#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311053.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_4311053
loop_
_publ_author_name
'Min Zhao'
'Chang Zhong'
'Charlotte Stern'
'Anthony G. M. Barrett'
'Brian M. Hoffman'
_publ_section_title
;
 Synthesis and Properties of Dimetallic M1[Pz]-M2[Schiff Base] Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3377
_journal_page_last               3385
_journal_paper_doi               10.1021/ic035402x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C65.5 H70 N10 Ni1.07 O2.75'
_chemical_formula_weight         1104.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.000(4)
_cell_angle_beta                 96.000(4)
_cell_angle_gamma                95.000(4)
_cell_formula_units_Z            2
_cell_length_a                   10.427(2)
_cell_length_b                   14.848(3)
_cell_length_c                   21.418(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3178.0(12)
_computing_cell_refinement       'Bruker SAINT-1000 Diffractometer Control'
_computing_data_collection       'Bruker SMART-1000 Diffractometer Control'
_computing_data_reduction        'Bruker SAINT-1000 Diffractometer Control'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       'Bruker SMART-1000 CCD'
_diffrn_measurement_method       ω\
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05542
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29187
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.669768
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            opaque
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1169.92
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.919
_refine_ls_goodness_of_fit_ref   3.900
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     669
_refine_ls_number_reflns         16753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.093
_refine_ls_shift/su_max          0.0500
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.2130
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                16753
_reflns_number_total             14681
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ic035402xsi20040325_015332.cif
_cod_data_source_block           '_s16k'
_cod_original_cell_volume        3178.1(12)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C65.50 H70 N10 O2.75 Ni1.07 '
_cod_database_code               4311053
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ni(1) 0.58511(6) 0.32352(4) 0.71751(3) 0.0300(2) 1.000 . Uani d ?
Ni(2) 0.6041(7) 0.0294(5) 0.4222(3) 0.026(3) 0.070(2) S Uiso d ?
O(1) 0.5157(3) 0.4331(2) 0.75135(12) 0.0358(9) 1.000 . Uani d ?
O(2) 0.6570(3) 0.3405(2) 0.80202(12) 0.0344(9) 1.000 . Uani d ?
O(3) 0.1374(10) 0.5024(7) 0.2396(5) 0.021(2) 0.250 S Uiso d ?
O(4) 0.2072(9) 0.4525(7) 0.2356(4) 0.083(3) 0.500 S Uiso d ?
N(1) 0.6100(3) -0.0513(2) 0.3408(2) 0.0277(10) 1.000 . Uani d ?
N(2) 0.4975(3) 0.1071(2) 0.3813(2) 0.0282(10) 1.000 . Uani d ?
N(3) 0.5980(3) 0.1126(2) 0.5067(2) 0.0269(10) 1.000 . Uani d ?
N(4) 0.7143(3) -0.0450(2) 0.4641(2) 0.0323(11) 1.000 . Uani d ?
N(5) 0.4782(3) 0.0168(2) 0.2681(2) 0.0349(11) 1.000 . Uani d ?
N(6) 0.4643(3) 0.2241(2) 0.4772(2) 0.0258(10) 1.000 . Uani d ?
N(7) 0.7305(3) 0.0403(2) 0.5771(2) 0.0289(10) 1.000 . Uani d ?
N(8) 0.7441(3) -0.1656(2) 0.3675(2) 0.0319(11) 1.000 . Uani d ?
N(9) 0.5112(3) 0.3118(2) 0.6322(2) 0.0244(10) 1.000 . Uani d ?
N(10) 0.6591(3) 0.2125(2) 0.6855(2) 0.0247(10) 1.000 . Uani d ?
C(1) 0.6687(4) -0.1302(3) 0.3254(2) 0.0316(13) 1.000 . Uani d ?
C(2) 0.5787(4) -0.1262(3) 0.2272(2) 0.0333(13) 1.000 . Uani d ?
C(3) 0.6488(4) -0.1770(3) 0.2552(2) 0.035(1) 1.000 . Uani d ?
C(4) 0.5526(4) -0.0479(3) 0.2811(2) 0.035(1) 1.000 . Uani d ?
C(5) 0.4550(4) 0.0887(3) 0.3159(2) 0.0318(13) 1.000 . Uani d ?
C(6) 0.3727(4) 0.1594(3) 0.3058(2) 0.0290(12) 1.000 . Uani d ?
C(7) 0.3058(4) 0.3069(3) 0.3843(2) 0.0337(13) 1.000 . Uani d ?
C(8) 0.4493(4) 0.1869(3) 0.4137(2) 0.0274(12) 1.000 . Uani d ?
C(9) 0.5315(4) 0.1906(3) 0.5205(2) 0.0237(11) 1.000 . Uani d ?
C(10) 0.5493(4) 0.2329(3) 0.5901(2) 0.0223(11) 1.000 . Uani d ?
C(11) 0.6254(4) 0.1817(3) 0.6182(2) 0.0268(12) 1.000 . Uani d ?
C(12) 0.6556(4) 0.1057(3) 0.5659(2) 0.0256(12) 1.000 . Uani d ?
C(13) 0.7589(4) -0.0285(3) 0.5289(2) 0.0269(12) 1.000 . Uani d ?
C(14) 0.8407(4) -0.0992(3) 0.5384(2) 0.0254(12) 1.000 . Uani d ?
C(15) 0.8428(4) -0.1577(3) 0.4782(2) 0.0272(12) 1.000 . Uani d ?
C(16) 0.7650(4) -0.1253(3) 0.4313(2) 0.0308(13) 1.000 . Uani d ?
C(17) 0.7107(5) -0.2657(3) 0.2265(2) 0.041(1) 1.000 . Uani d ?
C(18) 0.8506(5) -0.2493(3) 0.2168(2) 0.051(2) 1.000 . Uani d ?
C(19) 0.9068(5) -0.3376(4) 0.1898(3) 0.082(2) 1.000 . Uani d ?
C(20) 0.5319(4) -0.1363(3) 0.1576(2) 0.043(2) 1.000 . Uani d ?
C(21) 0.6138(5) -0.0741(4) 0.1263(2) 0.063(2) 1.000 . Uani d ?
C(22) 0.5671(6) -0.0848(5) 0.0543(3) 0.090(3) 1.000 . Uani d ?
C(23) 0.3112(4) 0.1611(3) 0.2414(2) 0.039(1) 1.000 . Uani d ?
C(24) 0.3917(6) 0.2171(4) 0.2061(2) 0.067(2) 1.000 . Uani d ?
C(25) 0.3271(6) 0.2156(4) 0.1393(3) 0.079(2) 1.000 . Uani d ?
C(26) 0.3721(4) 0.2182(3) 0.3650(2) 0.0309(13) 1.000 . Uani d ?
C(27) 0.3974(4) 0.3976(3) 0.4010(2) 0.040(1) 1.000 . Uani d ?
C(28) 0.3209(5) 0.4830(3) 0.4215(2) 0.053(2) 1.000 . Uani d ?
C(29) 0.9012(4) -0.1015(3) 0.6029(2) 0.0301(12) 1.000 . Uani d ?
C(30) 1.0269(5) -0.0354(3) 0.6300(2) 0.046(2) 1.000 . Uani d ?
C(31) 1.0828(5) -0.0374(3) 0.6982(2) 0.048(2) 1.000 . Uani d ?
C(32) 0.9074(4) -0.2443(3) 0.4590(2) 0.0338(13) 1.000 . Uani d ?
