# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
#===============================================================================
_audit_creation_date             26-11-02

_publ_contact_author_name        'Dr Henry J. Callot'
_publ_contact_author_address     
;
Faculte de Chimie
Universite Louis Pasteur, UMR CNRS 7123
1 rue Blaise Pascal
Strasbourg
67000
FRANCE
;

_publ_contact_author_email       CALLOT@CHIMIE.U-STRASBG.FR

_publ_section_title              
;
Porphyrin ring contraction: a one-pot reaction leading to
divalent corroles
;

_publ_section_references         
;

Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G.,
Spagna, R. &Viterbo, D. (1989).  SIR.  J. Appl. Cryst. 22, 389-393.

OpenMoleN, Interactive Intelligent Structure  solution (1997)
Nonius B.V., Delft, The Netherlands.

KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands.

Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326.

;
loop_
_publ_author_name
'Henry J. Callot'
'Christophe Jeandon'
'Romain Ruppert'

data_st1297
_database_code_depnum_ccdc_archive 'CCDC 229351'

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C108 H72 N8 Ni2 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C108 H72 N8 Ni2 O4'
_chemical_formula_weight         1663.25
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
Ni ? 0.285 1.113 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   13.7819(2)
_cell_length_b                   16.2114(2)
_cell_length_c                   18.7744(3)
_cell_angle_alpha                71.381(5)
_cell_angle_beta                 87.314(5)
_cell_angle_gamma                85.678(5)
_cell_volume                     3962.7(1)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
Cell parameters refined using Scalepack part of DENZO
Z. Otwinowski, W. Minor, 1997
;

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    none

_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
#===============================================================================

# 7. EXPERIMENTAL DATA

_diffrn_special_details          
; ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a

_diffrn_source                   xray_tube

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'

_diffrn_measurement_details      
;
34497 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  36. mm.
Scan angle =  1.9 deg 1 scans of   90 sec per frame.
Data collection was divided into  2 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    8.80 Omega =    0.00 Kappa =    0.00   96 frames
Set 2 Theta =   -8.50 Kappa =  134.00 Phi   =    0.00   26 frames
Friedel pairs were averaged. Internal R = 0.04
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_diffrn_reflns_number            34497
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         30.04

_reflns_number_total             23060
_reflns_number_gt                12578
_reflns_threshold_expression     >3.0\s(I)

_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_molecular_graphics    ?
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)

#===============================================================================

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_expression ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         12578
_refine_ls_number_parameters     1099
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_all         0.187
_refine_ls_wR_factor_ref         0.063
_refine_ls_goodness_of_fit_all   1.734
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_shift/su_max          0.043
_refine_ls_shift/esd_mean        0.004
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.087

