#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:48:10 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232486.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_7232486
loop_
_publ_author_name
'Zhang, Zhong'
'Wang, Yue-Lin'
'Li, Hai-Lou'
'Sun, Ke-Ning'
'Yang, Guo-Yu'
_publ_section_title
;
 Syntheses, structures and properties of three organic--inorganic hybrid
 polyoxotungstates constructed from {Ni6PW9} building blocks: from
 isolated clusters to 2-D layers
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2641
_journal_paper_doi               10.1039/C9CE00194H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C18 H67 N10 Ni7 O53 P W9'
_chemical_formula_weight         3368.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-09-21 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3441(3)
_cell_length_b                   14.2773(3)
_cell_length_c                   36.0138(11)
_cell_measurement_temperature    293(2)
_cell_volume                     6861.3(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            28423
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.853
_exptl_absorpt_coefficient_mu    17.021
_exptl_crystal_density_diffrn    3.261
_exptl_crystal_F_000             6184
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.304
_refine_ls_abs_structure_details
;
 Flack x determined using 4225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.382(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12000
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0510
_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)+(0.0461P)²+162.9642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                11078
_reflns_number_total             12000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00194h1.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7232485--7232487.cif.'
_cod_database_code               7232486
_shelx_shelxl_version_number     2017/1
_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   0.150
_shelx_estimated_absorpt_t_max   0.281
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.2052(2) 0.0669(2) 0.77178(10) 0.0206(7) Uani 1 1 d . .
Ni2 Ni 0.4362(2) 0.1010(2) 0.77883(9) 0.0171(7) Uani 1 1 d . .
Ni3 Ni 0.3115(2) -0.0091(2) 0.83823(9) 0.0171(7) Uani 1 1 d . .
Ni4 Ni 0.6680(2) 0.1067(2) 0.78994(9) 0.0189(7) Uani 1 1 d . .
Ni5 Ni 0.5460(2) 0.0064(2) 0.84643(9) 0.0179(7) Uani 1 1 d . .
Ni6 Ni 0.4204(3) -0.1078(3) 0.90284(11) 0.0272(8) Uani 1 1 d . .
Ni7 Ni 0.3844(3) 0.3401(4) 0.03626(12) 0.0471(12) Uani 1 1 d . .
P1 P 0.4044(4) 0.1974(4) 0.86177(17) 0.0091(12) Uani 1 1 d . U
W1 W 0.23553(8) 0.32108(8) 0.92293(3) 0.0217(2) Uani 1 1 d . .
W2 W 0.13840(7) 0.18361(7) 0.85281(3) 0.0191(2) Uani 1 1 d . .
W3 W 0.54429(8) 0.32486(7) 0.79604(3) 0.0182(2) Uani 1 1 d . .
W4 W 0.52374(8) 0.09795(8) 0.93968(3) 0.0219(3) Uani 1 1 d . .
W5 W 0.25054(9) 0.07870(9) 0.92703(4) 0.0212(3) Uani 1 1 d . U
W6 W 0.66540(8) 0.21625(8) 0.87693(3) 0.0200(2) Uani 1 1 d . .
W7 W 0.51060(8) 0.33966(8) 0.93553(3) 0.0235(3) Uani 1 1 d . .
W8 W 0.29123(8) 0.30895(7) 0.78383(3) 0.0188(2) Uani 1 1 d . .
W9 W 0.38689(9) 0.45022(7) 0.85366(3) 0.0221(3) Uani 1 1 d . .
C1 C 0.071(2) 0.145(3) 0.7169(7) 0.068(13) Uani 1 1 d D .
H1A H 0.047207 0.205432 0.708289 0.082 Uiso 1 1 calc R U
H1B H 0.019582 0.098887 0.710977 0.082 Uiso 1 1 calc R U
C2 C 0.166(3) 0.120(3) 0.6966(9) 0.073(13) Uani 1 1 d D .
H2A H 0.150760 0.101151 0.671328 0.087 Uiso 1 1 calc R U
H2B H 0.209945 0.174217 0.695503 0.087 Uiso 1 1 calc R U
C3 C 0.791(2) 0.137(3) 0.7245(10) 0.063(8) Uani 1 1 d D U
H3A H 0.788199 0.162857 0.699639 0.076 Uiso 1 1 calc R U
H3B H 0.840302 0.086792 0.724392 0.076 Uiso 1 1 calc R U
C4 C 0.826(3) 0.213(3) 0.7510(6) 0.057(10) Uani 1 1 d D .
H4A H 0.898580 0.212253 0.751945 0.068 Uiso 1 1 calc R U
H4B H 0.805034 0.273014 0.741457 0.068 Uiso 1 1 calc R U
C5 C 0.354(3) -0.217(2) 0.9642(12) 0.074(12) Uani 1 1 d D U
H5A H 0.323857 -0.222117 0.988669 0.088 Uiso 1 1 calc R U
H5B H 0.405322 -0.265020 0.961903 0.088 Uiso 1 1 calc R U
C6 C 0.275(3) -0.229(3) 0.9343(8) 0.095(18) Uani 1 1 d D .
H6A H 0.244970 -0.290572 0.936015 0.113 Uiso 1 1 calc R U
H6B H 0.222909 -0.182415 0.937378 0.113 Uiso 1 1 calc R U
C7 C 0.433(3) 0.164(3) 0.0583(12) 0.069(9) Uani 1 1 d . U
H7A H 0.415234 0.168373 0.084376 0.083 Uiso 1 1 calc R U
H7B H 0.478808 0.111937 0.055102 0.083 Uiso 1 1 calc R U
C8 C 0.336(3) 0.148(3) 0.0344(10) 0.059(11) Uani 1 1 d . .
