#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314002.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_4314002
loop_
_publ_author_name
'Tilak Chandra'
'Brian J. Kraft'
'John C. Huffman'
'Jeffrey M. Zaleski'
_publ_section_title
;
 Synthesis and Structural Characterization of Porphyrinic Enediynes:
 Geometric and Electronic Effects on Thermal and Photochemical Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5158
_journal_page_last               5172
_journal_paper_doi               10.1021/ic030035a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C96 H60 Cl8 N4 Ni'
_chemical_formula_weight         1611.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                102.745(4)
_cell_angle_beta                 96.614(4)
_cell_angle_gamma                104.401(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8989(17)
_cell_length_b                   15.519(2)
_cell_length_c                   19.022(2)
_cell_measurement_reflns_used    7425
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.36
_cell_volume                     3812.8(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measurement_details
'   0.30 degree frames measured for  30.16 seconds each'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65161
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  1220
_diffrn_standards_number         7426
_exptl_absorpt_coefficient_mu    0.5878
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.82
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000018(3)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.864
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         8716
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                8716
_reflns_number_total             17469
_reflns_threshold_expression     'gt. 2.33*sigma'
_cod_data_source_file            ic030035a_2.cif
_cod_data_source_block           MSC01138
_cod_original_cell_volume        3812.9(9)
_cod_original_formula_sum        'C96 H60 Cl8 N4 Ni1'
_cod_database_code               4314002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_disorder_assembly
NI1 NI -0.31068(4) -0.39504(4) -0.28601(2) 0.0293(2) Uani 1 0 .
N2 N -0.4488(2) -0.4654(2) -0.30858(15) 0.0305(13) Uani 1 0 .
C3 C -0.5247(3) -0.4504(3) -0.2706(2) 0.0351(17) Uani 1 0 .
C4 C -0.6216(3) -0.5074(3) -0.3115(2) 0.0429(19) Uani 1 0 .
C5 C -0.6033(3) -0.5646(3) -0.3706(2) 0.0384(17) Uani 1 0 .
C6 C -0.4966(3) -0.5373(3) -0.36928(19) 0.0320(17) Uani 1 0 .
C7 C -0.4480(3) -0.5763(3) -0.42307(18) 0.0297(16) Uani 1 0 .
C8 C -0.3522(3) -0.5312(3) -0.42993(18) 0.0291(16) Uani 1 0 .
C9 C -0.3060(3) -0.5524(3) -0.49425(18) 0.0294(16) Uani 1 0 .
C10 C -0.2230(3) -0.4793(3) -0.48703(18) 0.0299(16) Uani 1 0 .
C11 C -0.2158(3) -0.4144(3) -0.41839(18) 0.0283(16) Uani 1 0 .
N12 N -0.2929(2) -0.4477(2) -0.38381(14) 0.0276(13) Uani 1 0 .
C13 C -0.1408(3) -0.3312(3) -0.39064(18) 0.0295(16) Uani 1 0 .
C14 C -0.1235(3) -0.2835(3) -0.31618(19) 0.0311(16) Uani 1 0 .
C15 C -0.0368(3) -0.2066(3) -0.28075(19) 0.0326(16) Uani 1 0 .
C16 C -0.0318(3) -0.2000(3) -0.20655(19) 0.0339(16) Uani 1 0 .
C17 C -0.1195(3) -0.2652(3) -0.19784(18) 0.0320(16) Uani 1 0 .
N18 N -0.1767(2) -0.3134(2) -0.26559(14) 0.0309(13) Uani 1 0 .
C19 C -0.1469(3) -0.2758(3) -0.13110(18) 0.0346(17) Uani 1 0 .
C20 C -0.2440(3) -0.3200(3) -0.12682(19) 0.0347(17) Uani 1 0 .
C21 C -0.2830(3) -0.3236(3) -0.0602(2) 0.0404(18) Uani 1 0 .
C22 C -0.3860(3) -0.3507(3) -0.0775(2) 0.0376(18) Uani 1 0 .
C23 C -0.4105(3) -0.3685(3) -0.15679(19) 0.0321(16) Uani 1 0 .
N24 N -0.3231(2) -0.3539(2) -0.18534(15) 0.0322(13) Uani 1 0 .
C25 C -0.5083(3) -0.4020(3) -0.1974(2) 0.0336(16) Uani 1 0 .
C26 C -0.5074(3) -0.6652(3) -0.47567(19) 0.0318(16) Uani 1 0 .
C27 C -0.5753(3) -0.6673(3) -0.5366(2) 0.049(2) Uani 1 0 .
C28 C -0.6348(3) -0.7517(4) -0.5826(2) 0.054(2) Uani 1 0 .
C29 C -0.6258(4) -0.8331(4) -0.5688(3) 0.059(2) Uani 1 0 .
C30 C -0.5583(4) -0.8309(3) -0.5091(3) 0.071(3) Uani 1 0 .
C31 C -0.4991(4) -0.7464(3) -0.4624(2) 0.054(2) Uani 1 0 .
C32 C -0.3378(3) -0.6316(3) -0.5558(2) 0.0333(17) Uani 1 0 .
C33 C -0.3531(3) -0.6911(3) -0.6121(2) 0.0387(17) Uani 1 0 .
C34 C -0.3693(3) -0.7629(3) -0.6781(2) 0.0410(18) Uani 1 0 .
