . . ?
C84A C83A H83B 110.5 . . ?
H83A C83A H83B 108.7 . . ?
C83A C84A H84A 108.7 . . ?
C83A C84A H84B 109.6 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 110.1 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
O7B C82B H82C 111.0 . . ?
O7B C82B H82D 111.0 . . ?
H82C C82B H82D 109.0 . . ?
C83B O7B C82B 109.3(15) . . ?
C82B O7B H83C 117(3) . . ?
C82B O7B H83D 117(3) . . ?
H83C O7B H83D 78(2) . . ?
O7B C83B C84B 107.4(16) . . ?
O7B C83B H83C 60(2) . . ?
C84B C83B H83C 83(3) . . ?
O7B C83B H83D 60(2) . . ?
C84B C83B H83D 83(3) . . ?
H83C C83B H83D 109(4) . . ?
C83B C84B H84D 115(5) . . ?
C83B C84B H84E 115(5) . . ?
H84D C84B H84E 103(6) . . ?
C83B C84B H84F 115(5) . . ?
H84D C84B H84F 103(6) . . ?
H84E C84B H84F 103(6) . . ?

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
C18 Pt1 Br1 Pt2 -175.45(17) . . . . ?
Br2 Pt1 Br1 Pt2 6.43(3) . . . . ?
P2 Pt2 Br1 Pt1 173.15(4) . . . . ?
Br2 Pt2 Br1 Pt1 -6.61(3) . . . . ?
C54 Pt2 Br2 Pt1 -170.19(18) . . . . ?
Br1 Pt2 Br2 Pt1 6.45(3) . . . . ?
P1 Pt1 Br2 Pt2 175.52(4) . . . . ?
Br1 Pt1 Br2 Pt2 -6.61(3) . . . . ?
C18 Pt1 P1 C31 139.8(3) . . . . ?
Br2 Pt1 P1 C31 -42.3(2) . . . . ?
C18 Pt1 P1 C25 -101.1(3) . . . . ?
Br2 Pt1 P1 C25 76.8(2) . . . . ?
C18 Pt1 P1 C19 20.9(3) . . . . ?
Br2 Pt1 P1 C19 -161.3(2) . . . . ?
C54 Pt2 P2 C55 -20.4(3) . . . . ?
Br1 Pt2 P2 C55 163.0(2) . . . . ?
C54 Pt2 P2 C67 -140.4(3) . . . . ?
Br1 Pt2 P2 C67 43.0(2) . . . . ?
C54 Pt2 P2 C61 100.3(3) . . . . ?
Br1 Pt2 P2 C61 -76.27(19) . . . . ?
C17 Mo1 N1 C2 39.8(6) . . . . ?
C16 Mo1 N1 C2 -46.3(6) . . . . ?
N3 Mo1 N1 C2 136.2(6) . . . . ?
N5 Mo1 N1 C2 -138.8(6) . . . . ?
C17 Mo1 N1 N2 -145.3(4) . . . . ?
C16 Mo1 N1 N2 128.6(4) . . . . ?
N3 Mo1 N1 N2 -48.8(4) . . . . ?
N5 Mo1 N1 N2 36.2(4) . . . . ?
C2 N1 N2 C4 0.8(6) . . . . ?
Mo1 N1 N2 C4 -175.5(4) . . . . ?
C2 N1 N2 B1 -176.1(5) . . . . ?
Mo1 N1 N2 B1 7.6(6) . . . . ?
N6 B1 N2 C4 118.5(6) . . . . ?
N4 B1 N2 C4 -121.3(6) . . . . ?
N6 B1 N2 N1 -65.3(6) . . . . ?
N4 B1 N2 N1 54.9(6) . . . . ?
C18 Mo1 N3 C7 39.0(6) . . . . ?
C17 Mo1 N3 C7 -47.1(6) . . . . ?
N5 Mo1 N3 C7 140.1(5) . . . . ?
N1 Mo1 N3 C7 -136.5(5) . . . . ?
C18 Mo1 N3 N4 -138.6(4) . . . . ?
C17 Mo1 N3 N4 135.4(4) . . . . ?
N5 Mo1 N3 N4 -37.4(4) . . . . ?
N1 Mo1 N3 N4 45.9(4) . . . . ?
C7 N3 N4 C9 -0.5(6) . . . . ?
Mo1 N3 N4 C9 177.6(4) . . . . ?
C7 N3 N4 B1 178.8(5) . . . . ?
Mo1 N3 N4 B1 -3.0(6) . . . . ?
N6 B1 N4 C9 -121.1(6) . . . . ?
N2 B1 N4 C9 119.6(6) . . . . ?
N6 B1 N4 N3 59.6(6) . . . . ?
N2 B1 N4 N3 -59.7(6) . . . . ?
C18 Mo1 N5 C12 -43.3(6) . . . . ?
C16 Mo1 N5 C12 40.8(5) . . . . ?
N3 Mo1 N5 C12 -145.0(5) . . . . ?
N1 Mo1 N5 C12 135.2(5) . . . . ?
C18 Mo1 N5 N6 141.0(4) . . . . ?
C16 Mo1 N5 N6 -134.9(4) . . . . ?
N3 Mo1 N5 N6 39.3(4) . . . . ?
N1 Mo1 N5 N6 -40.6(4) . . . . ?
C12 N5 N6 C14 -0.5(6) . . . . ?
Mo1 N5 N6 C14 176.2(4) . . . . ?
C12 N5 N6 B1 -176.3(5) . . . . ?
Mo1 N5 N6 B1 0.4(7) . . . . ?
N2 B1 N6 C14 -113.1(6) . . . . ?
N4 B1 N6 C14 127.5(6) . . . . ?
N2 B1 N6 N5 61.7(6) . . . . ?
N4 B1 N6 N5 -57.7(7) . . . . ?
C52 Mo2 N7 C38 47.3(6) . . . . ?
C53 Mo2 N7 C38 -41.6(6) . . . . ?
N9 Mo2 N7 C38 -136.4(6) . . . . ?
N11 Mo2 N7 C38 139.3(6) . . . . ?
C52 Mo2 N7 N8 -128.4(4) . . . . ?
C53 Mo2 N7 N8 142.8(4) . . . . ?
N9 Mo2 N7 N8 47.9(4) . . . . ?
N11 Mo2 N7 N8 -36.3(4) . . . . ?
C38 N7 N8 C40 -0.7(6) . . . . ?
Mo2 N7 N8 C40 176.1(4) . . . . ?
C38 N7 N8 B2 176.0(5) . . . . ?
Mo2 N7 N8 B2 -7.2(6) . . . . ?
N12 B2 N8 C40 -119.5(6) . . . . ?
N10 B2 N8 C40 120.9(6) . . . . ?
N12 B2 N8 N7 64.6(6) . . . . ?
N10 B2 N8 N7 -55.0(6) . . . . ?
C54 Mo2 N9 C43 -41.9(6) . . . . ?
C53 Mo2 N9 C43 44.0(5) . . . . ?
N11 Mo2 N9 C43 -141.8(5) . . . . ?
N7 Mo2 N9 C43 134.5(5) . . . . ?
C54 Mo2 N9 N10 139.3(4) . . . . ?
C53 Mo2 N9 N10 -134.8(4) . . . . ?
N11 Mo2 N9 N10 39.4(4) . . . . ?
N7 Mo2 N9 N10 -44.2(4) . . . . ?
C43 N9 N10 C45 1.5(6) . . . . ?
Mo2 N9 N10 C45 -179.5(4) . . . . ?
C43 N9 N10 B2 -178.0(5) . . . . ?
Mo2 N9 N10 B2 1.0(7) . . . . ?
N12 B2 N10 C45 121.7(6) . . . . ?
N8 B2 N10 C45 -118.5(6) . . . . ?
N12 B2 N10 N9 -58.9(7) . . . . ?
N8 B2 N10 N9 60.9(7) . . . . ?
C54 Mo2 N11 C48 38.3(6) . . . . ?
C52 Mo2 N11 C48 -45.7(5) . . . . ?
N9 Mo2 N11 C48 141.9(5) . . . . ?
N7 Mo2 N11 C48 -138.0(5) . . . . ?
C54 Mo2 N11 N12 -142.8(4) . . . . ?
C52 Mo2 N11 N12 133.2(4) . . . . ?
N9 Mo2 N11 N12 -39.2(4) . . . . ?
N7 Mo2 N11 N12 40.9(4) . . . . ?
C48 N11 N12 C50 0.4(6) . . . . ?
Mo2 N11 N12 C50 -178.8(4) . . . . ?
C48 N11 N12 B2 177.5(5) . . . . ?
Mo2 N11 N12 B2 -1.7(7) . . . . ?
N8 B2 N12 C50 116.0(6) . . . . ?
N10 B2 N12 C50 -124.6(6) . . . . ?
N8 B2 N12 N11 -60.5(7) . . . . ?
N10 B2 N12 N11 58.9(6) . . . . ?
N2 N1 C2 C3 -0.4(7) . . . . ?
Mo1 N1 C2 C3 175.1(4) . . . . ?
N2 N1 C2 C1 177.5(5) . . . . ?
Mo1 N1 C2 C1 -7.1(9) . . . . ?
N1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
N1 N2 C4 C3 -1.0(7) . . . . ?
B1 N2 C4 C3 175.5(6) . . . . ?
N1 N2 C4 C5 177.3(5) . . . . ?
B1 N2 C4 C5 -6.2(10) . . . . ?
C2 C3 C4 N2 0.7(7) . . . . ?
C2 C3 C4 C5 -177.4(6) . . . . ?
N4 N3 C7 C8 0.4(6) . . . . ?
Mo1 N3 C7 C8 -177.4(4) . . . . ?
N4 N3 C7 C6 -178.8(5) . . . . ?
Mo1 N3 C7 C6 3.4(9) . . . . ?
N3 C7 C8 C9 -0.1(7) . . . . ?
C6 C7 C8 C9 179.0(6) . . . . ?
N3 N4 C9 C8 0.5(6) . . . . ?
B1 N4 C9 C8 -178.8(5) . . . . ?
N3 N4 C9 C10 180.0(5) . . . . ?
B1 N4 C9 C10 0.7(9) . . . . ?