C(33) 1.0329(5) -0.2288(3) 0.4319(3) 0.050(2) 1.000 . Uani d ?
C(34) 1.0902(5) -0.3226(3) 0.4044(3) 0.063(2) 1.000 . Uani d ?
C(35) 0.4276(4) 0.3638(3) 0.6129(2) 0.0273(12) 1.000 . Uani d ?
C(36) 0.3866(4) 0.4431(3) 0.6536(2) 0.0245(12) 1.000 . Uani d ?
C(37) 0.3004(4) 0.4944(3) 0.6266(2) 0.0311(13) 1.000 . Uani d ?
C(38) 0.2567(4) 0.5735(3) 0.6627(2) 0.0312(13) 1.000 . Uani d ?
C(39) 0.3057(5) 0.6019(3) 0.7304(2) 0.045(2) 1.000 . Uani d ?
C(40) 0.3883(5) 0.5543(3) 0.7580(2) 0.043(1) 1.000 . Uani d ?
C(41) 0.4313(4) 0.4724(3) 0.7208(2) 0.0270(12) 1.000 . Uani d ?
C(42) 0.7286(4) 0.2842(3) 0.8256(2) 0.0297(13) 1.000 . Uani d ?
C(43) 0.7691(4) 0.3095(3) 0.8937(2) 0.041(1) 1.000 . Uani d ?
C(44) 0.8378(5) 0.2540(3) 0.9222(2) 0.042(1) 1.000 . Uani d ?
C(45) 0.8769(4) 0.1676(3) 0.8859(2) 0.0335(13) 1.000 . Uani d ?
C(46) 0.8384(4) 0.1434(3) 0.8198(2) 0.0311(13) 1.000 . Uani d ?
C(47) 0.7654(4) 0.1997(3) 0.7883(2) 0.0278(12) 1.000 . Uani d ?
C(48) 0.7292(4) 0.1694(3) 0.7206(2) 0.0282(12) 1.000 . Uani d ?
C(49) 0.1662(4) 0.6345(3) 0.6328(2) 0.039(1) 1.000 . Uani d ?
C(50) 0.2466(6) 0.7224(4) 0.6300(4) 0.123(3) 1.000 . Uani d ?
C(51) 0.0993(8) 0.5806(5) 0.5641(3) 0.134(3) 1.000 . Uani d ?
C(52) 0.0604(6) 0.6609(5) 0.6737(3) 0.091(3) 1.000 . Uani d ?
C(53) 0.9477(4) 0.1076(3) 0.9216(2) 0.037(1) 1.000 . Uani d ?
C(54) 0.9953(4) 0.0244(3) 0.8752(2) 0.042(2) 1.000 . Uani d ?
C(55) 1.0710(5) 0.1674(4) 0.9657(2) 0.065(2) 1.000 . Uani d ?
C(56) 0.8532(5) 0.0707(4) 0.9630(2) 0.059(2) 1.000 . Uani d ?
C(57) 0.243(2) 0.4418(12) 0.2152(9) 0.018(4) 0.250 S Uiso d ?
C(58) 0.2195(10) 0.4665(7) 0.1770(5) 0.052(3) 0.500 S Uiso d ?
C(59) 0.8077 0.3318 0.1000 0.136(3) 1.000 . Uiso c ?
C(60) 0.9270 0.3048 0.1271 0.120(3) 1.000 . Uiso c ?
C(61) 0.9078 0.2243 0.1492 0.116(3) 1.000 . Uiso c ?
C(62) 0.7883 0.1673 0.1406 0.130(3) 1.000 . Uiso c ?
C(63) 0.6860 0.1984 0.1124 0.137(3) 1.000 . Uiso c ?
C(64) 0.6894 0.2715 0.0938 0.111(3) 1.000 . Uiso c ?
C(65) 0.7992(12) 0.4132(8) 0.0763(6) 0.226(5) 1.000 . Uiso d ?
C(66) 0.4985(7) 0.5431(5) 1.0627(3) 0.021(2) 0.500 S Uiso d ?
C(67) 0.4150(9) 0.4597(6) 1.0335(4) 0.041(2) 0.500 S Uiso d ?
C(68) 0.339(1) 0.4254(10) 1.0546(7) 0.016(3) 0.250 S Uiso d ?
C(69) 0.5746(8) 0.5805(6) 1.0368(4) 0.034(2) 0.500 S Uiso d ?
H(1) 0.6675 0.0071 0.4453 0.027 1.000 . Uiso c ?
H(2) 0.5625 0.0827 0.4050 0.027 1.000 . Uiso c ?
H(3) 0.2420 0.3060 0.3484 0.041 1.000 . Uiso c ?
H(4) 0.2631 0.3046 0.4210 0.041 1.000 . Uiso c ?
H(5) 0.7054 -0.3041 0.2553 0.050 1.000 . Uiso c ?
H(6) 0.6603 -0.2966 0.1855 0.050 1.000 . Uiso c ?
H(7) 0.8543 -0.2100 0.1869 0.065 1.000 . Uiso c ?
H(8) 0.8994 -0.2155 0.2572 0.065 1.000 . Uiso c ?
H(9) 0.9240 -0.3677 0.2225 0.100 1.000 . Uiso c ?
H(10) 0.8462 -0.3776 0.1545 0.100 1.000 . Uiso c ?
H(11) 0.9848 -0.3228 0.1730 0.100 1.000 . Uiso c ?
H(12) 0.5322 -0.2006 0.1332 0.048 1.000 . Uiso c ?
H(13) 0.4443 -0.1219 0.1529 0.048 1.000 . Uiso c ?
H(14) 0.6093 -0.0113 0.1494 0.072 1.000 . Uiso c ?
H(15) 0.7000 -0.0887 0.1318 0.072 1.000 . Uiso c ?
H(16) 0.4791 -0.1122 0.0443 0.106 1.000 . Uiso c ?
H(17) 0.5803 -0.0287 0.0450 0.106 1.000 . Uiso c ?
H(18) 0.6183 -0.1299 0.0293 0.106 1.000 . Uiso c ?
H(19) 0.2939 0.0991 0.2146 0.051 1.000 . Uiso c ?
H(20) 0.2320 0.1877 0.2469 0.051 1.000 . Uiso c ?
H(21) 0.4065 0.2827 0.2327 0.077 1.000 . Uiso c ?
H(22) 0.4729 0.1952 0.2028 0.077 1.000 . Uiso c ?
H(23) 0.2360 0.2154 0.1389 0.094 1.000 . Uiso c ?
H(24) 0.3599 0.2720 0.1280 0.094 1.000 . Uiso c ?
H(25) 0.3459 0.1631 0.1083 0.094 1.000 . Uiso c ?
H(26) 0.4619 0.3987 0.4359 0.051 1.000 . Uiso c ?
H(27) 0.4364 0.4022 0.3639 0.051 1.000 . Uiso c ?
H(28) 0.3135 0.4948 0.4667 0.064 1.000 . Uiso c ?
H(29) 0.3677 0.5369 0.4144 0.064 1.000 . Uiso c ?
H(30) 0.2378 0.4705 0.3967 0.064 1.000 . Uiso c ?
H(31) 0.8431 -0.0852 0.6334 0.038 1.000 . Uiso c ?
H(32) 0.9224 -0.1633 0.6004 0.038 1.000 . Uiso c ?
H(33) 1.0910 -0.0536 0.6019 0.052 1.000 . Uiso c ?
H(34) 1.0111 0.0267 0.6305 0.052 1.000 . Uiso c ?