C35 C -0.4681(4) -0.8154(3) -0.7136(2) 0.057(2) Uani 1 0 .
C36 C -0.4836(4) -0.8863(4) -0.7766(2) 0.065(2) Uani 1 0 .
C37 C -0.4024(4) -0.9060(3) -0.8037(2) 0.059(2) Uani 1 0 .
C38 C -0.3054(4) -0.8550(4) -0.7690(2) 0.061(2) Uani 1 0 .
C39 C -0.2892(3) -0.7829(3) -0.7069(2) 0.050(2) Uani 1 0 .
C40 C -0.1588(3) -0.4767(3) -0.5399(2) 0.0418(19) Uani 1 0 .
C41 C -0.1113(3) -0.4873(3) -0.5900(2) 0.048(2) Uani 1 0 .
C42 C -0.0526(3) -0.4986(3) -0.6469(2) 0.046(2) Uani 1 0 .
C43 C -0.0988(3) -0.5572(4) -0.7151(2) 0.064(2) Uani 1 0 .
C44 C -0.0410(4) -0.5722(4) -0.7681(2) 0.071(3) Uani 1 0 .
C45 C 0.0601(4) -0.5307(4) -0.7560(2) 0.060(2) Uani 1 0 .
C46 C 0.1073(3) -0.4742(4) -0.6892(3) 0.053(2) Uani 1 0 .
C47 C 0.0519(4) -0.4573(3) -0.6336(2) 0.049(2) Uani 1 0 .
C48 C -0.0711(3) -0.2963(3) -0.43781(18) 0.0315(16) Uani 1 0 .
C49 C -0.0994(3) -0.2501(3) -0.48653(19) 0.0402(18) Uani 1 0 .
C50 C -0.0311(3) -0.2135(3) -0.5282(2) 0.049(2) Uani 1 0 .
C51 C 0.0649(3) -0.2250(3) -0.5210(2) 0.052(2) Uani 1 0 .
C52 C 0.0936(3) -0.2715(3) -0.4729(2) 0.0434(19) Uani 1 0 .
C53 C 0.0252(3) -0.3076(3) -0.43179(19) 0.0369(17) Uani 1 0 .
C54 C 0.0290(3) -0.1448(3) -0.3097(2) 0.0379(18) Uani 1 0 .
C55 C 0.0856(3) -0.0840(3) -0.3262(2) 0.045(2) Uani 1 0 .
C56 C 0.1540(4) -0.0087(3) -0.3438(2) 0.052(2) Uani 1 0 .
C57 C 0.1373(4) 0.0105(4) -0.4131(3) 0.067(3) Uani 1 0 .
C58 C 0.2050(5) 0.0831(5) -0.4292(3) 0.086(3) Uani 1 0 .
C59 C 0.2889(6) 0.1383(4) -0.3752(4) 0.105(4) Uani 1 0 .
C60 C 0.3025(5) 0.1195(5) -0.3091(3) 0.100(3) Uani 1 0 .
C61 C 0.2376(4) 0.0475(4) -0.2932(3) 0.079(3) Uani 1 0 .
C62 C 0.0497(3) -0.1341(3) -0.1533(2) 0.0408(18) Uani 1 0 .
C63 C 0.1249(3) -0.0791(3) -0.1159(2) 0.0438(19) Uani 1 0 .
C64 C 0.2187(3) -0.0136(3) -0.0759(2) 0.0445(19) Uani 1 0 .
C65 C 0.2510(4) 0.0710(4) -0.0917(2) 0.055(2) Uani 1 0 .
C66 C 0.3433(4) 0.1320(4) -0.0574(3) 0.070(3) Uani 1 0 .
C67 C 0.4036(4) 0.1097(5) -0.0064(3) 0.080(3) Uani 1 0 .
C68 C 0.3719(4) 0.0262(5) 0.0118(3) 0.077(3) Uani 1 0 .
C69 C 0.2795(4) -0.0358(4) -0.0228(2) 0.059(2) Uani 1 0 .
C70 C -0.0698(3) -0.2289(3) -0.06296(19) 0.0364(17) Uani 1 0 .
C71 C 0.0067(3) -0.2665(3) -0.0433(2) 0.051(2) Uani 1 0 .
C72 C 0.0800(4) -0.2215(4) 0.0183(2) 0.068(3) Uani 1 0 .
C73 C 0.0767(4) -0.1381(4) 0.0623(2) 0.067(3) Uani 1 0 .
C74 C 0.0007(3) -0.0998(3) 0.0438(2) 0.052(2) Uani 1 0 .
C75 C -0.0731(3) -0.1448(3) -0.0185(2) 0.0429(19) Uani 1 0 .
C76 C -0.2285(4) -0.3104(3) 0.0109(2) 0.052(2) Uani 1 0 .
C77 C -0.1900(4) -0.3018(4) 0.0733(2) 0.059(2) Uani 1 0 .
C78 C -0.1422(4) -0.2934(4) 0.1459(2) 0.066(2) Uani 1 0 .
C79 C -0.0442(6) -0.3095(7) 0.1578(3) 0.142(6) Uani 1 0 .
C80 C 0.0024(7) -0.3084(7) 0.2271(4) 0.166(7) Uani 1 0 .
C81 C -0.0492(7) -0.3015(5) 0.2795(3) 0.103(4) Uani 1 0 .
