# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_dal1622
_database_code_depnum_ccdc_archive 'CCDC 1550915'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H40 B Cl2 N3 P2 Pd'
_chemical_formula_sum            'C18 H40 B Cl2 N3 P2 Pd'
_chemical_formula_weight         548.58
_chemical_melting_point          ?
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'
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'
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'

_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                   8.8840(9)
_cell_length_b                   17.2077(17)
_cell_length_c                   16.0964(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.786(5)
_cell_angle_gamma                90
_cell_volume                     2452.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0522 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.9017.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.968
_diffrn_reflns_theta_min         2.587
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4915
_reflns_number_total             5882
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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         0.470
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+1.6402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C11(H11), C41(H41), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C43(H43A,H43B,
 H43C), C13(H13A,H13B,H13C), C42(H42A,H42B,H42C), C33(H33A,H33B,H33C), C32(H32A,
 H32B,H32C)
;
_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 0.36683(2) 0.75881(2) 0.72083(2) 0.02098(5) Uani 1 1 d . . . . .
P1 P 0.32554(6) 0.63059(3) 0.70904(3) 0.02038(10) Uani 1 1 d . . . . .
P2 P 0.37621(6) 0.77958(3) 0.58379(3) 0.02384(11) Uani 1 1 d . . . . .
Cl2 Cl 0.41687(7) 0.89225(3) 0.74574(3) 0.03912(14) Uani 1 1 d . . . . .
Cl1 Cl 0.35309(8) 0.74885(3) 0.86664(3) 0.04446(15) Uani 1 1 d . . . . .
N1 N 0.33426(19) 0.58928(9) 0.61493(9) 0.0238(3) Uani 1 1 d . . . . .
N3 N 0.2843(2) 0.57451(11) 0.46289(10) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.3241(2) 0.70745(11) 0.51728(10) 0.0303(4) Uani 1 1 d . . . . .
C21 C 0.4717(2) 0.58574(12) 0.78197(12) 0.0251(4) Uani 1 1 d . . . . .
H21 H 0.4672 0.6149 0.8354 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6277(2) 0.60391(14) 0.75319(13) 0.0315(5) Uani 1 1 d . . . . .
H22A H 0.6329 0.5855 0.6959 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.7054 0.5777 0.7899 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.6448 0.6602 0.7553 0.047 Uiso 1 1 calc GR . . . .
C1 C 0.3307(3) 0.50253(12) 0.61518(14) 0.0336(5) Uani 1 1 d . . . . .
H1A H 0.3142 0.4840 0.6719 0.040 Uiso 1 1 calc R . . . .
H1B H 0.4296 0.4824 0.6007 0.040 Uiso 1 1 calc R . . . .
C11 C 0.1382(2) 0.60001(12) 0.73830(13) 0.0285(4) Uani 1 1 d . . . . .
H11 H 0.1251 0.5447 0.7200 0.034 Uiso 1 1 calc R . . . .
C41 C 0.2447(2) 0.86148(13) 0.55959(13) 0.0304(5) Uani 1 1 d . . . . .
H41 H 0.2658 0.8991 0.6065 0.036 Uiso 1 1 calc R . . . .
C4 C 0.2822(3) 0.59988(16) 0.37615(13) 0.0434(6) Uani 1 1 d . . . . .
H4A H 0.1763 0.6043 0.3520 0.052 Uiso 1 1 calc R . . . .
H4B H 0.3335 0.5607 0.3435 0.052 Uiso 1 1 calc R . . . .
C31 C 0.5651(3) 0.80686(14) 0.55316(14) 0.0358(5) Uani 1 1 d . . . . .
H31 H 0.5558 0.8107 0.4910 0.043 Uiso 1 1 calc R . . . .
C23 C 0.4607(3) 0.50008(14) 0.80583(15) 0.0406(6) Uani 1 1 d . . . . .
H23A H 0.3553 0.4871 0.8135 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.5232 0.4905 0.8579 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.4965 0.4677 0.7614 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.0175(2) 0.64662(15) 0.68705(16) 0.0427(6) Uani 1 1 d . . . . .
H12A H 0.0165 0.7000 0.7081 0.064 Uiso 1 1 calc GR . . . .
H12B H -0.0815 0.6227 0.6916 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.0401 0.6471 0.6285 0.064 Uiso 1 1 calc GR . . . .
C3 C 0.2429(3) 0.49310(14) 0.46778(14) 0.0419(6) Uani 1 1 d . . . . .
H3A H 0.3270 0.4605 0.4508 0.050 Uiso 1 1 calc R . . . .
H3B H 0.1533 0.4829 0.4286 0.050 Uiso 1 1 calc R . . . .
C2 C 0.2083(3) 0.47110(14) 0.55442(14) 0.0411(6) Uani 1 1 d . . . . .
H2A H 0.1095 0.4930 0.5665 0.049 Uiso 1 1 calc R . . . .
H2B H 0.2032 0.4138 0.5594 0.049 Uiso 1 1 calc R . . . .
C43 C 0.0831(3) 0.83412(14) 0.56719(15) 0.0398(6) Uani 1 1 d . . . . .
H43A H 0.0579 0.7929 0.5264 0.060 Uiso 1 1 calc GR . . . .
H43B H 0.0135 0.8778 0.5566 0.060 Uiso 1 1 calc GR . . . .
H43C H 0.0741 0.8140 0.6235 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.3599(3) 0.67688(16) 0.37024(14) 0.0486(7) Uani 1 1 d . . . . .
H5A H 0.4696 0.6707 0.3849 0.058 Uiso 1 1 calc R . . . .
H5B H 0.3450 0.6968 0.3124 0.058 Uiso 1 1 calc R . . . .
C13 C 0.1120(3) 0.60178(17) 0.83083(15) 0.0488(7) Uani 1 1 d . . . . .
H13A H 0.1959 0.5756 0.8629 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.0172 0.5750 0.8396 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.1062 0.6558 0.8494 0.073 Uiso 1 1 calc GR . . . .
B1 B 0.3138(2) 0.62446(14) 0.53237(13) 0.0252(5) Uani 1 1 d . . . . .
C42 C 0.2549(4) 0.90967(17) 0.48028(16) 0.0573(8) Uani 1 1 d . . . . .
H42A H 0.3613 0.9173 0.4704 0.086 Uiso 1 1 calc GR . . . .
H42B H 0.2069 0.9603 0.4870 0.086 Uiso 1 1 calc GR . . . .
H42C H 0.2032 0.8823 0.4328 0.086 Uiso 1 1 calc GR . . . .
C33 C 0.6760(3) 0.74120(16) 0.57538(18) 0.0485(7) Uani 1 1 d . . . . .
H33A H 0.6997 0.7398 0.6359 0.073 Uiso 1 1 calc GR . . . .
H33B H 0.7689 0.7499 0.5479 0.073 Uiso 1 1 calc GR . . . .
H33C H 0.6307 0.6916 0.5567 0.073 Uiso 1 1 calc GR . . . .
C6 C 0.2957(3) 0.73333(15) 0.42870(13) 0.0455(6) Uani 1 1 d . . . . .
H6A H 0.3422 0.7850 0.4221 0.055 Uiso 1 1 calc R . . . .
H6B H 0.1856 0.7384 0.4145 0.055 Uiso 1 1 calc R . . . .
C32 C 0.6285(3) 0.88396(17) 0.5853(2) 0.0673(9) Uani 1 1 d . . . . .
H32A H 0.5524 0.9247 0.5742 0.101 Uiso 1 1 calc GR . . . .
H32B H 0.7188 0.8968 0.5570 0.101 Uiso 1 1 calc GR . . . .
H32C H 0.6552 0.8803 0.6455 0.101 Uiso 1 1 calc GR . . . .


_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 P1 2.2420(6) . ?
Pd1 P2 2.2431(5) . ?
Pd1 Cl2 2.3667(6) . ?
Pd1 Cl1 2.3665(6) . ?
P1 N1 1.6810(16) . ?
P1 C21 1.846(2) . ?
P1 C11 1.844(2) . ?
P2 N2 1.6787(18) . ?
P2 C41 1.851(2) . ?
P2 C31 1.849(2) . ?
N1 C1 1.493(3) . ?
N1 B1 1.458(3) . ?
N3 C4 1.462(3) . ?
N3 C3 1.452(3) . ?
N3 B1 1.418(3) . ?
N2 B1 1.453(3) . ?
N2 C6 1.495(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.530(3) . ?
C21 C23 1.528(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.501(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.525(3) . ?
C11 C13 1.527(3) . ?
C41 H41 1.0000 . ?
C41 C43 1.525(3) . ?
C41 C42 1.531(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.501(4) . ?
C31 H31 1.0000 . ?
C31 C33 1.522(3) . ?
C31 C32 1.515(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.501(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.497(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 P2 95.323(19) . . ?
P1 Pd1 Cl2 174.998(19) . . ?
P1 Pd1 Cl1 89.489(19) . . ?
P2 Pd1 Cl2 89.44(2) . . ?
P2 Pd1 Cl1 174.92(2) . . ?
Cl1 Pd1 Cl2 85.80(2) . . ?
N1 P1 Pd1 118.23(6) . . ?
N1 P1 C21 108.26(9) . . ?
N1 P1 C11 102.70(9) . . ?
C21 P1 Pd1 104.84(7) . . ?
C11 P1 Pd1 113.83(7) . . ?
C11 P1 C21 108.69(9) . . ?
N2 P2 Pd1 118.59(6) . . ?
N2 P2 C41 107.04(10) . . ?
N2 P2 C31 103.05(10) . . ?
C41 P2 Pd1 104.69(7) . . ?
C31 P2 Pd1 114.31(8) . . ?
C31 P2 C41 108.76(10) . . ?
C1 N1 P1 114.70(13) . . ?
B1 N1 P1 129.37(14) . . ?
B1 N1 C1 114.62(16) . . ?
C3 N3 C4 110.91(18) . . ?
B1 N3 C4 124.0(2) . . ?
B1 N3 C3 124.98(18) . . ?
B1 N2 P2 129.65(14) . . ?
B1 N2 C6 116.38(18) . . ?
C6 N2 P2 113.81(15) . . ?
P1 C21 H21 105.1 . . ?
C22 C21 P1 109.22(13) . . ?
C22 C21 H21 105.1 . . ?
C23 C21 P1 120.43(15) . . ?
C23 C21 H21 105.1 . . ?
C23 C21 C22 110.62(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 111.88(19) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
P1 C11 H11 106.4 . . ?
C12 C11 P1 108.69(14) . . ?
C12 C11 H11 106.4 . . ?
C12 C11 C13 111.08(19) . . ?
C13 C11 P1 117.24(16) . . ?
C13 C11 H11 106.4 . . ?
P2 C41 H41 105.0 . . ?
C43 C41 P2 109.26(15) . . ?
C43 C41 H41 105.0 . . ?
C43 C41 C42 110.9(2) . . ?
C42 C41 P2 120.48(17) . . ?
C42 C41 H41 105.0 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 C5 110.78(18) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
P2 C31 H31 106.4 . . ?
C33 C31 P2 109.43(15) . . ?
C33 C31 H31 106.4 . . ?
C32 C31 P2 116.78(18) . . ?
C32 C31 H31 106.4 . . ?
C32 C31 C33 110.8(2) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
N3 C3 C2 111.47(18) . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C1 C2 C3 108.72(19) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 109.4(2) . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 B1 N1 117.9(2) . . ?
N3 B1 N2 118.31(18) . . ?
N2 B1 N1 123.77(18) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C6 C5 111.3(2) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1551
_database_code_depnum_ccdc_archive 'CCDC 1511357'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H32 B Cl2 N3 Ni P2, 2(C H Cl3)'
_chemical_formula_sum            'C32 H34 B Cl8 N3 Ni P2'
_chemical_formula_weight         875.68
_chemical_melting_point          ?
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'
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'
Ni Ni 0.3393 1.1124 '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'

_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                   9.9895(10)
_cell_length_b                   12.2230(12)
_cell_length_c                   16.8174(17)
_cell_angle_alpha                90.040(5)
_cell_angle_beta                 103.664(5)
_cell_angle_gamma                106.259(5)
_cell_volume                     1910.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0503 before and 0.0398 after correction. The Ratio of minimum to maximum transmission is 0.9124. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism-like'
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44643
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.670
_diffrn_reflns_theta_min         2.777
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7097
_reflns_number_total             8797
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.027
_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)+(0.0350P)²+1.3985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Cl63)=Sof(Cl64)=Sof(H61A)=1-FVAR(1)
 Sof(Cl65)=Sof(Cl62)=Sof(H61)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C51(H51), C61(H61), C61(H61A)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_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
Ni1 Ni 0.64308(2) 0.14691(2) 0.23094(2) 0.01872(7) Uani 1 1 d . . . . .
Cl1 Cl 0.47504(5) 0.10649(5) 0.30019(3) 0.03016(12) Uani 1 1 d . . . . .
Cl2 Cl 0.51368(6) 0.23212(5) 0.14112(3) 0.03271(12) Uani 1 1 d . . . . .
P1 P 0.77080(5) 0.06876(4) 0.32210(3) 0.01785(10) Uani 1 1 d . . . . .
P2 P 0.81580(5) 0.21344(4) 0.17280(3) 0.01769(10) Uani 1 1 d . . . . .
N1 N 0.88883(17) 0.01117(13) 0.29483(9) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.95004(16) 0.15323(12) 0.18899(9) 0.0185(3) Uani 1 1 d . . . . .
N3 N 1.05700(17) -0.00568(13) 0.21183(10) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.9289(2) -0.08204(19) 0.34371(14) 0.0323(5) Uani 1 1 d . . . . .
H1A H 0.862227 -0.156830 0.318950 0.039 Uiso 1 1 calc R . . . .
H1B H 0.919145 -0.072206 0.400306 0.039 Uiso 1 1 calc R . . . .
C2 C 1.0818(2) -0.08094(19) 0.34640(13) 0.0316(5) Uani 1 1 d . . . . .
H2A H 1.149120 -0.008274 0.374592 0.038 Uiso 1 1 calc R . . . .
H2B H 1.104737 -0.144408 0.378044 0.038 Uiso 1 1 calc R . . . .
C3 C 1.1013(2) -0.09336(17) 0.26096(13) 0.0276(4) Uani 1 1 d . . . . .
H3A H 1.203528 -0.086054 0.263689 0.033 Uiso 1 1 calc R . . . .
H3B H 1.042879 -0.169937 0.235032 0.033 Uiso 1 1 calc R . . . .
C4 C 1.1186(2) 0.01338(17) 0.14044(12) 0.0257(4) Uani 1 1 d . . . . .
H4A H 1.090726 -0.059547 0.106677 0.031 Uiso 1 1 calc R . . . .
H4B H 1.224824 0.039028 0.159268 0.031 Uiso 1 1 calc R . . . .
C5 C 1.0681(2) 0.10177(17) 0.08842(12) 0.0268(4) Uani 1 1 d . . . . .
H5A H 0.970886 0.066388 0.052691 0.032 Uiso 1 1 calc R . . . .
H5B H 1.134391 0.132252 0.053019 0.032 Uiso 1 1 calc R . . . .
C6 C 1.0644(2) 0.19793(16) 0.14419(13) 0.0245(4) Uani 1 1 d . . . . .
H6A H 1.159005 0.227923 0.183878 0.029 Uiso 1 1 calc R . . . .
H6B H 1.043932 0.261071 0.111244 0.029 Uiso 1 1 calc R . . . .
C11 C 0.6613(2) -0.04975(16) 0.36529(11) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.5850(2) -0.14816(18) 0.31421(13) 0.0312(5) Uani 1 1 d . . . . .
H12 H 0.592894 -0.152350 0.259155 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4981(3) -0.2396(2) 0.34351(16) 0.0413(6) Uani 1 1 d . . . . .
H13 H 0.446706 -0.306844 0.308715 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4855(3) -0.2334(2) 0.42368(16) 0.0440(6) Uani 1 1 d . . . . .
H14 H 0.425580 -0.296484 0.443657 0.053 Uiso 1 1 calc R . . . .
C15 C 0.5598(3) -0.1362(2) 0.47444(14) 0.0393(5) Uani 1 1 d . . . . .
H15 H 0.550587 -0.132038 0.529224 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6482(2) -0.04403(18) 0.44545(12) 0.0287(4) Uani 1 1 d . . . . .
H16 H 0.699719 0.022908 0.480537 0.034 Uiso 1 1 calc R . . . .
C21 C 0.8734(2) 0.17554(16) 0.40655(11) 0.0218(4) Uani 1 1 d . . . . .
C22 C 1.0196(2) 0.18959(18) 0.43933(12) 0.0281(4) Uani 1 1 d . . . . .
H22 H 1.065074 0.139923 0.420100 0.034 Uiso 1 1 calc R . . . .
C23 C 1.0992(2) 0.2760(2) 0.50003(13) 0.0340(5) Uani 1 1 d . . . . .
H23 H 1.198634 0.284906 0.522421 0.041 Uiso 1 1 calc R . . . .
C24 C 1.0338(3) 0.34856(19) 0.52768(14) 0.0368(5) Uani 1 1 d . . . . .
H24 H 1.088430 0.407693 0.569010 0.044 Uiso 1 1 calc R . . . .
C25 C 0.8891(3) 0.33576(19) 0.49556(14) 0.0368(5) Uani 1 1 d . . . . .
H25 H 0.844546 0.385974 0.514976 0.044 Uiso 1 1 calc R . . . .
C26 C 0.8085(2) 0.24962(18) 0.43494(13) 0.0292(4) Uani 1 1 d . . . . .
H26 H 0.709181 0.241241 0.412841 0.035 Uiso 1 1 calc R . . . .
C31 C 0.7646(2) 0.21612(17) 0.06136(11) 0.0244(4) Uani 1 1 d . . . . .
C32 C 0.6798(2) 0.11420(19) 0.01661(13) 0.0305(5) Uani 1 1 d . . . . .
H32 H 0.644922 0.048795 0.044504 0.037 Uiso 1 1 calc R . . . .
C33 C 0.6462(3) 0.1078(2) -0.06847(14) 0.0416(6) Uani 1 1 d . . . . .
H33 H 0.587862 0.038158 -0.098582 0.050 Uiso 1 1 calc R . . . .
C34 C 0.6968(3) 0.2018(3) -0.10939(14) 0.0489(7) Uani 1 1 d . . . . .
H34 H 0.673730 0.196766 -0.167663 0.059 Uiso 1 1 calc R . . . .
C35 C 0.7804(3) 0.3026(3) -0.06636(15) 0.0526(7) Uani 1 1 d . . . . .
H35 H 0.814847 0.367392 -0.094972 0.063 Uiso 1 1 calc R . . . .
C36 C 0.8153(3) 0.3108(2) 0.01927(14) 0.0399(6) Uani 1 1 d . . . . .
H36 H 0.873613 0.380814 0.048800 0.048 Uiso 1 1 calc R . . . .
C41 C 0.9005(2) 0.36099(15) 0.21448(11) 0.0214(4) Uani 1 1 d . . . . .
C42 C 0.8405(3) 0.44905(18) 0.18971(15) 0.0365(5) Uani 1 1 d . . . . .
H42 H 0.752153 0.433563 0.149125 0.044 Uiso 1 1 calc R . . . .
C43 C 0.9097(3) 0.55941(19) 0.22424(16) 0.0438(6) Uani 1 1 d . . . . .
H43 H 0.869142 0.619487 0.206426 0.053 Uiso 1 1 calc R . . . .
C44 C 1.0367(3) 0.58283(18) 0.28415(15) 0.0376(5) Uani 1 1 d . . . . .
H44 H 1.084093 0.658854 0.306989 0.045 Uiso 1 1 calc R . . . .
C45 C 1.0944(2) 0.49592(18) 0.31067(14) 0.0338(5) Uani 1 1 d . . . . .
H45 H 1.180524 0.511509 0.353010 0.041 Uiso 1 1 calc R . . . .
C46 C 1.0272(2) 0.38510(17) 0.27581(12) 0.0257(4) Uani 1 1 d . . . . .
H46 H 1.068310 0.325476 0.294079 0.031 Uiso 1 1 calc R . . . .
B1 B 0.9631(2) 0.05147(17) 0.23110(12) 0.0177(4) Uani 1 1 d . . . . .
Cl51 Cl 0.55959(8) 0.60203(7) 0.10638(6) 0.0703(2) Uani 1 1 d . . . . .
Cl52 Cl 0.75210(9) 0.82538(6) 0.10378(5) 0.0615(2) Uani 1 1 d . . . . .
Cl53 Cl 0.76795(11) 0.63488(7) 0.00984(5) 0.0718(2) Uani 1 1 d . . . . .
C51 C 0.6527(3) 0.6964(2) 0.04611(15) 0.0450(6) Uani 1 1 d . . . . .
H51 H 0.581530 0.712351 -0.001838 0.054 Uiso 1 1 calc R . . . .
Cl65 Cl 0.3644(7) 0.3477(6) 0.3801(5) 0.064(2) Uani 0.50(4) 1 d . . P A 1
Cl62 Cl 0.6433(8) 0.4743(9) 0.3275(5) 0.0833(14) Uani 0.50(4) 1 d . . P A 1
Cl63 Cl 0.6356(11) 0.4702(8) 0.3544(19) 0.113(4) Uani 0.50(4) 1 d . . P A 2
Cl64 Cl 0.397(3) 0.3707(19) 0.3880(8) 0.113(3) Uani 0.50(4) 1 d . . P A 2
Cl61 Cl 0.37025(7) 0.45607(5) 0.22815(4) 0.04370(15) Uani 1 1 d . . . . .
C61 C 0.4645(3) 0.3880(2) 0.30387(16) 0.0414(6) Uani 1 1 d . . . . .
H61 H 0.463924 0.315141 0.276570 0.050 Uiso 0.50(4) 1 calc R . P A 1
H61A H 0.467125 0.313229 0.281181 0.050 Uiso 0.50(4) 1 calc R . P 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
Ni1 Cl1 2.2086(6) . ?
Ni1 Cl2 2.2071(6) . ?
Ni1 P1 2.1565(5) . ?
Ni1 P2 2.1463(5) . ?
P1 N1 1.6781(16) . ?
P1 C11 1.8199(19) . ?
P1 C21 1.8253(19) . ?
P2 N2 1.6716(16) . ?
P2 C31 1.8254(19) . ?
P2 C41 1.8230(19) . ?
N1 C1 1.495(2) . ?
N1 B1 1.454(3) . ?
N2 C6 1.493(2) . ?
N2 B1 1.454(2) . ?
N3 C3 1.456(2) . ?
N3 C4 1.464(2) . ?
N3 B1 1.408(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.508(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.511(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C12 1.393(3) . ?
C11 C16 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.395(3) . ?
C21 C26 1.394(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C31 C32 1.394(3) . ?
C31 C36 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(3) . ?
C36 H36 0.9500 . ?
C41 C42 1.391(3) . ?
C41 C46 1.388(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 H46 0.9500 . ?
Cl51 C51 1.752(2) . ?
Cl52 C51 1.754(3) . ?
Cl53 C51 1.755(3) . ?
C51 H51 1.0000 . ?
Cl65 C61 1.793(8) . ?
Cl62 C61 1.752(8) . ?
Cl63 C61 1.733(8) . ?
Cl64 C61 1.692(10) . ?
Cl61 C61 1.753(3) . ?
C61 H61 1.0000 . ?
C61 H61A 1.0000 . ?