H(35) 1.0123 -0.0361 0.7237 0.056 1.000 . Uiso c ?
H(36) 1.1221 -0.0919 0.6964 0.056 1.000 . Uiso c ?
H(37) 1.1431 0.0171 0.7175 0.056 1.000 . Uiso c ?
H(38) 0.9264 -0.2675 0.4959 0.039 1.000 . Uiso c ?
H(39) 0.8505 -0.2913 0.4260 0.039 1.000 . Uiso c ?
H(40) 1.0187 -0.1993 0.3982 0.056 1.000 . Uiso c ?
H(41) 1.0964 -0.1908 0.4660 0.056 1.000 . Uiso c ?
H(42) 1.1048 -0.3521 0.4371 0.073 1.000 . Uiso c ?
H(43) 1.0269 -0.3606 0.3693 0.073 1.000 . Uiso c ?
H(44) 1.1670 -0.3082 0.3876 0.073 1.000 . Uiso c ?
H(45) 0.3933 0.3463 0.5671 0.032 1.000 . Uiso c ?
H(46) 0.2677 0.4738 0.5806 0.037 1.000 . Uiso c ?
H(47) 0.2742 0.6559 0.7564 0.050 1.000 . Uiso c ?
H(48) 0.4181 0.5760 0.8036 0.050 1.000 . Uiso c ?
H(49) 0.7435 0.3649 0.9198 0.050 1.000 . Uiso c ?
H(50) 0.8633 0.2733 0.9682 0.052 1.000 . Uiso c ?
H(51) 0.8628 0.0869 0.7940 0.038 1.000 . Uiso c ?
H(52) 0.7598 0.1131 0.6970 0.033 1.000 . Uiso c ?
H(53) 0.2839 0.7575 0.6736 0.142 1.000 . Uiso c ?
H(54) 0.3174 0.7046 0.6060 0.142 1.000 . Uiso c ?
H(55) 0.1964 0.7584 0.6103 0.142 1.000 . Uiso c ?
H(56) 0.0405 0.5321 0.5693 0.150 1.000 . Uiso c ?
H(57) 0.0594 0.6228 0.5464 0.150 1.000 . Uiso c ?
H(58) 0.1660 0.5557 0.5410 0.150 1.000 . Uiso c ?
H(59) 0.0886 0.6562 0.7172 0.105 1.000 . Uiso c ?
H(60) 0.0497 0.7249 0.6768 0.105 1.000 . Uiso c ?
H(61) -0.0156 0.6217 0.6558 0.105 1.000 . Uiso c ?
H(62) 1.0185 -0.0202 0.8986 0.052 1.000 . Uiso c ?
H(63) 0.9276 -0.0048 0.8407 0.052 1.000 . Uiso c ?
H(64) 1.0688 0.0457 0.8585 0.052 1.000 . Uiso c ?
H(65) 1.0668 0.1658 1.0099 0.071 1.000 . Uiso c ?
H(66) 1.1451 0.1444 0.9514 0.071 1.000 . Uiso c ?
H(67) 1.0695 0.2313 0.9640 0.071 1.000 . Uiso c ?
H(68) 0.8961 0.0889 1.0082 0.068 1.000 . Uiso c ?
H(69) 0.7774 0.0994 0.9612 0.068 1.000 . Uiso c ?
H(70) 0.8378 0.0057 0.9486 0.068 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 131 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 140 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 5 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 20 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ni 0 2 0.285 1.113
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 NI1 O2 83.8(2) . . . ?
O1 NI1 N9 93.9(3) . . . ?
O1 NI1 N10 178.3(3) . . . ?
O2 NI1 N9 177.5(3) . . . ?
O2 NI1 N10 94.4(3) . . . ?
N9 NI1 N10 87.8(3) . . . ?
N1 NI2 N2 90.1(6) . . . ?
N1 NI2 N3 179.8(9) . . . ?
N1 NI2 N4 90.7(6) . . . ?
N1 NI2 H1 97.5 . . . no
N1 NI2 H2 96.4 . . . no
N2 NI2 N3 90.1(6) . . . ?
N2 NI2 N4 178.4(9) . . . ?
N2 NI2 H1 165.6 . . . no
N2 NI2 H2 11.9 . . . no
N3 NI2 N4 89.1(6) . . . ?
N3 NI2 H1 82.3 . . . no
N3 NI2 H2 83.8 . . . no
N4 NI2 H1 12.8 . . . no
N4 NI2 H2 166.4 . . . no
H1 NI2 H2 153.6 . . . no
NI1 O1 C41 127.3(5) . . . ?
NI1 O2 C42 127.4(5) . . . ?
O4 O3 C57 17.7(18) . . . ?
O4 O3 C58 53.4(14) . . . ?
C57 O3 C58 35.9(13) . . . ?
O3 O4 C57 129.4(49) . . . ?
O3 O4 C58 86.4(19) . . . ?
C57 O4 C58 43.7(37) . . . ?
NI2 N1 C1 129.1(7) . . . ?
NI2 N1 C4 128.9(7) . . . ?
C1 N1 C4 102.1(7) . . . ?
NI2 N2 C5 125.5(7) . . . ?
NI2 N2 C8 125.7(7) . . . ?
NI2 N2 H2 13.3 . . . no
C5 N2 C8 108.8(7) . . . ?
C5 N2 H2 132.1 . . . no
C8 N2 H2 118.1 . . . no
NI2 N3 C9 126.9(7) . . . ?
NI2 N3 C12 127.1(6) . . . ?
C9 N3 C12 105.9(6) . . . ?
NI2 N4 C13 127.9(7) . . . ?
NI2 N4 C16 125.1(7) . . . ?
NI2 N4 H1 10.8 . . . no
C13 N4 C16 106.9(7) . . . ?
C13 N4 H1 121.5 . . . no
C16 N4 H1 130.2 . . . no
C4 N5 C5 120.8(7) . . . ?
C8 N6 C9 124.6(7) . . . ?
C12 N7 C13 122.1(7) . . . ?
C1 N8 C16 122.1(7) . . . ?
NI1 N9 C10 109.7(5) . . . ?
NI1 N9 C35 126.9(5) . . . ?
C10 N9 C35 123.2(7) . . . ?
NI1 N10 C11 109.0(5) . . . ?
NI1 N10 C48 126.0(5) . . . ?
C11 N10 C48 124.9(7) . . . ?
N1 C1 N8 126.7(8) . . . ?
N1 C1 C3 113.1(7) . . . ?
N8 C1 C3 120.2(7) . . . ?
C3 C2 C4 105.3(7) . . . ?
C3 C2 C20 131.3(9) . . . ?
C4 C2 C20 123.4(8) . . . ?
C1 C3 C2 106.7(8) . . . ?
C1 C3 C17 122.0(8) . . . ?
C2 C3 C17 131.2(9) . . . ?
N1 C4 N5 127.3(7) . . . ?
N1 C4 C2 112.9(7) . . . ?
N5 C4 C2 119.9(8) . . . ?
N2 C5 N5 127.5(7) . . . ?
N2 C5 C6 108.6(7) . . . ?
N5 C5 C6 123.9(7) . . . ?
C5 C6 C23 123.2(7) . . . ?
C5 C6 C26 106.0(7) . . . ?
C23 C6 C26 130.8(7) . . . ?
C26 C7 C27 114.3(7) . . . ?
C26 C7 H3 107.4 . . . no
C26 C7 H4 108.2 . . . no
C27 C7 H3 108.9 . . . no
C27 C7 H4 108.9 . . . no
H3 C7 H4 109.0 . . . no
N2 C8 N6 126.5(7) . . . ?
