#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004149.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_7004149
loop_
_publ_author_name
'Havlíčková, Jana'
'Medová, Hana'
'Vitha, Tomáš'
'Kotek, Jan'
'Císařová, Ivana'
'Hermann, Petr'
_publ_section_title
;
 Coordination properties of cyclam (1,4,8,11-tetraazacyclotetradecane)
 endowed with two methylphosphonic acid pendant arms in the
 1,4-positions
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5378
_journal_page_last               5386
_journal_paper_doi               10.1039/b803235a
_journal_year                    2008
_chemical_formula_moiety         '3(C12 H28 N4 Ni O6 P2), 5(H2 O)'
_chemical_formula_sum            'C36 H94 N12 Ni3 O23 P6'
_chemical_formula_weight         1425.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   difmap
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.26620(10)
_cell_length_b                   15.26620(10)
_cell_length_c                   43.2280(4)
_cell_measurement_reflns_used    6775
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     8724.84(11)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            13307
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         13307
_refine_ls_number_restraints     406
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          1.315
_refine_ls_shift/su_mean         0.216
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+21.4274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                9407
_reflns_number_total             13307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803235a.txt
_cod_data_source_block           ni
_cod_database_code               7004149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.72300(12) 0.66294(18) 0.13909(4) 0.0310(3) Uani 1 1 d . . .
N1A N 0.5759(10) 0.5774(10) 0.1187(4) 0.061(4) Uani 1 1 d U . .
C2A C 0.5173(16) 0.6035(15) 0.1391(6) 0.102(6) Uani 1 1 d U . .
H21A H 0.5070 0.5680 0.1591 0.123 Uiso 1 1 calc R . .
H22A H 0.4500 0.5807 0.1298 0.123 Uiso 1 1 calc R . .
C3A C 0.5706(15) 0.7172(14) 0.1446(5) 0.109(6) Uani 1 1 d U . .
H31A H 0.5263 0.7362 0.1560 0.131 Uiso 1 1 calc R . .
H32A H 0.5915 0.7549 0.1249 0.131 Uiso 1 1 calc R . .
N4A N 0.6636(11) 0.7378(12) 0.1643(4) 0.060(4) Uani 1 1 d U . .
C5A C 0.7290(14) 0.8518(13) 0.1624(5) 0.066(5) Uani 1 1 d U . .
H51A H 0.6963 0.8840 0.1738 0.079 Uiso 1 1 calc R . .
H52A H 0.7363 0.8733 0.1405 0.079 Uiso 1 1 calc R . .
C6A C 0.8346(14) 0.8859(13) 0.1764(4) 0.056(4) Uani 1 1 d U . .
H61A H 0.8690 0.9599 0.1797 0.067 Uiso 1 1 calc R . .
H62A H 0.8248 0.8537 0.1969 0.067 Uiso 1 1 calc R . .
C7A C 0.9034(12) 0.8631(12) 0.1580(3) 0.045(4) Uani 1 1 d U . .
H71A H 0.9721 0.8993 0.1671 0.054 Uiso 1 1 calc R . .
H72A H 0.9077 0.8875 0.1365 0.054 Uiso 1 1 calc R . .
N8A N 0.8662(10) 0.7522(9) 0.1577(3) 0.040(3) Uani 1 1 d U . .
H81A H 0.8611 0.7345 0.1771 0.048 Uiso 1 1 d R . .
C9A C 0.9335(11) 0.7245(13) 0.1388(3) 0.038(3) Uani 1 1 d U . .
H91A H 0.9492 0.7590 0.1184 0.046 Uiso 1 1 calc R . .
H92A H 0.9979 0.7459 0.1498 0.046 Uiso 1 1 calc R . .
C10A C 0.8768(11) 0.6109(12) 0.1343(4) 0.036(3) Uani 1 1 d U . .
H101 H 0.9181 0.5908 0.1217 0.043 Uiso 1 1 calc R . .
H102 H 0.8641 0.5769 0.1546 0.043 Uiso 1 1 calc R . .
N11A N 0.7811(9) 0.5800(9) 0.1187(2) 0.027(3) Uani 1 1 d U . .
H111 H 0.7877 0.6129 0.0988 0.032 Uiso 1 1 d R . .
C12A C 0.7105(14) 0.4701(12) 0.1193(4) 0.040(4) Uani 1 1 d U . .
H121 H 0.6971 0.4471 0.1411 0.048 Uiso 1 1 calc R . .
H122 H 0.7427 0.4355 0.1091 0.048 Uiso 1 1 calc R . .
C13A C 0.6114(15) 0.4397(13) 0.1036(4) 0.057(5) Uani 1 1 d U . .
H131 H 0.6263 0.4690 0.0825 0.068 Uiso 1 1 calc R . .
H132 H 0.5744 0.3652 0.1013 0.068 Uiso 1 1 calc R . .
C14A C 0.5444(13) 0.4684(13) 0.1184(5) 0.070(5) Uani 1 1 d U . .
H141 H 0.5345 0.4445 0.1401 0.084 Uiso 1 1 calc R . .
H142 H 0.4777 0.4315 0.1080 0.084 Uiso 1 1 calc R . .
C15A C 0.5600(13) 0.6068(13) 0.0901(3) 0.071(4) Uani 1 1 d U . .
H151 H 0.5112 0.6313 0.0920 0.085 Uiso 1 1 calc R . .
H152 H 0.5311 0.5483 0.0758 0.085 Uiso 1 1 calc R . .
P1A P 0.6915(6) 0.7173(6) 0.07315(12) 0.109(3) Uani 1 1 d U . .
O11A O 0.7631(11) 0.7612(9) 0.0998(2) 0.057(3) Uani 1 1 d U . .
