#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:29:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179330 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322758.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_4322758
loop_
_publ_author_name
'Michael Ruf'
'Andrew M. Lawrence'
'Bruce C. Noll'
'Cortlandt G. Pierpont'
_publ_section_title
;
 Silicon and Zinc Coordination to Peripheral Catechol Sites of
 (2,3,9,10,16,17,23,24-Octahydroxyphthalocyaninato)nickel(II).
 Phthalocyanine Coordination Chemistry at the Edge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1992
_journal_page_last               1999
_journal_paper_doi               10.1021/ic980036g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C194 H205 B4 N35 Ni O8 Zn4'
_chemical_formula_weight         3518.36
_chemical_name_common            '[OH)₄PcNi](OznTp^Cum,Me^)₄'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.78(3)
_cell_angle_beta                 116.59(3)
_cell_angle_gamma                96.35(2)
_cell_formula_units_Z            1
_cell_length_a                   18.664(5)
_cell_length_b                   17.566(5)
_cell_length_c                   18.708(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      0
_cell_volume                     4854(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            59695
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.7414
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black/purple
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         16754
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1603P)²+0.2973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2725
_reflns_number_gt                9451
_reflns_number_total             16754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980036g_4.cif
_cod_data_source_block           ruf18
_cod_original_cell_volume        4854(3)
_cod_database_code               4322758
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.5000 0.5000 0.5000 0.0320(3) Uani 1 d S . .
N1 N 0.5677(3) 0.4412(3) 0.5558(3) 0.0350(11) Uani 1 d . . .
N2 N 0.5470(3) 0.4874(3) 0.4265(3) 0.0354(11) Uani 1 d . . .
N3 N 0.6409(3) 0.4083(3) 0.4750(3) 0.0362(11) Uani 1 d . . .
N4 N 0.4779(3) 0.5615(3) 0.3419(3) 0.0426(12) Uani 1 d . . .
C1 C 0.5680(4) 0.4209(4) 0.6203(4) 0.0372(13) Uani 1 d . . .
C2 C 0.6249(4) 0.3730(4) 0.6425(4) 0.0351(13) Uani 1 d . . .
C3 C 0.6448(4) 0.3365(4) 0.7025(4) 0.0416(14) Uani 1 d . . .
H3B H 0.6211 0.3445 0.7392 0.050 Uiso 1 calc R . .
C4 C 0.6994(4) 0.2890(4) 0.7065(4) 0.0395(14) Uani 1 d . . .
C5 C 0.7371(4) 0.2831(4) 0.6528(4) 0.0393(14) Uani 1 d . . .
C6 C 0.7208(4) 0.3236(4) 0.5961(4) 0.0392(14) Uani 1 d . . .
H6A H 0.7479 0.3213 0.5632 0.047 Uiso 1 calc R . .
C7 C 0.6619(4) 0.3670(4) 0.5923(4) 0.0365(13) Uani 1 d . . .
C8 C 0.6243(4) 0.4087(4) 0.5369(4) 0.0347(13) Uani 1 d . . .
C9 C 0.6038(4) 0.4443(4) 0.4230(4) 0.0342(13) Uani 1 d . . .
C10 C 0.6203(4) 0.4431(3) 0.3549(4) 0.0330(12) Uani 1 d . . .
C11 C 0.6701(4) 0.4067(4) 0.3243(4) 0.0407(14) Uani 1 d . . .
H11A H 0.7019 0.3751 0.3502 0.049 Uiso 1 calc R . .
C12 C 0.6719(4) 0.4177(4) 0.2564(4) 0.0411(14) Uani 1 d . . .
C13 C 0.6268(4) 0.4685(4) 0.2212(4) 0.0474(16) Uani 1 d . . .
C14 C 0.5776(4) 0.5055(4) 0.2505(4) 0.0476(16) Uani 1 d . . .
H14A H 0.5472 0.5387 0.2262 0.057 Uiso 1 calc R . .
C15 C 0.5753(4) 0.4911(4) 0.3187(4) 0.0389(14) Uani 1 d . . .
C16 C 0.5289(4) 0.5164(4) 0.3629(4) 0.0363(13) Uani 1 d . . .
Zn1 Zn 0.78037(5) 0.17067(5) 0.74194(5) 0.0477(2) Uani 1 d . . .
O1 O 0.7176(3) 0.2481(3) 0.7563(3) 0.0461(10) Uani 1 d . . .
O2 O 0.7887(3) 0.2364(3) 0.6601(3) 0.0487(11) Uani 1 d . . .
H2A H 0.8085 0.2362 0.6276 0.073 Uiso 1 calc R . .
N101 N 0.9084(4) 0.2009(4) 0.8042(4) 0.0556(15) Uani 1 d . . .
N102 N 0.7717(4) 0.0914(3) 0.8052(4) 0.0525(14) Uani 1 d . . .
N103 N 0.7513(4) 0.0570(3) 0.6345(4) 0.0490(14) Uani 1 d . . .
N104 N 0.9354(4) 0.1299(4) 0.7969(4) 0.0593(16) Uani 1 d . . .
N105 N 0.8274(4) 0.0439(4) 0.8068(4) 0.0575(15) Uani 1 d . . .
N106 N 0.8074(4) 0.0128(4) 0.6567(4) 0.0574(15) Uani 1 d . . .
B101 B 0.8734(6) 0.0420(6) 0.7554(6) 0.061(2) Uani 1 d . . .
H30A H 0.9050 -0.0001 0.7595 0.073 Uiso 1 calc R . .
C101 C 1.0166(6) 0.1540(6) 0.8185(6) 0.079(3) Uani 1 d . . .