N2 C8 C26 106.8(7) . . . ?
N6 C8 C26 126.6(7) . . . ?
N3 C9 N6 126.1(7) . . . ?
N3 C9 C10 109.7(6) . . . ?
N6 C9 C10 124.2(7) . . . ?
N9 C10 C9 136.2(7) . . . ?
N9 C10 C11 116.2(7) . . . ?
C9 C10 C11 107.6(7) . . . ?
N10 C11 C10 117.2(7) . . . ?
N10 C11 C12 135.9(7) . . . ?
C10 C11 C12 106.9(7) . . . ?
N3 C12 N7 127.6(7) . . . ?
N3 C12 C11 109.9(6) . . . ?
N7 C12 C11 122.5(7) . . . ?
N4 C13 N7 126.1(7) . . . ?
N4 C13 C14 109.8(7) . . . ?
N7 C13 C14 124.1(7) . . . ?
C13 C14 C15 106.3(7) . . . ?
C13 C14 C29 122.8(7) . . . ?
C15 C14 C29 130.9(7) . . . ?
C14 C15 C16 108.5(7) . . . ?
C14 C15 C32 129.7(7) . . . ?
C16 C15 C32 121.7(8) . . . ?
N4 C16 N8 126.2(7) . . . ?
N4 C16 C15 108.4(7) . . . ?
N8 C16 C15 125.3(7) . . . ?
C3 C17 C18 115.3(7) . . . ?
C3 C17 H5 107.5 . . . no
C3 C17 H6 107.0 . . . no
C18 C17 H5 108.0 . . . no
C18 C17 H6 109.0 . . . no
H5 C17 H6 109.9 . . . no
C17 C18 C19 113.3(8) . . . ?
C17 C18 H7 107.0 . . . no
C17 C18 H8 108.6 . . . no
C19 C18 H7 109.6 . . . no
C19 C18 H8 110.0 . . . no
H7 C18 H8 108.1 . . . no
C18 C19 H9 109.7 . . . no
C18 C19 H10 109.0 . . . no
C18 C19 H11 109.1 . . . no
H9 C19 H10 110.3 . . . no
H9 C19 H11 110.5 . . . no
H10 C19 H11 108.3 . . . no
C2 C20 C21 114.3(8) . . . ?
C2 C20 H12 108.9 . . . no
C2 C20 H13 109.9 . . . no
C21 C20 H12 107.7 . . . no
C21 C20 H13 107.9 . . . no
H12 C20 H13 107.8 . . . no
C20 C21 C22 114.6(9) . . . ?
C20 C21 H14 106.7 . . . no
C20 C21 H15 106.8 . . . no
C22 C21 H14 107.8 . . . no
C22 C21 H15 110.6 . . . no
H14 C21 H15 110.3 . . . no
C21 C22 H16 109.2 . . . no
C21 C22 H17 110.4 . . . no
C21 C22 H18 106.4 . . . no
H16 C22 H17 113.2 . . . no
H16 C22 H18 107.0 . . . no
H17 C22 H18 110.4 . . . no
C6 C23 C24 115.3(8) . . . ?
C6 C23 H19 108.6 . . . no
C6 C23 H20 107.7 . . . no
C24 C23 H19 107.1 . . . no
C24 C23 H20 108.1 . . . no
H19 C23 H20 110.1 . . . no
C23 C24 C25 114.0(9) . . . ?
C23 C24 H21 107.7 . . . no
C23 C24 H22 109.9 . . . no
C25 C24 H21 107.7 . . . no
C25 C24 H22 109.5 . . . no
H21 C24 H22 107.8 . . . no
C24 C25 H23 110.5 . . . no
C24 C25 H24 109.7 . . . no
C24 C25 H25 109.8 . . . no
H23 C25 H24 107.4 . . . no
H23 C25 H25 110.8 . . . no
H24 C25 H25 108.6 . . . no
C6 C26 C7 129.6(7) . . . ?
C6 C26 C8 109.8(7) . . . ?
C7 C26 C8 120.7(7) . . . ?
C7 C27 C28 110.1(7) . . . ?
C7 C27 H26 109.6 . . . no
C7 C27 H27 109.5 . . . no
C28 C27 H26 108.9 . . . no
C28 C27 H27 108.4 . . . no
H26 C27 H27 110.4 . . . no
C27 C28 H28 109.1 . . . no
C27 C28 H29 109.0 . . . no
C27 C28 H30 109.9 . . . no
H28 C28 H29 108.9 . . . no
H28 C28 H30 110.3 . . . no
H29 C28 H30 109.6 . . . no
C14 C29 C30 115.5(7) . . . ?
C14 C29 H31 109.7 . . . no
C14 C29 H32 108.7 . . . no
C30 C29 H31 106.5 . . . no
C30 C29 H32 106.3 . . . no
H31 C29 H32 110.0 . . . no
C29 C30 C31 113.5(7) . . . ?
C29 C30 H33 108.7 . . . no
C29 C30 H34 108.9 . . . no
C31 C30 H33 107.5 . . . no
C31 C30 H34 109.5 . . . no
H33 C30 H34 108.7 . . . no
C30 C31 H35 107.8 . . . no
C30 C31 H36 110.3 . . . no
C30 C31 H37 109.3 . . . no
H35 C31 H36 109.9 . . . no
H35 C31 H37 108.4 . . . no
H36 C31 H37 111.1 . . . no
C15 C32 C33 113.4(7) . . . ?
C15 C32 H38 109.5 . . . no
C15 C32 H39 109.7 . . . no
C33 C32 H38 107.9 . . . no
C33 C32 H39 107.3 . . . no
H38 C32 H39 108.9 . . . no
C32 C33 C34 112.5(7) . . . ?
C32 C33 H40 109.7 . . . no
C32 C33 H41 109.0 . . . no
C34 C33 H40 108.7 . . . no
C34 C33 H41 106.7 . . . no
H40 C33 H41 110.2 . . . no
C33 C34 H42 109.4 . . . no
C33 C34 H43 106.8 . . . no
C33 C34 H44 108.1 . . . no
H42 C34 H43 111.0 . . . no
H42 C34 H44 112.4 . . . no
H43 C34 H44 109.1 . . . no
N9 C35 C36 124.9(7) . . . ?
N9 C35 H45 117.1 . . . no
C36 C35 H45 117.9 . . . no
C35 C36 C37 119.4(7) . . . ?
C35 C36 C41 121.2(7) . . . ?
C37 C36 C41 119.3(7) . . . ?
C36 C37 C38 123.3(8) . . . ?
C36 C37 H46 119.7 . . . no
C38 C37 H46 117.0 . . . no
C37 C38 C39 115.8(7) . . . ?
C37 C38 C49 123.9(7) . . . ?
C39 C38 C49 120.2(7) . . . ?
C38 C39 C40 122.6(8) . . . ?
C38 C39 H47 116.7 . . . no
C40 C39 H47 120.7 . . . no
C39 C40 C41 121.3(8) . . . ?
C39 C40 H48 119.4 . . . no
C41 C40 H48 119.3 . . . no
O1 C41 C36 125.3(7) . . . ?
O1 C41 C40 116.9(7) . . . ?
C36 C41 C40 117.7(7) . . . ?
O2 C42 C43 117.6(7) . . . ?
O2 C42 C47 125.2(7) . . . ?
C43 C42 C47 117.2(7) . . . ?
C42 C43 C44 121.4(8) . . . ?
