#------------------------------------------------------------------------------
#$Date: 2025-04-05 14:34:42 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312762.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312762
loop_
_publ_author_name
'Hribesh, Samira O.'
'Clegg, William'
'Harrington, Ross W.'
'Houlton, Andrew'
'Pike, Andrew R.'
_publ_section_title
;
 Synthesis and crystal structure of a nickel(II) 2'-deoxy-6-thioguanosine
 nitrate complex.
;
_journal_coeditor_code           ZO3062
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              165
_journal_page_last               169
_journal_paper_doi               10.1107/S2053229625001500
_journal_volume                  81
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Ni (C10 H13 N5 O3 S1)3] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C30 H39 N15 Ni O9 S3 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C30 H43 N17 Ni O17 S3'
_chemical_formula_weight         1068.70
_chemical_name_systematic
;
Tris(2'-deoxy-6-thioguanosine)nickel(II) dinitrate dihydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   24.185(4)
_cell_length_b                   24.185(4)
_cell_length_c                   6.6341(10)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.49
_cell_volume                     3360.5(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2015)
;
_computing_data_reduction
;
APEX2 (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2012)
;
_computing_publication_material
;
SHELXL2019 (Sheldrick, 2015b) and local programs
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn 724+ CCD on kappa'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            28605
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         27.379
_diffrn_reflns_theta_min         2.494
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.553
_refine_ls_abs_structure_details
;
Flack x determined using 3360 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.031(8)
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10450
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1065P)²+0.2709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                8773
_reflns_number_total             10450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zo3062sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2312762.cif.'
_cod_original_cell_volume        3360.4(12)
_cod_database_code               2312762
_cod_database_fobs_code          2312762
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 1.000000 1.000000 0.77356(18) 0.0240(3) Uani d 1 . .
N N1 0.8453(2) 0.8104(2) 0.9900(7) 0.0256(9) Uani d 1 . .
H H1 0.852758 0.794724 1.099721 0.031 Uiso calc 1 . .
N N2 0.7426(2) 0.7246(3) 1.0012(9) 0.0347(12) Uani d 1 . .
H H2A 0.703580 0.701588 0.953598 0.042 Uiso calc 1 . .
H H2B 0.753626 0.712954 1.112794 0.042 Uiso calc 1 . .
C C2 0.7855(3) 0.7779(3) 0.9031(9) 0.0270(11) Uani d 1 . .
N N3 0.7685(2) 0.7954(2) 0.7335(7) 0.0269(10) Uani d 1 . .
C C4 0.8169(3) 0.8495(3) 0.6564(9) 0.0243(10) Uani d 1 . .
C C5 0.8772(2) 0.8857(3) 0.7357(9) 0.0248(11) Uani d 1 . .
S S6 0.96714(7) 0.90937(7) 1.0140(2) 0.0292(3) Uani d 1 . .
C C6 0.8941(3) 0.8669(2) 0.9109(8) 0.0235(10) Uani d 1 . .
N N7 0.9138(2) 0.9388(2) 0.6203(7) 0.0262(10) Uani d 1 . .
C C8 0.8764(3) 0.9350(3) 0.4721(9) 0.0306(12) Uani d 1 . .
H H8 0.888991 0.965774 0.367335 0.037 Uiso calc 1 . .
N N9 0.8164(2) 0.8811(2) 0.4846(7) 0.0264(10) Uani d 1 . .
C C10 0.7617(3) 0.8597(3) 0.3458(9) 0.0309(12) Uani d 1 . .
H H10 0.741642 0.812797 0.321008 0.037 Uiso calc 1 . .
O O11 0.7864(2) 0.8935(2) 0.1644(6) 0.0350(10) Uani d 1 . .
C C12 0.7397(3) 0.9067(3) 0.0727(10) 0.0341(13) Uani d 1 . .
H H12 0.724597 0.884314 -0.059698 0.041 Uiso calc 1 A 1
C C13 0.6851(3) 0.8857(4) 0.2198(11) 0.0422(16) Uani d 1 . .
H H13 0.673181 0.919553 0.236344 0.051 Uiso calc 1 . .
C C14 0.7121(4) 0.8755(5) 0.4176(11) 0.052(2) Uani d 1 . .
H H14A 0.731535 0.914610 0.501232 0.062 Uiso calc 1 . .
H H14B 0.678357 0.839805 0.496635 0.062 Uiso calc 1 . .
C C15 0.7702(10) 0.9798(8) 0.049(4) 0.049(4) Uani d 0.49(2) B 1
H H15A 0.810357 0.996758 -0.029315 0.059 Uiso calc 0.49(2) B 1
H H15B 0.740745 0.989553 -0.026559 0.059 Uiso calc 0.49(2) B 1
O O16 0.7834(6) 1.0098(7) 0.245(3) 0.063(5) Uani d 0.49(2) B 1
H H16 0.810439 1.003703 0.304599 0.095 Uiso calc 0.49(2) B 1
C C15X 0.7719(13) 0.9717(10) -0.041(4) 0.063(6) Uani d 0.51(2) B 2
H H15C 0.806486 0.974723 -0.128899 0.076 Uiso calc 0.51(2) B 2
H H15D 0.740030 0.974457 -0.128012 0.076 Uiso calc 0.51(2) B 2
O O16X 0.7979(9) 1.0238(6) 0.103(3) 0.088(6) Uani d 0.51(2) B 2
H H16X 0.828273 1.056334 0.049731 0.132 Uiso calc 0.51(2) B 2
O O17 0.6314(2) 0.8268(3) 0.1635(10) 0.0604(17) Uani d 1 . .
