#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:35:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/70/4037055.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_4037055
loop_
_publ_author_name
'Zhang, Haowei'
'Yang, Bing'
'Yang, Zhen'
'Lu, Hongjian'
'Li, Guigen'
_publ_section_title
;
 Asymmetric Synthesis of Chiral α-Methyl-α,β-diamino Acid Derivatives
 via Group-Assisted Purification Chemistry Using N-Phosphonyl Imines and a
 Ni(II)-Complexed Alanine Schiff Base.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7654
_journal_page_last               7661
_journal_paper_doi               10.1021/acs.joc.6b01385
_journal_volume                  81
_journal_year                    2016
_chemical_absolute_configuration r
_chemical_formula_sum            'C60.5 H57 Br Cl7 N6 Ni O4 P'
_chemical_formula_weight         1349.86
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6549(14)
_cell_length_b                   18.4780(18)
_cell_length_c                   21.6785(19)
_cell_measurement_reflns_used    530
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.148
_cell_measurement_theta_min      2.399
_cell_volume                     6229.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.1802
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15413
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.6251
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         10500
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                5125
_reflns_number_total             10500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo6b01385_si_003.cif
_cod_data_source_block           160314c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C60.50 H57 Br Cl7 N6 Ni O4 P'
_cod_database_code               4037055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.43460(4) 0.57486(4) 0.57377(3) 0.0466(2) Uani 1 1 d . . .
Br1 Br 0.54953(4) 0.53800(4) 0.74573(3) 0.0670(2) Uani 1 1 d . . .
P1 P 0.49914(11) 0.80657(9) 0.77803(7) 0.0522(5) Uani 1 1 d . . .
Cl1 Cl 0.5363(2) 0.0740(3) 0.7184(2) 0.2137(18) Uani 1 1 d . . .
Cl2 Cl 0.46233(19) -0.0055(3) 0.61517(18) 0.226(2) Uani 1 1 d . . .
Cl3 Cl 0.9082(5) 0.5538(6) 0.8670(4) 0.288(5) Uani 0.676(4) 1 d P A 1
Cl4 Cl 0.7443(4) 0.4889(4) 0.8406(4) 0.264(4) Uani 0.676(4) 1 d P A 1
Cl3' Cl 0.9669(8) 0.5284(8) 0.9503(6) 0.217(5) Uani 0.324(4) 1 d P . 2
Cl4' Cl 0.8618(10) 0.4847(10) 0.8533(8) 0.257(8) Uani 0.324(4) 1 d P A 2
Cl5 Cl 0.5972(3) 0.2637(3) 0.7163(3) 0.286(3) Uani 1 1 d . . .
Cl6 Cl 0.7232(4) 0.3663(4) 0.7361(3) 0.321(3) Uani 1 1 d . . .
Cl7 Cl 0.1140(4) 0.7011(3) 0.5594(3) 0.164(3) Uani 0.50 1 d P . .
Cl8 Cl -0.0325(5) 0.6943(5) 0.4802(4) 0.214(4) Uani 0.50 1 d P . .
N1 N 0.4819(3) 0.4839(3) 0.5852(2) 0.0580(16) Uani 1 1 d . . .
N2 N 0.3264(3) 0.5269(3) 0.5671(2) 0.0576(15) Uani 1 1 d . . .
N3 N 0.5337(3) 0.6254(2) 0.59717(18) 0.0422(13) Uani 1 1 d . . .
N4 N 0.4744(3) 0.7736(3) 0.70712(19) 0.0515(15) Uani 1 1 d . . .
H4 H 0.4487 0.8020 0.6796 0.062 Uiso 1 1 calc R . .
N5 N 0.6018(3) 0.7887(3) 0.7978(2) 0.0583(16) Uani 1 1 d . . .
N6 N 0.4640(3) 0.7546(3) 0.8331(2) 0.0611(16) Uani 1 1 d . . .
O1 O 0.4425(3) 0.3682(3) 0.6150(3) 0.116(2) Uani 1 1 d . . .
O2 O 0.3820(2) 0.6636(2) 0.55244(16) 0.0503(12) Uani 1 1 d . . .
O3 O 0.3949(3) 0.7814(2) 0.57572(17) 0.0642(13) Uani 1 1 d . . .
O4 O 0.4668(3) 0.8828(2) 0.77586(19) 0.0693(14) Uani 1 1 d . . .
C1 C 0.4267(4) 0.4313(4) 0.5962(3) 0.070(2) Uani 1 1 d . . .
C2 C 0.3366(4) 0.4573(4) 0.5882(3) 0.070(2) Uani 1 1 d . . .
C3 C 0.2640(4) 0.4187(4) 0.5998(4) 0.090(3) Uani 1 1 d . . .
H3 H 0.2714 0.3732 0.6179 0.108 Uiso 1 1 calc R . .
C4 C 0.1819(4) 0.4444(4) 0.5858(4) 0.086(3) Uani 1 1 d . . .
H4A H 0.1344 0.4163 0.5922 0.103 Uiso 1 1 calc R . .
C5 C 0.1720(4) 0.5157(4) 0.5612(3) 0.084(3) Uani 1 1 d . . .
H5 H 0.1183 0.5358 0.5491 0.101 Uiso 1 1 calc R . .
C6 C 0.2495(4) 0.5544(4) 0.5563(3) 0.069(2) Uani 1 1 d . . .
H6 H 0.2449 0.6027 0.5445 0.083 Uiso 1 1 calc R . .