C102 C 1.0414(5) 0.2405(6) 0.8399(6) 0.079(3) Uani 1 d . . .
H10A H 1.0952 0.2745 0.8575 0.095 Uiso 1 calc R . .
C103 C 0.9701(5) 0.2678(5) 0.8299(5) 0.064(2) Uani 1 d . . .
C104 C 1.0670(6) 0.0918(6) 0.8185(8) 0.105(4) Uani 1 d . . .
H10B H 1.0317 0.0354 0.8016 0.158 Uiso 1 calc R . .
H10C H 1.1172 0.1137 0.8786 0.158 Uiso 1 calc R . .
H10D H 1.0846 0.0860 0.7753 0.158 Uiso 1 calc R . .
C105 C 0.9598(4) 0.3511(5) 0.8392(5) 0.0606(19) Uani 1 d . . .
C106 C 0.9950(5) 0.3982(6) 0.8094(7) 0.082(3) Uani 1 d . . .
H10E H 1.0295 0.3773 0.7875 0.098 Uiso 1 calc R . .
C107 C 0.9808(5) 0.4738(6) 0.8111(6) 0.084(3) Uani 1 d . . .
H10F H 1.0039 0.5028 0.7881 0.101 Uiso 1 calc R . .
C108 C 0.9338(5) 0.5081(5) 0.8453(5) 0.067(2) Uani 1 d . . .
C109 C 0.8989(5) 0.4634(5) 0.8767(5) 0.070(2) Uani 1 d . . .
H10G H 0.8653 0.4853 0.8998 0.084 Uiso 1 calc R . .
C110 C 0.9136(5) 0.3853(5) 0.8741(5) 0.064(2) Uani 1 d . . .
H11B H 0.8909 0.3560 0.8971 0.077 Uiso 1 calc R . .
C111 C 0.9132(6) 0.5901(5) 0.8434(6) 0.078(2) Uani 1 d . . .
H11C H 0.9451 0.6126 0.8202 0.093 Uiso 1 calc R . .
C112 C 0.9437(8) 0.6618(6) 0.9369(7) 0.113(4) Uani 1 d . . .
H11D H 0.9312 0.7130 0.9319 0.170 Uiso 1 calc R . .
H11E H 1.0049 0.6759 0.9758 0.170 Uiso 1 calc R . .
H11F H 0.9146 0.6423 0.9628 0.170 Uiso 1 calc R . .
C113 C 0.8208(6) 0.5718(6) 0.7791(7) 0.087(3) Uani 1 d . . .
H11G H 0.8041 0.5292 0.7189 0.130 Uiso 1 calc R . .
H11H H 0.8112 0.6250 0.7773 0.130 Uiso 1 calc R . .
H11I H 0.7868 0.5492 0.7991 0.130 Uiso 1 calc R . .
C114 C 0.8227(5) -0.0048(5) 0.8488(5) 0.0596(19) Uani 1 d . . .
C115 C 0.7648(5) 0.0108(4) 0.8742(4) 0.0552(18) Uani 1 d . . .
H11J H 0.7488 -0.0139 0.9047 0.066 Uiso 1 calc R . .
C116 C 0.7340(4) 0.0711(4) 0.8455(4) 0.0441(15) Uani 1 d . . .
C117 C 0.8731(6) -0.0652(6) 0.8608(6) 0.083(3) Uani 1 d . . .
H11K H 0.8606 -0.0929 0.8930 0.125 Uiso 1 calc R . .
H11L H 0.9336 -0.0329 0.8955 0.125 Uiso 1 calc R . .
H11M H 0.8579 -0.1092 0.8019 0.125 Uiso 1 calc R . .
C118 C 0.6694(4) 0.1069(4) 0.8542(4) 0.0480(16) Uani 1 d . . .
C119 C 0.6181(4) 0.1340(4) 0.7941(4) 0.0525(17) Uani 1 d . . .
H11N H 0.6250 0.1305 0.7458 0.063 Uiso 1 calc R . .
C120 C 0.5576(5) 0.1658(5) 0.8039(5) 0.0609(19) Uani 1 d . . .
H12A H 0.5243 0.1857 0.7631 0.073 Uiso 1 calc R . .
C121 C 0.5437(4) 0.1699(5) 0.8717(5) 0.0563(18) Uani 1 d . . .
C122 C 0.5927(5) 0.1412(5) 0.9297(5) 0.0613(19) Uani 1 d . . .
H12B H 0.5838 0.1428 0.9763 0.074 Uiso 1 calc R . .
C123 C 0.6544(4) 0.1102(4) 0.9218(4) 0.0529(17) Uani 1 d . . .
H12C H 0.6876 0.0907 0.9630 0.064 Uiso 1 calc R . .
C124 C 0.4770(5) 0.2077(6) 0.8829(6) 0.078(2) Uani 1 d . . .
H12D H 0.4711 0.1957 0.9287 0.094 Uiso 1 calc R . .
C125 C 0.5073(9) 0.3047(7) 0.9194(10) 0.144(5) Uani 1 d . . .
H12E H 0.5633 0.3291 0.9745 0.216 Uiso 1 calc R . .
H12F H 0.4673 0.3288 0.9325 0.216 Uiso 1 calc R . .
H12G H 0.5111 0.3187 0.8746 0.216 Uiso 1 calc R . .
C126 C 0.3911(6) 0.1671(9) 0.7978(7) 0.124(4) Uani 1 d . . .
H12H H 0.3509 0.1929 0.8089 0.186 Uiso 1 calc R . .
H12I H 0.3717 0.1051 0.7782 0.186 Uiso 1 calc R . .
H12J H 0.3949 0.1767 0.7510 0.186 Uiso 1 calc R . .