H H17 0.612377 0.832828 0.067210 0.091 Uiso calc 1 . .
Ni Ni2 0.333333 0.666667 0.99733(18) 0.0221(3) Uani d 1 . .
N N1' 0.3426(2) 0.4946(2) 1.1869(7) 0.0267(10) Uani d 1 . .
H H1' 0.322949 0.475478 1.299169 0.032 Uiso calc 1 . .
N N2' 0.3825(3) 0.4252(3) 1.1732(9) 0.0373(12) Uani d 1 . .
H H2'1 0.405534 0.410652 1.115778 0.045 Uiso calc 1 . .
H H2'2 0.362111 0.408077 1.286442 0.045 Uiso calc 1 . .
C C2' 0.3785(3) 0.4728(3) 1.0892(8) 0.0245(10) Uani d 1 . .
N N3' 0.4101(2) 0.4981(2) 0.9164(8) 0.0284(10) Uani d 1 . .
C C4' 0.4042(3) 0.5469(2) 0.8509(8) 0.0229(10) Uani d 1 . .
C C5' 0.3696(2) 0.5717(2) 0.9437(8) 0.0233(10) Uani d 1 . .
S S6' 0.29406(7) 0.57376(7) 1.2332(2) 0.0288(3) Uani d 1 . .
C C6' 0.3358(2) 0.5443(3) 1.1180(8) 0.0243(10) Uani d 1 . .
N N7' 0.3753(2) 0.6232(2) 0.8367(7) 0.0231(9) Uani d 1 . .
C C8' 0.4111(2) 0.6289(3) 0.6806(8) 0.0229(10) Uani d 1 . .
H H8' 0.422802 0.660708 0.579526 0.027 Uiso calc 1 . .
N N9' 0.4302(2) 0.5834(2) 0.6795(7) 0.0235(9) Uani d 1 . .
C C10' 0.4710(3) 0.5724(3) 0.5376(9) 0.0299(12) Uani d 1 . .
H H10' 0.447782 0.527082 0.490290 0.036 Uiso calc 1 . .
O O11' 0.5282(2) 0.5855(2) 0.6330(7) 0.0347(10) Uani d 1 . .
C C12' 0.5753(3) 0.6520(4) 0.5994(10) 0.0375(14) Uani d 1 . .
H H12' 0.615640 0.654302 0.552046 0.045 Uiso calc 1 . .
C C13' 0.5512(3) 0.6771(3) 0.4342(9) 0.0322(12) Uani d 1 . .
H H13' 0.538225 0.707090 0.491849 0.039 Uiso calc 1 . .
C C14' 0.4927(3) 0.6175(3) 0.3554(9) 0.0287(11) Uani d 1 . .
H H14C 0.503915 0.598885 0.240263 0.034 Uiso calc 1 . .
H H14D 0.459143 0.626969 0.312797 0.034 Uiso calc 1 . .
C C15' 0.5891(3) 0.6884(4) 0.7962(10) 0.0403(15) Uani d 1 . .
H H15E 0.623155 0.733281 0.776044 0.048 Uiso calc 1 . .
H H15F 0.550262 0.688286 0.844021 0.048 Uiso calc 1 . .
O O16' 0.6088(2) 0.6587(3) 0.9406(8) 0.0455(12) Uani d 1 . .
H H16' 0.599697 0.665463 1.056769 0.068 Uiso calc 1 . .
O O17' 0.5976(2) 0.7081(3) 0.2833(7) 0.0426(11) Uani d 1 . .
H H17' 0.611091 0.747575 0.288022 0.064 Uiso calc 1 . .
Ni Ni3 0.666667 0.333333 0.03478(18) 0.0300(3) Uani d 1 . .
N N1" 0.7596(3) 0.5456(3) -0.0627(8) 0.0365(12) Uani d 1 . .
H H1" 0.745559 0.559047 -0.163220 0.044 Uiso calc 1 . .
N N2" 0.8338(4) 0.6521(3) 0.0016(10) 0.0497(16) Uani d 1 . .
H H2"1 0.865319 0.682146 0.072282 0.060 Uiso calc 1 . .
H H2"2 0.819367 0.662330 -0.105503 0.060 Uiso calc 1 . .
C C2" 0.8077(3) 0.5907(3) 0.0574(10) 0.0364(14) Uani d 1 . .
N N3" 0.8309(3) 0.5767(3) 0.2219(8) 0.0333(11) Uani d 1 . .
C C4" 0.8018(3) 0.5131(3) 0.2569(9) 0.0291(11) Uani d 1 . .
C C5" 0.7550(3) 0.4654(3) 0.1359(9) 0.0294(12) Uani d 1 . .
S S6" 0.67602(8) 0.42332(9) -0.1810(2) 0.0386(4) Uani d 1 . .
C C6" 0.7327(3) 0.4816(3) -0.0337(9) 0.0314(12) Uani d 1 . .
N N7" 0.7361(2) 0.4058(3) 0.2097(8) 0.0314(10) Uani d 1 . .
C C8" 0.7696(3) 0.4157(3) 0.3747(9) 0.0299(12) Uani d 1 . .
H H8" 0.766162 0.382450 0.459155 0.036 Uiso calc 1 . .
N N9" 0.8102(2) 0.4797(2) 0.4127(8) 0.0298(10) Uani d 1 . .
C C10" 0.8506(3) 0.5026(3) 0.5910(9) 0.0306(12) Uani d 1 . .