O12A O 0.7270(13) 0.6571(17) 0.0511(3) 0.229(11) Uani 1 1 d U . .
O13A O 0.6835(13) 0.7936(14) 0.0551(3) 0.162(8) Uani 1 1 d U . .
C16A C 0.6435(10) 0.7061(10) 0.1987(3) 0.049(3) Uani 1 1 d U . .
H161 H 0.5784 0.7001 0.2051 0.059 Uiso 1 1 calc R . .
H162 H 0.6976 0.7592 0.2116 0.059 Uiso 1 1 calc R . .
P2A P 0.6390(3) 0.5912(5) 0.20529(10) 0.0789(17) Uani 1 1 d U . .
O21A O 0.6793(9) 0.5653(9) 0.1770(2) 0.054(3) Uani 1 1 d U . .
O22A O 0.7109(12) 0.6058(15) 0.2349(3) 0.140(7) Uani 1 1 d U . .
O23A O 0.5391(9) 0.5134(12) 0.2173(3) 0.112(6) Uani 1 1 d U . .
Ni1B Ni 0.04773(11) 0.32907(18) 0.13879(4) 0.0274(3) Uani 1 1 d . . .
N1B N -0.0910(8) 0.2506(11) 0.1142(3) 0.047(3) Uani 1 1 d U . .
C2B C -0.1587(11) 0.2679(15) 0.1335(3) 0.064(5) Uani 1 1 d U . .
H21B H -0.1783 0.2230 0.1518 0.077 Uiso 1 1 calc R . .
H22B H -0.2209 0.2506 0.1217 0.077 Uiso 1 1 calc R . .
C3B C -0.1093(13) 0.3774(16) 0.1441(4) 0.073(5) Uani 1 1 d U . .
H31B H -0.1582 0.3881 0.1562 0.088 Uiso 1 1 calc R . .
H32B H -0.0878 0.4231 0.1260 0.088 Uiso 1 1 calc R . .
N4B N -0.0157(11) 0.4012(11) 0.1645(3) 0.047(3) Uani 1 1 d U . .
C5B C 0.0471(13) 0.5127(13) 0.1649(4) 0.047(4) Uani 1 1 d U . .
H51B H 0.0124 0.5414 0.1770 0.056 Uiso 1 1 calc R . .
H52B H 0.0557 0.5388 0.1435 0.056 Uiso 1 1 calc R . .
C6B C 0.1552(16) 0.5477(15) 0.1797(4) 0.059(5) Uani 1 1 d U . .
H61B H 0.1887 0.6213 0.1837 0.070 Uiso 1 1 calc R . .
H62B H 0.1450 0.5134 0.1999 0.070 Uiso 1 1 calc R . .
C7B C 0.2238(12) 0.5279(11) 0.1611(3) 0.041(4) Uani 1 1 d U . .
H71B H 0.2918 0.5625 0.1707 0.049 Uiso 1 1 calc R . .
H72B H 0.2297 0.5564 0.1401 0.049 Uiso 1 1 calc R . .
N8B N 0.1879(8) 0.4180(9) 0.1586(2) 0.030(3) Uani 1 1 d U . .
H81B H 0.1882 0.4061 0.1794 0.036 Uiso 1 1 d R . .
C9B C 0.2551(10) 0.3930(12) 0.1407(3) 0.038(3) Uani 1 1 d U . .
H91B H 0.3185 0.4147 0.1523 0.046 Uiso 1 1 calc R . .
H92B H 0.2727 0.4297 0.1207 0.046 Uiso 1 1 calc R . .
C10B C 0.2028(12) 0.2803(12) 0.1349(3) 0.034(3) Uani 1 1 d U . .
H103 H 0.2477 0.2631 0.1230 0.041 Uiso 1 1 calc R . .
H104 H 0.1855 0.2431 0.1547 0.041 Uiso 1 1 calc R . .
N11B N 0.1094(9) 0.2522(9) 0.1169(3) 0.026(2) Uani 1 1 d U . .
H113 H 0.1307 0.2697 0.0931 0.031 Uiso 1 1 d R . .
C12B C 0.0416(13) 0.1402(13) 0.1163(4) 0.042(4) Uani 1 1 d U . .
H123 H 0.0259 0.1141 0.1377 0.051 Uiso 1 1 calc R . .
H124 H 0.0767 0.1086 0.1059 0.051 Uiso 1 1 calc R . .
C13B C -0.0585(12) 0.1106(13) 0.0988(4) 0.060(4) Uani 1 1 d U . .
H133 H -0.0410 0.1412 0.0779 0.072 Uiso 1 1 calc R . .
H134 H -0.0959 0.0362 0.0961 0.072 Uiso 1 1 calc R . .
C14B C -0.1261(12) 0.1396(13) 0.1132(4) 0.074(5) Uani 1 1 d U . .
H143 H -0.1390 0.1139 0.1347 0.089 Uiso 1 1 calc R . .
H144 H -0.1916 0.1051 0.1021 0.089 Uiso 1 1 calc R . .
C15B C -0.0826(15) 0.2900(16) 0.0826(4) 0.085(6) Uani 1 1 d U . .
H153 H -0.1466 0.2883 0.0774 0.102 Uiso 1 1 calc R . .
H154 H -0.0746 0.2445 0.0680 0.102 Uiso 1 1 calc R . .
P1B P 0.0226(4) 0.4192(5) 0.07689(9) 0.0697(16) Uani 1 1 d U . .
O11B O 0.0946(8) 0.4374(9) 0.1022(2) 0.039(2) Uani 1 1 d U . .
O12B O 0.0719(11) 0.4214(10) 0.0445(2) 0.080(4) Uani 1 1 d U . .
O13B O -0.0108(14) 0.4956(12) 0.0736(3) 0.144(7) Uani 1 1 d U . .
