#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/77/1507726.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_1507726
loop_
_publ_author_name
'Anabuki, Shoma'
'Tokuji, Sumito'
'Aratani, Naoki'
'Osuka, Atsuhiro'
_publ_section_title
;
 Direct meso-Alkynylation of Porphyrins Doubly Assisted by Pyridyl
 Coordination.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2778
_journal_page_last               2781
_journal_paper_doi               10.1021/ol301005b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '(C77 H86 N6 Ni Si), 3(O)'
_chemical_formula_sum            'C77 H86 N6 Ni O3 Si'
_chemical_formula_weight         1231.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3019(6)
_cell_length_b                   11.8093(2)
_cell_length_c                   42.6587(8)
_cell_measurement_reflns_used    37734
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      3.11
_cell_volume                     14257.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            69352
_diffrn_reflns_theta_full        65.99
_diffrn_reflns_theta_max         65.99
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.7668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Higashi, T. (1995). 
 Program for Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1733P)²+9.7047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.2968
_reflns_number_gt                3549
_reflns_number_total             6265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol301005b_si_002.cif
_cod_data_source_block           20110ana
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               1507726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x-1/2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x, -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_assembly
_atom_site_disorder_group
C1 C 0.4577(2) 0.4478(3) 0.09561(8) 0.0778(15) Uani 1 1 d . A .
C2 C 0.4126(2) 0.4839(4) 0.08403(10) 0.0986(18) Uani 1 1 d . . .
H1 H 0.4066 0.5516 0.0727 0.118 Uiso 1 1 calc R . .
C3 C 0.3806(2) 0.4059(4) 0.09196(10) 0.0887(16) Uani 1 1 d . . .
H2 H 0.3480 0.4060 0.0867 0.106 Uiso 1 1 calc R . .
C4 C 0.4054(2) 0.3217(4) 0.11002(9) 0.0798(15) Uani 1 1 d . A .
C5 C 0.3821(2) 0.2373(4) 0.12675(10) 0.0799(15) Uani 1 1 d D . .
C6 C 0.4055(2) 0.1782(3) 0.15051(9) 0.0755(14) Uani 1 1 d . A .
C7 C 0.3810(2) 0.1081(4) 0.17285(9) 0.0788(14) Uani 1 1 d . . .
H3 H 0.3487 0.0865 0.1720 0.095 Uiso 1 1 calc R A .
C8 C 0.4122(2) 0.0788(3) 0.19517(9) 0.0792(15) Uani 1 1 d . A .
C9 C 0.4571(2) 0.1270(3) 0.18563(8) 0.0740(14) Uani 1 1 d . . .
C10 C 0.5000 0.1129(4) 0.20115(12) 0.077(2) Uani 1 2 d S . .
C11 C 0.5000 0.5007(5) 0.08898(11) 0.080(2) Uani 1 2 d S . .
C12 C 0.3332(2) 0.2294(5) 0.12457(14) 0.075(3) Uani 0.628(7) 1 d PGD A 1
C13 C 0.3042(3) 0.2700(6) 0.14835(12) 0.080(3) Uani 0.628(7) 1 d PG A 1
H59 H 0.3178 0.3036 0.1665 0.096 Uiso 0.628(7) 1 calc PR A 1
C14 C 0.2554(3) 0.2615(8) 0.14561(14) 0.092(3) Uani 0.628(7) 1 d PG A 1
C15 C 0.2356(2) 0.2123(9) 0.11909(18) 0.098(5) Uani 0.628(7) 1 d PG A 1
H60 H 0.2023 0.2065 0.1172 0.118 Uiso 0.628(7) 1 calc PR A 1
C16 C 0.2646(3) 0.1717(7) 0.09531(14) 0.088(3) Uani 0.628(7) 1 d PG A 1
C17 C 0.3134(3) 0.1802(5) 0.09805(13) 0.081(3) Uani 0.628(7) 1 d PG A 1
H61 H 0.3332 0.1524 0.0818 0.097 Uiso 0.628(7) 1 calc PR A 1
C18 C 0.2231(5) 0.3143(11) 0.1726(2) 0.100(5) Uani 0.628(7) 1 d P A 1
C19 C 0.2358(4) 0.4398(9) 0.1772(2) 0.121(4) Uani 0.628(7) 1 d P A 1
H97 H 0.2697 0.4468 0.1815 0.181 Uiso 0.628(7) 1 calc PR A 1
H98 H 0.2178 0.4703 0.1949 0.181 Uiso 0.628(7) 1 calc PR A 1
