#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:57:54 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714808.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_7714808
loop_
_publ_author_name
'Liu, Guan-Lin'
'Wu, En-Hsu'
'Hung, Yu-Ching'
'Chou, Wei-Chi'
'Hung, Chia-Hsin'
'Lin, Chu-Chieh'
'Ko, Bao-Tsan'
_publ_section_title
;
 Tetracosanuclear nickel complexes as effective catalysts for
 cycloaddition of carbon dioxide with epoxides.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1425
_journal_page_last               1429
_journal_paper_doi               10.1039/d3dt03460g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C160 H232 F8 N16 Ni24 O80, 10[C6H14], 3[CH2Cl2], 0.5[H2O]'
_chemical_formula_sum            'C223 H379 Cl6 F8 N16 Ni24 O80.5'
_chemical_formula_weight         6346.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-10 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.397(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8794(10)
_cell_length_b                   26.4236(10)
_cell_length_c                   43.2603(17)
_cell_measurement_reflns_used    9403
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.301
_cell_measurement_theta_min      2.686
_cell_volume                     28389.5(19)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            342711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.403
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.8017.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       cube
_exptl_crystal_F_000             13276
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2641
_refine_ls_number_reflns         49878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0832
_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)+(0.0951P)²+342.2578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34738
_reflns_number_total             49878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03460g2.cif
_cod_data_source_block           (l2ni3)8_sq
_cod_depositor_comments
'Adding full bibliography for 7714805--7714810.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C223 H379 Cl6 F8 N16 Ni24 O80.50'
_cod_database_code               7714808
_shelx_shelxl_version_number     2018/3
_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_max   0.649
_shelx_estimated_absorpt_t_min   0.574
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 O6(H6), O16(H16), O26(H26), O36(H36), O46(H46), O56(H56), O66(H66), O76(H76)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,
 H90B), C108(H10F,H10G), C109(H10H,H10I), C110(H11D,H11E), C128(H12G,H12H),
 C129(H12I,H12J), C130(H13A,H13B), C148(H14G,H14H), C149(H14I,H14J), C150(H15A,
 H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C22(H22), C23(H23), C25(H25), C27(H27),
 C42(H42), C43(H43), C45(H45), C47(H47), C62(H62), C63(H63), C65(H65), C67(H67),
  C82(H82), C83(H83), C85(H85), C87(H87), C102(H102), C103(H103), C105(H105),
 C107(H107), C122(H122), C123(H123), C125(H125), C127(H127), C142(H142),
 C143(H143), C145(H145), C147(H147)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C100(H10C,H10D,H10E), C111(H11F,H11G,H11H), C112(H11I,H11J,H11K), C114(H11L,
 H11M,H11N), C116(H11O,H11P,H11Q), C118(H11R,H11S,H11T), C120(H12D,H12E,H12F),
 C131(H13C,H13D,H13E), C132(H13F,H13G,H13H), C134(H13I,H13J,H13K), C136(H13L,
 H13M,H13N), C138(H13O,H13P,H13Q), C140(H14D,H14E,H14F), C151(H15C,H15D,H15E),
 C152(H15F,H15G,H15H), C154(H15I,H15J,H15K), C156(H15L,H15M,H15N), C158(H15O,
 H15P,H15Q), C160(H16D,H16E,H16F)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 2535 electrons were 
found in a volume of 12384Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
10[C6H14], 3[CH2Cl2], 0.5[H2O] per Asymmetric Unit 
which account for 2524 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55716(4) 0.36253(4) 0.56063(2) 0.0340(2) Uani 1 1 d . . . . .
Ni2 Ni 0.45718(4) 0.31327(4) 0.58164(2) 0.0257(2) Uani 1 1 d . . . . .
Ni3 Ni 0.36253(4) 0.25215(3) 0.60616(2) 0.0240(2) Uani 1 1 d . . . . .
Ni4 Ni 0.28266(4) 0.18146(4) 0.54716(2) 0.0301(2) Uani 1 1 d . . . . .
Ni5 Ni 0.24168(4) 0.23520(4) 0.60234(2) 0.0256(2) Uani 1 1 d . . . . .
Ni6 Ni 0.20778(4) 0.30060(4) 0.65769(2) 0.0249(2) Uani 1 1 d . . . . .
Ni7 Ni 0.08381(4) 0.37400(4) 0.64236(2) 0.0306(2) Uani 1 1 d . . . . .
Ni8 Ni 0.11771(4) 0.31840(4) 0.70091(2) 0.0263(2) Uani 1 1 d . . . . .
Ni9 Ni 0.16081(4) 0.25473(3) 0.75740(2) 0.0248(2) Uani 1 1 d . . . . .
Ni10 Ni 0.06003(4) 0.18163(4) 0.79538(2) 0.0326(2) Uani 1 1 d . . . . .
Ni11 Ni 0.15600(4) 0.23434(4) 0.82638(2) 0.0264(2) Uani 1 1 d . . . . .
Ni12 Ni 0.25395(4) 0.29945(4) 0.85084(2) 0.0250(2) Uani 1 1 d . . . . .
Ni13 Ni 0.23703(4) 0.36893(4) 0.92212(2) 0.0321(2) Uani 1 1 d . . . . .
Ni14 Ni 0.33828(4) 0.31876(4) 0.90356(2) 0.0263(2) Uani 1 1 d . . . . .
Ni15 Ni 0.43398(4) 0.25765(4) 0.88016(2) 0.0258(2) Uani 1 1 d . . . . .
Ni16 Ni 0.51446(4) 0.19033(4) 0.94010(2) 0.0318(2) Uani 1 1 d . . . . .
Ni17 Ni 0.55500(4) 0.24193(4) 0.88416(2) 0.0278(2) Uani 1 1 d . . . . .
Ni18 Ni 0.58919(4) 0.30529(4) 0.82786(2) 0.0266(2) Uani 1 1 d . . . . .
Ni19 Ni 0.71389(4) 0.37791(4) 0.84258(2) 0.0358(2) Uani 1 1 d . . . . .
Ni20 Ni 0.67974(4) 0.32006(4) 0.78458(2) 0.0288(2) Uani 1 1 d . . . . .
Ni21 Ni 0.63756(4) 0.25558(4) 0.72830(2) 0.0264(2) Uani 1 1 d . . . . .