H H10" 0.829980 0.471253 0.703238 0.037 Uiso calc 1 . .
O O11" 0.8574(2) 0.5626(2) 0.6488(7) 0.0349(10) Uani d 1 . .
C C12" 0.9220(3) 0.6046(3) 0.7177(10) 0.0371(14) Uani d 1 . .
H H12" 0.919517 0.617680 0.858876 0.044 Uiso calc 1 . .
C C13" 0.9537(3) 0.5640(3) 0.7251(11) 0.0366(14) Uani d 1 . .
H H13" 1.000688 0.589666 0.699604 0.044 Uiso calc 1 . .
C C14" 0.9187(3) 0.5150(3) 0.5586(11) 0.0356(14) Uani d 1 . .
H H14E 0.921299 0.475798 0.578191 0.043 Uiso calc 1 . .
H H14F 0.935175 0.532921 0.423217 0.043 Uiso calc 1 . .
C C15" 0.9528(4) 0.6639(3) 0.5904(12) 0.0442(16) Uani d 1 . .
H H15G 0.928451 0.686583 0.605013 0.053 Uiso calc 1 . .
H H15H 0.996642 0.692550 0.640687 0.053 Uiso calc 1 . .
O O16" 0.9558(2) 0.6511(2) 0.3829(8) 0.0434(11) Uani d 1 . .
H H16" 0.921183 0.642060 0.326703 0.065 Uiso calc 1 . .
O O17" 0.9395(2) 0.5347(2) 0.9210(8) 0.0437(12) Uani d 1 . .
H H17" 0.955572 0.511051 0.931634 0.066 Uiso calc 1 . .
N N21 0.7510(5) 0.6393(6) -0.4683(17) 0.115(4) Uani d 1 . .
O O22 0.7157(5) 0.5884(5) -0.3777(16) 0.122(4) Uani d 1 . .
O O23 0.7380(7) 0.6567(8) -0.6306(17) 0.174(6) Uani d 1 . .
O O24 0.8066(5) 0.6805(6) -0.3892(13) 0.105(3) Uani d 1 . .
N N25 0.5808(3) 0.8577(3) -0.3187(9) 0.0393(13) Uani d 1 . .
O O26 0.6205(3) 0.8864(4) -0.1865(9) 0.0656(18) Uani d 1 . .
O O27 0.5422(4) 0.7993(3) -0.3014(13) 0.084(2) Uani d 1 . .
O O28 0.5764(3) 0.8877(3) -0.4633(8) 0.0462(12) Uani d 1 . .
O O29 0.9229(19) 0.7988(18) 1.472(6) 0.087(12) Uani d 0.23(2) C 1
O O30 0.9665(5) 0.4436(5) 0.9981(19) 0.083(5) Uani d 0.66(2) D 1
O O29X 0.8735(4) 0.7704(6) 1.3376(15) 0.096(5) Uani d 0.77(2) C 2
O O30X 0.9248(9) 0.3925(9) 1.105(5) 0.087(9) Uani d 0.34(2) D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1180 0.1170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3580 1.0630 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S6 Ni1 S6 2_765 3_675 83.59(6) ?
S6 Ni1 S6 . 2_765 83.59(6) yes
S6 Ni1 S6 . 3_675 83.59(6) ?
S6 Ni1 N7 . . 85.61(13) yes
S6 Ni1 N7 2_765 . 168.37(14) ?
S6 Ni1 N7 2_765 3_675 90.95(14) ?
S6 Ni1 N7 2_765 2_765 85.61(13) ?
S6 Ni1 N7 3_675 . 90.95(14) ?
S6 Ni1 N7 3_675 3_675 85.61(13) ?
S6 Ni1 N7 3_675 2_765 168.38(14) ?
S6 Ni1 N7 . 3_675 168.38(14) yes
S6 Ni1 N7 . 2_765 90.95(14) yes
N7 Ni1 N7 . 3_675 98.88(17) yes
N7 Ni1 N7 . 2_765 98.88(17) ?
N7 Ni1 N7 3_675 2_765 98.88(18) ?
H1 N1 C2 . . 118.8 ?
H1 N1 C6 . . 118.8 ?
C2 N1 C6 . . 122.4(5) ?
H2A N2 H2B . . 120.0 ?
H2A N2 C2 . . 120.0 ?
H2B N2 C2 . . 120.0 ?
N1 C2 N2 . . 115.4(5) ?
N1 C2 N3 . . 124.9(5) ?
N2 C2 N3 . . 119.8(5) ?
C2 N3 C4 . . 111.8(5) ?
N3 C4 C5 . . 127.2(5) ?
N3 C4 N9 . . 127.6(5) ?
C5 C4 N9 . . 105.3(5) ?
C4 C5 C6 . . 120.4(5) ?
C4 C5 N7 . . 111.4(5) ?
C6 C5 N7 . . 128.2(5) ?
Ni1 S6 C6 . . 93.02(19) ?
N1 C6 C5 . . 113.3(5) ?
N1 C6 S6 . . 124.4(4) ?
C5 C6 S6 . . 122.3(4) ?
Ni1 N7 C5 . . 109.6(4) ?
Ni1 N7 C8 . . 144.6(4) ?
C5 N7 C8 . . 104.7(5) ?
N7 C8 H8 . . 123.7 ?
N7 C8 N9 . . 112.6(5) ?
H8 C8 N9 . . 123.7 ?
C4 N9 C8 . . 106.0(5) ?