H99 H 0.2279 0.4822 0.1582 0.181 Uiso 0.628(7) 1 calc PR A 1
C20 C 0.2370(4) 0.2423(10) 0.20266(19) 0.117(4) Uani 0.628(7) 1 d P A 1
H62 H 0.2711 0.2484 0.2063 0.175 Uiso 0.628(7) 1 calc PR A 1
H63 H 0.2286 0.1628 0.1993 0.175 Uiso 0.628(7) 1 calc PR A 1
H64 H 0.2200 0.2714 0.2209 0.175 Uiso 0.628(7) 1 calc PR A 1
C21 C 0.1761(7) 0.3109(15) 0.1670(3) 0.162(6) Uani 0.628(7) 1 d P A 1
H65 H 0.1660 0.2320 0.1645 0.243 Uiso 0.628(7) 1 calc PR A 1
H66 H 0.1690 0.3530 0.1477 0.243 Uiso 0.628(7) 1 calc PR A 1
H67 H 0.1592 0.3453 0.1846 0.243 Uiso 0.628(7) 1 calc PR A 1
C22 C 0.2442(5) 0.1165(9) 0.0662(2) 0.102(4) Uani 0.628(7) 1 d PD A 1
C23 C 0.2695(5) 0.1518(12) 0.0366(2) 0.131(5) Uani 0.628(7) 1 d P A 1
H68 H 0.2559 0.1114 0.0186 0.197 Uiso 0.628(7) 1 calc PR A 1
H69 H 0.3031 0.1333 0.0384 0.197 Uiso 0.628(7) 1 calc PR A 1
H70 H 0.2658 0.2336 0.0335 0.197 Uiso 0.628(7) 1 calc PR A 1
C24 C 0.2489(4) -0.0152(9) 0.0704(3) 0.107(3) Uani 0.628(7) 1 d PD A 1
H71 H 0.2363 -0.0535 0.0518 0.160 Uiso 0.628(7) 1 calc PR A 1
H72 H 0.2311 -0.0391 0.0889 0.160 Uiso 0.628(7) 1 calc PR A 1
H73 H 0.2823 -0.0352 0.0731 0.160 Uiso 0.628(7) 1 calc PR A 1
C25 C 0.1894(4) 0.1408(9) 0.0617(3) 0.121(4) Uani 0.628(7) 1 d P A 1
H74 H 0.1780 0.1010 0.0429 0.181 Uiso 0.628(7) 1 calc PR A 1
H75 H 0.1844 0.2224 0.0591 0.181 Uiso 0.628(7) 1 calc PR A 1
H76 H 0.1721 0.1139 0.0801 0.181 Uiso 0.628(7) 1 calc PR A 1
C49 C 0.3253(3) 0.2047(11) 0.1173(3) 0.075(5) Uiso 0.372(7) 1 d PGD A 2
C50 C 0.2880(4) 0.2325(9) 0.1371(3) 0.080(5) Uani 0.372(7) 1 d PG A 2
H100 H 0.2941 0.2696 0.1564 0.096 Uiso 0.372(7) 1 calc PR A 2
C51 C 0.2419(4) 0.2058(9) 0.1286(3) 0.085(6) Uani 0.372(7) 1 d PGD A 2
C52 C 0.2331(3) 0.1514(9) 0.1003(3) 0.083(5) Uani 0.372(7) 1 d PG A 2
H77 H 0.2016 0.1332 0.0945 0.099 Uiso 0.372(7) 1 calc PR A 2
C53 C 0.2703(4) 0.1237(10) 0.0805(2) 0.092(6) Uani 0.372(7) 1 d PG A 2
C54 C 0.3164(4) 0.1503(11) 0.0890(3) 0.073(4) Uiso 0.372(7) 1 d PG A 2
H78 H 0.3419 0.1313 0.0755 0.088 Uiso 0.372(7) 1 calc PR A 2
C55 C 0.1996(7) 0.2360(13) 0.1500(5) 0.135(8) Uani 0.372(7) 1 d PD A 2
C56 C 0.1616(9) 0.302(3) 0.1285(7) 0.220(14) Uiso 0.372(7) 1 d PD A 2
H79 H 0.1717 0.3809 0.1258 0.330 Uiso 0.372(7) 1 calc PR A 2
H80 H 0.1306 0.3006 0.1388 0.330 Uiso 0.372(7) 1 calc PR A 2
H81 H 0.1594 0.2651 0.1080 0.330 Uiso 0.372(7) 1 calc PR A 2
C57 C 0.1736(7) 0.1323(17) 0.1605(4) 0.139(8) Uani 0.372(7) 1 d PD A 2
H82 H 0.1879 0.0652 0.1509 0.208 Uiso 0.372(7) 1 calc PR A 2
H83 H 0.1404 0.1378 0.1540 0.208 Uiso 0.372(7) 1 calc PR A 2
H84 H 0.1753 0.1261 0.1833 0.208 Uiso 0.372(7) 1 calc PR A 2
C58 C 0.2144(12) 0.314(3) 0.1753(7) 0.28(4) Uiso 0.372(7) 1 d PD A 2
H85 H 0.2367 0.3697 0.1669 0.416 Uiso 0.372(7) 1 calc PR A 2
H86 H 0.2298 0.2705 0.1921 0.416 Uiso 0.372(7) 1 calc PR A 2
H87 H 0.1867 0.3528 0.1838 0.416 Uiso 0.372(7) 1 calc PR A 2
C59 C 0.2603(5) 0.0661(13) 0.0499(4) 0.081(4) Uani 0.372(7) 1 d P A 2
C60 C 0.2943(6) 0.0971(13) 0.0235(3) 0.085(4) Uani 0.372(7) 1 d P A 2
H88 H 0.2917 0.1782 0.0189 0.128 Uiso 0.372(7) 1 calc PR A 2
H89 H 0.2863 0.0536 0.0046 0.128 Uiso 0.372(7) 1 calc PR A 2
H90 H 0.3267 0.0794 0.0299 0.128 Uiso 0.372(7) 1 calc PR A 2
C61 C 0.2090(5) 0.0850(16) 0.0362(4) 0.103(6) Uani 0.372(7) 1 d P A 2
H91 H 0.2035 0.1662 0.0332 0.154 Uiso 0.372(7) 1 calc PR A 2
H92 H 0.1856 0.0548 0.0509 0.154 Uiso 0.372(7) 1 calc PR A 2
H93 H 0.2061 0.0457 0.0161 0.154 Uiso 0.372(7) 1 calc PR A 2
C62 C 0.2672(7) -0.0649(13) 0.0542(4) 0.097(5) Uani 0.372(7) 1 d P A 2
H94 H 0.2603 -0.1037 0.0345 0.145 Uiso 0.372(7) 1 calc PR A 2
H95 H 0.2458 -0.0924 0.0706 0.145 Uiso 0.372(7) 1 calc PR A 2