#===============================================================================

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
NI1 0.84302(2) 0.16084(2) 0.89580(2) 0.0206(1) Uani ? ? Ni
N1 0.9600(1) 0.1787(1) 0.8419(1) 0.0223(9) Uani ? ? N
C1 1.0177(2) 0.1077(2) 0.8399(1) 0.026(1) Uani ? ? C
C2 1.1027(2) 0.1347(2) 0.7960(1) 0.029(1) Uani ? ? C
C3 1.0963(2) 0.2237(2) 0.7724(1) 0.030(1) Uani ? ? C
C4 1.0064(2) 0.2518(2) 0.8014(1) 0.026(1) Uani ? ? C
C5 0.9635(2) 0.3345(2) 0.7960(1) 0.024(1) Uani ? ? C
C6 0.8688(2) 0.3463(2) 0.8243(1) 0.025(1) Uani ? ? C
C7 0.8166(2) 0.4281(2) 0.8153(1) 0.030(1) Uani ? ? C
C8 0.7293(2) 0.4121(2) 0.8502(1) 0.032(1) Uani ? ? C
C9 0.7243(2) 0.3198(2) 0.8812(1) 0.028(1) Uani ? ? C
N2 0.8097(1) 0.2799(1) 0.8648(1) 0.0245(9) Uani ? ? N
C10 0.6459(2) 0.2734(2) 0.9230(1) 0.026(1) Uani ? ? C
C11 0.6481(2) 0.1838(2) 0.9547(1) 0.025(1) Uani ? ? C
C12 0.5699(2) 0.1331(2) 0.9935(1) 0.031(1) Uani ? ? C
C13 0.6032(2) 0.0488(2) 1.0178(1) 0.029(1) Uani ? ? C
C14 0.7041(2) 0.0442(2) 0.9944(1) 0.025(1) Uani ? ? C
N3 0.7292(1) 0.1268(1) 0.9538(1) 0.0246(9) Uani ? ? N
C15 0.7678(2) -0.0338(2) 1.0054(1) 0.026(1) Uani ? ? C
C16 0.8541(2) -0.0271(2) 0.9639(1) 0.024(1) Uani ? ? C
N4 0.8868(2) 0.0479(1) 0.9177(1) 0.026(1) Uani ? ? N
C17 0.9755(2) 0.0290(2) 0.8850(1) 0.027(1) Uani ? ? C
C18 0.9965(2) -0.0586(2) 0.9087(1) 0.026(1) Uani ? ? C
C19 0.9197(2) -0.0997(2) 0.9604(1) 0.024(1) Uani ? ? C
C20 0.8938(2) -0.1837(2) 0.9976(1) 0.024(1) Uani ? ? C
C21 0.8104(2) -0.1947(2) 1.0487(1) 0.026(1) Uani ? ? C
C22 0.7497(2) -0.1208(2) 1.0552(1) 0.026(1) Uani ? ? C
C23 0.6796(2) -0.1380(2) 1.1143(1) 0.032(1) Uani ? ? C
C24 0.6658(2) -0.2201(2) 1.1614(2) 0.033(1) Uani ? ? C
C25 0.7225(2) -0.2935(2) 1.1552(1) 0.031(1) Uani ? ? C
C26 0.7931(2) -0.2784(2) 1.0987(1) 0.029(1) Uani ? ? C
C27 0.7130(2) -0.3807(2) 1.2134(2) 0.038(2) Uani ? ? C
C28 0.9484(2) -0.2609(2) 0.9841(1) 0.023(1) Uani ? ? C
C29 0.9009(2) -0.3159(2) 0.9557(1) 0.029(1) Uani ? ? C
C30 0.9519(2) -0.3839(2) 0.9384(1) 0.038(1) Uani ? ? C
C31 1.0514(2) -0.3978(2) 0.9500(2) 0.037(1) Uani ? ? C
C32 1.0987(2) -0.3444(2) 0.9789(1) 0.034(1) Uani ? ? C
C33 1.0480(2) -0.2757(2) 0.9954(1) 0.030(1) Uani ? ? C
O1 1.0856(1) -0.0956(1) 0.89174(9) 0.0291(8) Uani ? ? O
C34 1.0901(2) -0.1368(2) 0.8384(1) 0.033(1) Uani ? ? C
O2 1.0196(2) -0.1500(1) 0.8096(1) 0.051(1) Uani ? ? O
C35 1.1931(2) -0.1611(2) 0.8225(1) 0.031(1) Uani ? ? C
C36 1.2699(2) -0.1212(2) 0.8405(2) 0.037(1) Uani ? ? C
C37 1.3651(2) -0.1417(2) 0.8206(2) 0.044(2) Uani ? ? C
C38 1.3828(2) -0.2044(2) 0.7844(2) 0.055(2) Uani ? ? C
C39 1.3067(3) -0.2446(2) 0.7679(2) 0.066(2) Uani ? ? C
C40 1.2116(3) -0.2227(2) 0.7856(2) 0.055(2) Uani ? ? C
C41 1.0171(2) 0.4136(2) 0.7583(1) 0.025(1) Uani ? ? C
C42 1.0541(2) 0.4311(2) 0.6851(1) 0.029(1) Uani ? ? C
C43 1.1005(2) 0.5071(2) 0.6503(1) 0.031(1) Uani ? ? C
C44 1.1120(2) 0.5674(2) 0.6866(2) 0.033(1) Uani ? ? C
C45 1.0766(2) 0.5492(2) 0.7606(1) 0.036(1) Uani ? ? C
C46 1.0302(2) 0.4740(2) 0.7955(1) 0.030(1) Uani ? ? C
C47 1.1636(3) 0.6492(2) 0.6478(2) 0.052(2) Uani ? ? C
C48 0.5585(2) 0.3273(2) 0.9371(1) 0.029(1) Uani ? ? C
C49 0.5101(2) 0.3893(2) 0.8783(1) 0.037(1) Uani ? ? C
C50 0.4349(2) 0.4443(2) 0.8918(2) 0.040(2) Uani ? ? C
C51 0.4036(2) 0.4377(2) 0.9644(2) 0.042(1) Uani ? ? C
C52 0.4514(3) 0.3757(2) 1.0217(2) 0.051(2) Uani ? ? C
C53 0.5279(2) 0.3221(2) 1.0094(2) 0.041(2) Uani ? ? C
C54 0.3194(3) 0.4966(2) 0.9791(2) 0.067(2) Uani ? ? C
NI2 1.34950(2) 0.34158(2) 0.58895(2) 0.0209(1) Uani ? ? Ni
N5 1.4594(1) 0.3172(1) 0.6473(1) 0.024(1) Uani ? ? N
C55 1.5078(2) 0.3847(2) 0.6519(1) 0.025(1) Uani ? ? C
