#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/34/4113431.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_4113431
loop_
_publ_author_name
'Raid E. Haddad'
'Stéphanie Gazeau'
'Jacques Pécaut'
'Jean-Claude Marchon'
'Craig J. Medforth'
'John A. Shelnutt'
_publ_section_title
;
 Origin of the Red Shifts in the Optical Absorption Bands of Nonplanar
 Tetraalkylporphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1253
_journal_page_last               1268
_journal_paper_doi               10.1021/ja0280933
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C102.5 H135 N6 Ni1.5 O13.5'
_chemical_formula_weight         1755.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.7950(17)
_cell_length_b                   25.6061(18)
_cell_length_c                   43.291(3)
_cell_measurement_temperature    193(2)
_cell_volume                     23052(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.1694
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            38163
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_F_000             7536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.047(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         24672
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.367
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                10678
_reflns_number_total             24672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0280933_s2_2.cif
_cod_data_source_block           NiB10P_orthorhombic
_cod_original_cell_volume        23051(3)
_cod_original_formula_sum        'C102.50 H135 N6 Ni1.50 O13.50'
_cod_database_code               4113431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.258322(10) 0.199342(8) 0.106850(5) 0.04005(6) Uani 1 1 d .
O21 O 0.14745(7) 0.30480(7) 0.02641(3) 0.0894(6) Uani 1 1 d .
O22 O 0.09009(10) 0.37795(6) 0.03063(4) 0.1135(7) Uani 1 1 d .
O41 O 0.26005(7) 0.33363(5) 0.18893(3) 0.0715(5) Uani 1 1 d .
O42 O 0.22011(7) 0.41375(5) 0.18274(3) 0.0786(5) Uani 1 1 d .
O61 O 0.38032(15) 0.07622(7) 0.03350(4) 0.1768(12) Uani 1 1 d .
O62 O 0.43182(19) 0.00521(8) 0.04913(5) 0.3237(17) Uani 1 1 d .
O81 O 0.24410(7) 0.07913(5) 0.19666(3) 0.0804(5) Uani 1 1 d .
O82 O 0.28866(8) -0.00097(6) 0.19489(4) 0.0946(6) Uani 1 1 d .
N1 N 0.17524(7) 0.16923(5) 0.10562(3) 0.0507(5) Uani 1 1 d .
N2 N 0.22060(6) 0.26754(5) 0.10584(3) 0.0381(4) Uani 1 1 d .
N3 N 0.34141(6) 0.22886(5) 0.10545(3) 0.0394(4) Uani 1 1 d .
N4 N 0.29515(7) 0.13221(5) 0.10962(3) 0.0494(5) Uani 1 1 d .
C1 C 0.15824(10) 0.11994(7) 0.11371(5) 0.0678(7) Uani 1 1 d .
C2 C 0.09066(9) 0.11220(8) 0.10739(5) 0.0854(7) Uani 1 1 d .
H2 H 0.0662 0.0820 0.1123 0.102 Uiso 1 1 calc R
C3 C 0.06884(10) 0.15477(8) 0.09356(5) 0.0806(7) Uani 1 1 d .
H3 H 0.0273 0.1598 0.0849 0.097 Uiso 1 1 calc R
C4 C 0.12047(8) 0.19150(7) 0.09435(4) 0.0539(6) Uani 1 1 d .
C5 C 0.11375(8) 0.24378(7) 0.08798(4) 0.0507(6) Uani 1 1 d .
C6 C 0.15963(8) 0.27995(6) 0.09698(4) 0.0393(5) Uani 1 1 d .
C7 C 0.15111(9) 0.33588(6) 0.10151(4) 0.0522(6) Uani 1 1 d .
H7 H 0.1137 0.3554 0.0965 0.063 Uiso 1 1 calc R
C8 C 0.20454(9) 0.35484(7) 0.11393(4) 0.0570(6) Uani 1 1 d .
H8 H 0.2114 0.3898 0.1205 0.068 Uiso 1 1 calc R
C9 C 0.24930(8) 0.31365(6) 0.11560(4) 0.0451(5) Uani 1 1 d .
C10 C 0.31468(8) 0.31899(7) 0.12074(4) 0.0460(6) Uani 1 1 d .
C11 C 0.35711(8) 0.27960(7) 0.11153(4) 0.0492(6) Uani 1 1 d .
C12 C 0.42540(8) 0.28792(8) 0.10602(5) 0.0660(7) Uani 1 1 d .
H12 H 0.4489 0.3193 0.1091 0.079 Uiso 1 1 calc R
C13 C 0.44840(10) 0.24209(9) 0.09571(5) 0.0732(8) Uani 1 1 d .
H13 H 0.4914 0.2354 0.0895 0.088 Uiso 1 1 calc R
C14 C 0.39611(8) 0.20473(8) 0.09573(4) 0.0495(6) Uani 1 1 d .
C15 C 0.40384(10) 0.15183(8) 0.09308(4) 0.0612(7) Uani 1 1 d .
C16 C 0.35718(9) 0.11868(7) 0.10362(5) 0.0616(6) Uani 1 1 d .
C17 C 0.36322(13) 0.06145(7) 0.11212(5) 0.0936(8) Uani 1 1 d .
H17 H 0.4009 0.0410 0.1094 0.112 Uiso 1 1 calc R
C18 C 0.30771(12) 0.04389(9) 0.12410(5) 0.0890(9) Uani 1 1 d .
H18 H 0.2987 0.0103 0.1324 0.107 Uiso 1 1 calc R
C19 C 0.26515(11) 0.08802(7) 0.12143(4) 0.0610(7) Uani 1 1 d .
C20 C 0.20038(11) 0.08240(7) 0.12529(5) 0.0694(7) Uani 1 1 d .
C21 C 0.05011(9) 0.26473(8) 0.07565(4) 0.0636(7) Uani 1 1 d .