H96 H 0.3000 -0.0803 0.0604 0.145 Uiso 0.372(7) 1 calc PR A 2
C26 C 0.4981(3) 0.6130(3) 0.07274(10) 0.088(3) Uani 0.50 1 d PG B -1
C27 C 0.4741(3) 0.6299(4) 0.04470(11) 0.100(4) Uani 0.50 1 d PG B -1
H25 H 0.4589 0.5681 0.0346 0.120 Uiso 0.50 1 calc PR B -1
C28 C 0.4724(3) 0.7373(4) 0.03139(11) 0.108(5) Uani 0.50 1 d PGD B -1
C29 C 0.4946(4) 0.8277(3) 0.04611(13) 0.124(5) Uani 0.50 1 d PG B -1
H26 H 0.4934 0.9011 0.0370 0.149 Uiso 0.50 1 calc PR B -1
C30 C 0.5186(4) 0.8108(4) 0.07416(13) 0.130(9) Uani 0.50 1 d PG B -1
C31 C 0.5204(3) 0.7035(4) 0.08747(10) 0.092(5) Uani 0.50 1 d PG B -1
H27 H 0.5368 0.6919 0.1066 0.111 Uiso 0.50 1 calc PR B -1
C32 C 0.4575(8) 0.7513(14) -0.0029(3) 0.085(6) Uani 0.275(9) 1 d PDU B -1
C33 C 0.4092(7) 0.701(2) -0.0013(6) 0.085(6) Uani 0.275(9) 1 d PDU B -1
H101 H 0.3943 0.7052 -0.0220 0.128 Uiso 0.275(9) 1 calc PR B -1
H102 H 0.3901 0.7427 0.0139 0.128 Uiso 0.275(9) 1 calc PR B -1
H103 H 0.4115 0.6214 0.0052 0.128 Uiso 0.275(9) 1 calc PR B -1
C34 C 0.4903(16) 0.7007(14) -0.0279(3) 0.092(12) Uani 0.275(9) 1 d PDU B -1
H104 H 0.4773 0.7157 -0.0488 0.138 Uiso 0.275(9) 1 calc PR B -1
H105 H 0.4930 0.6188 -0.0247 0.138 Uiso 0.275(9) 1 calc PR B -1
H106 H 0.5217 0.7354 -0.0262 0.138 Uiso 0.275(9) 1 calc PR B -1
C35 C 0.4510(7) 0.8770(12) -0.0099(4) 0.069(5) Uani 0.275(9) 1 d PDU B -1
H107 H 0.4415 0.8868 -0.0318 0.104 Uiso 0.275(9) 1 calc PR B -1
H108 H 0.4809 0.9169 -0.0062 0.104 Uiso 0.275(9) 1 calc PR B -1
H109 H 0.4265 0.9082 0.0039 0.104 Uiso 0.275(9) 1 calc PR B -1
C36 C 0.5442(6) 0.9096(13) 0.0907(3) 0.125(4) Uiso 0.50 1 d PD B -1
C37 C 0.5454(9) 0.9032(11) 0.1244(3) 0.234(13) Uani 0.50 1 d P B -1
H37 H 0.5162 0.8681 0.1320 0.350 Uiso 0.50 1 calc PR B -1
H38 H 0.5482 0.9797 0.1332 0.350 Uiso 0.50 1 calc PR B -1
H39 H 0.5725 0.8576 0.1310 0.350 Uiso 0.50 1 calc PR B -1
C38 C 0.5905(8) 0.899(2) 0.0888(6) 0.183(10) Uiso 0.50 1 d PD B -1
H40 H 0.5993 0.8783 0.0673 0.274 Uiso 0.50 1 calc PR B -1
H41 H 0.6011 0.8402 0.1033 0.274 Uiso 0.50 1 calc PR B -1
H42 H 0.6054 0.9713 0.0943 0.274 Uiso 0.50 1 calc PR B -1
C39 C 0.5346(5) 1.0235(7) 0.0784(2) 0.116(4) Uani 0.50 1 d P B -1
H43 H 0.5426 1.0262 0.0560 0.174 Uiso 0.50 1 calc PR B -1
H44 H 0.5537 1.0790 0.0898 0.174 Uiso 0.50 1 calc PR B -1
H45 H 0.5010 1.0412 0.0811 0.174 Uiso 1 2 calc SR B -1
C63 C 0.4309(7) 0.7636(15) 0.0058(4) 0.064(7) Uani 0.225(9) 1 d PD B -2
C64 C 0.3892(7) 0.8420(19) 0.0132(5) 0.073(7) Uani 0.225(9) 1 d PD B -2
H110 H 0.4011 0.9128 0.0223 0.110 Uiso 0.225(9) 1 calc PR B -2
H111 H 0.3682 0.8048 0.0283 0.110 Uiso 0.225(9) 1 calc PR B -2
H112 H 0.3718 0.8584 -0.0061 0.110 Uiso 0.225(9) 1 calc PR B -2
C65 C 0.4083(8) 0.6587(16) -0.0099(5) 0.043(5) Uiso 0.225(9) 1 d PD B -2
H113 H 0.3860 0.6233 0.0047 0.064 Uiso 0.225(9) 1 calc PR B -2
H114 H 0.4330 0.6042 -0.0154 0.064 Uiso 0.225(9) 1 calc PR B -2
H115 H 0.3914 0.6821 -0.0289 0.064 Uiso 0.225(9) 1 calc PR B -2
C66 C 0.4609(7) 0.814(2) -0.0215(4) 0.064(6) Uiso 0.225(9) 1 d PD B -2
H116 H 0.4777 0.8817 -0.0141 0.096 Uiso 0.225(9) 1 calc PR B -2
H117 H 0.4399 0.8355 -0.0389 0.096 Uiso 0.225(9) 1 calc PR B -2
H118 H 0.4837 0.7579 -0.0288 0.096 Uiso 0.225(9) 1 calc PR B -2
C40 C 0.4004(2) -0.0026(4) 0.22052(9) 0.0832(15) Uani 1 1 d . . .
C41 C 0.4268(2) -0.0988(4) 0.22476(11) 0.0924(16) Uani 1 1 d . A .
H46 H 0.4556 -0.1099 0.2137 0.111 Uiso 1 1 calc R . .
C42 C 0.4102(3) -0.1786(5) 0.24547(17) 0.124(2) Uani 1 1 d . . .
H47 H 0.4274 -0.2469 0.2484 0.148 Uiso 1 1 calc R A .
C43 C 0.3700(3) -0.1619(5) 0.26178(15) 0.127(2) Uani 1 1 d . A .
H48 H 0.3591 -0.2170 0.2763 0.152 Uiso 1 1 calc R . .