C7 C8 C9 N4 -0.3(7) . . . . ?
C7 C8 C9 C10 -179.7(6) . . . . ?
N6 N5 C12 C13 0.7(6) . . . . ?
Mo1 N5 C12 C13 -175.5(4) . . . . ?
N6 N5 C12 C11 177.9(5) . . . . ?
Mo1 N5 C12 C11 1.7(9) . . . . ?
N5 C12 C13 C14 -0.7(7) . . . . ?
C11 C12 C13 C14 -177.6(6) . . . . ?
N5 N6 C14 C13 0.1(7) . . . . ?
B1 N6 C14 C13 175.3(6) . . . . ?
N5 N6 C14 C15 -179.0(6) . . . . ?
B1 N6 C14 C15 -3.8(10) . . . . ?
C12 C13 C14 N6 0.3(7) . . . . ?
C12 C13 C14 C15 179.3(7) . . . . ?
C17 Mo1 C18 Pt1 -36.5(16) . . . . ?
C16 Mo1 C18 Pt1 50.1(16) . . . . ?
N3 Mo1 C18 Pt1 -131.9(15) . . . . ?
N5 Mo1 C18 Pt1 141.9(15) . . . . ?
P1 Pt1 C18 Mo1 173.4(16) . . . . ?
Br1 Pt1 C18 Mo1 -4.4(16) . . . . ?
C31 P1 C19 C20 152.3(5) . . . . ?
C25 P1 C19 C20 41.1(6) . . . . ?
Pt1 P1 C19 C20 -83.5(5) . . . . ?
C31 P1 C19 C24 -30.1(5) . . . . ?
C25 P1 C19 C24 -141.3(5) . . . . ?
Pt1 P1 C19 C24 94.2(5) . . . . ?
C24 C19 C20 C21 1.2(9) . . . . ?
P1 C19 C20 C21 178.9(5) . . . . ?
C19 C20 C21 C22 -1.0(9) . . . . ?
C20 C21 C22 C23 -0.2(9) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C22 C23 C24 C19 -1.0(9) . . . . ?
C20 C19 C24 C23 -0.2(9) . . . . ?
P1 C19 C24 C23 -177.9(5) . . . . ?
C31 P1 C25 C30 107.4(5) . . . . ?
C19 P1 C25 C30 -144.7(5) . . . . ?
Pt1 P1 C25 C30 -15.3(5) . . . . ?
C31 P1 C25 C26 -71.8(6) . . . . ?
C19 P1 C25 C26 36.2(6) . . . . ?
Pt1 P1 C25 C26 165.5(5) . . . . ?
C30 C25 C26 C27 -2.4(10) . . . . ?
P1 C25 C26 C27 176.7(6) . . . . ?
C25 C26 C27 C28 2.6(12) . . . . ?
C26 C27 C28 C29 -1.1(12) . . . . ?
C27 C28 C29 C30 -0.5(11) . . . . ?
C26 C25 C30 C29 0.8(9) . . . . ?
P1 C25 C30 C29 -178.4(5) . . . . ?
C28 C29 C30 C25 0.7(10) . . . . ?
C25 P1 C31 C36 -148.5(5) . . . . ?
C19 P1 C31 C36 101.2(5) . . . . ?
Pt1 P1 C31 C36 -26.9(6) . . . . ?
C25 P1 C31 C32 36.8(6) . . . . ?
C19 P1 C31 C32 -73.5(5) . . . . ?
Pt1 P1 C31 C32 158.4(4) . . . . ?
C36 C31 C32 C33 -1.4(9) . . . . ?
P1 C31 C32 C33 173.4(5) . . . . ?
C31 C32 C33 C34 1.2(9) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 -1.1(11) . . . . ?
C32 C31 C36 C35 0.5(10) . . . . ?
P1 C31 C36 C35 -174.4(5) . . . . ?
C34 C35 C36 C31 0.8(11) . . . . ?
N8 N7 C38 C39 0.3(7) . . . . ?
Mo2 N7 C38 C39 -175.8(4) . . . . ?
N8 N7 C38 C37 -178.5(5) . . . . ?
Mo2 N7 C38 C37 5.5(9) . . . . ?
N7 C38 C39 C40 0.1(7) . . . . ?
C37 C38 C39 C40 178.8(6) . . . . ?
N7 N8 C40 C39 0.7(7) . . . . ?
B2 N8 C40 C39 -175.4(6) . . . . ?
N7 N8 C40 C41 -177.7(6) . . . . ?
B2 N8 C40 C41 6.1(10) . . . . ?
C38 C39 C40 N8 -0.5(7) . . . . ?
C38 C39 C40 C41 177.8(7) . . . . ?
N10 N9 C43 C44 -1.4(6) . . . . ?
Mo2 N9 C43 C44 179.7(4) . . . . ?
N10 N9 C43 C42 177.5(5) . . . . ?
Mo2 N9 C43 C42 -1.3(9) . . . . ?
N9 C43 C44 C45 0.8(7) . . . . ?
C42 C43 C44 C45 -178.0(6) . . . . ?
N9 N10 C45 C44 -1.0(7) . . . . ?
B2 N10 C45 C44 178.4(5) . . . . ?
N9 N10 C45 C46 -179.4(6) . . . . ?
B2 N10 C45 C46 0.1(10) . . . . ?
C43 C44 C45 N10 0.1(7) . . . . ?
C43 C44 C45 C46 178.4(6) . . . . ?
N12 N11 C48 C49 0.0(6) . . . . ?
Mo2 N11 C48 C49 179.0(4) . . . . ?
N12 N11 C48 C47 -178.4(5) . . . . ?
Mo2 N11 C48 C47 0.6(9) . . . . ?
N11 C48 C49 C50 -0.3(7) . . . . ?
C47 C48 C49 C50 177.9(6) . . . . ?
N11 N12 C50 C49 -0.6(7) . . . . ?
B2 N12 C50 C49 -177.4(6) . . . . ?
N11 N12 C50 C51 178.6(5) . . . . ?
B2 N12 C50 C51 1.8(10) . . . . ?
C48 C49 C50 N12 0.6(7) . . . . ?
C48 C49 C50 C51 -178.5(6) . . . . ?
C52 Mo2 C54 Pt2 -48.5(15) . . . . ?
C53 Mo2 C54 Pt2 40.9(15) . . . . ?
N9 Mo2 C54 Pt2 134.8(15) . . . . ?
N11 Mo2 C54 Pt2 -139.6(15) . . . . ?
P2 Pt2 C54 Mo2 -171.4(15) . . . . ?
Br2 Pt2 C54 Mo2 8.2(15) . . . . ?
C67 P2 C55 C60 -151.1(5) . . . . ?
C61 P2 C55 C60 -38.7(5) . . . . ?
Pt2 P2 C55 C60 84.6(5) . . . . ?
C67 P2 C55 C56 31.8(5) . . . . ?
C61 P2 C55 C56 144.2(5) . . . . ?
Pt2 P2 C55 C56 -92.5(5) . . . . ?
C60 C55 C56 C57 -1.2(9) . . . . ?
P2 C55 C56 C57 175.9(5) . . . . ?
C55 C56 C57 C58 1.2(9) . . . . ?
C56 C57 C58 C59 -1.0(9) . . . . ?
C57 C58 C59 C60 0.8(9) . . . . ?
C56 C55 C60 C59 1.0(9) . . . . ?
P2 C55 C60 C59 -176.1(5) . . . . ?
C58 C59 C60 C55 -0.8(9) . . . . ?
C55 P2 C61 C66 140.1(5) . . . . ?
C67 P2 C61 C66 -110.3(5) . . . . ?
Pt2 P2 C61 C66 11.8(5) . . . . ?
C55 P2 C61 C62 -38.4(6) . . . . ?
C67 P2 C61 C62 71.2(5) . . . . ?
Pt2 P2 C61 C62 -166.7(5) . . . . ?
C66 C61 C62 C63 2.3(10) . . . . ?
P2 C61 C62 C63 -179.2(5) . . . . ?
C61 C62 C63 C64 -3.4(11) . . . . ?
C62 C63 C64 C65 2.7(12) . . . . ?
C63 C64 C65 C66 -1.1(12) . . . . ?
C62 C61 C66 C65 -0.7(10) . . . . ?
P2 C61 C66 C65 -179.2(5) . . . . ?
C64 C65 C66 C61 0.0(11) . . . . ?
C55 P2 C67 C72 76.9(5) . . . . ?
C61 P2 C67 C72 -33.9(6) . . . . ?
Pt2 P2 C67 C72 -154.9(4) . . . . ?
C55 P2 C67 C68 -100.8(5) . . . . ?
C61 P2 C67 C68 148.4(5) . . . . ?
Pt2 P2 C67 C68 27.5(5) . . . . ?
C72 C67 C68 C69 -0.8(10) . . . . ?
P2 C67 C68 C69 177.0(6) . . . . ?
C67 C68 C69 C70 1.5(11) . . . . ?
C68 C69 C70 C71 -1.7(11) . . . . ?
C69 C70 C71 C72 1.3(11) . . . . ?
C70 C71 C72 C67 -0.6(10) . . . . ?
C68 C67 C72 C71 0.3(9) . . . . ?
P2 C67 C72 C71 -177.3(5) . . . . ?
C73A C74A O5A C75A 179.8(15) . . . . ?
C74A O5A C75A C76A -171.1(16) . . . . ?
C73B C74B O5B C75B -180(3) . . . . ?
C74B O5B C75B C76B -177(3) . . . . ?
C77 C78 O6 C79 -174.4(13) . . . . ?
C78 O6 C79 C80 178.9(13) . . . . ?
C81A C82A O7A C83A 176.6(18) . . . . ?
C82A O7A C83A C84A 173.0(19) . . . . ?
C82B O7B C83B C84B -179(3) . . . . ?