C16B C -0.0431(13) 0.3612(13) 0.1966(3) 0.047(4) Uani 1 1 d U . .
H163 H -0.1072 0.3584 0.2024 0.057 Uiso 1 1 calc R . .
H164 H 0.0101 0.4087 0.2109 0.057 Uiso 1 1 calc R . .
P2B P -0.0579(3) 0.2369(3) 0.20141(9) 0.0556(12) Uani 1 1 d U . .
O21B O -0.0020(8) 0.2223(8) 0.1744(2) 0.048(3) Uani 1 1 d U . .
O22B O 0.0023(10) 0.2466(9) 0.2331(2) 0.067(3) Uani 1 1 d U . .
O23B O -0.1677(10) 0.1572(13) 0.2060(3) 0.129(6) Uani 1 1 d U . .
Ni1C Ni 0.39068(14) 0.00728(14) 0.13499(2) 0.0262(4) Uani 1 1 d . . .
N1C N 0.2532(10) -0.0642(9) 0.1088(3) 0.033(3) Uani 1 1 d U . .
C2C C 0.1901(10) -0.0330(10) 0.1246(3) 0.036(3) Uani 1 1 d U . .
H21C H 0.1609 -0.0755 0.1433 0.043 Uiso 1 1 calc R A .
H22C H 0.1335 -0.0441 0.1109 0.043 Uiso 1 1 calc R . .
C3C C 0.2480(11) 0.0775(9) 0.1342(3) 0.039(3) Uani 1 1 d U A .
H31C H 0.2747 0.1209 0.1156 0.047 Uiso 1 1 calc R . .
H32C H 0.2019 0.0954 0.1451 0.047 Uiso 1 1 calc R . .
N4C N 0.3339(11) 0.0959(9) 0.1552(3) 0.042(3) Uani 1 1 d U A .
C5C C 0.4096(14) 0.2058(11) 0.1560(4) 0.054(4) Uani 1 1 d U . .
H51C H 0.3793 0.2422 0.1664 0.065 Uiso 1 1 calc R A .
H52C H 0.4265 0.2315 0.1345 0.065 Uiso 1 1 calc R . .
C6C C 0.5120(14) 0.2298(13) 0.1739(4) 0.048(4) Uani 1 1 d U . .
H61C H 0.5527 0.3037 0.1772 0.058 Uiso 1 1 calc R . .
H62C H 0.4933 0.1973 0.1945 0.058 Uiso 1 1 calc R . .
C7C C 0.5762(13) 0.1970(12) 0.1584(3) 0.044(4) Uani 1 1 d U . .
H71C H 0.6413 0.2252 0.1697 0.052 Uiso 1 1 calc R A .
H72C H 0.5910 0.2246 0.1372 0.052 Uiso 1 1 calc R . .
N8C N 0.5295(9) 0.0860(9) 0.1569(3) 0.032(3) Uani 1 1 d U . .
H81C H 0.5117 0.0600 0.1774 0.038 Uiso 1 1 d R . .
C9C C 0.5918(11) 0.0520(11) 0.1407(3) 0.033(3) Uani 1 1 d U . .
H91C H 0.6529 0.0695 0.1531 0.040 Uiso 1 1 calc R A .
H92C H 0.6137 0.0868 0.1205 0.040 Uiso 1 1 calc R . .
C10C C 0.5324(13) -0.0602(11) 0.1357(3) 0.034(3) Uani 1 1 d U B .
H105 H 0.5746 -0.0828 0.1248 0.041 Uiso 1 1 calc R . .
H106 H 0.5121 -0.0954 0.1559 0.041 Uiso 1 1 calc R . .
N11C N 0.4435(10) -0.0849(9) 0.1175(3) 0.032(3) Uani 1 1 d U B .
H115 H 0.4595 -0.0630 0.0972 0.038 Uiso 1 1 d R . .
C12C C 0.3665(14) -0.1932(13) 0.1175(4) 0.054(4) Uani 1 1 d U . .
H125 H 0.3433 -0.2151 0.1390 0.064 Uiso 1 1 calc R A .
H126 H 0.3975 -0.2327 0.1099 0.064 Uiso 1 1 calc R . .
C13C C 0.2745(13) -0.2163(13) 0.0971(4) 0.049(4) Uani 1 1 d U . .
H135 H 0.2992 -0.1884 0.0762 0.059 Uiso 1 1 calc R . .
H136 H 0.2319 -0.2907 0.0950 0.059 Uiso 1 1 calc R . .
C14C C 0.2104(11) -0.1762(12) 0.1085(3) 0.044(4) Uani 1 1 d U . .
H145 H 0.1896 -0.2010 0.1299 0.053 Uiso 1 1 calc R A .
H146 H 0.1482 -0.2062 0.0957 0.053 Uiso 1 1 calc R . .
C15C C 0.2751(14) -0.0175(14) 0.0761(4) 0.065(5) Uani 1 1 d U . .
H155 H 0.2186 -0.0066 0.0702 0.078 Uiso 1 1 calc R A .
H156 H 0.2743 -0.0680 0.0615 0.078 Uiso 1 1 calc R . .
P1C P 0.3884(3) 0.0967(3) 0.07030(9) 0.0442(10) Uani 1 1 d U B .
O11C O 0.4514(7) 0.1104(7) 0.09823(19) 0.030(2) Uani 1 1 d U B .
O12C O 0.4375(8) 0.0822(9) 0.0410(2) 0.061(3) Uani 1 1 d U . .
O13C O 0.3669(7) 0.1809(7) 0.0634(2) 0.053(3) Uani 1 1 d U . .