C44 C 0.3449(3) -0.0627(5) 0.25689(12) 0.112(2) Uani 1 1 d . . .
H49 H 0.3165 -0.0503 0.2682 0.134 Uiso 1 1 calc R A .
C45 C 0.5000 0.0894(5) 0.23435(13) 0.084(2) Uani 1 2 d S . .
C46 C 0.5000 0.0840(6) 0.26238(14) 0.100(3) Uani 1 2 d S A .
C47 C 0.5258(7) 0.2014(12) 0.3238(2) 0.162(10) Uani 0.50 1 d P A -1
H56 H 0.5032 0.2636 0.3212 0.242 Uiso 0.50 1 calc PR A -1
H57 H 0.5555 0.2208 0.3132 0.242 Uiso 0.50 1 calc PR A -1
H58 H 0.5318 0.1890 0.3461 0.242 Uiso 0.50 1 calc PR A -1
C48 C 0.5528(3) -0.0126(9) 0.31591(13) 0.169(4) Uani 1 1 d . A .
H53 H 0.5807 0.0314 0.3099 0.254 Uiso 1 1 calc R . .
H54 H 0.5531 -0.0856 0.3050 0.254 Uiso 1 1 calc R . .
H55 H 0.5532 -0.0256 0.3386 0.254 Uiso 1 1 calc R . .
Ni1 Ni 0.5000 0.26643(7) 0.134886(18) 0.0727(5) Uani 1 2 d S . .
Si1 Si 0.5000 0.06474(19) 0.30542(4) 0.1275(12) Uani 1 2 d S . .
N1 N 0.45245(19) 0.3470(3) 0.11176(7) 0.0759(12) Uani 1 1 d . A .
N2 N 0.45245(18) 0.1865(3) 0.15816(7) 0.0759(12) Uani 1 1 d . A .
N3 N 0.3600(2) 0.0176(3) 0.23618(9) 0.1019(15) Uani 1 1 d . A .
O1 O 0.5826(4) 0.5438(7) -0.0023(2) 0.157(4) Uani 0.50 1 d P C -3
O2 O 0.6058(4) 0.8995(11) -0.0012(3) 0.148(4) Uani 0.50 1 d P D -3
O3 O 0.3841(6) 0.9262(19) 0.0695(6) 0.275(12) Uani 0.50 1 d P E -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 C1 N1 125.8(5) . .
C11 C1 C2 124.5(4) . .
N1 C1 C2 109.5(5) . .
C3 C2 C1 108.1(4) . .
C3 C2 H1 125.9 . .
C1 C2 H1 125.9 . .
C2 C3 C4 106.4(6) . .
C2 C3 H2 126.8 . .
C4 C3 H2 126.8 . .
N1 C4 C5 126.1(5) . .
N1 C4 C3 110.6(4) . .
C5 C4 C3 122.6(6) . .
C12 C5 C4 119.0(5) . .
C12 C5 C6 119.1(5) . .
C4 C5 C6 120.4(6) . .
C12 C5 C49 13.7(5) . .
C4 C5 C49 119.1(6) . .
C6 C5 C49 120.4(6) . .
N2 C6 C5 126.5(4) . .
N2 C6 C7 110.4(4) . .
C5 C6 C7 122.7(6) . .
C8 C7 C6 107.6(5) . .
C8 C7 H3 126.2 . .
C6 C7 H3 126.2 . .
C7 C8 C9 106.0(4) . .
C7 C8 C40 122.3(5) . .
C9 C8 C40 131.0(5) . .
N2 C9 C10 123.3(5) . .
N2 C9 C8 110.9(5) . .
C10 C9 C8 125.7(4) . .
C9 C10 C9 121.4(5) 11_655 .
C9 C10 C45 119.3(3) 11_655 .
C9 C10 C45 119.3(3) . .
C1 C11 C1 120.4(6) 11_655 .
C1 C11 C26 117.7(5) 11_655 11_655
C1 C11 C26 121.8(5) . 11_655
C1 C11 C26 121.8(5) 11_655 .
C1 C11 C26 117.7(5) . .
C26 C11 C26 4.1(7) 11_655 .
C13 C12 C17 120.0 . .
C13 C12 C5 121.0(5) . .
C17 C12 C5 119.0(5) . .
C12 C13 C14 120.0 . .
C12 C13 H59 120.0 . .
C14 C13 H59 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 C18 121.2(7) . .
C13 C14 C18 118.7(7) . .
C16 C15 C14 120.0 . .
C16 C15 H60 120.0 . .
C14 C15 H60 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 C22 118.6(7) . .
C15 C16 C22 121.4(7) . .
C16 C17 C12 120.0 . .
C16 C17 H61 120.0 . .
C12 C17 H61 120.0 . .
C21 C18 C19 106.3(11) . .
C21 C18 C20 111.7(10) . .
C19 C18 C20 110.7(9) . .
C21 C18 C14 115.2(10) . .
C19 C18 C14 109.7(9) . .
C20 C18 C14 103.4(8) . .
C18 C19 H97 109.5 . .
C18 C19 H98 109.5 . .
H97 C19 H98 109.5 . .
C18 C19 H99 109.5 . .
H97 C19 H99 109.5 . .
H98 C19 H99 109.5 . .
C18 C20 H62 109.5 . .
C18 C20 H63 109.5 . .
H62 C20 H63 109.5 . .
C18 C20 H64 109.5 . .
H62 C20 H64 109.5 . .
H63 C20 H64 109.5 . .
C18 C21 H65 109.5 . .
C18 C21 H66 109.5 . .
H65 C21 H66 109.5 . .
C18 C21 H67 109.5 . .
H65 C21 H67 109.5 . .
H66 C21 H67 109.5 . .
C23 C22 C16 112.7(10) . .
C23 C22 C24 109.2(11) . .
C16 C22 C24 107.4(8) . .
C23 C22 C25 108.1(9) . .
C16 C22 C25 113.2(10) . .
C24 C22 C25 106.0(9) . .