_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         4.160
_refine_diff_density_min         -1.899
_refine_diff_density_rms         0.147
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_8
_database_code_depnum_ccdc_archive 'CCDC 1988594'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;
#Added by publCIF



_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_publcif_datablock.id            {ba2cac51-1f2a-4f6d-9fbf-86ef46b1b50c}
_audit_creation_date             2017-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled Dec 12 2016 15:38:10 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H37 B Br N6 O2 P Pd W, 3(C H Cl3)'
_chemical_formula_sum            'C39 H40 B Br Cl9 N6 O2 P Pd W'
_chemical_formula_weight         1355.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H52 B1 Br1 N6 O2 P2 Pd1 W'
_chemical_oxdiff_usercomment     'Orange plate from CH3Cl and pentane'
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4100(4)
_cell_length_b                   13.4275(5)
_cell_length_c                   17.2454(5)
_cell_angle_alpha                85.274(3)
_cell_angle_beta                 87.055(2)
_cell_angle_gamma                70.772(3)
_cell_volume                     2485.43(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14107
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.3660
_cell_measurement_theta_min      2.7570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 24 0.0298
-6 0 -23 0.0478
-12 -4 16 0.0916
-16 -5 0 0.1128
13 5 -13 0.0837
0 18 6 0.0175
0 -18 -6 0.0175

_exptl_crystal_preparation       
'Vapor-vapor diffusion of hexane into chloroform solution'
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.035
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
-0.0000 -1.0000 24.0000 0.7662 -0.0413 0.6355
-5.9999 0.0000 -23.0000 -0.4876 -0.0125 -0.8947
-12.0000 -4.0000 16.0000 1.0108 -0.0535 -0.1352
-16.0000 -5.0000 0.0000 0.6694 -0.0040 -0.7402
13.0000 5.0000 -13.0000 -0.9608 0.0038 0.2537
-0.0001 18.0000 6.0000 0.1044 -1.0172 -0.0027
0.0001 -18.0000 -6.0000 -0.1044 1.0172 0.0027