C56 1.5909(2) 0.3530(2) 0.6970(1) 0.028(1) Uani ? ? C
C57 1.5920(2) 0.2638(2) 0.7186(1) 0.027(1) Uani ? ? C
C58 1.5090(2) 0.2406(2) 0.6878(1) 0.024(1) Uani ? ? C
C59 1.4751(2) 0.1604(2) 0.6913(1) 0.025(1) Uani ? ? C
C60 1.3882(2) 0.1536(2) 0.6577(1) 0.025(1) Uani ? ? C
C61 1.3446(2) 0.0743(2) 0.6624(1) 0.032(1) Uani ? ? C
C62 1.2632(2) 0.0956(2) 0.6207(2) 0.031(1) Uani ? ? C
C63 1.2550(2) 0.1880(2) 0.5897(1) 0.028(1) Uani ? ? C
N6 1.3293(1) 0.2235(1) 0.6134(1) 0.0243(9) Uani ? ? N
C64 1.1807(2) 0.2392(2) 0.5421(1) 0.027(1) Uani ? ? C
C65 1.1717(2) 0.3290(2) 0.5177(1) 0.027(1) Uani ? ? C
C66 1.0941(2) 0.3831(2) 0.4748(1) 0.031(1) Uani ? ? C
C67 1.1155(2) 0.4667(2) 0.4594(1) 0.030(1) Uani ? ? C
C68 1.2089(2) 0.4680(1) 0.4898(1) 0.023(1) Uani ? ? C
N7 1.2406(1) 0.3829(1) 0.5283(1) 0.0235(9) Uani ? ? N
C69 1.2616(2) 0.5429(1) 0.4853(1) 0.024(1) Uani ? ? C
C70 1.3431(2) 0.5304(2) 0.5294(1) 0.024(1) Uani ? ? C
C71 1.3962(2) 0.5993(2) 0.5395(1) 0.025(1) Uani ? ? C
C72 1.4714(2) 0.5539(2) 0.5908(1) 0.026(1) Uani ? ? C
C73 1.4617(2) 0.4661(2) 0.6084(1) 0.026(1) Uani ? ? C
N8 1.3811(1) 0.4529(1) 0.5721(1) 0.0243(9) Uani ? ? N
C74 1.2379(2) 0.6328(2) 0.4401(1) 0.027(1) Uani ? ? C
C75 1.1750(2) 0.6566(2) 0.3788(1) 0.031(1) Uani ? ? C
C76 1.1536(2) 0.7420(2) 0.3370(1) 0.033(1) Uani ? ? C
C77 1.1950(2) 0.8109(2) 0.3519(1) 0.032(1) Uani ? ? C
C78 1.2611(2) 0.7895(2) 0.4090(1) 0.029(1) Uani ? ? C
C79 1.2848(2) 0.7023(2) 0.4538(1) 0.026(1) Uani ? ? C
C80 1.1704(2) 0.9038(2) 0.3048(2) 0.044(2) Uani ? ? C
C81 1.3620(2) 0.6855(2) 0.5066(1) 0.024(1) Uani ? ? C
C82 1.4020(2) 0.7575(2) 0.5267(1) 0.024(1) Uani ? ? C
C83 1.3409(2) 0.8119(2) 0.5564(1) 0.033(1) Uani ? ? C
C84 1.3776(2) 0.8787(2) 0.5758(2) 0.044(1) Uani ? ? C
C85 1.4748(3) 0.8929(2) 0.5652(2) 0.050(2) Uani ? ? C
C86 1.5362(2) 0.8402(2) 0.5359(2) 0.047(2) Uani ? ? C
C87 1.4999(2) 0.7725(2) 0.5171(1) 0.034(1) Uani ? ? C
O3 1.5490(1) 0.5880(1) 0.61450(9) 0.0287(8) Uani ? ? O
C88 1.5361(2) 0.6063(2) 0.6804(1) 0.030(1) Uani ? ? C
O4 1.4594(2) 0.6021(1) 0.7135(1) 0.055(1) Uani ? ? O
C89 1.6280(2) 0.6295(2) 0.7042(1) 0.028(1) Uani ? ? C
C90 1.6290(2) 0.6390(2) 0.7745(2) 0.046(1) Uani ? ? C
C91 1.7154(3) 0.6577(2) 0.8007(2) 0.052(2) Uani ? ? C
C92 1.7982(2) 0.6696(2) 0.7557(2) 0.045(1) Uani ? ? C
C93 1.7973(2) 0.6591(2) 0.6869(2) 0.044(2) Uani ? ? C
C94 1.7120(2) 0.6383(2) 0.6607(1) 0.039(1) Uani ? ? C
C95 1.5328(2) 0.0798(2) 0.7320(1) 0.028(1) Uani ? ? C
C96 1.5591(2) 0.0630(2) 0.8063(1) 0.032(1) Uani ? ? C
C97 1.6167(2) -0.0109(2) 0.8424(2) 0.043(2) Uani ? ? C
C98 1.6519(2) -0.0693(2) 0.8055(2) 0.047(2) Uani ? ? C
C99 1.6252(2) -0.0531(2) 0.7323(2) 0.049(2) Uani ? ? C
C100 1.5677(2) 0.0199(2) 0.6952(1) 0.038(1) Uani ? ? C
C101 1.7192(3) -0.1463(3) 0.8451(2) 0.093(2) Uani ? ? C
C102 1.1125(2) 0.1915(2) 0.5112(1) 0.026(1) Uani ? ? C
C103 1.1478(2) 0.1553(2) 0.4563(2) 0.043(1) Uani ? ? C
C104 1.0858(2) 0.1168(2) 0.4209(2) 0.049(2) Uani ? ? C
C105 0.9883(2) 0.1126(2) 0.4411(2) 0.034(1) Uani ? ? C
C106 0.9207(2) 0.0724(2) 0.4017(2) 0.055(2) Uani ? ? C
C107 0.9543(2) 0.1457(2) 0.4969(2) 0.040(1) Uani ? ? C
C108 1.0156(2) 0.1853(2) 0.5317(2) 0.039(1) Uani ? ? C
H1 1.1543 0.0979 0.7850 0.0385 Uiso calc C2 H
H2 1.1431 0.2605 0.7421 0.0383 Uiso calc C3 H
H3 0.8393 0.4840 0.7894 0.0416 Uiso calc C7 H
H4 0.6796 0.4547 0.8535 0.0432 Uiso calc C8 H
H5 0.5056 0.1551 1.0008 0.0407 Uiso calc C12 H
H6 0.5667 0.0009 1.0455 0.0383 Uiso calc C13 H
H7 0.6403 -0.0905 1.1216 0.0429 Uiso calc C23 H
H8 0.6164 -0.2280 1.1995 0.0451 Uiso calc C24 H
H9 0.8321 -0.3269 1.0931 0.0386 Uiso calc C26 H
H10 0.6601 -0.3771 1.2469 0.0528 Uiso calc C27 H