C22 C23 H68 109.5 . .
C22 C23 H69 109.5 . .
H68 C23 H69 109.5 . .
C22 C23 H70 109.5 . .
H68 C23 H70 109.5 . .
H69 C23 H70 109.5 . .
C22 C24 H71 109.5 . .
C22 C24 H72 109.5 . .
H71 C24 H72 109.5 . .
C22 C24 H73 109.5 . .
H71 C24 H73 109.5 . .
H72 C24 H73 109.5 . .
C22 C25 H74 109.5 . .
C22 C25 H75 109.5 . .
H74 C25 H75 109.5 . .
C22 C25 H76 109.5 . .
H74 C25 H76 109.5 . .
H75 C25 H76 109.5 . .
C50 C49 C54 120.0 . .
C50 C49 C5 121.3(7) . .
C54 C49 C5 118.7(7) . .
C49 C50 C51 120.0 . .
C49 C50 H100 120.0 . .
C51 C50 H100 120.0 . .
C52 C51 C50 120.0 . .
C52 C51 C55 118.6(11) . .
C50 C51 C55 121.4(11) . .
C51 C52 C53 120.0 . .
C51 C52 H77 120.0 . .
C53 C52 H77 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 C59 119.5(9) . .
C54 C53 C59 120.5(9) . .
C53 C54 C49 120.0 . .
C53 C54 H78 120.0 . .
C49 C54 H78 120.0 . .
C58 C55 C57 115.5(17) . .
C58 C55 C51 110.7(17) . .
C57 C55 C51 111.6(12) . .
C58 C55 C56 107.6(16) . .
C57 C55 C56 103.7(16) . .
C51 C55 C56 107.0(14) . .
C55 C56 H79 109.5 . .
C55 C56 H80 109.5 . .
H79 C56 H80 109.5 . .
C55 C56 H81 109.5 . .
H79 C56 H81 109.5 . .
H80 C56 H81 109.5 . .
C55 C57 H82 109.5 . .
C55 C57 H83 109.5 . .
H82 C57 H83 109.5 . .
C55 C57 H84 109.5 . .
H82 C57 H84 109.5 . .
H83 C57 H84 109.5 . .
C55 C58 H85 109.5 . .
C55 C58 H86 109.5 . .
H85 C58 H86 109.5 . .
C55 C58 H87 109.5 . .
H85 C58 H87 109.5 . .
H86 C58 H87 109.5 . .
C53 C59 C60 114.5(12) . .
C53 C59 C62 108.7(11) . .
C60 C59 C62 104.1(14) . .
C53 C59 C61 115.5(14) . .
C60 C59 C61 105.8(12) . .
C62 C59 C61 107.3(13) . .
C59 C60 H88 109.5 . .
C59 C60 H89 109.5 . .
H88 C60 H89 109.5 . .
C59 C60 H90 109.5 . .
H88 C60 H90 109.5 . .
H89 C60 H90 109.5 . .
C59 C61 H91 109.5 . .
C59 C61 H92 109.5 . .
H91 C61 H92 109.5 . .
C59 C61 H93 109.5 . .
H91 C61 H93 109.5 . .
H92 C61 H93 109.5 . .
C59 C62 H94 109.5 . .
C59 C62 H95 109.5 . .
H94 C62 H95 109.5 . .
C59 C62 H96 109.5 . .
H94 C62 H96 109.5 . .
H95 C62 H96 109.5 . .
C27 C26 C31 120.0 . .
C27 C26 C11 122.9(4) . .
C31 C26 C11 117.1(4) . .
C26 C27 C28 120.0 . .
C26 C27 H25 120.0 . .
C28 C27 H25 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 C32 118.3(8) . .
C27 C28 C32 119.9(7) . .
C28 C29 C30 120.0 . .
C28 C29 H26 120.0 . .
C30 C29 H26 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C36 119.1(7) . .
C29 C30 C36 120.9(7) . .
C30 C31 C26 120.0 . .
C30 C31 H27 120.0 . .
C26 C31 H27 120.0 . .
C33 C32 C35 106.7(19) . .
C33 C32 C28 99.6(15) . .
C35 C32 C28 108.9(12) . .
C33 C32 C34 115(2) . .
C35 C32 C34 108.4(14) . .
C28 C32 C34 117.1(16) . .
C32 C33 H101 109.5 . .
C32 C33 H102 109.5 . .
H101 C33 H102 109.5 . .
C32 C33 H103 109.5 . .
H101 C33 H103 109.5 . .
H102 C33 H103 109.5 . .
C32 C34 H104 109.5 . .
C32 C34 H105 109.5 . .
H104 C34 H105 109.5 . .
C32 C34 H106 109.5 . .
H104 C34 H106 109.5 . .
H105 C34 H106 109.5 . .
C32 C35 H107 109.5 . .
C32 C35 H108 109.5 . .
H107 C35 H108 109.5 . .
C32 C35 H109 109.5 . .
H107 C35 H109 109.5 . .
H108 C35 H109 109.5 . .
C38 C36 C37 91.9(18) . .
C38 C36 C39 104.3(17) . .
C37 C36 C39 114.1(13) . .
C38 C36 C30 111.6(17) . .
C37 C36 C30 115.3(12) . .
C39 C36 C30 116.3(11) . .
C36 C37 H37 109.5 . .
C36 C37 H38 109.5 . .
H37 C37 H38 109.5 . .
C36 C37 H39 109.5 . .
H37 C37 H39 109.5 . .
H38 C37 H39 109.5 . .
C36 C38 H40 109.5 . .
C36 C38 H41 109.5 . .
H40 C38 H41 109.5 . .
C36 C38 H42 109.5 . .
H40 C38 H42 109.5 . .
H41 C38 H42 109.5 . .
C36 C39 H43 109.5 . .
C36 C39 H44 109.5 . .
H43 C39 H44 109.5 . .
C36 C39 H45 109.5 . .
H43 C39 H45 109.5 . .
H44 C39 H45 109.5 . .
C64 C63 C65 104.7(16) . .