C42 C43 H49 118.6 . . . no
C44 C43 H49 119.8 . . . no
C43 C44 C45 122.9(8) . . . ?
C43 C44 H50 119.0 . . . no
C45 C44 H50 118.1 . . . no
C44 C45 C46 115.7(7) . . . ?
C44 C45 C53 119.5(7) . . . ?
C46 C45 C53 124.7(8) . . . ?
C45 C46 C47 122.9(7) . . . ?
C45 C46 H51 118.2 . . . no
C47 C46 H51 118.8 . . . no
C42 C47 C46 119.9(7) . . . ?
C42 C47 C48 120.9(7) . . . ?
C46 C47 C48 119.2(7) . . . ?
N10 C48 C47 125.9(7) . . . ?
N10 C48 H52 116.1 . . . no
C47 C48 H52 118.0 . . . no
C38 C49 C50 108.8(8) . . . ?
C38 C49 C51 111.4(7) . . . ?
C38 C49 C52 110.8(7) . . . ?
C50 C49 C51 109.8(11) . . . ?
C50 C49 C52 109.1(9) . . . ?
C51 C49 C52 106.9(10) . . . ?
C49 C50 H53 109.1 . . . no
C49 C50 H54 108.4 . . . no
C49 C50 H55 110.8 . . . no
H53 C50 H54 107.3 . . . no
H53 C50 H55 110.6 . . . no
H54 C50 H55 110.5 . . . no
C49 C51 H56 106.5 . . . no
C49 C51 H57 107.4 . . . no
C49 C51 H58 105.9 . . . no
H56 C51 H57 113.2 . . . no
H56 C51 H58 110.6 . . . no
H57 C51 H58 112.8 . . . no
C49 C52 H59 108.2 . . . no
C49 C52 H60 108.3 . . . no
C49 C52 H61 110.2 . . . no
H59 C52 H60 107.9 . . . no
H59 C52 H61 110.6 . . . no
H60 C52 H61 111.6 . . . no
C45 C53 C54 112.5(7) . . . ?
C45 C53 C55 109.5(7) . . . ?
C45 C53 C56 108.0(7) . . . ?
C54 C53 C55 106.5(7) . . . ?
C54 C53 C56 109.4(7) . . . ?
C55 C53 C56 110.9(7) . . . ?
C53 C54 H62 109.4 . . . no
C53 C54 H63 109.2 . . . no
C53 C54 H64 109.6 . . . no
H62 C54 H63 109.2 . . . no
H62 C54 H64 109.3 . . . no
H63 C54 H64 110.1 . . . no
C53 C55 H65 109.0 . . . no
C53 C55 H66 110.1 . . . no
C53 C55 H67 108.0 . . . no
H65 C55 H66 110.9 . . . no
H65 C55 H67 107.9 . . . no
H66 C55 H67 110.8 . . . no
C53 C56 H68 107.3 . . . no
C53 C56 H69 109.3 . . . no
C53 C56 H70 109.4 . . . no
H68 C56 H69 108.7 . . . no
H68 C56 H70 108.9 . . . no
H69 C56 H70 113.1 . . . no
O3 C57 O4 32.9(34) . . . ?
O3 C57 C58 79.3(24) . . . ?
O4 C57 C58 111.6(52) . . . ?
O3 C58 O4 40.2(10) . . . ?
O3 C58 C57 64.7(23) . . . ?
O4 C58 C57 24.7(22) . . . ?
C60 C59 C64 118.22(2) . . . ?
C60 C59 C65 125.0(10) . . . ?
C64 C59 C65 116.8(10) . . . ?
C59 C60 C61 113.507(9) . . . ?
C60 C61 C62 124.958(8) . . . ?
C61 C62 C63 115.22(2) . . . ?
C62 C63 C64 125.769(8) . . . ?
C59 C64 C63 122.022(9) . . . ?
C67 C66 C69 126.0(16) . . . ?
C66 C67 C68 128.3(22) . . . ?
C66 C67 C69 113.6(15) . . . ?
C68 C67 C69 117.8(22) . . . ?
C66 C69 C67 120.3(16) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NI1 O1 1.847(5) . . ?
NI1 O2 1.826(5) . . ?
NI1 N9 1.861(6) . . ?
NI1 N10 1.882(6) . . ?
NI2 N1 1.85(2) . . ?
NI2 N2 1.97(2) . . ?
NI2 N3 1.92(2) . . ?
NI2 N4 1.96(2) . . ?
NI2 H1 0.92 . . no
NI2 H2 1.06 . . no
O1 C41 1.306(8) . . ?
O2 C42 1.325(9) . . ?
O3 O4 1.08(2) . . ?
O3 C57 1.53(4) . . ?
O3 C58 1.67(3) . . ?
O4 C57 0.60(4) . . ?
O4 C58 1.34(2) . . ?
N1 C1 1.353(9) . . ?
N1 C4 1.366(10) . . ?
N2 C5 1.369(9) . . ?
N2 C8 1.377(9) . . ?
N2 H2 0.96 . . no
N3 C9 1.385(9) . . ?
N3 C12 1.376(9) . . ?
N4 C13 1.365(9) . . ?
N4 C16 1.399(9) . . ?
N4 H1 1.09 . . no
N5 C4 1.352(10) . . ?
N5 C5 1.335(10) . . ?
N6 C8 1.315(9) . . ?
N6 C9 1.326(9) . . ?
N7 C12 1.351(9) . . ?
N7 C13 1.332(9) . . ?
N8 C1 1.368(10) . . ?
N8 C16 1.326(9) . . ?
N9 C10 1.401(9) . . ?
N9 C35 1.317(9) . . ?
N10 C11 1.389(9) . . ?
N10 C48 1.311(9) . . ?
C1 C3 1.467(11) . . ?
C2 C3 1.303(11) . . ?
C2 C4 1.480(11) . . ?
C2 C20 1.483(11) . . ?
C3 C17 1.533(11) . . ?
C5 C6 1.457(10) . . ?
C6 C23 1.464(11) . . ?
C6 C26 1.342(10) . . ?
C7 C26 1.526(10) . . ?
C7 C27 1.516(11) . . ?
C7 H3 0.96 . . no
C7 H4 0.95 . . no
C8 C26 1.444(10) . . ?
C9 C10 1.444(10) . . ?
C10 C11 1.345(10) . . ?
C11 C12 1.454(10) . . ?
C13 C14 1.450(10) . . ?
C14 C15 1.359(10) . . ?
C14 C29 1.464(10) . . ?
C15 C16 1.429(10) . . ?
C15 C32 1.489(10) . . ?
C17 C18 1.501(12) . . ?
C17 H5 0.94 . . no
C17 H6 0.95 . . no
C18 C19 1.490(12) . . ?
C18 H7 0.97 . . no
C18 H8 0.94 . . no
C19 H9 0.93 . . no
C19 H10 0.96 . . no
C19 H11 0.95 . . no
C20 C21 1.527(13) . . ?
C20 H12 0.96 . . no
C20 H13 0.96 . . no
C21 C22 1.527(13) . . ?
C21 H14 0.95 . . no
C21 H15 0.94 . . no
C22 H16 0.95 . . no
C22 H17 0.91 . . no
C22 H18 0.98 . . no
C23 C24 1.516(13) . . ?
C23 H19 0.94 . . no
C23 H20 0.95 . . no
C24 C25 1.507(13) . . ?