C7 C 0.5688(4) 0.4685(4) 0.5837(3) 0.061(2) Uani 1 1 d . . .
C8 C 0.6326(3) 0.5239(3) 0.5912(3) 0.0542(19) Uani 1 1 d . . .
C9 C 0.7176(4) 0.5030(4) 0.5883(3) 0.062(2) Uani 1 1 d . . .
H9 H 0.7608 0.5374 0.5963 0.074 Uiso 1 1 calc R . .
C10 C 0.7403(5) 0.4326(4) 0.5741(3) 0.083(3) Uani 1 1 d . . .
H10 H 0.7975 0.4193 0.5740 0.099 Uiso 1 1 calc R . .
C11 C 0.6765(4) 0.3849(4) 0.5605(3) 0.084(3) Uani 1 1 d . . .
H11 H 0.6900 0.3392 0.5465 0.101 Uiso 1 1 calc R . .
C12 C 0.5971(4) 0.3994(4) 0.5660(3) 0.071(2) Uani 1 1 d . . .
H12 H 0.5565 0.3629 0.5579 0.086 Uiso 1 1 calc R . .
C13 C 0.6126(3) 0.5998(3) 0.6045(2) 0.0431(17) Uani 1 1 d . . .
C14 C 0.6930(3) 0.6436(3) 0.6276(2) 0.0460(17) Uani 1 1 d . . .
C15 C 0.7273(4) 0.6426(4) 0.6900(3) 0.0583(19) Uani 1 1 d . . .
H15 H 0.7006 0.6176 0.7197 0.070 Uiso 1 1 calc R . .
C16 C 0.8043(4) 0.6813(4) 0.7059(3) 0.072(2) Uani 1 1 d . . .
H16 H 0.8288 0.6807 0.7471 0.087 Uiso 1 1 calc R . .
C17 C 0.8434(4) 0.7184(4) 0.6656(3) 0.069(2) Uani 1 1 d . . .
H17 H 0.8923 0.7451 0.6792 0.083 Uiso 1 1 calc R . .
C18 C 0.8136(4) 0.7180(4) 0.6047(3) 0.062(2) Uani 1 1 d . . .
H18 H 0.8444 0.7412 0.5762 0.074 Uiso 1 1 calc R . .
C19 C 0.7372(4) 0.6831(3) 0.5846(3) 0.0536(19) Uani 1 1 d . . .
H19 H 0.7147 0.6854 0.5430 0.064 Uiso 1 1 calc R . .
C20 C 0.4219(4) 0.7191(3) 0.5777(2) 0.0450(17) Uani 1 1 d . . .
C21 C 0.5096(3) 0.7017(3) 0.6164(2) 0.0450(17) Uani 1 1 d . . .
C22 C 0.4929(4) 0.7003(3) 0.6878(2) 0.0441(17) Uani 1 1 d . . .
H22 H 0.5462 0.6847 0.7123 0.053 Uiso 1 1 calc R . .
C23 C 0.4220(4) 0.6481(3) 0.7010(2) 0.0499(17) Uani 1 1 d . . .
C24 C 0.4391(3) 0.5748(4) 0.7269(2) 0.0563(17) Uani 1 1 d . . .
C25 C 0.3712(4) 0.5303(4) 0.7393(3) 0.069(2) Uani 1 1 d . . .
H25 H 0.3818 0.4839 0.7550 0.083 Uiso 1 1 calc R . .
C26 C 0.2867(4) 0.5564(4) 0.7278(3) 0.078(2) Uani 1 1 d . . .
H26 H 0.2413 0.5268 0.7359 0.093 Uiso 1 1 calc R . .
C27 C 0.2695(4) 0.6265(4) 0.7041(3) 0.066(2) Uani 1 1 d . . .
H27 H 0.2133 0.6437 0.6988 0.079 Uiso 1 1 calc R . .
C28 C 0.3334(4) 0.6680(4) 0.6894(3) 0.0552(19) Uani 1 1 d . . .
H28 H 0.3197 0.7124 0.6706 0.066 Uiso 1 1 calc R . .
C29 C 0.5701(4) 0.7641(3) 0.6040(3) 0.0519(18) Uani 1 1 d . . .
H29A H 0.5944 0.7551 0.5660 0.078 Uiso 1 1 calc R . .
H29B H 0.6154 0.7676 0.6377 0.078 Uiso 1 1 calc R . .
H29C H 0.5383 0.8086 0.6005 0.078 Uiso 1 1 calc R . .
C30 C 0.6132(4) 0.7480(3) 0.8573(3) 0.060(2) Uani 1 1 d . . .
H30 H 0.6155 0.7829 0.8915 0.072 Uiso 1 1 calc R . .
C31 C 0.5331(4) 0.7044(4) 0.8574(3) 0.062(2) Uani 1 1 d . . .
H31 H 0.5351 0.6645 0.8277 0.075 Uiso 1 1 calc R . .
C32 C 0.5275(5) 0.6720(4) 0.9222(3) 0.078(3) Uani 1 1 d . . .
H32A H 0.4744 0.6451 0.9228 0.094 Uiso 1 1 calc R . .
H32B H 0.5295 0.7100 0.9532 0.094 Uiso 1 1 calc R . .
C33 C 0.6069(5) 0.6208(4) 0.9351(3) 0.086(3) Uani 1 1 d . . .
H33A H 0.6085 0.6011 0.9767 0.103 Uiso 1 1 calc R . .
H33B H 0.6007 0.5807 0.9061 0.103 Uiso 1 1 calc R . .