C82 C -0.1333(6) -0.2818(7) 0.2734(3) 0.124(5) Uani 1 0 .
C83 C -0.1814(4) -0.2811(5) 0.2044(3) 0.096(4) Uani 1 0 .
C84 C -0.4493(3) -0.3633(3) -0.0253(2) 0.045(2) Uani 1 0 .
C85 C -0.4909(3) -0.3721(3) 0.0257(2) 0.049(2) Uani 1 0 .
C86 C -0.5337(4) -0.3798(3) 0.0905(2) 0.048(2) Uani 1 0 .
C87 C -0.6316(4) -0.4265(4) 0.0877(3) 0.084(3) Uani 1 0 .
C88 C -0.6714(4) -0.4330(5) 0.1506(3) 0.091(3) Uani 1 0 .
C89 C -0.6121(4) -0.3911(4) 0.2168(3) 0.059(3) Uani 1 0 .
C90 C -0.5159(4) -0.3477(5) 0.2213(3) 0.080(3) Uani 1 0 .
C91 C -0.4769(4) -0.3435(5) 0.1573(3) 0.080(3) Uani 1 0 .
C92 C -0.5940(3) -0.3914(3) -0.16042(19) 0.0359(17) Uani 1 0 .
C93 C -0.6602(4) -0.4654(3) -0.1461(2) 0.062(2) Uani 1 0 .
C94 C -0.7355(4) -0.4520(4) -0.1066(3) 0.078(3) Uani 1 0 .
C95 C -0.7467(4) -0.3641(4) -0.0836(3) 0.064(3) Uani 1 0 .
C96 C -0.6823(4) -0.2911(4) -0.0988(2) 0.054(2) Uani 1 0 .
C97 C -0.6067(3) -0.3046(3) -0.1375(2) 0.0430(19) Uani 1 0 .
C98 C 0.3527(6) -0.0916(6) -0.4341(4) 0.090(3) Uiso 0.69598 0 .
C99 C -0.0915(7) 0.0386(7) -0.2697(5) 0.097(3) Uiso 0.66221 0 .
C100 C 0.3833(10) -0.1465(9) 0.1924(7) 0.117(4) Uiso 0.57 0 .
C101 C -0.9629(11) -0.5384(11) -0.0277(8) 0.145(5) Uiso 0.57 0 .
C102 C -0.7518(10) -0.9076(10) -0.8101(7) 0.118(4) Uiso 0.55 0 .
C103 C -0.591(2) -0.138(2) 0.3040(16) 0.277(14) Uiso 0.44609 0 .
CL104 CL 0.4710(2) 0.0048(2) -0.38116(12) 0.0928(15) Uani 0.58305 0 .
CL105 CL 0.32773(15) -0.08545(15) -0.52047(13) 0.0761(11) Uani 0.63969 0 .
CL106 CL -0.1230(2) 0.0373(2) -0.35827(14) 0.0956(15) Uani 0.57902 0 .
CL107 CL -0.1918(2) -0.0467(2) -0.24266(14) 0.0848(15) Uani 0.51368 0 .
CL108 CL 0.3640(2) -0.1510(3) 0.11783(17) 0.163(2) Uani 0.70803 0 .
CL109 CL 0.2439(8) -0.2071(8) 0.2051(6) 0.195(7) Uani 0.26052 0 .
CL110 CL -0.90315(16) -0.4637(2) 0.04695(14) 0.1283(14) Uani 0.82276 0 .
CL111 CL -0.6931(6) -0.1605(5) 0.2575(4) 0.130(4) Uani 0.31755 0 .
CL112 CL -0.7326(7) -0.9852(6) -0.7855(5) 0.125(5) Uani 0.22254 0 .
CL113 CL -0.2717(16) -0.7700(16) -0.3454(10) 0.523(12) Uiso 0.3565 0 .
CL114 CL -0.1884(12) 0.0333(11) -0.3225(8) 0.167(5) Uiso 0.18084 0 .
H1 H -0.6864 -0.5058 -0.3008 0.0467 Uiso 1 0 .
H2 H -0.6526 -0.6127 -0.407 0.0438 Uiso 1 0 .
H3 H -0.5796 -0.612 -0.5472 0.0533 Uiso 1 0 .
H4 H -0.6808 -0.7536 -0.6233 0.0613 Uiso 1 0 .
H5 H -0.6661 -0.8901 -0.5999 0.0654 Uiso 1 0 .
H6 H -0.5511 -0.8876 -0.4988 0.0708 Uiso 1 0 .
H7 H -0.4532 -0.7468 -0.4212 0.0585 Uiso 1 0 .
H8 H -0.5237 -0.8007 -0.6944 0.0635 Uiso 1 0 .
H9 H -0.5502 -0.9213 -0.7992 0.072 Uiso 1 0 .
H10 H -0.4113 -0.9553 -0.8457 0.0693 Uiso 1 0 .
H11 H -0.2491 -0.8708 -0.7878 0.0698 Uiso 1 0 .
H12 H -0.2224 -0.7483 -0.6841 0.0584 Uiso 1 0 .
H13 H -0.1695 -0.587 -0.7252 0.0668 Uiso 1 0 .
H14 H -0.0735 -0.6124 -0.8157 0.0817 Uiso 1 0 .
H15 H 0.0982 -0.5417 -0.7936 0.0679 Uiso 1 0 .