C24 H21 0.98 . . no
C24 H22 0.94 . . no
C25 H23 0.95 . . no
C25 H24 0.97 . . no
C25 H25 0.94 . . no
C27 C28 1.552(11) . . ?
C27 H26 0.94 . . no
C27 H27 0.95 . . no
C28 H28 0.95 . . no
C28 H29 0.95 . . no
C28 H30 0.94 . . no
C29 C30 1.524(12) . . ?
C29 H31 0.94 . . no
C29 H32 0.95 . . no
C30 C31 1.520(12) . . ?
C30 H33 0.96 . . no
C30 H34 0.95 . . no
C31 H35 0.96 . . no
C31 H36 0.93 . . no
C31 H37 0.95 . . no
C32 C33 1.510(12) . . ?
C32 H38 0.95 . . no
C32 H39 0.96 . . no
C33 C34 1.564(12) . . ?
C33 H40 0.94 . . no
C33 H41 0.95 . . no
C34 H42 0.92 . . no
C34 H43 0.96 . . no
C34 H44 0.94 . . no
C35 C36 1.404(10) . . ?
C35 H45 0.96 . . no
C36 C37 1.399(10) . . ?
C36 C41 1.405(10) . . ?
C37 C38 1.374(10) . . ?
C37 H46 0.97 . . no
C38 C39 1.423(11) . . ?
C38 C49 1.561(10) . . ?
C39 C40 1.343(10) . . ?
C39 H47 0.96 . . no
C40 C41 1.411(10) . . ?
C40 H48 0.95 . . no
C42 C43 1.414(10) . . ?
C42 C47 1.413(10) . . ?
C43 C44 1.355(10) . . ?
C43 H49 0.95 . . no
C44 C45 1.437(10) . . ?
C44 H50 0.95 . . no
C45 C46 1.370(10) . . ?
C45 C53 1.507(10) . . ?
C46 C47 1.424(10) . . ?
C46 H51 0.95 . . no
C47 C48 1.401(10) . . ?
C48 H52 0.96 . . no
C49 C50 1.505(13) . . ?
C49 C51 1.536(13) . . ?
C49 C52 1.499(13) . . ?
C50 H53 0.96 . . no
C50 H54 0.96 . . no
C50 H55 0.93 . . no
C51 H56 0.94 . . no
C51 H57 0.92 . . no
C51 H58 0.94 . . no
C52 H59 0.97 . . no
C52 H60 0.95 . . no
C52 H61 0.92 . . no
C53 C54 1.531(11) . . ?
C53 C55 1.557(13) . . ?
C53 C56 1.549(12) . . ?
C54 H62 0.96 . . no
C54 H63 0.95 . . no
C54 H64 0.94 . . no
C55 H65 0.96 . . no
C55 H66 0.92 . . no
C55 H67 0.96 . . no
C56 H68 0.98 . . no
C56 H69 0.93 . . no
C56 H70 0.93 . . no
C57 C58 1.00(3) . . ?
C59 C60 1.4466(3) . . ?
C59 C64 1.4289(3) . . ?
C59 C65 1.43(2) . . ?
C60 C61 1.4006(3) . . ?
C61 C62 1.4060(3) . . ?
C62 C63 1.3429(2) . . ?
C63 C64 1.2470(2) . . ?
C66 C67 1.40(2) . . ?
C66 C69 1.19(2) . . ?
C67 C68 1.10(3) . . ?
C67 C69 1.49(2) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 H5 2.8244 . 2_656 no
O1 C57 2.89(4) . 2_666 no
O1 C58 3.06(2) . 2_666 no
O1 O4 3.16(2) . 2_666 no
O1 C17 3.428(11) . 2_656 no
O2 C58 2.94(2) . 2_666 no
O2 O3 3.38(2) . 2_666 no
O2 C57 3.43(3) . 2_666 no
O2 O4 3.58(2) . 2_666 no
O2 C66 3.60(2) . 2_667 no
N1 H37 3.0359 . 2_756 no
N1 C11 3.319(10) . 2_656 no
N1 N10 3.413(9) . 2_656 no
N2 N7 3.428(9) . 2_656 no
N2 C50 3.58(1) . 2_666 no
N3 N4 3.486(9) . 2_656 no
N4 C9 3.298(10) . 2_656 no
N4 C10 3.593(10) . 2_656 no
N5 C48 3.428(10) . 2_656 no
N6 C14 3.467(10) . 2_656 no
N6 C13 3.517(10) . 2_656 no
N6 C15 3.562(10) . 2_656 no
N8 N9 3.278(9) . 2_656 no
N8 C10 3.417(10) . 2_656 no
N8 C35 3.447(10) . 2_656 no
N9 H29 2.9245 . 2_666 no
N9 C1 3.510(10) . 2_656 no
N10 H44 3.0075 . 2_756 no
N10 C4 3.407(10) . 2_656 no
N10 C1 3.482(10) . 2_656 no
N10 C2 3.597(10) . 2_656 no
C1 H37 2.8452 . 2_756 no
C1 C11 3.505(12) . 2_656 no
C1 C10 3.527(11) . 2_656 no
C1 C31 3.593(12) . 2_756 no
C2 C48 3.566(12) . 2_656 no
C3 H37 2.9578 . 2_756 no
C4 C48 3.294(12) . 2_656 no
C6 H31 2.9807 . 2_656 no
C8 H54 2.9232 . 2_666 no
C8 C14 3.538(11) . 2_656 no
C8 C13 3.591(11) . 2_656 no
C9 C16 3.494(11) . 2_656 no
C9 C13 3.568(11) . 2_656 no
C10 H44 3.0052 . 2_756 no
C10 C16 3.438(11) . 2_656 no
C11 H44 2.7673 . 2_756 no
C12 H41 2.9961 . 2_756 no
C12 C33 3.566(13) . 2_756 no
C20 C42 3.443(13) . 2_656 no
C20 C47 3.554(13) . 2_656 no
C25 C57 3.57(3) . . no
C26 H31 2.8589 . 2_656 no
C26 C29 3.424(12) . 2_656 no
C27 C37 3.578(12) . 2_666 no
C28 C35 3.576(12) . 2_666 no
C35 H29 2.6841 . 2_666 no
C35 H39 2.9473 . 2_656 no
C36 H27 2.9389 . 2_666 no
C37 H27 2.9777 . 2_666 no
C40 H21 3.0298 . 2_666 no
C41 H5 2.9503 . 2_656 no
C41 C57 3.51(3) . 2_666 no
C42 H11 2.9835 . 2_756 no
C42 H13 3.0383 . 2_656 no
C46 H11 3.0572 . 2_756 no
C47 H13 2.9291 . 2_656 no
C47 H11 2.9467 . 2_756 no
C51 H56 3.0449 . 2_566 no
C51 C51 3.47(3) . 2_566 no
C58 C68 2.97(3) . 1_554 no
C58 C60 3.58(2) . 1_455 no
C59 H50 2.8701 . 1_554 no
C61 H59 2.9463 . 2_666 no
C63 H47 3.0334 . 2_666 no
C65 H50 2.8668 . 1_554 no
C66 H49 2.9871 . 2_667 no
H3 H61 2.6809 . 2_566 no
H4 H32 2.6301 . 2_656 no
H15 H64 2.4077 . 2_756 no
H15 H66 2.5632 . 2_756 no
H16 H69 2.6875 . 2_656 no
H18 H66 2.4912 . 2_756 no