C64 C63 C66 109.9(17) . .
C65 C63 C66 102.1(16) . .
C63 C64 H110 109.5 . .
C63 C64 H111 109.5 . .
H110 C64 H111 109.5 . .
C63 C64 H112 109.5 . .
H110 C64 H112 109.5 . .
H111 C64 H112 109.5 . .
C63 C65 H113 109.5 . .
C63 C65 H114 109.5 . .
H113 C65 H114 109.5 . .
C63 C65 H115 109.5 . .
H113 C65 H115 109.5 . .
H114 C65 H115 109.5 . .
C63 C66 H116 109.5 . .
C63 C66 H117 109.5 . .
H116 C66 H117 109.5 . .
C63 C66 H118 109.5 . .
H116 C66 H118 109.5 . .
H117 C66 H118 109.5 . .
N3 C40 C41 123.0(4) . .
N3 C40 C8 116.0(4) . .
C41 C40 C8 120.6(5) . .
C40 C41 C42 117.8(6) . .
C40 C41 H46 121.1 . .
C42 C41 H46 121.1 . .
C43 C42 C41 121.3(6) . .
C43 C42 H47 119.3 . .
C41 C42 H47 119.3 . .
C42 C43 C44 118.6(5) . .
C42 C43 H48 120.7 . .
C44 C43 H48 120.7 . .
N3 C44 C43 121.6(6) . .
N3 C44 H49 119.2 . .
C43 C44 H49 119.2 . .
C46 C45 C10 171.9(6) . .
C45 C46 Si1 176.0(6) . .
Si1 C47 H56 109.5 . .
Si1 C47 H57 109.5 . .
H56 C47 H57 109.5 . .
Si1 C47 H58 109.5 . .
H56 C47 H58 109.5 . .
H57 C47 H58 109.5 . .
Si1 C48 H53 109.5 . .
Si1 C48 H54 109.5 . .
H53 C48 H54 109.5 . .
Si1 C48 H55 109.5 . .
H53 C48 H55 109.5 . .
H54 C48 H55 109.5 . .
N2 Ni1 N2 89.0(3) 11_655 .
N2 Ni1 N1 91.04(19) 11_655 11_655
N2 Ni1 N1 179.71(15) . 11_655
N2 Ni1 N1 179.71(15) 11_655 .
N2 Ni1 N1 91.04(19) . .
N1 Ni1 N1 88.9(3) 11_655 .
C48 Si1 C48 111.5(5) . 11_655
C48 Si1 C46 107.9(2) . .
C48 Si1 C46 107.9(2) 11_655 .
C48 Si1 C47 90.5(6) . .
C48 Si1 C47 129.3(6) 11_655 .
C46 Si1 C47 107.4(4) . .
C48 Si1 C47 129.3(6) . 11_655
C48 Si1 C47 90.5(6) 11_655 11_655
C46 Si1 C47 107.4(4) . 11_655
C47 Si1 C47 44.3(11) . 11_655
C4 N1 C1 105.4(4) . .
C4 N1 Ni1 127.0(3) . .
C1 N1 Ni1 127.4(4) . .
C9 N2 C6 105.0(4) . .
C9 N2 Ni1 128.8(4) . .
C6 N2 Ni1 126.2(3) . .
C40 N3 C44 117.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.380(6) .
C1 N1 1.383(5) .
C1 C2 1.432(8) .
C2 C3 1.336(8) .
C2 H1 0.9500 .
C3 C4 1.440(6) .
C3 H2 0.9500 .
C4 N1 1.368(7) .
C4 C5 1.391(7) .
C5 C12 1.390(8) .
C5 C6 1.396(7) .
C5 C49 1.703(11) .
C6 N2 1.373(7) .
C6 C7 1.439(6) .
C7 C8 1.343(7) .
C7 H3 0.9500 .
C8 C9 1.450(7) .
C8 C40 1.485(5) .
C9 N2 1.372(5) .
C9 C10 1.394(5) .
C10 C9 1.394(5) 11_655
C10 C45 1.443(7) .
C11 C1 1.380(6) 11_655
C11 C26 1.497(6) 11_655
C11 C26 1.497(6) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C13 C14 1.3900 .
C13 H59 0.9500 .
C14 C15 1.3900 .
C14 C18 1.596(13) .
C15 C16 1.3900 .
C15 H60 0.9500 .
C16 C17 1.3900 .
C16 C22 1.517(13) .
C17 H61 0.9500 .
C18 C21 1.35(2) .
C18 C19 1.537(16) .
C18 C20 1.589(13) .
C19 H97 0.9800 .
C19 H98 0.9800 .
C19 H99 0.9800 .
C20 H62 0.9800 .
C20 H63 0.9800 .
C20 H64 0.9800 .
C21 H65 0.9800 .
C21 H66 0.9800 .
C21 H67 0.9800 .
C22 C23 1.511(16) .
C22 C24 1.572(13) .
C22 C25 1.588(18) .
C23 H68 0.9800 .
C23 H69 0.9800 .
C23 H70 0.9800 .
C24 H71 0.9800 .
C24 H72 0.9800 .
C24 H73 0.9800 .
C25 H74 0.9800 .
C25 H75 0.9800 .
C25 H76 0.9800 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C50 H100 0.9500 .
C51 C52 1.3900 .
C51 C55 1.548(19) .
C52 C53 1.3900 .
C52 H77 0.9500 .
C53 C54 1.3900 .
C53 C59 1.50(2) .
C54 H78 0.9500 .
C55 C58 1.48(2) .
C55 C57 1.50(2) .
C55 C56 1.61(2) .
C56 H79 0.9800 .
C56 H80 0.9800 .
C56 H81 0.9800 .
C57 H82 0.9800 .
C57 H83 0.9800 .
C57 H84 0.9800 .
C58 H85 0.9800 .
C58 H86 0.9800 .
C58 H87 0.9800 .
C59 C60 1.53(2) .
C59 C62 1.57(2) .
C59 C61 1.58(2) .
C60 H88 0.9800 .
C60 H89 0.9800 .