H11 0.7014 -0.4225 1.1896 0.0528 Uiso calc C27 H
H12 0.7714 -0.3977 1.2408 0.0528 Uiso calc C27 H
H13 0.8328 -0.3066 0.9481 0.0377 Uiso calc C29 H
H14 0.9191 -0.4210 0.9187 0.0489 Uiso calc C30 H
H15 1.0867 -0.4444 0.9380 0.0501 Uiso calc C31 H
H16 1.1665 -0.3548 0.9876 0.0452 Uiso calc C32 H
H17 1.0814 -0.2383 1.0145 0.0388 Uiso calc C33 H
H18 1.2574 -0.0797 0.8664 0.0490 Uiso calc C36 H
H19 1.4175 -0.1132 0.8315 0.0627 Uiso calc C37 H
H20 1.4476 -0.2192 0.7712 0.0757 Uiso calc C38 H
H21 1.3194 -0.2880 0.7440 0.0822 Uiso calc C39 H
H22 1.1593 -0.2498 0.7727 0.0678 Uiso calc C40 H
H23 1.0474 0.3906 0.6588 0.0371 Uiso calc C42 H
H24 1.1250 0.5180 0.6002 0.0413 Uiso calc C43 H
H25 1.0848 0.5891 0.7871 0.0455 Uiso calc C45 H
H26 1.0066 0.4630 0.8458 0.0392 Uiso calc C46 H
H27 1.1650 0.6831 0.6807 0.0690 Uiso calc C47 H
H28 1.2284 0.6339 0.6347 0.0690 Uiso calc C47 H
H29 1.1301 0.6820 0.6036 0.0690 Uiso calc C47 H
H30 0.5289 0.3940 0.8279 0.0485 Uiso calc C49 H
H31 0.4044 0.4873 0.8507 0.0542 Uiso calc C50 H
H32 0.4308 0.3695 1.0720 0.0673 Uiso calc C52 H
H33 0.5601 0.2812 1.0509 0.0548 Uiso calc C53 H
H34 0.3080 0.4830 1.0318 0.0869 Uiso calc C54 H
H35 0.3351 0.5558 0.9585 0.0869 Uiso calc C54 H
H36 0.2626 0.4879 0.9563 0.0869 Uiso calc C54 H
H37 1.6366 0.3868 0.7097 0.0341 Uiso calc C56 H
H38 1.6395 0.2241 0.7488 0.0340 Uiso calc C57 H
H39 1.3685 0.0170 0.6899 0.0425 Uiso calc C61 H
H40 1.2200 0.0562 0.6135 0.0417 Uiso calc C62 H
H41 1.0375 0.3635 0.4598 0.0392 Uiso calc C66 H
H42 1.0757 0.5165 0.4329 0.0391 Uiso calc C67 H
H43 1.1463 0.6119 0.3658 0.0393 Uiso calc C75 H
H44 1.1096 0.7547 0.2969 0.0435 Uiso calc C76 H
H45 1.2921 0.8351 0.4186 0.0372 Uiso calc C78 H
H46 1.2046 0.9420 0.3224 0.0594 Uiso calc C80 H
H47 1.1889 0.9112 0.2538 0.0594 Uiso calc C80 H
H48 1.1024 0.9169 0.3084 0.0594 Uiso calc C80 H
H49 1.2733 0.8029 0.5632 0.0425 Uiso calc C83 H
H50 1.3355 0.9148 0.5964 0.0564 Uiso calc C84 H
H51 1.4998 0.9391 0.5782 0.0635 Uiso calc C85 H
H52 1.6036 0.8502 0.5286 0.0595 Uiso calc C86 H
H53 1.5428 0.7361 0.4973 0.0437 Uiso calc C87 H
H54 1.5713 0.6329 0.8050 0.0562 Uiso calc C90 H
H55 1.7169 0.6623 0.8499 0.0641 Uiso calc C91 H
H56 1.8559 0.6851 0.7728 0.0567 Uiso calc C92 H
H57 1.8549 0.6659 0.6564 0.0556 Uiso calc C93 H
H58 1.7122 0.6303 0.6128 0.0487 Uiso calc C94 H
H59 1.5373 0.1026 0.8324 0.0416 Uiso calc C96 H
H60 1.6325 -0.0219 0.8934 0.0571 Uiso calc C97 H
H61 1.6471 -0.0933 0.7067 0.0621 Uiso calc C99 H
H62 1.5515 0.0299 0.6444 0.0475 Uiso calc C100 H
H63 1.7365 -0.1796 0.8124 0.1245 Uiso calc C101 H
H64 1.7763 -0.1262 0.8589 0.1245 Uiso calc C101 H
H65 1.6874 -0.1816 0.8890 0.1245 Uiso calc C101 H
H66 1.2150 0.1568 0.4427 0.0524 Uiso calc C103 H
H67 1.1109 0.0936 0.3828 0.0594 Uiso calc C104 H
H68 0.8877 0.1416 0.5123 0.0547 Uiso calc C107 H
H69 0.9899 0.2083 0.5699 0.0486 Uiso calc C108 H
H70 0.9566 0.0531 0.3649 0.0707 Uiso calc C106 H
H71 0.8922 0.0243 0.4375 0.0707 Uiso calc C106 H
H72 0.8709 0.1148 0.3780 0.0707 Uiso calc C106 H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
NI1 0.0187(1) 0.0188(1) 0.0249(1) 0.0014(1) -0.0004(1) -0.0089(1) Ni
N1 0.022(1) 0.0200(9) 0.0255(9) 0.0005(8) -0.0007(8) -0.0071(7) N
C1 0.023(1) 0.025(1) 0.029(1) 0.002(1) -0.002(1) -0.0107(8) C
C2 0.024(1) 0.029(1) 0.035(1) 0.002(1) 0.003(1) -0.0112(9) C
C3 0.028(1) 0.031(1) 0.030(1) -0.005(1) 0.003(1) -0.0103(9) C
C4 0.024(1) 0.027(1) 0.026(1) -0.003(1) -0.0008(9) -0.0107(8) C
C5 0.028(1) 0.022(1) 0.023(1) -0.002(1) -0.0041(9) -0.0068(8) C
C6 0.031(1) 0.023(1) 0.022(1) 0.002(1) -0.006(1) -0.0051(9) C