H19 H63 2.5786 . 2_656 no
H30 H61 2.5614 . 2_566 no
H36 H60 2.6671 . 1_645 no
H38 H57 2.5947 . 1_645 no
H39 H45 2.6265 . 2_656 no
H42 H57 2.5504 . 1_645 no
H62 H68 2.5782 . 2_757 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
NI1 O1 C41 C36 . . . . -6.9(12) no
NI1 O1 C41 C40 . . . . 177.4(6) no
NI1 O2 C42 C43 . . . . -177.1(6) no
NI1 O2 C42 C47 . . . . 1.5(12) no
NI1 N9 C10 C9 . . . . -175.8(8) no
NI1 N9 C10 C11 . . . . 1.6(8) no
NI1 N9 C35 C36 . . . . 5.2(12) no
NI1 N10 C11 C10 . . . . -0.9(9) no
NI1 N10 C11 C12 . . . . 176.4(8) no
NI1 N10 C48 C47 . . . . -2.1(12) no
NI2 N1 C1 N8 . . . . -3.8(14) no
NI2 N1 C1 C3 . . . . 178.4(8) no
NI2 N1 C4 N5 . . . . 0.7(14) no
NI2 N1 C4 C2 . . . . -179.2(8) no
NI2 N2 C5 N5 . . . . -0.9(13) no
NI2 N2 C5 C6 . . . . 176.6(7) no
NI2 N2 C8 N6 . . . . -1.0(13) no
NI2 N2 C8 C26 . . . . -177.3(7) no
NI2 N3 C9 N6 . . . . -3.2(13) no
NI2 N3 C9 C10 . . . . 178.6(8) no
NI2 N3 C12 N7 . . . . 1.5(13) no
NI2 N3 C12 C11 . . . . -178.9(8) no
NI2 N4 C13 N7 . . . . 3.4(13) no
NI2 N4 C13 C14 . . . . -178.2(8) no
NI2 N4 C16 N8 . . . . -2.2(13) no
NI2 N4 C16 C15 . . . . 178.4(7) no
O1 NI1 O2 C42 . . . . 177.0(7) no
O1 NI1 N9 C10 . . . . 178.0(5) no
O1 NI1 N9 C35 . . . . -6.9(7) no
O1 NI1 N10 C11 . . . . -167.5(91) no
O1 NI1 N10 C48 . . . . 13.7(97) no
O1 C41 C36 C35 . . . . 2.5(13) no
O1 C41 C36 C37 . . . . -177.0(8) no
O1 C41 C40 C39 . . . . 177.3(9) no
O2 NI1 O1 C41 . . . . -173.2(7) no
O2 NI1 N9 C10 . . . . 155.6(64) no
O2 NI1 N9 C35 . . . . -29.2(70) no
O2 NI1 N10 C11 . . . . -177.6(5) no
O2 NI1 N10 C48 . . . . 3.6(7) no
O2 C42 C43 C44 . . . . 177.2(9) no
O2 C42 C47 C46 . . . . -177.6(8) no
O2 C42 C47 C48 . . . . 1.4(13) no
O3 O4 C57 C58 . . . . -11.9(87) no
O3 O4 C58 C57 . . . . 170.8(68) no
O3 C57 O4 C58 . . . . 11.9(87) no
O3 C57 C58 O4 . . . . -6.6(48) no
O3 C58 O4 C57 . . . . -170.8(68) no
O3 C58 C57 O4 . . . . 6.6(48) no
O4 O3 C57 C58 . . . . 168.7(82) no
O4 O3 C58 C57 . . . . -4.2(31) no
O4 C57 O3 C58 . . . . -168.7(82) no
O4 C58 O3 C57 . . . . 4.2(31) no
N1 NI2 N2 C5 . . . . 1.8(10) no
N1 NI2 N2 C8 . . . . 179.2(7) no
N1 NI2 N3 C9 . . . . -150.6432 no
N1 NI2 N3 C12 . . . . 27.3677 no
N1 NI2 N4 C13 . . . . 178.8(7) no
N1 NI2 N4 C16 . . . . 0.7(10) no
N1 C1 N8 C16 . . . . 2.1(13) no
N1 C1 C3 C2 . . . . 0.6(10) no
N1 C1 C3 C17 . . . . 177.8(8) no
N1 C4 N5 C5 . . . . 1.1(13) no
N1 C4 C2 C3 . . . . 1.5(10) no
N1 C4 C2 C20 . . . . -177.4(8) no
N2 NI2 N1 C1 . . . . -179.4(7) no
N2 NI2 N1 C4 . . . . -1.8(11) no
N2 NI2 N3 C9 . . . . 2.5(10) no
N2 NI2 N3 C12 . . . . -179.5(7) no
N2 NI2 N4 C13 . . . . 59(30) no
N2 NI2 N4 C16 . . . . -119(30) no
N2 C5 N5 C4 . . . . -0.9(13) no
N2 C5 C6 C23 . . . . 179.7(8) no
N2 C5 C6 C26 . . . . 1.6(9) no
N2 C8 N6 C9 . . . . 1.2(13) no
N2 C8 C26 C6 . . . . 0.6(9) no
N2 C8 C26 C7 . . . . -178.9(7) no
N3 NI2 N1 C1 . . . . -26.2216 no
N3 NI2 N1 C4 . . . . 151.4138 no
N3 NI2 N2 C5 . . . . -178.1(7) no
N3 NI2 N2 C8 . . . . -0.7(10) no
N3 NI2 N4 C13 . . . . -1.3(10) no
N3 NI2 N4 C16 . . . . -179.4(7) no
N3 C9 N6 C8 . . . . 0.9(13) no
N3 C9 C10 N9 . . . . 177.7(8) no
N3 C9 C10 C11 . . . . 0.1(9) no
N3 C12 N7 C13 . . . . 0.4(13) no
N3 C12 C11 N10 . . . . -176.9(8) no
N3 C12 C11 C10 . . . . 0.6(9) no
N4 NI2 N1 C1 . . . . 2.0(11) no
N4 NI2 N1 C4 . . . . 179.7(7) no
N4 NI2 N2 C5 . . . . 121(30) no
N4 NI2 N2 C8 . . . . -61(30) no
N4 NI2 N3 C9 . . . . -178.9(7) no
N4 NI2 N3 C12 . . . . -0.9(10) no
N4 C13 N7 C12 . . . . -2.9(13) no
N4 C13 C14 C15 . . . . -0.3(9) no
N4 C13 C14 C29 . . . . -178.8(7) no
N4 C16 N8 C1 . . . . 1.0(13) no
N4 C16 C15 C14 . . . . -0.1(9) no
N4 C16 C15 C32 . . . . 178.0(7) no
N5 C4 N1 C1 . . . . 178.8(8) no
N5 C4 C2 C3 . . . . -178.4(8) no
N5 C4 C2 C20 . . . . 2.7(13) no
N5 C5 N2 C8 . . . . -178.7(8) no
N5 C5 C6 C23 . . . . -2.8(13) no
N5 C5 C6 C26 . . . . 179.1(8) no
N6 C8 N2 C5 . . . . 176.8(8) no
N6 C8 C26 C6 . . . . -175.7(8) no
N6 C8 C26 C7 . . . . 4.8(13) no
N6 C9 N3 C12 . . . . 178.5(7) no
N6 C9 C10 N9 . . . . -0.6(14) no
N6 C9 C10 C11 . . . . -178.1(7) no
N7 C12 N3 C9 . . . . 179.8(8) no
N7 C12 C11 N10 . . . . 2.7(14) no
N7 C12 C11 C10 . . . . -179.7(7) no
N7 C13 N4 C16 . . . . -178.2(8) no
N7 C13 C14 C15 . . . . 178.2(8) no