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.932
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  54.00   1.00    8.34    --   15.42 -99.00 -90.00   74
  2  ω     -3.00  85.00   1.00    8.34    --   15.42  38.00  90.00   88
  3  ω     -1.00  83.00   1.00    8.34    --   15.42  57.00   0.00   84
  4  ω    -84.00  10.00   1.00    8.34    --  -16.36 -77.00 120.00   94
  5  ω     -1.00  83.00   1.00    8.34    --   15.42  57.00-120.00   84
  6  ω     35.00  88.00   1.00    8.34    --   15.42 178.00-120.00   53
  7  ω     35.00  88.00   1.00    8.34    --   15.42 178.00  60.00   53
  8  ω    -52.00  32.00   1.00    8.34    --   15.42 -57.00  90.00   84
  9  ω    -20.00  54.00   1.00    8.34    --   15.42 -99.00-180.00   74
 10  ω    -20.00  54.00   1.00    8.34    --   15.42 -99.00  60.00   74
 11  ω    -11.00  83.00   1.00    8.34    --   15.42  77.00 -30.00   94
 12  ω    -20.00  21.00   1.00    8.34    --   15.42 -99.00 -30.00   41
 13  ω    -52.00  32.00   1.00    8.34    --   15.42 -57.00 -30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0403433000
_diffrn_orient_matrix_UB_12      -0.0047733000
_diffrn_orient_matrix_UB_13      0.0317249000
_diffrn_orient_matrix_UB_21      0.0174890000
_diffrn_orient_matrix_UB_22      -0.0551712000
_diffrn_orient_matrix_UB_23      -0.0040210000
_diffrn_orient_matrix_UB_31      0.0490307000
_diffrn_orient_matrix_UB_32      -0.0088535000
_diffrn_orient_matrix_UB_33      0.0261096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8724
_reflns_number_total             10177
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.047
_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)+(0.0320P)²+7.1610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_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:
 C39(H39), B1(H1), C38(H38), C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C6(H6), C11(H11), C27(H27), C30(H30), C32(H32), C20(H20), C28(H28),
 C29(H29), C26(H26), C24(H24), C36(H36), C22(H22), C21(H21), C33(H33), C34(H34),
  C23(H23), C35(H35)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C),
 C18(H18A,H18B,H18C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.78527(2) 0.65035(2) 0.78539(2) 0.01855(6) Uani 1 1 d . . . . .
Pd1 Pd 0.56961(4) 0.81309(3) 0.75892(2) 0.02434(10) Uani 1 1 d . . . . .
Br1 Br 0.39587(5) 0.97199(4) 0.71607(3) 0.03236(13) Uani 1 1 d . . . . .
P1 P 0.58128(12) 0.63459(10) 0.64104(7) 0.0195(3) Uani 1 1 d . . . . .
Cl7 Cl 0.28466(19) 0.81249(15) 0.91833(12) 0.0698(6) Uani 1 1 d . . . . .
Cl5 Cl 0.5191(2) 0.24867(16) 0.78016(12) 0.0748(6) Uani 1 1 d . . . . .
Cl8 Cl 0.09585(19) 0.97442(16) 0.83133(13) 0.0688(5) Uani 1 1 d . . . . .
Cl3 Cl -0.0324(2) 1.04433(19) 0.64621(14) 0.0809(6) Uani 1 1 d . . . . .
Cl4 Cl 0.7017(2) 0.04146(19) 0.80430(17) 0.0903(7) Uani 1 1 d . . . . .
Cl9 Cl 0.1934(3) 1.0233(2) 0.96894(15) 0.1114(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1330(2) 1.1002(3) 0.53324(16) 0.1037(9) Uani 1 1 d . . . . .
Cl6 Cl 0.5054(3) 0.1201(2) 0.91764(15) 0.1153(11) Uani 1 1 d . . . . .
Cl1 Cl 0.1602(4) 0.8817(2) 0.5748(2) 0.178(2) Uani 1 1 d . . . . .
O1 O 0.6409(4) 0.8081(3) 0.9125(2) 0.0371(10) Uani 1 1 d . . . . .
N6 N 0.8452(4) 0.4158(3) 0.8545(2) 0.0209(9) Uani 1 1 d . . . . .
N5 N 0.7530(4) 0.5127(3) 0.8515(2) 0.0193(9) Uani 1 1 d . . . . .
N3 N 0.9278(4) 0.5323(3) 0.7152(2) 0.0222(9) Uani 1 1 d . . . . .
N4 N 0.9940(4) 0.4331(3) 0.7463(2) 0.0216(9) Uani 1 1 d . . . . .
O2 O 0.8807(4) 0.8344(4) 0.7145(3) 0.0489(11) Uani 1 1 d . . . . .
N2 N 1.0174(4) 0.4907(3) 0.8764(2) 0.0227(9) Uani 1 1 d . . . . .
C2 C 0.6820(5) 0.7545(4) 0.8607(3) 0.0234(11) Uani 1 1 d . . . . .
N1 N 0.9484(4) 0.5966(3) 0.8659(2) 0.0234(9) Uani 1 1 d . . . . .
C12 C 1.0742(5) 0.3782(4) 0.6923(3) 0.0286(12) Uani 1 1 d . . . . .
C7 C 1.1152(5) 0.4781(5) 0.9212(3) 0.0300(13) Uani 1 1 d . . . . .
C10 C 0.9693(5) 0.5379(4) 0.6409(3) 0.0251(11) Uani 1 1 d . . . . .
C31 C 0.5387(5) 0.7282(4) 0.5580(3) 0.0260(11) Uani 1 1 d . . . . .
C16 C 0.6747(5) 0.3870(4) 0.8985(3) 0.0258(11) Uani 1 1 d . . . . .
H16 H 0.618979 0.353479 0.918401 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4411(4) 0.6114(4) 0.6799(3) 0.0197(10) Uani 1 1 d . . . . .
C14 C 0.5264(5) 0.5811(4) 0.8893(3) 0.0321(13) Uani 1 1 d . . . . .
H14A H 0.534344 0.627562 0.926618 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.463697 0.550742 0.907238 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.503239 0.620273 0.840205 0.048 Uiso 1 1 calc GR . . . .
C1 C 0.6576(4) 0.6750(4) 0.7115(3) 0.0195(10) Uani 1 1 d . . . . .
C6 C 1.1099(5) 0.5772(5) 0.9406(3) 0.0318(13) Uani 1 1 d . . . . .
H6 H 1.165684 0.592749 0.971042 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6812(4) 0.5103(4) 0.6081(3) 0.0227(11) Uani 1 1 d . . . . .
C17 C 0.7984(5) 0.3393(4) 0.8821(3) 0.0251(11) Uani 1 1 d . . . . .
C11 C 1.0598(5) 0.4435(5) 0.6252(3) 0.0300(13) Uani 1 1 d . . . . .
H11 H 1.102774 0.427228 0.578120 0.036 Uiso 1 1 calc R . . . .
C3 C 0.8454(5) 0.7675(4) 0.7387(3) 0.0283(12) Uani 1 1 d . . . . .
C27 C 0.8092(5) 0.3316(5) 0.6396(3) 0.0328(13) Uani 1 1 d . . . . .
H27 H 0.843917 0.276248 0.676404 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7083(5) 0.4952(5) 0.5284(3) 0.0310(13) Uani 1 1 d . . . . .
H30 H 0.675370 0.550437 0.491271 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6478(5) 0.4947(4) 0.8797(3) 0.0234(11) Uani 1 1 d . . . . .
C32 C 0.5911(5) 0.8072(4) 0.5422(3) 0.0309(12) Uani 1 1 d . . . . .
H32 H 0.646043 0.816072 0.576917 0.037 Uiso 1 1 calc R . . . .
C20 C 0.4246(5) 0.5139(4) 0.6782(3) 0.0303(12) Uani 1 1 d . . . . .
H20 H 0.486818 0.457593 0.657683 0.036 Uiso 1 1 calc R . . . .
C5 C 1.0056(5) 0.6491(4) 0.9063(3) 0.0263(12) Uani 1 1 d . . . . .
C28 C 0.8337(5) 0.3176(5) 0.5605(4) 0.0407(15) Uani 1 1 d . . . . .
H28 H 0.884615 0.252505 0.544590 0.049 Uiso 1 1 calc R . . . .
C29 C 0.7834(5) 0.3989(5) 0.5058(3) 0.0373(14) Uani 1 1 d . . . . .
H29 H 0.800274 0.388518 0.453217 0.045 Uiso 1 1 calc R . . . .
C26 C 0.7334(5) 0.4276(4) 0.6629(3) 0.0263(12) Uani 1 1 d . . . . .
H26 H 0.717038 0.437291 0.715623 0.032 Uiso 1 1 calc R . . . .
C24 C 0.3451(5) 0.6955(5) 0.7082(4) 0.0372(14) Uani 1 1 d . . . . .
H24 H 0.354258 0.761908 0.707693 0.045 Uiso 1 1 calc R . . . .
C36 C 0.4559(6) 0.7154(5) 0.5052(3) 0.0412(16) Uani 1 1 d . . . . .
H36 H 0.420605 0.662215 0.515331 0.049 Uiso 1 1 calc R . . . .
C8 C 1.2113(5) 0.3741(5) 0.9410(3) 0.0406(15) Uani 1 1 d . . . . .
H8A H 1.171427 0.323014 0.957902 0.061 Uiso 1 1 calc GR . . . .
H8B H 1.261230 0.381235 0.981943 0.061 Uiso 1 1 calc GR . . . .
H8C H 1.263022 0.351127 0.895869 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.9220(5) 0.6351(5) 0.5871(3) 0.0334(13) Uani 1 1 d . . . . .
H9A H 0.833134 0.656282 0.585707 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.956692 0.620269 0.535778 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.945962 0.691023 0.605449 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.9596(6) 0.7663(5) 0.9095(3) 0.0386(14) Uani 1 1 d . . . . .
H4A H 0.968514 0.798899 0.858877 0.058 Uiso 1 1 calc GR . . . .
H4B H 1.006969 0.786385 0.946035 0.058 Uiso 1 1 calc GR . . . .
H4C H 0.873628 0.788974 0.925651 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.8732(6) 0.2251(4) 0.8872(3) 0.0364(14) Uani 1 1 d . . . . .
H18A H 0.907683 0.204631 0.836748 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.821019 0.184205 0.905349 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.939156 0.212761 0.922938 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.2208(5) 0.5834(5) 0.7363(3) 0.0375(14) Uani 1 1 d . . . . .
H22 H 0.147359 0.573554 0.755352 0.045 Uiso 1 1 calc R . . . .
C13 C 1.1604(5) 0.2675(5) 0.7089(4) 0.0422(15) Uani 1 1 d . . . . .
H13A H 1.217919 0.267263 0.747676 0.063 Uiso 1 1 calc GR . . . .
H13B H 1.205247 0.241724 0.662040 0.063 Uiso 1 1 calc GR . . . .
H13C H 1.113077 0.222672 0.727615 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.3148(5) 0.5010(5) 0.7072(4) 0.0387(14) Uani 1 1 d . . . . .
H21 H 0.304537 0.435155 0.707024 0.046 Uiso 1 1 calc R . . . .
C33 C 0.5620(6) 0.8733(5) 0.4748(3) 0.0397(15) Uani 1 1 d . . . . .
H33 H 0.597561 0.926243 0.464124 0.048 Uiso 1 1 calc R . . . .
C39 C 0.2276(6) 0.9476(5) 0.8893(4) 0.0493(17) Uani 1 1 d . . . . .
H39 H 0.292300 0.965906 0.857636 0.059 Uiso 1 1 calc R . . . .
C34 C 0.4800(7) 0.8601(6) 0.4234(4) 0.0521(19) Uani 1 1 d . . . . .
H34 H 0.460496 0.904538 0.378306 0.063 Uiso 1 1 calc R . . . .
C23 C 0.2362(6) 0.6809(6) 0.7370(4) 0.0473(17) Uani 1 1 d . . . . .
H23 H 0.173106 0.737071 0.756893 0.057 Uiso 1 1 calc R . . . .
B1 B 0.9817(5) 0.4069(5) 0.8344(3) 0.0247(13) Uani 1 1 d . . . . .
H1 H 1.037197 0.335577 0.849275 0.030 Uiso 1 1 calc R . . . .
C38 C 0.5479(7) 0.1180(5) 0.8193(4) 0.0534(18) Uani 1 1 d . . . . .
H38 H 0.495325 0.087182 0.792915 0.064 Uiso 1 1 calc R . . . .
C35 C 0.4266(7) 0.7816(6) 0.4384(4) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.371297 0.773439 0.403654 0.069 Uiso 1 1 calc R . . . .
C37 C 0.1197(7) 1.0073(6) 0.6070(5) 0.071(3) Uani 1 1 d . . . . .
H37 H 0.175995 1.005858 0.648430 0.085 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.7290(4) . ?
W1 N5 2.216(4) . ?
W1 N3 2.245(4) . ?
W1 C2 2.022(5) . ?
W1 N1 2.264(4) . ?
W1 C1 1.913(5) . ?
W1 C3 2.009(6) . ?
Pd1 Br1 2.4765(6) . ?
Pd1 C2 2.164(5) . ?
Pd1 C1 2.014(5) . ?
P1 C31 1.799(5) . ?
P1 C19 1.813(5) . ?
P1 C1 1.748(5) . ?
P1 C25 1.801(5) . ?
Cl7 C39 1.752(7) . ?
Cl5 C38 1.758(7) . ?
Cl8 C39 1.769(7) . ?
Cl3 C37 1.756(9) . ?
Cl4 C38 1.736(7) . ?
Cl9 C39 1.728(7) . ?
Cl2 C37 1.744(9) . ?
Cl6 C38 1.739(8) . ?
Cl1 C37 1.727(8) . ?
O1 C2 1.173(6) . ?
N6 N5 1.377(5) . ?
N6 C17 1.350(6) . ?
N6 B1 1.546(7) . ?
N5 C15 1.358(6) . ?
N3 N4 1.377(6) . ?
N3 C10 1.348(6) . ?
N4 C12 1.353(6) . ?
N4 B1 1.541(7) . ?
O2 C3 1.142(6) . ?
N2 N1 1.382(6) . ?
N2 C7 1.347(6) . ?
N2 B1 1.556(7) . ?
N1 C5 1.357(6) . ?
C12 C11 1.375(8) . ?
C12 C13 1.501(8) . ?
C7 C6 1.380(8) . ?
C7 C8 1.489(8) . ?
C10 C11 1.383(7) . ?
C10 C9 1.497(8) . ?
C31 C32 1.382(7) . ?
C31 C36 1.404(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(7) . ?
C16 C15 1.391(7) . ?
C19 C20 1.385(7) . ?
C19 C24 1.391(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.497(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(7) . ?
C25 C30 1.410(7) . ?
C25 C26 1.389(7) . ?
C17 C18 1.486(7) . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.395(8) . ?
C27 C26 1.373(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.370(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(8) . ?
C5 C4 1.490(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(9) . ?
C29 H29 0.9300 . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.382(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.380(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.371(8) . ?
C22 C23 1.379(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C21 H21 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.382(8) . ?
C39 H39 0.9800 . ?
C34 H34 0.9300 . ?
C34 C35 1.382(9) . ?
C23 H23 0.9300 . ?
B1 H1 0.9800 . ?
C38 H38 0.9800 . ?
C35 H35 0.9300 . ?
C37 H37 0.9800 . ?