C7 0.037(1) 0.021(1) 0.034(1) 0.003(1) 0.000(1) -0.004(1) C
C8 0.036(1) 0.023(1) 0.039(1) 0.006(1) -0.001(1) -0.009(1) C
C9 0.027(1) 0.026(1) 0.030(1) 0.004(1) -0.004(1) -0.0114(9) C
N2 0.022(1) 0.0228(9) 0.0288(9) 0.0009(8) -0.0016(8) -0.0102(7) N
C10 0.022(1) 0.029(1) 0.029(1) 0.006(1) -0.0027(9) -0.0132(8) C
C11 0.019(1) 0.029(1) 0.030(1) 0.001(1) -0.0012(9) -0.0136(8) C
C12 0.021(1) 0.032(1) 0.042(1) 0.005(1) -0.001(1) -0.015(1) C
C13 0.022(1) 0.028(1) 0.039(1) -0.002(1) 0.001(1) -0.0123(9) C
C14 0.021(1) 0.030(1) 0.026(1) 0.000(1) -0.0008(9) -0.0132(8) C
N3 0.020(1) 0.0245(9) 0.0297(9) 0.0021(8) -0.0019(8) -0.0126(7) N
C15 0.022(1) 0.028(1) 0.027(1) 0.001(1) -0.0013(9) -0.0130(8) C
C16 0.024(1) 0.022(1) 0.027(1) -0.0020(9) 0.0005(9) -0.0104(8) C
N4 0.023(1) 0.0231(9) 0.033(1) 0.0016(8) 0.0036(8) -0.0108(7) N
C17 0.022(1) 0.028(1) 0.031(1) -0.000(1) 0.003(1) -0.0115(9) C
C18 0.020(1) 0.029(1) 0.030(1) 0.004(1) 0.0007(9) -0.0144(8) C
C19 0.023(1) 0.023(1) 0.026(1) 0.001(1) -0.0002(9) -0.0108(8) C
C20 0.023(1) 0.024(1) 0.025(1) 0.003(1) -0.0049(9) -0.0097(8) C
C21 0.025(1) 0.027(1) 0.026(1) 0.000(1) -0.0036(9) -0.0108(8) C
C22 0.023(1) 0.027(1) 0.028(1) 0.001(1) -0.0034(9) -0.0099(9) C
C23 0.026(1) 0.035(1) 0.038(1) 0.001(1) 0.004(1) -0.013(1) C
C24 0.027(1) 0.040(1) 0.033(1) -0.001(1) 0.006(1) -0.007(1) C
C25 0.028(1) 0.034(1) 0.032(1) -0.002(1) -0.004(1) -0.005(1) C
C26 0.031(1) 0.027(1) 0.030(1) 0.002(1) -0.005(1) -0.0077(9) C
C27 0.036(2) 0.036(2) 0.042(2) -0.005(1) -0.000(1) -0.000(1) C
C28 0.027(1) 0.020(1) 0.024(1) 0.002(1) -0.002(1) -0.0064(8) C
C29 0.031(1) 0.024(1) 0.034(1) 0.002(1) -0.007(1) -0.0097(9) C
C30 0.051(2) 0.026(1) 0.040(1) 0.001(1) -0.006(1) -0.0173(9) C
C31 0.050(2) 0.026(1) 0.039(1) 0.010(1) 0.004(1) -0.013(1) C
C32 0.032(1) 0.035(1) 0.035(1) 0.010(1) -0.005(1) -0.010(1) C
C33 0.029(1) 0.031(1) 0.030(1) 0.002(1) -0.004(1) -0.0118(9) C
O1 0.0243(9) 0.0279(8) 0.0365(8) 0.0036(7) 0.0031(7) -0.0161(6) O
C34 0.036(1) 0.034(1) 0.031(1) 0.003(1) 0.002(1) -0.0129(9) C
O2 0.039(1) 0.068(1) 0.049(1) 0.000(1) -0.0042(9) -0.0340(8) O
C35 0.035(1) 0.032(1) 0.026(1) 0.006(1) 0.005(1) -0.0091(9) C
C36 0.037(2) 0.038(1) 0.035(1) 0.006(1) 0.003(1) -0.009(1) C
C37 0.033(2) 0.064(2) 0.041(2) 0.003(2) 0.003(1) -0.010(1) C
C38 0.047(2) 0.078(2) 0.045(2) 0.027(2) 0.006(1) -0.021(1) C
C39 0.060(2) 0.075(2) 0.063(2) 0.020(2) 0.012(1) -0.042(1) C
C40 0.056(2) 0.057(2) 0.054(2) 0.006(2) 0.003(1) -0.034(1) C
C41 0.028(1) 0.022(1) 0.025(1) 0.000(1) -0.002(1) -0.0055(9) C
C42 0.029(1) 0.028(1) 0.030(1) 0.001(1) -0.004(1) -0.0096(9) C
C43 0.033(1) 0.035(1) 0.026(1) -0.004(1) 0.002(1) -0.008(1) C
C44 0.036(1) 0.027(1) 0.035(1) -0.006(1) 0.001(1) -0.007(1) C
C45 0.044(2) 0.028(1) 0.038(1) -0.008(1) 0.000(1) -0.0154(9) C
C46 0.038(1) 0.029(1) 0.025(1) -0.005(1) 0.002(1) -0.0096(9) C
C47 0.066(2) 0.042(2) 0.051(2) -0.024(2) 0.014(2) -0.012(1) C
C48 0.025(1) 0.028(1) 0.034(1) 0.004(1) 0.000(1) -0.0128(9) C
C49 0.034(1) 0.046(1) 0.034(1) 0.010(1) -0.002(1) -0.017(1) C
C50 0.031(1) 0.040(1) 0.053(2) 0.013(1) -0.011(1) -0.014(1) C
C51 0.033(2) 0.040(1) 0.057(1) 0.008(1) 0.004(1) -0.026(1) C
C52 0.054(2) 0.061(2) 0.041(1) 0.010(2) 0.010(1) -0.022(1) C
C53 0.043(2) 0.045(2) 0.035(1) 0.010(1) 0.002(1) -0.011(1) C
C54 0.060(2) 0.061(2) 0.081(2) 0.023(2) 0.014(2) -0.033(1) C
NI2 0.0214(1) 0.0180(1) 0.0237(1) -0.0032(1) -0.0039(1) -0.0094(1) Ni
N5 0.025(1) 0.0217(9) 0.0273(9) -0.0016(8) -0.0032(8) -0.0093(7) N
C55 0.024(1) 0.025(1) 0.026(1) -0.0051(9) -0.0016(9) -0.0131(8) C
C56 0.024(1) 0.033(1) 0.027(1) -0.004(1) -0.0013(9) -0.0162(8) C
C57 0.028(1) 0.028(1) 0.026(1) -0.000(1) -0.0040(9) -0.0124(8) C