C127 C 0.7905(6) -0.0527(5) 0.5792(6) 0.069(2) Uani 1 d . . .
C128 C 0.7254(6) -0.0509(5) 0.5099(6) 0.074(2) Uani 1 d . . .
H12K H 0.7011 -0.0890 0.4482 0.089 Uiso 1 calc R . .
C129 C 0.7000(5) 0.0165(4) 0.5446(5) 0.0534(17) Uani 1 d . . .
C130 C 0.8392(7) -0.1151(6) 0.5784(7) 0.109(4) Uani 1 d . . .
H13A H 0.8851 -0.0978 0.6398 0.163 Uiso 1 calc R . .
H13B H 0.8630 -0.1152 0.5411 0.163 Uiso 1 calc R . .
H13C H 0.8012 -0.1728 0.5537 0.163 Uiso 1 calc R . .
C131 C 0.6317(4) 0.0465(4) 0.4992(5) 0.0521(17) Uani 1 d . . .
C132 C 0.6013(5) 0.0303(5) 0.4101(5) 0.067(2) Uani 1 d . . .
H13D H 0.6270 0.0003 0.3804 0.081 Uiso 1 calc R . .
C133 C 0.5373(5) 0.0551(5) 0.3647(6) 0.071(2) Uani 1 d . . .
H13E H 0.5180 0.0409 0.3037 0.085 Uiso 1 calc R . .
C134 C 0.4993(5) 0.1012(5) 0.4055(5) 0.065(2) Uani 1 d . . .
C135 C 0.5279(5) 0.1182(5) 0.4954(6) 0.069(2) Uani 1 d . . .
H13F H 0.5027 0.1492 0.5251 0.082 Uiso 1 calc R . .
C136 C 0.5923(5) 0.0899(5) 0.5405(5) 0.065(2) Uani 1 d . . .
H13G H 0.6097 0.1002 0.6001 0.078 Uiso 1 calc R . .
C137 C 0.4308(6) 0.1363(5) 0.3564(6) 0.085(3) Uani 1 d . . .
H13H H 0.4047 0.0995 0.2906 0.102 Uiso 1 calc R . .
C138 C 0.4698(7) 0.2255(6) 0.3760(8) 0.121(4) Uani 1 d . . .
H13I H 0.4256 0.2465 0.3438 0.181 Uiso 1 calc R . .
H13J H 0.5106 0.2255 0.3564 0.181 Uiso 1 calc R . .
H13K H 0.4991 0.2631 0.4407 0.181 Uiso 1 calc R . .
C139 C 0.3617(6) 0.1312(8) 0.3746(8) 0.111(4) Uani 1 d . . .
H13L H 0.3202 0.1535 0.3407 0.167 Uiso 1 calc R . .
H13M H 0.3849 0.1655 0.4389 0.167 Uiso 1 calc R . .
H13N H 0.3342 0.0711 0.3562 0.167 Uiso 1 calc R . .
Zn2 Zn 0.75637(5) 0.29341(5) 0.21768(5) 0.0459(2) Uani 1 d . . .
O3 O 0.7147(3) 0.3851(3) 0.2173(3) 0.0495(11) Uani 1 d . . .
O4 O 0.6337(3) 0.4801(3) 0.1548(3) 0.0645(14) Uani 1 d . . .
H4C H 0.6651 0.4537 0.1434 0.097 Uiso 1 calc R . .
N201 N 0.6837(3) 0.1697(3) 0.1666(3) 0.0464(13) Uani 1 d . . .
N202 N 0.8133(3) 0.2598(4) 0.1470(4) 0.0545(15) Uani 1 d . . .
N203 N 0.8509(3) 0.2911(3) 0.3265(3) 0.0490(14) Uani 1 d . . .
N204 N 0.7301(3) 0.1135(4) 0.1631(3) 0.0538(15) Uani 1 d . . .
N205 N 0.8429(3) 0.1913(4) 0.1524(4) 0.0590(16) Uani 1 d . . .
N206 N 0.8683(3) 0.2144(4) 0.3045(4) 0.0538(14) Uani 1 d . . .
B201 B 0.8263(6) 0.1488(6) 0.2050(5) 0.061(2) Uani 1 d . . .
H40A H 0.8500 0.1002 0.2009 0.073 Uiso 1 calc R . .
C201 C 0.6806(5) 0.0327(5) 0.1290(5) 0.0591(19) Uani 1 d . . .
C202 C 0.6010(5) 0.0349(5) 0.1084(5) 0.0585(18) Uani 1 d . . .
H20A H 0.5525 -0.0126 0.0823 0.070 Uiso 1 calc R . .
C203 C 0.6053(4) 0.1216(4) 0.1333(4) 0.0470(16) Uani 1 d . . .
C204 C 0.7112(6) -0.0448(5) 0.1141(6) 0.084(3) Uani 1 d . . .
H20B H 0.7717 -0.0260 0.1359 0.125 Uiso 1 calc R . .
H20C H 0.6797 -0.0849 0.0499 0.125 Uiso 1 calc R . .
H20D H 0.7019 -0.0737 0.1469 0.125 Uiso 1 calc R . .
C205 C 0.5373(4) 0.1575(4) 0.1290(4) 0.0460(15) Uani 1 d . . .
C206 C 0.5314(4) 0.2303(4) 0.1133(4) 0.0496(16) Uani 1 d . . .
H20E H 0.5714 0.2563 0.1036 0.060 Uiso 1 calc R . .
C207 C 0.4669(4) 0.2635(4) 0.1120(5) 0.0560(18) Uani 1 d . . .
H20F H 0.4648 0.3132 0.1026 0.067 Uiso 1 calc R . .