Ni22 Ni 0.73868(4) 0.18368(4) 0.68973(2) 0.0344(2) Uani 1 1 d . . . . .
Ni23 Ni 0.64131(4) 0.23458(4) 0.65928(2) 0.0263(2) Uani 1 1 d . . . . .
Ni24 Ni 0.54260(4) 0.29756(3) 0.63418(2) 0.0240(2) Uani 1 1 d . . . . .
F1 F 0.5722(3) 0.1468(3) 0.47751(16) 0.075(2) Uani 1 1 d . . . . .
F2 F 0.1889(3) 0.3897(2) 0.47224(13) 0.0718(19) Uani 1 1 d . . . . .
F3 F -0.0635(3) 0.1661(2) 0.61134(16) 0.0712(18) Uani 1 1 d . . . . .
F4 F -0.0699(3) 0.3849(3) 0.8510(3) 0.110(3) Uani 1 1 d . . . . .
F5 F 0.2198(3) 0.1577(2) 1.00987(15) 0.0707(18) Uani 1 1 d . . . . .
F6 F 0.6064(3) 0.4025(2) 1.01196(13) 0.0663(17) Uani 1 1 d . . . . .
F7 F 0.8593(3) 0.1660(3) 0.87294(16) 0.0743(19) Uani 1 1 d . . . . .
F8 F 0.8632(3) 0.3929(3) 0.6403(2) 0.087(2) Uani 1 1 d . . . . .
O1 O 0.5044(2) 0.3076(2) 0.54489(12) 0.0324(12) Uani 1 1 d . . . . .
O2 O 0.5011(2) 0.4181(2) 0.54989(15) 0.0426(15) Uani 1 1 d . . . . .
O3 O 0.4267(2) 0.3801(2) 0.56620(13) 0.0371(13) Uani 1 1 d . . . . .
O4 O 0.4952(2) 0.25091(18) 0.60317(11) 0.0261(11) Uani 1 1 d . . . . .
O5 O 0.4243(2) 0.20016(19) 0.61051(12) 0.0278(11) Uani 1 1 d . . . . .
O6 O 0.5229(2) 0.3489(2) 0.60171(12) 0.0305(12) Uani 1 1 d . . . . .
H6 H 0.512196 0.381451 0.611430 0.037 Uiso 1 1 calc R U . . .
O7 O 0.3895(2) 0.27419(19) 0.56450(11) 0.0279(11) Uani 1 1 d . . . . .
O8 O 0.41001(19) 0.31457(18) 0.62084(11) 0.0250(11) Uani 1 1 d . . . . .
O9 O 0.3306(2) 0.2389(2) 0.53009(12) 0.0335(12) Uani 1 1 d . . . . .
O10 O 0.4774(2) 0.31977(19) 0.65748(11) 0.0286(11) Uani 1 1 d . . . . .
O11 O 0.2267(2) 0.2359(2) 0.55551(11) 0.0299(12) Uani 1 1 d . . . . .
O12 O 0.2359(2) 0.1253(2) 0.56446(13) 0.0369(13) Uani 1 1 d . . . . .
O13 O 0.2034(2) 0.1679(2) 0.60451(12) 0.0322(12) Uani 1 1 d . . . . .
O14 O 0.2922(2) 0.29849(19) 0.60164(12) 0.0276(11) Uani 1 1 d . . . . .
O15 O 0.2555(2) 0.3503(2) 0.63548(12) 0.0297(12) Uani 1 1 d . . . . .
O16 O 0.3105(2) 0.19897(19) 0.59139(11) 0.0273(11) Uani 1 1 d . . . . .
H16 H 0.315826 0.167488 0.604023 0.033 Uiso 1 1 calc R U . . .
O17 O 0.17597(19) 0.2768(2) 0.61562(11) 0.0271(11) Uani 1 1 d . . . . .
O18 O 0.2586(2) 0.23725(18) 0.65036(11) 0.0254(11) Uani 1 1 d . . . . .
O19 O 0.0982(2) 0.3175(2) 0.60964(13) 0.0368(13) Uani 1 1 d . . . . .
O20 O 0.3479(2) 0.2333(2) 0.65073(12) 0.0304(12) Uani 1 1 d . . . . .
O21 O 0.0536(2) 0.3174(2) 0.66898(12) 0.0331(12) Uani 1 1 d . . . . .
O22 O 0.0702(2) 0.4285(2) 0.67429(13) 0.0372(13) Uani 1 1 d . . . . .
O23 O 0.0937(2) 0.3854(2) 0.71807(13) 0.0379(13) Uani 1 1 d . . . . .
O24 O 0.15204(19) 0.25499(18) 0.68110(11) 0.0252(11) Uani 1 1 d . . . . .
O25 O 0.1675(2) 0.20390(19) 0.72200(12) 0.0306(12) Uani 1 1 d . . . . .
O26 O 0.1546(2) 0.3545(2) 0.66620(12) 0.0299(11) Uani 1 1 d . . . . .
H26 H 0.173547 0.385543 0.674383 0.036 Uiso 1 1 calc R U . . .
O27 O 0.0881(2) 0.2777(2) 0.73730(12) 0.0314(12) Uani 1 1 d . . . . .
O28 O 0.18638(19) 0.31776(19) 0.73154(11) 0.0266(11) Uani 1 1 d . . . . .
O29 O 0.0291(2) 0.2403(2) 0.76626(13) 0.0363(13) Uani 1 1 d . . . . .
O30 O 0.25019(19) 0.3216(2) 0.69768(11) 0.0279(11) Uani 1 1 d . . . . .
O31 O 0.0747(2) 0.2353(2) 0.82916(12) 0.0332(12) Uani 1 1 d . . . . .
O32 O 0.0896(2) 0.1250(2) 0.82428(14) 0.0401(14) Uani 1 1 d . . . . .
O33 O 0.1600(2) 0.1658(2) 0.84752(13) 0.0336(12) Uani 1 1 d . . . . .
O34 O 0.1521(2) 0.2986(2) 0.79813(11) 0.0290(11) Uani 1 1 d . . . . .
O35 O 0.2116(2) 0.3502(2) 0.82305(12) 0.0306(12) Uani 1 1 d . . . . .