C58 0.026(1) 0.026(1) 0.022(1) 0.000(1) -0.0021(9) -0.0083(8) C
C59 0.027(1) 0.027(1) 0.022(1) -0.001(1) -0.0003(9) -0.0083(8) C
C60 0.030(1) 0.020(1) 0.026(1) -0.001(1) -0.003(1) -0.0071(8) C
C61 0.037(1) 0.024(1) 0.036(1) -0.006(1) -0.007(1) -0.005(1) C
C62 0.033(1) 0.020(1) 0.043(1) -0.007(1) -0.007(1) -0.0086(9) C
C63 0.028(1) 0.027(1) 0.031(1) -0.003(1) -0.004(1) -0.0132(8) C
N6 0.026(1) 0.0213(9) 0.0258(9) -0.0045(8) -0.0035(8) -0.0083(7) N
C64 0.023(1) 0.028(1) 0.031(1) -0.006(1) -0.002(1) -0.0108(9) C
C65 0.024(1) 0.026(1) 0.030(1) -0.004(1) -0.0046(9) -0.0130(8) C
C66 0.025(1) 0.030(1) 0.039(1) -0.002(1) -0.009(1) -0.0160(9) C
C67 0.029(1) 0.027(1) 0.036(1) 0.001(1) -0.009(1) -0.0105(9) C
C68 0.026(1) 0.021(1) 0.023(1) -0.0031(9) -0.0024(9) -0.0098(8) C
N7 0.023(1) 0.0220(9) 0.0258(9) -0.0042(8) -0.0017(8) -0.0108(7) N
C69 0.028(1) 0.022(1) 0.022(1) -0.003(1) 0.0018(9) -0.0109(8) C
C70 0.024(1) 0.022(1) 0.025(1) -0.001(1) -0.0001(9) -0.0107(8) C
C71 0.027(1) 0.023(1) 0.025(1) -0.0050(9) 0.0011(9) -0.0136(7) C
C72 0.022(1) 0.027(1) 0.028(1) -0.0060(9) -0.0004(9) -0.0156(8) C
C73 0.025(1) 0.027(1) 0.025(1) -0.006(1) -0.0010(9) -0.0130(8) C
N8 0.026(1) 0.0198(9) 0.0281(9) -0.0038(8) -0.0033(8) -0.0092(7) N
C74 0.026(1) 0.026(1) 0.027(1) -0.003(1) -0.0011(9) -0.0129(8) C
C75 0.034(1) 0.027(1) 0.032(1) -0.006(1) -0.006(1) -0.0113(9) C
C76 0.034(1) 0.034(1) 0.032(1) -0.003(1) -0.010(1) -0.008(1) C
C77 0.037(1) 0.028(1) 0.030(1) -0.002(1) -0.004(1) -0.007(1) C
C78 0.036(1) 0.024(1) 0.028(1) -0.008(1) 0.001(1) -0.0100(9) C
C79 0.029(1) 0.027(1) 0.024(1) -0.003(1) 0.0017(9) -0.0120(8) C
C80 0.057(2) 0.032(1) 0.046(2) -0.009(1) -0.016(1) -0.005(1) C
C81 0.028(1) 0.021(1) 0.024(1) -0.005(1) 0.0030(9) -0.0104(8) C
C82 0.033(1) 0.018(1) 0.022(1) -0.006(1) -0.003(1) -0.0056(8) C
C83 0.038(1) 0.025(1) 0.038(1) -0.003(1) -0.003(1) -0.0137(9) C
C84 0.058(2) 0.030(1) 0.050(1) -0.003(1) -0.003(1) -0.023(1) C
C85 0.069(2) 0.035(1) 0.053(1) -0.017(1) -0.008(1) -0.024(1) C
C86 0.043(2) 0.047(2) 0.050(2) -0.018(1) -0.003(1) -0.017(1) C
C87 0.038(1) 0.030(1) 0.035(1) -0.007(1) -0.003(1) -0.012(1) C
O3 0.0279(9) 0.0315(8) 0.0269(7) -0.0102(7) -0.0023(7) -0.0154(6) O
C88 0.035(1) 0.026(1) 0.030(1) -0.003(1) -0.004(1) -0.0145(8) C
O4 0.040(1) 0.085(1) 0.0486(9) -0.015(1) 0.0092(9) -0.0434(8) O
C89 0.034(1) 0.022(1) 0.028(1) -0.003(1) -0.006(1) -0.0105(8) C
C90 0.049(2) 0.053(2) 0.037(1) -0.008(1) -0.002(1) -0.025(1) C
C91 0.061(2) 0.058(2) 0.040(1) -0.011(1) -0.014(1) -0.027(1) C
C92 0.047(2) 0.038(1) 0.050(1) -0.008(1) -0.019(1) -0.015(1) C
C93 0.038(2) 0.048(2) 0.045(1) -0.011(1) -0.007(1) -0.016(1) C
C94 0.040(1) 0.043(1) 0.036(1) -0.012(1) -0.004(1) -0.019(1) C
C95 0.027(1) 0.025(1) 0.032(1) -0.002(1) -0.005(1) -0.0093(9) C
C96 0.037(1) 0.030(1) 0.030(1) -0.002(1) -0.005(1) -0.0098(9) C
C97 0.054(2) 0.034(1) 0.042(1) -0.001(1) -0.022(1) -0.008(1) C
C98 0.060(2) 0.026(1) 0.066(2) 0.011(1) -0.031(1) -0.017(1) C
C99 0.056(2) 0.032(1) 0.064(2) 0.012(1) -0.022(1) -0.029(1) C
C100 0.045(2) 0.032(1) 0.038(1) 0.003(1) -0.013(1) -0.0176(9) C
C101 0.130(3) 0.057(2) 0.108(2) 0.047(2) -0.076(2) -0.038(2) C
C102 0.026(1) 0.020(1) 0.035(1) -0.004(1) -0.008(1) -0.0072(9) C
C103 0.033(1) 0.048(1) 0.049(1) -0.013(1) 0.002(1) -0.026(1) C
C104 0.052(2) 0.046(1) 0.050(1) -0.015(1) -0.003(1) -0.027(1) C
C105 0.037(1) 0.023(1) 0.048(1) -0.003(1) -0.015(1) -0.009(1) C
C106 0.057(2) 0.041(2) 0.070(2) -0.008(1) -0.030(1) -0.020(1) C
C107 0.027(1) 0.038(1) 0.065(2) -0.006(1) -0.006(1) -0.019(1) C
C108 0.029(1) 0.039(1) 0.052(1) -0.004(1) -0.001(1) -0.025(1) C