H8A H 0.353105 0.115934 0.011450 0.070 Uiso 1 1 calc R U
H8B H 0.288457 0.109538 0.047948 0.070 Uiso 1 1 calc R U
C9 C 0.340(5) 0.525(5) 0.022(2) 0.13(2) Uani 1 1 d . U
H9A H 0.290921 0.572407 0.028752 0.159 Uiso 1 1 calc R U
H9B H 0.361876 0.537620 -0.003159 0.159 Uiso 1 1 calc R U
C10 C 0.428(4) 0.531(4) 0.0480(15) 0.086(14) Uani 1 1 d . U
H10A H 0.475276 0.578754 0.039707 0.103 Uiso 1 1 calc R U
H10B H 0.406682 0.546321 0.072999 0.103 Uiso 1 1 calc R U
C11 C 0.751(2) -0.055(2) 0.8308(9) 0.032(7) Uani 1 1 d . .
C12 C 1.1214(19) -0.095(2) 0.8177(9) 0.030(7) Uani 1 1 d . .
C13 C 0.8475(19) -0.107(2) 0.8419(8) 0.029(7) Uani 1 1 d . .
C14 C 0.846(2) -0.182(2) 0.8668(8) 0.033(7) Uani 1 1 d . U
H14 H 0.786119 -0.202428 0.876771 0.040 Uiso 1 1 calc R U
C15 C 0.938(2) -0.225(2) 0.8770(11) 0.052(10) Uani 1 1 d . .
H15 H 0.938570 -0.272932 0.894615 0.062 Uiso 1 1 calc R U
C16 C 1.024(2) -0.196(2) 0.8604(8) 0.031(7) Uani 1 1 d . .
H16 H 1.084378 -0.225391 0.866537 0.038 Uiso 1 1 calc R U
C17 C 1.0246(19) -0.1260(16) 0.8352(8) 0.020(6) Uani 1 1 d . .
C18 C 0.9393(19) -0.0808(19) 0.8259(8) 0.026(6) Uani 1 1 d . .
H18 H 0.941404 -0.032036 0.808828 0.031 Uiso 1 1 calc R U
N1 N 0.0847(18) 0.1482(17) 0.7572(6) 0.033(6) Uani 1 1 d D .
H1C H 0.029774 0.127209 0.768504 0.039 Uiso 1 1 calc R U
H1D H 0.095023 0.207043 0.764369 0.039 Uiso 1 1 calc R U
N2 N 0.2171(17) 0.0432(15) 0.7159(7) 0.029(6) Uani 1 1 d D .
H2C H 0.281356 0.041037 0.709322 0.035 Uiso 1 1 calc R U
H2D H 0.188765 -0.011278 0.710104 0.035 Uiso 1 1 calc R U
N3 N 0.6931(19) 0.099(2) 0.7344(8) 0.047(6) Uani 1 1 d D U
H3C H 0.689827 0.039120 0.727241 0.056 Uiso 1 1 calc R U
H3D H 0.645562 0.130286 0.722427 0.056 Uiso 1 1 calc R U
N4 N 0.7869(14) 0.2016(15) 0.7888(5) 0.022(5) Uani 1 1 d D .
H4C H 0.766209 0.256942 0.797262 0.026 Uiso 1 1 calc R U
H4D H 0.835665 0.181416 0.803666 0.026 Uiso 1 1 calc R U
N5 N 0.397(2) -0.1235(19) 0.9585(9) 0.056(8) Uani 1 1 d D U
H5C H 0.454482 -0.118103 0.970840 0.067 Uiso 1 1 calc R U
H5D H 0.354858 -0.079804 0.966770 0.067 Uiso 1 1 calc R U
N6 N 0.323(2) -0.2174(18) 0.8977(7) 0.046(7) Uani 1 1 d D .
H6C H 0.277591 -0.205337 0.880404 0.055 Uiso 1 1 calc R U
H6D H 0.356101 -0.269345 0.891440 0.055 Uiso 1 1 calc R U
N7 N 0.477(3) 0.249(3) 0.0458(10) 0.071(9) Uani 1 1 d . U
H7C H 0.511880 0.237246 0.025247 0.085 Uiso 1 1 calc R U
H7D H 0.519489 0.269083 0.063033 0.085 Uiso 1 1 calc R U
N8 N 0.2932(19) 0.241(2) 0.0265(8) 0.044(7) Uani 1 1 d . .
H8C H 0.238557 0.248567 0.040325 0.053 Uiso 1 1 calc R U
H8D H 0.274815 0.242915 0.002783 0.053 Uiso 1 1 calc R U
N9 N 0.296(2) 0.438(3) 0.0236(10) 0.063(9) Uani 1 1 d . .
H9C H 0.268958 0.425386 0.001538 0.075 Uiso 1 1 calc R U
H9D H 0.246563 0.439561 0.040140 0.075 Uiso 1 1 calc R U
N10 N 0.474(2) 0.438(3) 0.0467(9) 0.060(9) Uani 1 1 d . .
H10C H 0.503435 0.426698 0.068540 0.072 Uiso 1 1 calc R U
H10D H 0.522278 0.438154 0.029535 0.072 Uiso 1 1 calc R U
O1 O 0.3008(14) 0.4269(12) 0.8132(5) 0.026(4) Uani 1 1 d . .
O2 O 1.1151(14) -0.0479(13) 0.7868(6) 0.031(5) Uani 1 1 d . .