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 112.15(10) . . ?
N5 W1 N3 86.45(15) . . ?
N5 W1 N1 78.65(15) . . ?
N3 W1 Pd1 137.30(10) . . ?
N3 W1 N1 78.39(14) . . ?
C2 W1 Pd1 51.62(14) . . ?
C2 W1 N5 93.61(17) . . ?
C2 W1 N3 169.94(17) . . ?
C2 W1 N1 91.75(17) . . ?
N1 W1 Pd1 141.08(10) . . ?
C1 W1 Pd1 47.52(14) . . ?
C1 W1 N5 96.97(17) . . ?
C1 W1 N3 93.94(17) . . ?
C1 W1 C2 96.0(2) . . ?
C1 W1 N1 171.32(17) . . ?
C1 W1 C3 94.6(2) . . ?
C3 W1 Pd1 77.17(15) . . ?
C3 W1 N5 168.34(18) . . ?
C3 W1 N3 91.04(18) . . ?
C3 W1 C2 86.9(2) . . ?
C3 W1 N1 89.68(19) . . ?
Br1 Pd1 W1 169.66(2) . . ?
C2 Pd1 W1 47.09(13) . . ?
C2 Pd1 Br1 137.85(13) . . ?
C1 Pd1 W1 44.48(14) . . ?
C1 Pd1 Br1 133.16(13) . . ?
C1 Pd1 C2 88.84(19) . . ?
C31 P1 C19 107.4(2) . . ?
C31 P1 C25 108.6(2) . . ?
C1 P1 C31 113.2(2) . . ?
C1 P1 C19 112.1(2) . . ?
C1 P1 C25 109.0(2) . . ?
C25 P1 C19 106.2(2) . . ?
N5 N6 B1 120.8(4) . . ?
C17 N6 N5 110.2(4) . . ?
C17 N6 B1 128.8(4) . . ?
N6 N5 W1 119.9(3) . . ?
C15 N5 W1 132.3(3) . . ?
C15 N5 N6 106.3(4) . . ?
N4 N3 W1 122.2(3) . . ?
C10 N3 W1 131.8(4) . . ?
C10 N3 N4 106.0(4) . . ?
N3 N4 B1 118.9(4) . . ?
C12 N4 N3 110.3(4) . . ?
C12 N4 B1 130.2(4) . . ?
N1 N2 B1 120.2(4) . . ?
C7 N2 N1 110.2(4) . . ?
C7 N2 B1 129.4(5) . . ?
W1 C2 Pd1 81.29(17) . . ?
O1 C2 W1 167.8(4) . . ?
O1 C2 Pd1 110.5(4) . . ?
N2 N1 W1 120.4(3) . . ?
C5 N1 W1 133.2(4) . . ?
C5 N1 N2 106.1(4) . . ?
N4 C12 C11 106.9(5) . . ?
N4 C12 C13 122.9(5) . . ?
C11 C12 C13 130.1(5) . . ?
N2 C7 C6 107.3(5) . . ?
N2 C7 C8 123.9(5) . . ?
C6 C7 C8 128.7(5) . . ?
N3 C10 C11 109.6(5) . . ?
N3 C10 C9 122.7(5) . . ?
C11 C10 C9 127.7(5) . . ?
C32 C31 P1 122.1(4) . . ?
C32 C31 C36 119.4(5) . . ?
C36 C31 P1 118.4(4) . . ?
C17 C16 H16 126.4 . . ?
C17 C16 C15 107.3(5) . . ?
C15 C16 H16 126.4 . . ?
C20 C19 P1 121.8(4) . . ?
C20 C19 C24 119.3(5) . . ?
C24 C19 P1 118.8(4) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
W1 C1 Pd1 88.00(19) . . ?
P1 C1 W1 152.8(3) . . ?
P1 C1 Pd1 118.4(2) . . ?
C7 C6 H6 126.5 . . ?
C7 C6 C5 107.1(5) . . ?
C5 C6 H6 126.5 . . ?
C30 C25 P1 121.7(4) . . ?
C26 C25 P1 119.0(4) . . ?
C26 C25 C30 119.3(5) . . ?
N6 C17 C16 107.4(4) . . ?
N6 C17 C18 123.0(5) . . ?
C16 C17 C18 129.4(5) . . ?
C12 C11 C10 107.1(5) . . ?
C12 C11 H11 126.4 . . ?
C10 C11 H11 126.4 . . ?
O2 C3 W1 177.8(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(6) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
N5 C15 C16 108.8(4) . . ?
N5 C15 C14 123.2(5) . . ?
C16 C15 C14 127.9(5) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
N1 C5 C6 109.2(5) . . ?
N1 C5 C4 122.9(5) . . ?
C6 C5 C4 127.9(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(5) . . ?
C35 C36 H36 119.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(6) . . ?
C22 C21 H21 119.3 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
Cl7 C39 Cl8 110.1(4) . . ?
Cl7 C39 H39 108.2 . . ?
Cl8 C39 H39 108.2 . . ?
Cl9 C39 Cl7 111.1(4) . . ?
Cl9 C39 Cl8 111.1(4) . . ?
Cl9 C39 H39 108.2 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 H34 119.6 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.9 . . ?
N6 B1 N2 110.0(4) . . ?
N6 B1 H1 110.5 . . ?
N4 B1 N6 108.5(4) . . ?
N4 B1 N2 106.8(4) . . ?
N4 B1 H1 110.5 . . ?
N2 B1 H1 110.5 . . ?
Cl5 C38 H38 108.2 . . ?
Cl4 C38 Cl5 111.5(4) . . ?
Cl4 C38 Cl6 111.8(4) . . ?
Cl4 C38 H38 108.2 . . ?
Cl6 C38 Cl5 108.8(4) . . ?
Cl6 C38 H38 108.2 . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
Cl3 C37 H37 108.2 . . ?
Cl2 C37 Cl3 110.1(4) . . ?
Cl2 C37 H37 108.2 . . ?
Cl1 C37 Cl3 109.8(5) . . ?
Cl1 C37 Cl2 112.2(5) . . ?
Cl1 C37 H37 108.2 . . ?


_ins_header                      
;
TITL RAM-013_scale in P1 
REM P1 (#1 in standard setting)
CELL 0.71073  11.410034  13.427538  17.245449  85.2739  87.0550  70.7717
ZERR    2.00   0.000367   0.000471   0.000519   0.0027   0.0025   0.0030
LATT -1
SFAC C H B N O P Br Pd W
UNIT 108.00 104.00 2.00 12.00 4.00 4.00 2.00 2.00 2.00
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 1.432
_oxdiff_exptl_absorpt_empirical_full_min 0.792



_publcif_funding_html            
;
;




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1988593'
loop_
_audit_author_name
_audit_author_address
'Anthony Hill'
;Australian national University
Australia
;

_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_publcif_datablock.id            {22d23fa7-6121-4349-b642-2831eeb9a4c9}
# publcif _publ_body_element loop end
_audit_creation_date             2019-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H52 B Br N6 O2 P2 Pd W'
_chemical_formula_sum            'C52 H52 B Br N6 O2 P2 Pd W'
_chemical_formula_weight         1235.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H52B1N6O2P2Br1W1Pd1
_chemical_oxdiff_usercomment     'Vap. Diff. n-hex into THF'
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'
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'
Br Br -0.6763 1.2805 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   21.7995(4)
_cell_length_b                   12.8236(2)
_cell_length_c                   22.8740(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.409(2)
_cell_angle_gamma                90
_cell_volume                     5953.16(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16669
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6170
_cell_measurement_theta_min      4.0180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83182
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -8 -3 0.0541
7 4 8 0.0535
-6 6 -6 0.0638
7 -3 8 0.0530
12 0 -12 0.0239
-12 -1 12 0.0110

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.037
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
-1.7483 -7.9283 -3.1849 -0.0094 -0.2972 0.9548
6.6227 3.7554 7.9626 0.0234 0.8900 -0.4553
-5.8192 5.9693 -5.5497 -0.0162 -0.6989 -0.7150
7.4720 -2.8489 7.8777 0.0231 0.9406 0.3387
11.8408 0.3776 -12.0811 0.9996 -0.0253 0.0090
-11.8298 -0.5292 12.0687 -0.9996 0.0253 0.0092