O36 O 0.1363(2) 0.20011(19) 0.78491(11) 0.0291(11) Uani 1 1 d . . . . .
H36 H 0.158328 0.168865 0.782586 0.035 Uiso 1 1 calc R U . . .
O37 O 0.1830(2) 0.2738(2) 0.86593(12) 0.0298(11) Uani 1 1 d . . . . .
O38 O 0.23967(19) 0.23642(19) 0.82108(11) 0.0258(11) Uani 1 1 d . . . . .
O39 O 0.1813(2) 0.3097(2) 0.91258(12) 0.0316(12) Uani 1 1 d . . . . .
O40 O 0.2386(2) 0.23503(19) 0.76949(12) 0.0274(11) Uani 1 1 d . . . . .
O41 O 0.2892(2) 0.3153(2) 0.93978(11) 0.0321(12) Uani 1 1 d . . . . .
O42 O 0.2927(2) 0.4247(2) 0.93388(14) 0.0406(14) Uani 1 1 d . . . . .
O43 O 0.3674(2) 0.3867(2) 0.91867(13) 0.0342(12) Uani 1 1 d . . . . .
O44 O 0.3016(2) 0.25519(19) 0.88312(11) 0.0269(11) Uani 1 1 d . . . . .
O45 O 0.3727(2) 0.20540(19) 0.87663(12) 0.0300(12) Uani 1 1 d . . . . .
O46 O 0.2727(2) 0.35306(19) 0.88224(11) 0.0262(11) Uani 1 1 d . . . . .
H46 H 0.283457 0.384992 0.871843 0.031 Uiso 1 1 calc R U . . .
O47 O 0.4064(2) 0.28085(19) 0.92148(11) 0.0262(11) Uani 1 1 d . . . . .
O48 O 0.38592(19) 0.31873(19) 0.86462(11) 0.0248(11) Uani 1 1 d . . . . .
O49 O 0.4660(2) 0.2487(2) 0.95641(12) 0.0343(13) Uani 1 1 d . . . . .
O50 O 0.3190(2) 0.3212(2) 0.82742(11) 0.0289(11) Uani 1 1 d . . . . .
O51 O 0.5694(2) 0.2449(2) 0.93081(12) 0.0341(13) Uani 1 1 d . . . . .
O52 O 0.5613(2) 0.1339(2) 0.92390(14) 0.0416(14) Uani 1 1 d . . . . .
O53 O 0.5932(2) 0.1751(2) 0.88315(13) 0.0370(13) Uani 1 1 d . . . . .
O54 O 0.5042(2) 0.30493(18) 0.88373(11) 0.0266(11) Uani 1 1 d . . . . .
O55 O 0.5407(2) 0.3559(2) 0.84933(12) 0.0323(12) Uani 1 1 d . . . . .
O56 O 0.4868(2) 0.20541(19) 0.89553(12) 0.0287(11) Uani 1 1 d . . . . .
H56 H 0.481784 0.173362 0.883402 0.034 Uiso 1 1 calc R U . . .
O57 O 0.6202(2) 0.2828(2) 0.86997(12) 0.0332(12) Uani 1 1 d . . . . .
O58 O 0.5387(2) 0.24251(19) 0.83596(12) 0.0290(11) Uani 1 1 d . . . . .
O59 O 0.6974(2) 0.3253(2) 0.87678(13) 0.0383(13) Uani 1 1 d . . . . .
O60 O 0.4491(2) 0.2364(2) 0.83570(11) 0.0285(11) Uani 1 1 d . . . . .
O61 O 0.7426(2) 0.3198(2) 0.81736(13) 0.0356(13) Uani 1 1 d . . . . .
O62 O 0.7340(3) 0.4286(2) 0.80959(14) 0.0476(16) Uani 1 1 d . . . . .
O63 O 0.7074(2) 0.3849(2) 0.76688(13) 0.0401(14) Uani 1 1 d . . . . .
O64 O 0.6445(2) 0.25806(19) 0.80486(11) 0.0281(11) Uani 1 1 d . . . . .
O65 O 0.6315(2) 0.2062(2) 0.76445(12) 0.0313(12) Uani 1 1 d . . . . .
O66 O 0.6435(2) 0.3590(2) 0.81849(12) 0.0316(12) Uani 1 1 d . . . . .
H66 H 0.625103 0.389957 0.809772 0.038 Uiso 1 1 calc R U . . .
O67 O 0.7100(2) 0.2789(2) 0.74831(12) 0.0329(12) Uani 1 1 d . . . . .
O68 O 0.6117(2) 0.31868(19) 0.75342(11) 0.0269(11) Uani 1 1 d . . . . .
O69 O 0.7686(2) 0.2421(2) 0.71840(14) 0.0411(14) Uani 1 1 d . . . . .
O70 O 0.5474(2) 0.3245(2) 0.78755(12) 0.0306(12) Uani 1 1 d . . . . .
O71 O 0.7225(2) 0.2368(2) 0.65604(13) 0.0361(13) Uani 1 1 d . . . . .
O72 O 0.7088(2) 0.1257(2) 0.66152(14) 0.0428(14) Uani 1 1 d . . . . .
O73 O 0.6373(2) 0.1661(2) 0.63860(13) 0.0372(13) Uani 1 1 d . . . . .
O74 O 0.6444(2) 0.2987(2) 0.68709(11) 0.0290(11) Uani 1 1 d . . . . .
O75 O 0.5853(2) 0.34956(19) 0.66122(12) 0.0311(12) Uani 1 1 d . . . . .
O76 O 0.6624(2) 0.20080(19) 0.70073(11) 0.0286(11) Uani 1 1 d . . . . .
H76 H 0.640913 0.169230 0.703317 0.034 Uiso 1 1 calc R U . . .
O77 O 0.6131(2) 0.2724(2) 0.61914(11) 0.0284(11) Uani 1 1 d . . . . .
O78 O 0.55821(19) 0.23609(18) 0.66511(11) 0.0241(10) Uani 1 1 d . . . . .
O79 O 0.6130(2) 0.3043(2) 0.57111(12) 0.0341(12) Uani 1 1 d . . . . .
O80 O 0.5600(2) 0.23509(19) 0.71675(11) 0.0270(11) Uani 1 1 d . . . . .
