#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:31:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178482 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/03/4030368.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_4030368
loop_
_publ_author_name
'Akhigbe, Joshua'
'Luciano, Michael'
'Zeller, Matthias'
'Brückner, Christian'
_publ_section_title
;
 Mono- and Bisquinoline-Annulated Porphyrins from Porphyrin β,β'-Dione
 Oximes.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              499
_journal_paper_doi               10.1021/jo502511j
_journal_volume                  80
_journal_year                    2014
_chemical_formula_moiety
'2(C44 H25 N5 Ni O2), 0.2935(C5 H12), 0.2065(C H2 Cl2)'
_chemical_formula_sum            'C89.674 H53.935 Cl0.413 N10 Ni2 O4'
_chemical_formula_weight         1467.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.519(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.029(18)
_cell_length_b                   14.388(9)
_cell_length_c                   32.622(19)
_cell_measurement_reflns_used    517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.70
_cell_volume                     13112(14)
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'Apex2 v2011.2-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement
;  
SHELXLE Rev548, Shelxle (Hübschle et al., 2011)
;
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.1282
_diffrn_reflns_av_sigmaI/netI    0.1994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            45748
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         15855
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.0652
_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)+(0.0480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                7111
_reflns_number_total             15855
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo502511j_si_002.cif
_cod_data_source_block           12mz111_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030367--4030370.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4030368
loop_
_symmetry_equiv_pos_as_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'
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_group
C1 C 0.0000 0.308(2) 0.2500 0.110(3) Uani 0.413(9) 2 d SPU 1
H1A H -0.0003 0.3489 0.2742 0.132 Uiso 0.206(4) 1 calc PR 1
H1B H 0.0003 0.3489 0.2258 0.132 Uiso 0.206(4) 1 calc PR 1
Cl1 Cl -0.05217(17) 0.2532(4) 0.23193(19) 0.107(3) Uani 0.413(9) 1 d PU 1
C2 C -0.0409(7) 0.2366(13) 0.2849(8) 0.223(8) Uani 0.587(9) 1 d PDU 2
H2A H -0.0713 0.2027 0.2754 0.335 Uiso 0.587(9) 1 calc PR 2
H2B H -0.0370 0.2724 0.3115 0.335 Uiso 0.587(9) 1 calc PR 2
H2C H -0.0144 0.1923 0.2912 0.335 Uiso 0.587(9) 1 calc PR 2
C3 C -0.0407(5) 0.2962(17) 0.2519(10) 0.223(8) Uani 0.587(9) 1 d PDU 2
H3A H -0.0636 0.3465 0.2509 0.268 Uiso 0.587(9) 1 calc PR 2
H3B H -0.0550 0.2612 0.2239 0.268 Uiso 0.587(9) 1 calc PR 2
C4 C 0.0000 0.3398(19) 0.2500 0.223(8) Uani 0.587(9) 2 d SPDU 2
H4A H 0.0116 0.3811 0.2760 0.268 Uiso 0.294(4) 1 calc PR 2
H4B H -0.0116 0.3811 0.2240 0.268 Uiso 0.294(4) 1 calc PR 2
Ni1A Ni 0.284217(19) 0.32535(3) 0.212896(14) 0.02116(14) Uani 1 1 d . .
O1A O 0.40181(11) 0.4274(2) 0.37482(8) 0.0368(8) Uani 1 1 d . .
O2A O 0.32977(12) 0.4189(2) 0.41740(8) 0.0437(9) Uani 1 1 d . .
N1A N 0.31281(12) 0.3501(2) 0.27520(9) 0.0229(8) Uani 1 1 d . .
N2A N 0.22125(11) 0.3404(2) 0.21469(9) 0.0211(8) Uani 1 1 d . .
N3A N 0.25681(11) 0.3052(2) 0.15026(9) 0.0200(8) Uani 1 1 d . .
N4A N 0.34658(12) 0.3092(2) 0.21134(9) 0.0234(8) Uani 1 1 d . .
N5A N 0.30365(14) 0.3855(2) 0.38018(10) 0.0318(9) Uani 1 1 d . .
C1A C 0.35910(16) 0.3769(3) 0.29872(11) 0.0248(10) Uani 1 1 d . .
C2A C 0.36526(17) 0.3977(3) 0.34566(12) 0.0269(10) Uani 1 1 d . .
C3A C 0.31919(16) 0.3738(3) 0.34727(11) 0.0245(10) Uani 1 1 d . .
C4A C 0.28863(15) 0.3479(3) 0.30398(11) 0.0225(10) Uani 1 1 d . .
C5A C 0.24080(16) 0.3338(3) 0.29449(11) 0.0240(10) Uani 1 1 d . .
C6A C 0.20786(15) 0.3414(3) 0.25052(11) 0.0240(10) Uani 1 1 d . .
C7A C 0.15868(16) 0.3642(3) 0.23808(12) 0.0295(10) Uani 1 1 d . .
H7A H 0.1413 0.3691 0.2572 0.035 Uiso 1 1 calc R .
C8A C 0.14124(16) 0.3777(3) 0.19414(12) 0.0290(10) Uani 1 1 d . .
H8A H 0.1095 0.3958 0.1766 0.035 Uiso 1 1 calc R .
C9A C 0.17896(14) 0.3600(3) 0.17892(12) 0.0227(9) Uani 1 1 d . .
C10A C 0.17454(14) 0.3566(3) 0.13541(11) 0.0219(9) Uani 1 1 d . .
C11A C 0.21127(14) 0.3269(3) 0.12222(11) 0.0207(9) Uani 1 1 d . .
C12A C 0.20504(15) 0.3035(3) 0.07804(11) 0.0254(10) Uani 1 1 d . .
H12A H 0.1768 0.3122 0.0527 0.030 Uiso 1 1 calc R .
C13A C 0.24625(15) 0.2672(3) 0.07891(11) 0.0272(10) Uani 1 1 d . .
H13A H 0.2525 0.2437 0.0543 0.033 Uiso 1 1 calc R .
C14A C 0.27933(15) 0.2698(3) 0.12338(11) 0.0225(10) Uani 1 1 d . .
C15A C 0.32695(15) 0.2474(3) 0.13670(11) 0.0226(10) Uani 1 1 d . .
C16A C 0.35943(15) 0.2695(3) 0.17823(11) 0.0220(9) Uani 1 1 d . .
C17A C 0.40977(16) 0.2690(3) 0.18988(12) 0.0311(11) Uani 1 1 d . .
H17A H 0.4271 0.2429 0.1735 0.037 Uiso 1 1 calc R .
C18A C 0.42810(16) 0.3132(3) 0.22910(12) 0.0343(11) Uani 1 1 d . .
H18A H 0.4609 0.3265 0.2449 0.041 Uiso 1 1 calc R .
C19A C 0.38958(15) 0.3361(3) 0.24234(11) 0.0247(10) Uani 1 1 d . .
C20A C 0.39575(15) 0.3766(3) 0.28355(11) 0.0270(10) Uani 1 1 d . .
C21A C 0.22518(16) 0.3273(3) 0.33184(11) 0.0258(10) Uani 1 1 d . .
C22A C 0.25583(17) 0.3580(3) 0.37375(12) 0.0335(11) Uani 1 1 d . .
C23A C 0.24102(18) 0.3613(3) 0.40919(13) 0.0392(12) Uani 1 1 d . .
H23A H 0.2619 0.3847 0.4368 0.047 Uiso 1 1 calc R .