C4 N9 C10 . . 125.2(5) ?
C8 N9 C10 . . 128.7(5) ?
N9 C10 H10 . . 110.0 ?
N9 C10 O11 . . 106.5(5) ?
N9 C10 C14 . . 113.6(5) ?
H10 C10 O11 . . 110.0 ?
H10 C10 C14 . . 110.0 ?
O11 C10 C14 . . 106.4(5) ?
C10 O11 C12 . . 109.6(4) ?
O11 C12 H12 . . 111.3 ?
O11 C12 C13 . . 107.5(5) ?
O11 C12 C15 . . 108.4(10) ?
O11 C12 C15X . . 112.0(11) ?
H12 C12 C13 . . 111.3 ?
H12 C12 C15 . . 111.3 ?
C13 C12 C15 . . 106.7(10) ?
C13 C12 C15X . . 124.4(14) ?
C12 C13 H13 . . 110.9 ?
C12 C13 C14 . . 103.6(5) ?
C12 C13 O17 . . 112.1(6) ?
H13 C13 C14 . . 110.9 ?
H13 C13 O17 . . 110.9 ?
C14 C13 O17 . . 108.2(7) ?
C10 C14 C13 . . 103.1(5) ?
C10 C14 H14A . . 111.1 ?
C10 C14 H14B . . 111.1 ?
C13 C14 H14A . . 111.1 ?
C13 C14 H14B . . 111.1 ?
H14A C14 H14B . . 109.1 ?
C12 C15 H15A . . 109.7 ?
C12 C15 H15B . . 109.7 ?
C12 C15 O16 . . 109.9(15) ?
H15A C15 H15B . . 108.2 ?
H15A C15 O16 . . 109.7 ?
H15B C15 O16 . . 109.7 ?
C15 O16 H16 . . 109.5 ?
C12 C15X H15C . . 109.7 ?
C12 C15X H15D . . 109.7 ?
C12 C15X O16X . . 109.6(16) ?
H15C C15X H15D . . 108.2 ?
H15C C15X O16X . . 109.7 ?
H15D C15X O16X . . 109.7 ?
C15X O16X H16X . . 109.5 ?
C13 O17 H17 . . 109.5 ?
S6' Ni2 S6' . 3_565 85.05(6) yes
S6' Ni2 S6' 3_565 2_665 85.05(6) ?
S6' Ni2 S6' . 2_665 85.05(6) ?
S6' Ni2 N7' . . 85.90(13) yes
S6' Ni2 N7' 3_565 3_565 85.91(13) ?
S6' Ni2 N7' 3_565 2_665 92.52(13) ?
S6' Ni2 N7' 3_565 . 170.81(14) ?
S6' Ni2 N7' . 3_565 92.52(13) yes
S6' Ni2 N7' . 2_665 170.80(14) yes
S6' Ni2 N7' 2_665 3_565 170.81(14) ?
S6' Ni2 N7' 2_665 2_665 85.90(13) ?
S6' Ni2 N7' 2_665 . 92.52(13) ?
N7' Ni2 N7' 3_565 2_665 96.16(17) ?
N7' Ni2 N7' . 3_565 96.15(17) yes
N7' Ni2 N7' . 2_665 96.15(18) ?
H1' N1' C2' . . 118.3 ?
H1' N1' C6' . . 118.3 ?
C2' N1' C6' . . 123.5(5) ?
H2'1 N2' H2'2 . . 120.0 ?
H2'1 N2' C2' . . 120.0 ?
H2'2 N2' C2' . . 120.0 ?
N1' C2' N2' . . 117.8(5) ?
N1' C2' N3' . . 123.3(5) ?
N2' C2' N3' . . 118.9(5) ?
C2' N3' C4' . . 113.2(5) ?
N3' C4' C5' . . 126.3(5) ?
N3' C4' N9' . . 128.1(5) ?
C5' C4' N9' . . 105.6(4) ?
C4' C5' C6' . . 120.2(5) ?
C4' C5' N7' . . 110.6(5) ?
C6' C5' N7' . . 129.3(5) ?
Ni2 S6' C6' . . 93.3(2) ?
N1' C6' C5' . . 113.6(5) ?
N1' C6' S6' . . 125.4(4) ?
C5' C6' S6' . . 120.9(4) ?
Ni2 N7' C5' . . 109.8(3) ?
Ni2 N7' C8' . . 144.4(4) ?
C5' N7' C8' . . 105.3(4) ?
N7' C8' H8' . . 123.7 ?
N7' C8' N9' . . 112.5(5) ?
H8' C8' N9' . . 123.7 ?
C4' N9' C8' . . 106.0(4) ?
C4' N9' C10' . . 122.7(5) ?
C8' N9' C10' . . 131.3(5) ?
N9' C10' H10' . . 109.7 ?
N9' C10' O11' . . 110.0(5) ?
N9' C10' C14' . . 113.4(5) ?
H10' C10' O11' . . 109.7 ?
H10' C10' C14' . . 109.7 ?
O11' C10' C14' . . 104.2(5) ?
C10' O11' C12' . . 108.6(5) ?
O11' C12' H12' . . 108.2 ?
O11' C12' C13' . . 108.1(5) ?
O11' C12' C15' . . 109.5(5) ?
H12' C12' C13' . . 108.2 ?
H12' C12' C15' . . 108.2 ?
C13' C12' C15' . . 114.3(6) ?
C12' C13' H13' . . 109.8 ?
C12' C13' C14' . . 103.5(5) ?