N1 N 0.5824(3) 0.3648(3) 0.51633(18) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.6104(3) 0.4223(3) 0.5768(2) 0.0481(19) Uani 1 1 d . . . . .
N3 N 0.2438(3) 0.1747(3) 0.50422(16) 0.0415(18) Uani 1 1 d . . . . .
N4 N 0.3400(3) 0.1225(3) 0.53768(17) 0.0388(16) Uani 1 1 d . . . . .
N5 N 0.0073(3) 0.3811(3) 0.62309(17) 0.0398(17) Uani 1 1 d . . . . .
N6 N 0.1149(3) 0.4335(3) 0.61393(17) 0.0466(19) Uani 1 1 d . . . . .
N7 N -0.0162(3) 0.1752(3) 0.81098(17) 0.0403(17) Uani 1 1 d . . . . .
N8 N 0.0467(3) 0.1237(3) 0.75987(17) 0.0442(18) Uani 1 1 d . . . . .
N9 N 0.2084(3) 0.3729(3) 0.96542(16) 0.0413(17) Uani 1 1 d . . . . .
N10 N 0.1864(3) 0.4275(3) 0.90250(18) 0.0423(17) Uani 1 1 d . . . . .
N11 N 0.5536(3) 0.1850(3) 0.98307(16) 0.0406(17) Uani 1 1 d . . . . .
N12 N 0.4576(3) 0.1313(3) 0.95095(17) 0.0414(17) Uani 1 1 d . . . . .
N13 N 0.7900(3) 0.3819(3) 0.86402(17) 0.0455(19) Uani 1 1 d . . . . .
N14 N 0.6818(3) 0.4416(3) 0.86777(18) 0.049(2) Uani 1 1 d . . . . .
N15 N 0.8138(3) 0.1785(3) 0.67289(17) 0.0430(18) Uani 1 1 d . . . . .
N16 N 0.7559(4) 0.1260(3) 0.72525(18) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.5218(3) 0.2691(3) 0.52913(18) 0.0360(19) Uani 1 1 d . . . . .
C2 C 0.5012(4) 0.2205(4) 0.5321(2) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.473588 0.215392 0.546078 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5190(4) 0.1792(4) 0.5158(2) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.505426 0.146193 0.519127 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5565(4) 0.1875(5) 0.4948(2) 0.054(3) Uani 1 1 d . . . . .
C5 C 0.5772(4) 0.2340(4) 0.4890(2) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.602262 0.238256 0.473476 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5606(3) 0.2760(3) 0.50660(18) 0.0373(19) Uani 1 1 d . . . . .
C7 C 0.5821(4) 0.3264(4) 0.4993(2) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.597085 0.330061 0.479701 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5977(5) 0.4128(4) 0.5019(3) 0.061(3) Uani 1 1 d . . . . .
H8A H 0.565170 0.433834 0.497712 0.073 Uiso 1 1 calc R U . . .
H8B H 0.613347 0.405566 0.481824 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6384(5) 0.4420(4) 0.5225(3) 0.073(4) Uani 1 1 d . . . . .
H9A H 0.651085 0.471333 0.510712 0.088 Uiso 1 1 calc R U . . .
H9B H 0.669813 0.419879 0.527450 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6170(5) 0.4616(4) 0.5533(3) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.642253 0.487533 0.562085 0.079 Uiso 1 1 calc R U . . .
H10B H 0.581830 0.478267 0.548700 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5882(5) 0.4483(4) 0.6036(3) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.552853 0.462591 0.597452 0.095 Uiso 1 1 calc R U . . .
H11B H 0.612658 0.475473 0.610793 0.095 Uiso 1 1 calc R U . . .
H11C H 0.584449 0.423860 0.620433 0.095 Uiso 1 1 calc R U . . .
C12 C 0.6638(5) 0.4024(5) 0.5867(3) 0.077(4) Uani 1 1 d . . . . .
H12A H 0.660781 0.380804 0.604883 0.116 Uiso 1 1 calc R U . . .
H12B H 0.688211 0.430648 0.591904 0.116 Uiso 1 1 calc R U . . .
H12C H 0.677931 0.382594 0.569825 0.116 Uiso 1 1 calc R U . . .
C13 C 0.4510(4) 0.4162(3) 0.5536(2) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.4177(5) 0.4611(5) 0.5419(4) 0.085(4) Uani 1 1 d . . . . .
H14A H 0.380430 0.450322 0.537226 0.127 Uiso 1 1 calc R U . . .
H14B H 0.432635 0.474310 0.523018 0.127 Uiso 1 1 calc R U . . .
H14C H 0.418672 0.487567 0.557737 0.127 Uiso 1 1 calc R U . . .
C15 C 0.4738(3) 0.2080(3) 0.60834(15) 0.0284(17) Uani 1 1 d . . . . .
C16 C 0.5111(3) 0.1627(3) 0.61084(19) 0.0317(17) Uani 1 1 d . . . . .
H16A H 0.490035 0.132105 0.614367 0.047 Uiso 1 1 calc R U . . .
H16B H 0.537716 0.167614 0.628188 0.047 Uiso 1 1 calc R U . . .
H16C H 0.529577 0.159059 0.591587 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3644(3) 0.2711(3) 0.53762(17) 0.0285(16) Uani 1 1 d . . . . .
C18 C 0.3778(4) 0.3096(4) 0.5136(2) 0.054(3) Uani 1 1 d . . . . .
H18A H 0.365992 0.343179 0.519980 0.080 Uiso 1 1 calc R U . . .
H18B H 0.359330 0.300717 0.493654 0.080 Uiso 1 1 calc R U . . .
H18C H 0.416787 0.309979 0.511373 0.080 Uiso 1 1 calc R U . . .
C19 C 0.4295(3) 0.3226(3) 0.64852(18) 0.0302(17) Uani 1 1 d . . . . .
C20 C 0.3900(3) 0.3391(3) 0.67228(19) 0.0374(19) Uani 1 1 d . . . . .
H20A H 0.392731 0.375736 0.675444 0.056 Uiso 1 1 calc R U . . .
H20B H 0.398588 0.321646 0.691942 0.056 Uiso 1 1 calc R U . . .
H20C H 0.353225 0.330443 0.664678 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2180(3) 0.2733(3) 0.53518(19) 0.0337(18) Uani 1 1 d . . . . .