C16C C 0.3009(11) 0.0594(9) 0.1889(3) 0.055(4) Uani 1 1 d U A 1
H165 H 0.2403 0.0666 0.1940 0.065 Uiso 0.606(8) 1 d PR B 1
H166 H 0.3554 0.1068 0.2036 0.065 Uiso 0.606(8) 1 d PR B 1
H167 H 0.3392 0.1165 0.2033 0.065 Uiso 0.394(8) 1 d PR B 2
H168 H 0.2290 0.0414 0.1903 0.065 Uiso 0.394(8) 1 d PR B 2
O21C O 0.3259(8) -0.0902(8) 0.1729(2) 0.037(2) Uani 1 1 d U A 1
P2C P 0.2686(4) -0.0705(4) 0.19548(12) 0.0289(11) Uiso 0.606(8) 1 d PU A 1
O22C O 0.3057(10) -0.0757(9) 0.2283(3) 0.034(3) Uiso 0.606(8) 1 d PU A 1
O23C O 0.1552(8) -0.1339(8) 0.1958(2) 0.030(2) Uiso 0.606(8) 1 d PU A 1
P2D P 0.3090(5) -0.0270(5) 0.20142(14) 0.0198(14) Uiso 0.394(8) 1 d PU B 2
O22D O 0.2227(9) -0.0938(9) 0.2238(3) 0.016(3) Uiso 0.394(8) 1 d PU B 2
O23D O 0.4081(10) 0.0373(9) 0.2185(3) 0.020(3) Uiso 0.394(8) 1 d PU B 2
O1W O 0.6577(10) 0.2321(12) 0.0759(4) 0.114(5) Uani 1 1 d . . .
O2W O 0.1035(7) 0.0083(7) 0.0293(2) 0.046(2) Uani 1 1 d . . .
O3W O 0.4420(7) 0.6819(7) 0.03334(18) 0.056(3) Uani 1 1 d . . .
O4W O 0.7811(9) 0.3849(12) 0.0364(3) 0.093(5) Uani 1 1 d . . .
O5W O 0.9419(14) 0.8866(11) 0.0676(4) 0.042(4) Uani 0.50 1 d P . .
O6W O 0.3024(17) 0.5630(17) 0.0803(6) 0.077(8) Uani 0.50 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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N11A Ni1A N8A 86.2(3) . . ?
N11A Ni1A O21A 88.7(5) . . ?
N8A Ni1A O21A 91.2(4) . . ?
N11A Ni1A N4A 173.4(6) . . ?
N8A Ni1A N4A 92.4(5) . . ?
O21A Ni1A N4A 84.8(6) . . ?
N11A Ni1A O11A 91.8(4) . . ?
N8A Ni1A O11A 90.5(5) . . ?
O21A Ni1A O11A 178.3(4) . . ?
N4A Ni1A O11A 94.6(5) . . ?
N11A Ni1A N1A 95.2(5) . . ?
N8A Ni1A N1A 177.1(5) . . ?
O21A Ni1A N1A 91.4(5) . . ?
N4A Ni1A N1A 86.5(4) . . ?
O11A Ni1A N1A 86.9(5) . . ?
C15A N1A C2A 102.9(15) . . ?
C15A N1A C14A 110.2(14) . . ?
C2A N1A C14A 114.6(16) . . ?
C15A N1A Ni1A 118.2(12) . . ?
C2A N1A Ni1A 100.7(10) . . ?
C14A N1A Ni1A 109.9(10) . . ?
N1A C2A C3A 111.0(18) . . ?
N1A C2A H21A 109.2 . . ?
C3A C2A H21A 109.3 . . ?
N1A C2A H22A 109.6 . . ?
C3A C2A H22A 109.8 . . ?
H21A C2A H22A 107.9 . . ?
C2A C3A N4A 103.4(15) . . ?
C2A C3A H31A 110.7 . . ?
N4A C3A H31A 111.1 . . ?
C2A C3A H32A 111.4 . . ?
N4A C3A H32A 111.1 . . ?
H31A C3A H32A 109.2 . . ?
C5A N4A C16A 109.2(13) . . ?
C5A N4A C3A 102.3(14) . . ?
C16A N4A C3A 116.5(14) . . ?
C5A N4A Ni1A 112.5(11) . . ?
C16A N4A Ni1A 113.8(10) . . ?
C3A N4A Ni1A 101.9(10) . . ?
N4A C5A C6A 110.0(15) . . ?
N4A C5A H51A 109.8 . . ?
C6A C5A H51A 109.6 . . ?
N4A C5A H52A 109.3 . . ?
C6A C5A H52A 109.9 . . ?
H51A C5A H52A 108.2 . . ?
C7A C6A C5A 116.8(14) . . ?
C7A C6A H61A 107.3 . . ?
C5A C6A H61A 108.2 . . ?
C7A C6A H62A 108.4 . . ?
C5A C6A H62A 108.4 . . ?
H61A C6A H62A 107.4 . . ?
C6A C7A N8A 110.9(13) . . ?
C6A C7A H71A 110.1 . . ?
N8A C7A H71A 109.1 . . ?
C6A C7A H72A 109.4 . . ?
N8A C7A H72A 109.4 . . ?
H71A C7A H72A 108.0 . . ?
C7A N8A C9A 113.0(12) . . ?
C7A N8A Ni1A 115.3(10) . . ?
C9A N8A Ni1A 104.2(9) . . ?
C7A N8A H81A 105.4 . . ?
C9A N8A H81A 113.4 . . ?
Ni1A N8A H81A 105.5 . . ?
C10A C9A N8A 107.9(12) . . ?
C10A C9A H91A 110.0 . . ?
N8A C9A H91A 109.9 . . ?
C10A C9A H92A 110.6 . . ?
N8A C9A H92A 110.2 . . ?
H91A C9A H92A 108.4 . . ?