C208 C 0.4071(5) 0.2286(5) 0.1234(5) 0.0617(19) Uani 1 d . . .
C209 C 0.4128(5) 0.1556(5) 0.1390(5) 0.069(2) Uani 1 d . . .
H20G H 0.3725 0.1300 0.1485 0.082 Uiso 1 calc R . .
C210 C 0.4757(4) 0.1212(5) 0.1405(5) 0.0563(18) Uani 1 d . . .
H21A H 0.4772 0.0714 0.1497 0.068 Uiso 1 calc R . .
C211 C 0.3381(6) 0.2677(6) 0.1218(7) 0.090(3) Uani 1 d . . .
H21B H 0.3384 0.3050 0.0921 0.108 Uiso 1 calc R . .
C212 C 0.3588(8) 0.3259(9) 0.2092(9) 0.196(9) Uani 1 d . . .
H21C H 0.3132 0.3507 0.2044 0.294 Uiso 1 calc R . .
H21D H 0.4118 0.3721 0.2382 0.294 Uiso 1 calc R . .
H21E H 0.3655 0.2951 0.2452 0.294 Uiso 1 calc R . .
C213 C 0.2567(7) 0.2091(9) 0.0670(12) 0.247(13) Uani 1 d . . .
H21F H 0.2158 0.2397 0.0670 0.371 Uiso 1 calc R . .
H21G H 0.2520 0.1675 0.0898 0.371 Uiso 1 calc R . .
H21H H 0.2447 0.1787 0.0057 0.371 Uiso 1 calc R . .
C214 C 0.8785(5) 0.1694(6) 0.1033(5) 0.066(2) Uani 1 d . . .
C215 C 0.8731(4) 0.2245(5) 0.0666(5) 0.069(2) Uani 1 d . . .
H21I H 0.8936 0.2250 0.0285 0.082 Uiso 1 calc R . .
C216 C 0.8323(4) 0.2806(5) 0.0941(5) 0.0576(18) Uani 1 d . . .
C217 C 0.9190(5) 0.1022(6) 0.0958(5) 0.086(3) Uani 1 d . . .
H21J H 0.9405 0.0996 0.0561 0.129 Uiso 1 calc R . .
H21K H 0.8775 0.0465 0.0709 0.129 Uiso 1 calc R . .
H21L H 0.9661 0.1157 0.1553 0.129 Uiso 1 calc R . .
C218 C 0.8084(4) 0.3498(5) 0.0726(5) 0.064(2) Uani 1 d . . .
C219 C 0.7759(6) 0.3409(6) -0.0129(6) 0.077(2) Uani 1 d . . .
H21M H 0.7696 0.2893 -0.0587 0.092 Uiso 1 calc R . .
C220 C 0.7531(6) 0.4033(7) -0.0327(6) 0.088(3) Uani 1 d . . .
H22A H 0.7352 0.3962 -0.0916 0.106 Uiso 1 calc R . .
C221 C 0.7542(6) 0.4788(6) 0.0282(7) 0.083(3) Uani 1 d . . .
C222 C 0.7889(5) 0.4893(6) 0.1163(6) 0.072(2) Uani 1 d . . .
H22B H 0.7944 0.5405 0.1618 0.087 Uiso 1 calc R . .
C223 C 0.8145(5) 0.4267(6) 0.1364(5) 0.069(2) Uani 1 d . . .
H22C H 0.8376 0.4353 0.1965 0.083 Uiso 1 calc R . .
C224 C 0.7229(8) 0.5485(8) 0.0032(8) 0.107(3) Uani 1 d . . .
H22D H 0.7457 0.6023 0.0601 0.128 Uiso 1 calc R A 1
C225 C 0.7553(19) 0.5653(15) -0.045(2) 0.151(12) Uani 0.50 d P B 1
H22E H 0.7371 0.6109 -0.0596 0.227 Uiso 0.50 calc PR B 1
H22F H 0.7346 0.5130 -0.1009 0.227 Uiso 0.50 calc PR B 1
H22G H 0.8173 0.5839 -0.0093 0.227 Uiso 0.50 calc PR B 1
C25A C 0.7208(19) 0.6342(19) 0.078(2) 0.156(12) Uani 0.50 d P B 2
H22X H 0.7307 0.6839 0.0677 0.234 Uiso 0.50 calc PR B 2
H22Y H 0.7652 0.6469 0.1391 0.234 Uiso 0.50 calc PR B 2
H22Z H 0.6655 0.6218 0.0727 0.234 Uiso 0.50 calc PR B 2
C226 C 0.6290(10) 0.5232(9) -0.0464(13) 0.182(7) Uani 1 d . . .
H22H H 0.6114 0.5703 -0.0579 0.273 Uiso 1 calc R . .
H22I H 0.6085 0.5111 -0.0105 0.273 Uiso 1 calc R . .
H22J H 0.6052 0.4717 -0.1037 0.273 Uiso 1 calc R . .
C227 C 0.9212(4) 0.2107(5) 0.3797(5) 0.0558(18) Uani 1 d . . .
C228 C 0.9378(4) 0.2847(5) 0.4521(5) 0.0553(18) Uani 1 d . . .
H22K H 0.9726 0.2998 0.5139 0.066 Uiso 1 calc R . .
C229 C 0.8927(4) 0.3327(4) 0.4149(4) 0.0492(16) Uani 1 d . . .
C230 C 0.9530(5) 0.1365(5) 0.3798(6) 0.080(3) Uani 1 d . . .
H23A H 0.9297 0.0934 0.3178 0.121 Uiso 1 calc R . .
H23B H 0.9352 0.1109 0.4104 0.121 Uiso 1 calc R . .
