#------------------------------------------------------------------------------
#$Date: 2022-01-27 12:25:15 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4038980
loop_
_publ_author_name
'Major, Máté M.'
'Császár, Zsófia'
'Bényei, Attila C.'
'Balogh, Szabolcs'
'Bakos, József'
'Farkas, Gergely'
_publ_section_title
;
 Backbone effects in the synthesis, coordination chemistry and catalytic
 properties of new chiral heterobidentate ligands with P,N and S,N donor
 sets
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              121332
_journal_paper_doi               10.1016/j.jorganchem.2020.121332
_journal_volume                  921
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H26 Cl2 N P Pd'
_chemical_formula_sum            'C19 H26 Cl2 N P Pd'
_chemical_formula_weight         476.68
_chemical_name_common            CSZS355
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 92.288(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2972(5)
_cell_length_b                   16.7556(7)
_cell_length_c                   11.4331(5)
_cell_measurement_reflns_used    213
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      26.0328
_cell_measurement_theta_min      1.7288
_cell_volume                     2162.46(16)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34994
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.18
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.608
_refine_ls_abs_structure_details
;

Flack x determined using 3024 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(14)
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0333
_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)+(0.0280P)²+0.9226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                7139
_reflns_number_total             8122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JOC-2020-921-121332.cif
_cod_data_source_block           R_R_R_N_C2
_cod_database_code               4038980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1280(6) 0.2137(4) 0.0542(5) 0.0537(16) Uani d . . . 1 . .
H H1 0.197775 0.180402 0.04205 0.064 Uiso calc U . R 1 . .
C C2 0.0292(6) 0.1557(4) 0.0763(6) 0.0603(17) Uani d . . . 1 . .
H H2 -0.042299 0.186686 0.090872 0.072 Uiso calc U . R 1 . .
C C10 0.1139(7) 0.2653(6) -0.0567(6) 0.068(2) Uani d . . . 1 . .
H H10A 0.167264 0.30984 -0.050625 0.102 Uiso calc U . R 1 . .
H H10B 0.033891 0.284469 -0.064724 0.102 Uiso calc U . R 1 . .
H H10C 0.13169 0.233865 -0.123931 0.102 Uiso calc U . R 1 . .
C C11 0.2916(7) 0.3257(6) 0.1678(6) 0.0529(19) Uani d . . . 1 . .
C C12 0.2870(10) 0.4069(7) 0.1531(9) 0.078(3) Uani d . . . 1 . .
H H12 0.216591 0.434237 0.163383 0.094 Uiso calc U . R 1 . .
C C13 0.3888(12) 0.4483(8) 0.1226(11) 0.101(4) Uani d . . . 1 . .
H H13 0.385539 0.503486 0.114286 0.121 Uiso calc U . R 1 . .
C C14 0.4904(11) 0.4103(10) 0.1052(9) 0.095(4) Uani d . . . 1 . .
H H14 0.556142 0.438546 0.08156 0.113 Uiso calc U . R 1 . .
C C15 0.4978(9) 0.3291(9) 0.1224(8) 0.082(3) Uani d . . . 1 . .
H H15 0.569157 0.3025 0.113942 0.098 Uiso calc U . R 1 . .
C C14A -0.1378(8) 0.4286(5) 0.3061(8) 0.068(2) Uani d . . . 1 . .
H H14A -0.199923 0.460025 0.330865 0.081 Uiso calc U . R 1 . .
C C16 0.3963(8) 0.2872(7) 0.1529(8) 0.072(3) Uani d . . . 1 . .
H H16 0.400362 0.232194 0.163074 0.087 Uiso calc U . R 1 . .
C C20 0.0029(9) 0.1028(6) -0.0295(8) 0.093(3) Uani d . . . 1 . .
H H20A -0.059357 0.066138 -0.012393 0.139 Uiso calc U . R 1 . .
H H20B 0.072898 0.07354 -0.047582 0.139 Uiso calc U . R 1 . .
H H20C -0.021413 0.135323 -0.095258 0.139 Uiso calc U . R 1 . .
C C21 0.0448(6) 0.3337(4) 0.2328(5) 0.0432(15) Uani d . . . 1 . .
C C22 0.0290(8) 0.3478(6) 0.3497(6) 0.064(2) Uani d . . . 1 . .
H H22 0.079307 0.323215 0.405074 0.077 Uiso calc U . R 1 . .
C C23 -0.0587(9) 0.3969(6) 0.3868(7) 0.080(3) Uani d . . . 1 . .
H H23 -0.064368 0.408573 0.465935 0.097 Uiso calc U . R 1 . .
C C25 -0.1266(8) 0.4148(6) 0.1904(8) 0.072(2) Uani d . . . 1 . .