C12' C13' O17' . . 111.5(5) ?
H13' C13' C14' . . 109.8 ?
H13' C13' O17' . . 109.8 ?
C14' C13' O17' . . 112.1(5) ?
C10' C14' C13' . . 103.2(5) ?
C10' C14' H14C . . 111.1 ?
C10' C14' H14D . . 111.1 ?
C13' C14' H14C . . 111.1 ?
C13' C14' H14D . . 111.1 ?
H14C C14' H14D . . 109.1 ?
C12' C15' H15E . . 110.0 ?
C12' C15' H15F . . 110.0 ?
C12' C15' O16' . . 108.7(6) ?
H15E C15' H15F . . 108.3 ?
H15E C15' O16' . . 110.0 ?
H15F C15' O16' . . 110.0 ?
C15' O16' H16' . . 109.5 ?
C13' O17' H17' . . 109.5 ?
S6" Ni3 S6" 3_665 2_655 90.88(6) ?
S6" Ni3 S6" . 3_665 90.88(6) ?
S6" Ni3 S6" . 2_655 90.88(6) yes
S6" Ni3 N7" . . 84.43(15) yes
S6" Ni3 N7" 3_665 3_665 84.43(15) ?
S6" Ni3 N7" 3_665 . 93.31(15) ?
S6" Ni3 N7" 3_665 2_655 173.76(15) ?
S6" Ni3 N7" 2_655 3_665 93.31(15) ?
S6" Ni3 N7" 2_655 . 173.76(15) ?
S6" Ni3 N7" 2_655 2_655 84.43(15) ?
S6" Ni3 N7" . 3_665 173.76(15) yes
S6" Ni3 N7" . 2_655 93.31(15) yes
N7" Ni3 N7" . 3_665 91.7(2) yes
N7" Ni3 N7" 3_665 2_655 91.7(2) ?
N7" Ni3 N7" . 2_655 91.7(2) ?
H1" N1" C2" . . 118.3 ?
H1" N1" C6" . . 118.3 ?
C2" N1" C6" . . 123.4(5) ?
H2"1 N2" H2"2 . . 120.0 ?
H2"1 N2" C2" . . 120.0 ?
H2"2 N2" C2" . . 120.0 ?
N1" C2" N2" . . 117.3(6) ?
N1" C2" N3" . . 124.1(6) ?
N2" C2" N3" . . 118.6(6) ?
C2" N3" C4" . . 112.4(6) ?
N3" C4" C5" . . 125.8(5) ?
N3" C4" N9" . . 130.2(6) ?
C5" C4" N9" . . 104.0(5) ?
C4" C5" C6" . . 120.2(6) ?
C4" C5" N7" . . 111.6(5) ?
C6" C5" N7" . . 128.1(6) ?
Ni3 S6" C6" . . 94.4(2) ?
N1" C6" C5" . . 113.8(6) ?
N1" C6" S6" . . 126.2(5) ?
C5" C6" S6" . . 120.0(5) ?
Ni3 N7" C5" . . 113.1(4) ?
Ni3 N7" C8" . . 142.0(4) ?
C5" N7" C8" . . 104.9(5) ?
N7" C8" H8" . . 123.6 ?
N7" C8" N9" . . 112.7(5) ?
H8" C8" N9" . . 123.6 ?
C4" N9" C8" . . 106.7(5) ?
C4" N9" C10" . . 130.4(5) ?
C8" N9" C10" . . 122.8(5) ?
N9" C10" H10" . . 109.3 ?
N9" C10" O11" . . 108.7(5) ?
N9" C10" C14" . . 114.3(5) ?
H10" C10" O11" . . 109.3 ?
H10" C10" C14" . . 109.3 ?
O11" C10" C14" . . 105.7(5) ?
C10" O11" C12" . . 109.5(5) ?
O11" C12" H12" . . 107.7 ?
O11" C12" C13" . . 105.9(5) ?
O11" C12" C15" . . 109.8(6) ?
H12" C12" C13" . . 107.7 ?
H12" C12" C15" . . 107.7 ?
C13" C12" C15" . . 117.8(6) ?
C12" C13" H13" . . 112.1 ?
C12" C13" C14" . . 102.4(5) ?
C12" C13" O17" . . 105.9(6) ?
H13" C13" C14" . . 112.1 ?
H13" C13" O17" . . 112.1 ?
C14" C13" O17" . . 111.7(5) ?
C10" C14" C13" . . 100.1(5) ?
C10" C14" H14E . . 111.8 ?
C10" C14" H14F . . 111.8 ?
C13" C14" H14E . . 111.8 ?
C13" C14" H14F . . 111.8 ?
H14E C14" H14F . . 109.5 ?
C12" C15" H15G . . 109.0 ?
C12" C15" H15H . . 109.0 ?
C12" C15" O16" . . 113.0(5) ?
H15G C15" H15H . . 107.8 ?
H15G C15" O16" . . 109.0 ?
H15H C15" O16" . . 109.0 ?
C15" O16" H16" . . 109.5 ?
C13" O17" H17" . . 109.5 ?
O22 N21 O23 . . 125.8(12) ?
O22 N21 O24 . . 119.4(9) ?
O23 N21 O24 . . 114.8(11) ?
O26 N25 O27 . . 120.3(7) ?
O26 N25 O28 . . 119.7(7) ?
O27 N25 O28 . . 119.9(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 S6 . 2.4975(17) yes
Ni1 S6 2_765 2.4975(17) ?
Ni1 S6 3_675 2.4975(17) ?