C34 C 0.6883(5) 0.6587(4) 0.9292(3) 0.089(3) Uani 1 1 d . . .
H34A H 0.7346 0.6235 0.9340 0.107 Uiso 1 1 calc R . .
H34B H 0.6986 0.6931 0.9630 0.107 Uiso 1 1 calc R . .
C35 C 0.6927(5) 0.6992(4) 0.8681(3) 0.075(2) Uani 1 1 d . . .
H35A H 0.6933 0.6651 0.8342 0.090 Uiso 1 1 calc R . .
H35B H 0.7446 0.7281 0.8705 0.090 Uiso 1 1 calc R . .
C36 C 0.6714(4) 0.8331(4) 0.7773(3) 0.068(2) Uani 1 1 d . . .
H36A H 0.6500 0.8570 0.7388 0.081 Uiso 1 1 calc R . .
H36B H 0.7179 0.8013 0.7686 0.081 Uiso 1 1 calc R . .
C37 C 0.7082(4) 0.8911(4) 0.8242(3) 0.068(2) Uani 1 1 d . . .
C38 C 0.6526(5) 0.9402(4) 0.8477(3) 0.075(2) Uani 1 1 d . . .
H38 H 0.5937 0.9363 0.8358 0.090 Uiso 1 1 calc R . .
C39 C 0.6828(5) 0.9945(4) 0.8883(3) 0.077(2) Uani 1 1 d . . .
H39 H 0.6435 1.0261 0.9031 0.092 Uiso 1 1 calc R . .
C40 C 0.7619(5) 1.0028(4) 0.9060(3) 0.085(3) Uani 1 1 d . . .
H40 H 0.7794 1.0414 0.9318 0.102 Uiso 1 1 calc R . .
C41 C 0.8281(5) 0.9522(4) 0.8865(3) 0.076(2) Uani 1 1 d . . .
C42 C 0.7969(5) 0.8971(4) 0.8435(3) 0.072(2) Uani 1 1 d . . .
C43 C 0.8576(5) 0.8484(4) 0.8209(3) 0.082(3) Uani 1 1 d . . .
H43 H 0.8412 0.8118 0.7926 0.098 Uiso 1 1 calc R . .
C44 C 0.9425(5) 0.8602(5) 0.8443(4) 0.093(3) Uani 1 1 d . . .
H44 H 0.9839 0.8301 0.8305 0.112 Uiso 1 1 calc R . .
C45 C 0.9704(5) 0.9140(5) 0.8871(4) 0.097(3) Uani 1 1 d . . .
H45 H 1.0284 0.9175 0.9018 0.117 Uiso 1 1 calc R . .
C46 C 0.9163(5) 0.9587(5) 0.9064(3) 0.087(3) Uani 1 1 d . . .
H46 H 0.9357 0.9956 0.9337 0.105 Uiso 1 1 calc R . .
C47 C 0.3757(4) 0.7405(4) 0.8369(3) 0.065(2) Uani 1 1 d . . .
H47A H 0.3674 0.6885 0.8384 0.078 Uiso 1 1 calc R . .
H47B H 0.3426 0.7582 0.7994 0.078 Uiso 1 1 calc R . .
C48 C 0.3392(4) 0.7752(4) 0.8941(3) 0.072(2) Uani 1 1 d . . .
C49 C 0.3875(5) 0.8218(4) 0.9290(3) 0.081(3) Uani 1 1 d . . .
H49 H 0.4434 0.8319 0.9211 0.097 Uiso 1 1 calc R . .
C50 C 0.3512(5) 0.8568(4) 0.9795(3) 0.088(3) Uani 1 1 d . . .
H50 H 0.3831 0.8897 1.0052 0.106 Uiso 1 1 calc R . .
C51 C 0.2701(5) 0.8405(5) 0.9883(3) 0.095(3) Uani 1 1 d . . .
H51 H 0.2478 0.8631 1.0213 0.114 Uiso 1 1 calc R . .
C52 C 0.2184(5) 0.7951(5) 0.9543(3) 0.092(3) Uani 1 1 d . . .
C53 C 0.2519(5) 0.7579(4) 0.9049(3) 0.084(3) Uani 1 1 d . . .
C54 C 0.2020(5) 0.7072(4) 0.8717(3) 0.089(3) Uani 1 1 d . . .
H54 H 0.2263 0.6811 0.8414 0.107 Uiso 1 1 calc R . .
C55 C 0.1197(6) 0.6928(5) 0.8805(4) 0.102(3) Uani 1 1 d . . .
H55 H 0.0857 0.6620 0.8541 0.122 Uiso 1 1 calc R . .
C56 C 0.0854(6) 0.7289(5) 0.9350(4) 0.112(3) Uani 1 1 d . . .
H56 H 0.0305 0.7187 0.9451 0.135 Uiso 1 1 calc R . .
C57 C 0.1368(5) 0.7766(5) 0.9686(4) 0.102(3) Uani 1 1 d . . .
H57 H 0.1167 0.7980 1.0030 0.122 Uiso 1 1 calc R . .
C58 C 0.4512(6) 0.0215(7) 0.6895(5) 0.159(5) Uani 1 1 d . . .
H58A H 0.3983 0.0487 0.6897 0.191 Uiso 1 1 calc R . .
H58B H 0.4478 -0.0207 0.7157 0.191 Uiso 1 1 calc R . .