C24A C 0.19607(19) 0.3305(4) 0.40437(14) 0.0467(14) Uani 1 1 d . .
H24A H 0.1853 0.3352 0.4283 0.056 Uiso 1 1 calc R .
C25A C 0.16667(19) 0.2929(3) 0.36501(14) 0.0432(13) Uani 1 1 d . .
H25A H 0.1362 0.2688 0.3622 0.052 Uiso 1 1 calc R .
C26A C 0.18148(17) 0.2904(3) 0.32939(13) 0.0349(12) Uani 1 1 d . .
H26A H 0.1612 0.2626 0.3026 0.042 Uiso 1 1 calc R .
C27A C 0.12778(15) 0.3784(3) 0.09990(12) 0.0257(10) Uani 1 1 d . .
C28A C 0.08871(16) 0.3220(4) 0.09091(13) 0.0404(12) Uani 1 1 d . .
H28A H 0.0903 0.2698 0.1092 0.049 Uiso 1 1 calc R .
C29A C 0.04685(17) 0.3402(4) 0.05540(14) 0.0480(14) Uani 1 1 d . .
H29A H 0.0202 0.2996 0.0490 0.058 Uiso 1 1 calc R .
C30A C 0.04384(18) 0.4163(4) 0.02959(14) 0.0446(14) Uani 1 1 d . .
H30A H 0.0152 0.4283 0.0051 0.053 Uiso 1 1 calc R .
C31A C 0.08194(18) 0.4757(3) 0.03878(13) 0.0390(13) Uani 1 1 d . .
H31A H 0.0794 0.5302 0.0216 0.047 Uiso 1 1 calc R .
C32A C 0.12417(16) 0.4553(3) 0.07330(12) 0.0307(11) Uani 1 1 d . .
H32A H 0.1511 0.4946 0.0788 0.037 Uiso 1 1 calc R .
C33A C 0.34544(15) 0.2083(3) 0.10348(12) 0.0294(11) Uani 1 1 d . .
C34A C 0.35821(18) 0.2680(4) 0.07639(13) 0.0487(14) Uani 1 1 d . .
H34A H 0.3554 0.3333 0.0791 0.058 Uiso 1 1 calc R .
C35A C 0.37501(19) 0.2326(5) 0.04540(14) 0.0577(16) Uani 1 1 d . .
H35A H 0.3839 0.2738 0.0269 0.069 Uiso 1 1 calc R .
C36A C 0.37897(18) 0.1390(5) 0.04124(14) 0.0557(16) Uani 1 1 d . .
H36A H 0.3910 0.1149 0.0202 0.067 Uiso 1 1 calc R .
C37A C 0.3656(2) 0.0802(4) 0.06731(15) 0.0618(17) Uani 1 1 d . .
H37A H 0.3681 0.0151 0.0641 0.074 Uiso 1 1 calc R .
C38A C 0.34838(19) 0.1137(4) 0.09853(14) 0.0492(14) Uani 1 1 d . .
H38A H 0.3387 0.0719 0.1163 0.059 Uiso 1 1 calc R .
C39A C 0.44514(17) 0.4116(3) 0.30860(13) 0.0357(12) Uani 1 1 d . .
C40A C 0.4609(2) 0.4914(4) 0.29520(15) 0.0584(16) Uani 1 1 d . .
H40A H 0.4388 0.5280 0.2726 0.070 Uiso 1 1 calc R .
C41A C 0.5085(2) 0.5201(5) 0.31397(18) 0.077(2) Uani 1 1 d . .
H41A H 0.5188 0.5747 0.3036 0.092 Uiso 1 1 calc R .
C42A C 0.5400(2) 0.4694(6) 0.3470(2) 0.084(2) Uani 1 1 d . .
H42A H 0.5725 0.4882 0.3601 0.101 Uiso 1 1 calc R .
C43A C 0.5245(2) 0.3908(5) 0.36150(18) 0.069(2) Uani 1 1 d . .
H43A H 0.5465 0.3557 0.3848 0.083 Uiso 1 1 calc R .
C44A C 0.47743(18) 0.3616(4) 0.34288(14) 0.0512(14) Uani 1 1 d . .
H44A H 0.4673 0.3074 0.3536 0.061 Uiso 1 1 calc R .
Ni1B Ni 0.16913(2) 0.64264(4) 0.127191(15) 0.02480(15) Uani 1 1 d . .
O1B O 0.10054(13) 0.5495(2) 0.25138(10) 0.0540(10) Uani 1 1 d . .
O2B O 0.19201(13) 0.5497(2) 0.32606(9) 0.0546(10) Uani 1 1 d . .
N1B N 0.16087(13) 0.6158(2) 0.18101(10) 0.0292(9) Uani 1 1 d . .
N2B N 0.23459(12) 0.6015(2) 0.15171(9) 0.0247(8) Uani 1 1 d . .
N3B N 0.17662(12) 0.6698(2) 0.07268(9) 0.0232(8) Uani 1 1 d . .
N4B N 0.10340(13) 0.6767(2) 0.10165(10) 0.0284(8) Uani 1 1 d . .
N5B N 0.20859(17) 0.5753(2) 0.29734(11) 0.0407(11) Uani 1 1 d . .
C1B C 0.11881(17) 0.5973(3) 0.18708(13) 0.0303(11) Uani 1 1 d . .
C2B C 0.12893(19) 0.5744(3) 0.23466(14) 0.0387(13) Uani 1 1 d . .
C3B C 0.17971(19) 0.5899(3) 0.25503(13) 0.0350(12) Uani 1 1 d . .
C4B C 0.19815(17) 0.6088(3) 0.22137(12) 0.0296(11) Uani 1 1 d . .
C5B C 0.24625(17) 0.6050(3) 0.22959(12) 0.0282(10) Uani 1 1 d . .
C6B C 0.26231(16) 0.5867(3) 0.19466(12) 0.0285(11) Uani 1 1 d . .
C7B C 0.30496(16) 0.5384(3) 0.19822(12) 0.0291(11) Uani 1 1 d . .
H7B H 0.3301 0.5212 0.2248 0.035 Uiso 1 1 calc R .
C8B C 0.30329(15) 0.5217(3) 0.15728(12) 0.0277(10) Uani 1 1 d . .
H8B H 0.3260 0.4877 0.1493 0.033 Uiso 1 1 calc R .
C9B C 0.26089(15) 0.5647(3) 0.12799(12) 0.0246(10) Uani 1 1 d . .
C10B C 0.25013(15) 0.5798(3) 0.08362(12) 0.0236(10) Uani 1 1 d . .
C11B C 0.21222(15) 0.6390(3) 0.05922(11) 0.0230(9) Uani 1 1 d . .
C12B C 0.20804(15) 0.6812(3) 0.01866(11) 0.0255(10) Uani 1 1 d . .
H12B H 0.2285 0.6714 0.0027 0.031 Uiso 1 1 calc R .
C13B C 0.16957(15) 0.7377(3) 0.00694(12) 0.0273(10) Uani 1 1 d . .
H13B H 0.1586 0.7768 -0.0183 0.033 Uiso 1 1 calc R .
C14B C 0.14834(15) 0.7279(3) 0.03941(11) 0.0234(10) Uani 1 1 d . .
C15B C 0.10351(16) 0.7584(3) 0.03583(12) 0.0271(10) Uani 1 1 d . .