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
Cl2 Ni1 Cl1 90.44(2) . . ?
P1 Ni1 Cl1 88.78(2) . . ?
P1 Ni1 Cl2 177.86(2) . . ?
P2 Ni1 Cl1 170.78(2) . . ?
P2 Ni1 Cl2 87.54(2) . . ?
P2 Ni1 P1 92.91(2) . . ?
N1 P1 Ni1 118.96(6) . . ?
N1 P1 C11 102.51(9) . . ?
N1 P1 C21 106.57(9) . . ?
C11 P1 Ni1 112.56(7) . . ?
C11 P1 C21 107.04(9) . . ?
C21 P1 Ni1 108.46(6) . . ?
N2 P2 Ni1 118.24(6) . . ?
N2 P2 C31 103.49(8) . . ?
N2 P2 C41 104.85(8) . . ?
C31 P2 Ni1 116.11(7) . . ?
C41 P2 Ni1 106.14(6) . . ?
C41 P2 C31 107.04(9) . . ?
C1 N1 P1 117.70(13) . . ?
B1 N1 P1 124.51(13) . . ?
B1 N1 C1 117.62(16) . . ?
C6 N2 P2 116.67(12) . . ?
B1 N2 P2 129.47(13) . . ?
B1 N2 C6 113.18(15) . . ?
C3 N3 C4 112.32(15) . . ?
B1 N3 C3 122.93(16) . . ?
B1 N3 C4 124.74(16) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.19(17) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.81(18) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N3 C3 C2 109.97(16) . . ?
N3 C3 H3A 109.7 . . ?
N3 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
N3 C4 C5 111.87(16) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C4 C5 C6 109.07(16) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C6 C5 108.97(15) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C12 C11 P1 117.81(15) . . ?
C16 C11 P1 122.60(15) . . ?
C16 C11 C12 119.56(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C22 C21 P1 120.63(15) . . ?
C26 C21 P1 120.03(15) . . ?
C26 C21 C22 119.18(18) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 H26 120.0 . . ?
C32 C31 P2 117.25(15) . . ?
C36 C31 P2 123.62(16) . . ?
C36 C31 C32 118.91(19) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.9(2) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P2 122.77(15) . . ?
C46 C41 P2 118.29(14) . . ?
C46 C41 C42 118.89(18) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.45(19) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N1 B1 N2 122.20(17) . . ?
N3 B1 N1 119.52(17) . . ?
N3 B1 N2 118.20(17) . . ?
Cl51 C51 Cl52 110.03(15) . . ?
Cl51 C51 Cl53 110.06(14) . . ?
Cl51 C51 H51 108.9 . . ?
Cl52 C51 Cl53 109.98(14) . . ?
Cl52 C51 H51 108.9 . . ?
Cl53 C51 H51 108.9 . . ?
Cl65 C61 H61 106.2 . . ?
Cl62 C61 Cl65 122.8(4) . . ?
Cl62 C61 Cl61 105.5(4) . . ?
Cl62 C61 H61 106.2 . . ?
Cl63 C61 Cl61 115.0(7) . . ?
Cl63 C61 H61A 110.9 . . ?
Cl64 C61 Cl63 96(2) . . ?
Cl64 C61 Cl61 112.5(4) . . ?
Cl64 C61 H61A 110.9 . . ?
Cl61 C61 Cl65 108.8(2) . . ?
Cl61 C61 H61 106.2 . . ?
Cl61 C61 H61A 110.9 . . ?

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
Ni1 P1 N1 C1 -154.62(13) . . . . ?
Ni1 P1 N1 B1 30.34(17) . . . . ?
Ni1 P1 C11 C12 68.09(18) . . . . ?
Ni1 P1 C11 C16 -109.99(17) . . . . ?
Ni1 P1 C21 C22 -133.61(14) . . . . ?
Ni1 P1 C21 C26 41.70(17) . . . . ?
Ni1 P2 N2 C6 177.02(11) . . . . ?
Ni1 P2 N2 B1 7.21(18) . . . . ?
Ni1 P2 C31 C32 -53.04(17) . . . . ?
Ni1 P2 C31 C36 132.55(18) . . . . ?
Ni1 P2 C41 C42 -76.78(18) . . . . ?
Ni1 P2 C41 C46 100.61(15) . . . . ?
P1 N1 C1 C2 -148.80(15) . . . . ?
P1 N1 B1 N2 5.2(3) . . . . ?
P1 N1 B1 N3 -178.20(13) . . . . ?
P1 C11 C12 C13 -178.67(19) . . . . ?
P1 C11 C16 C15 178.21(18) . . . . ?
P1 C21 C22 C23 175.84(16) . . . . ?
P1 C21 C26 C25 -175.79(17) . . . . ?
P2 N2 C6 C5 -118.79(15) . . . . ?
P2 N2 B1 N1 -26.3(3) . . . . ?
P2 N2 B1 N3 157.03(14) . . . . ?
P2 C31 C32 C33 -175.04(17) . . . . ?
P2 C31 C36 C35 174.6(2) . . . . ?
P2 C41 C42 C43 179.48(19) . . . . ?
P2 C41 C46 C45 -178.74(16) . . . . ?
N1 P1 C11 C12 -60.91(18) . . . . ?
N1 P1 C11 C16 121.02(18) . . . . ?
N1 P1 C21 C22 -4.43(18) . . . . ?
N1 P1 C21 C26 170.89(15) . . . . ?
N1 C1 C2 C3 -57.9(2) . . . . ?
N2 P2 C31 C32 78.23(17) . . . . ?
N2 P2 C31 C36 -96.2(2) . . . . ?
N2 P2 C41 C42 157.32(18) . . . . ?
N2 P2 C41 C46 -25.29(17) . . . . ?
N3 C4 C5 C6 40.1(2) . . . . ?
C1 N1 B1 N2 -169.89(17) . . . . ?
C1 N1 B1 N3 6.8(3) . . . . ?
C1 C2 C3 N3 54.7(2) . . . . ?
C3 N3 C4 C5 178.16(16) . . . . ?
C3 N3 B1 N1 -9.7(3) . . . . ?
C3 N3 B1 N2 167.12(17) . . . . ?
C4 N3 C3 C2 159.75(17) . . . . ?
C4 N3 B1 N1 168.97(17) . . . . ?
C4 N3 B1 N2 -14.2(3) . . . . ?
C4 C5 C6 N2 -66.9(2) . . . . ?
C6 N2 B1 N1 163.62(17) . . . . ?
C6 N2 B1 N3 -13.1(2) . . . . ?
C11 P1 N1 C1 -29.73(17) . . . . ?
C11 P1 N1 B1 155.23(15) . . . . ?
C11 P1 C21 C22 104.70(16) . . . . ?
C11 P1 C21 C26 -79.98(18) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 0.3(4) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C21 P1 N1 C1 82.55(16) . . . . ?
C21 P1 N1 B1 -92.49(16) . . . . ?
C21 P1 C11 C12 -172.84(16) . . . . ?
C21 P1 C11 C16 9.1(2) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
C31 P2 N2 C6 47.03(15) . . . . ?
C31 P2 N2 B1 -122.78(17) . . . . ?
C31 P2 C41 C42 47.8(2) . . . . ?
C31 P2 C41 C46 -134.79(16) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C36 C31 C32 C33 -0.4(3) . . . . ?
C41 P2 N2 C6 -65.02(15) . . . . ?
C41 P2 N2 B1 125.17(16) . . . . ?
C41 P2 C31 C32 -171.33(15) . . . . ?
C41 P2 C31 C36 14.3(2) . . . . ?
C41 C42 C43 C44 -1.1(4) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C43 C44 C45 C46 1.7(4) . . . . ?
C44 C45 C46 C41 -0.7(3) . . . . ?
C46 C41 C42 C43 2.1(3) . . . . ?
B1 N1 C1 C2 26.6(3) . . . . ?
B1 N2 C6 C5 52.7(2) . . . . ?
B1 N3 C3 C2 -21.5(3) . . . . ?
B1 N3 C4 C5 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1630
_database_code_depnum_ccdc_archive 'CCDC 1511358'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H35 B N3 Ni O2 P2, Cl'
_chemical_formula_sum            'C30 H35 B Cl N3 Ni O2 P2'
_chemical_formula_weight         636.52
_chemical_melting_point          ?
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   13.8071(14)
_cell_length_b                   11.3545(11)
_cell_length_c                   20.486(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.374(5)
_cell_angle_gamma                90
_cell_volume                     3081.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10298
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.8281
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20425
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.378
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4011
_reflns_number_total             5637
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      0.881
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O1-H1 = O2-H2
 0.85 with sigma of 0.01
 N3-H3
 0.93 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.94093(3) 0.95755(3) 0.54457(2) 0.02380(15) Uani 1 1 d . . . . .
Cl1 Cl 0.89376(8) 1.23756(8) 0.72152(5) 0.0475(3) Uani 1 1 d . . . . .
P1 P 0.78507(6) 0.94907(7) 0.53561(4) 0.0224(2) Uani 1 1 d . . . . .
P2 P 0.97979(6) 0.86597(7) 0.63816(4) 0.0225(2) Uani 1 1 d . . . . .
O1 O 1.07512(18) 0.9600(2) 0.53751(12) 0.0405(6) Uani 1 1 d D . . . .
H1 H 1.1297(17) 0.952(4) 0.5684(15) 0.064(14) Uiso 1 1 d D . . . .
O2 O 0.74965(18) 0.78100(19) 0.68578(11) 0.0335(6) Uani 1 1 d D . . . .
H2 H 0.705(2) 0.791(4) 0.7067(19) 0.067(14) Uiso 1 1 d D . . . .
N1 N 0.74320(19) 0.9409(2) 0.60277(12) 0.0265(6) Uani 1 1 d . . . . .
N2 N 0.90897(19) 0.8765(2) 0.69038(12) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.7783(2) 0.9917(2) 0.72608(13) 0.0297(6) Uani 1 1 d D . . . .
H3 H 0.815(2) 1.0564(18) 0.7187(15) 0.025(8) Uiso 1 1 d D . . . .
C1 C 0.6341(2) 0.9637(3) 0.59338(17) 0.0328(8) Uani 1 1 d . . . . .
H1A H 0.6007 0.8909 0.6025 0.039 Uiso 1 1 calc R . . . .
H1B H 0.6016 0.9882 0.5459 0.039 Uiso 1 1 calc R . . . .
C2 C 0.6227(3) 1.0601(3) 0.64191(18) 0.0386(9) Uani 1 1 d . . . . .
H2A H 0.6539 1.1335 0.6312 0.046 Uiso 1 1 calc R . . . .
H2B H 0.5500 1.0756 0.6355 0.046 Uiso 1 1 calc R . . . .
C3 C 0.6717(3) 1.0265(3) 0.71508(17) 0.0353(8) Uani 1 1 d . . . . .
H3A H 0.6684 1.0941 0.7449 0.042 Uiso 1 1 calc R . . . .
H3B H 0.6341 0.9602 0.7277 0.042 Uiso 1 1 calc R . . . .
C4 C 0.8253(3) 0.9608(3) 0.79869(16) 0.0368(8) Uani 1 1 d . . . . .
H4A H 0.7909 0.8911 0.8109 0.044 Uiso 1 1 calc R . . . .
H4B H 0.8174 1.0272 0.8281 0.044 Uiso 1 1 calc R . . . .
C5 C 0.9366(3) 0.9341(3) 0.81042(16) 0.0389(9) Uani 1 1 d . . . . .
H5A H 0.9721 1.0070 0.8039 0.047 Uiso 1 1 calc R . . . .
H5B H 0.9657 0.9076 0.8580 0.047 Uiso 1 1 calc R . . . .
C6 C 0.9540(3) 0.8400(3) 0.76252(15) 0.0335(8) Uani 1 1 d . . . . .
H6A H 1.0274 0.8267 0.7710 0.040 Uiso 1 1 calc R . . . .
H6B H 0.9230 0.7651 0.7711 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7239(2) 1.0789(3) 0.49006(15) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.7523(3) 1.1867(3) 0.52204(19) 0.0414(9) Uani 1 1 d . . . . .
H12 H 0.8026 1.1894 0.5646 0.050 Uiso 1 1 calc R . . . .
C13 C 0.7077(3) 1.2902(3) 0.4922(2) 0.0569(11) Uani 1 1 d . . . . .
H13 H 0.7269 1.3635 0.5144 0.068 Uiso 1 1 calc R . . . .
C14 C 0.6350(3) 1.2864(4) 0.4297(2) 0.0608(12) Uani 1 1 d . . . . .
H14 H 0.6046 1.3572 0.4090 0.073 Uiso 1 1 calc R . . . .
C15 C 0.6068(3) 1.1807(4) 0.3977(2) 0.0491(10) Uani 1 1 d . . . . .
H15 H 0.5563 1.1786 0.3552 0.059 Uiso 1 1 calc R . . . .
C16 C 0.6514(3) 1.0769(3) 0.42693(16) 0.0372(8) Uani 1 1 d . . . . .
H16 H 0.6327 1.0041 0.4039 0.045 Uiso 1 1 calc R . . . .
C21 C 0.7392(2) 0.8221(3) 0.48167(15) 0.0283(7) Uani 1 1 d . . . . .
C22 C 0.7590(3) 0.8091(3) 0.41852(16) 0.0398(9) Uani 1 1 d . . . . .
H22 H 0.7904 0.8714 0.4011 0.048 Uiso 1 1 calc R . . . .
C23 C 0.7333(3) 0.7070(3) 0.38168(18) 0.0468(10) Uani 1 1 d . . . . .
H23 H 0.7468 0.6990 0.3389 0.056 Uiso 1 1 calc R . . . .
C24 C 0.6882(3) 0.6167(3) 0.40656(19) 0.0474(10) Uani 1 1 d . . . . .
H24 H 0.6702 0.5465 0.3808 0.057 Uiso 1 1 calc R . . . .
C25 C 0.6689(3) 0.6270(3) 0.46859(19) 0.0494(10) Uani 1 1 d . . . . .
H25 H 0.6378 0.5638 0.4854 0.059 Uiso 1 1 calc R . . . .
C26 C 0.6946(3) 0.7291(3) 0.50669(17) 0.0376(8) Uani 1 1 d . . . . .
H26 H 0.6817 0.7355 0.5497 0.045 Uiso 1 1 calc R . . . .
C31 C 1.1005(2) 0.9301(3) 0.68508(14) 0.0251(7) Uani 1 1 d . . . . .
C32 C 1.1942(2) 0.8790(3) 0.69410(14) 0.0279(7) Uani 1 1 d . . . . .
H32 H 1.1991 0.8019 0.6772 0.033 Uiso 1 1 calc R . . . .
C33 C 1.2816(3) 0.9399(3) 0.72793(16) 0.0354(8) Uani 1 1 d . . . . .
H33 H 1.3459 0.9048 0.7336 0.042 Uiso 1 1 calc R . . . .
C34 C 1.2744(3) 1.0508(3) 0.75298(16) 0.0363(9) Uani 1 1 d . . . . .
H34 H 1.3339 1.0920 0.7765 0.044 Uiso 1 1 calc R . . . .
C35 C 1.1811(3) 1.1024(3) 0.74414(17) 0.0377(8) Uani 1 1 d . . . . .
H35 H 1.1767 1.1790 0.7618 0.045 Uiso 1 1 calc R . . . .
C36 C 1.0945(3) 1.0438(3) 0.70997(16) 0.0308(8) Uani 1 1 d . . . . .
H36 H 1.0306 1.0804 0.7033 0.037 Uiso 1 1 calc R . . . .
B1 B 0.7946(3) 0.8889(3) 0.67362(17) 0.0270(8) Uani 1 1 d . . . . .
C41 C 1.0011(2) 0.7114(3) 0.62266(14) 0.0248(7) Uani 1 1 d . . . . .
C42 C 1.0639(3) 0.6744(3) 0.58429(15) 0.0331(8) Uani 1 1 d . . . . .
H42 H 1.0985 0.7312 0.5651 0.040 Uiso 1 1 calc R . . . .
C43 C 1.0767(3) 0.5562(3) 0.57377(17) 0.0377(9) Uani 1 1 d . . . . .
H43 H 1.1213 0.5322 0.5485 0.045 Uiso 1 1 calc R . . . .
C44 C 1.0253(3) 0.4723(3) 0.59955(18) 0.0425(9) Uani 1 1 d . . . . .
H44 H 1.0350 0.3910 0.5924 0.051 Uiso 1 1 calc R . . . .
C45 C 0.9594(3) 0.5070(3) 0.63597(17) 0.0416(9) Uani 1 1 d . . . . .
H45 H 0.9229 0.4498 0.6533 0.050 Uiso 1 1 calc R . . . .
C46 C 0.9473(3) 0.6258(3) 0.64690(15) 0.0319(8) Uani 1 1 d . . . . .
H46 H 0.9015 0.6495 0.6714 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
Ni1 Ni1 2.9333(7) 3_776 ?
Ni1 P1 2.1099(9) . ?
Ni1 P2 2.1131(8) . ?
Ni1 O1 1.882(2) 3_776 ?
Ni1 O1 1.899(2) . ?
P1 N1 1.638(2) . ?
P1 C11 1.821(3) . ?
P1 C21 1.819(3) . ?
P2 N2 1.645(2) . ?
P2 C31 1.825(3) . ?
P2 C41 1.822(3) . ?
O1 Ni1 1.882(2) 3_776 ?
O1 H1 0.841(10) . ?
O2 H2 0.846(10) . ?
O2 B1 1.427(4) . ?
N1 C1 1.486(4) . ?
N1 B1 1.542(4) . ?
N2 C6 1.491(4) . ?
N2 B1 1.525(4) . ?
N3 H3 0.926(10) . ?
N3 C3 1.479(4) . ?
N3 C4 1.488(4) . ?
N3 B1 1.644(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.515(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C12 1.391(5) . ?
C11 C16 1.394(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C21 C22 1.403(4) . ?
C21 C26 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(5) . ?
C26 H26 0.9500 . ?
C31 C32 1.382(4) . ?
C31 C36 1.399(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(5) . ?
C36 H36 0.9500 . ?
C41 C42 1.390(4) . ?
C41 C46 1.396(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(5) . ?
C46 H46 0.9500 . ?

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 Ni1 Ni1 133.90(3) . 3_776 ?
P1 Ni1 P2 92.77(3) . . ?
P2 Ni1 Ni1 133.09(3) . 3_776 ?
O1 Ni1 Ni1 39.33(7) 3_776 3_776 ?
O1 Ni1 Ni1 38.92(7) . 3_776 ?
O1 Ni1 P1 170.84(8) . . ?
O1 Ni1 P1 94.85(8) 3_776 . ?
O1 Ni1 P2 172.37(8) 3_776 . ?
O1 Ni1 P2 94.17(7) . . ?
O1 Ni1 O1 78.25(11) 3_776 . ?
N1 P1 Ni1 121.48(10) . . ?
N1 P1 C11 104.70(14) . . ?
N1 P1 C21 108.67(14) . . ?
C11 P1 Ni1 108.80(10) . . ?
C21 P1 Ni1 105.15(11) . . ?
C21 P1 C11 107.39(15) . . ?
N2 P2 Ni1 120.61(10) . . ?
N2 P2 C31 104.53(13) . . ?
N2 P2 C41 109.73(13) . . ?
C31 P2 Ni1 104.01(9) . . ?
C41 P2 Ni1 109.15(9) . . ?
C41 P2 C31 107.95(14) . . ?
Ni1 O1 Ni1 101.75(11) 3_776 . ?
Ni1 O1 H1 125(3) 3_776 . ?
Ni1 O1 H1 129(3) . . ?
B1 O2 H2 113(3) . . ?
C1 N1 P1 117.8(2) . . ?
C1 N1 B1 111.7(2) . . ?
B1 N1 P1 129.4(2) . . ?
C6 N2 P2 117.8(2) . . ?
C6 N2 B1 111.4(2) . . ?
B1 N2 P2 128.9(2) . . ?
C3 N3 H3 109(2) . . ?
C3 N3 C4 110.5(2) . . ?
C3 N3 B1 113.8(3) . . ?
C4 N3 H3 104.3(19) . . ?
C4 N3 B1 112.6(3) . . ?
B1 N3 H3 106.0(19) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.3(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.6(3) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N3 C3 C2 111.6(3) . . ?
N3 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
N3 C4 C5 110.0(3) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N2 C6 C5 110.4(3) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C12 C11 P1 116.3(2) . . ?
C12 C11 C16 119.0(3) . . ?
C16 C11 P1 124.7(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C22 C21 P1 121.2(3) . . ?
C26 C21 P1 119.5(2) . . ?
C26 C21 C22 118.8(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C32 C31 P2 125.7(2) . . ?
C32 C31 C36 119.3(3) . . ?
C36 C31 P2 114.9(2) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
O2 B1 N1 112.7(3) . . ?
O2 B1 N2 110.8(3) . . ?
O2 B1 N3 110.5(2) . . ?
N1 B1 N3 103.4(2) . . ?
N2 B1 N1 114.8(3) . . ?
N2 B1 N3 104.0(2) . . ?
C42 C41 P2 123.1(2) . . ?
C42 C41 C46 118.1(3) . . ?
C46 C41 P2 118.7(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(3) . . ?
C46 C45 H45 120.3 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.3(3) . . ?
C45 C46 H46 119.3 . . ?