C59 C 0.8185(9) 0.5451(10) 0.8160(7) 0.137(6) Uani 0.676(4) 1 d P A 1
H59A H 0.7928 0.5925 0.8083 0.165 Uiso 0.676(4) 1 calc PR A 1
H59B H 0.8346 0.5271 0.7769 0.165 Uiso 0.676(4) 1 calc PR A 1
C59' C 0.901(3) 0.563(3) 0.889(3) 0.21(3) Uani 0.324(4) 1 d P A 2
H59C H 0.9331 0.5914 0.8621 0.254 Uiso 0.324(4) 1 calc PR A 2
H59D H 0.8555 0.5919 0.9030 0.254 Uiso 0.324(4) 1 calc PR A 2
C60 C 0.6161(7) 0.3547(6) 0.7229(6) 0.145(4) Uani 1 1 d . . .
H60A H 0.5935 0.3793 0.6849 0.174 Uiso 1 1 calc R . .
H60B H 0.5884 0.3745 0.7570 0.174 Uiso 1 1 calc R . .
C61 C 0.0049(18) 0.6935(17) 0.5577(13) 0.190(13) Uani 0.50 1 d P . .
H61A H -0.0186 0.7336 0.5783 0.228 Uiso 0.50 1 d PR . .
H61B H -0.0110 0.6496 0.5772 0.228 Uiso 0.50 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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'
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
N3 Ni1 N1 96.5(2) . .
N3 Ni1 O2 87.47(18) . .
N1 Ni1 O2 173.11(19) . .
N3 Ni1 N2 167.65(19) . .
N1 Ni1 N2 85.7(2) . .
O2 Ni1 N2 91.58(19) . .
O4 P1 N5 120.9(3) . .
O4 P1 N4 106.0(2) . .
N5 P1 N4 106.5(2) . .
O4 P1 N6 115.1(3) . .
N5 P1 N6 95.2(2) . .
N4 P1 N6 113.0(2) . .
C59' Cl3' Cl3' 154(2) . 2_757
Cl8 Cl7 C61 34.5(10) 2_556 .
C61 Cl8 Cl8 100.0(19) 2_556 2_556
C61 Cl8 Cl7 87.0(19) 2_556 2_556
Cl8 Cl8 Cl7 171.5(11) 2_556 2_556
C61 Cl8 C61 133.9(14) 2_556 .
Cl8 Cl8 C61 33.9(11) 2_556 .
Cl7 Cl8 C61 139.0(12) 2_556 .
C1 N1 C7 120.6(5) . .
C1 N1 Ni1 115.4(4) . .
C7 N1 Ni1 124.1(4) . .
C6 N2 C2 119.8(5) . .
C6 N2 Ni1 128.9(5) . .
C2 N2 Ni1 110.1(4) . .
C13 N3 C21 123.8(4) . .
C13 N3 Ni1 127.1(4) . .
C21 N3 Ni1 108.6(3) . .
C22 N4 P1 125.2(4) . .
C22 N4 H4 117.4 . .
P1 N4 H4 117.4 . .
C36 N5 C30 121.6(5) . .
C36 N5 P1 122.9(4) . .
C30 N5 P1 110.1(4) . .
C47 N6 C31 122.9(5) . .
C47 N6 P1 123.3(4) . .
C31 N6 P1 109.1(4) . .
C20 O2 Ni1 114.5(3) . .
O1 C1 N1 128.8(6) . .
O1 C1 C2 119.4(6) . .
N1 C1 C2 111.7(6) . .
N2 C2 C3 118.4(6) . .
N2 C2 C1 114.7(6) . .
C3 C2 C1 127.0(7) . .
C4 C3 C2 123.3(7) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C4 C5 117.5(7) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
C6 C5 C4 115.9(6) . .
C6 C5 H5 122.1 . .
C4 C5 H5 122.1 . .
N2 C6 C5 124.7(6) . .
N2 C6 H6 117.7 . .
C5 C6 H6 117.7 . .
N1 C7 C12 121.7(5) . .
N1 C7 C8 121.7(6) . .
C12 C7 C8 116.1(5) . .
C9 C8 C7 117.2(6) . .
C9 C8 C13 119.8(5) . .
C7 C8 C13 122.9(5) . .
C10 C9 C8 122.5(6) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C11 C10 C9 117.4(7) . .
C11 C10 H10 121.3 . .
C9 C10 H10 121.3 . .
C12 C11 C10 123.1(7) . .
C12 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
C11 C12 C7 123.0(7) . .
C11 C12 H12 118.5 . .
C7 C12 H12 118.5 . .
N3 C13 C8 122.5(5) . .
N3 C13 C14 125.1(5) . .
C8 C13 C14 112.5(4) . .
C15 C14 C19 118.6(5) . .
C15 C14 C13 121.3(5) . .
C19 C14 C13 120.0(5) . .
C14 C15 C16 116.9(6) . .
C14 C15 H15 121.5 . .
C16 C15 H15 121.5 . .
C17 C16 C15 123.5(6) . .
C17 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
C16 C17 C18 120.8(6) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C19 120.0(6) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C14 120.0(6) . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
O3 C20 O2 125.6(5) . .
O3 C20 C21 119.5(5) . .
O2 C20 C21 114.7(5) . .
N3 C21 C29 117.9(4) . .
N3 C21 C20 105.8(4) . .
C29 C21 C20 105.8(4) . .
N3 C21 C22 108.9(4) . .
C29 C21 C22 110.7(4) . .
C20 C21 C22 107.0(4) . .
N4 C22 C23 111.3(5) . .
N4 C22 C21 108.9(4) . .
C23 C22 C21 113.3(4) . .