C22 C 0.2079(3) 0.3223(4) 0.54481(18) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.206654 0.329106 0.566317 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1998(4) 0.3611(4) 0.5239(2) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.194417 0.394639 0.531053 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1996(4) 0.3515(4) 0.4930(2) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.2057(4) 0.3038(4) 0.48207(18) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.202952 0.297674 0.460404 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2164(3) 0.2632(3) 0.50308(17) 0.0362(19) Uani 1 1 d . . . . .
C27 C 0.2209(4) 0.2126(4) 0.4907(2) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.205271 0.207059 0.470436 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2373(4) 0.1250(4) 0.4891(2) 0.051(3) Uani 1 1 d . . . . .
H28A H 0.220866 0.129711 0.467853 0.062 Uiso 1 1 calc R U . . .
H28B H 0.212506 0.103974 0.500723 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2913(5) 0.0972(4) 0.4873(2) 0.060(3) Uani 1 1 d . . . . .
H29A H 0.285593 0.066590 0.474363 0.071 Uiso 1 1 calc R U . . .
H29B H 0.316718 0.119467 0.476986 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3167(4) 0.0816(3) 0.5184(2) 0.045(2) Uani 1 1 d . . . . .
H30A H 0.288960 0.064374 0.530132 0.054 Uiso 1 1 calc R U . . .
H30B H 0.345317 0.056599 0.514979 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3606(4) 0.1003(4) 0.5674(2) 0.055(3) Uani 1 1 d . . . . .
H31A H 0.376801 0.126875 0.580654 0.082 Uiso 1 1 calc R U . . .
H31B H 0.387784 0.074586 0.563460 0.082 Uiso 1 1 calc R U . . .
H31C H 0.330804 0.084522 0.577692 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3872(4) 0.1429(4) 0.5232(3) 0.072(4) Uani 1 1 d . . . . .
H32A H 0.375486 0.161964 0.504586 0.108 Uiso 1 1 calc R U . . .
H32B H 0.410564 0.114938 0.517525 0.108 Uiso 1 1 calc R U . . .
H32C H 0.407104 0.165331 0.537831 0.108 Uiso 1 1 calc R U . . .
C33 C 0.2071(3) 0.1295(3) 0.58734(19) 0.0367(19) Uani 1 1 d . . . . .
C34 C 0.1751(5) 0.0834(4) 0.5953(3) 0.071(4) Uani 1 1 d . . . . .
H34A H 0.167345 0.084604 0.617226 0.106 Uiso 1 1 calc R U . . .
H34B H 0.195885 0.052889 0.591277 0.106 Uiso 1 1 calc R U . . .
H34C H 0.141200 0.082883 0.582541 0.106 Uiso 1 1 calc R U . . .
C35 C 0.2849(3) 0.3415(3) 0.61351(17) 0.0288(16) Uani 1 1 d . . . . .
C36 C 0.3116(3) 0.3863(3) 0.5990(2) 0.0377(19) Uani 1 1 d . . . . .
H36A H 0.307115 0.416440 0.611835 0.057 Uiso 1 1 calc R U . . .
H36B H 0.294880 0.392287 0.578229 0.057 Uiso 1 1 calc R U . . .
H36C H 0.350032 0.379362 0.597533 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1277(3) 0.2807(3) 0.60480(16) 0.0277(16) Uani 1 1 d . . . . .
C38 C 0.1044(3) 0.2385(4) 0.5848(2) 0.043(2) Uani 1 1 d . . . . .
H38A H 0.129599 0.229793 0.569062 0.064 Uiso 1 1 calc R U . . .
H38B H 0.070133 0.249522 0.574637 0.064 Uiso 1 1 calc R U . . .
H38C H 0.098330 0.208823 0.597698 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3046(3) 0.2305(3) 0.66396(16) 0.0275(16) Uani 1 1 d . . . . .
C40 C 0.3085(3) 0.2162(4) 0.69794(18) 0.039(2) Uani 1 1 d . . . . .
H40A H 0.272456 0.216104 0.705872 0.058 Uiso 1 1 calc R U . . .
H40B H 0.331152 0.240945 0.709529 0.058 Uiso 1 1 calc R U . . .
H40C H 0.324549 0.182491 0.700396 0.058 Uiso 1 1 calc R U . . .
C41 C 0.0247(3) 0.2817(3) 0.65486(19) 0.0355(19) Uani 1 1 d . . . . .
C42 C 0.0273(3) 0.2308(3) 0.6663(2) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.049415 0.223111 0.684330 0.049 Uiso 1 1 calc R U . . .
C43 C -0.0016(4) 0.1933(4) 0.6516(2) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.001338 0.159530 0.659029 0.058 Uiso 1 1 calc R U . . .
C44 C -0.0355(4) 0.2044(4) 0.6257(3) 0.051(3) Uani 1 1 d . . . . .
C45 C -0.0396(3) 0.2520(4) 0.6144(2) 0.046(2) Uani 1 1 d . . . . .
H45 H -0.061841 0.258604 0.596242 0.056 Uiso 1 1 calc R U . . .
C46 C -0.0115(4) 0.2913(4) 0.6293(2) 0.045(2) Uani 1 1 d . . . . .
C47 C -0.0230(4) 0.3429(4) 0.6183(2) 0.050(2) Uani 1 1 d . . . . .
H47 H -0.056006 0.348200 0.606566 0.060 Uiso 1 1 calc R U . . .
C48 C -0.0139(4) 0.4305(4) 0.6141(2) 0.052(2) Uani 1 1 d . . . . .
H48A H -0.018773 0.450712 0.632958 0.062 Uiso 1 1 calc R U . . .
H48B H -0.049694 0.426067 0.603179 0.062 Uiso 1 1 calc R U . . .
C49 C 0.0226(5) 0.4596(4) 0.5931(2) 0.063(3) Uani 1 1 d . . . . .
H49A H 0.029392 0.438285 0.574866 0.076 Uiso 1 1 calc R U . . .
H49B H 0.003472 0.490392 0.585413 0.076 Uiso 1 1 calc R U . . .
C50 C 0.0753(4) 0.4747(3) 0.6085(2) 0.047(2) Uani 1 1 d . . . . .
H50A H 0.091540 0.500950 0.595615 0.057 Uiso 1 1 calc R U . . .