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
Ni1 P1 N1 C1 165.78(18) . . . . ?
Ni1 P1 N1 B1 -27.7(3) . . . . ?
Ni1 P1 C11 C12 -64.2(3) . . . . ?
Ni1 P1 C11 C16 116.3(3) . . . . ?
Ni1 P1 C21 C22 -51.9(3) . . . . ?
Ni1 P1 C21 C26 120.1(3) . . . . ?
Ni1 P2 N2 C6 -162.64(19) . . . . ?
Ni1 P2 N2 B1 34.5(3) . . . . ?
Ni1 P2 C31 C32 -102.9(2) . . . . ?
Ni1 P2 C31 C36 73.4(2) . . . . ?
Ni1 P2 C41 C42 50.4(3) . . . . ?
Ni1 P2 C41 C46 -125.7(2) . . . . ?
P1 N1 C1 C2 -125.3(2) . . . . ?
P1 N1 B1 O2 -108.3(3) . . . . ?
P1 N1 B1 N2 19.7(4) . . . . ?
P1 N1 B1 N3 132.4(2) . . . . ?
P1 C11 C12 C13 -178.2(3) . . . . ?
P1 C11 C16 C15 177.7(3) . . . . ?
P1 C21 C22 C23 173.0(3) . . . . ?
P1 C21 C26 C25 -173.3(3) . . . . ?
P2 Ni1 O1 Ni1 -179.16(10) . . . 3_776 ?
P2 N2 C6 C5 130.8(3) . . . . ?
P2 N2 B1 O2 105.6(3) . . . . ?
P2 N2 B1 N1 -23.4(4) . . . . ?
P2 N2 B1 N3 -135.7(2) . . . . ?
P2 C31 C32 C33 176.5(2) . . . . ?
P2 C31 C36 C35 -177.8(2) . . . . ?
P2 C41 C42 C43 -179.5(2) . . . . ?
P2 C41 C46 C45 179.2(3) . . . . ?
O1 Ni1 O1 Ni1 -0.003(1) 3_776 . . 3_776 ?
N1 P1 C11 C12 67.1(3) . . . . ?
N1 P1 C11 C16 -112.4(3) . . . . ?
N1 P1 C21 C22 176.6(3) . . . . ?
N1 P1 C21 C26 -11.4(3) . . . . ?
N1 C1 C2 C3 -59.3(4) . . . . ?
N2 P2 C31 C32 129.8(3) . . . . ?
N2 P2 C31 C36 -53.9(2) . . . . ?
N2 P2 C41 C42 -175.4(2) . . . . ?
N2 P2 C41 C46 8.5(3) . . . . ?
N3 C4 C5 C6 -54.5(4) . . . . ?
C1 N1 B1 O2 58.8(3) . . . . ?
C1 N1 B1 N2 -173.2(3) . . . . ?
C1 N1 B1 N3 -60.5(3) . . . . ?
C1 C2 C3 N3 53.8(4) . . . . ?
C3 N3 C4 C5 -175.8(3) . . . . ?
C3 N3 B1 O2 -66.0(3) . . . . ?
C3 N3 B1 N1 54.8(3) . . . . ?
C3 N3 B1 N2 175.1(2) . . . . ?
C4 N3 C3 C2 179.2(3) . . . . ?
C4 N3 B1 O2 60.7(4) . . . . ?
C4 N3 B1 N1 -178.5(3) . . . . ?
C4 N3 B1 N2 -58.2(3) . . . . ?
C4 C5 C6 N2 57.7(4) . . . . ?
C6 N2 B1 O2 -58.1(3) . . . . ?
C6 N2 B1 N1 172.9(3) . . . . ?
C6 N2 B1 N3 60.6(3) . . . . ?
C11 P1 N1 C1 42.3(3) . . . . ?
C11 P1 N1 B1 -151.2(3) . . . . ?
C11 P1 C21 C22 63.9(3) . . . . ?
C11 P1 C21 C26 -124.2(3) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C11 C16 C15 -1.8(5) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C11 1.5(5) . . . . ?
C16 C11 C12 C13 1.3(5) . . . . ?
C21 P1 N1 C1 -72.2(2) . . . . ?
C21 P1 N1 B1 94.3(3) . . . . ?
C21 P1 C11 C12 -177.5(3) . . . . ?
C21 P1 C11 C16 3.0(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C21 C26 C25 -1.2(5) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C21 0.6(6) . . . . ?
C26 C21 C22 C23 1.0(5) . . . . ?
C31 P2 N2 C6 -46.3(3) . . . . ?
C31 P2 N2 B1 150.9(3) . . . . ?
C31 P2 C41 C42 -62.1(3) . . . . ?
C31 P2 C41 C46 121.9(2) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C31 C36 C35 -1.2(5) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 C31 1.2(5) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
B1 N1 C1 C2 65.9(3) . . . . ?
B1 N2 C6 C5 -63.5(3) . . . . ?
B1 N3 C3 C2 -53.0(4) . . . . ?
B1 N3 C4 C5 55.7(4) . . . . ?
C41 P2 N2 C6 69.2(3) . . . . ?
C41 P2 N2 B1 -93.6(3) . . . . ?
C41 P2 C31 C32 13.0(3) . . . . ?
C41 P2 C31 C36 -170.7(2) . . . . ?
C41 C42 C43 C44 1.7(5) . . . . ?
C42 C41 C46 C45 3.0(5) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C44 C45 C46 C41 -0.8(5) . . . . ?
C46 C41 C42 C43 -3.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1621
_database_code_depnum_ccdc_archive 'CCDC 1550914'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H40 B Cl2 N3 Ni P2'
_chemical_formula_sum            'C18 H40 B Cl2 N3 Ni P2'
_chemical_formula_weight         500.89
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'
Ni Ni 0.3393 1.1124 '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                   12.6274(13)
_cell_length_b                   10.9057(11)
_cell_length_c                   17.6347(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.618(5)
_cell_angle_gamma                90
_cell_volume                     2378.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.490
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0541 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.8986.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14551
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2138
_reflns_number_total             2444
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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         0.320
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.035
_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)+(0.0232P)²+2.9825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C13(H13A,H13B,
 H13C)
;
_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
Ni1 Ni 0.5000 0.05335(3) 0.2500 0.01466(9) Uani 1 2 d S T P . .
P1 P 0.54698(3) 0.18442(4) 0.34045(2) 0.01357(10) Uani 1 1 d . . . . .
Cl1 Cl 0.56367(4) -0.08163(4) 0.17664(3) 0.02891(12) Uani 1 1 d . . . . .
N2 N 0.5000 0.52460(17) 0.2500 0.0165(4) Uani 1 2 d S T P . .
N1 N 0.56709(11) 0.33031(12) 0.31476(8) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.64567(14) 0.40926(15) 0.36795(11) 0.0217(4) Uani 1 1 d . . . . .
H1A H 0.7076 0.4289 0.3435 0.026 Uiso 1 1 calc R . . . .
H1B H 0.6736 0.3642 0.4166 0.026 Uiso 1 1 calc R . . . .
C3 C 0.55591(15) 0.60116(15) 0.31349(10) 0.0213(4) Uani 1 1 d . . . . .
H3A H 0.5069 0.6673 0.3237 0.026 Uiso 1 1 calc R . . . .
H3B H 0.6196 0.6398 0.2985 0.026 Uiso 1 1 calc R . . . .
C2 C 0.59210(15) 0.52687(15) 0.38603(10) 0.0234(4) Uani 1 1 d . . . . .
H2A H 0.5289 0.5072 0.4092 0.028 Uiso 1 1 calc R . . . .
H2B H 0.6437 0.5754 0.4241 0.028 Uiso 1 1 calc R . . . .
C11 C 0.68278(14) 0.12807(16) 0.38790(10) 0.0214(4) Uani 1 1 d . . . . .
H11 H 0.7126 0.1879 0.4297 0.026 Uiso 1 1 calc R . . . .
C21 C 0.46742(15) 0.18676(16) 0.41714(10) 0.0227(4) Uani 1 1 d . . . . .
H21 H 0.4559 0.0993 0.4304 0.027 Uiso 1 1 calc R . . . .
C12 C 0.75937(15) 0.12760(19) 0.33113(12) 0.0307(5) Uani 1 1 d . . . . .
H12A H 0.7340 0.0680 0.2899 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.8322 0.1050 0.3585 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.7611 0.2095 0.3085 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.52069(18) 0.24998(19) 0.49257(11) 0.0342(5) Uani 1 1 d . . . . .
H22A H 0.5926 0.2148 0.5114 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.4761 0.2378 0.5314 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.5275 0.3379 0.4832 0.051 Uiso 1 1 calc GR . . . .
B1 B 0.5000 0.3950(2) 0.2500 0.0144(5) Uani 1 2 d S T P . .
C23 C 0.35583(17) 0.2404(2) 0.38463(13) 0.0398(5) Uani 1 1 d . . . . .
H23A H 0.3634 0.3261 0.3699 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.3113 0.2362 0.4241 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.3212 0.1932 0.3390 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.68055(17) 0.00288(19) 0.42646(12) 0.0349(5) Uani 1 1 d . . . . .
H13A H 0.6314 0.0058 0.4629 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.7535 -0.0182 0.4544 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.6554 -0.0593 0.3868 0.052 Uiso 1 1 calc GR . . . .


_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
Ni1 P1 2.1349(5) 2_655 ?
Ni1 P1 2.1349(5) . ?
Ni1 Cl1 2.2149(5) 2_655 ?
Ni1 Cl1 2.2150(5) . ?
P1 N1 1.6874(13) . ?
P1 C11 1.8549(17) . ?
P1 C21 1.8403(18) . ?
N2 C3 1.460(2) . ?
N2 C3 1.460(2) 2_655 ?
N2 B1 1.413(3) . ?
N1 C1 1.494(2) . ?
N1 B1 1.4594(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.505(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.526(3) . ?
C11 C13 1.528(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.529(3) . ?
C21 C23 1.527(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B1 N1 1.4594(18) 2_655 ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 Ni1 P1 95.94(3) 2_655 . ?
P1 Ni1 Cl1 143.359(18) . . ?
P1 Ni1 Cl1 95.022(18) . 2_655 ?
P1 Ni1 Cl1 95.023(18) 2_655 . ?
P1 Ni1 Cl1 143.358(18) 2_655 2_655 ?
Cl1 Ni1 Cl1 96.69(3) 2_655 . ?
N1 P1 Ni1 117.70(5) . . ?
N1 P1 C11 104.96(7) . . ?
N1 P1 C21 108.55(7) . . ?
C11 P1 Ni1 101.99(6) . . ?
C21 P1 Ni1 116.60(6) . . ?
C21 P1 C11 105.36(8) . . ?
C3 N2 C3 110.23(18) . 2_655 ?
B1 N2 C3 124.89(9) . 2_655 ?
B1 N2 C3 124.89(9) . . ?
C1 N1 P1 119.46(11) . . ?
B1 N1 P1 124.81(12) . . ?
B1 N1 C1 114.85(14) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.63(14) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C2 111.17(14) . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 C1 110.43(15) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
P1 C11 H11 107.0 . . ?
C12 C11 P1 110.83(12) . . ?
C12 C11 H11 107.0 . . ?
C12 C11 C13 111.10(16) . . ?
C13 C11 P1 113.49(13) . . ?
C13 C11 H11 107.0 . . ?
P1 C21 H21 106.6 . . ?
C22 C21 P1 115.86(13) . . ?
C22 C21 H21 106.6 . . ?
C23 C21 P1 109.18(13) . . ?
C23 C21 H21 106.6 . . ?
C23 C21 C22 111.42(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 B1 N1 118.91(10) . 2_655 ?
N2 B1 N1 118.91(10) . . ?
N1 B1 N1 122.2(2) . 2_655 ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1538
_database_code_depnum_ccdc_archive 'CCDC 1511356'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2016-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H32 B N3 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H36 B Cl4 N3 P2'
_chemical_formula_weight         677.19
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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                   22.219(2)
_cell_length_b                   13.6886(14)
_cell_length_c                   13.9571(14)
_cell_angle_alpha                90
_cell_angle_beta                 127.323(5)
_cell_angle_gamma                90
_cell_volume                     3375.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39293
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.032
_diffrn_reflns_theta_min         3.079
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3379
_reflns_number_total             4062
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.050
_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)+(0.0362P)²+3.1561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26)
;
_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
P1 P 0.09227(2) 0.56765(2) 0.34126(3) 0.02102(9) Uani 1 1 d . . . . .
N1 N 0.06196(6) 0.45961(8) 0.26449(10) 0.0228(2) Uani 1 1 d . . . . .
N2 N 0.000000 0.30452(12) 0.250000 0.0257(3) Uani 1 2 d S T P . .
B1 B 0.000000 0.40812(16) 0.250000 0.0217(4) Uani 1 2 d S T P . .
C1 C 0.11233(8) 0.39927(11) 0.25233(13) 0.0284(3) Uani 1 1 d . . . . .
H1A H 0.158577 0.436693 0.280943 0.034 Uiso 1 1 calc R . . . .
H1B H 0.086163 0.382586 0.166529 0.034 Uiso 1 1 calc R . . . .
C2 C 0.13379(9) 0.30638(11) 0.32569(14) 0.0332(3) Uani 1 1 d . . . . .
H2A H 0.159023 0.323184 0.411199 0.040 Uiso 1 1 calc R . . . .
H2B H 0.169813 0.268144 0.321147 0.040 Uiso 1 1 calc R . . . .
C3 C 0.06366(9) 0.24533(11) 0.27811(15) 0.0325(3) Uani 1 1 d . . . . .
H3A H 0.048738 0.210509 0.204472 0.039 Uiso 1 1 calc R . . . .
H3B H 0.075885 0.195668 0.339094 0.039 Uiso 1 1 calc R . . . .
C11 C 0.18655(7) 0.53411(10) 0.47848(12) 0.0221(3) Uani 1 1 d . . . . .
C12 C 0.25469(8) 0.53063(11) 0.49350(13) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.256662 0.554091 0.431394 0.033 Uiso 1 1 calc R . . . .
C13 C 0.31960(8) 0.49306(11) 0.59871(14) 0.0336(3) Uani 1 1 d . . . . .
H13 H 0.365640 0.491231 0.608027 0.040 Uiso 1 1 calc R . . . .
C14 C 0.31773(9) 0.45830(11) 0.68997(14) 0.0346(4) Uani 1 1 d . . . . .
H14 H 0.362199 0.432298 0.761406 0.042 Uiso 1 1 calc R . . . .
C15 C 0.25086(9) 0.46159(11) 0.67672(14) 0.0337(3) Uani 1 1 d . . . . .
H15 H 0.249117 0.437226 0.738729 0.040 Uiso 1 1 calc R . . . .
C16 C 0.18633(8) 0.50054(11) 0.57273(13) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.141029 0.504454 0.565467 0.033 Uiso 1 1 calc R . . . .
C21 C 0.11452(7) 0.64078(10) 0.25701(12) 0.0224(3) Uani 1 1 d . . . . .
C22 C 0.16520(8) 0.71908(10) 0.31274(13) 0.0289(3) Uani 1 1 d . . . . .
H22 H 0.192705 0.728706 0.397010 0.035 Uiso 1 1 calc R . . . .
C23 C 0.17595(9) 0.78285(11) 0.24714(15) 0.0355(4) Uani 1 1 d . . . . .
H23 H 0.210991 0.835175 0.286582 0.043 Uiso 1 1 calc R . . . .
C24 C 0.13561(10) 0.77014(12) 0.12422(15) 0.0384(4) Uani 1 1 d . . . . .
H24 H 0.143039 0.813614 0.079180 0.046 Uiso 1 1 calc R . . . .
C25 C 0.08445(9) 0.69417(12) 0.06691(14) 0.0357(4) Uani 1 1 d . . . . .
H25 H 0.056402 0.685896 -0.017660 0.043 Uiso 1 1 calc R . . . .
C26 C 0.07390(8) 0.62978(11) 0.13269(13) 0.0279(3) Uani 1 1 d . . . . .
H26 H 0.038653 0.577735 0.092556 0.033 Uiso 1 1 calc R . . . .
C31 C 0.05492(11) 0.17853(14) 0.91068(17) 0.0471(4) Uani 1 1 d . . . . .
H31A H 0.014445 0.228498 0.873708 0.057 Uiso 1 1 calc R . . . .
H31B H 0.071905 0.172214 0.859770 0.057 Uiso 1 1 calc R . . . .
Cl1 Cl 0.13105(3) 0.21729(4) 1.05495(4) 0.05474(14) Uani 1 1 d . . . . .
Cl2 Cl 0.01836(4) 0.06683(5) 0.91402(7) 0.0811(2) Uani 1 1 d . . . . .


_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
P1 N1 1.7069(12) . ?
P1 C11 1.8446(14) . ?
P1 C21 1.8260(14) . ?
N1 B1 1.4475(15) . ?
N1 C1 1.4811(17) . ?
N2 B1 1.418(3) . ?
N2 C3 1.4624(17) . ?
N2 C3 1.4624(17) 2 ?
B1 N1 1.4475(15) 2 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.521(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C12 1.3977(19) . ?
C11 C16 1.3962(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C21 C22 1.3999(19) . ?
C21 C26 1.3960(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(2) . ?
C26 H26 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 Cl1 1.7514(19) . ?
C31 Cl2 1.745(2) . ?

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 P1 C11 101.75(6) . . ?
N1 P1 C21 103.21(6) . . ?
C21 P1 C11 102.98(6) . . ?
B1 N1 P1 119.30(10) . . ?
B1 N1 C1 115.67(12) . . ?
C1 N1 P1 121.14(9) . . ?
B1 N2 C3 123.65(8) . . ?
B1 N2 C3 123.65(8) . 2 ?
C3 N2 C3 112.70(16) 2 . ?
N1 B1 N1 121.72(18) 2 . ?
N2 B1 N1 119.14(9) . . ?
N2 B1 N1 119.14(9) . 2 ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.89(12) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C3 110.27(12) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
N2 C3 C2 112.39(12) . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C12 C11 P1 127.54(11) . . ?
C16 C11 P1 114.18(10) . . ?
C16 C11 C12 118.02(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.45(14) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.56(14) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.70(14) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.87(14) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.37(14) . . ?
C15 C16 H16 119.3 . . ?
C22 C21 P1 120.17(11) . . ?
C26 C21 P1 121.18(11) . . ?
C26 C21 C22 117.99(13) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.17(14) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.90(15) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.97(15) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.21(14) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.74(14) . . ?
C25 C26 H26 119.6 . . ?
H31A C31 H31B 107.9 . . ?
Cl1 C31 H31A 109.2 . . ?
Cl1 C31 H31B 109.2 . . ?
Cl2 C31 H31A 109.2 . . ?
Cl2 C31 H31B 109.2 . . ?
Cl2 C31 Cl1 112.06(11) . . ?