N11A C10A C9A 109.7(13) . . ?
N11A C10A H101 109.7 . . ?
C9A C10A H101 109.3 . . ?
N11A C10A H102 110.0 . . ?
C9A C10A H102 109.9 . . ?
H101 C10A H102 108.3 . . ?
C10A N11A C12A 114.0(12) . . ?
C10A N11A Ni1A 105.9(9) . . ?
C12A N11A Ni1A 113.3(9) . . ?
C10A N11A H111 114.4 . . ?
C12A N11A H111 115.4 . . ?
Ni1A N11A H111 91.4 . . ?
N11A C12A C13A 113.2(13) . . ?
N11A C12A H121 109.2 . . ?
C13A C12A H121 109.1 . . ?
N11A C12A H122 109.1 . . ?
C13A C12A H122 108.2 . . ?
H121 C12A H122 107.9 . . ?
C14A C13A C12A 117.4(14) . . ?
C14A C13A H131 107.9 . . ?
C12A C13A H131 107.7 . . ?
C14A C13A H132 107.5 . . ?
C12A C13A H132 108.8 . . ?
H131 C13A H132 107.1 . . ?
C13A C14A N1A 117.5(17) . . ?
C13A C14A H141 107.9 . . ?
N1A C14A H141 108.3 . . ?
C13A C14A H142 108.1 . . ?
N1A C14A H142 107.5 . . ?
H141 C14A H142 107.2 . . ?
N1A C15A P1A 109.6(12) . . ?
N1A C15A H151 109.6 . . ?
P1A C15A H151 109.9 . . ?
N1A C15A H152 109.8 . . ?
P1A C15A H152 109.7 . . ?
H151 C15A H152 108.2 . . ?
O13A P1A O11A 112.9(10) . . ?
O13A P1A O12A 109.2(10) . . ?
O11A P1A O12A 109.6(7) . . ?
O13A P1A C15A 114.8(9) . . ?
O11A P1A C15A 107.2(7) . . ?
O12A P1A C15A 102.7(10) . . ?
P1A O11A Ni1A 114.1(8) . . ?
N4A C16A P2A 111.9(9) . . ?
N4A C16A H161 109.4 . . ?
P2A C16A H161 109.3 . . ?
N4A C16A H162 109.0 . . ?
P2A C16A H162 109.2 . . ?
H161 C16A H162 107.9 . . ?
O23A P2A O21A 117.8(9) . . ?
O23A P2A O22A 100.8(9) . . ?
O21A P2A O22A 109.8(7) . . ?
O23A P2A C16A 111.7(8) . . ?
O21A P2A C16A 108.4(7) . . ?
O22A P2A C16A 107.7(9) . . ?
P2A O21A Ni1A 118.4(8) . . ?
N8B Ni1B N11B 86.9(3) . . ?
N8B Ni1B O21B 93.5(4) . . ?
N11B Ni1B O21B 89.1(5) . . ?
N8B Ni1B N4B 91.9(5) . . ?
N11B Ni1B N4B 175.3(5) . . ?
O21B Ni1B N4B 86.4(5) . . ?
N8B Ni1B N1B 173.2(5) . . ?
N11B Ni1B N1B 93.4(4) . . ?
O21B Ni1B N1B 93.3(5) . . ?
N4B Ni1B N1B 88.3(3) . . ?
N8B Ni1B O11B 87.8(4) . . ?
N11B Ni1B O11B 91.7(4) . . ?
O21B Ni1B O11B 178.5(3) . . ?
N4B Ni1B O11B 92.9(5) . . ?
N1B Ni1B O11B 85.4(5) . . ?
C2B N1B C15B 112.6(13) . . ?
C2B N1B C14B 109.6(13) . . ?
C15B N1B C14B 110.2(12) . . ?
C2B N1B Ni1B 102.0(8) . . ?
C15B N1B Ni1B 112.1(10) . . ?
C14B N1B Ni1B 110.1(9) . . ?
N1B C2B C3B 111.5(13) . . ?
N1B C2B H21B 109.4 . . ?
C3B C2B H21B 109.2 . . ?
N1B C2B H22B 109.3 . . ?
C3B C2B H22B 109.3 . . ?
H21B C2B H22B 108.0 . . ?
C2B C3B N4B 108.6(14) . . ?
C2B C3B H31B 110.1 . . ?
N4B C3B H31B 110.2 . . ?
C2B C3B H32B 109.9 . . ?
N4B C3B H32B 109.6 . . ?
H31B C3B H32B 108.4 . . ?
C5B N4B C16B 110.5(13) . . ?
C5B N4B C3B 105.4(13) . . ?
C16B N4B C3B 113.3(14) . . ?
C5B N4B Ni1B 113.8(11) . . ?
C16B N4B Ni1B 112.6(9) . . ?
C3B N4B Ni1B 100.7(9) . . ?
N4B C5B C6B 111.0(14) . . ?
N4B C5B H51B 108.9 . . ?
C6B C5B H51B 109.1 . . ?
N4B C5B H52B 109.6 . . ?
C6B C5B H52B 110.1 . . ?
H51B C5B H52B 108.0 . . ?
C7B C6B C5B 116.0(13) . . ?
C7B C6B H61B 107.5 . . ?
C5B C6B H61B 108.1 . . ?
C7B C6B H62B 108.4 . . ?
C5B C6B H62B 109.1 . . ?
H61B C6B H62B 107.4 . . ?
C6B C7B N8B 112.0(13) . . ?
C6B C7B H71B 110.0 . . ?
N8B C7B H71B 108.7 . . ?
C6B C7B H72B 109.1 . . ?
N8B C7B H72B 109.0 . . ?
H71B C7B H72B 107.9 . . ?
C9B N8B C7B 114.7(12) . . ?