N4 C22 H22 107.7 . .
C23 C22 H22 107.7 . .
C21 C22 H22 107.7 . .
C28 C23 C24 115.6(5) . .
C28 C23 C22 121.1(5) . .
C24 C23 C22 123.3(5) . .
C25 C24 C23 120.3(5) . .
C25 C24 Br1 116.9(5) . .
C23 C24 Br1 122.8(4) . .
C24 C25 C26 119.1(7) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C25 C26 C27 121.2(6) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 120.1(6) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 123.4(6) . .
C27 C28 H28 118.3 . .
C23 C28 H28 118.3 . .
C21 C29 H29A 109.5 . .
C21 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C21 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N5 C30 C31 104.9(5) . .
N5 C30 C35 116.4(5) . .
C31 C30 C35 110.5(5) . .
N5 C30 H30 108.3 . .
C31 C30 H30 108.3 . .
C35 C30 H30 108.3 . .
N6 C31 C30 104.0(5) . .
N6 C31 C32 116.9(5) . .
C30 C31 C32 110.3(5) . .
N6 C31 H31 108.4 . .
C30 C31 H31 108.4 . .
C32 C31 H31 108.4 . .
C31 C32 C33 105.8(6) . .
C31 C32 H32A 110.6 . .
C33 C32 H32A 110.6 . .
C31 C32 H32B 110.6 . .
C33 C32 H32B 110.6 . .
H32A C32 H32B 108.7 . .
C34 C33 C32 112.0(6) . .
C34 C33 H33A 109.2 . .
C32 C33 H33A 109.2 . .
C34 C33 H33B 109.2 . .
C32 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 C35 115.7(6) . .
C33 C34 H34A 108.4 . .
C35 C34 H34A 108.4 . .
C33 C34 H34B 108.4 . .
C35 C34 H34B 108.4 . .
H34A C34 H34B 107.4 . .
C34 C35 C30 107.7(6) . .
C34 C35 H35A 110.2 . .
C30 C35 H35A 110.2 . .
C34 C35 H35B 110.2 . .
C30 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
N5 C36 C37 114.9(5) . .
N5 C36 H36A 108.5 . .
C37 C36 H36A 108.5 . .
N5 C36 H36B 108.5 . .
C37 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
C38 C37 C42 118.5(6) . .
C38 C37 C36 119.4(6) . .
C42 C37 C36 122.1(6) . .
C39 C38 C37 121.5(7) . .
C39 C38 H38 119.2 . .
C37 C38 H38 119.2 . .
C40 C39 C38 122.2(7) . .
C40 C39 H39 118.9 . .
C38 C39 H39 118.9 . .
C39 C40 C41 121.9(7) . .
C39 C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C46 C41 C42 120.8(7) . .
C46 C41 C40 123.4(7) . .
C42 C41 C40 115.7(6) . .
C37 C42 C41 120.1(7) . .
C37 C42 C43 121.2(6) . .
C41 C42 C43 118.7(7) . .
C44 C43 C42 114.9(7) . .
C44 C43 H43 122.6 . .
C42 C43 H43 122.6 . .
C43 C44 C45 124.8(8) . .
C43 C44 H44 117.6 . .
C45 C44 H44 117.6 . .
C46 C45 C44 120.4(8) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C41 120.3(8) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
N6 C47 C48 114.7(5) . .
N6 C47 H47A 108.6 . .
C48 C47 H47A 108.6 . .
N6 C47 H47B 108.6 . .
C48 C47 H47B 108.6 . .
H47A C47 H47B 107.6 . .
C49 C48 C53 122.5(6) . .
C49 C48 C47 119.0(6) . .
C53 C48 C47 118.4(6) . .
C48 C49 C50 118.5(7) . .
C48 C49 H49 120.8 . .
C50 C49 H49 120.8 . .
C51 C50 C49 118.0(7) . .
C51 C50 H50 121.0 . .
C49 C50 H50 121.0 . .
C52 C51 C50 126.1(8) . .
C52 C51 H51 117.0 . .
C50 C51 H51 117.0 . .
C51 C52 C57 123.2(7) . .
C51 C52 C53 118.0(8) . .
C57 C52 C53 118.4(8) . .
C54 C53 C52 119.3(7) . .
C54 C53 C48 123.9(7) . .
C52 C53 C48 116.8(7) . .
C55 C54 C53 123.8(8) . .
C55 C54 H54 118.1 . .
C53 C54 H54 118.1 . .
C54 C55 C56 117.1(8) . .
C54 C55 H55 121.5 . .
C56 C55 H55 121.5 . .
C57 C56 C55 117.9(8) . .
C57 C56 H56 121.1 . .
C55 C56 H56 121.1 . .
C56 C57 C52 123.2(8) . .
C56 C57 H57 118.4 . .
C52 C57 H57 118.4 . .
Cl1 C58 Cl2 110.6(6) . .
Cl1 C58 H58A 109.5 . .
Cl2 C58 H58A 109.5 . .
Cl1 C58 H58B 109.5 . .
Cl2 C58 H58B 109.5 . .
H58A C58 H58B 108.1 . .
Cl4 C59 Cl3 113.6(10) . .
Cl4 C59 H59A 108.8 . .
Cl3 C59 H59A 108.8 . .
Cl4 C59 H59B 108.8 . .
Cl3 C59 H59B 108.8 . .
H59A C59 H59B 107.7 . .
Cl3' C59' Cl4' 101(3) . .
Cl3' C59' H59C 111.6 . .
Cl4' C59' H59C 111.5 . .