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
P1 N1 B1 N1 34.45(6) . . . 2 ?
P1 N1 B1 N2 -145.55(6) . . . . ?
P1 N1 C1 C2 110.64(12) . . . . ?
P1 C11 C12 C13 -172.57(12) . . . . ?
P1 C11 C16 C15 172.29(12) . . . . ?
P1 C21 C22 C23 -172.03(12) . . . . ?
P1 C21 C26 C25 171.55(12) . . . . ?
N1 P1 C11 C12 84.07(13) . . . . ?
N1 P1 C11 C16 -89.84(11) . . . . ?
N1 P1 C21 C22 -157.14(11) . . . . ?
N1 P1 C21 C26 32.34(12) . . . . ?
N1 C1 C2 C3 62.55(15) . . . . ?
B1 N1 C1 C2 -46.99(15) . . . . ?
B1 N2 C3 C2 8.77(15) . . . . ?
C1 N1 B1 N1 -167.49(12) . . . 2 ?
C1 N1 B1 N2 12.51(12) . . . . ?
C1 C2 C3 N2 -42.97(17) . . . . ?
C3 N2 B1 N1 -172.46(9) . . . 2 ?
C3 N2 B1 N1 -172.46(9) 2 . . . ?
C3 N2 B1 N1 7.54(9) . . . . ?
C3 N2 B1 N1 7.54(9) 2 . . 2 ?
C3 N2 C3 C2 -171.23(15) 2 . . . ?
C11 P1 N1 B1 111.25(10) . . . . ?
C11 P1 N1 C1 -45.58(12) . . . . ?
C11 P1 C21 C22 -51.55(12) . . . . ?
C11 P1 C21 C26 137.92(11) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C12 C11 C16 C15 -2.2(2) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C14 C15 C16 C11 2.0(2) . . . . ?
C16 C11 C12 C13 1.1(2) . . . . ?
C21 P1 N1 B1 -142.22(9) . . . . ?
C21 P1 N1 C1 60.95(12) . . . . ?
C21 P1 C11 C12 -22.64(14) . . . . ?
C21 P1 C11 C16 163.45(10) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C21 0.1(2) . . . . ?
C26 C21 C22 C23 -1.2(2) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1611
_database_code_depnum_ccdc_archive 'CCDC 1550919'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H40 B N3 P2'
_chemical_formula_sum            'C18 H40 B N3 P2'
_chemical_formula_weight         371.28
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6254(9)
_cell_length_b                   15.2128(15)
_cell_length_c                   17.6220(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.400(5)
_cell_angle_gamma                90
_cell_volume                     2266.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0598 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.9536.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular prism-like'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52481
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4130
_reflns_number_total             5424
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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         0.399
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.021
_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)+(0.0463P)²+0.6963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C6(H6A,H6B), C1(H1A,H1B), C5(H5A,H5B)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C43(H43A,H43B,
 H43C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C22(H22A,H22B,H22C), C42(H42A,
 H42B,H42C)
;
_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
P1 P 0.42727(4) 0.78469(2) 0.63985(2) 0.02190(10) Uani 1 1 d . . . . .
P2 P 0.17269(4) 0.80754(2) 0.48226(2) 0.02155(10) Uani 1 1 d . . . . .
N2 N 0.23529(14) 0.70021(8) 0.48361(7) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.31508(15) 0.69076(8) 0.63005(7) 0.0254(3) Uani 1 1 d . . . . .
N3 N 0.24548(16) 0.55718(8) 0.55084(7) 0.0311(3) Uani 1 1 d . . . . .
C11 C 0.34043(18) 0.85329(10) 0.70938(8) 0.0269(3) Uani 1 1 d . . . . .
H11 H 0.3853 0.8336 0.7634 0.032 Uiso 1 1 calc R . . . .
C21 C 0.61433(18) 0.74550(10) 0.70327(9) 0.0290(3) Uani 1 1 d . . . . .
H21 H 0.5890 0.7195 0.7515 0.035 Uiso 1 1 calc R . . . .
C31 C 0.28408(19) 0.86456(11) 0.41595(9) 0.0315(4) Uani 1 1 d . . . . .
H31 H 0.2277 0.8549 0.3613 0.038 Uiso 1 1 calc R . . . .
C41 C -0.02659(18) 0.79809(11) 0.41860(10) 0.0343(4) Uani 1 1 d . . . . .
H41 H -0.0159 0.7658 0.3705 0.041 Uiso 1 1 calc R . . . .
C3 C 0.2389(2) 0.50435(11) 0.61880(10) 0.0384(4) Uani 1 1 d . . . . .
H3A H 0.3429 0.4763 0.6379 0.046 Uiso 1 1 calc R . . . .
H3B H 0.1589 0.4573 0.6051 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3881(2) 0.94898(11) 0.70012(11) 0.0413(4) Uani 1 1 d . . . . .
H13A H 0.5036 0.9535 0.7099 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.3468 0.9859 0.7372 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.3443 0.9688 0.6473 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.16056(19) 0.84704(13) 0.69537(10) 0.0393(4) Uani 1 1 d . . . . .
H12A H 0.1157 0.8664 0.6426 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.1210 0.8847 0.7325 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.1295 0.7860 0.7021 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.2354(2) 0.50732(11) 0.47954(10) 0.0407(4) Uani 1 1 d . . . . .
H4A H 0.1246 0.4889 0.4600 0.049 Uiso 1 1 calc R . . . .
H4B H 0.3016 0.4538 0.4897 0.049 Uiso 1 1 calc R . . . .
C2 C 0.1960(2) 0.56207(11) 0.68139(10) 0.0379(4) Uani 1 1 d . . . . .
H2A H 0.0879 0.5857 0.6639 0.046 Uiso 1 1 calc R . . . .
H2B H 0.1971 0.5267 0.7287 0.046 Uiso 1 1 calc R . . . .
C6 C 0.2066(2) 0.64991(11) 0.41049(9) 0.0357(4) Uani 1 1 d . . . . .
H6A H 0.2429 0.6848 0.3699 0.043 Uiso 1 1 calc R . . . .
H6B H 0.0917 0.6395 0.3936 0.043 Uiso 1 1 calc R . . . .
C1 C 0.3122(2) 0.63709(11) 0.69956(9) 0.0368(4) Uani 1 1 d . . . . .
H1A H 0.2823 0.6746 0.7403 0.044 Uiso 1 1 calc R . . . .
H1B H 0.4192 0.6133 0.7197 0.044 Uiso 1 1 calc R . . . .
C23 C 0.7304(2) 0.82127(13) 0.72511(11) 0.0450(5) Uani 1 1 d . . . . .
H23A H 0.7414 0.8535 0.6783 0.068 Uiso 1 1 calc GR . . . .
H23B H 0.8337 0.7980 0.7504 0.068 Uiso 1 1 calc GR . . . .
H23C H 0.6908 0.8610 0.7607 0.068 Uiso 1 1 calc GR . . . .
B1 B 0.26547(19) 0.64998(11) 0.55474(9) 0.0234(3) Uani 1 1 d . . . . .
C5 C 0.2916(2) 0.56336(12) 0.41965(10) 0.0448(5) Uani 1 1 d . . . . .
H5A H 0.4068 0.5736 0.4356 0.054 Uiso 1 1 calc R . . . .
H5B H 0.2724 0.5321 0.3694 0.054 Uiso 1 1 calc R . . . .
C43 C -0.1002(2) 0.88782(13) 0.39583(13) 0.0534(5) Uani 1 1 d . . . . .
H43A H -0.1000 0.9228 0.4426 0.080 Uiso 1 1 calc GR . . . .
H43B H -0.2092 0.8801 0.3676 0.080 Uiso 1 1 calc GR . . . .
H43C H -0.0386 0.9183 0.3627 0.080 Uiso 1 1 calc GR . . . .
C32 C 0.4536(2) 0.83113(14) 0.42465(11) 0.0441(5) Uani 1 1 d . . . . .
H32A H 0.5101 0.8403 0.4780 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.5073 0.8634 0.3892 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.4522 0.7683 0.4123 0.066 Uiso 1 1 calc GR . . . .
C33 C 0.2857(2) 0.96342(13) 0.43361(12) 0.0519(5) Uani 1 1 d . . . . .
H33A H 0.1767 0.9852 0.4259 0.078 Uiso 1 1 calc GR . . . .
H33B H 0.3424 0.9946 0.3988 0.078 Uiso 1 1 calc GR . . . .
H33C H 0.3388 0.9735 0.4874 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.6870(2) 0.67448(13) 0.65978(12) 0.0474(5) Uani 1 1 d . . . . .
H22A H 0.6104 0.6269 0.6451 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.7825 0.6511 0.6933 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.7146 0.6999 0.6131 0.071 Uiso 1 1 calc GR . . . .
C42 C -0.1317(2) 0.74435(14) 0.46134(14) 0.0559(6) Uani 1 1 d . . . . .
H42A H -0.0809 0.6878 0.4771 0.084 Uiso 1 1 calc GR . . . .
H42B H -0.2343 0.7341 0.4271 0.084 Uiso 1 1 calc GR . . . .
H42C H -0.1475 0.7766 0.5073 0.084 Uiso 1 1 calc GR . . . .


_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
P1 N1 1.7153(13) . ?
P1 C11 1.8745(15) . ?
P1 C21 1.8695(15) . ?
P2 N2 1.7184(12) . ?
P2 C31 1.8669(15) . ?
P2 C41 1.8632(16) . ?
N2 C6 1.4768(18) . ?
N2 B1 1.447(2) . ?
N1 C1 1.4763(18) . ?
N1 B1 1.451(2) . ?
N3 C3 1.453(2) . ?
N3 C4 1.456(2) . ?
N3 B1 1.422(2) . ?
C11 H11 1.0000 . ?
C11 C13 1.530(2) . ?
C11 C12 1.525(2) . ?
C21 H21 1.0000 . ?
C21 C23 1.525(2) . ?
C21 C22 1.529(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.527(2) . ?
C31 C33 1.535(3) . ?
C41 H41 1.0000 . ?
C41 C43 1.525(2) . ?
C41 C42 1.526(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.512(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.509(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.511(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.500(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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 P1 C11 103.84(7) . . ?
N1 P1 C21 101.40(7) . . ?
C21 P1 C11 101.30(7) . . ?
N2 P2 C31 104.54(7) . . ?
N2 P2 C41 100.66(7) . . ?
C41 P2 C31 100.76(7) . . ?
C6 N2 P2 118.84(10) . . ?
B1 N2 P2 121.06(10) . . ?
B1 N2 C6 116.91(13) . . ?
C1 N1 P1 118.61(10) . . ?
B1 N1 P1 120.45(10) . . ?
B1 N1 C1 118.18(13) . . ?
C3 N3 C4 114.70(13) . . ?
B1 N3 C3 122.24(13) . . ?
B1 N3 C4 123.02(13) . . ?
P1 C11 H11 109.0 . . ?
C13 C11 P1 108.04(11) . . ?
C13 C11 H11 109.0 . . ?
C12 C11 P1 112.62(11) . . ?
C12 C11 H11 109.0 . . ?
C12 C11 C13 109.15(14) . . ?
P1 C21 H21 109.1 . . ?
C23 C21 P1 110.84(11) . . ?
C23 C21 H21 109.1 . . ?
C23 C21 C22 110.29(14) . . ?
C22 C21 P1 108.45(11) . . ?
C22 C21 H21 109.1 . . ?
P2 C31 H31 108.8 . . ?
C32 C31 P2 112.55(11) . . ?
C32 C31 H31 108.8 . . ?
C32 C31 C33 109.63(15) . . ?
C33 C31 P2 108.26(11) . . ?
C33 C31 H31 108.8 . . ?
P2 C41 H41 108.6 . . ?
C43 C41 P2 112.07(12) . . ?
C43 C41 H41 108.6 . . ?
C43 C41 C42 110.63(15) . . ?
C42 C41 P2 108.15(12) . . ?
C42 C41 H41 108.6 . . ?
N3 C3 H3A 109.8 . . ?
N3 C3 H3B 109.8 . . ?
N3 C3 C2 109.58(13) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
N3 C4 C5 109.67(14) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 C3 110.21(14) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
N2 C6 C5 111.52(13) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
N1 C1 C2 111.16(13) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 B1 N1 122.46(14) . . ?
N3 B1 N2 118.88(13) . . ?
N3 B1 N1 118.66(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 C4 110.69(15) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1715
_database_code_depnum_ccdc_archive 'CCDC 1550918'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H38 B Cl2 N3 O P2 Pd'
_chemical_formula_sum            'C33 H38 B Cl2 N3 O P2 Pd'
_chemical_formula_weight         742.71
_chemical_melting_point          ?
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'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8193(11)
_cell_length_b                   22.229(2)
_cell_length_c                   14.5574(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.787(5)
_cell_angle_gamma                90
_cell_volume                     3273.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0416 before and 0.0358 after correction.
The Ratio of minimum to maximum transmission is 0.9331.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular prism-like'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7507
_reflns_number_total             8150
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+1.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          
'Several low angle reflectionas were omitted due to beam stop shadowing effects'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   mixed
_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 0.65946(2) 0.65766(2) 0.12958(2) 0.01623(4) Uani 1 1 d . . . . .
Cl1 Cl 0.49332(4) 0.66466(2) -0.02755(3) 0.03468(10) Uani 1 1 d . . . . .
Cl2 Cl 0.82011(4) 0.66612(2) 0.05405(3) 0.03627(10) Uani 1 1 d . . . . .
P1 P 0.49651(3) 0.65296(2) 0.18939(2) 0.01574(7) Uani 1 1 d . . . . .
P2 P 0.82291(3) 0.64738(2) 0.27499(2) 0.01583(7) Uani 1 1 d . . . . .
O1 O 0.65714(10) 0.57415(4) 0.44196(7) 0.01964(19) Uani 1 1 d . . . . .
N1 N 0.53207(11) 0.64414(5) 0.30884(8) 0.0169(2) Uani 1 1 d . . . . .
N2 N 0.78824(11) 0.64255(5) 0.37676(8) 0.0176(2) Uani 1 1 d . . . . .
N3 N 0.66159(12) 0.67819(6) 0.48340(8) 0.0195(2) Uani 1 1 d . . . . .
H3 H 0.6629(18) 0.7150(9) 0.4641(13) 0.029(5) Uiso 1 1 d . . . . .
C1 C 0.41338(14) 0.63772(7) 0.33743(10) 0.0228(3) Uani 1 1 d . . . . .
H1A H 0.408697 0.596006 0.359792 0.027 Uiso 1 1 calc R . . . .
H1B H 0.332742 0.645359 0.279426 0.027 Uiso 1 1 calc R . . . .
C2 C 0.41781(15) 0.68119(7) 0.41881(11) 0.0269(3) Uani 1 1 d . . . . .
H2A H 0.414737 0.722892 0.394237 0.032 Uiso 1 1 calc R . . . .
H2B H 0.338701 0.674920 0.436825 0.032 Uiso 1 1 calc R . . . .
C3 C 0.54019(15) 0.67357(7) 0.50921(10) 0.0248(3) Uani 1 1 d . . . . .
H3A H 0.542156 0.705003 0.557888 0.030 Uiso 1 1 calc R . . . .
H3B H 0.537968 0.633839 0.539303 0.030 Uiso 1 1 calc R . . . .
C4 C 0.78118(15) 0.66962(7) 0.57408(10) 0.0257(3) Uani 1 1 d . . . . .
H4A H 0.776932 0.629745 0.603097 0.031 Uiso 1 1 calc R . . . .
H4B H 0.782577 0.700768 0.623052 0.031 Uiso 1 1 calc R . . . .
C5 C 0.90593(15) 0.67387(8) 0.55053(11) 0.0285(3) Uani 1 1 d . . . . .
H5A H 0.982796 0.664210 0.610235 0.034 Uiso 1 1 calc R . . . .
H5B H 0.916626 0.715693 0.531212 0.034 Uiso 1 1 calc R . . . .
C6 C 0.90462(14) 0.63141(7) 0.46809(10) 0.0234(3) Uani 1 1 d . . . . .
H6A H 0.986884 0.636896 0.453899 0.028 Uiso 1 1 calc R . . . .
H6B H 0.902283 0.589313 0.489606 0.028 Uiso 1 1 calc R . . . .
C7 C 0.65132(16) 0.52185(6) 0.38440(12) 0.0266(3) Uani 1 1 d . . . . .
H7A H 0.739799 0.502930 0.404380 0.032 Uiso 1 1 calc R . . . .
H7B H 0.624032 0.533014 0.314155 0.032 Uiso 1 1 calc R . . . .
C8 C 0.55423(17) 0.47836(7) 0.39859(12) 0.0294(3) Uani 1 1 d . . . . .
H8 H 0.573085 0.461589 0.462145 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4449(2) 0.46199(8) 0.32878(15) 0.0396(4) Uani 1 1 d . . . . .
H9A H 0.422(2) 0.4773(11) 0.2627(18) 0.060(7) Uiso 1 1 d . . . . .
H9B H 0.384(2) 0.4320(11) 0.3377(18) 0.063(7) Uiso 1 1 d . . . . .
C11 C 0.38205(14) 0.59235(6) 0.12806(10) 0.0221(3) Uani 1 1 d . . . . .
C12 C 0.43521(16) 0.54096(7) 0.10095(11) 0.0266(3) Uani 1 1 d . . . . .
H12 H 0.525939 0.540534 0.108018 0.032 Uiso 1 1 calc R . . . .
C13 C 0.35771(19) 0.49037(8) 0.06376(12) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.395673 0.455720 0.046141 0.042 Uiso 1 1 calc R . . . .
C14 C 0.2253(2) 0.49071(9) 0.05254(14) 0.0421(4) Uani 1 1 d . . . . .
H14 H 0.172387 0.456062 0.028175 0.051 Uiso 1 1 calc R . . . .
C15 C 0.17013(18) 0.54164(9) 0.07691(14) 0.0404(4) Uani 1 1 d . . . . .
H15 H 0.078863 0.541958 0.068238 0.048 Uiso 1 1 calc R . . . .
C16 C 0.24698(15) 0.59246(8) 0.11403(12) 0.0302(3) Uani 1 1 d . . . . .
H16 H 0.207754 0.627292 0.129879 0.036 Uiso 1 1 calc R . . . .
C21 C 0.40454(13) 0.72343(6) 0.16149(10) 0.0181(2) Uani 1 1 d . . . . .
C22 C 0.29325(14) 0.73204(7) 0.07726(10) 0.0231(3) Uani 1 1 d . . . . .
H22 H 0.261276 0.700103 0.031589 0.028 Uiso 1 1 calc R . . . .
C23 C 0.22902(15) 0.78726(7) 0.06002(11) 0.0268(3) Uani 1 1 d . . . . .
H23 H 0.151707 0.792572 0.003475 0.032 Uiso 1 1 calc R . . . .
C24 C 0.27706(16) 0.83477(7) 0.12488(12) 0.0279(3) Uani 1 1 d . . . . .
H24 H 0.232951 0.872493 0.112502 0.033 Uiso 1 1 calc R . . . .
C25 C 0.38939(16) 0.82706(7) 0.20765(11) 0.0257(3) Uani 1 1 d . . . . .
H25 H 0.423232 0.859670 0.251598 0.031 Uiso 1 1 calc R . . . .
C26 C 0.45234(14) 0.77167(6) 0.22625(10) 0.0208(3) Uani 1 1 d . . . . .
H26 H 0.528691 0.766395 0.283529 0.025 Uiso 1 1 calc R . . . .
C31 C 0.91783(14) 0.58002(6) 0.26960(10) 0.0221(3) Uani 1 1 d . . . . .
C32 C 0.85008(17) 0.53321(7) 0.20947(12) 0.0307(3) Uani 1 1 d . . . . .
H32 H 0.759740 0.538405 0.169648 0.037 Uiso 1 1 calc R . . . .
C33 C 0.9123(2) 0.47894(8) 0.20664(15) 0.0441(5) Uani 1 1 d . . . . .
H33 H 0.864643 0.447518 0.164746 0.053 Uiso 1 1 calc R . . . .
C34 C 1.0431(2) 0.47063(9) 0.26458(15) 0.0482(5) Uani 1 1 d . . . . .
H34 H 1.085223 0.433295 0.263356 0.058 Uiso 1 1 calc R . . . .
C35 C 1.1129(2) 0.51670(9) 0.32447(15) 0.0453(5) Uani 1 1 d . . . . .
H35 H 1.203150 0.511075 0.364119 0.054 Uiso 1 1 calc R . . . .
C36 C 1.05126(16) 0.57120(8) 0.32675(13) 0.0332(4) Uani 1 1 d . . . . .
H36 H 1.100095 0.602818 0.367487 0.040 Uiso 1 1 calc R . . . .
C41 C 0.93676(13) 0.71063(6) 0.29671(10) 0.0190(3) Uani 1 1 d . . . . .
C42 C 1.04367(14) 0.71105(7) 0.26396(11) 0.0258(3) Uani 1 1 d . . . . .
H42 H 1.059034 0.677448 0.229119 0.031 Uiso 1 1 calc R . . . .
C43 C 1.12720(15) 0.76039(8) 0.28227(12) 0.0311(3) Uani 1 1 d . . . . .
H43 H 1.200202 0.760298 0.260462 0.037 Uiso 1 1 calc R . . . .
C44 C 1.10501(16) 0.80965(7) 0.33197(12) 0.0337(4) Uani 1 1 d . . . . .
H44 H 1.163656 0.842999 0.345197 0.040 Uiso 1 1 calc R . . . .
C45 C 0.99761(17) 0.81071(7) 0.36266(12) 0.0317(3) Uani 1 1 d . . . . .
H45 H 0.981576 0.845002 0.395743 0.038 Uiso 1 1 calc R . . . .
C46 C 0.91315(15) 0.76123(6) 0.34480(10) 0.0234(3) Uani 1 1 d . . . . .
H46 H 0.839170 0.761963 0.365479 0.028 Uiso 1 1 calc R . . . .
B1 B 0.65937(15) 0.63129(7) 0.39431(10) 0.0162(3) Uani 1 1 d . . . . .


_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 Cl1 2.3599(4) . ?
Pd1 Cl2 2.3710(4) . ?
Pd1 P1 2.2287(4) . ?
Pd1 P2 2.2369(4) . ?
P1 N1 1.6539(11) . ?
P1 C11 1.8334(14) . ?
P1 C21 1.8226(14) . ?
P2 N2 1.6557(12) . ?
P2 C31 1.8329(15) . ?
P2 C41 1.8215(14) . ?
O1 C7 1.4215(17) . ?
O1 B1 1.4515(17) . ?
N1 C1 1.4906(17) . ?
N1 B1 1.5200(18) . ?
N2 C6 1.4921(17) . ?
N2 B1 1.5247(18) . ?
N3 H3 0.867(19) . ?
N3 C3 1.4923(19) . ?
N3 C4 1.4969(18) . ?
N3 B1 1.6574(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.509(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.509(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.495(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.308(2) . ?
C9 H9A 0.97(2) . ?
C9 H9B 0.98(3) . ?
C11 C12 1.397(2) . ?
C11 C16 1.402(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(2) . ?
C16 H16 0.9500 . ?
C21 C22 1.3936(19) . ?
C21 C26 1.4000(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C26 H26 0.9500 . ?
C31 C32 1.390(2) . ?
C31 C36 1.401(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(2) . ?
C36 H36 0.9500 . ?
C41 C42 1.399(2) . ?
C41 C46 1.395(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(2) . ?
C46 H46 0.9500 . ?