H21 H 0.0159 0.2679 0.0918 0.076 Uiso 1 1 calc R
C22 C 0.02466(10) 0.24653(9) 0.04383(5) 0.0782(8) Uani 1 1 d .
C23 C 0.06222(12) 0.21223(9) 0.02292(5) 0.0940(9) Uani 1 1 d .
H23A H 0.0423 0.1776 0.0222 0.141 Uiso 1 1 calc R
H23B H 0.1063 0.2091 0.0306 0.141 Uiso 1 1 calc R
H23C H 0.0629 0.2274 0.0021 0.141 Uiso 1 1 calc R
C24 C -0.04908(11) 0.23547(11) 0.04152(6) 0.1344(12) Uani 1 1 d .
H24A H -0.0561 0.1983 0.0374 0.202 Uiso 1 1 calc R
H24B H -0.0675 0.2562 0.0247 0.202 Uiso 1 1 calc R
H24C H -0.0699 0.2450 0.0610 0.202 Uiso 1 1 calc R
C25 C 0.04419(10) 0.30431(8) 0.04980(4) 0.0672(7) Uani 1 1 d .
H25 H 0.0075 0.3293 0.0519 0.081 Uiso 1 1 calc R
C26 C 0.10168(10) 0.32560(9) 0.03410(5) 0.0742(8) Uani 1 1 d .
C27 C 0.1437(2) 0.40483(12) 0.01671(7) 0.2275(19) Uani 1 1 d .
H27A H 0.1788 0.3800 0.0120 0.273 Uiso 1 1 calc R
H27B H 0.1303 0.4220 -0.0027 0.273 Uiso 1 1 calc R
C28 C 0.16484(19) 0.44290(13) 0.03867(13) 0.224(3) Uani 1 1 d .
H28A H 0.1857 0.4696 0.0255 0.269 Uiso 1 1 calc R
H28B H 0.2007 0.4249 0.0493 0.269 Uiso 1 1 calc R
C29 C 0.1371(2) 0.47333(13) 0.06275(9) 0.206(2) Uani 1 1 d .
H29A H 0.0954 0.4871 0.0553 0.247 Uiso 1 1 calc R
H29B H 0.1278 0.4499 0.0804 0.247 Uiso 1 1 calc R
C30 C 0.1717(3) 0.5132(2) 0.07315(17) 0.412(4) Uani 1 1 d .
H30A H 0.2167 0.5012 0.0751 0.495 Uiso 1 1 calc R
H30B H 0.1711 0.5407 0.0571 0.495 Uiso 1 1 calc R
C31 C 0.1556(3) 0.5346(3) 0.09895(10) 0.457(4) Uani 1 1 d .
H31A H 0.1534 0.5726 0.0950 0.548 Uiso 1 1 calc R
H31B H 0.1923 0.5292 0.1132 0.548 Uiso 1 1 calc R
C32 C 0.08891(19) 0.51943(15) 0.11917(12) 0.350(2) Uani 1 1 d .
H32A H 0.0615 0.5501 0.1238 0.420 Uiso 1 1 calc R
H32B H 0.0632 0.4912 0.1096 0.420 Uiso 1 1 calc R
C33 C 0.12686(19) 0.50173(12) 0.14594(7) 0.701(6) Uani 1 1 d D
C34A C 0.1016(2) 0.45437(14) 0.16415(6) 0.210(4) Uani 0.50 1 d PD
C34B C 0.0885(2) 0.47690(16) 0.17219(7) 0.226(5) Uani 0.50 1 d PD
C35 C 0.11784(15) 0.44539(11) 0.19882(5) 0.1465(15) Uani 1 1 d D
C36\ C 0.16158(12) 0.40097(11) 0.19724(7) 0.1040(11) Uani 1 1 d .
H36A H 0.1704 0.3883 0.2184 0.125 Uiso 1 1 calc R
H36B H 0.1406 0.3723 0.1857 0.125 Uiso 1 1 calc R
C41 C 0.34132(9) 0.37066(7) 0.13102(4) 0.0570(7) Uani 1 1 d .
H41 H 0.3523 0.3951 0.1138 0.068 Uiso 1 1 calc R
C42 C 0.38479(10) 0.37536(8) 0.15933(5) 0.0673(7) Uani 1 1 d .
C43 C 0.40338(11) 0.32887(8) 0.17792(5) 0.0760(8) Uani 1 1 d .
H43A H 0.3668 0.3049 0.1793 0.114 Uiso 1 1 calc R
H43B H 0.4160 0.3400 0.1987 0.114 Uiso 1 1 calc R
H43C H 0.4396 0.3111 0.1680 0.114 Uiso 1 1 calc R
C44 C 0.43945(11) 0.41700(9) 0.15707(6) 0.1040(10) Uani 1 1 d .
H44A H 0.4640 0.4174 0.1764 0.156 Uiso 1 1 calc R
H44B H 0.4205 0.4515 0.1535 0.156 Uiso 1 1 calc R
H44C H 0.4681 0.4082 0.1399 0.156 Uiso 1 1 calc R
C45 C 0.31753(10) 0.39746(8) 0.16047(5) 0.0623(7) Uani 1 1 d .
H45 H 0.3164 0.4364 0.1588 0.075 Uiso 1 1 calc R
C46 C 0.26554(10) 0.37624(8) 0.17935(4) 0.0632(7) Uani 1 1 d .
C61 C 0.46940(12) 0.13193(9) 0.08413(5) 0.1003(9) Uani 1 1 d .
H61 H 0.5017 0.1331 0.1012 0.120 Uiso 1 1 calc R
C62 C 0.49781(14) 0.13992(11) 0.05246(5) 0.1262(10) Uani 1 1 d .
C63 C 0.45880(13) 0.17166(11) 0.02899(5) 0.1467(11) Uani 1 1 d .