H50B H 0.068443 0.490392 0.628647 0.057 Uiso 1 1 calc R U . . .
C51 C 0.1628(4) 0.4551(4) 0.6299(2) 0.052(2) Uani 1 1 d . . . . .
H51A H 0.154156 0.465898 0.650711 0.077 Uiso 1 1 calc R U . . .
H51B H 0.174937 0.484277 0.618251 0.077 Uiso 1 1 calc R U . . .
H51C H 0.191348 0.429524 0.631509 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1320(6) 0.4130(5) 0.5844(3) 0.080(4) Uani 1 1 d . . . . .
H52A H 0.163918 0.391674 0.588300 0.119 Uiso 1 1 calc R U . . .
H52B H 0.140610 0.440928 0.570643 0.119 Uiso 1 1 calc R U . . .
H52C H 0.102781 0.392642 0.574546 0.119 Uiso 1 1 calc R U . . .
C53 C 0.0772(4) 0.4243(3) 0.7037(2) 0.040(2) Uani 1 1 d . . . . .
C54 C 0.0671(5) 0.4706(4) 0.7227(2) 0.061(3) Uani 1 1 d . . . . .
H54A H 0.051894 0.460516 0.742145 0.092 Uiso 1 1 calc R U . . .
H54B H 0.041622 0.492880 0.711088 0.092 Uiso 1 1 calc R U . . .
H54C H 0.101054 0.488621 0.727169 0.092 Uiso 1 1 calc R U . . .
C55 C 0.1608(3) 0.2122(3) 0.69329(17) 0.0293(16) Uani 1 1 d . . . . .
C56 C 0.1624(4) 0.1661(3) 0.67239(18) 0.0347(18) Uani 1 1 d . . . . .
H56A H 0.126018 0.158939 0.663464 0.052 Uiso 1 1 calc R U . . .
H56B H 0.175630 0.136847 0.684524 0.052 Uiso 1 1 calc R U . . .
H56C H 0.186406 0.172670 0.655712 0.052 Uiso 1 1 calc R U . . .
C57 C 0.0403(3) 0.2735(3) 0.74805(18) 0.0319(18) Uani 1 1 d . . . . .
C58 C -0.0014(4) 0.3093(4) 0.7367(2) 0.052(3) Uani 1 1 d . . . . .
H58A H -0.005573 0.307525 0.714077 0.078 Uiso 1 1 calc R U . . .
H58B H 0.009160 0.343729 0.743004 0.078 Uiso 1 1 calc R U . . .
H58C H -0.035627 0.300688 0.745508 0.078 Uiso 1 1 calc R U . . .
C59 C 0.2354(3) 0.3250(3) 0.72491(16) 0.0279(16) Uani 1 1 d . . . . .
C60 C 0.2759(3) 0.3418(4) 0.74953(19) 0.041(2) Uani 1 1 d . . . . .
H60A H 0.311096 0.327424 0.745597 0.061 Uiso 1 1 calc R U . . .
H60B H 0.264883 0.330307 0.769742 0.061 Uiso 1 1 calc R U . . .
H60C H 0.278190 0.378857 0.749442 0.061 Uiso 1 1 calc R U . . .
C61 C 0.0401(4) 0.2708(4) 0.8338(2) 0.043(2) Uani 1 1 d . . . . .
C62 C 0.0568(4) 0.3192(4) 0.8441(2) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.094209 0.325637 0.847557 0.063 Uiso 1 1 calc R U . . .
C63 C 0.0213(5) 0.3572(5) 0.8492(3) 0.069(3) Uani 1 1 d . . . . .
H63 H 0.033623 0.389832 0.855659 0.083 Uiso 1 1 calc R U . . .
C64 C -0.0339(4) 0.3468(4) 0.8448(3) 0.066(3) Uani 1 1 d . . . . .
C65 C -0.0535(4) 0.3013(5) 0.8349(3) 0.068(3) Uani 1 1 d . . . . .
H65 H -0.091147 0.295582 0.832244 0.081 Uiso 1 1 calc R U . . .
C66 C -0.0167(3) 0.2633(4) 0.8289(2) 0.045(2) Uani 1 1 d . . . . .
C67 C -0.0391(4) 0.2139(4) 0.8217(2) 0.053(3) Uani 1 1 d . . . . .
H67 H -0.076048 0.209735 0.825569 0.064 Uiso 1 1 calc R U . . .
C68 C -0.0448(4) 0.1272(4) 0.8098(3) 0.055(3) Uani 1 1 d . . . . .
H68A H -0.082436 0.132712 0.815313 0.065 Uiso 1 1 calc R U . . .
H68B H -0.027546 0.103733 0.825169 0.065 Uiso 1 1 calc R U . . .
C69 C -0.0450(4) 0.1031(4) 0.7775(3) 0.054(3) Uani 1 1 d . . . . .
H69A H -0.070957 0.074699 0.776591 0.065 Uiso 1 1 calc R U . . .
H69B H -0.057953 0.128552 0.762008 0.065 Uiso 1 1 calc R U . . .
C70 C 0.0089(4) 0.0837(4) 0.7687(2) 0.047(2) Uani 1 1 d . . . . .
H70A H 0.025732 0.064501 0.786428 0.057 Uiso 1 1 calc R U . . .
H70B H 0.003183 0.059852 0.751178 0.057 Uiso 1 1 calc R U . . .
C71 C 0.0979(4) 0.0991(3) 0.7544(2) 0.049(2) Uani 1 1 d . . . . .
H71A H 0.121850 0.123345 0.744953 0.073 Uiso 1 1 calc R U . . .
H71B H 0.091487 0.070229 0.740446 0.073 Uiso 1 1 calc R U . . .
H71C H 0.114776 0.087233 0.774131 0.073 Uiso 1 1 calc R U . . .
C72 C 0.0275(5) 0.1461(4) 0.7301(2) 0.061(3) Uani 1 1 d . . . . .
H72A H -0.007709 0.161845 0.732244 0.091 Uiso 1 1 calc R U . . .
H72B H 0.024342 0.119575 0.714277 0.091 Uiso 1 1 calc R U . . .
H72C H 0.053247 0.171789 0.723980 0.091 Uiso 1 1 calc R U . . .