H16 H 0.1769 -0.4443 -0.6803 0.0606 Uiso 1 0 .
H17 H 0.0839 -0.4178 -0.5868 0.0546 Uiso 1 0 .
H18 H -0.1655 -0.2427 -0.4928 0.0458 Uiso 1 0 .
H19 H -0.0501 -0.1802 -0.5615 0.0559 Uiso 1 0 .
H20 H 0.1101 -0.2 -0.55 0.0572 Uiso 1 0 .
H21 H 0.1593 -0.279 -0.4682 0.0504 Uiso 1 0 .
H22 H 0.0454 -0.3417 -0.3986 0.041 Uiso 1 0 .
H23 H 0.0803 -0.0266 -0.4488 0.0738 Uiso 1 0 .
H24 H 0.1934 0.0945 -0.476 0.0962 Uiso 1 0 .
H25 H 0.3315 0.19 -0.3873 0.1193 Uiso 1 0 .
H26 H 0.3652 0.1551 -0.2729 0.1052 Uiso 1 0 .
H27 H 0.2491 0.0361 -0.2463 0.0785 Uiso 1 0 .
H28 H 0.2069 0.0879 -0.1253 0.0647 Uiso 1 0 .
H29 H 0.3649 0.1892 -0.0691 0.0813 Uiso 1 0 .
H30 H 0.4679 0.1521 0.0161 0.0934 Uiso 1 0 .
H31 H 0.4155 0.0122 0.0474 0.091 Uiso 1 0 .
H32 H 0.2576 -0.0928 -0.0103 0.0686 Uiso 1 0 .
H33 H 0.0097 -0.3231 -0.0736 0.0583 Uiso 1 0 .
H34 H 0.1326 -0.2477 0.0321 0.0803 Uiso 1 0 .
H35 H 0.1269 -0.1073 0.1046 0.0815 Uiso 1 0 .
H36 H -0.0015 -0.0434 0.074 0.0614 Uiso 1 0 .
H37 H -0.1251 -0.1187 -0.031 0.0488 Uiso 1 0 .
H38 H -0.0108 -0.3213 0.1148 0.1727 Uiso 1 0 .
H39 H 0.0675 -0.3211 0.2308 0.1756 Uiso 1 0 .
H40 H -0.017 -0.3041 0.3253 0.1195 Uiso 1 0 .
H41 H -0.1679 -0.2766 0.3136 0.1396 Uiso 1 0 .
H42 H -0.2454 -0.2672 0.2002 0.113 Uiso 1 0 .
H43 H -0.6737 -0.4597 0.0409 0.094 Uiso 1 0 .
H44 H -0.7395 -0.4637 0.1479 0.1047 Uiso 1 0 .
H45 H -0.6389 -0.3926 0.2607 0.0683 Uiso 1 0 .
H46 H -0.4726 -0.3217 0.268 0.0968 Uiso 1 0 .
H47 H -0.4074 -0.3113 0.1621 0.0943 Uiso 1 0 .
H48 H -0.6528 -0.5263 -0.1619 0.072 Uiso 1 0 .
H49 H -0.7815 -0.5036 -0.0969 0.089 Uiso 1 0 .
H50 H -0.7976 -0.3563 -0.0551 0.0766 Uiso 1 0 .
H51 H -0.6928 -0.2328 -0.0835 0.0648 Uiso 1 0 .
H52 H -0.5633 -0.2535 -0.1482 0.049 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
NI Ni 0.285 1.113 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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
N2 NI1 N12 90.47(12) . . . no
N2 NI1 N18 173.79(14) . . . no
N2 NI1 N24 89.91(13) . . . no
N12 NI1 N18 90.31(12) . . . no
N12 NI1 N24 173.29(14) . . . no
N18 NI1 N24 90.04(13) . . . no
CL114 CL106 C99 62.7(7) . . . no
CL112 CL107 CL114 91.9(6) 2_444 . . no
CL112 CL107 C99 116.6(6) 2_444 . . no
CL112 CL107 C102 59.7(6) 2_444 . 2_444 no
CL114 CL107 C99 44.7(5) . . . no
CL114 CL107 C102 149.3(7) . . 2_444 no
C99 CL107 C102 156.3(6) . . 2_444 no
CL111 CL109 C100 59.6(7) 1_655 . . no
C101 CL110 C101 69.0(8) . . 2_345 no
C101 CL110 C101 69.0(8) 2_345 . . no
CL109 CL111 CL113 103.8(10) 1_455 . 2_445 no
CL109 CL111 C100 83.6(9) 1_455 . 1_455 no
CL109 CL111 C103 151.1(14) 1_455 . . no
CL113 CL111 C100 145.2(8) 2_445 . 1_455 no
CL113 CL111 C103 78.2(13) 2_445 . . no
C100 CL111 C103 79.7(12) 1_455 . . no
CL107 CL112 C102 65.2(6) 2_444 . . no
CL106 CL114 CL107 118.8(10) . . . no
CL106 CL114 C99 74.2(9) . . . no
CL107 CL114 C99 57.8(6) . . . no
NI1 N2 C3 127.2(3) . . . no
NI1 N2 C6 127.7(2) . . . no
C3 N2 C6 105.0(3) . . . no
NI1 N12 C8 125.6(2) . . . no
NI1 N12 C11 126.9(3) . . . no
C8 N12 C11 107.3(3) . . . no
NI1 N18 C14 126.1(2) . . . no
NI1 N18 C17 127.2(2) . . . no
C14 N18 C17 106.3(3) . . . no
NI1 N24 C20 125.3(3) . . . no