Ni1 N7 . 2.118(5) yes
Ni1 N7 3_675 2.118(5) ?
Ni1 N7 2_765 2.118(5) ?
N1 H1 . 0.880 ?
N1 C2 . 1.381(7) ?
N1 C6 . 1.386(7) ?
N2 H2A . 0.880 ?
N2 H2B . 0.880 ?
N2 C2 . 1.350(8) ?
C2 N3 . 1.338(7) ?
N3 C4 . 1.346(7) ?
C4 C5 . 1.376(7) ?
C4 N9 . 1.377(7) ?
C5 C6 . 1.383(8) ?
C5 N7 . 1.372(7) ?
S6 C6 . 1.682(5) ?
N7 C8 . 1.307(7) ?
C8 H8 . 0.950 ?
C8 N9 . 1.385(8) ?
N9 C10 . 1.476(7) ?
C10 H10 . 1.000 ?
C10 O11 . 1.409(7) ?
C10 C14 . 1.507(9) ?
O11 C12 . 1.450(6) ?
C12 H12 . 1.000 ?
C12 C13 . 1.512(9) ?
C12 C15 . 1.546(17) ?
C12 C15X . 1.557(18) ?
C13 H13 . 1.000 ?
C13 C14 . 1.540(10) ?
C13 O17 . 1.416(10) ?
C14 H14A . 0.990 ?
C14 H14B . 0.990 ?
C15 H15A . 0.990 ?
C15 H15B . 0.990 ?
C15 O16 . 1.45(3) ?
O16 H16 . 0.840 ?
C15X H15C . 0.990 ?
C15X H15D . 0.990 ?
C15X O16X . 1.45(3) ?
O16X H16X . 0.840 ?
O17 H17 . 0.840 ?
Ni2 S6' . 2.5030(16) yes
Ni2 S6' 3_565 2.5030(16) ?
Ni2 S6' 2_665 2.5030(16) ?
Ni2 N7' . 2.083(5) yes
Ni2 N7' 3_565 2.083(5) ?
Ni2 N7' 2_665 2.083(5) ?
N1' H1' . 0.880 ?
N1' C2' . 1.382(7) ?
N1' C6' . 1.370(7) ?
N2' H2'1 . 0.880 ?
N2' H2'2 . 0.880 ?
N2' C2' . 1.326(8) ?
C2' N3' . 1.343(7) ?
N3' C4' . 1.331(7) ?
C4' C5' . 1.392(7) ?
C4' N9' . 1.382(7) ?
C5' C6' . 1.380(8) ?
C5' N7' . 1.378(7) ?
S6' C6' . 1.683(6) ?
N7' C8' . 1.313(7) ?
C8' H8' . 0.950 ?
C8' N9' . 1.390(7) ?
N9' C10' . 1.481(7) ?
C10' H10' . 1.000 ?
C10' O11' . 1.406(7) ?
C10' C14' . 1.533(8) ?
O11' C12' . 1.451(8) ?
C12' H12' . 1.000 ?
C12' C13' . 1.503(9) ?
C12' C15' . 1.515(10) ?
C13' H13' . 1.000 ?
C13' C14' . 1.520(9) ?
C13' O17' . 1.408(7) ?
C14' H14C . 0.990 ?
C14' H14D . 0.990 ?
C15' H15E . 0.990 ?
C15' H15F . 0.990 ?
C15' O16' . 1.416(9) ?
O16' H16' . 0.840 ?
O17' H17' . 0.840 ?
Ni3 S6" . 2.5189(19) yes
Ni3 S6" 3_665 2.5189(19) ?
Ni3 S6" 2_655 2.5189(19) ?
Ni3 N7" . 2.073(5) yes
Ni3 N7" 3_665 2.073(5) ?
Ni3 N7" 2_655 2.073(5) ?
N1" H1" . 0.880 ?
N1" C2" . 1.382(9) ?
N1" C6" . 1.361(9) ?
N2" H2"1 . 0.880 ?
N2" H2"2 . 0.880 ?
N2" C2" . 1.343(9) ?
C2" N3" . 1.345(8) ?
N3" C4" . 1.354(8) ?
C4" C5" . 1.397(9) ?
C4" N9" . 1.388(8) ?
C5" C6" . 1.384(8) ?
C5" N7" . 1.368(8) ?
S6" C6" . 1.700(7) ?
N7" C8" . 1.309(8) ?
C8" H8" . 0.950 ?
C8" N9" . 1.378(8) ?
N9" C10" . 1.456(8) ?
C10" H10" . 1.000 ?
C10" O11" . 1.429(8) ?
C10" C14" . 1.535(8) ?
O11" C12" . 1.446(8) ?
C12" H12" . 1.000 ?
C12" C13" . 1.520(9) ?
C12" C15" . 1.503(10) ?
C13" H13" . 1.000 ?
C13" C14" . 1.529(10) ?
C13" O17" . 1.437(9) ?
C14" H14E . 0.990 ?
C14" H14F . 0.990 ?
C15" H15G . 0.990 ?
C15" H15H . 0.990 ?
C15" O16" . 1.421(9) ?
O16" H16" . 0.840 ?
O17" H17" . 0.840 ?
N21 O22 . 1.246(12) ?
N21 O23 . 1.253(11) ?
N21 O24 . 1.318(13) ?
N25 O26 . 1.227(9) ?
N25 O27 . 1.251(9) ?