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
Cl1 Pd1 Cl2 88.673(18) . . ?
P1 Pd1 Cl1 86.890(16) . . ?
P1 Pd1 Cl2 175.295(15) . . ?
P1 Pd1 P2 95.441(15) . . ?
P2 Pd1 Cl1 176.786(13) . . ?
P2 Pd1 Cl2 89.053(17) . . ?
N1 P1 Pd1 119.69(4) . . ?
N1 P1 C11 106.85(6) . . ?
N1 P1 C21 103.95(6) . . ?
C11 P1 Pd1 109.60(5) . . ?
C21 P1 Pd1 108.52(4) . . ?
C21 P1 C11 107.58(7) . . ?
N2 P2 Pd1 119.95(4) . . ?
N2 P2 C31 107.08(6) . . ?
N2 P2 C41 104.40(6) . . ?
C31 P2 Pd1 108.04(5) . . ?
C41 P2 Pd1 110.13(5) . . ?
C41 P2 C31 106.46(7) . . ?
C7 O1 B1 116.03(11) . . ?
C1 N1 P1 113.76(9) . . ?
C1 N1 B1 111.94(10) . . ?
B1 N1 P1 133.47(9) . . ?
C6 N2 P2 114.87(9) . . ?
C6 N2 B1 110.86(11) . . ?
B1 N2 P2 132.20(9) . . ?
C3 N3 H3 105.3(12) . . ?
C3 N3 C4 109.38(11) . . ?
C3 N3 B1 112.59(11) . . ?
C4 N3 H3 107.3(12) . . ?
C4 N3 B1 112.21(11) . . ?
B1 N3 H3 109.7(12) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.45(12) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.62(12) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N3 C3 C2 110.55(11) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 C5 110.77(12) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.43(12) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N2 C6 C5 111.61(12) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
O1 C7 C8 109.50(12) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8 118.0 . . ?
C9 C8 C7 123.96(16) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 H9A 121.1(14) . . ?
C8 C9 H9B 123.6(14) . . ?
H9A C9 H9B 115(2) . . ?
C12 C11 P1 117.62(11) . . ?
C12 C11 C16 118.20(14) . . ?
C16 C11 P1 123.96(11) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.24(15) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.81(16) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.81(16) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.70(17) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.19(16) . . ?
C15 C16 H16 119.9 . . ?
C22 C21 P1 123.16(11) . . ?
C22 C21 C26 118.98(13) . . ?
C26 C21 P1 117.79(10) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.07(14) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.44(14) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.90(14) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.88(14) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.68(13) . . ?
C25 C26 H26 119.7 . . ?
C32 C31 P2 117.41(11) . . ?
C32 C31 C36 118.12(14) . . ?
C36 C31 P2 124.33(12) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.08(16) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.08(17) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.91(17) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.12(17) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.68(16) . . ?
C35 C36 H36 119.7 . . ?
C42 C41 P2 122.41(11) . . ?
C46 C41 P2 118.45(11) . . ?
C46 C41 C42 119.11(13) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.10(15) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.41(15) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.31(14) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.72(16) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.32(15) . . ?
C45 C46 H46 119.8 . . ?
O1 B1 N1 113.06(11) . . ?
O1 B1 N2 113.26(11) . . ?
O1 B1 N3 100.05(10) . . ?
N1 B1 N2 116.67(11) . . ?
N1 B1 N3 106.24(10) . . ?
N2 B1 N3 105.53(10) . . ?

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
Pd1 P1 N1 C1 -176.19(8) . . . . ?
Pd1 P1 N1 B1 -7.71(15) . . . . ?
Pd1 P1 C11 C12 34.29(13) . . . . ?
Pd1 P1 C11 C16 -151.07(12) . . . . ?
Pd1 P1 C21 C22 92.34(12) . . . . ?
Pd1 P1 C21 C26 -84.85(11) . . . . ?
Pd1 P2 N2 C6 175.82(8) . . . . ?
Pd1 P2 N2 B1 14.02(14) . . . . ?
Pd1 P2 C31 C32 -30.76(13) . . . . ?
Pd1 P2 C31 C36 153.66(13) . . . . ?
Pd1 P2 C41 C42 -87.40(12) . . . . ?
Pd1 P2 C41 C46 90.31(11) . . . . ?
P1 N1 C1 C2 -128.45(11) . . . . ?
P1 N1 B1 O1 -116.65(13) . . . . ?
P1 N1 B1 N2 17.31(19) . . . . ?
P1 N1 B1 N3 134.59(11) . . . . ?
P1 C11 C12 C13 173.02(12) . . . . ?
P1 C11 C16 C15 -172.61(13) . . . . ?
P1 C21 C22 C23 -179.11(11) . . . . ?
P1 C21 C26 C25 177.97(11) . . . . ?
P2 N2 C6 C5 132.37(11) . . . . ?
P2 N2 B1 O1 113.05(13) . . . . ?
P2 N2 B1 N1 -20.82(19) . . . . ?
P2 N2 B1 N3 -138.49(11) . . . . ?
P2 C31 C32 C33 -175.26(15) . . . . ?
P2 C31 C36 C35 174.36(15) . . . . ?
P2 C41 C42 C43 179.87(11) . . . . ?
P2 C41 C46 C45 -179.82(11) . . . . ?
O1 C7 C8 C9 115.57(19) . . . . ?
N1 P1 C11 C12 -96.79(12) . . . . ?
N1 P1 C11 C16 77.85(14) . . . . ?
N1 P1 C21 C22 -139.25(12) . . . . ?
N1 P1 C21 C26 43.56(12) . . . . ?
N1 C1 C2 C3 -57.42(17) . . . . ?
N2 P2 C31 C32 99.73(13) . . . . ?
N2 P2 C31 C36 -75.84(15) . . . . ?
N2 P2 C41 C42 142.57(12) . . . . ?
N2 P2 C41 C46 -39.71(12) . . . . ?
N3 C4 C5 C6 -53.44(17) . . . . ?
C1 N1 B1 O1 51.99(15) . . . . ?
C1 N1 B1 N2 -174.05(11) . . . . ?
C1 N1 B1 N3 -56.77(14) . . . . ?
C1 C2 C3 N3 54.55(17) . . . . ?
C3 N3 C4 C5 179.86(13) . . . . ?
C3 N3 B1 O1 -62.99(13) . . . . ?
C3 N3 B1 N1 54.78(14) . . . . ?
C3 N3 B1 N2 179.26(11) . . . . ?
C4 N3 C3 C2 -179.22(12) . . . . ?
C4 N3 B1 O1 60.93(13) . . . . ?
C4 N3 B1 N1 178.70(11) . . . . ?
C4 N3 B1 N2 -56.82(14) . . . . ?
C4 C5 C6 N2 57.03(17) . . . . ?
C6 N2 B1 O1 -49.30(15) . . . . ?
C6 N2 B1 N1 176.83(11) . . . . ?
C6 N2 B1 N3 59.16(13) . . . . ?
C7 O1 B1 N1 65.84(15) . . . . ?
C7 O1 B1 N2 -69.72(15) . . . . ?
C7 O1 B1 N3 178.42(11) . . . . ?
C11 P1 N1 C1 -51.01(11) . . . . ?
C11 P1 N1 B1 117.47(13) . . . . ?
C11 P1 C21 C22 -26.17(14) . . . . ?
C11 P1 C21 C26 156.64(11) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C11 C16 C15 2.0(2) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C16 C11 C12 C13 -1.9(2) . . . . ?
C21 P1 N1 C1 62.59(11) . . . . ?
C21 P1 N1 B1 -128.92(13) . . . . ?
C21 P1 C11 C12 152.10(11) . . . . ?
C21 P1 C11 C16 -33.25(15) . . . . ?
C21 C22 C23 C24 1.8(2) . . . . ?
C22 C21 C26 C25 0.7(2) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C24 C25 C26 C21 0.8(2) . . . . ?
C26 C21 C22 C23 -2.0(2) . . . . ?
C31 P2 N2 C6 52.39(11) . . . . ?
C31 P2 N2 B1 -109.42(13) . . . . ?
C31 P2 C41 C42 29.49(14) . . . . ?
C31 P2 C41 C46 -152.80(11) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
C41 P2 N2 C6 -60.26(11) . . . . ?
C41 P2 N2 B1 137.94(13) . . . . ?
C41 P2 C31 C32 -149.04(12) . . . . ?
C41 P2 C31 C36 35.39(15) . . . . ?
C41 C42 C43 C44 -0.6(2) . . . . ?
C42 C41 C46 C45 -2.0(2) . . . . ?
C42 C43 C44 C45 -1.1(2) . . . . ?
C43 C44 C45 C46 1.2(2) . . . . ?
C44 C45 C46 C41 0.3(2) . . . . ?
C46 C41 C42 C43 2.2(2) . . . . ?
B1 O1 C7 C8 -136.77(13) . . . . ?
B1 N1 C1 C2 60.54(15) . . . . ?
B1 N2 C6 C5 -61.97(15) . . . . ?
B1 N3 C3 C2 -53.74(15) . . . . ?
B1 N3 C4 C5 54.16(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1691
_database_code_depnum_ccdc_archive 'CCDC 1550920'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H68 B2 F2 N6 Ni2 O2 P4, 2(Cl), 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H72 B2 Cl6 F2 N6 Ni2 O2 P4'
_chemical_formula_weight         1446.87
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'

_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                   12.3721(12)
_cell_length_b                   32.375(3)
_cell_length_c                   16.7696(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.629(5)
_cell_angle_gamma                90
_cell_volume                     6714.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0510 before and 0.0408 after correction. The Ratio of minimum to maximum transmission is 0.9505. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            107878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.926
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13529
_reflns_number_total             15831
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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         1.094
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         15831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+7.3900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          
'Several low angle reflectionas were omitted due to beam stop shadowing effects'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3), N6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C1(H1A,H1B), C51(H51A,
 H51B), C52(H52A,H52B), C2(H2A,H2B), C56(H56A,H56B), C54(H54A,H54B), C55(H55A,
 H55B), C53(H53A,H53B), C102(H10C,H10D), C101(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C66(H66), C72(H72), C65(H65), C36(H36), C64(H64), C96(H96),
 C63(H63), C73(H73), C76(H76), C75(H75), C42(H42), C95(H95), C46(H46), C12(H12),
  C32(H32), C74(H74), C92(H92), C33(H33), C43(H43), C94(H94), C34(H34),
 C26(H26), C45(H45), C35(H35), C82(H82), C24(H24), C86(H86), C16(H16), C13(H13),
  C44(H44), C93(H93), C22(H22), C25(H25), C83(H83), C23(H23), C14(H14),
 C84(H84), C15(H15), C85(H85)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.24804(2) 0.60151(2) 0.75665(2) 0.01732(6) Uani 1 1 d . . . . .
Ni2 Ni 0.31473(2) 0.64665(2) 0.61959(2) 0.01795(6) Uani 1 1 d . . . . .
P2 P 0.09267(4) 0.58938(2) 0.80309(3) 0.01703(10) Uani 1 1 d . . . . .
P3 P 0.45556(4) 0.64689(2) 0.54927(3) 0.01783(10) Uani 1 1 d . . . . .
P1 P 0.30904(4) 0.54708(2) 0.81409(3) 0.01978(10) Uani 1 1 d . . . . .
P4 P 0.23549(4) 0.68758(2) 0.53713(3) 0.02004(10) Uani 1 1 d . . . . .
Cl2 Cl 0.22648(4) 0.56998(2) 0.48914(3) 0.03354(12) Uani 1 1 d . . . . .
Cl1 Cl 0.28458(7) 0.64986(2) 1.03354(7) 0.0681(2) Uani 1 1 d . . . . .
Cl12 Cl 0.52485(11) 0.69878(4) 0.88559(6) 0.0953(4) Uani 1 1 d . . . . .
Cl13 Cl 0.53227(14) 0.68340(4) 0.18845(6) 0.1139(5) Uani 1 1 d . . . . .
F2 F 0.38789(11) 0.69122(4) 0.34360(7) 0.0306(3) Uani 1 1 d . . . . .
F1 F 0.11244(10) 0.50560(4) 0.95579(7) 0.0285(3) Uani 1 1 d . . . . .
Cl14 Cl 0.59743(12) 0.60890(4) 0.10801(11) 0.1213(5) Uani 1 1 d . . . . .
Cl11 Cl 0.31949(16) 0.74324(4) 0.86196(7) 0.1226(5) Uani 1 1 d . . . . .
O2 O 0.20749(13) 0.64923(5) 0.69797(9) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.37800(12) 0.61643(5) 0.70622(9) 0.0244(3) Uani 1 1 d . . . . .
N3 N 0.18102(14) 0.56433(6) 1.02789(10) 0.0254(4) Uani 1 1 d . . . . .
H3 H 0.2147 0.5921 1.0202 0.031 Uiso 1 1 calc R . . . .
N4 N 0.44155(13) 0.64642(5) 0.45115(10) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.27264(13) 0.53761(5) 0.90620(10) 0.0231(3) Uani 1 1 d . . . . .
N6 N 0.30346(15) 0.62443(6) 0.34664(10) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.2725 0.6039 0.3843 0.034 Uiso 1 1 calc R . . . .
N2 N 0.08443(13) 0.57244(5) 0.89546(9) 0.0216(3) Uani 1 1 d . . . . .
N5 N 0.25199(14) 0.68076(5) 0.44077(10) 0.0243(4) Uani 1 1 d . . . . .
C31 C 0.02536(15) 0.55317(6) 0.73578(12) 0.0213(4) Uani 1 1 d . . . . .
C62 C 0.49855(17) 0.56337(6) 0.56380(12) 0.0264(4) Uani 1 1 d . . . . .
H62 H 0.4238 0.5602 0.5507 0.032 Uiso 1 1 calc R . . . .
C61 C 0.54247(16) 0.60282(6) 0.57334(11) 0.0214(4) Uani 1 1 d . . . . .
C41 C 0.01221(15) 0.63636(6) 0.79896(11) 0.0207(4) Uani 1 1 d . . . . .
C71 C 0.53482(15) 0.69183(6) 0.57893(12) 0.0217(4) Uani 1 1 d . . . . .
C66 C 0.65158(17) 0.60682(7) 0.59488(13) 0.0276(4) Uani 1 1 d . . . . .
H66 H 0.6818 0.6334 0.6038 0.033 Uiso 1 1 calc R . . . .
C72 C 0.56763(17) 0.72037(7) 0.52288(14) 0.0308(5) Uani 1 1 d . . . . .
H72 H 0.5524 0.7157 0.4678 0.037 Uiso 1 1 calc R . . . .
C21 C 0.27870(16) 0.50270(6) 0.75101(13) 0.0255(4) Uani 1 1 d . . . . .
C65 C 0.71638(18) 0.57182(8) 0.60335(14) 0.0341(5) Uani 1 1 d . . . . .
H65 H 0.7910 0.5747 0.6172 0.041 Uiso 1 1 calc R . . . .
C81 C 0.27682(16) 0.74000(6) 0.56332(13) 0.0252(4) Uani 1 1 d . . . . .
C91 C 0.08936(16) 0.68747(7) 0.54830(13) 0.0264(4) Uani 1 1 d . . . . .
C36 C 0.03431(18) 0.55810(7) 0.65392(13) 0.0313(5) Uani 1 1 d . . . . .
H36 H 0.0704 0.5816 0.6335 0.038 Uiso 1 1 calc R . . . .
C5 C -0.0004(2) 0.59641(8) 1.01777(14) 0.0358(5) Uani 1 1 d . . . . .
H5A H 0.0296 0.6245 1.0107 0.043 Uiso 1 1 calc R . . . .
H5B H -0.0701 0.5991 1.0449 0.043 Uiso 1 1 calc R . . . .
C64 C 0.6729(2) 0.53316(7) 0.59182(14) 0.0352(5) Uani 1 1 d . . . . .
H64 H 0.7178 0.5094 0.5965 0.042 Uiso 1 1 calc R . . . .
C3 C 0.25651(19) 0.54004(8) 1.07995(13) 0.0352(5) Uani 1 1 d . . . . .
H3A H 0.2224 0.5134 1.0939 0.042 Uiso 1 1 calc R . . . .
H3B H 0.2718 0.5554 1.1300 0.042 Uiso 1 1 calc R . . . .
C96 C 0.03305(18) 0.65124(7) 0.52964(14) 0.0336(5) Uani 1 1 d . . . . .
H96 H 0.0712 0.6266 0.5179 0.040 Uiso 1 1 calc R . . . .
C63 C 0.5639(2) 0.52883(7) 0.57348(13) 0.0325(5) Uani 1 1 d . . . . .
H63 H 0.5336 0.5020 0.5674 0.039 Uiso 1 1 calc R . . . .
C4 C 0.07711(19) 0.57115(8) 1.06943(13) 0.0331(5) Uani 1 1 d . . . . .
H4A H 0.0918 0.5858 1.1205 0.040 Uiso 1 1 calc R . . . .
H4B H 0.0438 0.5442 1.0816 0.040 Uiso 1 1 calc R . . . .
C6 C -0.01998(17) 0.57667(7) 0.93673(13) 0.0298(5) Uani 1 1 d . . . . .
H6A H -0.0533 0.5491 0.9432 0.036 Uiso 1 1 calc R . . . .
H6B H -0.0704 0.5940 0.9042 0.036 Uiso 1 1 calc R . . . .
C73 C 0.6227(2) 0.75582(7) 0.54695(17) 0.0410(6) Uani 1 1 d . . . . .
H73 H 0.6451 0.7752 0.5082 0.049 Uiso 1 1 calc R . . . .
C76 C 0.55711(18) 0.69938(7) 0.66014(14) 0.0323(5) Uani 1 1 d . . . . .
H76 H 0.5346 0.6802 0.6993 0.039 Uiso 1 1 calc R . . . .
C1 C 0.34132(18) 0.51070(8) 0.95861(13) 0.0340(5) Uani 1 1 d . . . . .
H1A H 0.4111 0.5053 0.9331 0.041 Uiso 1 1 calc R . . . .
H1B H 0.3047 0.4839 0.9668 0.041 Uiso 1 1 calc R . . . .
C51 C 0.52808(18) 0.62917(7) 0.40139(13) 0.0323(5) Uani 1 1 d . . . . .
H51A H 0.5909 0.6211 0.4358 0.039 Uiso 1 1 calc R . . . .
H51B H 0.5523 0.6504 0.3633 0.039 Uiso 1 1 calc R . . . .
C75 C 0.6123(2) 0.73503(8) 0.68284(16) 0.0412(6) Uani 1 1 d . . . . .
H75 H 0.6277 0.7402 0.7378 0.049 Uiso 1 1 calc R . . . .
C11 C 0.45584(16) 0.55104(7) 0.82134(13) 0.0290(5) Uani 1 1 d . . . . .
C42 C 0.05256(19) 0.67121(7) 0.83868(14) 0.0326(5) Uani 1 1 d . . . . .
H42 H 0.1192 0.6697 0.8681 0.039 Uiso 1 1 calc R . . . .
C95 C -0.0797(2) 0.65151(9) 0.52845(17) 0.0449(6) Uani 1 1 d . . . . .
H95 H -0.1186 0.6270 0.5157 0.054 Uiso 1 1 calc R . . . .
C46 C -0.08546(19) 0.63912(7) 0.75679(14) 0.0340(5) Uani 1 1 d . . . . .
H46 H -0.1138 0.6157 0.7293 0.041 Uiso 1 1 calc R . . . .
C12 C 0.52398(18) 0.52563(9) 0.77842(14) 0.0381(6) Uani 1 1 d . . . . .
H12 H 0.4947 0.5044 0.7451 0.046 Uiso 1 1 calc R . . . .
C32 C -0.0261(2) 0.51853(7) 0.76458(15) 0.0383(5) Uani 1 1 d . . . . .
H32 H -0.0318 0.5145 0.8204 0.046 Uiso 1 1 calc R . . . .
C74 C 0.6449(2) 0.76301(8) 0.62638(18) 0.0428(6) Uani 1 1 d . . . . .
H74 H 0.6829 0.7873 0.6425 0.051 Uiso 1 1 calc R . . . .
C92 C 0.03269(19) 0.72279(8) 0.56780(16) 0.0387(6) Uani 1 1 d . . . . .
H92 H 0.0708 0.7473 0.5823 0.046 Uiso 1 1 calc R . . . .
C33 C -0.0696(2) 0.48957(8) 0.71154(19) 0.0510(7) Uani 1 1 d . . . . .
H33 H -0.1060 0.4660 0.7314 0.061 Uiso 1 1 calc R . . . .
C52 C 0.4849(2) 0.59165(8) 0.35597(14) 0.0404(6) Uani 1 1 d . . . . .
H52A H 0.5430 0.5800 0.3234 0.048 Uiso 1 1 calc R . . . .
H52B H 0.4631 0.5702 0.3945 0.048 Uiso 1 1 calc R . . . .
C43 C -0.0044(2) 0.70801(8) 0.83529(16) 0.0426(6) Uani 1 1 d . . . . .
H43 H 0.0234 0.7317 0.8624 0.051 Uiso 1 1 calc R . . . .
C94 C -0.1351(2) 0.68721(10) 0.54574(19) 0.0522(8) Uani 1 1 d . . . . .
H94 H -0.2119 0.6873 0.5435 0.063 Uiso 1 1 calc R . . . .
C34 C -0.0606(2) 0.49458(8) 0.63082(18) 0.0447(7) Uani 1 1 d . . . . .
H34 H -0.0897 0.4744 0.5950 0.054 Uiso 1 1 calc R . . . .
C26 C 0.2762(2) 0.50717(8) 0.66860(14) 0.0361(5) Uani 1 1 d . . . . .
H26 H 0.2944 0.5330 0.6456 0.043 Uiso 1 1 calc R . . . .
C45 C -0.1419(2) 0.67627(9) 0.75470(17) 0.0479(7) Uani 1 1 d . . . . .
H45 H -0.2095 0.6779 0.7265 0.057 Uiso 1 1 calc R . . . .
C2 C 0.36133(19) 0.53189(9) 1.03817(14) 0.0402(6) Uani 1 1 d . . . . .
H2A H 0.3992 0.5584 1.0296 0.048 Uiso 1 1 calc R . . . .
H2B H 0.4087 0.5143 1.0725 0.048 Uiso 1 1 calc R . . . .
C35 C -0.0093(2) 0.52883(9) 0.60189(15) 0.0414(6) Uani 1 1 d . . . . .
H35 H -0.0036 0.5325 0.5460 0.050 Uiso 1 1 calc R . . . .
C82 C 0.3042(2) 0.76800(7) 0.50480(15) 0.0359(5) Uani 1 1 d . . . . .
H82 H 0.2989 0.7603 0.4502 0.043 Uiso 1 1 calc R . . . .
C56 C 0.16888(19) 0.69562(8) 0.38185(14) 0.0358(5) Uani 1 1 d . . . . .
H56A H 0.2012 0.7163 0.3462 0.043 Uiso 1 1 calc R . . . .
H56B H 0.1090 0.7090 0.4101 0.043 Uiso 1 1 calc R . . . .
C54 C 0.2141(2) 0.63694(9) 0.28981(14) 0.0414(6) Uani 1 1 d . . . . .
H54A H 0.1833 0.6121 0.2634 0.050 Uiso 1 1 calc R . . . .
H54B H 0.2434 0.6551 0.2481 0.050 Uiso 1 1 calc R . . . .
C55 C 0.1254(2) 0.65965(9) 0.33296(15) 0.0443(6) Uani 1 1 d . . . . .
H55A H 0.0712 0.6700 0.2933 0.053 Uiso 1 1 calc R . . . .
H55B H 0.0886 0.6401 0.3686 0.053 Uiso 1 1 calc R . . . .
C24 C 0.2203(3) 0.43704(9) 0.6524(2) 0.0550(8) Uani 1 1 d . . . . .
H24 H 0.2010 0.4145 0.6187 0.066 Uiso 1 1 calc R . . . .
C53 C 0.3889(2) 0.60264(8) 0.30204(14) 0.0381(5) Uani 1 1 d . . . . .
H53A H 0.4133 0.6205 0.2582 0.046 Uiso 1 1 calc R . . . .
H53B H 0.3583 0.5771 0.2781 0.046 Uiso 1 1 calc R . . . .
C86 C 0.2854(2) 0.75151(8) 0.64296(15) 0.0430(6) Uani 1 1 d . . . . .
H86 H 0.2669 0.7324 0.6834 0.052 Uiso 1 1 calc R . . . .
C16 C 0.4993(2) 0.58208(9) 0.86961(18) 0.0448(6) Uani 1 1 d . . . . .
H16 H 0.4530 0.5996 0.8986 0.054 Uiso 1 1 calc R . . . .
C13 C 0.6357(2) 0.53160(12) 0.78480(17) 0.0552(9) Uani 1 1 d . . . . .
H13 H 0.6827 0.5143 0.7558 0.066 Uiso 1 1 calc R . . . .
B2 B 0.34872(19) 0.66286(7) 0.40008(13) 0.0231(4) Uani 1 1 d . . . . .
C44 C -0.1010(2) 0.71051(8) 0.79299(16) 0.0453(6) Uani 1 1 d . . . . .
H44 H -0.1393 0.7359 0.7903 0.054 Uiso 1 1 calc R . . . .
C93 C -0.0798(2) 0.72252(10) 0.5662(2) 0.0526(8) Uani 1 1 d . . . . .
H93 H -0.1183 0.7468 0.5793 0.063 Uiso 1 1 calc R . . . .
C22 C 0.2493(3) 0.46507(8) 0.78353(17) 0.0478(7) Uani 1 1 d . . . . .
H22 H 0.2486 0.4618 0.8398 0.057 Uiso 1 1 calc R . . . .
C25 C 0.2473(2) 0.47427(9) 0.61973(16) 0.0471(6) Uani 1 1 d . . . . .
H25 H 0.2462 0.4775 0.5634 0.057 Uiso 1 1 calc R . . . .
B1 B 0.16219(18) 0.54435(7) 0.94049(13) 0.0209(4) Uani 1 1 d . . . . .
C83 C 0.3393(3) 0.80737(8) 0.52598(18) 0.0498(7) Uani 1 1 d . . . . .
H83 H 0.3574 0.8267 0.4858 0.060 Uiso 1 1 calc R . . . .
C23 C 0.2210(3) 0.43222(9) 0.7341(2) 0.0654(9) Uani 1 1 d . . . . .
H23 H 0.2022 0.4064 0.7566 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6778(2) 0.56208(12) 0.8325(2) 0.0654(11) Uani 1 1 d . . . . .
H14 H 0.7539 0.5659 0.8362 0.078 Uiso 1 1 calc R . . . .
C84 C 0.3479(3) 0.81842(8) 0.6051(2) 0.0578(8) Uani 1 1 d . . . . .
H84 H 0.3726 0.8453 0.6195 0.069 Uiso 1 1 calc R . . . .
C15 C 0.6112(2) 0.58733(11) 0.8753(2) 0.0648(10) Uani 1 1 d . . . . .
H15 H 0.6414 0.6083 0.9087 0.078 Uiso 1 1 calc R . . . .
C85 C 0.3207(3) 0.79065(9) 0.66369(18) 0.0598(9) Uani 1 1 d . . . . .
H85 H 0.3262 0.7984 0.7183 0.072 Uiso 1 1 calc R . . . .
C102 C 0.5527(3) 0.65942(11) 0.0966(2) 0.0636(9) Uani 1 1 d . . . . .
H10C H 0.4840 0.6595 0.0649 0.076 Uiso 1 1 calc R . . . .
H10D H 0.6066 0.6754 0.0668 0.076 Uiso 1 1 calc R . . . .
C101 C 0.3850(4) 0.69522(13) 0.8625(3) 0.0881(13) Uani 1 1 d . . . . .
H10A H 0.3747 0.6822 0.8095 0.106 Uiso 1 1 calc R . . . .
H10B H 0.3510 0.6771 0.9022 0.106 Uiso 1 1 calc R . . . .
H2 H 0.155(2) 0.6538(8) 0.6887(15) 0.024(7) Uiso 1 1 d . . . . .
H1 H 0.420(3) 0.6010(10) 0.6995(18) 0.046(9) Uiso 1 1 d . . . . .