C73 C 0.1299(4) 0.1285(3) 0.8424(2) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.1458(5) 0.0805(4) 0.8609(3) 0.073(4) Uani 1 1 d . . . . .
H74A H 0.184882 0.080207 0.865500 0.110 Uiso 1 1 calc R U . . .
H74B H 0.135234 0.050481 0.848761 0.110 Uiso 1 1 calc R U . . .
H74C H 0.127503 0.080333 0.880377 0.110 Uiso 1 1 calc R U . . .
C75 C 0.1725(3) 0.3424(3) 0.80458(16) 0.0258(16) Uani 1 1 d . . . . .
C76 C 0.1459(4) 0.3884(3) 0.7886(2) 0.041(2) Uani 1 1 d . . . . .
H76A H 0.147379 0.384965 0.766158 0.062 Uiso 1 1 calc R U . . .
H76B H 0.164942 0.419199 0.795559 0.062 Uiso 1 1 calc R U . . .
H76C H 0.108209 0.390489 0.794002 0.062 Uiso 1 1 calc R U . . .
C77 C 0.1666(3) 0.2776(3) 0.89357(17) 0.0271(16) Uani 1 1 d . . . . .
C78 C 0.1266(5) 0.2380(4) 0.9031(2) 0.057(3) Uani 1 1 d . . . . .
H78A H 0.141422 0.220161 0.921599 0.086 Uiso 1 1 calc R U . . .
H78B H 0.119854 0.213749 0.886225 0.086 Uiso 1 1 calc R U . . .
H78C H 0.092807 0.254574 0.907788 0.086 Uiso 1 1 calc R U . . .
C79 C 0.2629(3) 0.2300(3) 0.79565(19) 0.0314(17) Uani 1 1 d . . . . .
C80 C 0.3207(3) 0.2137(4) 0.7969(2) 0.040(2) Uani 1 1 d . . . . .
H80A H 0.339309 0.226580 0.815863 0.061 Uiso 1 1 calc R U . . .
H80B H 0.338029 0.227190 0.778835 0.061 Uiso 1 1 calc R U . . .
H80C H 0.322656 0.176641 0.796677 0.061 Uiso 1 1 calc R U . . .
C81 C 0.2730(4) 0.2776(3) 0.95659(17) 0.0349(19) Uani 1 1 d . . . . .
C82 C 0.2938(3) 0.2288(3) 0.95492(19) 0.040(2) Uani 1 1 d . . . . .
H82 H 0.321303 0.222732 0.941045 0.047 Uiso 1 1 calc R U . . .
C83 C 0.2769(4) 0.1892(4) 0.9721(2) 0.048(2) Uani 1 1 d . . . . .
H83 H 0.292144 0.156442 0.970162 0.058 Uiso 1 1 calc R U . . .
C84 C 0.2372(4) 0.1977(4) 0.9923(2) 0.048(2) Uani 1 1 d . . . . .
C85 C 0.2151(4) 0.2442(4) 0.99630(19) 0.040(2) Uani 1 1 d . . . . .
H85 H 0.188985 0.249042 1.011161 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2316(3) 0.2853(3) 0.97809(18) 0.0359(19) Uani 1 1 d . . . . .
C87 C 0.2074(4) 0.3337(4) 0.9826(2) 0.044(2) Uani 1 1 d . . . . .
H87 H 0.188025 0.337102 1.000717 0.053 Uiso 1 1 calc R U . . .
C88 C 0.1848(4) 0.4201(4) 0.9768(3) 0.059(3) Uani 1 1 d . . . . .
H88A H 0.213915 0.444729 0.981851 0.071 Uiso 1 1 calc R U . . .
H88B H 0.166613 0.412783 0.996072 0.071 Uiso 1 1 calc R U . . .
C89 C 0.1450(4) 0.4430(4) 0.9536(3) 0.057(3) Uani 1 1 d . . . . .
H89A H 0.124803 0.469897 0.963785 0.069 Uiso 1 1 calc R U . . .
H89B H 0.118856 0.416667 0.946340 0.069 Uiso 1 1 calc R U . . .
C90 C 0.1714(4) 0.4660(4) 0.9249(3) 0.056(3) Uani 1 1 d . . . . .
H90A H 0.145861 0.490126 0.914470 0.067 Uiso 1 1 calc R U . . .
H90B H 0.203961 0.485173 0.932124 0.067 Uiso 1 1 calc R U . . .
C91 C 0.2136(4) 0.4552(3) 0.8778(2) 0.049(2) Uani 1 1 d . . . . .
H91A H 0.247823 0.469049 0.886300 0.074 Uiso 1 1 calc R U . . .
H91B H 0.190357 0.482808 0.869869 0.074 Uiso 1 1 calc R U . . .
H91C H 0.220363 0.431813 0.860814 0.074 Uiso 1 1 calc R U . . .
C92 C 0.1371(4) 0.4068(4) 0.8866(3) 0.055(3) Uani 1 1 d . . . . .
H92A H 0.146925 0.384681 0.869621 0.082 Uiso 1 1 calc R U . . .
H92B H 0.114742 0.434700 0.878204 0.082 Uiso 1 1 calc R U . . .
H92C H 0.116981 0.387358 0.901316 0.082 Uiso 1 1 calc R U . . .
C93 C 0.3427(4) 0.4216(3) 0.9311(2) 0.040(2) Uani 1 1 d . . . . .
C94 C 0.3770(5) 0.4644(4) 0.9435(3) 0.067(3) Uani 1 1 d . . . . .
H94A H 0.410786 0.450946 0.952993 0.101 Uiso 1 1 calc R U . . .
H94B H 0.357783 0.482855 0.959106 0.101 Uiso 1 1 calc R U . . .
H94C H 0.384813 0.487305 0.926556 0.101 Uiso 1 1 calc R U . . .
C95 C 0.3238(3) 0.2120(3) 0.87862(16) 0.0268(16) Uani 1 1 d . . . . .
C96 C 0.2869(3) 0.1664(3) 0.87700(19) 0.0334(18) Uani 1 1 d . . . . .
H96A H 0.252401 0.175303 0.885414 0.050 Uiso 1 1 calc R U . . .
H96B H 0.303578 0.138645 0.889144 0.050 Uiso 1 1 calc R U . . .
H96C H 0.280726 0.155705 0.855383 0.050 Uiso 1 1 calc R U . . .