C16B C 0.08125(16) 0.7287(3) 0.06384(12) 0.0268(10) Uani 1 1 d . .
C17B C 0.03169(17) 0.7325(3) 0.05482(13) 0.0342(11) Uani 1 1 d . .
H17B H 0.0088 0.7665 0.0316 0.041 Uiso 1 1 calc R .
C18B C 0.02224(16) 0.6793(3) 0.08488(13) 0.0367(11) Uani 1 1 d . .
H18B H -0.0083 0.6659 0.0858 0.044 Uiso 1 1 calc R .
C19B C 0.06750(16) 0.6472(3) 0.11487(12) 0.0292(10) Uani 1 1 d . .
C20B C 0.07394(18) 0.6024(3) 0.15478(14) 0.0336(11) Uani 1 1 d . .
C21B C 0.27733(19) 0.6042(3) 0.27585(12) 0.0338(12) Uani 1 1 d . .
C22B C 0.2589(2) 0.5920(3) 0.30908(13) 0.0390(13) Uani 1 1 d . .
C23B C 0.2866(2) 0.5936(3) 0.35385(14) 0.0485(15) Uani 1 1 d . .
H23B H 0.2727 0.5845 0.3754 0.058 Uiso 1 1 calc R .
C24B C 0.3348(2) 0.6089(3) 0.36565(15) 0.0487(15) Uani 1 1 d . .
H24B H 0.3547 0.6096 0.3960 0.058 Uiso 1 1 calc R .
C25B C 0.3547(2) 0.6231(3) 0.33417(14) 0.0480(14) Uani 1 1 d . .
H25B H 0.3881 0.6333 0.3430 0.058 Uiso 1 1 calc R .
C26B C 0.32652(19) 0.6228(3) 0.29024(13) 0.0405(13) Uani 1 1 d . .
H26B H 0.3406 0.6354 0.2691 0.049 Uiso 1 1 calc R .
C27B C 0.28002(16) 0.5413(3) 0.05985(12) 0.0248(10) Uani 1 1 d . .
C28B C 0.32827(16) 0.5612(3) 0.07220(12) 0.0284(11) Uani 1 1 d . .
H28B H 0.3439 0.5969 0.0980 0.034 Uiso 1 1 calc R .
C29B C 0.35425(17) 0.5299(3) 0.04744(14) 0.0356(12) Uani 1 1 d . .
H29B H 0.3874 0.5437 0.0564 0.043 Uiso 1 1 calc R .
C30B C 0.33203(19) 0.4791(3) 0.01013(14) 0.0425(13) Uani 1 1 d . .
H30B H 0.3495 0.4592 -0.0074 0.051 Uiso 1 1 calc R .
C31B C 0.28404(19) 0.4565(3) -0.00222(14) 0.0394(12) Uani 1 1 d . .
H31B H 0.2688 0.4198 -0.0278 0.047 Uiso 1 1 calc R .
C32B C 0.25837(17) 0.4870(3) 0.02249(12) 0.0313(11) Uani 1 1 d . .
H32B H 0.2255 0.4708 0.0140 0.038 Uiso 1 1 calc R .
C33B C 0.07430(15) 0.8170(3) -0.00282(12) 0.0302(10) Uani 1 1 d . .
C34B C 0.06009(16) 0.7818(3) -0.04561(13) 0.0385(12) Uani 1 1 d . .
H34B H 0.0714 0.7228 -0.0506 0.046 Uiso 1 1 calc R .
C35B C 0.02961(18) 0.8323(4) -0.08080(14) 0.0504(14) Uani 1 1 d . .
H35B H 0.0195 0.8073 -0.1097 0.060 Uiso 1 1 calc R .
C36B C 0.01389(18) 0.9186(4) -0.07391(16) 0.0546(16) Uani 1 1 d . .
H36B H -0.0076 0.9525 -0.0980 0.066 Uiso 1 1 calc R .
C37B C 0.02925(17) 0.9557(4) -0.03227(15) 0.0486(14) Uani 1 1 d . .
H37B H 0.0191 1.0161 -0.0277 0.058 Uiso 1 1 calc R .
C38B C 0.05970(16) 0.9048(3) 0.00338(14) 0.0378(12) Uani 1 1 d . .
H38B H 0.0704 0.9309 0.0321 0.045 Uiso 1 1 calc R .
C39B C 0.03036(17) 0.5641(3) 0.16046(13) 0.0358(12) Uani 1 1 d . .
C40B C 0.00820(19) 0.6023(3) 0.18702(15) 0.0444(13) Uani 1 1 d . .
H40B H 0.0210 0.6570 0.2034 0.053 Uiso 1 1 calc R .
C41B C -0.03248(19) 0.5620(4) 0.19005(16) 0.0481(14) Uani 1 1 d . .
H41B H -0.0468 0.5888 0.2088 0.058 Uiso 1 1 calc R .
C42B C -0.05196(19) 0.4848(4) 0.16654(17) 0.0546(15) Uani 1 1 d . .
H42B H -0.0797 0.4576 0.1690 0.066 Uiso 1 1 calc R .
C43B C -0.0314(2) 0.4454(4) 0.13894(16) 0.0578(15) Uani 1 1 d . .
H43B H -0.0450 0.3915 0.1223 0.069 Uiso 1 1 calc R .
C44B C 0.00938(19) 0.4855(4) 0.13589(15) 0.0479(14) Uani 1 1 d . .
H44B H 0.0232 0.4589 0.1167 0.057 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 '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'
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
Cl1 C1 Cl1 123.4(19) . 2
Cl1 C1 H1A 106.5 . .
Cl1 C1 H1A 106.5 2 .
Cl1 C1 H1B 106.5 . .
Cl1 C1 H1B 106.5 2 .
H1A C1 H1B 106.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C2 C3 C4 124.6(18) . .
C2 C3 H3A 106.2 . .
C4 C3 H3A 106.2 . .
C2 C3 H3B 106.2 . .
C4 C3 H3B 106.2 . .
H3A C3 H3B 106.4 . .
C3 C4 C3 127(2) . 2
C3 C4 H4A 105.7 . .
C3 C4 H4A 105.7 2 .
C3 C4 H4B 105.7 . .
C3 C4 H4B 105.7 2 .
H4A C4 H4B 106.1 . .
N4A Ni1A N3A 89.71(13) . .
N4A Ni1A N2A 179.40(14) . .
N3A Ni1A N2A 90.40(13) . .
N4A Ni1A N1A 89.35(13) . .
N3A Ni1A N1A 177.70(14) . .
N2A Ni1A N1A 90.56(13) . .
C1A N1A C4A 107.6(3) . .
C1A N1A Ni1A 127.5(3) . .
C4A N1A Ni1A 124.8(3) . .
C6A N2A C9A 104.4(3) . .
C6A N2A Ni1A 128.8(3) . .
C9A N2A Ni1A 126.7(2) . .
C11A N3A C14A 105.0(3) . .
C11A N3A Ni1A 127.3(3) . .
C14A N3A Ni1A 127.5(3) . .
C19A N4A C16A 103.5(3) . .
C19A N4A Ni1A 127.9(3) . .
C16A N4A Ni1A 128.6(3) . .
O2A N5A C3A 122.8(4) . .
O2A N5A C22A 118.6(3) . .
C3A N5A C22A 118.6(3) . .
C20A C1A N1A 125.7(3) . .
C20A C1A C2A 123.8(4) . .
N1A C1A C2A 110.2(4) . .
O1A C2A C3A 130.3(4) . .