NI1 N24 C23 126.8(3) . . . no
C20 N24 C23 106.9(3) . . . no
N2 C3 C4 110.5(3) . . . no
N2 C3 C25 124.2(4) . . . no
C4 C3 C25 124.0(4) . . . no
C3 C4 C5 106.4(4) . . . no
C4 C5 C6 107.1(4) . . . no
N2 C6 C5 110.5(3) . . . no
N2 C6 C7 124.7(3) . . . no
C5 C6 C7 124.8(4) . . . no
C6 C7 C8 121.3(4) . . . no
C6 C7 C26 116.9(3) . . . no
C8 C7 C26 121.7(3) . . . no
N12 C8 C7 125.0(3) . . . no
N12 C8 C9 108.6(3) . . . no
C7 C8 C9 125.2(3) . . . no
C8 C9 C10 106.9(3) . . . no
C8 C9 C32 129.2(4) . . . no
C10 C9 C32 123.9(3) . . . no
C9 C10 C11 107.3(3) . . . no
C9 C10 C40 122.4(4) . . . no
C11 C10 C40 130.2(4) . . . no
N12 C11 C10 109.8(3) . . . no
N12 C11 C13 125.2(3) . . . no
C10 C11 C13 125.0(3) . . . no
C11 C13 C14 121.0(3) . . . no
C11 C13 C48 119.9(3) . . . no
C14 C13 C48 118.8(3) . . . no
N18 C14 C13 124.3(4) . . . no
N18 C14 C15 110.7(3) . . . no
C13 C14 C15 124.1(3) . . . no
C14 C15 C16 105.1(3) . . . no
C14 C15 C54 130.9(3) . . . no
C16 C15 C54 123.9(4) . . . no
C15 C16 C17 107.7(3) . . . no
C15 C16 C62 121.4(4) . . . no
C17 C16 C62 130.9(3) . . . no
N18 C17 C16 109.6(3) . . . no
N18 C17 C19 124.5(4) . . . no
C16 C17 C19 125.8(3) . . . no
C17 C19 C20 121.6(3) . . . no
C17 C19 C70 117.7(4) . . . no
C20 C19 C70 120.4(3) . . . no
N24 C20 C19 124.4(3) . . . no
N24 C20 C21 109.0(3) . . . no
C19 C20 C21 125.7(4) . . . no
C20 C21 C22 108.0(3) . . . no
C20 C21 C76 128.2(4) . . . no
C22 C21 C76 123.6(4) . . . no
C21 C22 C23 105.9(3) . . . no
C21 C22 C84 123.3(4) . . . no
C23 C22 C84 130.6(4) . . . no
N24 C23 C22 109.8(3) . . . no
N24 C23 C25 125.6(3) . . . no
C22 C23 C25 124.5(3) . . . no
C3 C25 C23 119.9(3) . . . no
C3 C25 C92 120.7(4) . . . no
C23 C25 C92 119.2(3) . . . no
C7 C26 C27 121.1(4) . . . no
C7 C26 C31 119.6(4) . . . no
C27 C26 C31 119.2(4) . . . no
C26 C27 C28 120.0(4) . . . no
C27 C28 C29 120.3(4) . . . no
C28 C29 C30 119.6(4) . . . no
C29 C30 C31 120.2(5) . . . no
C26 C31 C30 120.6(4) . . . no
C9 C32 C33 170.1(4) . . . no
C32 C33 C34 178.4(4) . . . no
C33 C34 C35 120.6(4) . . . no
C33 C34 C39 120.6(4) . . . no
C35 C34 C39 118.8(4) . . . no
C34 C35 C36 120.5(4) . . . no
C35 C36 C37 119.7(4) . . . no
C36 C37 C38 120.1(4) . . . no
C37 C38 C39 120.7(4) . . . no
C34 C39 C38 120.2(4) . . . no
C10 C40 C41 170.8(5) . . . no
C40 C41 C42 178.1(5) . . . no
C41 C42 C43 119.2(4) . . . no
C41 C42 C47 121.6(4) . . . no
C43 C42 C47 119.0(4) . . . no
C42 C43 C44 119.1(4) . . . no
C43 C44 C45 122.2(4) . . . no
C44 C45 C46 119.8(4) . . . no
C45 C46 C47 120.1(4) . . . no
C42 C47 C46 119.9(4) . . . no
C13 C48 C49 120.6(4) . . . no
C13 C48 C53 120.4(3) . . . no
C49 C48 C53 119.0(4) . . . no
C48 C49 C50 120.1(4) . . . no
C49 C50 C51 120.0(4) . . . no
C50 C51 C52 120.3(4) . . . no
C51 C52 C53 119.2(4) . . . no
C48 C53 C52 121.4(4) . . . no
C15 C54 C55 171.5(4) . . . no
C54 C55 C56 178.1(4) . . . no
C55 C56 C57 121.3(5) . . . no
C55 C56 C61 120.7(4) . . . no
C57 C56 C61 118.1(5) . . . no
C56 C57 C58 120.2(5) . . . no
C57 C58 C59 119.1(6) . . . no
C58 C59 C60 119.6(6) . . . no
C59 C60 C61 121.9(6) . . . no
C56 C61 C60 121.1(5) . . . no
C16 C62 C63 171.6(4) . . . no
C62 C63 C64 175.6(4) . . . no