N7 C13 C14 C29 . . . . -0.3(12) no
N8 C1 N1 C4 . . . . 178.1(8) no
N8 C1 C3 C2 . . . . -177.3(8) no
N8 C1 C3 C17 . . . . -0.2(12) no
N8 C16 N4 C13 . . . . 179.3(8) no
N8 C16 C15 C14 . . . . -179.5(8) no
N8 C16 C15 C32 . . . . -1.5(13) no
N9 NI1 O1 C41 . . . . 7.7(7) no
N9 NI1 O2 C42 . . . . -160.6(64) no
N9 NI1 N10 C11 . . . . 1.5(5) no
N9 NI1 N10 C48 . . . . -177.3(7) no
N9 C10 C11 N10 . . . . -0.5(10) no
N9 C10 C11 C12 . . . . -178.5(6) no
N9 C35 C36 C37 . . . . 177.9(8) no
N9 C35 C36 C41 . . . . -1.6(13) no
N10 NI1 O1 C41 . . . . 176.7(90) no
N10 NI1 O2 C42 . . . . -3.3(7) no
N10 NI1 N9 C10 . . . . -1.7(5) no
N10 NI1 N9 C35 . . . . 173.5(7) no
N10 C11 C10 C9 . . . . 177.7(7) no
N10 C48 C47 C42 . . . . -1.0(13) no
N10 C48 C47 C46 . . . . 178.0(8) no
C1 N1 C4 C2 . . . . -1.1(9) no
C1 N8 C16 C15 . . . . -179.7(8) no
C1 C3 C2 C4 . . . . -1.2(9) no
C1 C3 C2 C20 . . . . 177.6(9) no
C1 C3 C17 C18 . . . . -80.7(10) no
C2 C3 C17 C18 . . . . 95.7(12) no
C2 C4 N5 C5 . . . . -179.0(8) no
C2 C20 C21 C22 . . . . 179.4(9) no
C3 C1 N1 C4 . . . . 0.3(9) no
C3 C1 N8 C16 . . . . 179.7(8) no
C3 C2 C20 C21 . . . . -99.0(12) no
C3 C17 C18 C19 . . . . 179.1(9) no
C4 N5 C5 C6 . . . . -178.0(8) no
C4 C2 C3 C17 . . . . -178.0(9) no
C4 C2 C20 C21 . . . . 79.6(11) no
C5 N2 C8 C26 . . . . 0.4(9) no
C5 C6 C23 C24 . . . . -89.5(10) no
C5 C6 C26 C7 . . . . 178.1(8) no
C5 C6 C26 C8 . . . . -1.3(9) no
C6 C5 N2 C8 . . . . -1.2(9) no
C6 C23 C24 C25 . . . . 178.7(9) no
C6 C26 C7 C27 . . . . -104.7(10) no
C7 C26 C6 C23 . . . . 0.2(16) no
C8 N6 C9 C10 . . . . 178.9(7) no
C8 C26 C6 C23 . . . . -179.2(9) no
C8 C26 C7 C27 . . . . 74.6(10) no
C9 N3 C12 C11 . . . . -0.6(8) no
C9 N6 C8 C26 . . . . 176.8(8) no
C9 C10 N9 C35 . . . . 8.8(13) no
C9 C10 C11 C12 . . . . -0.4(8) no
C10 N9 C35 C36 . . . . 179.7(7) no
C10 C9 N3 C12 . . . . 0.3(8) no
C10 C11 N10 C48 . . . . 177.9(8) no
C11 N10 C48 C47 . . . . 179.3(8) no
C11 C10 N9 C35 . . . . -173.7(7) no
C11 C12 N7 C13 . . . . -179.2(7) no
C12 N7 C13 C14 . . . . 178.8(7) no
C12 C11 N10 C48 . . . . -4.8(14) no
C13 N4 C16 C15 . . . . -0.1(9) no
C13 C14 C15 C16 . . . . 0.2(9) no
C13 C14 C15 C32 . . . . -177.6(8) no
C13 C14 C29 C30 . . . . -81.8(10) no
C14 C13 N4 C16 . . . . 0.2(9) no
C14 C15 C32 C33 . . . . -101.6(10) no
C14 C29 C30 C31 . . . . 177.6(7) no
C15 C14 C29 C30 . . . . 100.1(10) no
C15 C32 C33 C34 . . . . -173.2(8) no
C16 C15 C14 C29 . . . . 178.6(8) no
C16 C15 C32 C33 . . . . 80.8(10) no
C17 C3 C2 C20 . . . . 0.8(17) no
C24 C23 C6 C26 . . . . 88.1(12) no
C26 C7 C27 C28 . . . . -178.5(7) no
C29 C14 C15 C32 . . . . 0.7(15) no
C35 C36 C37 C38 . . . . -179.1(8) no
C35 C36 C41 C40 . . . . 178.2(8) no
C36 C37 C38 C39 . . . . 0.6(13) no
C36 C37 C38 C49 . . . . 176.7(8) no
C36 C41 C40 C39 . . . . 1.2(14) no
C37 C36 C41 C40 . . . . -1.3(12) no
C37 C38 C39 C40 . . . . -0.7(14) no
C37 C38 C49 C50 . . . . -103.7(11) no
C37 C38 C49 C51 . . . . 17.5(14) no
C37 C38 C49 C52 . . . . 136.4(10) no
C38 C37 C36 C41 . . . . 0.4(13) no
C38 C39 C40 C41 . . . . -0.2(16) no
C39 C38 C49 C50 . . . . 72.3(12) no
C39 C38 C49 C51 . . . . -166.5(10) no
C39 C38 C49 C52 . . . . -47.6(12) no
C40 C39 C38 C49 . . . . -177.0(9) no
C42 C43 C44 C45 . . . . 1.5(15) no
C42 C47 C46 C45 . . . . -0.5(13) no
C43 C42 C47 C46 . . . . 1.0(12) no
C43 C42 C47 C48 . . . . 179.9(8) no
C43 C44 C45 C46 . . . . -0.9(14) no
C43 C44 C45 C53 . . . . -177.1(9) no
C44 C43 C42 C47 . . . . -1.4(14) no
C44 C45 C46 C47 . . . . 0.5(13) no
C44 C45 C53 C54 . . . . -173.5(8) no
C44 C45 C53 C55 . . . . -55.3(11) no
C44 C45 C53 C56 . . . . 65.6(11) no
C45 C46 C47 C48 . . . . -179.5(8) no
C46 C45 C53 C54 . . . . 10.7(13) no
C46 C45 C53 C55 . . . . 128.9(9) no
C46 C45 C53 C56 . . . . -110.2(10) no
C47 C46 C45 C53 . . . . 176.4(8) no
C57 O3 O4 C58 . . . . -8.2(60) no
C57 O4 O3 C58 . . . . 8.2(60) no
C59 C60 C61 C62 . . . . 6.680(2) no
C59 C64 C63 C62 . . . . 1.0119(3) no
C60 C59 C64 C63 . . . . 1.7101(3) no
C60 C61 C62 C63 . . . . -4.3590(6) no
C61 C60 C59 C64 . . . . -5.1226(11) no
C61 C60 C59 C65 . . . . 177.5(11) no
C61 C62 C63 C64 . . . . 0.1301 no
C63 C64 C59 C65 . . . . 179.3(10) no
C66 C69 C67 C68 . . . . -176.0(22) no
C68 C67 C66 C69 . . . . -175.4(25) no