O3 O 0.4338(12) -0.0880(11) 0.8473(5) 0.017(4) Uani 1 1 d . .
H3E H 0.440974 -0.136663 0.833973 0.020 Uiso 1 1 d R U
O4 O 0.4735(14) 0.4174(13) 0.8929(5) 0.026(4) Uani 1 1 d . .
O5 O 0.2009(13) 0.0914(13) 0.8281(5) 0.024(4) Uani 1 1 d . .
O6 O 0.5154(14) 0.0103(13) 0.9033(5) 0.026(4) Uani 1 1 d . .
O7 O 0.3715(14) 0.3260(12) 0.9420(5) 0.027(4) Uani 1 1 d . .
O8 O 0.2830(13) 0.4029(12) 0.8846(5) 0.020(4) Uani 1 1 d . U
O9 O 0.6369(12) 0.1190(12) 0.8461(5) 0.021(4) Uani 1 1 d . .
O10 O 0.5449(12) 0.2033(12) 0.7830(5) 0.022(4) Uani 1 1 d . .
O11 O 0.1902(13) 0.2759(12) 0.8195(5) 0.023(4) Uani 1 1 d . .
O12 O 0.3153(12) 0.1871(13) 0.7732(5) 0.024(4) Uani 1 1 d . .
O13 O 0.1317(12) 0.2845(13) 0.8900(5) 0.023(4) Uani 1 1 d . .
O14 O 0.3849(13) 0.0998(13) 0.9464(5) 0.025(4) Uani 1 1 d . .
O15 O 0.6207(14) 0.3034(12) 0.8396(5) 0.025(4) Uani 1 1 d . .
O16 O 0.4977(15) 0.4415(12) 0.8204(6) 0.029(5) Uani 1 1 d . .
O17 O 0.3334(12) 0.0033(11) 0.7844(5) 0.015(3) Uani 1 1 d . U
H17A H 0.344758 -0.047565 0.772867 0.018 Uiso 1 1 d R U
O18 O 0.4084(11) 0.2811(11) 0.8349(4) 0.011(3) Uani 1 1 d . .
O19 O 0.6361(12) 0.3196(12) 0.9124(5) 0.021(4) Uani 1 1 d . .
O20 O 0.3036(12) 0.1950(11) 0.8822(5) 0.018(4) Uani 1 1 d . .
O21 O 0.4184(12) 0.1058(11) 0.8394(5) 0.016(4) Uani 1 1 d . U
O22 O 0.1741(15) 0.3932(16) 0.9523(5) 0.035(5) Uani 1 1 d . .
O23 O 0.2189(14) 0.2080(13) 0.9481(5) 0.027(4) Uani 1 1 d . U
O24 O 0.5515(12) 0.0175(11) 0.7905(5) 0.017(4) Uani 1 1 d . U
H24A H 0.557042 -0.032859 0.778057 0.020 Uiso 1 1 d R U
O25 O 0.6340(13) 0.3720(12) 0.7672(5) 0.023(4) Uani 1 1 d . U
O26 O 0.2998(13) -0.0065(11) 0.8947(5) 0.018(4) Uani 1 1 d . .
O27 O 0.3751(15) 0.5687(14) 0.8588(6) 0.034(5) Uani 1 1 d . .
O28 O 0.7624(14) 0.0054(13) 0.8065(5) 0.025(4) Uani 1 1 d . U
O29 O 1.2013(13) -0.1071(12) 0.8349(5) 0.022(4) Uani 1 1 d . .
O30 O 0.4888(12) 0.2078(12) 0.8909(5) 0.021(4) Uani 1 1 d . .
O31 O 0.6720(13) -0.0765(13) 0.8487(6) 0.032(5) Uani 1 1 d . .
O32 O 0.2181(16) 0.3465(15) 0.7482(5) 0.036(5) Uani 1 1 d . .
O33 O 0.4242(12) 0.3440(12) 0.7660(5) 0.020(4) Uani 1 1 d . .
O34 O 0.6534(12) 0.1376(13) 0.9194(5) 0.026(4) Uani 1 1 d . .
O35 O 0.2006(14) 0.0114(15) 0.9612(5) 0.034(5) Uani 1 1 d . .
O36 O 0.5419(16) 0.4195(15) 0.9683(6) 0.040(5) Uani 1 1 d . .
O37 O 0.1366(13) 0.1024(12) 0.8968(5) 0.021(4) Uani 1 1 d . U
O38 O 0.0172(12) 0.1778(12) 0.8380(5) 0.026(4) Uani 1 1 d . .
O39 O 0.5608(15) 0.0364(14) 0.9780(6) 0.033(5) Uani 1 1 d . .
O40 O 0.252(3) 0.114(3) 0.9299(13) 0.085(10) Uani 1 1 d . U
O41 O 0.5257(13) 0.2278(14) 0.9623(5) 0.028(5) Uani 1 1 d . .
O43 O 0.7905(15) 0.2277(14) 0.8743(5) 0.033(5) Uani 1 1 d . .
O1W O 0.5528(18) -0.1869(18) 0.9044(7) 0.059(7) Uani 1 1 d . .
O2W O 0.4503(14) 0.0943(13) 0.7215(5) 0.030(5) Uani 1 1 d . .
O3W O 0.452(3) 0.2672(19) 0.6912(9) 0.087(11) Uani 1 1 d . .
O4W O 0.151(3) 0.600(3) 0.8827(14) 0.132(16) Uani 1 1 d . .