H63A H 0.4139 0.1601 0.0293 0.220 Uiso 1 1 calc R
H63B H 0.4767 0.1664 0.0083 0.220 Uiso 1 1 calc R
H63C H 0.4609 0.2088 0.0344 0.220 Uiso 1 1 calc R
C64 C 0.57076(12) 0.15910(15) 0.05205(7) 0.2108(16) Uani 1 1 d .
H64A H 0.5956 0.1391 0.0672 0.316 Uiso 1 1 calc R
H64B H 0.5726 0.1963 0.0572 0.316 Uiso 1 1 calc R
H64C H 0.5889 0.1536 0.0314 0.316 Uiso 1 1 calc R
C65 C 0.48093(14) 0.08804(10) 0.06070(5) 0.1783(10) Uani 1 1 d .
H65 H 0.5190 0.0658 0.0659 0.214 Uiso 1 1 calc R
C66 C 0.4277(2) 0.05833(12) 0.04529(6) 0.2047(18) Uani 1 1 d .
C67 C 0.3750(3) -0.02820(14) 0.03642(8) 0.334(4) Uani 1 1 d .
H67A H 0.3887 -0.0489 0.0183 0.401 Uiso 1 1 calc R
H67B H 0.3384 -0.0057 0.0304 0.401 Uiso 1 1 calc R
C68 C 0.3548(2) -0.06729(17) 0.06572(14) 0.280(3) Uani 1 1 d .
H68A H 0.3421 -0.0462 0.0839 0.336 Uiso 1 1 calc R
H68B H 0.3180 -0.0897 0.0598 0.336 Uiso 1 1 calc R
C69 C 0.4015(2) -0.09415(19) 0.07189(18) 0.359(4) Uani 1 1 d .
H69A H 0.4330 -0.0722 0.0831 0.430 Uiso 1 1 calc R
H69B H 0.4218 -0.1053 0.0523 0.430 Uiso 1 1 calc R
C70 C 0.3869(2) -0.14660(15) 0.09283(12) 0.300(2) Uani 1 1 d .
H70A H 0.3471 -0.1636 0.0854 0.361 Uiso 1 1 calc R
H70B H 0.4228 -0.1717 0.0904 0.361 Uiso 1 1 calc R
C71 C 0.3804(3) -0.13454(15) 0.12247(10) 0.249(3) Uani 1 1 d .
H71A H 0.3728 -0.1680 0.1333 0.299 Uiso 1 1 calc R
H71B H 0.3397 -0.1146 0.1240 0.299 Uiso 1 1 calc R
C72 C 0.4308(2) -0.10381(14) 0.14293(9) 0.196(2) Uani 1 1 d .
H72A H 0.4503 -0.0751 0.1308 0.236 Uiso 1 1 calc R
H72B H 0.4655 -0.1276 0.1498 0.236 Uiso 1 1 calc R
C73 C 0.3920(2) -0.08029(19) 0.17282(9) 0.222(3) Uani 1 1 d .
H73A H 0.3546 -0.0599 0.1653 0.267 Uiso 1 1 calc R
H73B H 0.3753 -0.1098 0.1853 0.267 Uiso 1 1 calc R
C74 C 0.4331(2) -0.04517(18) 0.19372(11) 0.234(3) Uani 1 1 d .
H74A H 0.4515 -0.0160 0.1816 0.280 Uiso 1 1 calc R
H74B H 0.4690 -0.0655 0.2027 0.280 Uiso 1 1 calc R
C75 C 0.38878(19) -0.02310(16) 0.22020(9) 0.183(2) Uani 1 1 d .
H75A H 0.3633 -0.0526 0.2284 0.219 Uiso 1 1 calc R
H75B H 0.4172 -0.0110 0.2371 0.219 Uiso 1 1 calc R
C76\ C 0.34222(12) 0.02103(10) 0.21279(7) 0.1109(11) Uani 1 1 d .
H76A H 0.3259 0.0369 0.2321 0.133 Uiso 1 1 calc R
H76B H 0.3643 0.0485 0.2007 0.133 Uiso 1 1 calc R
C81 C 0.17213(12) 0.03095(8) 0.13774(5) 0.1023(9) Uani 1 1 d .
H81 H 0.1625 0.0043 0.1215 0.123 Uiso 1 1 calc R
C82 C 0.12404(11) 0.03042(9) 0.16636(6) 0.1003(8) Uani 1 1 d .
C83 C 0.10514(12) 0.07834(10) 0.18225(6) 0.1007(10) Uani 1 1 d .
H83A H 0.1420 0.1022 0.1832 0.151 Uiso 1 1 calc R
H83B H 0.0909 0.0699 0.2032 0.151 Uiso 1 1 calc R
H83C H 0.0699 0.0951 0.1709 0.151 Uiso 1 1 calc R
C84 C 0.07010(16) -0.01098(10) 0.16246(7) 0.1738(13) Uani 1 1 d .
H84A H 0.0414 -0.0098 0.1804 0.261 Uiso 1 1 calc R
H84B H 0.0894 -0.0458 0.1608 0.261 Uiso 1 1 calc R
H84C H 0.0455 -0.0034 0.1437 0.261 Uiso 1 1 calc R
C85 C 0.19356(13) 0.00803(8) 0.16908(5) 0.1104(9) Uani 1 1 d .
H85 H 0.1955 -0.0310 0.1694 0.132 Uiso 1 1 calc R
C86 C 0.24273(11) 0.03268(7) 0.18693(5) 0.0750(7) Uani 1 1 d .
Ni2 Ni 0.5000 0.455048(12) 0.2500 0.06109(12) Uani 1 2 d S
O111 O 0.57005(8) 0.59974(6) 0.32987(4) 0.0949(6) Uani 1 1 d .
O112 O 0.58835(9) 0.68618(6) 0.32371(4) 0.1136(7) Uani 1 1 d .