_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
Ni1 Ni2 2.8649(4) . ?
Ni1 P2 2.1309(5) . ?
Ni1 P1 2.1357(5) . ?
Ni1 O2 1.8917(15) . ?
Ni1 O1 1.9003(14) . ?
Ni2 P3 2.1314(6) . ?
Ni2 P4 2.1334(5) . ?
Ni2 O2 1.8958(15) . ?
Ni2 O1 1.9016(14) . ?
P2 N2 1.6489(16) . ?
P2 C31 1.813(2) . ?
P2 C41 1.818(2) . ?
P3 N4 1.6497(17) . ?
P3 C61 1.825(2) . ?
P3 C71 1.816(2) . ?
P1 N1 1.6499(17) . ?
P1 C21 1.817(2) . ?
P1 C11 1.821(2) . ?
P4 N5 1.6494(18) . ?
P4 C81 1.823(2) . ?
P4 C91 1.823(2) . ?
Cl12 C101 1.766(5) . ?
Cl13 C102 1.749(4) . ?
F2 B2 1.415(2) . ?
F1 B1 1.424(2) . ?
Cl14 C102 1.736(4) . ?
Cl11 C101 1.753(5) . ?
O2 H2 0.68(3) . ?
O1 H1 0.73(3) . ?
N3 H3 1.0000 . ?
N3 C3 1.485(3) . ?
N3 C4 1.496(3) . ?
N3 B1 1.613(3) . ?
N4 C51 1.485(3) . ?
N4 B2 1.510(3) . ?
N1 C1 1.487(3) . ?
N1 B1 1.513(3) . ?
N6 H6 1.0000 . ?
N6 C54 1.495(3) . ?
N6 C53 1.490(3) . ?
N6 B2 1.624(3) . ?
N2 C6 1.489(2) . ?
N2 B1 1.511(3) . ?
N5 C56 1.486(3) . ?
N5 B2 1.510(3) . ?
C31 C36 1.389(3) . ?
C31 C32 1.384(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.395(3) . ?
C62 C63 1.387(3) . ?
C61 C66 1.394(3) . ?
C41 C42 1.395(3) . ?
C41 C46 1.385(3) . ?
C71 C72 1.387(3) . ?
C71 C76 1.403(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.393(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.389(3) . ?
C21 C26 1.389(3) . ?
C21 C22 1.387(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.374(3) . ?
C81 C82 1.385(3) . ?
C81 C86 1.388(3) . ?
C91 C96 1.395(3) . ?
C91 C92 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.514(3) . ?
C5 C6 1.515(3) . ?
C64 H64 0.9500 . ?
C64 C63 1.381(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.515(3) . ?
C96 H96 0.9500 . ?
C96 C95 1.395(3) . ?
C63 H63 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C73 H73 0.9500 . ?
C73 C74 1.372(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.389(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.522(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.379(4) . ?
C11 C12 1.393(3) . ?
C11 C16 1.389(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C95 H95 0.9500 . ?
C95 C94 1.378(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C74 H74 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.515(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(4) . ?
C94 H94 0.9500 . ?
C94 C93 1.371(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.371(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C35 H35 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.390(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.514(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.521(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.369(4) . ?
C24 C23 1.378(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C86 H86 0.9500 . ?
C86 C85 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.396(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(5) . ?
C44 H44 0.9500 . ?
C93 H93 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C25 H25 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.376(4) . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.380(4) . ?
C15 H15 0.9500 . ?
C85 H85 0.9500 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C101 H10A 0.9900 . ?
C101 H10B 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
P2 Ni1 Ni2 132.116(17) . . ?
P2 Ni1 P1 89.66(2) . . ?
P1 Ni1 Ni2 132.579(17) . . ?
O2 Ni1 Ni2 40.91(5) . . ?
O2 Ni1 P2 96.43(5) . . ?
O2 Ni1 P1 173.47(5) . . ?
O2 Ni1 O1 77.06(7) . . ?
O1 Ni1 Ni2 41.12(4) . . ?
O1 Ni1 P2 173.20(5) . . ?
O1 Ni1 P1 96.77(5) . . ?
P3 Ni2 Ni1 134.774(17) . . ?
P3 Ni2 P4 90.40(2) . . ?
P4 Ni2 Ni1 134.367(18) . . ?
O2 Ni2 Ni1 40.80(4) . . ?
O2 Ni2 P3 169.30(5) . . ?
O2 Ni2 P4 95.98(5) . . ?
O2 Ni2 O1 76.93(7) . . ?
O1 Ni2 Ni1 41.08(4) . . ?
O1 Ni2 P3 95.70(5) . . ?
O1 Ni2 P4 170.51(5) . . ?
N2 P2 Ni1 119.02(6) . . ?
N2 P2 C31 109.28(9) . . ?
N2 P2 C41 105.40(9) . . ?
C31 P2 Ni1 107.13(7) . . ?
C31 P2 C41 106.01(9) . . ?
C41 P2 Ni1 109.30(6) . . ?
N4 P3 Ni2 119.17(6) . . ?
N4 P3 C61 104.95(9) . . ?
N4 P3 C71 108.73(9) . . ?
C61 P3 Ni2 111.14(6) . . ?
C71 P3 Ni2 107.15(7) . . ?
C71 P3 C61 104.81(9) . . ?
N1 P1 Ni1 118.24(6) . . ?
N1 P1 C21 109.92(10) . . ?
N1 P1 C11 104.41(9) . . ?
C21 P1 Ni1 108.98(7) . . ?
C21 P1 C11 106.48(10) . . ?
C11 P1 Ni1 108.11(7) . . ?
N5 P4 Ni2 118.98(6) . . ?
N5 P4 C81 108.60(9) . . ?
N5 P4 C91 104.54(9) . . ?
C81 P4 Ni2 107.55(7) . . ?
C81 P4 C91 104.44(10) . . ?
C91 P4 Ni2 111.78(7) . . ?
Ni1 O2 Ni2 98.30(7) . . ?
Ni1 O2 H2 122(2) . . ?
Ni2 O2 H2 122(2) . . ?
Ni1 O1 Ni2 97.80(7) . . ?
Ni1 O1 H1 121(2) . . ?
Ni2 O1 H1 121(2) . . ?
C3 N3 H3 107.1 . . ?
C3 N3 C4 109.80(16) . . ?
C3 N3 B1 113.20(17) . . ?
C4 N3 H3 107.1 . . ?
C4 N3 B1 112.25(16) . . ?
B1 N3 H3 107.1 . . ?
C51 N4 P3 120.46(14) . . ?
C51 N4 B2 111.26(16) . . ?
B2 N4 P3 128.26(14) . . ?
C1 N1 P1 119.71(14) . . ?
C1 N1 B1 111.52(16) . . ?
B1 N1 P1 127.04(13) . . ?
C54 N6 H6 107.0 . . ?
C54 N6 B2 112.42(18) . . ?
C53 N6 H6 107.0 . . ?
C53 N6 C54 109.31(18) . . ?
C53 N6 B2 113.67(18) . . ?
B2 N6 H6 107.0 . . ?
C6 N2 P2 118.93(13) . . ?
C6 N2 B1 111.81(15) . . ?
B1 N2 P2 127.90(13) . . ?
C56 N5 P4 120.38(15) . . ?
C56 N5 B2 111.48(17) . . ?
B2 N5 P4 128.01(14) . . ?
C36 C31 P2 119.52(16) . . ?
C32 C31 P2 120.97(17) . . ?
C32 C31 C36 119.2(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0(2) . . ?
C62 C61 P3 117.72(15) . . ?
C66 C61 P3 123.03(16) . . ?
C66 C61 C62 119.07(18) . . ?
C42 C41 P2 118.05(16) . . ?
C46 C41 P2 122.82(16) . . ?
C46 C41 C42 119.12(19) . . ?
C72 C71 P3 120.95(16) . . ?
C72 C71 C76 119.23(19) . . ?
C76 C71 P3 119.67(16) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.1(2) . . ?
C65 C66 H66 120.0 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.3(2) . . ?
C73 C72 H72 119.9 . . ?
C26 C21 P1 119.68(17) . . ?
C22 C21 P1 121.17(18) . . ?
C22 C21 C26 118.9(2) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 C66 120.3(2) . . ?
C64 C65 H65 119.8 . . ?
C82 C81 P4 120.75(18) . . ?
C82 C81 C86 119.5(2) . . ?
C86 C81 P4 119.68(16) . . ?
C96 C91 P4 117.97(17) . . ?
C92 C91 P4 122.19(17) . . ?
C92 C91 C96 119.6(2) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.60(19) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 119.9(2) . . ?
C63 C64 H64 120.0 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 C2 110.65(18) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C91 C96 H96 120.3 . . ?
C95 C96 C91 119.4(2) . . ?
C95 C96 H96 120.3 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 H63 119.8 . . ?
N3 C4 C5 110.61(17) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N2 C6 C5 109.70(18) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.8 . . ?
C71 C76 H76 120.3 . . ?
C75 C76 C71 119.5(2) . . ?
C75 C76 H76 120.3 . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.37(19) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N4 C51 H51A 109.8 . . ?
N4 C51 H51B 109.8 . . ?
N4 C51 C52 109.45(19) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C76 C75 H75 119.7 . . ?
C74 C75 C76 120.6(2) . . ?
C74 C75 H75 119.7 . . ?
C12 C11 P1 122.74(19) . . ?
C16 C11 P1 117.28(18) . . ?
C16 C11 C12 119.9(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42 120.0 . . ?
C96 C95 H95 119.8 . . ?
C94 C95 C96 120.3(3) . . ?
C94 C95 H95 119.8 . . ?
C41 C46 H46 120.0 . . ?
C41 C46 C45 119.9(2) . . ?
C45 C46 H46 120.0 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C73 C74 C75 120.0(2) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.2(3) . . ?
C93 C92 H92 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C51 111.7(2) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C95 C94 H94 119.8 . . ?
C93 C94 C95 120.3(2) . . ?
C93 C94 H94 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 C3 111.5(2) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(2) . . ?
C83 C82 H82 120.0 . . ?
N5 C56 H56A 109.7 . . ?
N5 C56 H56B 109.7 . . ?
N5 C56 C55 109.84(19) . . ?
H56A C56 H56B 108.2 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
N6 C54 H54A 109.4 . . ?
N6 C54 H54B 109.4 . . ?
N6 C54 C55 110.98(19) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C56 C55 C54 112.3(2) . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
N6 C53 C52 111.54(18) . . ?
N6 C53 H53A 109.3 . . ?
N6 C53 H53B 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C81 C86 H86 119.9 . . ?
C85 C86 C81 120.2(2) . . ?
C85 C86 H86 119.9 . . ?
C11 C16 H16 120.2 . . ?
C11 C16 C15 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
F2 B2 N4 109.82(17) . . ?
F2 B2 N6 104.31(16) . . ?
F2 B2 N5 110.15(17) . . ?
N4 B2 N6 106.73(16) . . ?
N4 B2 N5 118.60(17) . . ?
N5 B2 N6 106.15(17) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.1 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.1(3) . . ?
C94 C93 H93 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
F1 B1 N3 103.99(15) . . ?
F1 B1 N1 109.94(17) . . ?
F1 B1 N2 110.37(16) . . ?
N1 B1 N3 107.13(16) . . ?
N2 B1 N3 106.64(16) . . ?
N2 B1 N1 117.77(16) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(2) . . ?
C84 C83 H83 120.0 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.2(3) . . ?
C85 C84 H84 119.9 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 C86 120.0(3) . . ?
C84 C85 H85 120.0 . . ?
Cl13 C102 H10C 109.2 . . ?
Cl13 C102 H10D 109.2 . . ?
Cl14 C102 Cl13 112.0(2) . . ?
Cl14 C102 H10C 109.2 . . ?
Cl14 C102 H10D 109.2 . . ?
H10C C102 H10D 107.9 . . ?
Cl12 C101 H10A 108.9 . . ?
Cl12 C101 H10B 108.9 . . ?
Cl11 C101 Cl12 113.2(2) . . ?
Cl11 C101 H10A 108.9 . . ?
Cl11 C101 H10B 108.9 . . ?
H10A C101 H10B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1634
_database_code_depnum_ccdc_archive 'CCDC 1511359'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H36 B Cl2 N3 Ni O P2'
_chemical_formula_sum            'C31 H36 B Cl2 N3 Ni O P2'
_chemical_formula_weight         668.99
_chemical_melting_point          ?
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'
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'
Ni Ni 0.3393 1.1124 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9172(11)
_cell_length_b                   21.128(2)
_cell_length_c                   14.1842(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.222(5)
_cell_angle_gamma                90
_cell_volume                     3070.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7988
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.9272.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.815
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             6368
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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         0.564
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni1 Ni 0.36670(4) 0.34128(2) 0.84534(3) 0.01993(14) Uani 1 1 d . . . . .
Cl1 Cl 0.22328(9) 0.32547(4) 0.92088(6) 0.0383(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52626(9) 0.33356(5) 0.99096(6) 0.0471(3) Uani 1 1 d . . . . .
P1 P 0.20508(7) 0.35527(3) 0.70749(6) 0.01762(19) Uani 1 1 d . . . . .
P2 P 0.51764(7) 0.35216(4) 0.78187(6) 0.02015(19) Uani 1 1 d . . . . .
O1 O 0.34869(19) 0.44180(9) 0.53125(15) 0.0226(5) Uani 1 1 d . . . . .
N1 N 0.2306(2) 0.36374(11) 0.59943(17) 0.0185(5) Uani 1 1 d . . . . .
N2 N 0.4812(2) 0.36656(12) 0.66057(18) 0.0222(5) Uani 1 1 d . . . . .
N3 N 0.3506(2) 0.33434(11) 0.48236(17) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.3522 0.2894 0.5050 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5956(3) 0.37808(17) 0.6283(2) 0.0303(8) Uani 1 1 d . . . . .
H6A H 0.6771 0.3702 0.6855 0.036 Uiso 1 1 calc R . . . .
H6B H 0.5957 0.4229 0.6079 0.036 Uiso 1 1 calc R . . . .
C5 C 0.5919(3) 0.33581(16) 0.5418(3) 0.0336(8) Uani 1 1 d . . . . .
H5A H 0.5993 0.2912 0.5642 0.040 Uiso 1 1 calc R . . . .
H5B H 0.6678 0.3455 0.5213 0.040 Uiso 1 1 calc R . . . .
C4 C 0.4671(3) 0.34392(16) 0.4517(2) 0.0302(8) Uani 1 1 d . . . . .
H4A H 0.4646 0.3869 0.4233 0.036 Uiso 1 1 calc R . . . .
H4B H 0.4656 0.3128 0.3990 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2301(3) 0.34289(14) 0.3930(2) 0.0263(7) Uani 1 1 d . . . . .
H3A H 0.2290 0.3117 0.3406 0.032 Uiso 1 1 calc R . . . .
H3B H 0.2294 0.3858 0.3648 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1099(3) 0.33405(15) 0.4225(2) 0.0283(7) Uani 1 1 d . . . . .
H2A H 0.0311 0.3441 0.3640 0.034 Uiso 1 1 calc R . . . .
H2B H 0.1040 0.2891 0.4403 0.034 Uiso 1 1 calc R . . . .
C1 C 0.1114(3) 0.37526(15) 0.5104(2) 0.0237(7) Uani 1 1 d . . . . .
H1A H 0.1082 0.4204 0.4907 0.028 Uiso 1 1 calc R . . . .
H1B H 0.0330 0.3662 0.5281 0.028 Uiso 1 1 calc R . . . .
C7 C 0.3500(4) 0.49446(15) 0.5927(3) 0.0367(8) Uani 1 1 d . . . . .
H7A H 0.3494 0.5335 0.5553 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.4288 0.4932 0.6527 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.2726 0.4933 0.6127 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.1163(3) 0.42546(14) 0.7250(2) 0.0237(7) Uani 1 1 d . . . . .
C12 C -0.0130(3) 0.43911(15) 0.6679(2) 0.0298(7) Uani 1 1 d . . . . .
H12 H -0.0618 0.4100 0.6180 0.036 Uiso 1 1 calc R . . . .
C13 C -0.0712(4) 0.49465(16) 0.6831(3) 0.0383(9) Uani 1 1 d . . . . .
H13 H -0.1597 0.5033 0.6440 0.046 Uiso 1 1 calc R . . . .
C14 C -0.0005(4) 0.53736(16) 0.7550(3) 0.0399(9) Uani 1 1 d . . . . .
H14 H -0.0400 0.5755 0.7654 0.048 Uiso 1 1 calc R . . . .
C15 C 0.1270(4) 0.52450(15) 0.8115(3) 0.0385(9) Uani 1 1 d . . . . .
H15 H 0.1759 0.5539 0.8608 0.046 Uiso 1 1 calc R . . . .
C16 C 0.1840(3) 0.46921(15) 0.7968(3) 0.0313(8) Uani 1 1 d . . . . .
H16 H 0.2721 0.4607 0.8370 0.038 Uiso 1 1 calc R . . . .
C21 C 0.0874(3) 0.29048(13) 0.6812(2) 0.0205(6) Uani 1 1 d . . . . .
C22 C 0.1068(3) 0.23875(14) 0.6270(2) 0.0249(7) Uani 1 1 d . . . . .
H22 H 0.1813 0.2371 0.6069 0.030 Uiso 1 1 calc R . . . .
C23 C 0.0169(3) 0.18965(15) 0.6025(2) 0.0348(8) Uani 1 1 d . . . . .
H23 H 0.0305 0.1542 0.5661 0.042 Uiso 1 1 calc R . . . .
C24 C -0.0919(3) 0.19200(16) 0.6305(3) 0.0374(9) Uani 1 1 d . . . . .
H24 H -0.1545 0.1588 0.6115 0.045 Uiso 1 1 calc R . . . .
C25 C -0.1102(3) 0.24197(16) 0.6857(3) 0.0345(8) Uani 1 1 d . . . . .
H25 H -0.1846 0.2429 0.7058 0.041 Uiso 1 1 calc R . . . .
C26 C -0.0209(3) 0.29106(15) 0.7123(2) 0.0290(7) Uani 1 1 d . . . . .
H26 H -0.0332 0.3252 0.7517 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6300(3) 0.41549(15) 0.8464(2) 0.0291(7) Uani 1 1 d . . . . .
C32 C 0.7640(3) 0.41561(18) 0.8639(2) 0.0359(8) Uani 1 1 d . . . . .
H32 H 0.8040 0.3797 0.8465 0.043 Uiso 1 1 calc R . . . .
C33 C 0.8388(4) 0.4683(2) 0.9068(3) 0.0492(10) Uani 1 1 d . . . . .
H33 H 0.9300 0.4680 0.9190 0.059 Uiso 1 1 calc R . . . .
C34 C 0.7817(4) 0.5208(2) 0.9318(3) 0.0553(11) Uani 1 1 d . . . . .
H34 H 0.8338 0.5566 0.9607 0.066 Uiso 1 1 calc R . . . .
C35 C 0.6502(4) 0.52179(19) 0.9152(3) 0.0513(11) Uani 1 1 d . . . . .
H35 H 0.6110 0.5579 0.9328 0.062 Uiso 1 1 calc R . . . .
C36 C 0.5752(4) 0.46907(17) 0.8723(3) 0.0408(9) Uani 1 1 d . . . . .
H36 H 0.4841 0.4698 0.8604 0.049 Uiso 1 1 calc R . . . .
C41 C 0.6087(3) 0.27784(14) 0.8031(2) 0.0216(6) Uani 1 1 d . . . . .
C42 C 0.7191(3) 0.26648(15) 0.8873(2) 0.0273(7) Uani 1 1 d . . . . .
H42 H 0.7525 0.2990 0.9356 0.033 Uiso 1 1 calc R . . . .
C43 C 0.7806(3) 0.20787(16) 0.9011(2) 0.0321(8) Uani 1 1 d . . . . .
H43 H 0.8570 0.2009 0.9579 0.039 Uiso 1 1 calc R . . . .
C44 C 0.7312(3) 0.15975(15) 0.8324(3) 0.0339(8) Uani 1 1 d . . . . .
H44 H 0.7732 0.1197 0.8419 0.041 Uiso 1 1 calc R . . . .
C45 C 0.6205(3) 0.17026(15) 0.7503(3) 0.0312(8) Uani 1 1 d . . . . .
H45 H 0.5852 0.1369 0.7039 0.037 Uiso 1 1 calc R . . . .
C46 C 0.5601(3) 0.22863(14) 0.7346(2) 0.0250(7) Uani 1 1 d . . . . .
H46 H 0.4849 0.2354 0.6767 0.030 Uiso 1 1 calc R . . . .
B1 B 0.3531(3) 0.38015(15) 0.5772(2) 0.0181(7) Uani 1 1 d . . . . .