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45204
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.760
_diffrn_reflns_theta_min         4.024
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -48.00   1.00    7.50    --  -37.08 -38.00  30.00   34
  2  ω     60.00 101.00   1.00    7.50    --   37.08  57.00-150.00   41
  3  ω     22.00  49.00   1.00    7.50    --   37.08 -57.00  60.00   27
  4  ω    -17.00  10.00   1.00    7.50    --   37.08 -57.00-150.00   27
  5  ω    -29.00  -3.00   1.00    7.50    --   37.08 -57.00  60.00   26
  6  ω     36.00  84.00   1.00    7.50    --   37.08-125.00-150.00   48
  7  ω     29.00  58.00   1.00    7.50    --   37.08  57.00-150.00   29
  8  ω     -8.00  65.00   1.00    7.50    --   37.08 -19.00 -90.00   73
  9  ω     15.00  51.00   1.00    7.50    --   37.08 -57.00-150.00   36
 10  ω     39.00  64.00   1.00    7.50    --   37.08 -77.00  60.00   25
 11  ω    -17.00  51.00   1.00    7.50    --   37.08 -38.00-120.00   68
 12  ω     34.00  61.00   1.00    7.50    --   37.08-125.00 150.00   27
 13  ω     86.00 136.00   1.00   30.00    --  111.00 -25.00 120.00   50
 14  ω    131.00 168.00   1.00   30.00    --  111.00  12.00  90.00   37
 15  ω    109.00 176.00   1.00   30.00    --  111.00  38.00 -30.00   67
 16  ω     68.00 118.00   1.00   30.00    --  111.00  12.00  90.00   50
 17  ω     63.00 109.00   1.00   30.00    --  111.00-111.00 150.00   46
 18  ω     43.00  86.00   1.00   30.00    --  111.00 -92.00-120.00   43
 19  ω     62.00 104.00   1.00   30.00    --  111.00 178.00 -30.00   42
 20  ω     42.00 104.00   1.00   30.00    --  111.00 -92.00-150.00   62
 21  ω     98.00 125.00   1.00   30.00    --  111.00 -38.00 -30.00   27
 22  ω    109.00 163.00   1.00   30.00    --  111.00 111.00 150.00   54
 23  ω     42.00  82.00   1.00   30.00    --  111.00 -38.00 -30.00   40
 24  ω    102.00 129.00   1.00   30.00    --  111.00  64.00 -60.00   27
 25  ω    150.00 176.00   1.00   30.00    --  111.00  64.00 -60.00   26
 26  ω     45.00  70.00   1.00   30.00    --  111.00-111.00   0.00   25
 27  ω     76.00 130.00   1.00   30.00    --  111.00 -66.00 -98.14   54
 28  ω     72.00 100.00   1.00   30.00    --  111.00 -77.00 120.00   28
 29  ω    100.00 133.00   1.00   30.00    --  111.00 -25.00 -30.00   33
 30  ω     80.00 105.00   1.00   30.00    --  111.00-111.00  30.00   25
 31  ω     48.00  75.00   1.00   30.00    --  111.00-111.00  30.00   27
 32  ω     81.00 106.00   1.00   30.00    --  111.00 -92.00-180.00   25
 33  ω     48.00  75.00   1.00   30.00    --  111.00 -92.00-180.00   27
 34  ω     71.00 119.00   1.00   30.00    --  111.00 -64.00 150.00   48
 35  ω    123.00 160.00   1.00   30.00    --  111.00  38.00-180.00   37
 36  ω     60.00 127.00   1.00   30.00    --  111.00 -50.00-180.00   67
 37  ω    104.00 177.00   1.00   30.00    --  111.00  77.00 -90.00   73
 38  ω    126.00 159.00   1.00   30.00    --  111.00  25.00 -60.00   33
 39  ω     50.00  89.00   1.00   30.00    --  111.00 -92.00 -90.00   39
 40  ω     56.00  81.00   1.00   30.00    --  111.00 -25.00 -30.00   25
 41  ω     81.00 106.00   1.00   30.00    --  111.00-111.00   0.00   25
 42  ω     84.00 109.00   1.00   30.00    --  111.00-111.00 120.00   25
 43  ω     56.00  83.00   1.00   30.00    --  111.00 -50.00-120.00   27
;
_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      0.0455167000
_diffrn_orient_matrix_UB_12      0.0063843000
_diffrn_orient_matrix_UB_13      -0.0379331000
_diffrn_orient_matrix_UB_21      0.0607153000
_diffrn_orient_matrix_UB_22      -0.0006429000
_diffrn_orient_matrix_UB_23      0.0615786000
_diffrn_orient_matrix_UB_31      0.0021370000
_diffrn_orient_matrix_UB_32      -0.1199338000
_diffrn_orient_matrix_UB_33      -0.0023991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9743
_reflns_number_total             11926
_reflns_odcompleteness_completeness 98.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         2.886
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.052
_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)+(0.0545P)²+29.4186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), 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)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55413(2) 0.63560(2) 0.74728(2) 0.02516(8) Uani 1 1 d . . . . .
Pd1 Pd 0.43249(2) 0.58222(3) 0.66411(2) 0.02575(11) Uani 1 1 d . . . . .
Br1 Br 0.33897(3) 0.61473(6) 0.55965(3) 0.04176(18) Uani 1 1 d . . . . .
P1 P 0.48480(7) 0.81120(12) 0.62376(6) 0.0239(3) Uani 1 1 d . . . . .
P2 P 0.37166(7) 0.43580(13) 0.67545(7) 0.0286(3) Uani 1 1 d . . . . .
O1 O 0.5477(2) 0.4033(4) 0.7023(3) 0.0415(11) Uani 1 1 d . . . . .
O2 O 0.4561(3) 0.5732(5) 0.8139(2) 0.0496(14) Uani 1 1 d . . . . .
N1 N 0.6355(2) 0.5808(4) 0.8366(2) 0.0291(11) Uani 1 1 d . . . . .
N2 N 0.6905(2) 0.6411(4) 0.8630(2) 0.0286(11) Uani 1 1 d . . . . .
N3 N 0.5773(2) 0.7829(4) 0.8038(2) 0.0270(10) Uani 1 1 d . . . . .
N4 N 0.6410(3) 0.8180(5) 0.8325(2) 0.0329(12) Uani 1 1 d . . . . .
N5 N 0.6449(2) 0.6674(4) 0.7266(2) 0.0263(10) Uani 1 1 d . . . . .
N6 N 0.6956(2) 0.7275(4) 0.7663(2) 0.0281(11) Uani 1 1 d . . . . .
C1 C 0.4942(3) 0.7026(5) 0.6706(3) 0.0278(12) Uani 1 1 d . . . . .
C2 C 0.5454(3) 0.4892(5) 0.7153(3) 0.0305(13) Uani 1 1 d . . . . .
C3 C 0.4865(3) 0.5948(5) 0.7843(3) 0.0330(13) Uani 1 1 d . . . . .
C4 C 0.5941(4) 0.4099(6) 0.8613(4) 0.052(2) Uani 1 1 d . . . . .
H4A H 0.550568 0.439052 0.848338 0.078 Uiso 1 1 calc GR . . . .
H4B H 0.602671 0.369945 0.899005 0.078 Uiso 1 1 calc GR . . . .
H4C H 0.597236 0.365454 0.828795 0.078 Uiso 1 1 calc GR . . . .
C5 C 0.6434(3) 0.4957(5) 0.8736(3) 0.0359(14) Uani 1 1 d . . . . .
C6 C 0.7034(3) 0.5035(6) 0.9234(3) 0.0371(15) Uani 1 1 d . . . . .
H6 H 0.720889 0.455433 0.955659 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7324(3) 0.5958(6) 0.9160(3) 0.0320(13) Uani 1 1 d . . . . .
C8 C 0.7960(3) 0.6415(6) 0.9560(3) 0.0412(16) Uani 1 1 d . . . . .
H8A H 0.822270 0.654952 0.931104 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.818728 0.593553 0.989052 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.788271 0.705600 0.973874 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.4657(3) 0.8425(7) 0.7969(4) 0.0488(19) Uani 1 1 d . . . . .
H9A H 0.448983 0.814741 0.755013 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.446668 0.909909 0.797177 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.454245 0.796463 0.824447 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.5392(3) 0.8522(6) 0.8188(3) 0.0349(14) Uani 1 1 d . . . . .
C11 C 0.5780(4) 0.9311(6) 0.8563(3) 0.0419(17) Uani 1 1 d . . . . .
H11 H 0.563338 0.988609 0.872342 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6424(3) 0.9070(5) 0.8648(3) 0.0362(15) Uani 1 1 d . . . . .
C13 C 0.7044(4) 0.9640(7) 0.9006(4) 0.052(2) Uani 1 1 d . . . . .
H13A H 0.730425 0.923059 0.936176 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.693859 1.029635 0.914822 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.728969 0.976001 0.873908 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.6228(3) 0.5717(5) 0.6260(3) 0.0351(14) Uani 1 1 d . . . . .
H14A H 0.626070 0.500807 0.640240 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.638196 0.576552 0.591750 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.577610 0.593841 0.612067 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.6638(3) 0.6401(5) 0.6785(3) 0.0291(12) Uani 1 1 d . . . . .