C60 H90 0.9800 .
C61 H91 0.9800 .
C61 H92 0.9800 .
C61 H93 0.9800 .
C62 H94 0.9800 .
C62 H95 0.9800 .
C62 H96 0.9800 .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H25 0.9500 .
C28 C29 1.3900 .
C28 C32 1.530(14) .
C29 C30 1.3900 .
C29 H26 0.9500 .
C30 C31 1.3900 .
C30 C36 1.543(16) .
C31 H27 0.9500 .
C32 C33 1.49(2) .
C32 C35 1.526(19) .
C32 C34 1.54(3) .
C33 H101 0.9800 .
C33 H102 0.9800 .
C33 H103 0.9800 .
C34 H104 0.9800 .
C34 H105 0.9800 .
C34 H106 0.9800 .
C35 H107 0.9800 .
C35 H108 0.9800 .
C35 H109 0.9800 .
C36 C38 1.32(2) .
C36 C37 1.444(18) .
C36 C39 1.469(18) .
C37 H37 0.9800 .
C37 H38 0.9800 .
C37 H39 0.9800 .
C38 H40 0.9800 .
C38 H41 0.9800 .
C38 H42 0.9800 .
C39 H43 0.9800 .
C39 H44 0.9800 .
C39 H45 0.9800 .
C63 C64 1.533(18) .
C63 C65 1.548(16) .
C63 C66 1.561(17) .
C64 H110 0.9800 .
C64 H111 0.9800 .
C64 H112 0.9800 .
C65 H113 0.9800 .
C65 H114 0.9800 .
C65 H115 0.9800 .
C66 H116 0.9800 .
C66 H117 0.9800 .
C66 H118 0.9800 .
C40 N3 1.344(7) .
C40 C41 1.372(7) .
C41 C42 1.374(7) .
C41 H46 0.9500 .
C42 C43 1.349(10) .
C42 H47 0.9500 .
C43 C44 1.385(9) .
C43 H48 0.9500 .
C44 N3 1.365(6) .
C44 H49 0.9500 .
C45 C46 1.197(8) .
C46 Si1 1.850(6) .
C47 Si1 1.936(13) .
C47 H56 0.9800 .
C47 H57 0.9800 .
C47 H58 0.9800 .
C48 Si1 1.808(9) .
C48 H53 0.9800 .
C48 H54 0.9800 .
C48 H55 0.9800 .
Ni1 N2 1.921(4) 11_655
Ni1 N2 1.921(4) .
Ni1 N1 1.921(4) 11_655
Ni1 N1 1.921(4) .
Si1 C48 1.808(9) 11_655
Si1 C47 1.936(13) 11_655
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
C11 C1 C2 C3 172.6(5) . .
N1 C1 C2 C3 -1.8(5) . .
C1 C2 C3 C4 2.5(5) . .
C2 C3 C4 N1 -2.5(5) . .
C2 C3 C4 C5 168.9(4) . .
N1 C4 C5 C12 173.9(5) . .
C3 C4 C5 C12 3.9(7) . .
N1 C4 C5 C6 8.0(7) . .
C3 C4 C5 C6 -161.9(4) . .
N1 C4 C5 C49 -170.5(6) . .
C3 C4 C5 C49 19.6(7) . .
C12 C5 C6 N2 -172.2(5) . .
C4 C5 C6 N2 -6.4(7) . .
C49 C5 C6 N2 172.1(5) . .
C12 C5 C6 C7 0.6(7) . .
C4 C5 C6 C7 166.4(4) . .
C49 C5 C6 C7 -15.1(7) . .
N2 C6 C7 C8 3.6(5) . .
C5 C6 C7 C8 -170.3(4) . .
C6 C7 C8 C9 -2.8(4) . .
C6 C7 C8 C40 -174.0(4) . .
C7 C8 C9 N2 1.2(4) . .
C40 C8 C9 N2 171.4(4) . .
C7 C8 C9 C10 -176.6(4) . .
C40 C8 C9 C10 -6.4(7) . .
N2 C9 C10 C9 -20.1(8) . 11_655
C8 C9 C10 C9 157.4(3) . 11_655
N2 C9 C10 C45 156.4(4) . .
C8 C9 C10 C45 -26.1(7) . .
N1 C1 C11 C1 7.0(8) . 11_655
C2 C1 C11 C1 -166.6(3) . 11_655
N1 C1 C11 C26 -176.8(4) . 11_655
C2 C1 C11 C26 9.7(7) . 11_655
N1 C1 C11 C26 -176.6(4) . .
C2 C1 C11 C26 9.8(7) . .
C4 C5 C12 C13 -102.0(5) . .
C6 C5 C12 C13 64.0(6) . .
C49 C5 C12 C13 163(3) . .
C4 C5 C12 C17 77.8(5) . .
C6 C5 C12 C17 -116.2(5) . .
C49 C5 C12 C17 -17(3) . .
C17 C12 C13 C14 0.0 . .
C5 C12 C13 C14 179.8(5) . .
C12 C13 C14 C15 0.0 . .
C12 C13 C14 C18 -177.1(7) . .
C13 C14 C15 C16 0.0 . .
C18 C14 C15 C16 177.0(7) . .
C14 C15 C16 C17 0.0 . .
C14 C15 C16 C22 179.4(7) . .
C15 C16 C17 C12 0.0 . .
C22 C16 C17 C12 -179.4(6) . .
C13 C12 C17 C16 0.0 . .
C5 C12 C17 C16 -179.8(5) . .
C15 C14 C18 C21 -2.3(13) . .
C13 C14 C18 C21 174.8(10) . .
C15 C14 C18 C19 -122.0(8) . .
C13 C14 C18 C19 55.0(9) . .
C15 C14 C18 C20 119.9(7) . .
C13 C14 C18 C20 -63.1(10) . .
C17 C16 C22 C23 -41.7(11) . .
C15 C16 C22 C23 138.9(9) . .
C17 C16 C22 C24 78.6(10) . .
C15 C16 C22 C24 -100.8(9) . .