O5W O 0.513(4) 0.610(4) 0.9258(15) 0.163(19) Uani 1 1 d . U
O6W O 0.622(3) 0.807(3) 0.9823(13) 0.134(15) Uani 1 1 d . U
O7W O 0.025(3) 0.402(3) 0.7659(13) 0.137(15) Uani 1 1 d . U
O8W O 0.075(4) 0.458(3) 0.8413(13) 0.136(16) Uani 1 1 d . U
O9W O 0.118(4) 0.886(3) 0.6630(14) 0.152(18) Uani 1 1 d . U
O10W O 0.566(3) 0.917(2) 0.0433(13) 0.128(15) Uani 1 1 d . .
O11W O 0.166(3) 0.885(3) 0.0220(12) 0.121(14) Uani 1 1 d . U
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'
W W -0.8490 6.8722 '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'
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
O17 Ni1 N2 94.7(7) . .
O17 Ni1 N1 172.3(9) . .
N2 Ni1 N1 84.4(8) . .
O17 Ni1 O5 82.9(7) . .
N2 Ni1 O5 177.1(8) . .
N1 Ni1 O5 97.7(8) . .
O17 Ni1 O2 94.4(7) . 1_455
N2 Ni1 O2 99.6(9) . 1_455
N1 Ni1 O2 93.3(9) . 1_455
O5 Ni1 O2 82.2(8) . 1_455
O17 Ni1 O12 77.5(7) . .
N2 Ni1 O12 95.6(8) . .
N1 Ni1 O12 94.9(9) . .
O5 Ni1 O12 82.4(7) . .
O2 Ni1 O12 163.3(8) 1_455 .
O17 Ni1 Ni3 40.7(5) . .
N2 Ni1 Ni3 133.7(6) . .
N1 Ni1 Ni3 141.5(7) . .
O5 Ni1 Ni3 44.4(5) . .
O2 Ni1 Ni3 77.5(6) 1_455 .
O12 Ni1 Ni3 87.1(5) . .
O17 Ni2 O24 95.3(7) . .
O17 Ni2 O12 83.5(7) . .
O24 Ni2 O12 173.5(7) . .
O17 Ni2 O10 169.9(7) . .
O24 Ni2 O10 82.3(7) . .
O12 Ni2 O10 97.8(7) . .
O17 Ni2 O2W 97.6(7) . .
O24 Ni2 O2W 96.5(7) . .
O12 Ni2 O2W 90.0(7) . .
O10 Ni2 O2W 92.4(7) . .
O17 Ni2 O21 81.1(7) . .
O24 Ni2 O21 83.8(7) . .
O12 Ni2 O21 89.7(7) . .
O10 Ni2 O21 88.9(7) . .
O2W Ni2 O21 178.7(7) . .
O17 Ni3 O3 95.2(7) . .
O17 Ni3 O29 96.3(7) . 1_455
O3 Ni3 O29 102.2(7) . 1_455
O17 Ni3 O26 172.6(7) . .
O3 Ni3 O26 84.9(7) . .
O29 Ni3 O26 90.9(7) 1_455 .
O17 Ni3 O5 82.6(7) . .
O3 Ni3 O5 170.5(7) . .
O29 Ni3 O5 87.2(7) 1_455 .
O26 Ni3 O5 96.2(7) . .
O17 Ni3 O21 81.6(7) . .
O3 Ni3 O21 83.5(6) . .
O29 Ni3 O21 174.1(7) 1_455 .
O26 Ni3 O21 91.0(7) . .
O5 Ni3 O21 87.1(7) . .
O17 Ni3 Ni1 41.3(5) . .
O3 Ni3 Ni1 136.0(5) . .
O29 Ni3 Ni1 81.9(5) 1_455 .
O26 Ni3 Ni1 139.1(5) . .
O5 Ni3 Ni1 43.5(5) . .
O21 Ni3 Ni1 93.0(4) . .
O28 Ni4 O24 91.5(7) . .
O28 Ni4 N3 98.5(10) . .
O24 Ni4 N3 95.9(9) . .
O28 Ni4 O9 84.1(7) . .
O24 Ni4 O9 83.6(7) . .
N3 Ni4 O9 177.4(10) . .
O28 Ni4 N4 89.8(8) . .
O24 Ni4 N4 178.7(8) . .
N3 Ni4 N4 83.8(9) . .
O9 Ni4 N4 96.7(7) . .
O28 Ni4 O10 166.2(7) . .
O24 Ni4 O10 79.5(6) . .
N3 Ni4 O10 92.7(10) . .
O9 Ni4 O10 84.6(7) . .
N4 Ni4 O10 99.3(7) . .
O28 Ni4 Ni5 78.1(5) . .
O24 Ni4 Ni5 42.6(5) . .
N3 Ni4 Ni5 137.5(8) . .
O9 Ni4 Ni5 42.5(5) . .
N4 Ni4 Ni5 137.9(6) . .
O10 Ni4 Ni5 88.3(5) . .
O9 Ni5 O3 169.0(7) . .
O9 Ni5 O24 84.8(7) . .
O3 Ni5 O24 95.5(7) . .
O9 Ni5 O31 88.1(8) . .
O3 Ni5 O31 102.8(7) . .
O24 Ni5 O31 93.1(8) . .
O9 Ni5 O6 95.9(7) . .
O3 Ni5 O6 81.8(7) . .
O24 Ni5 O6 169.1(7) . .
O31 Ni5 O6 97.8(8) . .
O9 Ni5 O21 87.2(6) . .
O3 Ni5 O21 82.0(6) . .
O24 Ni5 O21 82.2(6) . .
O31 Ni5 O21 173.7(7) . .