O1A C2A C1A 126.6(4) . .
C3A C2A C1A 103.2(3) . .
N5A C3A C4A 123.0(4) . .
N5A C3A C2A 128.6(4) . .
C4A C3A C2A 107.7(3) . .
C5A C4A N1A 128.2(3) . .
C5A C4A C3A 120.3(4) . .
N1A C4A C3A 111.1(4) . .
C4A C5A C6A 120.2(4) . .
C4A C5A C21A 116.9(3) . .
C6A C5A C21A 122.1(4) . .
N2A C6A C5A 123.3(4) . .
N2A C6A C7A 111.1(3) . .
C5A C6A C7A 125.0(4) . .
C8A C7A C6A 107.2(4) . .
C8A C7A H7A 126.4 . .
C6A C7A H7A 126.4 . .
C7A C8A C9A 107.4(4) . .
C7A C8A H8A 126.3 . .
C9A C8A H8A 126.3 . .
C10A C9A N2A 124.5(4) . .
C10A C9A C8A 125.5(4) . .
N2A C9A C8A 109.9(3) . .
C9A C10A C11A 122.8(3) . .
C9A C10A C27A 120.1(4) . .
C11A C10A C27A 116.9(3) . .
N3A C11A C10A 125.0(3) . .
N3A C11A C12A 110.5(3) . .
C10A C11A C12A 124.1(3) . .
C13A C12A C11A 107.1(3) . .
C13A C12A H12A 126.4 . .
C11A C12A H12A 126.4 . .
C12A C13A C14A 107.8(4) . .
C12A C13A H13A 126.1 . .
C14A C13A H13A 126.1 . .
C15A C14A N3A 125.4(3) . .
C15A C14A C13A 124.9(4) . .
N3A C14A C13A 109.5(4) . .
C14A C15A C16A 122.3(4) . .
C14A C15A C33A 118.6(3) . .
C16A C15A C33A 118.6(4) . .
C15A C16A N4A 123.7(4) . .
C15A C16A C17A 124.1(4) . .
N4A C16A C17A 111.4(3) . .
C18A C17A C16A 106.0(4) . .
C18A C17A H17A 127.0 . .
C16A C17A H17A 127.0 . .
C17A C18A C19A 107.7(4) . .
C17A C18A H18A 126.1 . .
C19A C18A H18A 126.1 . .
N4A C19A C20A 125.2(4) . .
N4A C19A C18A 111.3(3) . .
C20A C19A C18A 123.4(4) . .
C1A C20A C19A 120.4(4) . .
C1A C20A C39A 124.9(3) . .
C19A C20A C39A 114.6(4) . .
C26A C21A C22A 116.2(4) . .
C26A C21A C5A 124.2(4) . .
C22A C21A C5A 119.6(4) . .
C23A C22A C21A 121.7(5) . .
C23A C22A N5A 118.8(4) . .
C21A C22A N5A 119.5(4) . .
C24A C23A C22A 119.8(4) . .
C24A C23A H23A 120.1 . .
C22A C23A H23A 120.1 . .
C23A C24A C25A 120.1(4) . .
C23A C24A H24A 120.0 . .
C25A C24A H24A 120.0 . .
C24A C25A C26A 119.9(5) . .
C24A C25A H25A 120.0 . .
C26A C25A H25A 120.0 . .
C25A C26A C21A 121.8(4) . .
C25A C26A H26A 119.1 . .
C21A C26A H26A 119.1 . .
C28A C27A C32A 118.4(4) . .
C28A C27A C10A 122.1(4) . .
C32A C27A C10A 119.4(4) . .
C27A C28A C29A 120.7(4) . .
C27A C28A H28A 119.6 . .
C29A C28A H28A 119.6 . .
C30A C29A C28A 120.1(5) . .
C30A C29A H29A 119.9 . .
C28A C29A H29A 119.9 . .
C29A C30A C31A 120.3(4) . .
C29A C30A H30A 119.8 . .
C31A C30A H30A 119.8 . .
C30A C31A C32A 119.2(4) . .
C30A C31A H31A 120.4 . .
C32A C31A H31A 120.4 . .
C31A C32A C27A 121.1(4) . .
C31A C32A H32A 119.4 . .
C27A C32A H32A 119.4 . .
C38A C33A C34A 119.6(4) . .
C38A C33A C15A 120.9(4) . .
C34A C33A C15A 119.5(4) . .
C35A C34A C33A 120.0(5) . .
C35A C34A H34A 120.0 . .
C33A C34A H34A 120.0 . .
C36A C35A C34A 120.3(5) . .
C36A C35A H35A 119.8 . .
C34A C35A H35A 119.8 . .
C37A C36A C35A 119.7(5) . .
C37A C36A H36A 120.1 . .
C35A C36A H36A 120.1 . .
C36A C37A C38A 121.2(5) . .
C36A C37A H37A 119.4 . .
C38A C37A H37A 119.4 . .
C33A C38A C37A 119.1(5) . .
C33A C38A H38A 120.5 . .
C37A C38A H38A 120.5 . .
C40A C39A C44A 118.1(5) . .
C40A C39A C20A 119.7(4) . .
C44A C39A C20A 121.9(4) . .
C39A C40A C41A 121.6(6) . .
C39A C40A H40A 119.2 . .
C41A C40A H40A 119.2 . .
C42A C41A C40A 119.5(6) . .
C42A C41A H41A 120.2 . .
C40A C41A H41A 120.2 . .
C41A C42A C43A 119.4(6) . .
C41A C42A H42A 120.3 . .
C43A C42A H42A 120.3 . .
C42A C43A C44A 121.4(6) . .
C42A C43A H43A 119.3 . .
C44A C43A H43A 119.3 . .
C43A C44A C39A 119.8(6) . .
C43A C44A H44A 120.1 . .
C39A C44A H44A 120.1 . .
N1B Ni1B N4B 89.48(15) . .
N1B Ni1B N3B 179.31(15) . .
N4B Ni1B N3B 89.83(14) . .
N1B Ni1B N2B 90.75(14) . .
N4B Ni1B N2B 176.86(14) . .
N3B Ni1B N2B 89.94(14) . .
C1B N1B C4B 108.3(3) . .
C1B N1B Ni1B 127.6(3) . .
C4B N1B Ni1B 124.0(3) . .
C6B N2B C9B 104.8(3) . .
C6B N2B Ni1B 128.6(3) . .
C9B N2B Ni1B 125.8(2) . .
C11B N3B C14B 105.7(3) . .
C11B N3B Ni1B 127.1(2) . .
C14B N3B Ni1B 127.2(3) . .
C19B N4B C16B 105.8(3) . .
C19B N4B Ni1B 126.4(3) . .
C16B N4B Ni1B 127.6(3) . .
O2B N5B C3B 121.5(5) . .
O2B N5B C22B 120.8(4) . .
C3B N5B C22B 117.7(4) . .
N1B C1B C20B 125.0(4) . .
N1B C1B C2B 110.0(4) . .
C20B C1B C2B 124.9(4) . .
O1B C2B C3B 129.3(4) . .
O1B C2B C1B 127.9(5) . .
C3B C2B C1B 102.8(4) . .
N5B C3B C4B 122.1(5) . .
N5B C3B C2B 128.5(4) . .
C4B C3B C2B 108.6(4) . .
C5B C4B N1B 128.0(4) . .
C5B C4B C3B 121.4(4) . .