C17 C16 C22 C25 -164.7(6) . .
C15 C16 C22 C25 15.8(9) . .
C12 C5 C49 C50 -16(2) . .
C4 C5 C49 C50 -109.5(8) . .
C6 C5 C49 C50 72.0(9) . .
C12 C5 C49 C54 163(3) . .
C4 C5 C49 C54 69.9(8) . .
C6 C5 C49 C54 -108.6(7) . .
C54 C49 C50 C51 0.0 . .
C5 C49 C50 C51 179.3(10) . .
C49 C50 C51 C52 0.0 . .
C49 C50 C51 C55 -179.7(12) . .
C50 C51 C52 C53 0.0 . .
C55 C51 C52 C53 179.7(12) . .
C51 C52 C53 C54 0.0 . .
C51 C52 C53 C59 -179.4(11) . .
C52 C53 C54 C49 0.0 . .
C59 C53 C54 C49 179.4(11) . .
C50 C49 C54 C53 0.0 . .
C5 C49 C54 C53 -179.4(10) . .
C52 C51 C55 C58 -167.9(18) . .
C50 C51 C55 C58 12(2) . .
C52 C51 C55 C57 61.9(18) . .
C50 C51 C55 C57 -118.4(14) . .
C52 C51 C55 C56 -50.9(16) . .
C50 C51 C55 C56 128.8(15) . .
C52 C53 C59 C60 147.2(10) . .
C54 C53 C59 C60 -32.1(15) . .
C52 C53 C59 C62 -96.8(13) . .
C54 C53 C59 C62 83.8(13) . .
C52 C53 C59 C61 23.9(14) . .
C54 C53 C59 C61 -155.5(10) . .
C1 C11 C26 C27 122.1(6) 11_655 .
C1 C11 C26 C27 -54.2(7) . .
C26 C11 C26 C27 124.0(5) 11_655 .
C1 C11 C26 C31 -60.0(7) 11_655 .
C1 C11 C26 C31 123.6(5) . .
C26 C11 C26 C31 -58.2(5) 11_655 .
C31 C26 C27 C28 0.0 . .
C11 C26 C27 C28 177.8(8) . .
C26 C27 C28 C29 0.0 . .
C26 C27 C28 C32 164.3(12) . .
C27 C28 C29 C30 0.0 . .
C32 C28 C29 C30 -164.6(12) . .
C28 C29 C30 C31 0.0 . .
C28 C29 C30 C36 179.1(10) . .
C29 C30 C31 C26 0.0 . .
C36 C30 C31 C26 -179.1(10) . .
C27 C26 C31 C30 0.0 . .
C11 C26 C31 C30 -177.9(7) . .
C29 C28 C32 C33 -135.8(13) . .
C27 C28 C32 C33 59.6(19) . .
C29 C28 C32 C35 -24.3(19) . .
C27 C28 C32 C35 171.0(12) . .
C29 C28 C32 C34 99.0(17) . .
C27 C28 C32 C34 -65.6(19) . .
C31 C30 C36 C38 70.3(18) . .
C29 C30 C36 C38 -108.8(16) . .
C31 C30 C36 C37 -32.8(18) . .
C29 C30 C36 C37 148.1(14) . .
C31 C30 C36 C39 -170.2(10) . .
C29 C30 C36 C39 10.7(16) . .
C7 C8 C40 N3 -50.3(6) . .
C9 C8 C40 N3 140.9(5) . .
C7 C8 C40 C41 122.6(6) . .
C9 C8 C40 C41 -46.2(7) . .
N3 C40 C41 C42 1.6(9) . .
C8 C40 C41 C42 -170.8(5) . .
C40 C41 C42 C43 -1.8(10) . .
C41 C42 C43 C44 1.1(12) . .
C42 C43 C44 N3 -0.2(11) . .
C9 C10 C45 C46 88.3(4) 11_655 .
C9 C10 C45 C46 -88.3(4) . .
C10 C45 C46 Si1 180.000(10) . .
C45 C46 Si1 C48 60.3(3) . .
C45 C46 Si1 C48 -60.3(3) . 11_655
C45 C46 Si1 C47 156.7(6) . .
C45 C46 Si1 C47 -156.7(6) . 11_655
C5 C4 N1 C1 -169.6(4) . .
C3 C4 N1 C1 1.3(4) . .
C5 C4 N1 Ni1 5.4(6) . .
C3 C4 N1 Ni1 176.4(3) . .
C11 C1 N1 C4 -174.1(4) . .
C2 C1 N1 C4 0.2(4) . .
C11 C1 N1 Ni1 10.8(6) . .
C2 C1 N1 Ni1 -174.8(3) . .
N2 Ni1 N1 C4 -108(45) 11_655 .
N2 Ni1 N1 C4 -14.4(3) . .
N1 Ni1 N1 C4 165.9(3) 11_655 .
N2 Ni1 N1 C1 66(42) 11_655 .
N2 Ni1 N1 C1 159.6(3) . .
N1 Ni1 N1 C1 -20.1(4) 11_655 .
C10 C9 N2 C6 178.8(4) . .
C8 C9 N2 C6 1.0(4) . .
C10 C9 N2 Ni1 -1.8(6) . .
C8 C9 N2 Ni1 -179.7(3) . .
C5 C6 N2 C9 170.8(4) . .
C7 C6 N2 C9 -2.7(4) . .
C5 C6 N2 Ni1 -8.6(6) . .
C7 C6 N2 Ni1 177.9(2) . .
N2 Ni1 N2 C9 16.2(4) 11_655 .
N1 Ni1 N2 C9 -77(46) 11_655 .
N1 Ni1 N2 C9 -163.5(3) . .
N2 Ni1 N2 C6 -164.5(3) 11_655 .
N1 Ni1 N2 C6 102(41) 11_655 .
N1 Ni1 N2 C6 15.8(3) . .
C41 C40 N3 C44 -0.8(8) . .
C8 C40 N3 C44 172.0(5) . .
C43 C44 N3 C40 0.0(9) . .