O6 Ni5 O21 86.9(7) . .
O9 Ni5 Ni4 44.1(5) . .
O3 Ni5 Ni4 137.7(5) . .
O24 Ni5 Ni4 42.3(5) . .
O31 Ni5 Ni4 81.8(6) . .
O6 Ni5 Ni4 139.9(6) . .
O21 Ni5 Ni4 91.9(4) . .
O3 Ni6 N6 94.3(9) . .
O3 Ni6 N5 175.9(10) . .
N6 Ni6 N5 84.7(11) . .
O3 Ni6 O1W 91.6(8) . .
N6 Ni6 O1W 97.2(12) . .
N5 Ni6 O1W 92.5(11) . .
O3 Ni6 O6 81.0(7) . .
N6 Ni6 O6 174.6(10) . .
N5 Ni6 O6 99.9(9) . .
O1W Ni6 O6 85.6(9) . .
O3 Ni6 O26 80.8(6) . .
N6 Ni6 O26 91.6(10) . .
N5 Ni6 O26 95.2(10) . .
O1W Ni6 O26 168.8(8) . .
O6 Ni6 O26 85.1(7) . .
N7 Ni7 N10 93.5(15) . .
N7 Ni7 N9 175.5(16) . .
N10 Ni7 N9 84.1(14) . .
N7 Ni7 N8 86.2(14) . .
N10 Ni7 N8 179.0(13) . .
N9 Ni7 N8 96.2(13) . .
O20 P1 O18 110.4(9) . .
O20 P1 O30 108.4(10) . .
O18 P1 O30 109.1(9) . .
O20 P1 O21 109.7(10) . .
O18 P1 O21 108.9(9) . .
O30 P1 O21 110.3(10) . .
O22 W1 O23 99.5(9) . .
O22 W1 O13 101.8(9) . .
O23 W1 O13 88.8(8) . .
O22 W1 O8 103.9(9) . .
O23 W1 O8 156.5(8) . .
O13 W1 O8 87.6(7) . .
O22 W1 O7 102.1(9) . .
O23 W1 O7 88.3(8) . .
O13 W1 O7 156.0(7) . .
O8 W1 O7 85.7(8) . .
O22 W1 O20 170.3(8) . .
O23 W1 O20 72.8(7) . .
O13 W1 O20 72.5(6) . .
O8 W1 O20 84.0(6) . .
O7 W1 O20 84.0(6) . .
O38 W2 O5 104.5(8) . .
O38 W2 O11 100.4(8) . .
O5 W2 O11 91.5(8) . .
O38 W2 O37 102.2(8) . .
O5 W2 O37 88.4(8) . .
O11 W2 O37 156.7(7) . .
O38 W2 O13 101.8(8) . .
O5 W2 O13 153.5(7) . .
O11 W2 O13 86.5(7) . .
O37 W2 O13 83.3(7) . .
O38 W2 O20 172.5(7) . .
O5 W2 O20 81.1(7) . .
O11 W2 O20 84.3(7) . .
O37 W2 O20 72.6(6) . .
O13 W2 O20 72.5(6) . .
O25 W3 O10 102.6(8) . .
O25 W3 O15 100.9(8) . .
O10 W3 O15 93.3(8) . .
O25 W3 O33 100.5(8) . .
O10 W3 O33 89.7(8) . .
O15 W3 O33 157.2(8) . .
O25 W3 O16 99.0(8) . .
O10 W3 O16 158.1(7) . .
O15 W3 O16 86.4(8) . .
O33 W3 O16 82.5(8) . .
O25 W3 O18 171.6(7) . .
O10 W3 O18 84.5(6) . .
O15 W3 O18 83.1(7) . .
O33 W3 O18 74.7(6) . .
O16 W3 O18 73.8(7) . .
O39 W4 O6 104.2(9) . .
O39 W4 O14 101.0(9) . .
O6 W4 O14 92.4(9) . .
O39 W4 O34 101.2(9) . .
O6 W4 O34 89.1(8) . .
O14 W4 O34 156.7(8) . .
O39 W4 O41 98.1(9) . .
O6 W4 O41 157.3(8) . .
O14 W4 O41 87.0(8) . .
O34 W4 O41 82.8(8) . .
O39 W4 O30 169.4(8) . .
O6 W4 O30 84.9(7) . .
O14 W4 O30 83.8(7) . .
O34 W4 O30 73.1(7) . .
O41 W4 O30 72.5(7) . .
O35 W5 O26 103.2(9) . .
O35 W5 O37 101.7(8) . .
O26 W5 O37 92.4(7) . .
O35 W5 O14 101.0(8) . .
O26 W5 O14 90.0(8) . .
O37 W5 O14 156.0(8) . .
O35 W5 O23 99.3(9) . .
O26 W5 O23 157.5(8) . .
O37 W5 O23 83.5(7) . .
O14 W5 O23 85.3(8) . .
O35 W5 O20 170.5(8) . .
O26 W5 O20 85.7(7) . .
O37 W5 O20 74.3(7) . .
O14 W5 O20 82.2(7) . .
O23 W5 O20 71.8(6) . .
O43 W6 O9 104.3(9) . .
O43 W6 O34 100.8(8) . .
O9 W6 O34 91.3(8) . .
O43 W6 O15 101.8(9) . .
O9 W6 O15 90.2(8) . .
O34 W6 O15 156.2(7) . .
O43 W6 O19 99.2(9) . .
O9 W6 O19 156.5(7) . .
O34 W6 O19 84.6(8) . .
O15 W6 O19 84.7(7) . .
O43 W6 O30 170.8(8) . .