N1B C4B C3B 109.9(4) . .
C4B C5B C6B 119.7(4) . .
C4B C5B C21B 115.6(4) . .
C6B C5B C21B 123.7(4) . .
N2B C6B C5B 122.7(4) . .
N2B C6B C7B 110.7(3) . .
C5B C6B C7B 125.9(4) . .
C8B C7B C6B 107.6(4) . .
C8B C7B H7B 126.2 . .
C6B C7B H7B 126.2 . .
C7B C8B C9B 106.8(4) . .
C7B C8B H8B 126.6 . .
C9B C8B H8B 126.6 . .
C10B C9B N2B 124.0(4) . .
C10B C9B C8B 125.5(4) . .
N2B C9B C8B 109.9(3) . .
C9B C10B C11B 121.1(4) . .
C9B C10B C27B 122.2(4) . .
C11B C10B C27B 116.5(3) . .
N3B C11B C10B 125.3(3) . .
N3B C11B C12B 110.3(3) . .
C10B C11B C12B 124.2(4) . .
C13B C12B C11B 107.2(4) . .
C13B C12B H12B 126.4 . .
C11B C12B H12B 126.4 . .
C12B C13B C14B 107.4(3) . .
C12B C13B H13B 126.3 . .
C14B C13B H13B 126.3 . .
C15B C14B N3B 123.8(4) . .
C15B C14B C13B 126.3(4) . .
N3B C14B C13B 109.1(4) . .
C14B C15B C16B 122.6(4) . .
C14B C15B C33B 120.0(4) . .
C16B C15B C33B 116.9(4) . .
C15B C16B N4B 124.4(4) . .
C15B C16B C17B 125.4(4) . .
N4B C16B C17B 109.4(4) . .
C18B C17B C16B 108.3(4) . .
C18B C17B H17B 125.9 . .
C16B C17B H17B 125.9 . .
C17B C18B C19B 106.2(4) . .
C17B C18B H18B 126.9 . .
C19B C18B H18B 126.9 . .
N4B C19B C20B 125.5(4) . .
N4B C19B C18B 110.2(3) . .
C20B C19B C18B 123.9(4) . .
C1B C20B C19B 119.9(4) . .
C1B C20B C39B 122.9(4) . .
C19B C20B C39B 117.2(4) . .
C22B C21B C26B 115.7(4) . .
C22B C21B C5B 121.3(5) . .
C26B C21B C5B 122.9(4) . .
C23B C22B C21B 123.9(5) . .
C23B C22B N5B 116.6(5) . .
C21B C22B N5B 119.4(4) . .
C24B C23B C22B 117.4(5) . .
C24B C23B H23B 121.3 . .
C22B C23B H23B 121.3 . .
C23B C24B C25B 121.0(5) . .
C23B C24B H24B 119.5 . .
C25B C24B H24B 119.5 . .
C26B C25B C24B 120.5(5) . .
C26B C25B H25B 119.7 . .
C24B C25B H25B 119.7 . .
C25B C26B C21B 121.4(5) . .
C25B C26B H26B 119.3 . .
C21B C26B H26B 119.3 . .
C28B C27B C32B 118.3(4) . .
C28B C27B C10B 122.5(4) . .
C32B C27B C10B 119.1(4) . .
C27B C28B C29B 121.0(4) . .
C27B C28B H28B 119.5 . .
C29B C28B H28B 119.5 . .
C30B C29B C28B 119.8(5) . .
C30B C29B H29B 120.1 . .
C28B C29B H29B 120.1 . .
C29B C30B C31B 120.1(4) . .
C29B C30B H30B 120.0 . .
C31B C30B H30B 120.0 . .
C32B C31B C30B 120.1(4) . .
C32B C31B H31B 120.0 . .
C30B C31B H31B 120.0 . .
C31B C32B C27B 120.7(4) . .
C31B C32B H32B 119.7 . .
C27B C32B H32B 119.7 . .
C38B C33B C34B 118.8(4) . .
C38B C33B C15B 120.7(4) . .
C34B C33B C15B 120.4(4) . .
C35B C34B C33B 120.4(5) . .
C35B C34B H34B 119.8 . .
C33B C34B H34B 119.8 . .
C36B C35B C34B 120.0(5) . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C37B C36B C35B 120.1(4) . .
C37B C36B H36B 119.9 . .
C35B C36B H36B 119.9 . .
C36B C37B C38B 120.1(5) . .
C36B C37B H37B 120.0 . .
C38B C37B H37B 120.0 . .
C33B C38B C37B 120.4(4) . .
C33B C38B H38B 119.8 . .
C37B C38B H38B 119.8 . .
C40B C39B C44B 117.5(5) . .
C40B C39B C20B 125.1(4) . .
C44B C39B C20B 117.4(4) . .
C39B C40B C41B 121.0(5) . .
C39B C40B H40B 119.5 . .
C41B C40B H40B 119.5 . .
C42B C41B C40B 120.7(5) . .
C42B C41B H41B 119.6 . .
C40B C41B H41B 119.6 . .
C41B C42B C43B 120.0(5) . .
C41B C42B H42B 120.0 . .
C43B C42B H42B 120.0 . .
C42B C43B C44B 119.4(5) . .
C42B C43B H43B 120.3 . .
C44B C43B H43B 120.3 . .
C43B C44B C39B 121.3(5) . .
C43B C44B H44B 119.4 . .
C39B C44B H44B 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Cl1 1.655(15) .
C1 Cl1 1.655(15) 2
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.378(16) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.395(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C3 1.395(13) 2
C4 H4A 0.9900 .
C4 H4B 0.9900 .
Ni1A N4A 1.906(4) .
Ni1A N3A 1.924(3) .
Ni1A N2A 1.925(3) .
Ni1A N1A 1.927(3) .
O1A C2A 1.235(5) .
O2A N5A 1.273(4) .
N1A C1A 1.374(5) .
N1A C4A 1.382(5) .
N2A C6A 1.369(5) .
N2A C9A 1.403(5) .
N3A C11A 1.373(5) .
N3A C14A 1.386(5) .
N4A C19A 1.372(5) .
N4A C16A 1.395(5) .
N5A C3A 1.329(5) .
N5A C22A 1.429(6) .
C1A C20A 1.362(6) .
C1A C2A 1.504(5) .
C2A C3A 1.445(6) .
C3A C4A 1.423(5) .
C4A C5A 1.369(6) .
C5A C6A 1.417(5) .
C5A C21A 1.460(5) .
C6A C7A 1.419(6) .
C7A C8A 1.348(5) .
C7A H7A 0.9500 .
C8A C9A 1.417(6) .
C8A H8A 0.9500 .
C9A C10A 1.377(5) .
C10A C11A 1.390(5) .
C10A C27A 1.489(5) .
C11A C12A 1.424(5) .
C12A C13A 1.334(6) .
C12A H12A 0.9500 .
C13A C14A 1.427(5) .
C13A H13A 0.9500 .
C14A C15A 1.372(6) .
C15A C16A 1.385(5) .
C15A C33A 1.497(5) .
C16A C17A 1.417(6) .
C17A C18A 1.352(5) .
C17A H17A 0.9500 .
C18A C19A 1.414(6) .
C18A H18A 0.9500 .
C19A C20A 1.413(5) .
C20A C39A 1.494(6) .
C21A C26A 1.391(6) .
C21A C22A 1.410(5) .
C22A C23A 1.383(6) .
C23A C24A 1.374(7) .