C63 C64 C65 120.1(4) . . . no
C63 C64 C69 120.4(5) . . . no
C65 C64 C69 119.4(4) . . . no
C64 C65 C66 120.9(5) . . . no
C65 C66 C67 119.7(6) . . . no
C66 C67 C68 120.6(5) . . . no
C67 C68 C69 120.0(5) . . . no
C64 C69 C68 119.4(6) . . . no
C19 C70 C71 120.9(4) . . . no
C19 C70 C75 120.0(4) . . . no
C71 C70 C75 119.1(4) . . . no
C70 C71 C72 120.9(4) . . . no
C71 C72 C73 120.0(4) . . . no
C72 C73 C74 119.9(4) . . . no
C73 C74 C75 120.2(4) . . . no
C70 C75 C74 119.9(4) . . . no
C21 C76 C77 174.3(5) . . . no
C76 C77 C78 178.0(5) . . . no
C77 C78 C79 119.6(5) . . . no
C77 C78 C83 126.5(6) . . . no
C79 C78 C83 113.5(5) . . . no
C78 C79 C80 121.7(6) . . . no
C79 C80 C81 117.6(7) . . . no
C80 C81 C82 123.0(6) . . . no
C81 C82 C83 119.8(6) . . . no
C78 C83 C82 123.6(6) . . . no
C22 C84 C85 170.8(5) . . . no
C84 C85 C86 175.8(5) . . . no
C85 C86 C87 122.9(4) . . . no
C85 C86 C91 120.9(5) . . . no
C87 C86 C91 116.1(4) . . . no
C86 C87 C88 122.0(5) . . . no
C87 C88 C89 119.4(5) . . . no
C88 C89 C90 119.9(4) . . . no
C89 C90 C91 119.7(5) . . . no
C86 C91 C90 122.7(5) . . . no
C25 C92 C93 121.8(4) . . . no
C25 C92 C97 119.1(4) . . . no
C93 C92 C97 119.0(4) . . . no
C92 C93 C94 120.3(4) . . . no
C93 C94 C95 119.8(5) . . . no
C94 C95 C96 119.9(4) . . . no
C95 C96 C97 120.1(4) . . . no
C92 C97 C96 120.8(4) . . . no
CL104 C98 CL105 110.5(5) . . . no
CL106 C99 CL107 110.7(5) . . . no
CL106 C99 CL114 43.0(6) . . . no
CL107 C99 CL114 77.5(7) . . . no
CL108 C100 CL109 99.4(8) . . . no
CL108 C100 CL111 133.7(9) . . 1_655 no
CL109 C100 CL111 36.8(4) . . 1_655 no
CL110 C101 CL110 111.0(8) . . 2_345 no
CL110 C101 CL110 111.0(8) 2_345 . . no
CL110 C101 C101 49.2(7) 2_345 . 2_345 no
CL110 C101 C101 61.8(8) . . 2_345 no
CL107 C102 CL112 55.1(7) 2_444 . . no
C3 C4 H1 127.8(4) . . . no
C5 C4 H1 125.8(4) . . . no
C4 C5 H2 126.4(4) . . . no
C6 C5 H2 126.5(4) . . . no
C26 C27 H3 119.8(4) . . . no
C28 C27 H3 120.2(4) . . . no
C27 C28 H4 120.4(6) . . . no
C29 C28 H4 119.2(5) . . . no
C28 C29 H5 120.3(6) . . . no
C30 C29 H5 120.1(6) . . . no
C29 C30 H6 120.5(5) . . . no
C31 C30 H6 119.3(5) . . . no
C26 C31 H7 120.9(5) . . . no
C30 C31 H7 118.6(5) . . . no
C34 C35 H8 118.9(4) . . . no
C36 C35 H8 120.6(5) . . . no
C35 C36 H9 119.3(5) . . . no
C37 C36 H9 121.0(5) . . . no
C36 C37 H10 121.0(5) . . . no
C38 C37 H10 119.0(5) . . . no
C37 C38 H11 119.1(5) . . . no
C39 C38 H11 120.2(5) . . . no
C34 C39 H12 120.1(4) . . . no
C38 C39 H12 119.6(4) . . . no
C42 C43 H13 120.5(4) . . . no
C44 C43 H13 120.4(5) . . . no
C43 C44 H14 118.8(5) . . . no
C45 C44 H14 119.0(5) . . . no
C44 C45 H15 120.5(5) . . . no
C46 C45 H15 119.6(5) . . . no
C45 C46 H16 120.7(5) . . . no
C47 C46 H16 119.1(5) . . . no
C42 C47 H17 119.2(4) . . . no
C46 C47 H17 120.9(5) . . . no
C48 C49 H18 120.9(4) . . . no
C50 C49 H18 119.0(4) . . . no
C49 C50 H19 120.3(4) . . . no
C51 C50 H19 119.7(4) . . . no
C50 C51 H20 118.8(5) . . . no
C52 C51 H20 120.9(5) . . . no
C51 C52 H21 119.9(4) . . . no
C53 C52 H21 120.8(4) . . . no
C48 C53 H22 119.8(4) . . . no
C52 C53 H22 118.9(4) . . . no
C56 C57 H23 120.0(5) . . . no
C58 C57 H23 119.8(6) . . . no
C57 C58 H24 119.3(7) . . . no