# 10. MOLECULAR GEOMETRY

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 N1 1.854(2) . . ?
NI1 N2 1.858(2) . . ?
NI1 N3 1.881(2) . . ?
NI1 N4 1.806(2) . . ?
N1 C1 1.358(3) . . ?
N1 C4 1.373(3) . . ?
C1 C2 1.415(4) . . ?
C1 C17 1.435(4) . . ?
C2 C3 1.365(4) . . ?
C3 C4 1.432(4) . . ?
C4 C5 1.399(4) . . ?
C5 C6 1.408(4) . . ?
C5 C41 1.485(4) . . ?
C6 C7 1.426(4) . . ?
C6 N2 1.396(4) . . ?
C7 C8 1.345(4) . . ?
C8 C9 1.427(4) . . ?
C9 N2 1.371(3) . . ?
C9 C10 1.420(4) . . ?
C10 C11 1.381(4) . . ?
C10 C48 1.498(3) . . ?
C11 C12 1.430(4) . . ?
C11 N3 1.398(3) . . ?
C12 C13 1.347(4) . . ?
C13 C14 1.443(4) . . ?
C14 N3 1.374(4) . . ?
C14 C15 1.447(4) . . ?
C15 C16 1.384(4) . . ?
C15 C22 1.454(4) . . ?
C16 N4 1.342(3) . . ?
C16 C19 1.445(3) . . ?
N4 C17 1.400(3) . . ?
C17 C18 1.358(4) . . ?
C18 C19 1.449(4) . . ?
C18 O1 1.395(3) . . ?
C19 C20 1.384(4) . . ?
C20 C21 1.446(4) . . ?
C20 C28 1.496(3) . . ?
C21 C22 1.443(4) . . ?
C21 C26 1.413(4) . . ?
C22 C23 1.409(4) . . ?
C23 C24 1.364(4) . . ?
C24 C25 1.407(4) . . ?
C25 C26 1.379(4) . . ?
C25 C27 1.495(4) . . ?
C28 C29 1.390(4) . . ?
C28 C33 1.390(4) . . ?
C29 C30 1.379(4) . . ?
C30 C31 1.388(4) . . ?
C31 C32 1.374(5) . . ?
C32 C33 1.381(4) . . ?
O1 C34 1.367(3) . . ?
C34 O2 1.198(4) . . ?
C34 C35 1.487(4) . . ?
C35 C36 1.389(5) . . ?
C35 C40 1.389(4) . . ?
C36 C37 1.392(4) . . ?
C37 C38 1.392(5) . . ?
C38 C39 1.373(6) . . ?
C39 C40 1.385(5) . . ?
C41 C42 1.392(4) . . ?
C41 C46 1.398(4) . . ?
C42 C43 1.386(4) . . ?
C43 C44 1.381(4) . . ?
C44 C45 1.396(4) . . ?
C44 C47 1.506(5) . . ?
C45 C46 1.376(4) . . ?
C48 C49 1.392(4) . . ?
C48 C53 1.380(4) . . ?
C49 C50 1.384(4) . . ?
C50 C51 1.382(5) . . ?
C51 C52 1.371(5) . . ?
C51 C54 1.519(4) . . ?
C52 C53 1.374(4) . . ?
NI2 N5 1.854(2) . . ?
NI2 N6 1.860(2) . . ?
NI2 N7 1.876(2) . . ?
NI2 N8 1.813(2) . . ?
N5 C55 1.352(3) . . ?
N5 C58 1.380(3) . . ?
C55 C56 1.420(4) . . ?
C55 C73 1.431(4) . . ?
C56 C57 1.371(4) . . ?
C57 C58 1.432(4) . . ?
C58 C59 1.395(4) . . ?
C59 C60 1.406(4) . . ?
C59 C95 1.479(4) . . ?
C60 C61 1.436(4) . . ?
C60 N6 1.399(3) . . ?
C61 C62 1.357(4) . . ?
C62 C63 1.421(4) . . ?
C63 N6 1.369(3) . . ?
C63 C64 1.421(4) . . ?
C64 C65 1.377(4) . . ?
C64 C102 1.506(4) . . ?
C65 C66 1.433(4) . . ?
C65 N7 1.399(3) . . ?
C66 C67 1.346(4) . . ?
C67 C68 1.436(4) . . ?
C68 N7 1.385(3) . . ?
C68 C69 1.438(4) . . ?
C69 C70 1.391(4) . . ?
C69 C74 1.455(4) . . ?
C70 C71 1.446(4) . . ?
C70 N8 1.339(3) . . ?
C71 C72 1.438(4) . . ?
C71 C81 1.390(4) . . ?
C72 C73 1.370(4) . . ?
C72 O3 1.391(3) . . ?
C73 N8 1.395(3) . . ?
C74 C75 1.410(4) . . ?
C74 C79 1.436(4) . . ?
C75 C76 1.373(4) . . ?
C76 C77 1.400(4) . . ?
C77 C78 1.380(4) . . ?
C77 C80 1.506(4) . . ?
C78 C79 1.417(4) . . ?
C79 C81 1.440(4) . . ?
C81 C82 1.486(4) . . ?
C82 C83 1.398(4) . . ?
C82 C87 1.383(4) . . ?
C83 C84 1.383(4) . . ?
C84 C85 1.370(5) . . ?
C85 C86 1.377(5) . . ?
C86 C87 1.388(4) . . ?
O3 C88 1.362(3) . . ?
C88 O4 1.196(3) . . ?
C88 C89 1.477(4) . . ?
C89 C90 1.378(4) . . ?
C89 C94 1.374(4) . . ?
C90 C91 1.399(5) . . ?
C91 C92 1.375(5) . . ?
C92 C93 1.356(4) . . ?
C93 C94 1.398(4) . . ?
C95 C96 1.393(4) . . ?
C95 C100 1.407(4) . . ?
C96 C97 1.383(4) . . ?
C97 C98 1.388(5) . . ?
C98 C99 1.378(5) . . ?
C98 C101 1.506(5) . . ?
C99 C100 1.377(4) . . ?
C102 C103 1.392(4) . . ?
C102 C108 1.375(4) . . ?
C103 C104 1.400(4) . . ?
C104 C105 1.379(5) . . ?
C105 C106 1.518(4) . . ?
C105 C107 1.371(4) . . ?
C107 C108 1.397(4) . . ?