O121 O 0.58570(8) 0.31352(6) 0.17308(3) 0.0967(6) Uani 1 1 d .
O122 O 0.60083(8) 0.22644(5) 0.17979(4) 0.0939(6) Uani 1 1 d .
N101 N 0.5000 0.53084(8) 0.2500 0.0698(8) Uani 1 2 d S
N102 N 0.59049(8) 0.45464(5) 0.25219(3) 0.0586(5) Uani 1 1 d .
N103 N 0.5000 0.38021(6) 0.2500 0.0502(7) Uani 1 2 d S
C101 C 0.53060(11) 0.61576(6) 0.25647(5) 0.0943(9) Uani 1 1 d .
H101 H 0.5548 0.6454 0.2627 0.113 Uiso 1 1 calc R
C102 C 0.54985(11) 0.56279(7) 0.25861(4) 0.0681(7) Uani 1 1 d .
C103 C 0.60913(12) 0.54712(7) 0.26618(5) 0.0785(8) Uani 1 1 d .
C104 C 0.63085(10) 0.49609(7) 0.26034(4) 0.0624(7) Uani 1 1 d .
C105 C 0.69411(12) 0.48080(8) 0.26010(5) 0.0751(8) Uani 1 1 d .
H105 H 0.7295 0.5014 0.2667 0.090 Uiso 1 1 calc R
C106 C 0.69781(10) 0.42954(7) 0.24844(5) 0.0686(7) Uani 1 1 d .
H106 H 0.7354 0.4100 0.2437 0.082 Uiso 1 1 calc R
C107 C 0.63161(10) 0.41328(6) 0.24524(4) 0.0584(6) Uani 1 1 d .
C108 C 0.61512(9) 0.36284(7) 0.23896(4) 0.0546(6) Uani 1 1 d .
C109 C 0.55153(10) 0.34825(6) 0.24270(4) 0.0621(7) Uani 1 1 d .
C110 C 0.53000(8) 0.29420(7) 0.24577(4) 0.0610(6) Uani 1 1 d .
H110 H 0.5556 0.2641 0.2422 0.073 Uiso 1 1 calc R
C111 C 0.66172(12) 0.58773(7) 0.27237(5) 0.0770(8) Uani 1 1 d .
H111 H 0.6831 0.6005 0.2531 0.092 Uiso 1 1 calc R
C112 C 0.70759(12) 0.58568(8) 0.30040(5) 0.0749(8) Uani 1 1 d .
C113 C 0.69978(11) 0.54579(7) 0.32476(5) 0.0814(8) Uani 1 1 d .
H11A H 0.7352 0.5206 0.3235 0.122 Uiso 1 1 calc R
H11B H 0.6588 0.5276 0.3218 0.122 Uiso 1 1 calc R
H11C H 0.7002 0.5627 0.3451 0.122 Uiso 1 1 calc R
C114 C 0.77456(12) 0.60274(9) 0.29579(6) 0.0985(10) Uani 1 1 d .
H11D H 0.8034 0.5727 0.2981 0.148 Uiso 1 1 calc R
H11E H 0.7855 0.6293 0.3112 0.148 Uiso 1 1 calc R
H11F H 0.7793 0.6175 0.2750 0.148 Uiso 1 1 calc R
C115 C 0.65648(12) 0.62936(8) 0.29714(5) 0.0825(9) Uani 1 1 d .
H115 H 0.6752 0.6636 0.2907 0.099 Uiso 1 1 calc R
C116 C 0.60015(12) 0.63501(8) 0.31861(5) 0.0802(9) Uani 1 1 d .
C117 C 0.53090(16) 0.69617(11) 0.34426(8) 0.1628(15) Uani 1 1 d .
H11G H 0.5151 0.6621 0.3520 0.195 Uiso 1 1 calc R
H11H H 0.5456 0.7165 0.3624 0.195 Uiso 1 1 calc R
C118 C 0.4792(2) 0.72266(19) 0.33075(10) 0.282(2) Uani 1 1 d .
H11I H 0.4573 0.7439 0.3467 0.339 Uiso 1 1 calc R
H11J H 0.4478 0.6969 0.3228 0.339 Uiso 1 1 calc R
C119 C 0.5054(2) 0.76593(14) 0.29862(15) 0.306(3) Uani 1 1 d .
H11K H 0.5294 0.7944 0.3090 0.367 Uiso 1 1 calc R
H11L H 0.5383 0.7452 0.2875 0.367 Uiso 1 1 calc R
C120 C 0.4754(3) 0.78801(17) 0.27808(12) 0.283(3) Uani 1 1 d .
H12A H 0.4367 0.7966 0.2903 0.339 Uiso 1 1 calc R
H12B H 0.4627 0.7564 0.2665 0.339 Uiso 1 1 calc R
C121 C 0.4665(2) 0.81994(18) 0.25703(13) 0.283(3) Uani 1 1 d .
H12C H 0.4544 0.8548 0.2651 0.339 Uiso 1 1 calc R
H12D H 0.4336 0.8078 0.2422 0.339 Uiso 1 1 calc R
C131 C 0.66657(10) 0.32380(7) 0.23459(4) 0.0572(6) Uani 1 1 d .
H131 H 0.6858 0.3114 0.2544 0.069 Uiso 1 1 calc R
C132 C 0.71232(11) 0.32466(8) 0.20903(5) 0.0707(8) Uani 1 1 d .
C133 C 0.70990(13) 0.36614(8) 0.18357(5) 0.0926(10) Uani 1 1 d .
H13B H 0.6651 0.3764 0.1799 0.139 Uiso 1 1 calc R
H13C H 0.7282 0.3518 0.1645 0.139 Uiso 1 1 calc R
H13D H 0.7348 0.3968 0.1900 0.139 Uiso 1 1 calc R
C134 C 0.78394(11) 0.30734(9) 0.21540(6) 0.0848(9) Uani 1 1 d .