Cl3' C59' H59D 111.6 . .
Cl4' C59' H59D 111.5 . .
H59C C59' H59D 109.4 . .
Cl6 C60 Cl5 107.4(7) . .
Cl6 C60 H60A 110.2 . .
Cl5 C60 H60A 110.2 . .
Cl6 C60 H60B 110.2 . .
Cl5 C60 H60B 110.2 . .
H60A C60 H60B 108.5 . .
Cl8 C61 Cl7 58.5(16) 2_556 .
Cl8 C61 Cl8 46.1(14) 2_556 .
Cl7 C61 Cl8 104.4(16) . .
Cl8 C61 H61A 127.8 2_556 .
Cl7 C61 H61A 111.2 . .
Cl8 C61 H61A 110.0 . .
Cl8 C61 H61B 123.3 2_556 .
Cl7 C61 H61B 111.6 . .
Cl8 C61 H61B 111.2 . .
H61A C61 H61B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 1.832(4) .
Ni1 N1 1.843(5) .
Ni1 O2 1.869(4) .
Ni1 N2 1.903(5) .
Br1 C24 1.859(6) .
P1 O4 1.496(4) .
P1 N5 1.648(5) .
P1 N4 1.657(4) .
P1 N6 1.674(5) .
Cl1 C58 1.709(11) .
Cl2 C58 1.714(11) .
Cl3 C59 1.693(16) .
Cl4 C59 1.688(17) .
Cl3' C59' 1.70(5) .
Cl3' Cl3' 2.28(2) 2_757
Cl4' C59' 1.72(6) .
Cl5 C60 1.712(13) .
Cl6 C60 1.681(11) .
Cl7 Cl8 1.459(10) 2_556
Cl7 C61 1.71(3) .
Cl8 C61 0.97(3) 2_556
Cl8 Cl8 1.255(16) 2_556
Cl8 Cl7 1.459(10) 2_556
Cl8 C61 1.71(3) .
N1 C1 1.339(8) .
N1 C7 1.394(7) .
N2 C6 1.304(7) .
N2 C2 1.368(8) .
N3 C13 1.316(6) .
N3 C21 1.529(7) .
N4 C22 1.456(7) .
N4 H4 0.8600 .
N5 C36 1.473(8) .
N5 C30 1.488(7) .
N6 C47 1.418(8) .
N6 C31 1.476(8) .
O1 C1 1.250(8) .
O2 C20 1.289(7) .
O3 C20 1.226(7) .
C1 C2 1.480(9) .
C2 C3 1.390(9) .
C3 C4 1.371(10) .
C3 H3 0.9300 .
C4 C5 1.423(10) .
C4 H4A 0.9300 .
C5 C6 1.421(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.420(9) .
C7 C8 1.426(8) .
C8 C9 1.393(8) .
C8 C13 1.473(8) .
C9 C10 1.392(10) .
C9 H9 0.9300 .
C10 C11 1.339(10) .
C10 H10 0.9300 .
C11 C12 1.290(9) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.532(7) .
C14 C15 1.397(8) .
C14 C19 1.423(8) .
C15 C16 1.410(9) .
C15 H15 0.9300 .
C16 C17 1.315(9) .
C16 H16 0.9300 .
C17 C18 1.348(9) .
C17 H17 0.9300 .
C18 C19 1.385(8) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.559(7) .
C21 C29 1.536(8) .
C21 C22 1.598(7) .
C22 C23 1.522(8) .
C22 H22 0.9800 .
C23 C28 1.430(8) .
C23 C24 1.479(9) .
C24 C25 1.395(9) .
C25 C26 1.403(9) .
C25 H25 0.9300 .
C26 C27 1.407(10) .
C26 H26 0.9300 .
C27 C28 1.329(9) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.490(9) .
C30 C35 1.532(9) .
C30 H30 0.9800 .
C31 C32 1.538(8) .
C31 H31 0.9800 .
C32 C33 1.563(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.473(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.529(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.543(9) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.394(10) .
C37 C42 1.408(9) .
C38 C39 1.382(10) .
C38 H38 0.9300 .
C39 C40 1.264(10) .
C39 H39 0.9300 .
C40 C41 1.491(11) .
C40 H40 0.9300 .
C41 C46 1.403(10) .
C41 C42 1.428(10) .
C42 C43 1.436(10) .
C43 C44 1.383(10) .
C43 H43 0.9300 .
C44 C45 1.394(11) .
C44 H44 0.9300 .
C45 C46 1.288(11) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.560(9) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.325(10) .
C48 C53 1.449(10) .
C49 C50 1.444(10) .
C49 H49 0.9300 .
C50 C51 1.340(11) .
C50 H50 0.9300 .
C51 C52 1.328(11) .
C51 H51 0.9300 .
C52 C57 1.392(11) .
C52 C53 1.423(10) .
C53 C54 1.370(11) .
C54 C55 1.350(11) .
C54 H54 0.9300 .
C55 C56 1.510(12) .
C55 H55 0.9300 .
C56 C57 1.348(12) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59' H59C 0.9700 .
C59' H59D 0.9700 .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 Cl8 0.97(3) 2_556
C61 H61A 0.9599 .
C61 H61B 0.9600 .
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_4
N3 Ni1 N1 C1 155.2(5) . .
O2 Ni1 N1 C1 -79.4(17) . .
N2 Ni1 N1 C1 -12.6(5) . .
N3 Ni1 N1 C7 -24.0(5) . .
O2 Ni1 N1 C7 101.4(16) . .