C59 C58 H24 121.6(7) . . . no
C58 C59 H25 116.5(8) . . . no
C60 C59 H25 123.8(8) . . . no
C59 C60 H26 119.1(7) . . . no
C61 C60 H26 118.7(7) . . . no
C56 C61 H27 119.0(5) . . . no
C60 C61 H27 119.9(6) . . . no
C64 C65 H28 119.1(5) . . . no
C66 C65 H28 119.9(6) . . . no
C65 C66 H29 120.2(6) . . . no
C67 C66 H29 120.1(6) . . . no
C66 C67 H30 118.8(8) . . . no
C68 C67 H30 120.7(8) . . . no
C67 C68 H31 118.8(7) . . . no
C69 C68 H31 121.1(8) . . . no
C64 C69 H32 120.4(5) . . . no
C68 C69 H32 120.2(5) . . . no
C70 C71 H33 119.3(4) . . . no
C72 C71 H33 119.8(4) . . . no
C71 C72 H34 120.9(5) . . . no
C73 C72 H34 119.1(5) . . . no
C72 C73 H35 120.0(5) . . . no
C74 C73 H35 120.1(5) . . . no
C73 C74 H36 119.6(4) . . . no
C75 C74 H36 120.2(4) . . . no
C70 C75 H37 120.0(4) . . . no
C74 C75 H37 120.0(4) . . . no
C78 C79 H38 117.6(5) . . . no
C80 C79 H38 120.7(7) . . . no
C79 C80 H39 117.3(7) . . . no
C81 C80 H39 124.6(7) . . . no
C80 C81 H40 115.7(8) . . . no
C82 C81 H40 120.8(7) . . . no
C81 C82 H41 119.9(7) . . . no
C83 C82 H41 119.6(7) . . . no
C78 C83 H42 117.1(6) . . . no
C82 C83 H42 119.3(6) . . . no
C86 C87 H43 119.5(5) . . . no
C88 C87 H43 118.4(6) . . . no
C87 C88 H44 121.1(6) . . . no
C89 C88 H44 119.4(5) . . . no
C88 C89 H45 120.7(6) . . . no
C90 C89 H45 119.5(6) . . . no
C89 C90 H46 120.1(5) . . . no
C91 C90 H46 120.1(6) . . . no
C86 C91 H47 119.4(5) . . . no
C90 C91 H47 117.9(5) . . . no
C92 C93 H48 120.2(4) . . . no
C94 C93 H48 119.5(5) . . . no
C93 C94 H49 120.1(5) . . . no
C95 C94 H49 120.0(5) . . . no
C94 C95 H50 118.3(6) . . . no
C96 C95 H50 121.8(6) . . . no
C95 C96 H51 117.8(5) . . . no
C97 C96 H51 122.0(6) . . . no
C92 C97 H52 120.0(4) . . . no
C96 C97 H52 119.2(5) . . . no
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 N2 1.903(3) . . no
C16 C62 1.435(5) . . no
NI1 N12 1.930(3) . . no
C17 C19 1.399(5) . . no
NI1 N18 1.915(3) . . no
C19 C20 1.373(5) . . no
NI1 N24 1.922(3) . . no
C19 C70 1.495(5) . . no
CL104 C98 1.920(9) . . no
C20 C21 1.442(5) . . no
CL105 C98 1.668(8) . . no
C21 C22 1.366(5) . . no
CL106 CL114 1.195(14) . . no
C21 C76 1.417(5) . . no
CL106 C99 1.686(9) . . no
C22 C23 1.456(5) . . no
CL107 CL112 1.382(9) . 2_444 no
C22 C84 1.413(5) . . no
CL107 CL114 2.160(16) . . no
C23 C25 1.394(5) . . no
CL107 C99 1.873(10) . . no
C25 C92 1.476(5) . . no
CL107 C102 1.530(14) . 2_444 no
C26 C27 1.397(5) . . no
CL108 C100 1.396(13) . . no
C26 C31 1.368(6) . . no
CL109 CL111 1.205(10) . 1_655 no
C27 C28 1.398(6) . . no
CL109 C100 2.000(17) . . no
C28 C29 1.377(7) . . no
CL110 C101 1.604(14) . . no
C29 C30 1.377(7) . . no
CL110 C101 1.866(15) . 2_345 no
C30 C31 1.403(6) . . no
CL111 CL113 2.22(2) . 2_445 no
C32 C33 1.208(5) . . no
C33 C34 1.435(5) . . no
CL111 C100 1.736(14) . 1_455 no
C34 C35 1.412(6) . . no
CL111 C103 1.50(3) . . no
C34 C39 1.369(5) . . no
CL112 C102 1.455(16) . . no
C35 C36 1.390(6) . . no
CL114 C99 1.557(15) . . no
C36 C37 1.367(6) . . no
N2 C3 1.384(4) . . no
C37 C38 1.384(6) . . no
N2 C6 1.381(4) . . no
C38 C39 1.389(6) . . no
N12 C8 1.388(4) . . no
C40 C41 1.224(5) . . no
N12 C11 1.373(4) . . no
C41 C42 1.435(5) . . no
N18 C14 1.370(4) . . no