O9 W6 O30 83.4(7) . .
O34 W6 O30 73.8(6) . .
O15 W6 O30 82.8(7) . .
O19 W6 O30 73.2(6) . .
O36 W7 O41 100.8(10) . .
O36 W7 O7 103.1(9) . .
O41 W7 O7 87.4(8) . .
O36 W7 O19 101.0(9) . .
O41 W7 O19 90.1(8) . .
O7 W7 O19 155.9(8) . .
O36 W7 O4 103.1(10) . .
O41 W7 O4 155.9(8) . .
O7 W7 O4 84.6(8) . .
O19 W7 O4 88.0(8) . .
O36 W7 O30 170.7(9) . .
O41 W7 O30 72.6(7) . .
O7 W7 O30 83.5(7) . .
O19 W7 O30 72.9(6) . .
O4 W7 O30 83.9(6) . .
O32 W8 O12 104.2(9) . .
O32 W8 O11 100.3(9) . .
O12 W8 O11 91.8(8) . .
O32 W8 O33 101.2(9) . .
O12 W8 O33 90.9(7) . .
O11 W8 O33 157.0(7) . .
O32 W8 O1 99.9(9) . .
O12 W8 O1 156.0(8) . .
O11 W8 O1 84.1(8) . .
O33 W8 O1 84.2(7) . .
O32 W8 O18 170.5(8) . .
O12 W8 O18 83.7(7) . .
O11 W8 O18 84.6(6) . .
O33 W8 O18 73.0(6) . .
O1 W8 O18 72.4(6) . .
O27 W9 O4 102.8(9) . .
O27 W9 O1 101.7(9) . .
O4 W9 O1 155.4(8) . .
O27 W9 O8 102.8(8) . .
O4 W9 O8 85.4(8) . .
O1 W9 O8 86.8(8) . .
O27 W9 O16 101.8(9) . .
O4 W9 O16 88.8(8) . .
O1 W9 O16 88.6(8) . .
O8 W9 O16 155.4(7) . .
O27 W9 O18 170.6(7) . .
O4 W9 O18 83.9(6) . .
O1 W9 O18 72.1(6) . .
O8 W9 O18 84.2(6) . .
O16 W9 O18 71.4(6) . .
N1 C1 C2 112(2) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.9 . .
N2 C2 C1 110(3) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N3 C3 C4 113(3) . .
N3 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
N3 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N4 C4 C3 114(3) . .
N4 C4 H4A 108.8 . .
C3 C4 H4A 108.8 . .
N4 C4 H4B 108.8 . .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N5 C5 C6 106(3) . .
N5 C5 H5A 110.6 . .
C6 C5 H5A 110.6 . .
N5 C5 H5B 110.6 . .
C6 C5 H5B 110.6 . .
H5A C5 H5B 108.7 . .
N6 C6 C5 109(3) . .
N6 C6 H6A 109.9 . .
C5 C6 H6A 109.9 . .
N6 C6 H6B 109.9 . .
C5 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
N7 C7 C8 107(3) . .
N7 C7 H7A 110.3 . .
C8 C7 H7A 110.3 . .
N7 C7 H7B 110.3 . .
C8 C7 H7B 110.3 . .
H7A C7 H7B 108.6 . .
N8 C8 C7 107(3) . .
N8 C8 H8A 110.3 . .
C7 C8 H8A 110.3 . .
N8 C8 H8B 110.3 . .
C7 C8 H8B 110.3 . .
H8A C8 H8B 108.5 . .
N9 C9 C10 111(5) . .
N9 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
N9 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N10 C10 C9 105(5) . .
N10 C10 H10A 110.8 . .
C9 C10 H10A 110.8 . .
N10 C10 H10B 110.8 . .
C9 C10 H10B 110.8 . .
H10A C10 H10B 108.9 . .
O28 C11 O31 128(3) . .
O28 C11 C13 115(3) . .
O31 C11 C13 117(3) . .
O29 C12 O2 124(3) . .
O29 C12 C17 119(3) . .
O2 C12 C17 117(2) . .
C14 C13 C18 118(3) . .
C14 C13 C11 122(3) . .
C18 C13 C11 120(2) . .
C13 C14 C15 120(3) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C16 C15 C14 119(3) . .
C16 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C17 C16 C15 121(3) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C18 C17 C16 121(3) . .
C18 C17 C12 118(2) . .
C16 C17 C12 120(2) . .
C17 C18 C13 120(3) . .
C17 C18 H18 119.8 . .
C13 C18 H18 119.8 . .
C1 N1 Ni1 109.6(18) . .
C1 N1 H1C 109.8 . .
Ni1 N1 H1C 109.8 . .
C1 N1 H1D 109.8 . .
Ni1 N1 H1D 109.8 . .
H1C N1 H1D 108.2 . .
C2 N2 Ni1 107.9(19) . .
C2 N2 H2C 110.1 . .
Ni1 N2 H2C 110.1 . .
C2 N2 H2D 110.1 . .
Ni1 N2 H2D 110.1 . .
H2C N2 H2D 108.4 . .
C3 N3 Ni4 111(2) . .
C3 N3 H3C 109.3 . .
Ni4 N3 H3C 109.3 . .
C3 N3 H3D 109.3 . .
Ni4 N3 H3D 109.3 . .
H3C N3 H3D 108.0 . .
C4 N4 Ni4 110.9(17) . .
C4 N4 H4C 109.5 . .
Ni4 N4 H4C 109.5 . .
C4 N4 H4D 109.5 . .
Ni4 N4 H4D 109.5 . .