N2 Ni1 N1 C7 168.2(5) . .
N3 Ni1 N2 C6 80.7(11) . .
N1 Ni1 N2 C6 -178.3(5) . .
O2 Ni1 N2 C6 -4.6(5) . .
N3 Ni1 N2 C2 -86.6(11) . .
N1 Ni1 N2 C2 14.4(4) . .
O2 Ni1 N2 C2 -172.0(4) . .
N1 Ni1 N3 C13 13.4(5) . .
O2 Ni1 N3 C13 -161.0(4) . .
N2 Ni1 N3 C13 113.2(10) . .
N1 Ni1 N3 C21 -158.4(3) . .
O2 Ni1 N3 C21 27.2(3) . .
N2 Ni1 N3 C21 -58.6(11) . .
O4 P1 N4 C22 -179.3(4) . .
N5 P1 N4 C22 50.8(5) . .
N6 P1 N4 C22 -52.3(5) . .
O4 P1 N5 C36 -39.8(5) . .
N4 P1 N5 C36 81.0(5) . .
N6 P1 N5 C36 -163.2(4) . .
O4 P1 N5 C30 114.5(4) . .
N4 P1 N5 C30 -124.8(4) . .
N6 P1 N5 C30 -9.0(4) . .
O4 P1 N6 C47 59.3(5) . .
N5 P1 N6 C47 -173.0(5) . .
N4 P1 N6 C47 -62.6(5) . .
O4 P1 N6 C31 -144.5(4) . .
N5 P1 N6 C31 -16.8(4) . .
N4 P1 N6 C31 93.6(4) . .
N3 Ni1 O2 C20 -19.3(4) . .
N1 Ni1 O2 C20 -145.1(15) . .
N2 Ni1 O2 C20 148.4(4) . .
C7 N1 C1 O1 11.7(11) . .
Ni1 N1 C1 O1 -167.6(7) . .
C7 N1 C1 C2 -173.0(5) . .
Ni1 N1 C1 C2 7.7(7) . .
C6 N2 C2 C3 -2.6(9) . .
Ni1 N2 C2 C3 166.1(5) . .
C6 N2 C2 C1 177.6(6) . .
Ni1 N2 C2 C1 -13.8(7) . .
O1 C1 C2 N2 -179.7(6) . .
N1 C1 C2 N2 4.5(8) . .
O1 C1 C2 C3 0.4(12) . .
N1 C1 C2 C3 -175.4(7) . .
N2 C2 C3 C4 6.2(11) . .
C1 C2 C3 C4 -173.9(7) . .
C2 C3 C4 C5 -3.3(12) . .
C3 C4 C5 C6 -2.8(10) . .
C2 N2 C6 C5 -3.9(10) . .
Ni1 N2 C6 C5 -170.2(5) . .
C4 C5 C6 N2 6.6(10) . .
C1 N1 C7 C12 28.6(9) . .
Ni1 N1 C7 C12 -152.2(5) . .
C1 N1 C7 C8 -160.6(6) . .
Ni1 N1 C7 C8 18.6(8) . .
N1 C7 C8 C9 -179.4(5) . .
C12 C7 C8 C9 -8.1(8) . .
N1 C7 C8 C13 3.7(9) . .
C12 C7 C8 C13 175.0(6) . .
C7 C8 C9 C10 5.0(9) . .
C13 C8 C9 C10 -178.0(6) . .
C8 C9 C10 C11 2.5(11) . .
C9 C10 C11 C12 -6.9(12) . .
C10 C11 C12 C7 3.4(12) . .
N1 C7 C12 C11 175.7(7) . .
C8 C7 C12 C11 4.4(10) . .
C21 N3 C13 C8 173.8(5) . .
Ni1 N3 C13 C8 3.2(7) . .
C21 N3 C13 C14 -5.9(8) . .
Ni1 N3 C13 C14 -176.5(4) . .
C9 C8 C13 N3 167.8(5) . .
C7 C8 C13 N3 -15.3(9) . .
C9 C8 C13 C14 -12.4(7) . .
C7 C8 C13 C14 164.4(5) . .
N3 C13 C14 C15 96.1(7) . .
C8 C13 C14 C15 -83.6(7) . .
N3 C13 C14 C19 -87.5(7) . .
C8 C13 C14 C19 92.7(6) . .
C19 C14 C15 C16 -0.1(9) . .
C13 C14 C15 C16 176.4(6) . .
C14 C15 C16 C17 1.1(10) . .
C15 C16 C17 C18 -3.7(11) . .
C16 C17 C18 C19 5.1(10) . .
C17 C18 C19 C14 -4.1(9) . .
C15 C14 C19 C18 1.5(9) . .
C13 C14 C19 C18 -174.9(5) . .
Ni1 O2 C20 O3 -171.8(5) . .
Ni1 O2 C20 C21 4.9(6) . .
C13 N3 C21 C29 40.6(7) . .
Ni1 N3 C21 C29 -147.3(4) . .
C13 N3 C21 C20 158.7(5) . .
Ni1 N3 C21 C20 -29.2(4) . .
C13 N3 C21 C22 -86.6(6) . .
Ni1 N3 C21 C22 85.5(4) . .
O3 C20 C21 N3 -167.2(5) . .
O2 C20 C21 N3 15.9(6) . .
O3 C20 C21 C29 -41.3(6) . .
O2 C20 C21 C29 141.8(5) . .
O3 C20 C21 C22 76.8(6) . .
O2 C20 C21 C22 -100.1(5) . .