_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
Ni1 Cl1 2.2071(9) . ?
Ni1 Cl2 2.2000(10) . ?
Ni1 P1 2.1538(8) . ?
Ni1 P2 2.1458(9) . ?
P1 N1 1.659(2) . ?
P1 C11 1.835(3) . ?
P1 C21 1.825(3) . ?
P2 N2 1.655(2) . ?
P2 C31 1.832(3) . ?
P2 C41 1.827(3) . ?
O1 C7 1.410(4) . ?
O1 B1 1.450(4) . ?
N1 C1 1.487(4) . ?
N1 B1 1.517(4) . ?
N2 C6 1.491(4) . ?
N2 B1 1.514(4) . ?
N3 H3 1.0000 . ?
N3 C4 1.494(4) . ?
N3 C3 1.489(4) . ?
N3 B1 1.650(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.507(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.521(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.521(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C12 1.393(4) . ?
C11 C16 1.385(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.394(4) . ?
C21 C26 1.397(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9500 . ?
C31 C32 1.397(4) . ?
C31 C36 1.388(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(5) . ?
C36 H36 0.9500 . ?
C41 C42 1.393(4) . ?
C41 C46 1.397(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9500 . ?

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
Cl2 Ni1 Cl1 89.85(4) . . ?
P1 Ni1 Cl1 88.02(3) . . ?
P1 Ni1 Cl2 175.46(4) . . ?
P2 Ni1 Cl1 175.18(4) . . ?
P2 Ni1 Cl2 85.88(4) . . ?
P2 Ni1 P1 96.40(3) . . ?
N1 P1 Ni1 120.47(9) . . ?
N1 P1 C11 107.61(13) . . ?
N1 P1 C21 102.89(13) . . ?
C11 P1 Ni1 107.06(10) . . ?
C21 P1 Ni1 112.37(9) . . ?
C21 P1 C11 105.45(14) . . ?
N2 P2 Ni1 120.82(9) . . ?
N2 P2 C31 105.29(14) . . ?
N2 P2 C41 104.55(13) . . ?
C31 P2 Ni1 110.33(11) . . ?
C41 P2 Ni1 106.96(10) . . ?
C41 P2 C31 108.25(14) . . ?
C7 O1 B1 116.1(2) . . ?
C1 N1 P1 115.18(18) . . ?
C1 N1 B1 111.2(2) . . ?
B1 N1 P1 131.15(19) . . ?
C6 N2 P2 115.04(19) . . ?
C6 N2 B1 112.0(2) . . ?
B1 N2 P2 132.25(19) . . ?
C4 N3 H3 107.5 . . ?
C4 N3 B1 112.5(2) . . ?
C3 N3 H3 107.5 . . ?
C3 N3 C4 109.0(2) . . ?
C3 N3 B1 112.6(2) . . ?
B1 N3 H3 107.5 . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
N2 C6 C5 111.3(3) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C6 C5 C4 112.5(3) . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
N3 C4 C5 110.2(2) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C3 H3A 109.6 . . ?
N3 C3 H3B 109.6 . . ?
N3 C3 C2 110.1(2) . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 C3 113.0(2) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
N1 C1 C2 111.2(2) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 P1 124.4(2) . . ?
C16 C11 P1 117.8(2) . . ?
C16 C11 C12 117.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C22 C21 P1 118.0(2) . . ?
C22 C21 C26 119.2(3) . . ?
C26 C21 P1 122.8(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C32 C31 P2 124.7(3) . . ?
C36 C31 P2 116.9(2) . . ?
C36 C31 C32 118.2(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 121.8(4) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C42 C41 P2 123.3(2) . . ?
C42 C41 C46 118.4(3) . . ?
C46 C41 P2 118.1(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.5(3) . . ?
C45 C46 H46 119.8 . . ?
O1 B1 N1 113.8(2) . . ?
O1 B1 N2 113.6(2) . . ?
O1 B1 N3 99.9(2) . . ?
N1 B1 N3 105.6(2) . . ?
N2 B1 N1 115.9(2) . . ?
N2 B1 N3 106.0(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
Ni1 P1 N1 C1 -178.00(16) . . . . ?
Ni1 P1 N1 B1 -17.7(3) . . . . ?
Ni1 P1 C11 C12 -159.3(2) . . . . ?
Ni1 P1 C11 C16 23.6(3) . . . . ?
Ni1 P1 C21 C22 -88.7(2) . . . . ?
Ni1 P1 C21 C26 91.9(2) . . . . ?
Ni1 P2 N2 C6 175.37(18) . . . . ?
Ni1 P2 N2 B1 6.1(3) . . . . ?
Ni1 P2 C31 C32 145.7(3) . . . . ?
Ni1 P2 C31 C36 -39.5(3) . . . . ?
Ni1 P2 C41 C42 -91.7(2) . . . . ?
Ni1 P2 C41 C46 84.1(2) . . . . ?
P1 N1 C1 C2 -134.0(2) . . . . ?
P1 N1 B1 O1 -111.8(3) . . . . ?
P1 N1 B1 N2 22.6(4) . . . . ?
P1 N1 B1 N3 139.6(2) . . . . ?
P1 C11 C12 C13 -177.2(3) . . . . ?
P1 C11 C16 C15 176.8(3) . . . . ?
P1 C21 C22 C23 -177.7(2) . . . . ?
P1 C21 C26 C25 176.7(2) . . . . ?
P2 N2 C6 C5 127.4(2) . . . . ?
P2 N2 B1 O1 118.4(3) . . . . ?
P2 N2 B1 N1 -16.2(4) . . . . ?
P2 N2 B1 N3 -132.9(2) . . . . ?
P2 C31 C32 C33 175.1(3) . . . . ?
P2 C31 C36 C35 -175.5(3) . . . . ?
P2 C41 C42 C43 177.2(2) . . . . ?
P2 C41 C46 C45 -176.0(2) . . . . ?
N1 P1 C11 C12 69.9(3) . . . . ?
N1 P1 C11 C16 -107.2(2) . . . . ?
N1 P1 C21 C22 42.3(3) . . . . ?
N1 P1 C21 C26 -137.1(2) . . . . ?
N2 P2 C31 C32 -82.4(3) . . . . ?
N2 P2 C31 C36 92.4(3) . . . . ?
N2 P2 C41 C42 139.0(2) . . . . ?
N2 P2 C41 C46 -45.2(3) . . . . ?
N2 C6 C5 C4 57.4(4) . . . . ?
N3 C3 C2 C1 53.0(3) . . . . ?
C6 N2 B1 O1 -51.2(3) . . . . ?
C6 N2 B1 N1 174.3(2) . . . . ?
C6 N2 B1 N3 57.5(3) . . . . ?
C6 C5 C4 N3 -54.6(4) . . . . ?
C4 N3 C3 C2 -179.4(2) . . . . ?
C4 N3 B1 O1 62.6(3) . . . . ?
C4 N3 B1 N1 -179.1(2) . . . . ?
C4 N3 B1 N2 -55.6(3) . . . . ?
C3 N3 C4 C5 179.7(2) . . . . ?
C3 N3 B1 O1 -61.1(3) . . . . ?
C3 N3 B1 N1 57.2(3) . . . . ?
C3 N3 B1 N2 -179.3(2) . . . . ?
C3 C2 C1 N1 -56.6(3) . . . . ?
C1 N1 B1 O1 49.1(3) . . . . ?
C1 N1 B1 N2 -176.4(2) . . . . ?
C1 N1 B1 N3 -59.4(3) . . . . ?
C7 O1 B1 N1 68.3(3) . . . . ?
C7 O1 B1 N2 -67.3(3) . . . . ?
C7 O1 B1 N3 -179.7(2) . . . . ?
C11 P1 N1 C1 -55.1(2) . . . . ?
C11 P1 N1 B1 105.3(3) . . . . ?
C11 P1 C21 C22 155.0(2) . . . . ?
C11 P1 C21 C26 -24.4(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C21 P1 N1 C1 56.0(2) . . . . ?
C21 P1 N1 B1 -143.6(3) . . . . ?
C21 P1 C11 C12 -39.4(3) . . . . ?
C21 P1 C11 C16 143.5(2) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C21 C26 C25 -2.7(4) . . . . ?
C22 C23 C24 C25 -2.1(5) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C25 C26 C21 1.3(5) . . . . ?
C26 C21 C22 C23 1.7(4) . . . . ?
C31 P2 N2 C6 49.7(2) . . . . ?
C31 P2 N2 B1 -119.6(3) . . . . ?
C31 P2 C41 C42 27.2(3) . . . . ?
C31 P2 C41 C46 -157.0(2) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
C41 P2 N2 C6 -64.2(2) . . . . ?
C41 P2 N2 B1 126.5(3) . . . . ?
C41 P2 C31 C32 29.0(3) . . . . ?
C41 P2 C31 C36 -156.3(3) . . . . ?
C41 C42 C43 C44 -1.5(5) . . . . ?
C42 C41 C46 C45 0.0(4) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
C44 C45 C46 C41 -1.4(5) . . . . ?
C46 C41 C42 C43 1.4(4) . . . . ?
B1 N1 C1 C2 61.8(3) . . . . ?
B1 N2 C6 C5 -61.1(3) . . . . ?
B1 N3 C4 C5 54.1(3) . . . . ?
B1 N3 C3 C2 -53.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1543
_database_code_depnum_ccdc_archive 'CCDC 1550917'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2016-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 B Cl2 N3 P2 Pd'
_chemical_formula_sum            'C30 H32 B Cl2 N3 P2 Pd'
_chemical_formula_weight         684.63
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9178(13)
_cell_length_b                   13.3011(13)
_cell_length_c                   18.1092(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.019(5)
_cell_angle_gamma                90
_cell_volume                     3018.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.233
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.889
_exptl_transmission_factor_min   0.820
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.037
_diffrn_reflns_theta_min         2.922
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7220
_reflns_number_total             8050
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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         0.439
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.079
_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)+(0.0153P)²+3.4172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H4a,H4b), C6(H1a,H1b), C4(H3a,H3b), C2(H5a,H5b), C1(H6a,H6b), C5(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H16), C42(H26), C46(H22), C16(H42), C33(H15), C43(H25), C12(H46),
 C36(H12), C26(H32), C34(H14), C15(H43), C44(H24), C25(H33), C14(H44), C22(H36),
  C35(H13), C13(H45), C45(H23), C24(H34), C23(H35)
;
_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 0.26365(2) 0.30208(2) 0.29292(2) 0.01415(3) Uani 1 1 d . . . . .
P1 P 0.20457(3) 0.35726(3) 0.39178(2) 0.01385(7) Uani 1 1 d . . . . .
Cl1 Cl 0.13106(3) 0.39445(3) 0.20765(2) 0.02425(9) Uani 1 1 d . . . . .
P2 P 0.37429(3) 0.19959(3) 0.37244(2) 0.01679(8) Uani 1 1 d . . . . .
Cl2 Cl 0.31807(4) 0.23224(4) 0.18857(2) 0.03162(10) Uani 1 1 d . . . . .
N1 N 0.29870(11) 0.38412(10) 0.47035(7) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.47010(11) 0.36622(11) 0.56505(8) 0.0219(3) Uani 1 1 d . . . . .
N3 N 0.42804(11) 0.24067(11) 0.46111(8) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.11695(15) 0.23516(14) 0.48798(10) 0.0245(3) Uani 1 1 d . . . . .
H16 H 0.1641 0.2673 0.5298 0.029 Uiso 1 1 calc R . . . .
C11 C 0.11625(13) 0.26303(12) 0.41378(9) 0.0179(3) Uani 1 1 d . . . . .
C26 C 0.17358(16) 0.55605(13) 0.35032(10) 0.0266(4) Uani 1 1 d . . . . .
H26 H 0.2432 0.5516 0.3419 0.032 Uiso 1 1 calc R . . . .
C41 C 0.49117(13) 0.15995(14) 0.34069(10) 0.0230(3) Uani 1 1 d . . . . .
C22 C 0.02342(15) 0.47784(16) 0.38363(12) 0.0316(4) Uani 1 1 d . . . . .
H22 H -0.0100 0.4203 0.3986 0.038 Uiso 1 1 calc R . . . .
C21 C 0.12625(13) 0.47155(13) 0.37315(9) 0.0192(3) Uani 1 1 d . . . . .
C42 C 0.56115(15) 0.23359(17) 0.32852(11) 0.0322(4) Uani 1 1 d . . . . .
H42 H 0.5426 0.3026 0.3297 0.039 Uiso 1 1 calc R . . . .
C4 C 0.55632(16) 0.30468(16) 0.60943(11) 0.0330(4) Uani 1 1 d . . . . .
H4A H 0.5600 0.3133 0.6643 0.040 Uiso 1 1 calc R . . . .
H4B H 0.6251 0.3272 0.6001 0.040 Uiso 1 1 calc R . . . .
C15 C 0.04835(17) 0.16005(16) 0.50068(11) 0.0324(4) Uani 1 1 d . . . . .
H15 H 0.0475 0.1420 0.5513 0.039 Uiso 1 1 calc R . . . .
C1 C 0.27309(14) 0.45484(14) 0.52753(10) 0.0233(3) Uani 1 1 d . . . . .
H1A H 0.2572 0.4165 0.5703 0.028 Uiso 1 1 calc R . . . .
H1B H 0.2095 0.4954 0.5037 0.028 Uiso 1 1 calc R . . . .
C25 C 0.1193(2) 0.64709(15) 0.33973(12) 0.0382(5) Uani 1 1 d . . . . .
H25 H 0.1523 0.7050 0.3249 0.046 Uiso 1 1 calc R . . . .
C46 C 0.51741(17) 0.05906(16) 0.33592(12) 0.0339(4) Uani 1 1 d . . . . .
H46 H 0.4690 0.0083 0.3430 0.041 Uiso 1 1 calc R . . . .
C12 C 0.04849(15) 0.21336(15) 0.35310(10) 0.0287(4) Uani 1 1 d . . . . .
H12 H 0.0479 0.2318 0.3023 0.034 Uiso 1 1 calc R . . . .
C32 C 0.29471(16) 0.04991(15) 0.45247(12) 0.0304(4) Uani 1 1 d . . . . .
H32 H 0.3322 0.0835 0.4973 0.036 Uiso 1 1 calc R . . . .
C14 C -0.01838(16) 0.11162(16) 0.44013(12) 0.0331(4) Uani 1 1 d . . . . .
H14 H -0.0649 0.0603 0.4493 0.040 Uiso 1 1 calc R . . . .
C3 C 0.45949(15) 0.46169(15) 0.60242(10) 0.0282(4) Uani 1 1 d . . . . .
H3A H 0.5266 0.5004 0.6091 0.034 Uiso 1 1 calc R . . . .
H3B H 0.4475 0.4484 0.6535 0.034 Uiso 1 1 calc R . . . .
C5 C 0.53905(15) 0.19591(15) 0.58853(10) 0.0290(4) Uani 1 1 d . . . . .
H5A H 0.4754 0.1708 0.6041 0.035 Uiso 1 1 calc R . . . .
H5B H 0.6015 0.1562 0.6157 0.035 Uiso 1 1 calc R . . . .
C6 C 0.52341(14) 0.18277(16) 0.50358(10) 0.0281(4) Uani 1 1 d . . . . .
H6A H 0.5878 0.2066 0.4883 0.034 Uiso 1 1 calc R . . . .
H6B H 0.5136 0.1106 0.4905 0.034 Uiso 1 1 calc R . . . .
C31 C 0.30151(14) 0.08508(13) 0.38171(11) 0.0235(3) Uani 1 1 d . . . . .
C43 C 0.65865(17) 0.2063(2) 0.31457(13) 0.0452(6) Uani 1 1 d . . . . .
H43 H 0.7075 0.2566 0.3073 0.054 Uiso 1 1 calc R . . . .
C2 C 0.36795(16) 0.52314(14) 0.55656(11) 0.0292(4) Uani 1 1 d . . . . .
H2A H 0.3892 0.5553 0.5132 0.035 Uiso 1 1 calc R . . . .
H2B H 0.3488 0.5767 0.5888 0.035 Uiso 1 1 calc R . . . .
C24 C 0.0174(2) 0.65349(18) 0.35078(12) 0.0445(6) Uani 1 1 d . . . . .
H24 H -0.0196 0.7158 0.3438 0.053 Uiso 1 1 calc R . . . .
C33 C 0.23323(19) -0.03435(16) 0.45819(15) 0.0415(5) Uani 1 1 d . . . . .
H33 H 0.2305 -0.0594 0.5068 0.050 Uiso 1 1 calc R . . . .
C44 C 0.68438(18) 0.1055(2) 0.31128(12) 0.0483(7) Uani 1 1 d . . . . .
H44 H 0.7513 0.0870 0.3023 0.058 Uiso 1 1 calc R . . . .
C36 C 0.24496(17) 0.03594(15) 0.31620(13) 0.0358(5) Uani 1 1 d . . . . .
H36 H 0.2494 0.0590 0.2674 0.043 Uiso 1 1 calc R . . . .
C13 C -0.01810(16) 0.13718(16) 0.36640(12) 0.0340(4) Uani 1 1 d . . . . .
H13 H -0.0633 0.1028 0.3249 0.041 Uiso 1 1 calc R . . . .
C45 C 0.61441(19) 0.0323(2) 0.32076(13) 0.0450(6) Uani 1 1 d . . . . .
H45 H 0.6319 -0.0365 0.3170 0.054 Uiso 1 1 calc R . . . .
C23 C -0.03017(19) 0.5699(2) 0.37183(14) 0.0447(6) Uani 1 1 d . . . . .
H23 H -0.1007 0.5745 0.3785 0.054 Uiso 1 1 calc R . . . .
C34 C 0.17644(19) -0.08134(17) 0.39324(17) 0.0467(6) Uani 1 1 d . . . . .
H34 H 0.1331 -0.1378 0.3972 0.056 Uiso 1 1 calc R . . . .
C35 C 0.18196(19) -0.04712(17) 0.32267(16) 0.0463(6) Uani 1 1 d . . . . .
H35 H 0.1427 -0.0802 0.2782 0.056 Uiso 1 1 calc R . . . .
B1 B 0.39932(14) 0.33057(14) 0.49789(10) 0.0167(3) Uani 1 1 d . . . . .