H23C H 1.0149 0.1566 0.4113 0.121 Uiso 1 calc R . .
C231 C 0.8883(4) 0.4192(4) 0.4611(4) 0.0488(16) Uani 1 d . . .
C232 C 0.8852(4) 0.4789(4) 0.4267(5) 0.0552(17) Uani 1 d . . .
H23D H 0.8901 0.4656 0.3756 0.066 Uiso 1 calc R . .
C233 C 0.8753(5) 0.5559(5) 0.4659(5) 0.0603(19) Uani 1 d . . .
H23E H 0.8720 0.5943 0.4403 0.072 Uiso 1 calc R . .
C234 C 0.8700(5) 0.5793(4) 0.5418(5) 0.0611(19) Uani 1 d . . .
C235 C 0.8741(5) 0.5212(5) 0.5770(5) 0.067(2) Uani 1 d . . .
H23F H 0.8692 0.5352 0.6282 0.080 Uiso 1 calc R . .
C236 C 0.8853(5) 0.4421(4) 0.5384(5) 0.0602(19) Uani 1 d . . .
H23G H 0.8908 0.4045 0.5652 0.072 Uiso 1 calc R . .
C237 C 0.8566(5) 0.6634(5) 0.5833(5) 0.069(2) Uani 1 d . . .
H23H H 0.8644 0.6982 0.5535 0.083 Uiso 1 calc R . .
C238 C 0.9217(6) 0.7160(5) 0.6833(6) 0.084(3) Uani 1 d . . .
H23I H 0.9102 0.7696 0.7068 0.126 Uiso 1 calc R . .
H23J H 0.9785 0.7293 0.6927 0.126 Uiso 1 calc R . .
H23K H 0.9181 0.6828 0.7147 0.126 Uiso 1 calc R . .
C239 C 0.7679(6) 0.6487(6) 0.5632(7) 0.102(3) Uani 1 d . . .
H23L H 0.7601 0.7041 0.5887 0.153 Uiso 1 calc R . .
H23M H 0.7569 0.6131 0.5896 0.153 Uiso 1 calc R . .
H23N H 0.7284 0.6193 0.4980 0.153 Uiso 1 calc R . .
N5 N -0.023(3) 0.0546(18) 0.568(2) 0.238(17) Uani 0.50 d PU C 1
C17 C -0.0472(12) 0.0986(14) 0.5830(13) 0.082(6) Uani 0.50 d PU C 1
C18 C -0.0973(12) 0.1706(16) 0.5827(10) 0.142(12) Uani 0.50 d PU C 1
H18A H -0.0596 0.2249 0.5983 0.213 Uiso 0.50 calc PR C 1
H18B H -0.1145 0.1801 0.6268 0.213 Uiso 0.50 calc PR C 1
H18C H -0.1476 0.1496 0.5228 0.213 Uiso 0.50 calc PR C 1
N6 N -0.2472(12) 0.0570(14) 0.3443(12) 0.103(7) Uani 0.50 d PU D 1
C19 C -0.2697(15) 0.119(2) 0.3557(12) 0.116(11) Uani 0.50 d PU D 1
C20 C -0.2922(9) 0.1871(10) 0.3726(9) 0.055(4) Uani 0.50 d PU D 1
H20H H -0.2920 0.2116 0.3331 0.083 Uiso 0.50 calc PR D 1
H20I H -0.2525 0.2295 0.4353 0.083 Uiso 0.50 calc PR D 1
H20J H -0.3493 0.1718 0.3623 0.083 Uiso 0.50 calc PR D 1
N7 N 0.1141(17) 0.2965(16) 0.6573(15) 0.125(9) Uani 0.50 d PU E 1
C21 C 0.175(2) 0.2958(14) 0.6621(17) 0.110(10) Uani 0.50 d PU E 1
C22 C 0.2591(18) 0.2982(13) 0.6818(19) 0.157(13) Uani 0.50 d PU E 1
H22L H 0.2986 0.3281 0.7469 0.236 Uiso 0.50 calc PR E 1
H22M H 0.2755 0.3288 0.6539 0.236 Uiso 0.50 calc PR E 1
H22N H 0.2607 0.2393 0.6580 0.236 Uiso 0.50 calc PR E 1
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'
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
N2 Ni N2 180.0 2_666 . ?
N2 Ni N1 89.64(18) 2_666 . ?
N2 Ni N1 90.36(18) . . ?
N2 Ni N1 90.36(18) 2_666 2_666 ?
N2 Ni N1 89.64(18) . 2_666 ?
N1 Ni N1 179.998(1) . 2_666 ?
C1 N1 C8 106.8(4) . . ?
C1 N1 Ni 127.0(3) . . ?
C8 N1 Ni 126.1(4) . . ?
C16 N2 C9 105.4(4) . . ?
C16 N2 Ni 127.2(3) . . ?
C9 N2 Ni 127.3(4) . . ?
C8 N3 C9 121.7(5) . . ?
C16 N4 C1 120.2(5) . 2_666 ?
N4 C1 N1 127.9(5) 2_666 . ?
N4 C1 C2 121.6(5) 2_666 . ?
N1 C1 C2 110.4(4) . . ?
C7 C2 C3 122.3(5) . . ?
C7 C2 C1 106.5(5) . . ?
C3 C2 C1 131.2(5) . . ?
C4 C3 C2 118.4(5) . . ?
O1 C4 C3 122.8(5) . . ?
O1 C4 C5 118.9(5) . . ?
C3 C4 C5 118.3(5) . . ?
O2 C5 C6 121.8(5) . . ?
O2 C5 C4 114.8(5) . . ?
C6 C5 C4 123.4(5) . . ?