C16 C 0.7239(3) 0.6849(5) 0.6862(3) 0.0321(13) Uani 1 1 d . . . . .
H16 H 0.747045 0.678868 0.659353 0.038 Uiso 1 1 calc R . . . .
C17 C 0.7429(3) 0.7405(5) 0.7420(3) 0.0321(13) Uani 1 1 d . . . . .
C18 C 0.8028(3) 0.8027(7) 0.7730(4) 0.0455(18) Uani 1 1 d . . . . .
H18A H 0.790746 0.873611 0.777103 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.830123 0.800764 0.748274 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.826607 0.774409 0.813902 0.068 Uiso 1 1 calc GR . . . .
C20 C 0.4712(3) 0.7826(5) 0.5424(3) 0.0255(11) Uani 1 1 d . . . . .
C21 C 0.4642(3) 0.8647(6) 0.5008(3) 0.0347(14) Uani 1 1 d . . . . .
H21 H 0.465314 0.933011 0.514872 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4555(3) 0.8459(7) 0.4385(3) 0.0414(17) Uani 1 1 d . . . . .
H22 H 0.450380 0.901106 0.410711 0.050 Uiso 1 1 calc R . . . .
C23 C 0.4546(3) 0.7438(7) 0.4181(3) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.449850 0.730375 0.376701 0.058 Uiso 1 1 calc R . . . .
C24 C 0.4608(3) 0.6625(6) 0.4590(3) 0.0435(17) Uani 1 1 d . . . . .
H24 H 0.459664 0.594175 0.444967 0.052 Uiso 1 1 calc R . . . .
C25 C 0.4688(3) 0.6817(6) 0.5215(3) 0.0349(14) Uani 1 1 d . . . . .
H25 H 0.472526 0.626334 0.548861 0.042 Uiso 1 1 calc R . . . .
C30 C 0.5586(3) 0.8909(5) 0.6497(3) 0.0269(12) Uani 1 1 d . . . . .
C31 C 0.6055(3) 0.8803(5) 0.6217(3) 0.0324(13) Uani 1 1 d . . . . .
H31 H 0.597847 0.834525 0.588184 0.039 Uiso 1 1 calc R . . . .
C32 C 0.6637(3) 0.9379(5) 0.6436(3) 0.0369(15) Uani 1 1 d . . . . .
H32 H 0.695215 0.929583 0.625432 0.044 Uiso 1 1 calc R . . . .
C33 C 0.6746(3) 1.0078(5) 0.6927(3) 0.0367(15) Uani 1 1 d . . . . .
H33 H 0.712829 1.047720 0.706776 0.044 Uiso 1 1 calc R . . . .
C34 C 0.6286(3) 1.0178(6) 0.7206(3) 0.0379(15) Uani 1 1 d . . . . .
H34 H 0.636743 1.063303 0.754265 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5704(3) 0.9611(5) 0.6994(3) 0.0332(13) Uani 1 1 d . . . . .
H35 H 0.539412 0.969787 0.718181 0.040 Uiso 1 1 calc R . . . .
C40 C 0.4176(3) 0.8959(5) 0.6245(3) 0.0303(13) Uani 1 1 d . . . . .
C41 C 0.4159(3) 1.0002(6) 0.6095(3) 0.0380(15) Uani 1 1 d . . . . .
H41 H 0.450796 1.029892 0.601134 0.046 Uiso 1 1 calc R . . . .
C42 C 0.3623(4) 1.0611(6) 0.6069(4) 0.0469(18) Uani 1 1 d . . . . .
H42 H 0.361905 1.131815 0.597824 0.056 Uiso 1 1 calc R . . . .
C43 C 0.3098(4) 1.0173(7) 0.6175(4) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.273703 1.058254 0.615016 0.061 Uiso 1 1 calc R . . . .
C44 C 0.3105(4) 0.9143(7) 0.6317(4) 0.0467(18) Uani 1 1 d . . . . .
H44 H 0.274678 0.885378 0.638705 0.056 Uiso 1 1 calc R . . . .
C45 C 0.3648(3) 0.8505(6) 0.6359(3) 0.0357(14) Uani 1 1 d . . . . .
H45 H 0.365395 0.780131 0.645983 0.043 Uiso 1 1 calc R . . . .
C50 C 0.3411(3) 0.3616(5) 0.6020(3) 0.0330(13) Uani 1 1 d . . . . .
C51 C 0.2764(4) 0.3259(6) 0.5733(3) 0.0413(16) Uani 1 1 d . . . . .
H51 H 0.246057 0.335831 0.592669 0.050 Uiso 1 1 calc R . . . .
C52 C 0.2575(4) 0.2752(7) 0.5153(4) 0.052(2) Uani 1 1 d . . . . .
H52 H 0.214202 0.252608 0.495813 0.063 Uiso 1 1 calc R . . . .
C53 C 0.3026(5) 0.2585(7) 0.4868(3) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.289595 0.224893 0.448133 0.064 Uiso 1 1 calc R . . . .
C54 C 0.3668(5) 0.2914(7) 0.5155(4) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.397545 0.277757 0.497073 0.064 Uiso 1 1 calc R . . . .
C55 C 0.3854(4) 0.3448(6) 0.5718(3) 0.0421(16) Uani 1 1 d . . . . .
H55 H 0.428202 0.369933 0.589938 0.051 Uiso 1 1 calc R . . . .
C60 C 0.2986(3) 0.4724(6) 0.6923(3) 0.0372(15) Uani 1 1 d . . . . .
C61 C 0.2813(4) 0.5753(7) 0.6913(4) 0.053(2) Uani 1 1 d . . . . .
H61 H 0.306342 0.625862 0.681160 0.064 Uiso 1 1 calc R . . . .
C62 C 0.2268(5) 0.6052(9) 0.7053(6) 0.077(3) Uani 1 1 d . . . . .
H62 H 0.216137 0.675425 0.705181 0.093 Uiso 1 1 calc R . . . .
C63 C 0.1892(5) 0.5316(10) 0.7192(5) 0.075(3) Uani 1 1 d . . . . .
H63 H 0.152517 0.551806 0.727973 0.090 Uiso 1 1 calc R . . . .
C64 C 0.2052(4) 0.4271(10) 0.7204(5) 0.066(3) Uani 1 1 d . . . . .
H64 H 0.179563 0.377120 0.730136 0.080 Uiso 1 1 calc R . . . .
C65 C 0.2600(4) 0.3970(7) 0.7068(4) 0.0470(18) Uani 1 1 d . . . . .
H65 H 0.270855 0.326788 0.707450 0.056 Uiso 1 1 calc R . . . .
C70 C 0.4091(3) 0.3352(5) 0.7351(3) 0.0330(13) Uani 1 1 d . . . . .
C71 C 0.4075(4) 0.3437(7) 0.7950(4) 0.0457(17) Uani 1 1 d . . . . .
H71 H 0.384288 0.398351 0.804083 0.055 Uiso 1 1 calc R . . . .
C72 C 0.4397(4) 0.2724(7) 0.8416(4) 0.052(2) Uani 1 1 d . . . . .
H72 H 0.438146 0.279929 0.881507 0.063 Uiso 1 1 calc R . . . .
C73 C 0.4743(5) 0.1896(6) 0.8292(4) 0.053(2) Uani 1 1 d . . . . .
H73 H 0.495488 0.140758 0.860049 0.063 Uiso 1 1 calc R . . . .
C74 C 0.4763(5) 0.1823(6) 0.7700(4) 0.054(2) Uani 1 1 d . . . . .
H74 H 0.500296 0.128336 0.761482 0.064 Uiso 1 1 calc R . . . .
C75 C 0.4442(4) 0.2515(5) 0.7230(4) 0.0403(15) Uani 1 1 d . . . . .
H75 H 0.445708 0.242824 0.683180 0.048 Uiso 1 1 calc R . . . .
B1 B 0.6983(3) 0.7477(6) 0.8335(3) 0.0304(14) Uani 1 1 d . . . . .
H1 H 0.740372 0.780056 0.858684 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.7271(5) . ?
W1 N1 2.273(4) . ?
W1 N3 2.240(5) . ?
W1 N5 2.233(5) . ?
W1 C1 1.962(6) . ?
W1 C2 1.998(6) . ?
W1 C3 2.018(7) . ?
Pd1 Br1 2.5461(7) . ?
Pd1 P2 2.3670(16) . ?
Pd1 C1 2.016(6) . ?
Pd1 C2 2.598(6) . ?
Pd1 C3 2.571(6) . ?
P1 C1 1.724(6) . ?
P1 C20 1.811(6) . ?
P1 C30 1.813(6) . ?
P1 C40 1.829(7) . ?
P2 C50 1.832(6) . ?
P2 C60 1.832(7) . ?
P2 C70 1.838(7) . ?
O1 C2 1.147(8) . ?
O2 C3 1.142(8) . ?
N1 N2 1.368(7) . ?
N1 C5 1.353(8) . ?
N2 C7 1.353(8) . ?
N2 B1 1.560(9) . ?
N3 N4 1.377(7) . ?
N3 C10 1.344(8) . ?
N4 C12 1.354(9) . ?
N4 B1 1.534(9) . ?
N5 N6 1.380(7) . ?
N5 C15 1.354(8) . ?
N6 C17 1.347(9) . ?
N6 B1 1.540(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.491(9) . ?
C5 C6 1.390(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(10) . ?
C7 C8 1.475(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.499(9) . ?
C10 C11 1.395(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(10) . ?
C12 C13 1.492(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.494(9) . ?
C15 C16 1.382(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(9) . ?
C17 C18 1.474(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C21 1.390(9) . ?
C20 C25 1.374(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.398(10) . ?
C25 H25 0.9300 . ?
C30 C31 1.398(9) . ?
C30 C35 1.399(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(9) . ?
C35 H35 0.9300 . ?
C40 C41 1.379(10) . ?
C40 C45 1.395(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.358(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.414(9) . ?
C45 H45 0.9300 . ?
C50 C51 1.398(9) . ?
C50 C55 1.393(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.396(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.377(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(10) . ?
C55 H55 0.9300 . ?
C60 C61 1.370(12) . ?
C60 C65 1.400(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.392(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.361(16) . ?
C63 H63 0.9300 . ?
C63 C64 1.383(16) . ?
C64 H64 0.9300 . ?
C64 C65 1.392(11) . ?
C65 H65 0.9300 . ?
C70 C71 1.390(10) . ?
C70 C75 1.403(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.385(11) . ?
C72 H72 0.9300 . ?
C72 C73 1.391(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.374(12) . ?
C74 H74 0.9300 . ?
C74 C75 1.373(11) . ?
C75 H75 0.9300 . ?
B1 H1 0.9800 . ?