H13E H 0.7846 0.2813 0.2320 0.127 Uiso 1 1 calc R
H13F H 0.8094 0.3378 0.2216 0.127 Uiso 1 1 calc R
H13G H 0.8023 0.2922 0.1966 0.127 Uiso 1 1 calc R
C135 C 0.66305(10) 0.28077(8) 0.20952(5) 0.0657(7) Uani 1 1 d .
H135 H 0.6803 0.2460 0.2160 0.079 Uiso 1 1 calc R
C136 C 0.61488(11) 0.27896(8) 0.18517(5) 0.0757(8) Uani 1 1 d .
C137 C 0.55083(13) 0.21677(10) 0.15773(7) 0.1218(11) Uani 1 1 d .
H13H H 0.5271 0.2496 0.1537 0.146 Uiso 1 1 calc R
H13I H 0.5701 0.2050 0.1380 0.146 Uiso 1 1 calc R
C138 C 0.5088(2) 0.17942(18) 0.16832(7) 0.2874(19) Uani 1 1 d .
H13J H 0.4867 0.1656 0.1498 0.345 Uiso 1 1 calc R
H13K H 0.4758 0.1985 0.1803 0.345 Uiso 1 1 calc R
C139 C 0.5280(2) 0.12764(14) 0.18943(11) 0.468(4) Uani 1 1 d D
C14A C 0.4770(3) 0.1069(3) 0.21102(11) 0.251(5) Uani 0.50 1 d PD
C14B C 0.5071(4) 0.1442(2) 0.22213(12) 0.404(8) Uani 0.50 1 d PD
C141 C 0.4665(3) 0.1133(2) 0.24559(11) 0.582(4) Uani 1 1 d D
O201 O 0.75144(16) 0.69939(6) 0.23850(4) 0.1939(14) Uani 1 1 d .
C201 C 0.69746(16) 0.70930(11) 0.19200(9) 0.1557(16) Uani 1 1 d .
H20A H 0.6601 0.7131 0.2056 0.234 Uiso 1 1 calc R
H20B H 0.6910 0.6793 0.1783 0.234 Uiso 1 1 calc R
H20C H 0.7027 0.7411 0.1796 0.234 Uiso 1 1 calc R
C202 C 0.75861(13) 0.70042(8) 0.21178(5) 0.0932(9) Uani 1 1 d .
C203 C 0.81681(15) 0.69434(12) 0.19243(8) 0.1468(15) Uani 1 1 d .
H20D H 0.8543 0.6890 0.2057 0.220 Uiso 1 1 calc R
H20E H 0.8231 0.7259 0.1800 0.220 Uiso 1 1 calc R
H20F H 0.8115 0.6641 0.1788 0.220 Uiso 1 1 calc R
C211 C 0.7086(3) 0.5960(2) 0.03304(12) 0.153(3) Uani 0.50 1 d P
H21A H 0.6990 0.5649 0.0206 0.229 Uiso 0.50 1 calc PR
H21B H 0.6688 0.6092 0.0423 0.229 Uiso 0.50 1 calc PR
H21C H 0.7391 0.5867 0.0494 0.229 Uiso 0.50 1 calc PR
C212 C 0.7408(3) 0.6417(2) 0.01066(11) 0.131(2) Uani 0.50 1 d P
H21D H 0.7783 0.6264 -0.0001 0.157 Uiso 0.50 1 calc PR
H21E H 0.7088 0.6513 -0.0053 0.157 Uiso 0.50 1 calc PR
C213 C 0.7607(2) 0.6872(2) 0.02531(10) 0.0998(19) Uani 0.50 1 d P
H21F H 0.7967 0.6770 0.0390 0.120 Uiso 0.50 1 calc PR
H21G H 0.7249 0.6977 0.0391 0.120 Uiso 0.50 1 calc PR
C214 C 0.7821(2) 0.7363(2) 0.00902(11) 0.116(2) Uani 0.50 1 d P
H21H H 0.7445 0.7507 -0.0022 0.140 Uiso 0.50 1 calc PR
H21I H 0.8144 0.7264 -0.0067 0.140 Uiso 0.50 1 calc PR
C215 C 0.8111(2) 0.78075(18) 0.02896(10) 0.0939(17) Uani 0.50 1 d P
H21J H 0.7838 0.7861 0.0474 0.113 Uiso 0.50 1 calc PR
H21K H 0.8544 0.7702 0.0361 0.113 Uiso 0.50 1 calc PR
C216 C 0.8151(3) 0.8213(4) 0.01487(18) 0.237(4) Uani 0.50 1 d P
H21L H 0.7714 0.8337 0.0095 0.284 Uiso 0.50 1 calc PR
H21M H 0.8387 0.8151 -0.0047 0.284 Uiso 0.50 1 calc PR
C217 C 0.8553(4) 0.8703(3) 0.03646(16) 0.208(4) Uani 0.50 1 d P
H21N H 0.8591 0.9020 0.0240 0.311 Uiso 0.50 1 calc PR
H21O H 0.8983 0.8579 0.0421 0.311 Uiso 0.50 1 calc PR
H21N H 0.8308 0.8779 0.0552 0.311 Uiso 0.50 1 calc PR
O202 O 0.8296(4) -0.0023(4) -0.0944(2) 0.152(4) Uani 0.25 1 d P
O203 O 0.7574(5) 0.2077(5) 0.1286(3) 0.248(6) Uani 0.25 1 d P
H2O3 H 0.717(7) 0.222(6) 0.109(4) 0.248 Uiso 0.25 1 d P
H1O3 H 0.762(8) 0.223(6) 0.133(4) 0.248 Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Ni1 N3 89.73(6) . .
N4 Ni1 N1 90.06(6) . .