P1 N4 C22 C23 86.1(5) . .
P1 N4 C22 C21 -148.3(4) . .
N3 C21 C22 N4 177.0(4) . .
C29 C21 C22 N4 45.8(6) . .
C20 C21 C22 N4 -69.0(5) . .
N3 C21 C22 C23 -58.5(6) . .
C29 C21 C22 C23 170.3(5) . .
C20 C21 C22 C23 55.4(6) . .
N4 C22 C23 C28 41.5(6) . .
C21 C22 C23 C28 -81.7(6) . .
N4 C22 C23 C24 -137.7(5) . .
C21 C22 C23 C24 99.2(6) . .
C28 C23 C24 C25 -0.9(8) . .
C22 C23 C24 C25 178.4(5) . .
C28 C23 C24 Br1 -179.7(4) . .
C22 C23 C24 Br1 -0.5(7) . .
C23 C24 C25 C26 -1.0(9) . .
Br1 C24 C25 C26 178.0(5) . .
C24 C25 C26 C27 -0.2(9) . .
C25 C26 C27 C28 3.3(10) . .
C26 C27 C28 C23 -5.5(9) . .
C24 C23 C28 C27 4.2(8) . .
C22 C23 C28 C27 -175.1(5) . .
C36 N5 C30 C31 -173.9(5) . .
P1 N5 C30 C31 31.4(6) . .
C36 N5 C30 C35 -51.5(8) . .
P1 N5 C30 C35 153.9(5) . .
C47 N6 C31 C30 -166.9(5) . .
P1 N6 C31 C30 36.7(5) . .
C47 N6 C31 C32 -45.1(8) . .
P1 N6 C31 C32 158.5(5) . .
N5 C30 C31 N6 -41.8(6) . .
C35 C30 C31 N6 -167.9(5) . .
N5 C30 C31 C32 -167.9(5) . .
C35 C30 C31 C32 65.9(7) . .
N6 C31 C32 C33 179.1(6) . .
C30 C31 C32 C33 -62.4(7) . .
C31 C32 C33 C34 55.4(7) . .
C32 C33 C34 C35 -53.2(9) . .
C33 C34 C35 C30 51.5(8) . .
N5 C30 C35 C34 -175.9(5) . .
C31 C30 C35 C34 -56.5(7) . .
C30 N5 C36 C37 -55.2(8) . .
P1 N5 C36 C37 96.2(6) . .
N5 C36 C37 C38 -53.6(8) . .
N5 C36 C37 C42 127.6(7) . .
C42 C37 C38 C39 1.0(10) . .
C36 C37 C38 C39 -177.9(6) . .
C37 C38 C39 C40 0.3(11) . .
C38 C39 C40 C41 -2.9(12) . .
C39 C40 C41 C46 -178.5(8) . .
C39 C40 C41 C42 4.1(11) . .
C38 C37 C42 C41 0.4(10) . .
C36 C37 C42 C41 179.3(6) . .
C38 C37 C42 C43 -179.7(6) . .
C36 C37 C42 C43 -0.9(10) . .
C46 C41 C42 C37 179.7(7) . .
C40 C41 C42 C37 -2.7(10) . .
C46 C41 C42 C43 -0.1(10) . .
C40 C41 C42 C43 177.4(6) . .
C37 C42 C43 C44 -179.3(7) . .
C41 C42 C43 C44 0.5(10) . .
C42 C43 C44 C45 0.6(12) . .
C43 C44 C45 C46 -2.2(13) . .
C44 C45 C46 C41 2.5(13) . .
C42 C41 C46 C45 -1.5(12) . .
C40 C41 C46 C45 -178.8(8) . .
C31 N6 C47 C48 95.2(7) . .
P1 N6 C47 C48 -111.8(5) . .
N6 C47 C48 C49 9.1(9) . .
N6 C47 C48 C53 -174.2(6) . .
C53 C48 C49 C50 -0.2(11) . .
C47 C48 C49 C50 176.4(6) . .
C48 C49 C50 C51 -0.4(11) . .
C49 C50 C51 C52 -0.7(13) . .
C50 C51 C52 C57 175.2(8) . .
C50 C51 C52 C53 2.2(13) . .
C51 C52 C53 C54 175.7(8) . .
C57 C52 C53 C54 2.3(11) . .
C51 C52 C53 C48 -2.6(11) . .
C57 C52 C53 C48 -175.9(7) . .
C49 C48 C53 C54 -176.5(8) . .
C47 C48 C53 C54 6.9(11) . .
C49 C48 C53 C52 1.7(11) . .
C47 C48 C53 C52 -174.9(6) . .
C52 C53 C54 C55 4.1(12) . .
C48 C53 C54 C55 -177.7(7) . .
C53 C54 C55 C56 -7.4(12) . .
C54 C55 C56 C57 4.4(12) . .
C55 C56 C57 C52 1.8(13) . .
C51 C52 C57 C56 -178.1(9) . .
C53 C52 C57 C56 -5.1(13) . .
Cl3' Cl3' C59' Cl4' -147(3) 2_757 .
Cl8 Cl7 C61 Cl8 -3.6(4) 2_556 .
C61 Cl8 C61 Cl8 2(6) 2_556 2_556
Cl7 Cl8 C61 Cl8 -172.3(7) 2_556 2_556
C61 Cl8 C61 Cl7 7(5) 2_556 .
Cl8 Cl8 C61 Cl7 4.3(5) 2_556 .
Cl7 Cl8 C61 Cl7 -168.0(11) 2_556 .