C9B N8B Ni1B 103.9(8) . . ?
C7B N8B Ni1B 116.7(9) . . ?
C9B N8B H81B 112.8 . . ?
C7B N8B H81B 96.7 . . ?
Ni1B N8B H81B 112.4 . . ?
N8B C9B C10B 109.9(12) . . ?
N8B C9B H91B 109.8 . . ?
C10B C9B H91B 110.0 . . ?
N8B C9B H92B 109.3 . . ?
C10B C9B H92B 109.7 . . ?
H91B C9B H92B 108.2 . . ?
N11B C10B C9B 107.5(12) . . ?
N11B C10B H103 110.1 . . ?
C9B C10B H103 109.8 . . ?
N11B C10B H104 110.6 . . ?
C9B C10B H104 110.3 . . ?
H103 C10B H104 108.5 . . ?
C10B N11B C12B 110.9(12) . . ?
C10B N11B Ni1B 104.0(8) . . ?
C12B N11B Ni1B 114.1(9) . . ?
C10B N11B H113 107.6 . . ?
C12B N11B H113 102.5 . . ?
Ni1B N11B H113 117.8 . . ?
N11B C12B C13B 111.1(14) . . ?
N11B C12B H123 109.7 . . ?
C13B C12B H123 109.6 . . ?
N11B C12B H124 109.7 . . ?
C13B C12B H124 108.5 . . ?
H123 C12B H124 108.1 . . ?
C14B C13B C12B 116.7(14) . . ?
C14B C13B H133 107.6 . . ?
C12B C13B H133 107.9 . . ?
C14B C13B H134 108.0 . . ?
C12B C13B H134 109.0 . . ?
H133 C13B H134 107.2 . . ?
C13B C14B N1B 116.7(14) . . ?
C13B C14B H143 107.8 . . ?
N1B C14B H143 108.1 . . ?
C13B C14B H144 108.3 . . ?
N1B C14B H144 108.3 . . ?
H143 C14B H144 107.3 . . ?
N1B C15B P1B 114.6(11) . . ?
N1B C15B H153 108.4 . . ?
P1B C15B H153 108.7 . . ?
N1B C15B H154 108.7 . . ?
P1B C15B H154 108.7 . . ?
H153 C15B H154 107.6 . . ?
O11B P1B O13B 115.9(8) . . ?
O11B P1B O12B 110.5(7) . . ?
O13B P1B O12B 104.0(8) . . ?
O11B P1B C15B 105.8(7) . . ?
O13B P1B C15B 113.2(10) . . ?
O12B P1B C15B 107.1(8) . . ?
P1B O11B Ni1B 118.3(7) . . ?
N4B C16B P2B 113.6(9) . . ?
N4B C16B H163 109.2 . . ?
P2B C16B H163 109.0 . . ?
N4B C16B H164 108.5 . . ?
P2B C16B H164 108.8 . . ?
H163 C16B H164 107.7 . . ?
O23B P2B O21B 117.2(7) . . ?
O23B P2B O22B 108.3(8) . . ?
O21B P2B O22B 109.2(6) . . ?
O23B P2B C16B 111.5(10) . . ?
O21B P2B C16B 106.2(7) . . ?
O22B P2B C16B 103.6(7) . . ?
P2B O21B Ni1B 117.5(7) . . ?
N8C Ni1C N11C 85.9(5) . . ?
N8C Ni1C O11C 88.4(4) . . ?
N11C Ni1C O11C 93.3(4) . . ?
N8C Ni1C O21C 92.1(4) . . ?
N11C Ni1C O21C 90.5(5) . . ?
O11C Ni1C O21C 176.2(4) . . ?
N8C Ni1C N4C 93.8(5) . . ?
N11C Ni1C N4C 176.6(5) . . ?
O11C Ni1C N4C 90.1(4) . . ?
O21C Ni1C N4C 86.1(4) . . ?
N8C Ni1C N1C 174.6(4) . . ?
N11C Ni1C N1C 94.4(5) . . ?
O11C Ni1C N1C 86.2(4) . . ?
O21C Ni1C N1C 93.4(4) . . ?
N4C Ni1C N1C 86.2(5) . . ?
C2C N1C C14C 113.5(11) . . ?
C2C N1C C15C 108.0(11) . . ?
C14C N1C C15C 113.0(11) . . ?
C2C N1C Ni1C 103.0(8) . . ?
C14C N1C Ni1C 110.1(9) . . ?
C15C N1C Ni1C 108.6(9) . . ?
N1C C2C C3C 112.5(11) . . ?
N1C C2C H21C 109.2 . . ?
C3C C2C H21C 109.1 . . ?
N1C C2C H22C 109.0 . . ?
C3C C2C H22C 109.1 . . ?
H21C C2C H22C 107.8 . . ?
N4C C3C C2C 109.9(10) . . ?
N4C C3C H31C 109.7 . . ?
C2C C3C H31C 109.9 . . ?
N4C C3C H32C 109.6 . . ?
C2C C3C H32C 109.5 . . ?
H31C C3C H32C 108.2 . . ?
C5C N4C C3C 109.7(11) . . ?
C5C N4C C16C 108.3(12) . . ?
C3C N4C C16C 113.8(12) . . ?
C5C N4C Ni1C 113.2(10) . . ?
C3C N4C Ni1C 103.2(8) . . ?
C16C N4C Ni1C 108.7(8) . . ?
N4C C5C C6C 112.6(13) . . ?
N4C C5C H51C 109.3 . . ?
C6C C5C H51C 108.9 . . ?
N4C C5C H52C 108.7 . . ?
C6C C5C H52C 109.3 . . ?
H51C C5C H52C 107.9 . . ?
C7C C6C C5C 116.3(12) . . ?