N3 Ni1 N1 176.53(6) . .
N4 Ni1 N2 177.66(6) . .
N3 Ni1 N2 90.53(5) . .
N1 Ni1 N2 89.82(5) . .
C26 O22 C27 112.1(2) . .
C46 O42 C36\ 119.09(17) . .
C66 O62 C67 116.9(3) . .
C86 O82 C76\ 115.60(17) . .
C1 N1 C4 105.29(15) . .
C1 N1 Ni1 127.57(12) . .
C4 N1 Ni1 127.00(11) . .
C6 N2 C9 106.69(13) . .
C6 N2 Ni1 126.91(10) . .
C9 N2 Ni1 126.32(11) . .
C14 N3 C11 106.97(14) . .
C14 N3 Ni1 126.39(11) . .
C11 N3 Ni1 126.44(11) . .
C16 N4 C19 106.76(14) . .
C16 N4 Ni1 127.23(12) . .
C19 N4 Ni1 125.69(13) . .
N1 C1 C20 124.79(18) . .
N1 C1 C2 109.41(17) . .
C20 C1 C2 125.77(18) . .
C3 C2 C1 107.80(18) . .
C2 C3 C4 105.90(18) . .
N1 C4 C5 124.35(16) . .
N1 C4 C3 111.16(15) . .
C5 C4 C3 124.10(17) . .
C4 C5 C6 121.66(16) . .
C4 C5 C21 120.10(16) . .
C6 C5 C21 117.45(16) . .
N2 C6 C5 124.34(15) . .
N2 C6 C7 107.74(14) . .
C5 C6 C7 127.69(16) . .
C8 C7 C6 108.22(16) . .
C7 C8 C9 107.48(15) . .
C10 C9 N2 123.70(15) . .
C10 C9 C8 125.68(15) . .
N2 C9 C8 109.70(15) . .
C9 C10 C11 120.18(16) . .
C9 C10 C41 119.79(15) . .
C11 C10 C41 119.16(16) . .
N3 C11 C10 126.20(15) . .
N3 C11 C12 109.94(15) . .
C10 C11 C12 123.83(16) . .
C13 C12 C11 105.89(17) . .
C12 C13 C14 108.03(17) . .
N3 C14 C15 124.98(16) . .
N3 C14 C13 109.13(16) . .
C15 C14 C13 124.43(17) . .
C16 C15 C14 120.18(18) . .
C16 C15 C61 121.20(18) . .
C14 C15 C61 117.57(18) . .
N4 C16 C15 125.32(17) . .
N4 C16 C17 106.17(17) . .
C15 C16 C17 128.47(19) . .
C18 C17 C16 110.2(2) . .
C17 C18 C19 103.57(19) . .
C20 C19 N4 125.02(17) . .
C20 C19 C18 120.93(18) . .
N4 C19 C18 113.12(19) . .
C19 C20 C1 120.24(18) . .
C19 C20 C81 120.64(18) . .
C1 C20 C81 118.4(2) . .
C25 C21 C5 124.39(16) . .
C25 C21 C22 61.06(13) . .
C5 C21 C22 120.17(17) . .
C23 C22 C21 122.78(18) . .
C23 C22 C25 121.80(18) . .
C21 C22 C25 58.43(13) . .
C23 C22 C24 111.7(2) . .
C21 C22 C24 116.57(18) . .
C25 C22 C24 116.05(19) . .
C26 C25 C21 121.35(17) . .
C26 C25 C22 119.02(18) . .
C21 C25 C22 60.51(13) . .
O21 C26 O22 124.8(2) . .
O21 C26 C25 129.5(2) . .
O22 C26 C25 105.60(18) . .
C28 C27 O22 106.6(3) . .
C27 C28 C29 137.3(4) . .
C30 C29 C28 116.7(5) . .
C31 C30 C29 118.7(6) . .
C30 C31 C32 124.5(6) . .
C33 C32 C31 92.2(3) . .
C32 C33 C34B 115.7(3) . .
C32 C33 C34A 117.6(3) . .
C34B C33 C34A 27.4(2) . .
C34B C34A C33 75.4(4) . .
C34B C34A C35 74.7(3) . .
C33 C34A C35 122.5(3) . .
C34A C34B C33 77.1(4) . .
C34A C34B C35 78.0(4) . .
C33 C34B C35 124.8(3) . .
C36\ C35 C34B 128.6(2) . .
C36\ C35 C34A 101.8(2) . .
C34B C35 C34A 27.2(2) . .
O42 C36\ C35 112.3(2) . .
C10 C41 C42 121.70(16) . .
C10 C41 C45 121.53(16) . .
C42 C41 C45 59.18(13) . .
C43 C42 C45 121.54(18) . .
C43 C42 C41 121.65(17) . .
C45 C42 C41 60.49(13) . .
C43 C42 C44 113.02(18) . .
C45 C42 C44 114.86(17) . .
C41 C42 C44 115.73(18) . .
C46 C45 C42 124.38(17) . .
C46 C45 C41 122.62(17) . .
C42 C45 C41 60.33(13) . .
O41 C46 O42 123.59(19) . .
O41 C46 C45 128.04(19) . .
O42 C46 C45 108.24(16) . .
C15 C61 C62 122.9(2) . .
C15 C61 C65 124.1(2) . .
C62 C61 C65 55.68(16) . .
C65 C62 C61 63.08(17) . .
C65 C62 C63 122.1(2) . .
C61 C62 C63 117.9(2) . .
C65 C62 C64 121.8(3) . .
C61 C62 C64 115.2(2) . .
C63 C62 C64 109.4(2) . .
C62 C65 C66 123.0(2) . .
C62 C65 C61 61.24(16) . .
C66 C65 C61 123.4(3) . .
O61 C66 O62 118.8(4) . .
O61 C66 C65 127.0(3) . .
O62 C66 C65 113.7(3) . .