C42 C43 1.386(6) . . no
N18 C17 1.376(4) . . no
C42 C47 1.402(6) . . no
N24 C20 1.377(4) . . no
C43 C44 1.375(6) . . no
N24 C23 1.376(4) . . no
C44 C45 1.361(7) . . no
C3 C4 1.436(5) . . no
C45 C46 1.358(6) . . no
C3 C25 1.391(5) . . no
C46 C47 1.394(6) . . no
C4 C5 1.362(5) . . no
C48 C49 1.371(5) . . no
C5 C6 1.433(5) . . no
C48 C53 1.387(5) . . no
C6 C7 1.400(5) . . no
C49 C50 1.399(5) . . no
C7 C8 1.377(5) . . no
C50 C51 1.385(6) . . no
C7 C26 1.490(5) . . no
C51 C52 1.366(6) . . no
C8 C9 1.458(4) . . no
C52 C53 1.390(5) . . no
C9 C10 1.371(5) . . no
C54 C55 1.194(6) . . no
C9 C32 1.433(5) . . no
C55 C56 1.441(6) . . no
C10 C11 1.439(5) . . no
C56 C57 1.421(6) . . no
C10 C40 1.420(5) . . no
C56 C61 1.379(6) . . no
C11 C13 1.392(5) . . no
C57 C58 1.393(7) . . no
C13 C14 1.408(4) . . no
C58 C59 1.410(8) . . no
C13 C48 1.479(5) . . no
C59 C60 1.354(8) . . no
C14 C15 1.440(5) . . no
C60 C61 1.365(8) . . no
C15 C16 1.385(5) . . no
C62 C63 1.201(5) . . no
C15 C54 1.404(6) . . no
C63 C64 1.444(6) . . no
C16 C17 1.430(5) . . no
C64 C65 1.387(7) . . no
C64 C69 1.398(6) . . no
C65 C66 1.379(6) . . no
C66 C67 1.367(8) . . no
C67 C68 1.395(8) . . no
C68 C69 1.385(7) . . no
C70 C71 1.387(5) . . no
C70 C75 1.404(6) . . no
C71 C72 1.381(6) . . no
C72 C73 1.393(6) . . no
C73 C74 1.383(6) . . no
C74 C75 1.394(5) . . no
C76 C77 1.208(5) . . no
C77 C78 1.427(6) . . no
C78 C79 1.446(8) . . no
C78 C83 1.293(6) . . no
C79 C80 1.394(7) . . no
C80 C81 1.295(9) . . no
C81 C82 1.279(8) . . no
C82 C83 1.406(7) . . no
C84 C85 1.201(5) . . no
C85 C86 1.444(5) . . no
C86 C87 1.363(6) . . no
C86 C91 1.336(6) . . no
C87 C88 1.387(6) . . no
C88 C89 1.351(7) . . no
C89 C90 1.323(7) . . no
C90 C91 1.397(6) . . no
C92 C93 1.382(6) . . no
C92 C97 1.384(5) . . no
C93 C94 1.387(6) . . no
C94 C95 1.390(7) . . no
C95 C96 1.368(7) . . no
C96 C97 1.381(6) . . no
C101 C101 1.98(3) . 2_345 no
C4 H1 0.951(4) . . no
C96 H51 0.940(5) . . no
C5 H2 0.955(4) . . no
C97 H52 0.946(4) . . no
C27 H3 0.938(5) . . no
C28 H4 0.935(4) . . no
C29 H5 0.944(5) . . no
C30 H6 0.967(5) . . no
C31 H7 0.954(4) . . no
C35 H8 0.947(4) . . no
C36 H9 0.945(5) . . no
C37 H10 0.947(4) . . no
C38 H11 0.961(4) . . no
C39 H12 0.945(4) . . no
C43 H13 0.953(5) . . no
C44 H14 0.964(4) . . no
C45 H15 0.948(4) . . no
C46 H16 0.941(4) . . no
C47 H17 0.948(4) . . no
C49 H18 0.952(4) . . no
C50 H19 0.955(4) . . no
C51 H20 0.950(4) . . no
C52 H21 0.946(4) . . no
C53 H22 0.969(4) . . no
C57 H23 0.947(5) . . no
C58 H24 0.950(6) . . no
C59 H25 0.961(6) . . no
C60 H26 0.998(6) . . no
C61 H27 0.951(5) . . no
C65 H28 0.958(5) . . no
C66 H29 0.947(6) . . no
C67 H30 0.954(5) . . no
C68 H31 0.952(6) . . no
C69 H32 0.953(6) . . no
C71 H33 0.951(4) . . no
C72 H34 0.958(4) . . no
C73 H35 0.947(4) . . no
C74 H36 0.945(4) . . no
C75 H37 0.944(4) . . no
C79 H38 0.992(6) . . no
C80 H39 0.972(7) . . no
C81 H40 0.946(6) . . no
C82 H41 0.947(6) . . no
C83 H42 0.964(6) . . no
C87 H43 0.964(5) . . no
C88 H44 0.937(6) . . no
C89 H45 0.954(4) . . no
C90 H46 0.956(5) . . no
C91 H47 0.954(5) . . no
C93 H48 0.960(5) . . no
C94 H49 0.960(5) . . no
C95 H50 0.956(4) . . no