C7C C6C H61C 107.2 . . ?
C5C C6C H61C 108.4 . . ?
C7C C6C H62C 108.7 . . ?
C5C C6C H62C 108.5 . . ?
H61C C6C H62C 107.4 . . ?
C6C C7C N8C 113.1(13) . . ?
C6C C7C H71C 109.7 . . ?
N8C C7C H71C 108.8 . . ?
C6C C7C H72C 109.0 . . ?
N8C C7C H72C 108.6 . . ?
H71C C7C H72C 107.6 . . ?
C9C N8C C7C 113.6(12) . . ?
C9C N8C Ni1C 103.4(8) . . ?
C7C N8C Ni1C 117.0(9) . . ?
C9C N8C H81C 113.4 . . ?
C7C N8C H81C 108.1 . . ?
Ni1C N8C H81C 100.8 . . ?
N8C C9C C10C 110.1(12) . . ?
N8C C9C H91C 109.6 . . ?
C10C C9C H91C 109.9 . . ?
N8C C9C H92C 109.3 . . ?
C10C C9C H92C 109.7 . . ?
H91C C9C H92C 108.1 . . ?
N11C C10C C9C 109.1(12) . . ?
N11C C10C H105 109.7 . . ?
C9C C10C H105 109.4 . . ?
N11C C10C H106 110.2 . . ?
C9C C10C H106 110.0 . . ?
H105 C10C H106 108.3 . . ?
C10C N11C C12C 114.2(13) . . ?
C10C N11C Ni1C 104.9(8) . . ?
C12C N11C Ni1C 113.4(10) . . ?
C10C N11C H115 112.2 . . ?
C12C N11C H115 108.7 . . ?
Ni1C N11C H115 102.7 . . ?
N11C C12C C13C 112.4(15) . . ?
N11C C12C H125 109.2 . . ?
C13C C12C H125 109.2 . . ?
N11C C12C H126 109.6 . . ?
C13C C12C H126 108.5 . . ?
H125 C12C H126 107.9 . . ?
C14C C13C C12C 115.6(13) . . ?
C14C C13C H135 107.8 . . ?
C12C C13C H135 108.2 . . ?
C14C C13C H136 108.5 . . ?
C12C C13C H136 109.0 . . ?
H135 C13C H136 107.4 . . ?
C13C C14C N1C 118.5(13) . . ?
C13C C14C H145 107.2 . . ?
N1C C14C H145 107.6 . . ?
C13C C14C H146 107.9 . . ?
N1C C14C H146 108.1 . . ?
H145 C14C H146 107.1 . . ?
N1C C15C P1C 117.9(10) . . ?
N1C C15C H155 107.6 . . ?
P1C C15C H155 107.8 . . ?
N1C C15C H156 108.1 . . ?
P1C C15C H156 107.9 . . ?
H155 C15C H156 107.1 . . ?
O11C P1C O13C 116.2(7) . . ?
O11C P1C O12C 111.1(6) . . ?
O13C P1C O12C 106.7(6) . . ?
O11C P1C C15C 105.7(6) . . ?
O13C P1C C15C 110.4(7) . . ?
O12C P1C C15C 106.4(8) . . ?
P1C O11C Ni1C 119.8(6) . . ?
N4C C16C P2C 113.7(9) . . ?
N4C C16C H165 108.5 . . ?
P2C C16C H165 108.9 . . ?
N4C C16C H166 109.2 . . ?
P2C C16C H166 111.3 . . ?
H165 C16C H166 104.8 . . ?
N4C C16C H167 109.3 . . ?
P2C C16C H167 125.7 . . ?
H165 C16C H167 86.3 . . ?
N4C C16C H168 105.8 . . ?
P2C C16C H168 91.7 . . ?
H166 C16C H168 124.3 . . ?
H167 C16C H168 106.9 . . ?
P2C O21C Ni1C 120.1(6) . . ?
O21C P2C O23C 119.8(7) . . ?
O21C P2C O22C 109.6(7) . . ?
O23C P2C O22C 107.0(7) . . ?
O21C P2C C16C 105.2(6) . . ?
O23C P2C C16C 107.5(7) . . ?
O22C P2C C16C 107.1(7) . . ?
O23D P2D O22D 111.7(8) . . ?
O23D P2D H166 62.8 . . ?
O22D P2D H166 116.2 . . ?
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
Ni1A N11A 2.071(11) . ?
Ni1A N8A 2.073(13) . ?
Ni1A O21A 2.086(12) . ?
Ni1A N4A 2.088(14) . ?
Ni1A O11A 2.141(11) . ?
Ni1A N1A 2.143(12) . ?
N1A C15A 1.378(19) . ?
N1A C2A 1.45(3) . ?
N1A C14A 1.48(2) . ?
C2A C3A 1.524(17) . ?
C2A H21A 0.9900 . ?
C2A H22A 0.9900 . ?
C3A N4A 1.55(2) . ?
C3A H31A 0.9900 . ?
C3A H32A 0.9900 . ?
N4A C5A 1.51(2) . ?
N4A C16A 1.55(2) . ?
C5A C6A 1.55(3) . ?
C5A H51A 0.9900 . ?
C5A H52A 0.9900 . ?
C6A C7A 1.49(2) . ?
C6A H61A 0.9900 . ?
C6A H62A 0.9900 . ?
C7A N8A 1.49(2) . ?
C7A H71A 0.9900 . ?
C7A H72A 0.9900 . ?
N8A C9A 1.529(19) . ?
N8A H81A 0.8756 . ?
C9A C10A 1.514(14) . ?
C9A H91A 0.9900 . ?
C9A H92A 0.9900 . ?
C10A N11A 1.456(19) . ?
C10A H101 0.9900 . ?