H4C N4 H4D 108.0 . .
C5 N5 Ni6 107(2) . .
C5 N5 H5C 110.3 . .
Ni6 N5 H5C 110.3 . .
C5 N5 H5D 110.3 . .
Ni6 N5 H5D 110.3 . .
H5C N5 H5D 108.5 . .
C6 N6 Ni6 106(2) . .
C6 N6 H6C 110.5 . .
Ni6 N6 H6C 110.5 . .
C6 N6 H6D 110.5 . .
Ni6 N6 H6D 110.5 . .
H6C N6 H6D 108.6 . .
C7 N7 Ni7 113(3) . .
C7 N7 H7C 109.0 . .
Ni7 N7 H7C 109.0 . .
C7 N7 H7D 109.0 . .
Ni7 N7 H7D 109.0 . .
H7C N7 H7D 107.8 . .
C8 N8 Ni7 113(2) . .
C8 N8 H8C 109.0 . .
Ni7 N8 H8C 109.0 . .
C8 N8 H8D 109.0 . .
Ni7 N8 H8D 109.0 . .
H8C N8 H8D 107.8 . .
C9 N9 Ni7 114(3) . .
C9 N9 H9C 108.6 . .
Ni7 N9 H9C 108.6 . .
C9 N9 H9D 108.6 . .
Ni7 N9 H9D 108.6 . .
H9C N9 H9D 107.6 . .
C10 N10 Ni7 114(3) . .
C10 N10 H10C 108.7 . .
Ni7 N10 H10C 108.7 . .
C10 N10 H10D 108.7 . .
Ni7 N10 H10D 108.7 . .
H10C N10 H10D 107.6 . .
W9 O1 W8 126.8(9) . .
C12 O2 Ni1 125.6(18) . 1_655
Ni3 O3 Ni5 103.1(7) . .
Ni3 O3 Ni6 99.6(7) . .
Ni5 O3 Ni6 100.1(7) . .
Ni3 O3 H3E 117.3 . .
Ni5 O3 H3E 117.0 . .
Ni6 O3 H3E 116.9 . .
W9 O4 W7 152.1(11) . .
W2 O5 Ni1 128.8(10) . .
W2 O5 Ni3 138.1(10) . .
Ni1 O5 Ni3 92.1(7) . .
W4 O6 Ni5 135.5(10) . .
W4 O6 Ni6 126.5(9) . .
Ni5 O6 Ni6 95.0(8) . .
W7 O7 W1 151.9(11) . .
W9 O8 W1 151.5(10) . .
W6 O9 Ni5 137.1(9) . .
W6 O9 Ni4 128.2(9) . .
Ni5 O9 Ni4 93.4(7) . .
W3 O10 Ni2 134.4(9) . .
W3 O10 Ni4 126.2(9) . .
Ni2 O10 Ni4 95.2(7) . .
W2 O11 W8 147.4(10) . .
W8 O12 Ni2 134.4(9) . .
W8 O12 Ni1 128.2(9) . .
Ni2 O12 Ni1 93.3(7) . .
W1 O13 W2 126.4(9) . .
W4 O14 W5 149.9(12) . .
W3 O15 W6 148.0(10) . .
W9 O16 W3 125.1(9) . .
Ni2 O17 Ni3 105.5(8) . .
Ni2 O17 Ni1 104.6(7) . .
Ni3 O17 Ni1 98.0(7) . .
Ni2 O17 H17A 115.5 . .
Ni3 O17 H17A 115.6 . .
Ni1 O17 H17A 115.6 . .
P1 O18 W3 127.0(9) . .
P1 O18 W8 125.2(9) . .
W3 O18 W8 90.1(5) . .
P1 O18 W9 124.8(9) . .
W3 O18 W9 89.6(5) . .
W8 O18 W9 88.5(5) . .
W7 O19 W6 124.6(9) . .
P1 O20 W5 126.3(9) . .
P1 O20 W2 125.8(9) . .
W5 O20 W2 88.8(5) . .
P1 O20 W1 125.8(9) . .
W5 O20 W1 89.8(5) . .
W2 O20 W1 88.5(5) . .
P1 O21 Ni3 124.6(10) . .
P1 O21 Ni2 123.9(9) . .
Ni3 O21 Ni2 91.6(6) . .
P1 O21 Ni5 124.8(9) . .
Ni3 O21 Ni5 91.3(6) . .
Ni2 O21 Ni5 90.6(6) . .
O40 O23 W1 120.5(19) . .
O40 O23 W5 5.8(16) . .
W1 O23 W5 125.4(9) . .
Ni2 O24 Ni4 102.5(7) . .
Ni2 O24 Ni5 103.2(7) . .
Ni4 O24 Ni5 95.1(7) . .
Ni2 O24 H24A 117.5 . .
Ni4 O24 H24A 117.6 . .
Ni5 O24 H24A 117.6 . .
W5 O26 Ni3 133.0(9) . .
W5 O26 Ni6 128.9(9) . .
Ni3 O26 Ni6 93.7(7) . .
C11 O28 Ni4 129.6(19) . .
C12 O29 Ni3 123.4(19) . 1_655
P1 O30 W4 125.1(10) . .
P1 O30 W6 125.0(9) . .
W4 O30 W6 89.7(5) . .
P1 O30 W7 126.6(9) . .
W4 O30 W7 90.0(6) . .
W6 O30 W7 89.0(6) . .
C11 O31 Ni5 121.3(19) . .
W3 O33 W8 121.9(9) . .
W6 O34 W4 123.0(9) . .
W5 O37 W2 123.9(9) . .