C23A H23A 0.9500 .
C24A C25A 1.374(6) .
C24A H24A 0.9500 .
C25A C26A 1.389(6) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C27A C28A 1.367(6) .
C27A C32A 1.385(5) .
C28A C29A 1.387(6) .
C28A H28A 0.9500 .
C29A C30A 1.365(7) .
C29A H29A 0.9500 .
C30A C31A 1.370(7) .
C30A H30A 0.9500 .
C31A C32A 1.384(6) .
C31A H31A 0.9500 .
C32A H32A 0.9500 .
C33A C38A 1.377(6) .
C33A C34A 1.384(6) .
C34A C35A 1.382(6) .
C34A H34A 0.9500 .
C35A C36A 1.363(7) .
C35A H35A 0.9500 .
C36A C37A 1.360(7) .
C36A H36A 0.9500 .
C37A C38A 1.387(6) .
C37A H37A 0.9500 .
C38A H38A 0.9500 .
C39A C40A 1.373(7) .
C39A C44A 1.383(6) .
C40A C41A 1.397(7) .
C40A H40A 0.9500 .
C41A C42A 1.357(9) .
C41A H41A 0.9500 .
C42A C43A 1.372(8) .
C42A H42A 0.9500 .
C43A C44A 1.382(7) .
C43A H43A 0.9500 .
C44A H44A 0.9500 .
Ni1B N1B 1.901(3) .
Ni1B N4B 1.904(4) .
Ni1B N3B 1.913(3) .
Ni1B N2B 1.924(4) .
O1B C2B 1.222(5) .
O2B N5B 1.266(4) .
N1B C1B 1.374(5) .
N1B C4B 1.384(5) .
N2B C6B 1.358(5) .
N2B C9B 1.397(5) .
N3B C11B 1.370(5) .
N3B C14B 1.386(5) .
N4B C19B 1.367(5) .
N4B C16B 1.386(5) .
N5B C3B 1.350(5) .
N5B C22B 1.435(6) .
C1B C20B 1.375(6) .
C1B C2B 1.504(5) .
C2B C3B 1.440(7) .
C3B C4B 1.425(6) .
C4B C5B 1.370(6) .
C5B C6B 1.416(6) .
C5B C21B 1.454(5) .
C6B C7B 1.424(6) .
C7B C8B 1.340(5) .
C7B H7B 0.9500 .
C8B C9B 1.423(5) .
C8B H8B 0.9500 .
C9B C10B 1.380(5) .
C10B C11B 1.411(5) .
C10B C27B 1.491(6) .
C11B C12B 1.419(5) .
C12B C13B 1.348(6) .
C12B H12B 0.9500 .
C13B C14B 1.429(5) .
C13B H13B 0.9500 .
C14B C15B 1.380(6) .
C15B C16B 1.383(5) .
C15B C33B 1.502(5) .
C16B C17B 1.408(6) .
C17B C18B 1.354(6) .
C17B H17B 0.9500 .
C18B C19B 1.429(6) .
C18B H18B 0.9500 .
C19B C20B 1.401(5) .
C20B C39B 1.493(6) .
C21B C22B 1.398(6) .
C21B C26B 1.402(7) .
C22B C23B 1.391(6) .
C23B C24B 1.372(7) .
C23B H23B 0.9500 .
C24B C25B 1.380(7) .
C24B H24B 0.9500 .
C25B C26B 1.371(6) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C27B C28B 1.384(6) .
C27B C32B 1.393(5) .
C28B C29B 1.388(6) .
C28B H28B 0.9500 .
C29B C30B 1.366(6) .
C29B H29B 0.9500 .
C30B C31B 1.385(6) .
C30B H30B 0.9500 .
C31B C32B 1.376(6) .
C31B H31B 0.9500 .
C32B H32B 0.9500 .
C33B C38B 1.376(6) .
C33B C34B 1.396(5) .
C34B C35B 1.383(6) .
C34B H34B 0.9500 .
C35B C36B 1.376(7) .
C35B H35B 0.9500 .
C36B C37B 1.372(7) .
C36B H36B 0.9500 .
C37B C38B 1.394(6) .
C37B H37B 0.9500 .
C38B H38B 0.9500 .
C39B C40B 1.385(6) .
C39B C44B 1.395(6) .
C40B C41B 1.388(7) .
C40B H40B 0.9500 .
C41B C42B 1.355(7) .
C41B H41B 0.9500 .
C42B C43B 1.387(7) .
C42B H42B 0.9500 .
C43B C44B 1.389(7) .
C43B H43B 0.9500 .
C44B H44B 0.9500 .
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_4
C2 C3 C4 C3 60(2) 2
N4A Ni1A N1A C1A 19.7(3) .
N2A Ni1A N1A C1A -160.8(3) .
N4A Ni1A N1A C4A -163.6(3) .
N2A Ni1A N1A C4A 15.8(3) .
N3A Ni1A N2A C6A 166.9(3) .
N1A Ni1A N2A C6A -15.2(3) .
N3A Ni1A N2A C9A -18.4(3) .
N1A Ni1A N2A C9A 159.5(3) .
N4A Ni1A N3A C11A -163.1(3) .
N2A Ni1A N3A C11A 17.4(3) .
N4A Ni1A N3A C14A 13.5(3) .
N2A Ni1A N3A C14A -165.9(3) .
N3A Ni1A N4A C19A 161.6(3) .
N1A Ni1A N4A C19A -16.3(3) .
N3A Ni1A N4A C16A -16.7(3) .
N1A Ni1A N4A C16A 165.4(3) .
C4A N1A C1A C20A 171.5(4) .
Ni1A N1A C1A C20A -11.4(6) .
C4A N1A C1A C2A -2.6(4) .
Ni1A N1A C1A C2A 174.5(2) .
C20A C1A C2A O1A 9.1(6) .
N1A C1A C2A O1A -176.6(4) .
C20A C1A C2A C3A -170.3(4) .
N1A C1A C2A C3A 3.9(4) .
O2A N5A C3A C4A -171.8(3) .
C22A N5A C3A C4A 9.3(6) .
O2A N5A C3A C2A -2.4(6) .
C22A N5A C3A C2A 178.7(4) .
O1A C2A C3A N5A 6.3(7) .
C1A C2A C3A N5A -174.3(4) .
O1A C2A C3A C4A 176.9(4) .
C1A C2A C3A C4A -3.7(4) .
C1A N1A C4A C5A 173.1(4) .
Ni1A N1A C4A C5A -4.1(6) .
C1A N1A C4A C3A 0.2(4) .
Ni1A N1A C4A C3A -177.1(2) .
N5A C3A C4A C5A 0.1(6) .
C2A C3A C4A C5A -171.2(4) .
N5A C3A C4A N1A 173.7(3) .
C2A C3A C4A N1A 2.4(4) .
N1A C4A C5A C6A -15.3(6) .
C3A C4A C5A C6A 157.1(4) .
N1A C4A C5A C21A 175.2(4) .
C3A C4A C5A C21A -12.5(5) .
C9A N2A C6A C5A -173.5(4) .
Ni1A N2A C6A C5A 2.1(6) .
C9A N2A C6A C7A -2.0(4) .
Ni1A N2A C6A C7A 173.7(3) .
C4A C5A C6A N2A 16.2(6) .
C21A C5A C6A N2A -174.8(4) .
C4A C5A C6A C7A -154.2(4) .
C21A C5A C6A C7A 14.8(6) .