C10A H102 0.9900 . ?
N11A C12A 1.47(2) . ?
N11A H111 0.9753 . ?
C12A C13A 1.50(2) . ?
C12A H121 0.9900 . ?
C12A H122 0.9900 . ?
C13A C14A 1.45(3) . ?
C13A H131 0.9900 . ?
C13A H132 0.9900 . ?
C14A H141 0.9900 . ?
C14A H142 0.9900 . ?
C15A P1A 2.006(18) . ?
C15A H151 0.9900 . ?
C15A H152 0.9900 . ?
P1A O13A 1.459(15) . ?
P1A O11A 1.498(13) . ?
P1A O12A 1.594(13) . ?
C16A P2A 1.744(16) . ?
C16A H161 0.9900 . ?
C16A H162 0.9900 . ?
P2A O23A 1.481(13) . ?
P2A O21A 1.510(12) . ?
P2A O22A 1.629(13) . ?
Ni1B N8B 2.061(12) . ?
Ni1B N11B 2.065(11) . ?
Ni1B O21B 2.088(11) . ?
Ni1B N4B 2.111(15) . ?
Ni1B N1B 2.126(10) . ?
Ni1B O11B 2.137(11) . ?
N1B C2B 1.452(18) . ?
N1B C15B 1.47(2) . ?
N1B C14B 1.50(2) . ?
C2B C3B 1.522(17) . ?
C2B H21B 0.9900 . ?
C2B H22B 0.9900 . ?
C3B N4B 1.56(2) . ?
C3B H31B 0.9900 . ?
C3B H32B 0.9900 . ?
N4B C5B 1.48(2) . ?
N4B C16B 1.49(2) . ?
C5B C6B 1.59(2) . ?
C5B H51B 0.9900 . ?
C5B H52B 0.9900 . ?
C6B C7B 1.47(2) . ?
C6B H61B 0.9900 . ?
C6B H62B 0.9900 . ?
C7B N8B 1.486(19) . ?
C7B H71B 0.9900 . ?
C7B H72B 0.9900 . ?
N8B C9B 1.478(17) . ?
N8B H81B 0.9182 . ?
C9B C10B 1.513(14) . ?
C9B H91B 0.9900 . ?
C9B H92B 0.9900 . ?
C10B N11B 1.485(18) . ?
C10B H103 0.9900 . ?
C10B H104 0.9900 . ?
N11B C12B 1.49(2) . ?
N11B H113 1.0734 . ?
C12B C13B 1.55(2) . ?
C12B H123 0.9900 . ?
C12B H124 0.9900 . ?
C13B C14B 1.45(2) . ?
C13B H133 0.9900 . ?
C13B H134 0.9900 . ?
C14B H143 0.9900 . ?
C14B H144 0.9900 . ?
C15B P1B 1.83(2) . ?
C15B H153 0.9900 . ?
C15B H154 0.9900 . ?
P1B O11B 1.475(11) . ?
P1B O13B 1.495(13) . ?
P1B O12B 1.583(11) . ?
C16B P2B 1.807(15) . ?
C16B H163 0.9900 . ?
C16B H164 0.9900 . ?
P2B O23B 1.513(14) . ?
P2B O21B 1.528(11) . ?
P2B O22B 1.615(12) . ?
Ni1C N8C 2.071(12) . ?
Ni1C N11C 2.082(10) . ?
Ni1C O11C 2.098(9) . ?
Ni1C O21C 2.100(10) . ?
Ni1C N4C 2.126(13) . ?
Ni1C N1C 2.143(12) . ?
N1C C2C 1.444(18) . ?
N1C C14C 1.495(19) . ?
N1C C15C 1.541(19) . ?
C2C C3C 1.519(18) . ?
C2C H21C 0.9900 . ?
C2C H22C 0.9900 . ?
C3C N4C 1.502(18) . ?
C3C H31C 0.9900 . ?
C3C H32C 0.9900 . ?
N4C C5C 1.488(19) . ?
N4C C16C 1.550(17) . ?
C5C C6C 1.61(2) . ?
C5C H51C 0.9900 . ?
C5C H52C 0.9900 . ?
C6C C7C 1.46(2) . ?
C6C H61C 0.9900 . ?
C6C H62C 0.9900 . ?
C7C N8C 1.475(19) . ?
C7C H71C 0.9900 . ?
C7C H72C 0.9900 . ?
N8C C9C 1.468(19) . ?
N8C H81C 0.9536 . ?
C9C C10C 1.50(2) . ?
C9C H91C 0.9900 . ?
C9C H92C 0.9900 . ?
C10C N11C 1.45(2) . ?
C10C H105 0.9900 . ?
C10C H106 0.9900 . ?
N11C C12C 1.47(2) . ?
N11C H115 0.9282 . ?
C12C C13C 1.54(2) . ?
C12C H125 0.9900 . ?
C12C H126 0.9900 . ?
C13C C14C 1.48(2) . ?
C13C H135 0.9900 . ?
C13C H136 0.9900 . ?
C14C H145 0.9900 . ?
C14C H146 0.9900 . ?
C15C P1C 1.754(18) . ?
C15C H155 0.9900 . ?
C15C H156 0.9900 . ?
P1C O11C 1.491(10) . ?
P1C O13C 1.506(11) . ?
P1C O12C 1.544(11) . ?
C16C P2C 1.811(13) . ?
C16C H165 1.0086 . ?
C16C H166 1.0079 . ?
C16C H167 0.9900 . ?
C16C H168 0.9900 . ?
O21C P2C 1.438(11) . ?
P2C O23C 1.503(12) . ?
P2C O22C 1.543(13) . ?
P2D O23D 1.520(14) . ?
P2D O22D 1.538(14) . ?
P2D H166 1.7996 . ?