O62 C67 C68 104.6(3) . .
C69 C68 C67 107.7(5) . .
C68 C69 C70 115.7(5) . .
C71 C70 C69 111.2(4) . .
C70 C71 C72 126.2(4) . .
C71 C72 C73 107.4(4) . .
C74 C73 C72 114.0(4) . .
C73 C74 C75 108.2(4) . .
C76\ C75 C74 119.0(3) . .
O82 C76\ C75 108.0(2) . .
C20 C81 C85 121.50(19) . .
C20 C81 C82 121.28(18) . .
C85 C81 C82 59.62(15) . .
C83 C82 C84 115.5(2) . .
C83 C82 C85 121.5(2) . .
C84 C82 C85 115.3(2) . .
C83 C82 C81 121.89(19) . .
C84 C82 C81 112.0(2) . .
C85 C82 C81 58.66(15) . .
C86 C85 C81 120.92(19) . .
C86 C85 C82 122.81(19) . .
C81 C85 C82 61.72(16) . .
O81 C86 O82 120.47(19) . .
O81 C86 C85 127.8(2) . .
O82 C86 C85 111.55(18) . .
N102 Ni2 N102 179.36(8) 3_655 .
N102 Ni2 N103 89.68(4) 3_655 .
N102 Ni2 N103 89.68(4) . .
N102 Ni2 N101 90.32(4) 3_655 .
N102 Ni2 N101 90.32(4) . .
N103 Ni2 N101 180.0 . .
C116 O112 C117 113.82(19) . .
C136 O122 C137 115.43(17) . .
C102 N101 C102 106.8(2) . 3_655
C102 N101 Ni2 126.59(10) . .
C102 N101 Ni2 126.60(10) 3_655 .
C107 N102 C104 105.24(16) . .
C107 N102 Ni2 127.30(12) . .
C104 N102 Ni2 127.44(12) . .
C109 N103 C109 107.55(18) 3_655 .
C109 N103 Ni2 126.22(9) 3_655 .
C109 N103 Ni2 126.22(9) . .
C101 C101 C102 106.56(12) 3_655 .
C103 C102 N101 125.75(17) . .
C103 C102 C101 124.30(19) . .
N101 C102 C101 109.83(18) . .
C102 C103 C104 122.1(2) . .
C102 C103 C111 119.81(17) . .
C104 C103 C111 115.7(2) . .
C105 C104 N102 110.91(16) . .
C105 C104 C103 125.07(19) . .
N102 C104 C103 123.9(2) . .
C104 C105 C106 108.72(19) . .
C105 C106 C107 104.52(18) . .
C108 C107 N102 127.47(18) . .
C108 C107 C106 122.11(17) . .
N102 C107 C106 110.18(15) . .
C107 C108 C109 118.21(17) . .
C107 C108 C131 118.98(18) . .
C109 C108 C131 121.66(16) . .
C108 C109 N103 127.35(15) . .
C108 C109 C110 124.01(16) . .
N103 C109 C110 107.58(16) . .
C110 C110 C109 108.63(10) 3_655 .
C115 C111 C103 123.3(2) . .
C115 C111 C112 60.84(14) . .
C103 C111 C112 123.70(17) . .
C114 C112 C113 113.9(2) . .
C114 C112 C111 117.88(19) . .
C113 C112 C111 121.11(19) . .
C114 C112 C115 114.97(18) . .
C113 C112 C115 119.3(2) . .
C111 C112 C115 58.68(14) . .
C116 C115 C111 124.2(2) . .
C116 C115 C112 123.22(18) . .
C111 C115 C112 60.49(14) . .
O111 C116 O112 124.6(2) . .
O111 C116 C115 125.77(19) . .
O112 C116 C115 109.64(18) . .
C118 C117 O112 116.3(3) . .
C117 C118 C119 112.1(3) . .
C120 C119 C118 132.0(4) . .
C119 C120 C121 156.3(6) . .
C120 C121 C121 99.1(5) . 3_655
C132 C131 C108 124.03(16) . .
C132 C131 C135 60.67(13) . .
C108 C131 C135 122.51(17) . .
C131 C132 C135 62.56(14) . .
C131 C132 C133 122.31(19) . .
C135 C132 C133 120.03(19) . .
C131 C132 C134 118.59(18) . .
C135 C132 C134 115.20(17) . .
C133 C132 C134 110.59(19) . .
C136 C135 C132 118.51(18) . .
C136 C135 C131 124.26(17) . .
C132 C135 C131 56.77(13) . .
O121 C136 O122 122.3(2) . .
O121 C136 C135 130.10(19) . .
O122 C136 C135 107.21(17) . .
C138 C137 O122 111.0(3) . .
C137 C138 C139 126.0(3) . .
C14A C139 C14B 48.0(4) . .
C14A C139 C138 116.9(4) . .
C14B C139 C138 102.6(3) . .
C14B C14A C139 67.3(4) . .
C14B C14A C141 66.9(4) . .
C139 C14A C141 132.2(5) . .
C14A C14B C141 65.3(4) . .
C14A C14B C139 64.8(4) . .
C141 C14B C139 128.2(5) . .
C14A C14B C141 97.1(5) . 3_655
C141 C14B C141 52.7(4) . 3_655
C139 C14B C141 122.4(5) . 3_655
C141 C141 C14A 97.0(5) 3_655 .
C141 C141 C14B 69.2(4) 3_655 .
C14A C141 C14B 47.8(4) . .
C141 C141 C14B 58.0(4) 3_655 3_655
C14A C141 C14B 144.5(5) . 3_655
C14B C141 C14B 97.2(4) . 3_655
O201 C202 C203 131.6(3) . .
O201 C202 C201 116.5(3) . .
C203 C202 C201 111.9(2) . .
C213 C212 C211 116.5(4) . .