H H25 -0.181359 0.436388 0.136295 0.087 Uiso calc U . R 1 . .
C C26 -0.0352(7) 0.3692(6) 0.1526(6) 0.0598(18) Uani d . . . 1 . .
H H26 -0.026277 0.361861 0.07277 0.072 Uiso calc U . R 1 . .
C C40 -0.0454(10) 0.0705(8) 0.2409(13) 0.124(5) Uani d . . . 1 . .
H H40 -0.093377 0.074567 0.167846 0.149 Uiso calc U . R 1 . .
C C41 -0.0476(15) -0.0103(11) 0.2377(19) 0.195(9) Uani d . . . 1 . .
H H41A -0.083273 -0.030262 0.306699 0.292 Uiso calc U . R 1 . .
H H41B 0.031877 -0.030275 0.23459 0.292 Uiso calc U . R 1 . .
H H41C -0.092898 -0.027672 0.169585 0.292 Uiso calc U . R 1 . .
C C42 -0.1193(11) 0.1261(11) 0.2988(13) 0.154(7) Uani d . . . 1 . .
H H42A -0.165913 0.098208 0.35411 0.231 Uiso calc U . R 1 . .
H H42B -0.17085 0.152218 0.242058 0.231 Uiso calc U . R 1 . .
H H42C -0.070776 0.165163 0.339165 0.231 Uiso calc U . R 1 . .
C C51 0.5799(6) 0.2963(4) 0.5561(5) 0.0471(14) Uani d . . . 1 . .
H H51 0.493384 0.293654 0.558268 0.056 Uiso calc U . R 1 . .
C C52 0.6136(6) 0.3849(4) 0.5470(5) 0.0502(14) Uani d . . . 1 . .
H H52 0.699256 0.386328 0.536701 0.06 Uiso calc U . R 1 . .
C C60 0.6164(8) 0.2468(7) 0.4511(6) 0.072(2) Uani d . . . 1 . .
H H60A 0.598188 0.191596 0.464193 0.108 Uiso calc U . R 1 . .
H H60B 0.700008 0.252521 0.44133 0.108 Uiso calc U . R 1 . .
H H60C 0.573991 0.265046 0.381732 0.108 Uiso calc U . R 1 . .
C C61 0.7697(7) 0.2005(6) 0.6710(6) 0.0523(18) Uani d . . . 1 . .
C C62 0.7648(10) 0.1185(6) 0.6661(8) 0.074(3) Uani d . . . 1 . .
H H62 0.694474 0.091785 0.679471 0.089 Uiso calc U . R 1 . .
C C63 0.8665(12) 0.0761(8) 0.6407(10) 0.104(4) Uani d . . . 1 . .
H H63 0.864555 0.020634 0.637828 0.125 Uiso calc U . R 1 . .
C C64 0.9689(12) 0.1156(10) 0.6201(10) 0.105(5) Uani d . . . 1 . .
H H64 1.035851 0.086916 0.600857 0.126 Uiso calc U . R 1 . .
C C65 0.9743(9) 0.1967(9) 0.6273(9) 0.093(4) Uani d . . . 1 . .
H H65 1.045416 0.222647 0.614569 0.111 Uiso calc U . R 1 . .
C C66 0.8764(8) 0.2405(7) 0.6531(8) 0.071(3) Uani d . . . 1 . .
H H66 0.880637 0.295777 0.658664 0.085 Uiso calc U . R 1 . .
C C70 0.5562(8) 0.4249(6) 0.4386(7) 0.083(3) Uani d . . . 1 . .
H H70A 0.569694 0.48141 0.442461 0.124 Uiso calc U . R 1 . .
H H70B 0.472514 0.414601 0.435745 0.124 Uiso calc U . R 1 . .
H H70C 0.590308 0.403771 0.369518 0.124 Uiso calc U . R 1 . .
C C71 0.5280(6) 0.1951(4) 0.7547(5) 0.0431(15) Uani d . . . 1 . .
C C72 0.5287(8) 0.1783(5) 0.8741(6) 0.060(2) Uani d . . . 1 . .
H H72 0.588955 0.197415 0.924291 0.072 Uiso calc U . R 1 . .
C C73 0.4373(8) 0.1322(5) 0.9167(7) 0.068(2) Uani d . . . 1 . .
H H73 0.435933 0.122053 0.996571 0.082 Uiso calc U . R 1 . .
C C74 0.3507(8) 0.1019(5) 0.8450(7) 0.067(2) Uani d . . . 1 . .
H H74 0.290532 0.071648 0.875965 0.08 Uiso calc U . R 1 . .
C C75 0.3511(8) 0.1155(5) 0.7271(7) 0.064(2) Uani d . . . 1 . .
H H75 0.29321 0.092984 0.677215 0.077 Uiso calc U . R 1 . .