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
? ? ? ? ? ?

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
N1 NI1 N2 91.1(1) . . . ?
N1 NI1 N3 172.36(9) . . . ?
N1 NI1 N4 82.3(1) . . . ?
N2 NI1 N3 96.5(1) . . . ?
N2 NI1 N4 173.3(1) . . . ?
N3 NI1 N4 90.0(1) . . . ?
NI1 N1 C1 118.3(2) . . . ?
NI1 N1 C4 133.8(2) . . . ?
C1 N1 C4 108.0(2) . . . ?
N1 C1 C2 109.8(2) . . . ?
N1 C1 C17 110.6(2) . . . ?
C2 C1 C17 139.6(3) . . . ?
C1 C2 C3 106.6(2) . . . ?
C2 C3 C4 107.8(3) . . . ?
N1 C4 C3 107.8(2) . . . ?
N1 C4 C5 119.8(2) . . . ?
C3 C4 C5 132.5(3) . . . ?
C4 C5 C6 122.1(3) . . . ?
C4 C5 C41 120.2(2) . . . ?
C6 C5 C41 117.8(2) . . . ?
C5 C6 C7 125.6(3) . . . ?
C5 C6 N2 125.9(2) . . . ?
C7 C6 N2 108.5(2) . . . ?
C6 C7 C8 107.7(3) . . . ?
C7 C8 C9 108.1(2) . . . ?
C8 C9 N2 109.0(3) . . . ?
C8 C9 C10 127.6(2) . . . ?
N2 C9 C10 123.4(2) . . . ?
NI1 N2 C6 126.8(2) . . . ?
NI1 N2 C9 126.4(2) . . . ?
C6 N2 C9 106.8(2) . . . ?
C9 C10 C11 124.4(2) . . . ?
C9 C10 C48 116.4(2) . . . ?
C11 C10 C48 119.1(3) . . . ?
C10 C11 C12 126.9(2) . . . ?
C10 C11 N3 124.9(3) . . . ?
C12 C11 N3 108.2(2) . . . ?
C11 C12 C13 108.1(2) . . . ?
C12 C13 C14 107.8(3) . . . ?
C13 C14 N3 108.4(2) . . . ?
C13 C14 C15 127.0(3) . . . ?
N3 C14 C15 124.4(2) . . . ?
NI1 N3 C11 123.7(2) . . . ?
NI1 N3 C14 128.6(2) . . . ?
C11 N3 C14 107.3(2) . . . ?
C14 C15 C16 118.0(3) . . . ?
C14 C15 C22 126.5(2) . . . ?
C16 C15 C22 115.4(2) . . . ?
C15 C16 N4 124.7(2) . . . ?
C15 C16 C19 125.3(3) . . . ?
N4 C16 C19 110.0(2) . . . ?
NI1 N4 C16 133.5(2) . . . ?
NI1 N4 C17 118.0(2) . . . ?
C16 N4 C17 108.5(2) . . . ?
C1 C17 N4 110.8(2) . . . ?
C1 C17 C18 139.8(3) . . . ?
N4 C17 C18 109.3(2) . . . ?
C17 C18 C19 108.5(2) . . . ?
C17 C18 O1 121.9(3) . . . ?
C19 C18 O1 129.0(2) . . . ?
C16 C19 C18 103.6(2) . . . ?
C16 C19 C20 119.0(2) . . . ?
C18 C19 C20 137.0(2) . . . ?
C19 C20 C21 117.8(2) . . . ?
C19 C20 C28 121.3(2) . . . ?
C21 C20 C28 120.9(2) . . . ?
C20 C21 C22 121.5(3) . . . ?
C20 C21 C26 119.5(2) . . . ?
C22 C21 C26 118.7(2) . . . ?
C15 C22 C21 119.5(2) . . . ?
C15 C22 C23 123.9(2) . . . ?
C21 C22 C23 116.4(3) . . . ?
C22 C23 C24 122.6(3) . . . ?
C23 C24 C25 122.1(3) . . . ?
C24 C25 C26 116.5(3) . . . ?
C24 C25 C27 120.2(3) . . . ?
C26 C25 C27 122.9(3) . . . ?
C21 C26 C25 123.5(3) . . . ?
C20 C28 C29 120.1(2) . . . ?
C20 C28 C33 120.7(2) . . . ?
C29 C28 C33 119.1(2) . . . ?
C28 C29 C30 120.6(3) . . . ?
C29 C30 C31 119.7(3) . . . ?
C30 C31 C32 120.1(3) . . . ?
C31 C32 C33 120.3(3) . . . ?
C28 C33 C32 120.2(3) . . . ?
C18 O1 C34 119.3(2) . . . ?
O1 C34 O2 123.3(3) . . . ?
O1 C34 C35 110.1(3) . . . ?
O2 C34 C35 126.5(3) . . . ?
C34 C35 C36 121.8(3) . . . ?
C34 C35 C40 118.4(3) . . . ?
C36 C35 C40 119.8(3) . . . ?
C35 C36 C37 120.2(3) . . . ?
C36 C37 C38 119.4(4) . . . ?
C37 C38 C39 120.1(3) . . . ?
C38 C39 C40 120.7(3) . . . ?
C35 C40 C39 119.7(4) . . . ?
C5 C41 C42 121.7(2) . . . ?
C5 C41 C46 120.4(2) . . . ?
C42 C41 C46 117.9(3) . . . ?
C41 C42 C43 120.4(3) . . . ?
C42 C43 C44 121.6(3) . . . ?
C43 C44 C45 118.0(3) . . . ?
C43 C44 C47 120.6(3) . . . ?
C45 C44 C47 121.4(3) . . . ?
C44 C45 C46 120.8(3) . . . ?
C41 C46 C45 121.2(3) . . . ?
C10 C48 C49 121.4(2) . . . ?
C10 C48 C53 120.9(3) . . . ?
C49 C48 C53 117.4(3) . . . ?
C48 C49 C50 121.2(3) . . . ?
C49 C50 C51 121.0(3) . . . ?
C50 C51 C52 117.1(3) . . . ?
C50 C51 C54 120.9(3) . . . ?
C52 C51 C54 122.0(3) . . . ?
C51 C52 C53 122.7(3) . . . ?
C48 C53 C52 120.5(3) . . . ?
N5 NI2 N6 91.4(1) . . . ?
N5 NI2 N7 171.9(1) . . . ?
N5 NI2 N8 82.1(1) . . . ?
N6 NI2 N7 96.72(9) . . . ?
N6 NI2 N8 173.43(9) . . . ?
N7 NI2 N8 89.8(1) . . . ?
NI2 N5 C55 118.4(2) . . . ?
NI2 N5 C58 133.3(2) . . . ?
C55 N5 C58 108.2(2) . . . ?
N5 C55 C56 110.0(2) . . . ?
N5 C55 C73 110.8(2) . . . ?
C56 C55 C73 139.2(2) . . . ?
C55 C56 C57 106.2(2) . . . ?
C56 C57 C58 108.2(2) . . . ?
N5 C58 C57 107.4(2) . . . ?
N5 C58 C59 120.1(2) . . . ?
C57 C58 C59 132.5(3) . . . ?
C58 C59 C60 122.4(2) . . . ?
C58 C59 C95 118.6(2) . . . ?
C60 C59 C95 119.0(2) . . . ?
C59 C60 C61 126.4(3) . . . ?
C59 C60 N6 125.7(2) . . . ?
C61 C60 N6 107.9(2) . . . ?
C60 C61 C62 108.1(2) . . . ?
C61 C62 C63 107.0(3) . . . ?
C62 C63 N6 110.2(2) . . . ?
C62 C63 C64 126.7(3) . . . ?
N6 C63 C64 123.0(3) . . . ?
NI2 N6 C60 126.9(2) . . . ?
NI2 N6 C63 126.4(2) . . . ?
C60 N6 C63 106.6(2) . . . ?
C63 C64 C65 124.7(3) . . . ?
C63 C64 C102 117.0(2) . . . ?
C65 C64 C102 118.0(2) . . . ?
C64 C65 C66 126.7(3) . . . ?
C64 C65 N7 124.9(2) . . . ?
C66 C65 N7 108.4(2) . . . ?
C65 C66 C67 107.8(2) . . . ?
C66 C67 C68 108.4(2) . . . ?
C67 C68 N7 108.2(2) . . . ?
C67 C68 C69 127.7(2) . . . ?
N7 C68 C69 124.0(2) . . . ?
NI2 N7 C65 123.7(2) . . . ?
NI2 N7 C68 129.2(2) . . . ?
C65 N7 C68 107.0(2) . . . ?
C68 C69 C70 118.1(2) . . . ?
C68 C69 C74 127.0(2) . . . ?
C70 C69 C74 114.9(2) . . . ?
C69 C70 C71 125.2(2) . . . ?
C69 C70 N8 125.0(2) . . . ?
C71 C70 N8 109.7(2) . . . ?
C70 C71 C72 104.1(2) . . . ?
C70 C71 C81 119.0(2) . . . ?
C72 C71 C81 136.6(2) . . . ?
C71 C72 C73 108.3(2) . . . ?
C71 C72 O3 128.6(2) . . . ?
C73 C72 O3 122.8(2) . . . ?
C55 C73 C72 140.1(2) . . . ?
C55 C73 N8 110.9(2) . . . ?
C72 C73 N8 109.1(2) . . . ?
NI2 N8 C70 133.4(2) . . . ?
NI2 N8 C73 117.8(2) . . . ?
C70 N8 C73 108.8(2) . . . ?
C69 C74 C75 123.3(2) . . . ?
C69 C74 C79 119.9(2) . . . ?
C75 C74 C79 116.6(3) . . . ?
C74 C75 C76 122.3(3) . . . ?
C75 C76 C77 121.8(3) . . . ?
C76 C77 C78 117.2(3) . . . ?
C76 C77 C80 120.4(3) . . . ?
C78 C77 C80 122.3(3) . . . ?
C77 C78 C79 122.8(3) . . . ?
C74 C79 C78 119.1(2) . . . ?
C74 C79 C81 121.8(2) . . . ?
C78 C79 C81 118.9(2) . . . ?
C71 C81 C79 117.7(2) . . . ?
C71 C81 C82 121.2(2) . . . ?
C79 C81 C82 121.1(2) . . . ?
C81 C82 C83 120.5(2) . . . ?
C81 C82 C87 121.3(2) . . . ?
C83 C82 C87 118.2(3) . . . ?
C82 C83 C84 120.8(3) . . . ?
C83 C84 C85 120.1(3) . . . ?
C84 C85 C86 120.1(3) . . . ?
C85 C86 C87 120.1(3) . . . ?
C82 C87 C86 120.8(3) . . . ?
C72 O3 C88 117.0(2) . . . ?
O3 C88 O4 122.7(3) . . . ?
O3 C88 C89 111.1(2) . . . ?
O4 C88 C89 126.2(3) . . . ?
C88 C89 C90 117.5(3) . . . ?
C88 C89 C94 122.8(2) . . . ?
C90 C89 C94 119.6(3) . . . ?
C89 C90 C91 119.6(3) . . . ?
C90 C91 C92 120.3(3) . . . ?
C91 C92 C93 119.8(3) . . . ?
C92 C93 C94 120.4(3) . . . ?
C89 C94 C93 120.1(3) . . . ?
C59 C95 C96 121.4(2) . . . ?
C59 C95 C100 120.7(2) . . . ?
C96 C95 C100 117.8(3) . . . ?
C95 C96 C97 120.6(3) . . . ?
C96 C97 C98 121.4(3) . . . ?
C97 C98 C99 118.0(3) . . . ?
C97 C98 C101 120.0(3) . . . ?
C99 C98 C101 122.0(3) . . . ?
C98 C99 C100 121.6(3) . . . ?
C95 C100 C99 120.5(3) . . . ?
C64 C102 C103 118.6(3) . . . ?
C64 C102 C108 123.3(3) . . . ?
C103 C102 C108 118.0(3) . . . ?
C102 C103 C104 121.1(3) . . . ?
C103 C104 C105 120.2(3) . . . ?
C104 C105 C106 120.2(3) . . . ?
C104 C105 C107 118.6(3) . . . ?
C106 C105 C107 121.1(3) . . . ?
C105 C107 C108 121.4(3) . . . ?
C102 C108 C107 120.6(3) . . . ?