C212 C213 C214 125.0(4) . .
C213 C214 C215 117.8(4) . .
C216 C215 C214 112.1(5) . .
C215 C216 C217 112.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 1.8857(13) .
Ni1 N3 1.8869(13) .
Ni1 N1 1.8927(14) .
Ni1 N2 1.9148(12) .
O21 C26 1.141(3) .
O22 C26 1.370(3) .
O22 C27 1.442(4) .
O41 C46 1.173(2) .
O42 C46 1.355(2) .
O42 C36\ 1.408(3) .
O61 C66 1.200(5) .
O62 C66 1.373(4) .
O62 C67 1.559(7) .
O81 C86 1.262(2) .
O82 C86 1.332(3) .
O82 C76\ 1.469(3) .
N1 C1 1.356(2) .
N1 C4 1.364(2) .
N2 C6 1.362(2) .
N2 C9 1.389(2) .
N3 C14 1.361(2) .
N3 C11 1.365(2) .
N4 C16 1.361(2) .
N4 C19 1.390(2) .
C1 C20 1.394(3) .
C1 C2 1.445(3) .
C2 C3 1.324(3) .
C3 C4 1.428(3) .
C4 C5 1.374(3) .
C5 C6 1.386(2) .
C5 C21 1.524(3) .
C6 C7 1.456(2) .
C7 C8 1.326(3) .
C8 C9 1.409(2) .
C9 C10 1.384(2) .
C10 C11 1.398(2) .
C10 C41 1.502(2) .
C11 C12 1.456(2) .
C12 C13 1.344(3) .
C13 C14 1.448(3) .
C14 C15 1.369(3) .
C15 C16 1.368(3) .
C15 C61 1.506(3) .
C16 C17 1.516(3) .
C17 C18 1.343(4) .
C18 C19 1.440(3) .
C19 C20 1.365(3) .
C20 C81 1.540(3) .
C21 C25 1.515(3) .
C21 C22 1.547(3) .
C22 C23 1.484(3) .
C22 C25 1.556(3) .
C22 C24 1.563(3) .
C25 C26 1.479(3) .
C27 C28 1.431(6) .
C28 C29 1.423(6) .
C29 C30 1.327(7) .
C30 C31 1.288(9) .
C31 C32 1.685(7) .
C32 C33 1.473(6) .
C33 C34B 1.527(4) .
C33 C34A 1.539(4) .
C34A C34B 0.727(5) .
C34A C35 1.555(4) .
C34B C35 1.534(4) .
C35 C36\ 1.458(4) .
C41 C42 1.527(3) .
C41 C45 1.530(3) .
C42 C43 1.488(3) .
C42 C45 1.510(3) .
C42 C44 1.562(3) .
C45 C46 1.460(3) .
C61 C62 1.507(3) .
C61 C65 1.532(3) .
C62 C65 1.420(4) .
C62 C63 1.533(4) .
C62 C64 1.594(4) .
C65 C66 1.500(5) .
C67 C68 1.670(7) .
C68 C69 1.220(7) .
C69 C70 1.648(7) .
C70 C71 1.327(6) .
C71 C72 1.581(6) .
C72 C73 1.640(6) .
C73 C74 1.536(7) .
C74 C75 1.576(6) .
C75 C76\ 1.522(5) .
C81 C85 1.544(3) .
C81 C82 1.592(3) .
C82 C83 1.460(3) .
C82 C84 1.553(4) .
C82 C85 1.560(3) .
C85 C86 1.429(3) .
Ni2 N102 1.8841(17) 3_655
Ni2 N102 1.8842(17) .
Ni2 N103 1.9164(17) .
Ni2 N101 1.941(2) .
O111 C116 1.202(3) .
O112 C116 1.351(3) .
O112 C117 1.511(4) .
O121 C136 1.194(3) .
O122 C136 1.396(2) .
O122 C137 1.433(3) .
N101 C102 1.372(2) .
N101 C102 1.372(2) 3_655
N102 C107 1.394(2) .
N102 C104 1.398(2) .
N103 C109 1.385(2) 3_655
N103 C109 1.385(2) .
C101 C101 1.391(5) 3_655
C101 C102 1.417(2) .
C102 C103 1.337(3) .
C103 C104 1.406(3) .
C103 C111 1.533(3) .
C104 C105 1.372(3) .
C105 C106 1.408(3) .
C106 C107 1.445(3) .
C107 C108 1.364(2) .
C108 C109 1.384(3) .
C108 C131 1.477(3) .
C109 C110 1.461(2) .
C110 C110 1.300(3) 3_655
C111 C115 1.516(3) .
C111 C112 1.544(3) .
C112 C114 1.473(3) .
C112 C113 1.477(3) .
C112 C115 1.549(3) .
C115 C116 1.503(3) .
C117 C118 1.400(6) .
C118 C119 1.860(7) .
C119 C120 1.224(7) .
C120 C121 1.238(7) .
C121 C121 1.520(10) 3_655
C131 C132 1.459(3) .
C131 C135 1.548(3) .
C132 C135 1.521(3) .
C132 C133 1.531(3) .
C132 C134 1.578(3) .
C135 C136 1.455(3) .
C137 C138 1.374(5) .
C138 C139 1.659(6) .
C139 C14A 1.511(7) .
C139 C14B 1.540(7) .
C14A C14B 1.240(9) .
C14A C141 1.522(7) .
C14B C141 1.540(8) .
C14B C141 1.698(8) 3_655
C141 C141 1.445(11) 3_655
C141 C14B 1.698(8) 3_655
O201 C202 1.166(3) .
C201 C202 1.550(4) .
C202 C203 1.480(4) .
C211 C212 1.661(8) .
C212 C213 1.390(8) .
C213 C214 1.508(8) .
C214 C215 1.550(7) .
C215 C216 1.207(10) .
C216 C217 1.774(11) .