C C76 0.4392(7) 0.1634(5) 0.6830(6) 0.0565(17) Uani d . . . 1 . .
H H76 0.438111 0.174357 0.603231 0.068 Uiso calc U . R 1 . .
C C90 0.4673(7) 0.4525(6) 0.6804(8) 0.077(2) Uani d . . . 1 . .
H H90 0.423892 0.443563 0.6056 0.092 Uiso calc U . R 1 . .
C C91 0.4582(16) 0.5401(10) 0.703(2) 0.258(14) Uani d . . . 1 . .
H H91A 0.472868 0.569064 0.633017 0.387 Uiso calc U . R 1 . .
H H91B 0.515686 0.555079 0.763523 0.387 Uiso calc U . R 1 . .
H H91C 0.380162 0.55239 0.728486 0.387 Uiso calc U . R 1 . .
C C92 0.4058(9) 0.4050(8) 0.7660(11) 0.124(5) Uani d . . . 1 . .
H H92A 0.410637 0.349567 0.745742 0.187 Uiso calc U . R 1 . .
H H92B 0.324232 0.420978 0.766227 0.187 Uiso calc U . R 1 . .
H H92C 0.442224 0.413353 0.84233 0.187 Uiso calc U . R 1 . .
N N4 0.0611(5) 0.1083(4) 0.1857(5) 0.0587(16) Uani d . . . 1 . .
H H4 0.106987 0.06298 0.157865 0.07 Uiso calc U . R 1 . .
N N54 0.5925(5) 0.4280(4) 0.6605(5) 0.0501(14) Uani d . . . 1 . .
H H54 0.635603 0.478476 0.653829 0.06 Uiso calc U . R 1 . .
P P1 0.16107(14) 0.26711(12) 0.19267(13) 0.0415(4) Uani d . . . 1 . .
P P51 0.63988(14) 0.26009(12) 0.69818(13) 0.0397(4) Uani d . . . 1 . .
Cl Cl1 0.2066(2) 0.04943(15) 0.43032(17) 0.0730(6) Uani d . . . 1 . .
Cl Cl2 0.2907(2) 0.2417(2) 0.43783(19) 0.0833(8) Uani d . . . 1 . .
Cl Cl50 0.7231(2) 0.49195(14) 0.89625(17) 0.0744(6) Uani d . . . 1 . .
Cl Cl52 0.77543(18) 0.29467(18) 0.94207(16) 0.0697(6) Uani d . . . 1 . .
Pd Pd1 0.17613(4) 0.16532(3) 0.31061(4) 0.04827(15) Uani d . . . 1 . .
Pd Pd2 0.67844(4) 0.36925(2) 0.79936(4) 0.04295(14) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1041 0.0961 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1507 0.1611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9852 1.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 C10 . . 116.6(6)
C2 C1 P1 . . 107.1(4)
C10 C1 P1 . . 116.5(5)
C1 C2 N4 . . 108.9(5)
C1 C2 C20 . . 111.4(7)
N4 C2 C20 . . 112.6(7)
C16 C11 C12 . . 118.8(10)
C16 C11 P1 . . 118.8(8)
C12 C11 P1 . . 122.2(8)
C11 C12 C13 . . 119.7(11)
C14 C13 C12 . . 121.3(13)
C13 C14 C15 . . 119.9(11)
C14 C15 C16 . . 119.1(11)
C25 C14A C23 . . 120.6(8)
C11 C16 C15 . . 121.1(11)
C22 C21 C26 . . 117.4(7)
C22 C21 P1 . . 118.6(5)
C26 C21 P1 . . 123.9(5)
C23 C22 C21 . . 121.9(7)
C14A C23 C22 . . 119.1(8)
C14A C25 C26 . . 120.3(8)
C25 C26 C21 . . 120.5(7)
C41 C40 C42 . . 130.8(13)
C41 C40 N4 . . 114.8(12)
C42 C40 N4 . . 114.1(10)
C60 C51 C52 . . 113.3(6)
C60 C51 P51 . . 114.4(5)
C52 C51 P51 . . 107.2(4)
N54 C52 C70 . . 114.2(6)
N54 C52 C51 . . 110.8(5)
C70 C52 C51 . . 112.4(6)
C62 C61 C66 . . 120.3(9)
C62 C61 P51 . . 121.7(8)
C66 C61 P51 . . 117.9(7)
C61 C62 C63 . . 119.1(12)