N25 O28 . 1.238(8) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O29X . 0.88 1.84 2.716(8) 174 yes
N2 H2A O16' . 0.88 1.99 2.831(7) 159 yes
N2 H2B O23 1_557 0.88 2.09 2.914(10) 155 yes
O16 H16 O29 3_674 0.84 2.02 2.51(4) 116 yes
O17 H17 O26 . 0.84 2.07 2.813(8) 147 yes
N1' H1' O28 3_567 0.88 1.94 2.758(7) 153 yes
N2' H2'1 O17" 2_655 0.88 2.00 2.835(8) 159 yes
N2' H2'2 O16" 2_656 0.88 2.44 2.952(8) 117 yes
N2' H2'2 O28 3_567 0.88 2.21 2.953(8) 142 yes
O16' H16' O17' 1_556 0.84 1.84 2.646(8) 161 yes
O17' H17' O17 . 0.84 1.91 2.683(8) 152 yes
N1" H1" O22 . 0.88 1.89 2.767(9) 180 yes
N2" H2"1 O16X 2_765 0.88 2.49 3.296(16) 152 yes
N2" H2"2 O24 . 0.88 1.99 2.842(10) 162 yes
O16" H16" N3" . 0.84 2.07 2.841(8) 152 yes
O17" H17" O30 . 0.84 1.83 2.641(10) 162 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 N2 . . . . -178.2(5) ?
C6 N1 C2 N3 . . . . 2.1(9) ?
N1 C2 N3 C4 . . . . -0.4(8) ?
N2 C2 N3 C4 . . . . 179.9(6) ?
C2 N3 C4 C5 . . . . -1.6(8) ?
C2 N3 C4 N9 . . . . -179.8(6) ?
N3 C4 C5 C6 . . . . 1.9(9) ?
N3 C4 C5 N7 . . . . -178.1(5) ?
N9 C4 C5 C6 . . . . -179.5(5) ?
N9 C4 C5 N7 . . . . 0.4(6) ?
C4 C5 C6 N1 . . . . -0.1(8) ?
C4 C5 C6 S6 . . . . 179.9(4) ?
N7 C5 C6 N1 . . . . 179.9(5) ?
N7 C5 C6 S6 . . . . -0.1(9) ?
C2 N1 C6 C5 . . . . -1.6(8) ?
C2 N1 C6 S6 . . . . 178.3(4) ?
Ni1 S6 C6 N1 . . . . -172.5(5) ?
Ni1 S6 C6 C5 . . . . 7.4(5) ?
C4 C5 N7 Ni1 . . . . 170.9(4) ?
C4 C5 N7 C8 . . . . -0.1(7) ?
C6 C5 N7 Ni1 . . . . -9.2(8) ?
C6 C5 N7 C8 . . . . 179.8(6) ?
Ni1 N7 C8 N9 . . . . -165.5(5) ?
C5 N7 C8 N9 . . . . -0.2(7) ?
N3 C4 N9 C8 . . . . 178.0(6) ?
N3 C4 N9 C10 . . . . -2.4(9) ?
C5 C4 N9 C8 . . . . -0.5(6) ?
C5 C4 N9 C10 . . . . 179.1(5) ?
N7 C8 N9 C4 . . . . 0.5(7) ?
N7 C8 N9 C10 . . . . -179.1(5) ?
C4 N9 C10 O11 . . . . -162.6(5) ?
C4 N9 C10 C14 . . . . 80.6(8) ?
C8 N9 C10 O11 . . . . 17.0(8) ?
C8 N9 C10 C14 . . . . -99.9(8) ?
N9 C10 O11 C12 . . . . -145.9(5) ?
C14 C10 O11 C12 . . . . -24.3(7) ?
C10 O11 C12 C13 . . . . 6.5(7) ?
C10 O11 C12 C15 . . . . 121.5(11) ?
C10 O11 C12 C15X . . . . 146.5(14) ?
O11 C12 C13 C14 . . . . 13.3(8) ?
O11 C12 C13 O17 . . . . -103.1(6) ?
C15 C12 C13 C14 . . . . -102.8(11) ?
C15 C12 C13 O17 . . . . 140.7(11) ?
C15X C12 C13 C14 . . . . -120.4(13) ?
C15X C12 C13 O17 . . . . 123.2(12) ?
N9 C10 C14 C13 . . . . 148.6(6) ?
O11 C10 C14 C13 . . . . 31.7(8) ?
C12 C13 C14 C10 . . . . -26.7(8) ?
O17 C13 C14 C10 . . . . 92.4(7) ?
O11 C12 C15 O16 . . . . -65.1(15) ?
C13 C12 C15 O16 . . . . 50.4(15) ?
O11 C12 C15X O16X . . . . -73(2) ?
C13 C12 C15X O16X . . . . 59(2) ?
C6' N1' C2' N2' . . . . 178.6(5) ?
C6' N1' C2' N3' . . . . -0.4(9) ?
N1' C2' N3' C4' . . . . 1.1(8) ?
N2' C2' N3' C4' . . . . -177.9(5) ?
C2' N3' C4' C5' . . . . 0.0(8) ?
C2' N3' C4' N9' . . . . -180.0(5) ?
N3' C4' C5' C6' . . . . -1.9(9) ?
N3' C4' C5' N7' . . . . 178.5(5) ?
N9' C4' C5' C6' . . . . 178.1(5) ?
N9' C4' C5' N7' . . . . -1.5(6) ?
C2' N1' C6' C5' . . . . -1.4(8) ?
C2' N1' C6' S6' . . . . -178.6(4) ?
C4' C5' C6' N1' . . . . 2.4(8) ?