_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 P1 2.2335(4) . ?
Pd1 Cl1 2.3549(4) . ?
Pd1 P2 2.2312(4) . ?
Pd1 Cl2 2.3605(5) . ?
P1 N1 1.6710(14) . ?
P1 C11 1.8032(16) . ?
P1 C21 1.8118(17) . ?
P2 N3 1.6789(14) . ?
P2 C41 1.8189(17) . ?
P2 C31 1.8189(18) . ?
N1 C1 1.494(2) . ?
N1 B1 1.460(2) . ?
N2 C4 1.457(2) . ?
N2 C3 1.461(2) . ?
N2 B1 1.415(2) . ?
N3 C6 1.498(2) . ?
N3 B1 1.460(2) . ?
C16 H16 0.9500 . ?
C16 C11 1.392(2) . ?
C16 C15 1.391(3) . ?
C11 C12 1.394(2) . ?
C26 H26 0.9500 . ?
C26 C21 1.389(3) . ?
C26 C25 1.389(3) . ?
C41 C42 1.386(3) . ?
C41 C46 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(2) . ?
C22 C23 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.498(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.387(3) . ?
C32 C33 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.510(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C31 C36 1.396(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.369(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.394(3) . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C23 H23 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.375(4) . ?
C35 H35 0.9500 . ?

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 Cl1 91.069(16) . . ?
P1 Pd1 Cl2 175.499(18) . . ?
Cl1 Pd1 Cl2 89.473(17) . . ?
P2 Pd1 P1 88.466(17) . . ?
P2 Pd1 Cl1 172.936(16) . . ?
P2 Pd1 Cl2 90.447(17) . . ?
N1 P1 Pd1 115.68(5) . . ?
N1 P1 C11 109.22(7) . . ?
N1 P1 C21 103.74(7) . . ?
C11 P1 Pd1 107.82(5) . . ?
C11 P1 C21 105.65(8) . . ?
C21 P1 Pd1 114.22(5) . . ?
N3 P2 Pd1 118.05(5) . . ?
N3 P2 C41 102.36(7) . . ?
N3 P2 C31 106.71(8) . . ?
C41 P2 Pd1 115.09(6) . . ?
C31 P2 Pd1 107.86(6) . . ?
C31 P2 C41 105.88(8) . . ?
C1 N1 P1 119.15(11) . . ?
B1 N1 P1 126.20(11) . . ?
B1 N1 C1 113.49(13) . . ?
C4 N2 C3 112.20(14) . . ?
B1 N2 C4 122.30(16) . . ?
B1 N2 C3 125.17(15) . . ?
C6 N3 P2 114.96(11) . . ?
B1 N3 P2 127.67(11) . . ?
B1 N3 C6 117.07(14) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C11 119.70(17) . . ?
C16 C11 P1 122.82(13) . . ?
C16 C11 C12 119.39(16) . . ?
C12 C11 P1 117.72(13) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C21 120.16(19) . . ?
C42 C41 P2 117.95(14) . . ?
C42 C41 C46 119.56(18) . . ?
C46 C41 P2 122.16(15) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C26 C21 P1 117.91(13) . . ?
C22 C21 P1 122.30(14) . . ?
C22 C21 C26 119.75(17) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(2) . . ?
C43 C42 H42 120.1 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 C5 110.85(15) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.30(17) . . ?
C14 C15 H15 119.9 . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.79(14) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C41 C46 H46 119.9 . . ?
C41 C46 C45 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.43(17) . . ?
C13 C12 H12 119.8 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.46(18) . . ?
C13 C14 H14 119.8 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C2 111.38(14) . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.09(16) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N3 C6 C5 110.70(15) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C32 C31 P2 121.18(14) . . ?
C32 C31 C36 119.35(18) . . ?
C36 C31 P2 119.30(15) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 C1 109.05(15) . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.87(19) . . ?
C23 C24 H24 120.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44 119.7 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 H36 120.1 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.69(18) . . ?
C14 C13 H13 120.2 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.8(2) . . ?
C44 C45 H45 120.1 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(2) . . ?
C35 C34 H34 119.8 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
N2 B1 N1 117.82(15) . . ?
N2 B1 N3 118.96(15) . . ?
N3 B1 N1 123.18(14) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dal1711
_database_code_depnum_ccdc_archive 'CCDC 1550916'
_audit_update_record             
;
2017-06-30 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_audit_creation_date             2017-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H36 B Cl2 N3 O P2 Pd'
_chemical_formula_sum            'C31 H36 B Cl2 N3 O P2 Pd'
_chemical_formula_weight         716.68
_chemical_melting_point          ?
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'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9956(11)
_cell_length_b                   21.129(2)
_cell_length_c                   14.3055(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.691(5)
_cell_angle_gamma                90
_cell_volume                     3109.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0520 before and 0.0466 after correction.
The Ratio of minimum to maximum transmission is 0.9214.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'thick plate-like'
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      190.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6390
_reflns_number_total             7766
_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       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      0.949
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.37028(2) 0.34264(2) 0.85001(2) 0.01915(8) Uani 1 1 d . . . . .
Cl1 Cl 0.22223(8) 0.32613(4) 0.93414(6) 0.03739(19) Uani 1 1 d . . . . .
Cl2 Cl 0.54129(9) 0.33712(4) 1.00577(6) 0.0453(2) Uani 1 1 d . . . . .
P1 P 0.20338(6) 0.35686(3) 0.70709(5) 0.01689(14) Uani 1 1 d . . . . .
P2 P 0.52317(6) 0.35282(3) 0.78277(5) 0.01966(15) Uani 1 1 d . . . . .
O1 O 0.34945(17) 0.44040(8) 0.53242(13) 0.0226(4) Uani 1 1 d . . . . .
B1 B 0.3532(3) 0.37953(13) 0.5790(2) 0.0179(5) Uani 1 1 d . . . . .
N1 N 0.23043(19) 0.36397(10) 0.60094(15) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.4823(2) 0.36549(11) 0.66182(15) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.3491(2) 0.33220(10) 0.48523(16) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.345(3) 0.2861(15) 0.501(2) 0.029(8) Uiso 1 1 d . . . . .
C1 C 0.1116(2) 0.37567(13) 0.51165(18) 0.0229(5) Uani 1 1 d . . . . .
H1A H 0.109559 0.420592 0.491478 0.028 Uiso 1 1 calc R . . . .
H1B H 0.033478 0.367501 0.529073 0.028 Uiso 1 1 calc R . . . .
C2 C 0.1081(3) 0.33332(14) 0.4242(2) 0.0293(6) Uani 1 1 d . . . . .
H2A H 0.100954 0.288602 0.442288 0.035 Uiso 1 1 calc R . . . .
H2B H 0.029918 0.343652 0.365650 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2278(3) 0.34079(12) 0.3957(2) 0.0269(6) Uani 1 1 d . . . . .
H3A H 0.225622 0.309056 0.344233 0.032 Uiso 1 1 calc R . . . .
H3B H 0.227860 0.383406 0.366979 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4646(3) 0.34045(14) 0.4545(2) 0.0299(6) Uani 1 1 d . . . . .
H4A H 0.462165 0.383009 0.424942 0.036 Uiso 1 1 calc R . . . .
H4B H 0.461879 0.308609 0.403030 0.036 Uiso 1 1 calc R . . . .
C5 C 0.5889(3) 0.33295(16) 0.5432(2) 0.0363(7) Uani 1 1 d . . . . .
H5A H 0.663776 0.341932 0.522142 0.044 Uiso 1 1 calc R . . . .
H5B H 0.596401 0.288571 0.566760 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5943(3) 0.37663(16) 0.6285(2) 0.0322(6) Uani 1 1 d . . . . .
H6A H 0.676502 0.369474 0.685232 0.039 Uiso 1 1 calc R . . . .
H6B H 0.593249 0.421158 0.606668 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3525(3) 0.49354(13) 0.5925(2) 0.0362(7) Uani 1 1 d . . . . .
H7A H 0.348127 0.532223 0.553622 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.433312 0.493321 0.650656 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.278015 0.492093 0.614953 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.1165(2) 0.42749(12) 0.7247(2) 0.0235(5) Uani 1 1 d . . . . .
C12 C -0.0126(3) 0.44067(13) 0.6672(2) 0.0299(6) Uani 1 1 d . . . . .
H12 H -0.060875 0.411587 0.617203 0.036 Uiso 1 1 calc R . . . .
C13 C -0.0713(3) 0.49605(15) 0.6825(2) 0.0373(7) Uani 1 1 d . . . . .
H13 H -0.159630 0.504399 0.643507 0.045 Uiso 1 1 calc R . . . .
C14 C -0.0019(3) 0.53873(14) 0.7539(2) 0.0392(7) Uani 1 1 d . . . . .
H14 H -0.042105 0.576683 0.763726 0.047 Uiso 1 1 calc R . . . .
C15 C 0.1267(3) 0.52653(14) 0.8116(3) 0.0392(7) Uani 1 1 d . . . . .
H15 H 0.175172 0.555997 0.860814 0.047 Uiso 1 1 calc R . . . .
C16 C 0.1838(3) 0.47053(13) 0.7964(2) 0.0291(6) Uani 1 1 d . . . . .
H16 H 0.271474 0.461830 0.836642 0.035 Uiso 1 1 calc R . . . .
C21 C 0.0861(2) 0.29263(12) 0.68360(19) 0.0215(5) Uani 1 1 d . . . . .
C22 C 0.1033(3) 0.23996(12) 0.6307(2) 0.0253(5) Uani 1 1 d . . . . .
H22 H 0.176342 0.237573 0.610054 0.030 Uiso 1 1 calc R . . . .
C23 C 0.0129(3) 0.19093(13) 0.6084(2) 0.0329(7) Uani 1 1 d . . . . .
H23 H 0.023931 0.155133 0.571951 0.039 Uiso 1 1 calc R . . . .
C24 C -0.0931(3) 0.19430(14) 0.6392(2) 0.0358(7) Uani 1 1 d . . . . .
H24 H -0.155693 0.161238 0.622622 0.043 Uiso 1 1 calc R . . . .
C25 C -0.1078(3) 0.24510(14) 0.6935(2) 0.0323(7) Uani 1 1 d . . . . .
H25 H -0.180285 0.246864 0.714856 0.039 Uiso 1 1 calc R . . . .
C26 C -0.0185(3) 0.29381(13) 0.7175(2) 0.0285(6) Uani 1 1 d . . . . .
H26 H -0.028125 0.328186 0.757164 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6344(3) 0.41684(14) 0.8458(2) 0.0282(6) Uani 1 1 d . . . . .
C32 C 0.5799(3) 0.47035(14) 0.8722(2) 0.0358(7) Uani 1 1 d . . . . .
H32 H 0.489506 0.470664 0.861404 0.043 Uiso 1 1 calc R . . . .
C33 C 0.6543(3) 0.52328(16) 0.9140(3) 0.0464(8) Uani 1 1 d . . . . .
H33 H 0.615036 0.559404 0.931022 0.056 Uiso 1 1 calc R . . . .
C34 C 0.7853(4) 0.52282(18) 0.9303(3) 0.0500(9) Uani 1 1 d . . . . .
H34 H 0.837195 0.558757 0.958594 0.060 Uiso 1 1 calc R . . . .
C35 C 0.8417(3) 0.46937(18) 0.9053(3) 0.0484(9) Uani 1 1 d . . . . .
H35 H 0.932391 0.468898 0.917349 0.058 Uiso 1 1 calc R . . . .
C36 C 0.7669(3) 0.41708(16) 0.8631(2) 0.0360(7) Uani 1 1 d . . . . .
H36 H 0.806341 0.381115 0.845786 0.043 Uiso 1 1 calc R . . . .
C41 C 0.6147(2) 0.27874(13) 0.80717(18) 0.0224(5) Uani 1 1 d . . . . .
C42 C 0.5672(3) 0.22867(13) 0.7414(2) 0.0262(6) Uani 1 1 d . . . . .
H42 H 0.492313 0.234621 0.683226 0.031 Uiso 1 1 calc R . . . .
C43 C 0.6278(3) 0.17024(14) 0.7598(2) 0.0313(6) Uani 1 1 d . . . . .
H43 H 0.593539 0.136207 0.714747 0.038 Uiso 1 1 calc R . . . .
C44 C 0.7377(3) 0.16120(13) 0.8433(2) 0.0320(7) Uani 1 1 d . . . . .
H44 H 0.780041 0.121235 0.855217 0.038 Uiso 1 1 calc R . . . .
C45 C 0.7858(3) 0.21042(14) 0.9092(2) 0.0316(6) Uani 1 1 d . . . . .
H45 H 0.861761 0.204267 0.966474 0.038 Uiso 1 1 calc R . . . .
C46 C 0.7245(3) 0.26876(14) 0.8928(2) 0.0272(6) Uani 1 1 d . . . . .
H46 H 0.757088 0.302024 0.939685 0.033 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 Cl1 2.3674(7) . ?
Pd1 Cl2 2.3566(8) . ?
Pd1 P1 2.2331(7) . ?
Pd1 P2 2.2227(7) . ?
P1 N1 1.654(2) . ?
P1 C11 1.837(3) . ?
P1 C21 1.819(3) . ?
P2 N2 1.649(2) . ?
P2 C31 1.833(3) . ?
P2 C41 1.826(3) . ?
O1 B1 1.443(3) . ?
O1 C7 1.407(3) . ?
B1 N1 1.525(3) . ?
B1 N2 1.523(3) . ?
B1 N3 1.661(3) . ?
N1 C1 1.490(3) . ?
N2 C6 1.489(3) . ?
N3 H3 1.00(3) . ?
N3 C3 1.498(4) . ?
N3 C4 1.494(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.517(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.509(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C12 1.395(4) . ?
C11 C16 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.395(4) . ?
C21 C26 1.398(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C26 H26 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C36 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C46 1.400(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9500 . ?

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
Cl2 Pd1 Cl1 88.53(3) . . ?
P1 Pd1 Cl1 89.71(3) . . ?
P1 Pd1 Cl2 174.50(3) . . ?
P2 Pd1 Cl1 174.47(3) . . ?
P2 Pd1 Cl2 86.63(3) . . ?
P2 Pd1 P1 95.35(3) . . ?
N1 P1 Pd1 119.78(8) . . ?
N1 P1 C11 108.84(11) . . ?
N1 P1 C21 104.10(11) . . ?
C11 P1 Pd1 106.43(9) . . ?
C21 P1 Pd1 111.61(8) . . ?
C21 P1 C11 105.22(12) . . ?
N2 P2 Pd1 120.15(8) . . ?
N2 P2 C31 106.47(13) . . ?
N2 P2 C41 105.51(11) . . ?
C31 P2 Pd1 109.50(9) . . ?
C41 P2 Pd1 106.51(9) . . ?
C41 P2 C31 108.17(13) . . ?
C7 O1 B1 116.0(2) . . ?
O1 B1 N1 113.9(2) . . ?
O1 B1 N2 113.5(2) . . ?
O1 B1 N3 100.10(19) . . ?
N1 B1 N3 105.24(19) . . ?
N2 B1 N1 116.6(2) . . ?
N2 B1 N3 105.25(19) . . ?
B1 N1 P1 131.87(16) . . ?
C1 N1 P1 114.46(16) . . ?
C1 N1 B1 111.08(19) . . ?
B1 N2 P2 133.00(17) . . ?
C6 N2 P2 114.33(17) . . ?
C6 N2 B1 111.7(2) . . ?
B1 N3 H3 113.5(17) . . ?
C3 N3 B1 112.30(19) . . ?
C3 N3 H3 102.2(18) . . ?
C4 N3 B1 112.6(2) . . ?
C4 N3 H3 106.6(17) . . ?
C4 N3 C3 109.1(2) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.4(2) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.7(2) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
N3 C3 C2 110.6(2) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 C5 110.6(2) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.3(2) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N2 C6 C5 111.1(2) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 P1 123.5(2) . . ?
C16 C11 P1 118.1(2) . . ?
C16 C11 C12 118.4(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 121.7(3) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C22 C21 P1 118.2(2) . . ?
C22 C21 C26 119.2(2) . . ?
C26 C21 P1 122.6(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C32 C31 P2 117.1(2) . . ?
C36 C31 P2 124.5(2) . . ?
C36 C31 C32 118.3(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C42 C41 P2 118.26(19) . . ?
C42 C41 C46 118.7(2) . . ?
C46 C41 P2 122.9(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0(3) . . ?
C45 C46 H46 120.0 . . ?

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
Pd1 P1 N1 B1 -18.0(3) . . . . ?
Pd1 P1 N1 C1 -177.80(14) . . . . ?
Pd1 P1 C11 C12 -159.0(2) . . . . ?
Pd1 P1 C11 C16 23.0(2) . . . . ?
Pd1 P1 C21 C22 -89.3(2) . . . . ?
Pd1 P1 C21 C26 89.8(2) . . . . ?
Pd1 P2 N2 B1 7.7(3) . . . . ?
Pd1 P2 N2 C6 175.20(17) . . . . ?
Pd1 P2 C31 C32 -38.7(3) . . . . ?
Pd1 P2 C31 C36 145.5(2) . . . . ?
Pd1 P2 C41 C42 84.8(2) . . . . ?
Pd1 P2 C41 C46 -90.2(2) . . . . ?
P1 N1 C1 C2 -133.84(19) . . . . ?
P1 C11 C12 C13 -178.0(2) . . . . ?
P1 C11 C16 C15 177.3(2) . . . . ?
P1 C21 C22 C23 -177.8(2) . . . . ?
P1 C21 C26 C25 177.0(2) . . . . ?
P2 N2 C6 C5 127.4(2) . . . . ?
P2 C31 C32 C33 -175.5(3) . . . . ?
P2 C31 C36 C35 175.7(3) . . . . ?
P2 C41 C42 C43 -175.7(2) . . . . ?
P2 C41 C46 C45 176.9(2) . . . . ?
O1 B1 N1 P1 -111.6(2) . . . . ?
O1 B1 N1 C1 48.8(3) . . . . ?
O1 B1 N2 P2 117.5(2) . . . . ?
O1 B1 N2 C6 -50.2(3) . . . . ?
O1 B1 N3 C3 -61.1(2) . . . . ?
O1 B1 N3 C4 62.5(2) . . . . ?
B1 N1 C1 C2 62.2(3) . . . . ?
B1 N2 C6 C5 -62.4(3) . . . . ?
B1 N3 C3 C2 -54.0(3) . . . . ?
B1 N3 C4 C5 53.9(3) . . . . ?
N1 P1 C11 C12 70.6(3) . . . . ?
N1 P1 C11 C16 -107.4(2) . . . . ?
N1 P1 C21 C22 41.2(2) . . . . ?
N1 P1 C21 C26 -139.7(2) . . . . ?
N1 B1 N2 P2 -17.8(4) . . . . ?
N1 B1 N2 C6 174.4(2) . . . . ?
N1 B1 N3 C3 57.3(2) . . . . ?
N1 B1 N3 C4 -179.1(2) . . . . ?
N1 C1 C2 C3 -56.4(3) . . . . ?
N2 P2 C31 C32 92.7(2) . . . . ?
N2 P2 C31 C36 -83.2(3) . . . . ?
N2 P2 C41 C42 -43.9(2) . . . . ?
N2 P2 C41 C46 141.0(2) . . . . ?
N2 B1 N1 P1 23.7(3) . . . . ?
N2 B1 N1 C1 -176.0(2) . . . . ?
N2 B1 N3 C3 -179.0(2) . . . . ?
N2 B1 N3 C4 -55.4(3) . . . . ?
N3 B1 N1 P1 139.82(19) . . . . ?
N3 B1 N1 C1 -59.9(2) . . . . ?
N3 B1 N2 P2 -134.0(2) . . . . ?
N3 B1 N2 C6 58.3(3) . . . . ?
N3 C4 C5 C6 -54.4(3) . . . . ?
C1 C2 C3 N3 52.8(3) . . . . ?
C3 N3 C4 C5 179.3(2) . . . . ?
C4 N3 C3 C2 -179.5(2) . . . . ?
C4 C5 C6 N2 58.0(3) . . . . ?
C7 O1 B1 N1 68.6(3) . . . . ?
C7 O1 B1 N2 -68.0(3) . . . . ?
C7 O1 B1 N3 -179.6(2) . . . . ?
C11 P1 N1 B1 104.7(2) . . . . ?
C11 P1 N1 C1 -55.2(2) . . . . ?
C11 P1 C21 C22 155.6(2) . . . . ?
C11 P1 C21 C26 -25.2(2) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C11 1.0(5) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C21 P1 N1 B1 -143.5(2) . . . . ?
C21 P1 N1 C1 56.7(2) . . . . ?
C21 P1 C11 C12 -40.4(3) . . . . ?
C21 P1 C11 C16 141.6(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C21 C26 C25 -3.9(4) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 2.1(4) . . . . ?
C26 C21 C22 C23 3.1(4) . . . . ?
C31 P2 N2 B1 -117.3(3) . . . . ?
C31 P2 N2 C6 50.2(2) . . . . ?
C31 P2 C41 C42 -157.5(2) . . . . ?
C31 P2 C41 C46 27.4(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C31 -0.6(5) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
C41 P2 N2 B1 127.8(2) . . . . ?
C41 P2 N2 C6 -64.7(2) . . . . ?
C41 P2 C31 C32 -154.4(2) . . . . ?
C41 P2 C31 C36 29.8(3) . . . . ?
C41 C42 C43 C44 -1.0(4) . . . . ?
C42 C41 C46 C45 1.8(4) . . . . ?
C42 C43 C44 C45 1.0(4) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C41 -1.8(4) . . . . ?
C46 C41 C42 C43 -0.5(4) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