W7 O41 W4 124.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O17 1.989(16) .
Ni1 N2 2.05(3) .
Ni1 N1 2.05(2) .
Ni1 O5 2.058(18) .
Ni1 O2 2.104(19) 1_455
Ni1 O12 2.260(17) .
Ni1 Ni3 2.986(5) .
Ni2 O17 1.967(16) .
Ni2 O24 1.992(16) .
Ni2 O12 2.039(18) .
Ni2 O10 2.064(17) .
Ni2 O2W 2.08(2) .
Ni2 O21 2.195(17) .
Ni3 O17 1.968(16) .
Ni3 O3 2.009(17) .
Ni3 O29 2.033(17) 1_455
Ni3 O26 2.041(17) .
Ni3 O5 2.090(19) .
Ni3 O21 2.174(17) .
Ni4 O28 2.009(18) .
Ni4 O24 2.010(16) .
Ni4 N3 2.03(3) .
Ni4 O9 2.072(18) .
Ni4 N4 2.088(19) .
Ni4 O10 2.159(17) .
Ni4 Ni5 2.973(5) .
Ni5 O9 2.014(18) .
Ni5 O3 2.014(17) .
Ni5 O24 2.021(17) .
Ni5 O31 2.058(18) .
Ni5 O6 2.091(18) .
Ni5 O21 2.231(17) .
Ni6 O3 2.028(17) .
Ni6 N6 2.04(3) .
Ni6 N5 2.04(3) .
Ni6 O1W 2.10(2) .
Ni6 O6 2.11(2) .
Ni6 O26 2.184(18) .
Ni7 N7 1.83(3) .
Ni7 N10 1.88(3) .
Ni7 N9 1.89(3) .
Ni7 N8 1.90(3) .
P1 O20 1.533(17) .
P1 O18 1.539(16) .
P1 O30 1.547(17) .
P1 O21 1.548(17) .
W1 O22 1.69(2) .
W1 O23 1.864(19) .
W1 O13 1.898(18) .
W1 O8 1.917(17) .
W1 O7 1.942(19) .
W1 O20 2.495(17) .
W2 O38 1.705(17) .
W2 O5 1.795(18) .
W2 O11 1.912(18) .
W2 O37 1.962(18) .
W2 O13 1.968(18) .
W2 O20 2.450(17) .
W3 O25 1.722(18) .
W3 O10 1.798(17) .
W3 O15 1.897(18) .
W3 O33 1.952(17) .
W3 O16 1.983(19) .
W3 O18 2.374(16) .
W4 O39 1.709(19) .
W4 O6 1.814(18) .
W4 O14 1.869(18) .
W4 O34 1.962(16) .
W4 O41 2.03(2) .
W4 O30 2.401(16) .
W5 O35 1.698(19) .
W5 O26 1.807(16) .
W5 O37 1.901(17) .
W5 O14 1.946(17) .
W5 O23 2.040(19) .
W5 O20 2.422(16) .
W6 O43 1.68(2) .
W6 O9 1.818(18) .
W6 O34 1.903(19) .
W6 O15 1.925(18) .
W6 O19 1.990(17) .
W6 O30 2.413(17) .
W7 O36 1.69(2) .
W7 O41 1.88(2) .
W7 O7 1.881(19) .
W7 O19 1.893(17) .
W7 O4 1.958(18) .
W7 O30 2.491(18) .
W8 O32 1.699(19) .
W8 O12 1.810(18) .
W8 O11 1.921(18) .
W8 O33 1.952(17) .
W8 O1 1.993(19) .
W8 O18 2.446(15) .
W9 O27 1.71(2) .
W9 O4 1.885(19) .
W9 O1 1.88(2) .
W9 O8 1.901(17) .
W9 O16 1.91(2) .
W9 O18 2.523(16) .
C1 N1 1.465(14) .
C1 C2 1.513(14) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.466(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N3 1.466(14) .
C3 C4 1.511(14) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N4 1.466(13) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N5 1.471(14) .
C5 C6 1.516(14) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N6 1.472(14) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N7 1.42(5) .
C7 C8 1.56(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N8 1.47(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N9 1.38(7) .
C9 C10 1.51(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N10 1.47(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O28 1.24(3) .
C11 O31 1.28(3) .
C11 C13 1.53(4) .
C12 O29 1.25(3) .
C12 O2 1.30(4) .
C12 C17 1.51(4) .
C13 C14 1.39(4) .
C13 C18 1.40(4) .
C14 C15 1.42(4) .
C14 H14 0.9300 .
C15 C16 1.37(4) .
C15 H15 0.9300 .
C16 C17 1.35(4) .
C16 H16 0.9300 .
C17 C18 1.35(4) .
C18 H18 0.9300 .
N1 H1C 0.8900 .
N1 H1D 0.8900 .
N2 H2C 0.8900 .
N2 H2D 0.8900 .
N3 H3C 0.8900 .
N3 H3D 0.8900 .
N4 H4C 0.8900 .
N4 H4D 0.8900 .
N5 H5C 0.8900 .
N5 H5D 0.8900 .
N6 H6C 0.8900 .
N6 H6D 0.8900 .
N7 H7C 0.8900 .
N7 H7D 0.8900 .
N8 H8C 0.8900 .
N8 H8D 0.8900 .
N9 H9C 0.8900 .
N9 H9D 0.8900 .
N10 H10C 0.8900 .
N10 H10D 0.8900 .
O3 H3E 0.8502 .
O17 H17A 0.8501 .
O23 O40 1.55(4) .
O24 H24A 0.8502 .