C4' C5' C6' S6' . . . . 179.7(4) ?
N7' C5' C6' N1' . . . . -178.1(5) ?
N7' C5' C6' S6' . . . . -0.7(8) ?
Ni2 S6' C6' N1' . . . . 171.8(5) ?
Ni2 S6' C6' C5' . . . . -5.3(5) ?
C4' C5' N7' Ni2 . . . . -172.7(4) ?
C4' C5' N7' C8' . . . . 1.2(6) ?
C6' C5' N7' Ni2 . . . . 7.8(7) ?
C6' C5' N7' C8' . . . . -178.4(6) ?
Ni2 N7' C8' N9' . . . . 169.6(5) ?
C5' N7' C8' N9' . . . . -0.4(6) ?
N3' C4' N9' C8' . . . . -178.8(5) ?
N3' C4' N9' C10' . . . . -0.2(9) ?
C5' C4' N9' C8' . . . . 1.2(6) ?
C5' C4' N9' C10' . . . . 179.8(5) ?
N7' C8' N9' C4' . . . . -0.5(6) ?
N7' C8' N9' C10' . . . . -178.9(5) ?
C4' N9' C10' O11' . . . . -65.4(7) ?
C4' N9' C10' C14' . . . . 178.3(5) ?
C8' N9' C10' O11' . . . . 112.7(6) ?
C8' N9' C10' C14' . . . . -3.5(8) ?
N9' C10' O11' C12' . . . . -90.9(6) ?
C14' C10' O11' C12' . . . . 30.9(6) ?
C10' O11' C12' C13' . . . . -14.3(7) ?
C10' O11' C12' C15' . . . . 110.9(6) ?
O11' C12' C13' C14' . . . . -8.7(6) ?
O11' C12' C13' O17' . . . . -129.5(5) ?
C15' C12' C13' C14' . . . . -131.0(5) ?
C15' C12' C13' O17' . . . . 108.3(6) ?
C12' C13' C14' C10' . . . . 26.2(6) ?
O17' C13' C14' C10' . . . . 146.5(5) ?
N9' C10' C14' C13' . . . . 84.1(6) ?
O11' C10' C14' C13' . . . . -35.5(6) ?
O11' C12' C15' O16' . . . . 56.1(7) ?
C13' C12' C15' O16' . . . . 177.6(5) ?
C6" N1" C2" N2" . . . . 174.3(6) ?
C6" N1" C2" N3" . . . . -3.9(10) ?
N1" C2" N3" C4" . . . . 0.2(9) ?
N2" C2" N3" C4" . . . . -178.0(6) ?
C2" N3" C4" C5" . . . . 2.8(9) ?
C2" N3" C4" N9" . . . . -177.6(6) ?
N3" C4" C5" C6" . . . . -2.3(10) ?
N3" C4" C5" N7" . . . . 178.6(6) ?
N9" C4" C5" C6" . . . . 178.0(5) ?
N9" C4" C5" N7" . . . . -1.1(7) ?
C2" N1" C6" C5" . . . . 4.1(9) ?
C2" N1" C6" S6" . . . . -176.9(5) ?
C4" C5" C6" N1" . . . . -1.3(8) ?
C4" C5" C6" S6" . . . . 179.7(5) ?
N7" C5" C6" N1" . . . . 177.6(6) ?
N7" C5" C6" S6" . . . . -1.4(9) ?
Ni3 S6" C6" N1" . . . . -178.1(5) ?
Ni3 S6" C6" C5" . . . . 0.8(5) ?
C4" C5" N7" Ni3 . . . . -179.9(4) ?
C4" C5" N7" C8" . . . . 0.9(7) ?
C6" C5" N7" Ni3 . . . . 1.1(8) ?
C6" C5" N7" C8" . . . . -178.1(6) ?
Ni3 N7" C8" N9" . . . . -179.1(5) ?
C5" N7" C8" N9" . . . . -0.4(7) ?
N7" C8" N9" C4" . . . . -0.3(7) ?
N7" C8" N9" C10" . . . . 177.8(5) ?
N3" C4" N9" C8" . . . . -178.9(6) ?
N3" C4" N9" C10" . . . . 3.2(11) ?
C5" C4" N9" C8" . . . . 0.8(6) ?
C5" C4" N9" C10" . . . . -177.1(6) ?
C4" N9" C10" O11" . . . . 30.2(8) ?
C4" N9" C10" C14" . . . . -87.6(8) ?
C8" N9" C10" O11" . . . . -147.4(5) ?
C8" N9" C10" C14" . . . . 94.8(7) ?
N9" C10" O11" C12" . . . . -141.7(5) ?
C14" C10" O11" C12" . . . . -18.6(6) ?
C10" O11" C12" C13" . . . . -7.1(7) ?
C10" O11" C12" C15" . . . . 121.0(6) ?
O11" C12" C13" C14" . . . . 29.7(6) ?
O11" C12" C13" O17" . . . . -87.4(6) ?
C15" C12" C13" C14" . . . . -93.4(7) ?
C15" C12" C13" O17" . . . . 149.4(6) ?
C12" C13" C14" C10" . . . . -39.2(6) ?
O17" C13" C14" C10" . . . . 73.7(6) ?
N9" C10" C14" C13" . . . . 155.5(5) ?
O11" C10" C14" C13" . . . . 36.0(6) ?
O11" C12" C15" O16" . . . . -59.7(8) ?
C13" C12" C15" O16" . . . . 61.4(9) ?