C7 C6 C5 115.1(5) . . ?
C2 C7 C6 122.4(5) . . ?
C2 C7 C8 106.8(5) . . ?
C6 C7 C8 130.8(5) . . ?
N3 C8 N1 128.0(5) . . ?
N3 C8 C7 122.4(5) . . ?
N1 C8 C7 109.4(5) . . ?
N3 C9 N2 126.3(5) . . ?
N3 C9 C10 122.1(5) . . ?
N2 C9 C10 111.6(5) . . ?
C15 C10 C11 120.9(5) . . ?
C15 C10 C9 105.9(4) . . ?
C11 C10 C9 133.2(5) . . ?
C12 C11 C10 118.5(5) . . ?
O3 C12 C11 126.2(5) . . ?
O3 C12 C13 113.8(5) . . ?
C11 C12 C13 120.0(5) . . ?
C14 C13 O4 119.9(5) . . ?
C14 C13 C12 122.7(5) . . ?
O4 C13 C12 117.4(5) . . ?
C13 C14 C15 115.8(5) . . ?
C10 C15 C14 122.1(5) . . ?
C10 C15 C16 106.6(5) . . ?
C14 C15 C16 131.3(5) . . ?
N4 C16 N2 127.8(5) . . ?
N4 C16 C15 121.7(5) . . ?
N2 C16 C15 110.5(4) . . ?
O1 Zn1 N101 127.0(2) . . ?
O1 Zn1 N103 131.6(2) . . ?
N101 Zn1 N103 96.9(2) . . ?
O1 Zn1 N102 108.92(18) . . ?
N101 Zn1 N102 92.6(2) . . ?
N103 Zn1 N102 85.4(2) . . ?
O1 Zn1 O2 77.87(15) . . ?
N101 Zn1 O2 86.8(2) . . ?
N103 Zn1 O2 86.36(18) . . ?
N102 Zn1 O2 171.61(17) . . ?
C4 O1 Zn1 118.4(4) . . ?
C5 O2 Zn1 108.8(3) . . ?
C103 N101 N104 110.0(6) . . ?
C103 N101 Zn1 134.1(5) . . ?
N104 N101 Zn1 113.2(5) . . ?
C116 N102 N105 107.1(5) . . ?
C116 N102 Zn1 143.8(4) . . ?
N105 N102 Zn1 109.1(4) . . ?
C129 N103 N106 107.0(5) . . ?
C129 N103 Zn1 139.0(4) . . ?
N106 N103 Zn1 113.2(4) . . ?
C101 N104 N101 107.7(7) . . ?
C101 N104 B101 130.9(6) . . ?
N101 N104 B101 120.5(6) . . ?
C114 N105 N102 108.7(5) . . ?
C114 N105 B101 129.4(5) . . ?
N102 N105 B101 121.3(5) . . ?
C127 N106 N103 108.0(6) . . ?
C127 N106 B101 132.3(6) . . ?
N103 N106 B101 119.7(5) . . ?
N104 B101 N106 111.3(6) . . ?
N104 B101 N105 109.8(6) . . ?
N106 B101 N105 108.8(6) . . ?
N104 C101 C102 108.5(7) . . ?
N104 C101 C104 122.0(9) . . ?
C102 C101 C104 129.5(8) . . ?
C101 C102 C103 106.0(8) . . ?
N101 C103 C102 107.7(7) . . ?
N101 C103 C105 123.1(7) . . ?
C102 C103 C105 129.1(8) . . ?
C110 C105 C106 117.3(8) . . ?
C110 C105 C103 122.1(7) . . ?
C106 C105 C103 120.6(7) . . ?
C107 C106 C105 121.8(8) . . ?
C108 C107 C106 121.2(9) . . ?
C107 C108 C109 118.4(8) . . ?
C107 C108 C111 122.1(8) . . ?
C109 C108 C111 119.3(8) . . ?
C108 C109 C110 119.7(8) . . ?
C105 C110 C109 121.5(8) . . ?
C113 C111 C112 111.2(8) . . ?
C113 C111 C108 112.2(7) . . ?
C112 C111 C108 113.2(8) . . ?
N105 C114 C115 108.5(6) . . ?
N105 C114 C117 123.0(7) . . ?
C115 C114 C117 128.5(7) . . ?
C114 C115 C116 105.9(6) . . ?
N102 C116 C115 109.8(6) . . ?
N102 C116 C118 122.6(5) . . ?
C115 C116 C118 127.5(6) . . ?
C119 C118 C123 117.5(6) . . ?
C119 C118 C116 122.4(6) . . ?
C123 C118 C116 120.1(6) . . ?
C120 C119 C118 120.4(6) . . ?
C119 C120 C121 121.7(7) . . ?
C122 C121 C120 118.0(6) . . ?
C122 C121 C124 121.1(7) . . ?
C120 C121 C124 120.9(7) . . ?
C121 C122 C123 121.2(7) . . ?
C122 C123 C118 121.1(7) . . ?
C126 C124 C125 111.4(9) . . ?
C126 C124 C121 112.9(7) . . ?
C125 C124 C121 110.1(8) . . ?
C128 C127 N106 108.8(6) . . ?
C128 C127 C130 128.7(8) . . ?
N106 C127 C130 122.4(7) . . ?
C127 C128 C129 107.3(7) . . ?
N103 C129 C128 108.8(6) . . ?
N103 C129 C131 121.0(6) . . ?
C128 C129 C131 130.2(7) . . ?
C136 C131 C132 117.1(7) . . ?
C136 C131 C129 122.1(6) . . ?
C132 C131 C129 120.7(6) . . ?
C133 C132 C131 123.0(7) . . ?