N2A C6A C7A C8A -0.1(5) .
C5A C6A C7A C8A 171.3(4) .
C6A C7A C8A C9A 2.1(5) .
C6A N2A C9A C10A -173.0(4) .
Ni1A N2A C9A C10A 11.2(6) .
C6A N2A C9A C8A 3.3(4) .
Ni1A N2A C9A C8A -172.5(3) .
C7A C8A C9A C10A 172.8(4) .
C7A C8A C9A N2A -3.4(5) .
N2A C9A C10A C11A 4.5(6) .
C8A C9A C10A C11A -171.2(4) .
N2A C9A C10A C27A 179.7(4) .
C8A C9A C10A C27A 4.0(6) .
C14A N3A C11A C10A 173.7(4) .
Ni1A N3A C11A C10A -9.0(6) .
C14A N3A C11A C12A 1.1(4) .
Ni1A N3A C11A C12A 178.3(3) .
C9A C10A C11A N3A -5.8(6) .
C27A C10A C11A N3A 178.9(4) .
C9A C10A C11A C12A 165.9(4) .
C27A C10A C11A C12A -9.4(6) .
N3A C11A C12A C13A 0.5(5) .
C10A C11A C12A C13A -172.3(4) .
C11A C12A C13A C14A -1.8(5) .
C11A N3A C14A C15A 173.2(4) .
Ni1A N3A C14A C15A -4.0(6) .
C11A N3A C14A C13A -2.2(4) .
Ni1A N3A C14A C13A -179.4(3) .
C12A C13A C14A C15A -172.9(4) .
C12A C13A C14A N3A 2.5(5) .
N3A C14A C15A C16A -8.6(6) .
C13A C14A C15A C16A 166.1(4) .
N3A C14A C15A C33A 179.0(4) .
C13A C14A C15A C33A -6.3(6) .
C14A C15A C16A N4A 5.4(6) .
C33A C15A C16A N4A 177.8(4) .
C14A C15A C16A C17A -163.8(4) .
C33A C15A C16A C17A 8.6(6) .
C19A N4A C16A C15A -168.0(4) .
Ni1A N4A C16A C15A 10.6(5) .
C19A N4A C16A C17A 2.4(4) .
Ni1A N4A C16A C17A -179.0(3) .
C15A C16A C17A C18A 166.9(4) .
N4A C16A C17A C18A -3.5(5) .
C16A C17A C18A C19A 3.0(5) .
C16A N4A C19A C20A -176.9(4) .
Ni1A N4A C19A C20A 4.4(6) .
C16A N4A C19A C18A -0.5(4) .
Ni1A N4A C19A C18A -179.1(3) .
C17A C18A C19A N4A -1.7(5) .
C17A C18A C19A C20A 174.9(4) .
N1A C1A C20A C19A -8.0(6) .
C2A C1A C20A C19A 165.4(4) .
N1A C1A C20A C39A 176.0(4) .
C2A C1A C20A C39A -10.7(7) .
N4A C19A C20A C1A 11.6(6) .
C18A C19A C20A C1A -164.4(4) .
N4A C19A C20A C39A -171.9(4) .
C18A C19A C20A C39A 12.0(6) .
C4A C5A C21A C26A -162.9(4) .
C6A C5A C21A C26A 27.8(6) .
C4A C5A C21A C22A 15.7(6) .
C6A C5A C21A C22A -153.7(4) .
C26A C21A C22A C23A -7.3(6) .
C5A C21A C22A C23A 174.0(4) .
C26A C21A C22A N5A 171.9(4) .
C5A C21A C22A N5A -6.8(6) .
O2A N5A C22A C23A -5.4(6) .
C3A N5A C22A C23A 173.6(4) .
O2A N5A C22A C21A 175.4(3) .
C3A N5A C22A C21A -5.7(6) .
C21A C22A C23A C24A 2.7(7) .
N5A C22A C23A C24A -176.5(4) .
C22A C23A C24A C25A 2.8(7) .
C23A C24A C25A C26A -3.2(7) .
C24A C25A C26A C21A -1.8(7) .
C22A C21A C26A C25A 6.9(6) .
C5A C21A C26A C25A -174.5(4) .
C9A C10A C27A C28A -68.1(6) .
C11A C10A C27A C28A 107.4(5) .
C9A C10A C27A C32A 115.8(4) .
C11A C10A C27A C32A -68.8(5) .
C32A C27A C28A C29A 1.4(7) .
C10A C27A C28A C29A -174.8(4) .
C27A C28A C29A C30A -1.7(7) .
C28A C29A C30A C31A -0.5(7) .
C29A C30A C31A C32A 2.9(7) .
C30A C31A C32A C27A -3.1(6) .
C28A C27A C32A C31A 0.9(6) .
C10A C27A C32A C31A 177.2(4) .
C14A C15A C33A C38A -94.1(5) .
C16A C15A C33A C38A 93.3(5) .
C14A C15A C33A C34A 83.8(5) .
C16A C15A C33A C34A -88.9(5) .
C38A C33A C34A C35A -1.7(7) .
C15A C33A C34A C35A -179.6(4) .
C33A C34A C35A C36A 0.2(8) .
C34A C35A C36A C37A 1.0(8) .
C35A C36A C37A C38A -0.6(8) .
C34A C33A C38A C37A 2.1(7) .
C15A C33A C38A C37A 179.9(4) .
C36A C37A C38A C33A -0.9(8) .
C1A C20A C39A C40A -110.3(5) .
C19A C20A C39A C40A 73.5(6) .
C1A C20A C39A C44A 75.5(6) .
C19A C20A C39A C44A -100.7(5) .
C44A C39A C40A C41A 2.9(7) .
C20A C39A C40A C41A -171.6(5) .
C39A C40A C41A C42A -1.7(8) .
C40A C41A C42A C43A 0.0(9) .
C41A C42A C43A C44A 0.5(9) .
C42A C43A C44A C39A 0.7(8) .
C40A C39A C44A C43A -2.3(7) .
C20A C39A C44A C43A 171.9(4) .
N4B Ni1B N1B C1B 20.5(3) .
N2B Ni1B N1B C1B -156.3(3) .
N4B Ni1B N1B C4B -161.8(3) .
N2B Ni1B N1B C4B 21.3(3) .
N1B Ni1B N2B C6B -15.3(3) .
N3B Ni1B N2B C6B 164.9(3) .
N1B Ni1B N2B C9B 152.5(3) .
N3B Ni1B N2B C9B -27.4(3) .
N4B Ni1B N3B C11B -160.2(3) .
N2B Ni1B N3B C11B 16.6(3) .
N4B Ni1B N3B C14B 22.7(3) .
N2B Ni1B N3B C14B -160.4(3) .
N1B Ni1B N4B C19B -24.2(3) .
N3B Ni1B N4B C19B 155.7(3) .
N1B Ni1B N4B C16B 162.3(3) .
N3B Ni1B N4B C16B -17.8(3) .
C4B N1B C1B C20B 176.5(4) .
Ni1B N1B C1B C20B -5.6(6) .
C4B N1B C1B C2B -1.2(4) .
Ni1B N1B C1B C2B 176.7(3) .
N1B C1B C2B O1B -175.5(4) .
C20B C1B C2B O1B 6.8(7) .
N1B C1B C2B C3B 4.9(4) .
C20B C1B C2B C3B -172.8(4) .
O2B N5B C3B C4B -173.0(4) .