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
N1 W1 Pd1 142.22(14) . . ?
N3 W1 Pd1 124.84(12) . . ?
N3 W1 N1 78.71(19) . . ?
N5 W1 Pd1 127.54(12) . . ?
N5 W1 N1 77.61(18) . . ?
N5 W1 N3 86.45(19) . . ?
C1 W1 Pd1 47.56(18) . . ?
C1 W1 N1 170.2(2) . . ?
C1 W1 N3 94.8(2) . . ?
C1 W1 N5 94.8(2) . . ?
C1 W1 C2 98.1(2) . . ?
C1 W1 C3 97.9(3) . . ?
C2 W1 Pd1 64.58(17) . . ?
C2 W1 N1 88.7(2) . . ?
C2 W1 N3 167.1(2) . . ?
C2 W1 N5 93.8(2) . . ?
C2 W1 C3 85.7(3) . . ?
C3 W1 Pd1 63.56(18) . . ?
C3 W1 N1 89.6(2) . . ?
C3 W1 N3 91.2(2) . . ?
C3 W1 N5 167.2(2) . . ?
Br1 Pd1 W1 148.78(3) . . ?
Br1 Pd1 C2 143.17(15) . . ?
Br1 Pd1 C3 152.96(16) . . ?
P2 Pd1 W1 124.31(4) . . ?
P2 Pd1 Br1 86.79(4) . . ?
P2 Pd1 C2 93.63(14) . . ?
P2 Pd1 C3 89.37(15) . . ?
C1 Pd1 W1 45.89(17) . . ?
C1 Pd1 Br1 103.17(17) . . ?
C1 Pd1 P2 169.82(17) . . ?
C1 Pd1 C2 79.7(2) . . ?
C1 Pd1 C3 80.8(2) . . ?
C2 Pd1 W1 44.00(13) . . ?
C3 Pd1 W1 44.66(14) . . ?
C3 Pd1 C2 63.8(2) . . ?
C1 P1 C20 114.4(3) . . ?
C1 P1 C30 111.3(3) . . ?
C1 P1 C40 112.8(3) . . ?
C20 P1 C30 104.1(3) . . ?
C20 P1 C40 107.4(3) . . ?
C30 P1 C40 106.3(3) . . ?
C50 P2 Pd1 110.0(2) . . ?
C50 P2 C70 103.4(3) . . ?
C60 P2 Pd1 112.6(3) . . ?
C60 P2 C50 105.8(3) . . ?
C60 P2 C70 102.1(3) . . ?
C70 P2 Pd1 121.5(2) . . ?
N2 N1 W1 119.5(4) . . ?
C5 N1 W1 133.7(4) . . ?
C5 N1 N2 106.8(5) . . ?
N1 N2 B1 121.4(5) . . ?
C7 N2 N1 110.4(5) . . ?
C7 N2 B1 128.2(5) . . ?
N4 N3 W1 121.8(4) . . ?
C10 N3 W1 132.5(4) . . ?
C10 N3 N4 105.8(5) . . ?
N3 N4 B1 119.2(5) . . ?
C12 N4 N3 110.8(5) . . ?
C12 N4 B1 129.1(5) . . ?
N6 N5 W1 121.5(4) . . ?
C15 N5 W1 132.9(4) . . ?
C15 N5 N6 105.7(5) . . ?
N5 N6 B1 118.6(5) . . ?
C17 N6 N5 110.4(5) . . ?
C17 N6 B1 129.5(5) . . ?
W1 C1 Pd1 86.5(3) . . ?
P1 C1 W1 143.0(3) . . ?
P1 C1 Pd1 130.4(3) . . ?
W1 C2 Pd1 71.42(19) . . ?
O1 C2 W1 171.9(5) . . ?
O1 C2 Pd1 116.6(4) . . ?
W1 C3 Pd1 71.8(2) . . ?
O2 C3 W1 169.4(5) . . ?
O2 C3 Pd1 118.7(5) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 124.0(6) . . ?
N1 C5 C6 108.7(6) . . ?
C6 C5 C4 127.3(6) . . ?
C5 C6 H6 126.3 . . ?
C7 C6 C5 107.3(6) . . ?
C7 C6 H6 126.3 . . ?
N2 C7 C6 106.8(6) . . ?
N2 C7 C8 124.0(6) . . ?
C6 C7 C8 129.2(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N3 C10 C9 123.0(6) . . ?
N3 C10 C11 110.1(6) . . ?
C11 C10 C9 126.9(7) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 C10 106.3(6) . . ?
C12 C11 H11 126.8 . . ?
N4 C12 C11 107.0(6) . . ?
N4 C12 C13 123.2(7) . . ?
C11 C12 C13 129.8(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N5 C15 C14 122.4(6) . . ?
N5 C15 C16 110.2(6) . . ?
C16 C15 C14 127.4(6) . . ?
C15 C16 H16 126.8 . . ?
C15 C16 C17 106.3(6) . . ?
C17 C16 H16 126.8 . . ?
N6 C17 C16 107.4(6) . . ?
N6 C17 C18 123.0(6) . . ?
C16 C17 C18 129.5(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C20 P1 119.1(5) . . ?
C25 C20 P1 121.3(5) . . ?
C25 C20 C21 119.6(6) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(7) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(7) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.8(7) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C31 C30 P1 120.4(5) . . ?
C31 C30 C35 119.1(6) . . ?
C35 C30 P1 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(6) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.7(6) . . ?
C34 C35 H35 120.2 . . ?
C41 C40 P1 121.4(5) . . ?
C41 C40 C45 120.2(6) . . ?
C45 C40 P1 118.2(5) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(7) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(7) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(8) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 118.2(7) . . ?
C40 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C51 C50 P2 124.6(6) . . ?
C55 C50 P2 116.6(5) . . ?
C55 C50 C51 118.7(6) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(7) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(7) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(8) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 H55 119.4 . . ?
C54 C55 C50 121.2(7) . . ?
C54 C55 H55 119.4 . . ?
C61 C60 P2 119.9(6) . . ?
C61 C60 C65 118.9(7) . . ?
C65 C60 P2 121.2(6) . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 120.9(9) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(10) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.5(8) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.7(9) . . ?
C65 C64 H64 120.2 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0(9) . . ?
C64 C65 H65 120.0 . . ?
C71 C70 P2 120.9(6) . . ?
C71 C70 C75 117.8(7) . . ?
C75 C70 P2 121.2(5) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.3(8) . . ?
C72 C71 H71 119.4 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.5(8) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 121.0 . . ?
C74 C73 C72 117.9(8) . . ?
C74 C73 H73 121.0 . . ?
C73 C74 H74 118.7 . . ?
C75 C74 C73 122.5(8) . . ?
C75 C74 H74 118.7 . . ?
C70 C75 H75 120.0 . . ?
C74 C75 C70 119.9(7) . . ?
C74 C75 H75 120.0 . . ?
N2 B1 H1 110.1 . . ?
N4 B1 N2 107.8(6) . . ?
N4 B1 N6 110.6(5) . . ?
N4 B1 H1 110.1 . . ?
N6 B1 N2 108.2(5) . . ?
N6 B1 H1 110.1 . . ?

_smtbx_masks_special_details     ?
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 -0.866 0.500 713.4 120.1 ?
2 0.500 -0.020 0.000 713.4 120.1 ?


_ins_header                      
;
TITL LB009_scale_filt in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  21.799505  12.823648  22.874023  90.0000 111.4086  90.0000
ZERR    4.00   0.000415   0.000209   0.000435   0.0000   0.0022   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O P Br Pd W
UNIT 208.00 208.00 4.00 24.00 8.00 8.00 4.00 4.00 4.00
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 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.753



_publcif_funding_html            
;
;