C132 C133 C134 120.9(8) . . ?
C133 C134 C135 117.6(7) . . ?
C133 C134 C137 121.3(8) . . ?
C135 C134 C137 121.0(8) . . ?
C136 C135 C134 120.7(7) . . ?
C135 C136 C131 120.6(7) . . ?
C139 C137 C138 111.5(9) . . ?
C139 C137 C134 113.6(8) . . ?
C138 C137 C134 110.6(7) . . ?
O3 Zn2 N202 117.0(2) . . ?
O3 Zn2 N203 125.9(2) . . ?
N202 Zn2 N203 92.6(2) . . ?
O3 Zn2 N201 124.8(2) . . ?
N202 Zn2 N201 94.1(2) . . ?
N203 Zn2 N201 94.0(2) . . ?
C12 O3 Zn2 128.3(4) . . ?
C203 N201 N204 106.0(5) . . ?
C203 N201 Zn2 142.5(4) . . ?
N204 N201 Zn2 111.5(4) . . ?
C216 N202 N205 106.4(5) . . ?
C216 N202 Zn2 141.1(5) . . ?
N205 N202 Zn2 112.5(4) . . ?
C229 N203 N206 106.5(5) . . ?
C229 N203 Zn2 140.1(4) . . ?
N206 N203 Zn2 112.0(4) . . ?
C201 N204 N201 110.0(5) . . ?
C201 N204 B201 129.6(6) . . ?
N201 N204 B201 119.9(6) . . ?
C214 N205 N202 111.0(7) . . ?
C214 N205 B201 129.6(6) . . ?
N202 N205 B201 119.3(5) . . ?
C227 N206 N203 109.5(5) . . ?
C227 N206 B201 130.9(6) . . ?
N203 N206 B201 119.6(5) . . ?
N204 B201 N205 109.0(6) . . ?
N204 B201 N206 109.7(6) . . ?
N205 B201 N206 110.7(7) . . ?
N204 C201 C202 107.9(6) . . ?
N204 C201 C204 123.6(7) . . ?
C202 C201 C204 128.4(7) . . ?
C201 C202 C203 106.3(7) . . ?
N201 C203 C202 109.8(6) . . ?
N201 C203 C205 123.2(6) . . ?
C202 C203 C205 127.0(7) . . ?
C210 C205 C206 117.2(6) . . ?
C210 C205 C203 121.0(6) . . ?
C206 C205 C203 121.7(6) . . ?
C207 C206 C205 119.8(7) . . ?
C208 C207 C206 123.1(7) . . ?
C207 C208 C209 117.2(6) . . ?
C207 C208 C211 121.0(7) . . ?
C209 C208 C211 121.8(7) . . ?
C210 C209 C208 121.1(7) . . ?
C209 C210 C205 121.6(7) . . ?
C213 C211 C212 115.1(11) . . ?
C213 C211 C208 114.6(8) . . ?
C212 C211 C208 112.7(8) . . ?
N205 C214 C215 106.0(7) . . ?
N205 C214 C217 126.0(8) . . ?
C215 C214 C217 128.0(7) . . ?
C214 C215 C216 109.0(7) . . ?
N202 C216 C215 107.6(7) . . ?
N202 C216 C218 120.8(6) . . ?
C215 C216 C218 131.6(7) . . ?
C219 C218 C223 116.6(8) . . ?
C219 C218 C216 121.0(7) . . ?
C223 C218 C216 122.4(7) . . ?
C220 C219 C218 121.0(8) . . ?
C219 C220 C221 123.7(9) . . ?
C220 C221 C222 115.4(9) . . ?
C220 C221 C224 123.4(10) . . ?
C222 C221 C224 121.1(9) . . ?
C223 C222 C221 120.2(8) . . ?
C222 C223 C218 122.8(8) . . ?
C225 C224 C226 112.0(17) . . ?
C225 C224 C221 109.2(12) . . ?
C226 C224 C221 111.6(10) . . ?
C225 C224 C25A 116.0(14) . . ?
C226 C224 C25A 85.7(14) . . ?
C221 C224 C25A 120.4(12) . . ?
N206 C227 C228 108.2(6) . . ?
N206 C227 C230 123.2(6) . . ?
C228 C227 C230 128.6(7) . . ?
C227 C228 C229 105.3(6) . . ?
N203 C229 C228 110.5(6) . . ?
N203 C229 C231 120.3(6) . . ?
C228 C229 C231 129.2(6) . . ?
C236 C231 C232 118.2(6) . . ?
C236 C231 C229 120.5(6) . . ?
C232 C231 C229 121.2(6) . . ?
C233 C232 C231 120.9(7) . . ?
C232 C233 C234 121.9(7) . . ?
C233 C234 C235 117.7(7) . . ?
C233 C234 C237 121.6(7) . . ?
C235 C234 C237 120.7(7) . . ?
C234 C235 C236 121.4(7) . . ?
C231 C236 C235 119.8(7) . . ?
C239 C237 C234 110.9(7) . . ?
C239 C237 C238 112.3(8) . . ?
C234 C237 C238 112.7(7) . . ?
N5 C17 C18 166(3) . . ?
N6 C19 C20 177(2) . . ?
N7 C21 C22 172(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni N2 1.903(4) 2_666 ?
Ni N2 1.903(4) . ?
Ni N1 1.905(4) . ?
Ni N1 1.905(4) 2_666 ?
N1 C1 1.372(7) . ?
N1 C8 1.375(6) . ?
N2 C16 1.377(7) . ?
N2 C9 1.381(6) . ?
N3 C8 1.324(7) . ?
N3 C9 1.326(7) . ?
N4 C16 1.320(7) . ?