C22B N5B C3B C4B 8.6(6) .
O2B N5B C3B C2B -4.7(7) .
C22B N5B C3B C2B 177.0(4) .
O1B C2B C3B N5B 4.2(8) .
C1B C2B C3B N5B -176.2(4) .
O1B C2B C3B C4B 173.9(4) .
C1B C2B C3B C4B -6.6(4) .
C1B N1B C4B C5B 167.2(4) .
Ni1B N1B C4B C5B -10.9(6) .
C1B N1B C4B C3B -3.1(5) .
Ni1B N1B C4B C3B 178.9(3) .
N5B C3B C4B C5B 5.8(6) .
C2B C3B C4B C5B -164.6(4) .
N5B C3B C4B N1B 176.8(4) .
C2B C3B C4B N1B 6.3(5) .
N1B C4B C5B C6B -14.6(7) .
C3B C4B C5B C6B 154.6(4) .
N1B C4B C5B C21B 175.8(4) .
C3B C4B C5B C21B -15.0(6) .
C9B N2B C6B C5B -173.0(4) .
Ni1B N2B C6B C5B -3.2(6) .
C9B N2B C6B C7B -1.9(4) .
Ni1B N2B C6B C7B 167.9(3) .
C4B C5B C6B N2B 21.6(6) .
C21B C5B C6B N2B -169.7(4) .
C4B C5B C6B C7B -148.0(4) .
C21B C5B C6B C7B 20.7(7) .
N2B C6B C7B C8B -1.1(5) .
C5B C6B C7B C8B 169.6(4) .
C6B C7B C8B C9B 3.6(5) .
C6B N2B C9B C10B -167.7(4) .
Ni1B N2B C9B C10B 22.2(5) .
C6B N2B C9B C8B 4.1(4) .
Ni1B N2B C9B C8B -166.0(3) .
C7B C8B C9B C10B 166.7(4) .
C7B C8B C9B N2B -4.9(5) .
N2B C9B C10B C11B 3.4(6) .
C8B C9B C10B C11B -167.1(4) .
N2B C9B C10B C27B 178.2(4) .
C8B C9B C10B C27B 7.7(6) .
C14B N3B C11B C10B 178.2(4) .
Ni1B N3B C11B C10B 0.6(6) .
C14B N3B C11B C12B 3.1(4) .
Ni1B N3B C11B C12B -174.5(3) .
C9B C10B C11B N3B -15.3(6) .
C27B C10B C11B N3B 169.6(4) .
C9B C10B C11B C12B 159.2(4) .
C27B C10B C11B C12B -16.0(6) .
N3B C11B C12B C13B -0.4(5) .
C10B C11B C12B C13B -175.6(4) .
C11B C12B C13B C14B -2.4(4) .
C11B N3B C14B C15B 166.4(4) .
Ni1B N3B C14B C15B -16.1(5) .
C11B N3B C14B C13B -4.5(4) .
Ni1B N3B C14B C13B 173.0(3) .
C12B C13B C14B C15B -166.2(4) .
C12B C13B C14B N3B 4.4(4) .
N3B C14B C15B C16B -4.2(6) .
C13B C14B C15B C16B 165.1(4) .
N3B C14B C15B C33B -176.5(4) .
C13B C14B C15B C33B -7.2(6) .
C14B C15B C16B N4B 9.5(6) .
C33B C15B C16B N4B -178.0(4) .
C14B C15B C16B C17B -159.1(4) .
C33B C15B C16B C17B 13.4(6) .
C19B N4B C16B C15B -168.7(4) .
Ni1B N4B C16B C15B 5.9(6) .
C19B N4B C16B C17B 1.4(4) .
Ni1B N4B C16B C17B 176.0(3) .
C15B C16B C17B C18B 166.5(4) .
N4B C16B C17B C18B -3.5(5) .
C16B C17B C18B C19B 3.9(5) .
C16B N4B C19B C20B -171.3(4) .
Ni1B N4B C19B C20B 14.0(6) .
C16B N4B C19B C18B 1.0(4) .
Ni1B N4B C19B C18B -173.6(3) .
C17B C18B C19B N4B -3.2(5) .
C17B C18B C19B C20B 169.3(4) .
N1B C1B C20B C19B -14.1(7) .
C2B C1B C20B C19B 163.2(4) .
N1B C1B C20B C39B 167.6(4) .
C2B C1B C20B C39B -15.1(7) .
N4B C19B C20B C1B 9.8(7) .
C18B C19B C20B C1B -161.6(4) .
N4B C19B C20B C39B -171.8(4) .
C18B C19B C20B C39B 16.8(6) .
C4B C5B C21B C22B 10.5(6) .
C6B C5B C21B C22B -158.6(4) .
C4B C5B C21B C26B -164.3(4) .
C6B C5B C21B C26B 26.6(6) .
C26B C21B C22B C23B -2.7(6) .
C5B C21B C22B C23B -177.9(4) .
C26B C21B C22B N5B 178.3(4) .
C5B C21B C22B N5B 3.2(6) .
O2B N5B C22B C23B -10.1(6) .
C3B N5B C22B C23B 168.3(4) .
O2B N5B C22B C21B 168.9(4) .
C3B N5B C22B C21B -12.7(6) .
C21B C22B C23B C24B 0.5(7) .
N5B C22B C23B C24B 179.5(4) .
C22B C23B C24B C25B 0.8(7) .
C23B C24B C25B C26B 0.3(7) .
C24B C25B C26B C21B -2.7(7) .
C22B C21B C26B C25B 3.8(6) .
C5B C21B C26B C25B 178.8(4) .
C9B C10B C27B C28B -58.1(6) .
C11B C10B C27B C28B 116.9(4) .
C9B C10B C27B C32B 125.1(4) .
C11B C10B C27B C32B -59.9(5) .
C32B C27B C28B C29B 1.6(6) .
C10B C27B C28B C29B -175.2(4) .
C27B C28B C29B C30B 0.4(6) .
C28B C29B C30B C31B -2.0(6) .
C29B C30B C31B C32B 1.5(7) .
C30B C31B C32B C27B 0.6(6) .
C28B C27B C32B C31B -2.1(6) .
C10B C27B C32B C31B 174.9(4) .
C14B C15B C33B C38B -120.5(5) .
C16B C15B C33B C38B 66.8(5) .
C14B C15B C33B C34B 61.8(6) .
C16B C15B C33B C34B -110.9(5) .
C38B C33B C34B C35B -3.7(7) .
C15B C33B C34B C35B 174.1(4) .
C33B C34B C35B C36B 1.4(7) .
C34B C35B C36B C37B 1.5(8) .
C35B C36B C37B C38B -2.0(8) .
C34B C33B C38B C37B 3.2(7) .
C15B C33B C38B C37B -174.5(4) .
C36B C37B C38B C33B -0.4(7) .
C1B C20B C39B C40B 72.3(6) .
C19B C20B C39B C40B -106.1(5) .
C1B C20B C39B C44B -110.1(5) .
C19B C20B C39B C44B 71.5(5) .
C44B C39B C40B C41B 2.0(7) .
C20B C39B C40B C41B 179.6(4) .
C39B C40B C41B C42B -1.0(7) .
C40B C41B C42B C43B -0.3(8) .
C41B C42B C43B C44B 0.4(8) .
C42B C43B C44B C39B 0.8(7) .
C40B C39B C44B C43B -1.9(7) .
C20B C39B C44B C43B -179.7(4) .