C64 C63 C62 . . 120.1(13)
C63 C64 C65 . . 120.7(12)
C64 C65 C66 . . 120.8(12)
C65 C66 C61 . . 118.8(11)
C76 C71 C72 . . 118.7(7)
C76 C71 P51 . . 121.5(5)
C72 C71 P51 . . 119.7(6)
C73 C72 C71 . . 118.7(7)
C74 C73 C72 . . 121.7(7)
C73 C74 C75 . . 120.4(7)
C74 C75 C76 . . 118.9(8)
C71 C76 C75 . . 121.5(6)
C92 C90 C91 . . 112.3(11)
C92 C90 N54 . . 115.5(7)
C91 C90 N54 . . 111.5(9)
C2 N4 C40 . . 113.3(8)
C2 N4 Pd1 . . 116.1(4)
C40 N4 Pd1 . . 112.5(7)
C90 N54 C52 . . 116.3(6)
C90 N54 Pd2 . . 115.4(5)
C52 N54 Pd2 . . 110.2(4)
C21 P1 C11 . . 108.2(4)
C21 P1 C1 . . 113.3(3)
C11 P1 C1 . . 105.5(3)
C21 P1 Pd1 . . 111.6(2)
C11 P1 Pd1 . . 118.7(3)
C1 P1 Pd1 . . 99.2(2)
C71 P51 C61 . . 108.2(4)
C71 P51 C51 . . 106.1(3)
C61 P51 C51 . . 107.6(3)
C71 P51 Pd2 . . 116.1(2)
C61 P51 Pd2 . . 113.8(3)
C51 P51 Pd2 . . 104.4(2)
N4 Pd1 P1 . . 84.55(19)
N4 Pd1 Cl2 . . 172.9(2)
P1 Pd1 Cl2 . . 89.07(9)
N4 Pd1 Cl1 . . 95.16(19)
P1 Pd1 Cl1 . . 175.01(7)
Cl2 Pd1 Cl1 . . 91.47(10)
N54 Pd2 P51 . . 85.15(18)
N54 Pd2 Cl52 . . 174.88(18)
P51 Pd2 Cl52 . . 90.00(8)
N54 Pd2 Cl50 . . 91.73(18)
P51 Pd2 Cl50 . . 175.97(7)
Cl52 Pd2 Cl50 . . 93.04(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.509(10)
C1 C10 . 1.537(10)
C1 P1 . 1.844(6)
C2 N4 . 1.513(9)
C2 C20 . 1.519(10)
C11 C16 . 1.364(12)
C11 C12 . 1.371(12)
C11 P1 . 1.803(9)
C12 C13 . 1.399(14)
C13 C14 . 1.336(18)
C14 C15 . 1.375(16)
C15 C16 . 1.400(14)
C14A C25 . 1.354(12)
C14A C23 . 1.366(13)
C21 C22 . 1.376(9)
C21 C26 . 1.395(10)
C21 P1 . 1.797(7)
C22 C23 . 1.368(11)
C25 C26 . 1.369(11)
C40 C41 . 1.36(2)
C40 C42 . 1.430(17)
C40 N4 . 1.519(11)
C51 C60 . 1.530(10)
C51 C52 . 1.536(8)
C51 P51 . 1.838(6)
C52 N54 . 1.513(8)
C52 C70 . 1.530(9)
C61 C62 . 1.375(12)
C61 C66 . 1.401(13)
C61 P51 . 1.812(8)
C62 C63 . 1.391(14)
C63 C64 . 1.361(19)
C64 C65 . 1.363(18)
C65 C66 . 1.369(14)
C71 C76 . 1.377(10)
C71 C72 . 1.393(9)
C71 P51 . 1.807(7)
C72 C73 . 1.392(11)
C73 C74 . 1.350(12)
C74 C75 . 1.367(11)
C75 C76 . 1.389(10)
C90 C92 . 1.458(13)
C90 C91 . 1.496(19)
C90 N54 . 1.500(9)
N4 Pd1 . 2.120(6)
N54 Pd2 . 2.076(6)
P1 Pd1 . 2.1766(19)
P51 Pd2 . 2.198(2)
Cl1 Pd1 . 2.393(2)
Cl2 Pd1 . 2.298(3)
Cl50 Pd2 . 2.380(2)
Cl52 Pd2 . 2.298(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C10 H10B Cl52 1_454 0.96 2.93 3.855(9) 162.3
C22 H22 Cl2 . 0.93 2.76 3.560(8) 144.4
C26 H26 Cl52 1_454 0.93 2.87 3.394(7) 116.7
C51 H51 Cl2 . 0.98 2.77 3.604(6) 144.0
C52 H52 Cl1 2_656 0.98 2.95 3.429(6) 111.1
C72 H72 Cl52 . 0.93 2.66 3.465(9) 144.6
C76 H76 Cl2 . 0.93 2.72 3.467(7) 138.5
C91 H91B Cl50 . 0.96 2.94 3.73(2) 141.1
N4 H4 Cl50 2_646 0.98 2.36 3.287(7) 157.2
N54 H54 Cl1 2_656 0.98 2.38 3.249(6) 147.7