N4 C1 1.332(7) 2_666 ?
C1 N4 1.332(7) 2_666 ?
C1 C2 1.436(7) . ?
C2 C7 1.379(7) . ?
C2 C3 1.414(8) . ?
C3 C4 1.380(8) . ?
C4 O1 1.321(7) . ?
C4 C5 1.446(8) . ?
C5 O2 1.325(6) . ?
C5 C6 1.420(8) . ?
C6 C7 1.395(7) . ?
C7 C8 1.450(7) . ?
C9 C10 1.431(7) . ?
C10 C15 1.388(7) . ?
C10 C11 1.394(7) . ?
C11 C12 1.366(8) . ?
C12 O3 1.352(6) . ?
C12 C13 1.423(8) . ?
C13 C14 1.377(8) . ?
C13 O4 1.385(7) . ?
C14 C15 1.404(8) . ?
C15 C16 1.447(7) . ?
Zn1 O1 1.915(4) . ?
Zn1 N101 2.034(6) . ?
Zn1 N103 2.063(5) . ?
Zn1 N102 2.159(6) . ?
Zn1 O2 2.264(4) . ?
N101 C103 1.321(9) . ?
N101 N104 1.381(7) . ?
N102 C116 1.341(8) . ?
N102 N105 1.400(7) . ?
N103 C129 1.345(9) . ?
N103 N106 1.374(7) . ?
N104 C101 1.352(10) . ?
N104 B101 1.509(11) . ?
N105 C114 1.370(9) . ?
N105 B101 1.546(10) . ?
N106 C127 1.361(9) . ?
N106 B101 1.531(10) . ?
C101 C102 1.389(12) . ?
C101 C104 1.519(10) . ?
C102 C103 1.421(10) . ?
C103 C105 1.456(10) . ?
C105 C110 1.368(10) . ?
C105 C106 1.400(11) . ?
C106 C107 1.375(12) . ?
C107 C108 1.375(11) . ?
C108 C109 1.395(11) . ?
C108 C111 1.539(11) . ?
C109 C110 1.418(10) . ?
C111 C113 1.508(12) . ?
C111 C112 1.535(12) . ?
C114 C115 1.380(10) . ?
C114 C117 1.504(9) . ?
C115 C116 1.416(9) . ?
C116 C118 1.464(9) . ?
C118 C119 1.388(9) . ?
C118 C123 1.396(9) . ?
C119 C120 1.367(9) . ?
C120 C121 1.385(9) . ?
C121 C122 1.366(10) . ?
C121 C124 1.534(10) . ?
C122 C123 1.371(9) . ?
C124 C126 1.506(13) . ?
C124 C125 1.518(13) . ?
C127 C128 1.337(11) . ?
C127 C130 1.498(9) . ?
C128 C129 1.380(9) . ?
C129 C131 1.457(9) . ?
C131 C136 1.390(9) . ?
C131 C132 1.399(10) . ?
C132 C133 1.345(10) . ?
C133 C134 1.384(11) . ?
C134 C135 1.416(11) . ?
C134 C137 1.544(11) . ?
C135 C136 1.388(10) . ?
C137 C139 1.474(13) . ?
C137 C138 1.489(12) . ?
Zn2 O3 1.865(4) . ?
Zn2 N202 2.017(5) . ?
Zn2 N203 2.028(5) . ?
Zn2 N201 2.046(6) . ?
N201 C203 1.335(8) . ?
N201 N204 1.387(6) . ?
N202 C216 1.334(9) . ?
N202 N205 1.395(8) . ?
N203 C229 1.320(8) . ?
N203 N206 1.384(7) . ?
N204 C201 1.348(9) . ?
N204 B201 1.539(11) . ?
N205 C214 1.337(9) . ?
N205 B201 1.537(11) . ?
N206 C227 1.339(8) . ?
N206 B201 1.543(10) . ?
C201 C202 1.366(10) . ?
C201 C204 1.518(9) . ?
C202 C203 1.407(9) . ?
C203 C205 1.460(8) . ?
C205 C210 1.389(9) . ?
C205 C206 1.416(9) . ?
C206 C207 1.388(9) . ?
C207 C208 1.351(10) . ?
C208 C209 1.418(11) . ?
C208 C211 1.517(9) . ?
C209 C210 1.372(9) . ?
C211 C213 1.390(14) . ?
C211 C212 1.425(14) . ?
C214 C215 1.360(11) . ?
C214 C217 1.469(10) . ?
C215 C216 1.405(9) . ?
C216 C218 1.465(11) . ?
C218 C219 1.373(11) . ?
C218 C223 1.401(10) . ?
C219 C220 1.331(12) . ?
C220 C221 1.400(12) . ?
C221 C222 1.404(12) . ?
C221 C224 1.542(14) . ?
C222 C223 1.352(11) . ?
C224 C225 1.38(2) . ?
C224 C226 1.486(17) . ?
C224 C25A 1.68(3) . ?
C227 C228 1.379(9) . ?
C227 C230 1.490(9) . ?
C228 C229 1.397(9) . ?
C229 C231 1.491(9) . ?
C231 C236 1.385(9) . ?
C231 C232 1.405(9) . ?
C232 C233 1.368(9) . ?
C233 C234 1.384(10) . ?
C234 C235 1.389(10) . ?
C234 C237 1.514(10) . ?
C235 C236 1.409(9) . ?
C237 C239 1.493(12) . ?
C237 C238 1.523(11) . ?
N5 C17 0.95(2) . ?
C17 C18 1.66(3) . ?
N6 C19 1.20(4) . ?
C19 C20 1.29(4) . ?
N7 C21 1.11(3) . ?
C21 C22 1.43(4) . ?