C97 C 0.4314(3) 0.2792(3) 0.94831(18) 0.0316(17) Uani 1 1 d . . . . .
C98 C 0.4160(4) 0.3176(4) 0.9726(2) 0.043(2) Uani 1 1 d . . . . .
H98A H 0.431471 0.350637 0.967917 0.065 Uiso 1 1 calc R U . . .
H98B H 0.429824 0.306380 0.993096 0.065 Uiso 1 1 calc R U . . .
H98C H 0.376653 0.320461 0.972240 0.065 Uiso 1 1 calc R U . . .
C99 C 0.3669(3) 0.3249(3) 0.83630(17) 0.0293(17) Uani 1 1 d . . . . .
C100 C 0.4061(3) 0.3404(3) 0.81293(19) 0.0372(19) Uani 1 1 d . . . . .
H10C H 0.401902 0.376613 0.808422 0.056 Uiso 1 1 calc R U . . .
H10D H 0.399183 0.320947 0.793838 0.056 Uiso 1 1 calc R U . . .
H10E H 0.442955 0.333883 0.821302 0.056 Uiso 1 1 calc R U . . .
C101 C 0.5785(3) 0.2832(3) 0.95053(18) 0.0337(18) Uani 1 1 d . . . . .
C102 C 0.5883(3) 0.3322(4) 0.94019(19) 0.040(2) Uani 1 1 d . . . . .
H102 H 0.589613 0.338137 0.918591 0.048 Uiso 1 1 calc R U . . .
C103 C 0.5960(4) 0.3727(4) 0.9605(2) 0.046(2) Uani 1 1 d . . . . .
H103 H 0.600625 0.406038 0.952876 0.055 Uiso 1 1 calc R U . . .
C104 C 0.5969(5) 0.3635(4) 0.9919(2) 0.055(3) Uani 1 1 d . . . . .
C105 C 0.5896(4) 0.3162(4) 1.00361(19) 0.047(2) Uani 1 1 d . . . . .
H105 H 0.591022 0.311053 1.025378 0.056 Uiso 1 1 calc R U . . .
C106 C 0.5798(3) 0.2744(4) 0.9829(2) 0.041(2) Uani 1 1 d . . . . .
C107 C 0.5756(4) 0.2241(4) 0.9961(2) 0.046(2) Uani 1 1 d . . . . .
H107 H 0.590660 0.219734 1.016619 0.055 Uiso 1 1 calc R U . . .
C108 C 0.5599(4) 0.1362(4) 0.9989(2) 0.055(3) Uani 1 1 d . . . . .
H10F H 0.575359 0.141963 1.020270 0.066 Uiso 1 1 calc R U . . .
H10G H 0.585710 0.115111 0.988015 0.066 Uiso 1 1 calc R U . . .
C109 C 0.5075(5) 0.1078(5) 1.0004(3) 0.064(3) Uani 1 1 d . . . . .
H10H H 0.514006 0.077481 1.013545 0.077 Uiso 1 1 calc R U . . .
H10I H 0.481702 0.129625 1.010723 0.077 Uiso 1 1 calc R U . . .
C110 C 0.4818(4) 0.0911(4) 0.9697(2) 0.052(2) Uani 1 1 d . . . . .
H11D H 0.509465 0.074166 0.957832 0.062 Uiso 1 1 calc R U . . .
H11E H 0.453721 0.065672 0.973594 0.062 Uiso 1 1 calc R U . . .
C111 C 0.4369(4) 0.1081(4) 0.9206(3) 0.058(3) Uani 1 1 d . . . . .
H11F H 0.416155 0.133360 0.908421 0.087 Uiso 1 1 calc R U . . .
H11G H 0.413717 0.079140 0.924762 0.087 Uiso 1 1 calc R U . . .
H11H H 0.467359 0.096633 0.909099 0.087 Uiso 1 1 calc R U . . .
C112 C 0.4114(4) 0.1535(4) 0.9657(3) 0.069(3) Uani 1 1 d . . . . .
H11I H 0.423889 0.170037 0.985066 0.103 Uiso 1 1 calc R U . . .
H11J H 0.385610 0.126822 0.970019 0.103 Uiso 1 1 calc R U . . .
H11K H 0.393956 0.178585 0.951705 0.103 Uiso 1 1 calc R U . . .
C113 C 0.5902(3) 0.1376(3) 0.9007(2) 0.0383(19) Uani 1 1 d . . . . .
C114 C 0.6227(6) 0.0912(4) 0.8933(3) 0.075(4) Uani 1 1 d . . . . .
H11L H 0.637042 0.095149 0.872855 0.112 Uiso 1 1 calc R U . . .
H11M H 0.599608 0.061223 0.893425 0.112 Uiso 1 1 calc R U . . .
H11N H 0.652600 0.087333 0.908965 0.112 Uiso 1 1 calc R U . . .
C115 C 0.5116(3) 0.3476(3) 0.87131(16) 0.0293(17) Uani 1 1 d . . . . .
C116 C 0.4833(3) 0.3931(3) 0.88499(19) 0.0346(18) Uani 1 1 d . . . . .
H11O H 0.502857 0.403625 0.904242 0.052 Uiso 1 1 calc R U . . .
H11P H 0.446348 0.383745 0.889333 0.052 Uiso 1 1 calc R U . . .
H11Q H 0.482421 0.421169 0.870139 0.052 Uiso 1 1 calc R U . . .
C117 C 0.6687(3) 0.2889(3) 0.88184(16) 0.0285(17) Uani 1 1 d . . . . .
C118 C 0.6918(4) 0.2461(4) 0.9019(2) 0.048(2) Uani 1 1 d . . . . .
H11R H 0.664986 0.235025 0.916177 0.072 Uiso 1 1 calc R U . . .
H11S H 0.724153 0.257923 0.913823 0.072 Uiso 1 1 calc R U . . .
H11T H 0.701253 0.217663 0.888733 0.072 Uiso 1 1 calc R U . . .
C119 C 0.4928(3) 0.2348(3) 0.82237(17) 0.0305(17) Uani 1 1 d . . . . .
C120 C 0.4898(4) 0.2200(4) 0.7891(2) 0.047(2) Uani 1 1 d . . . . .
H12D H 0.523748 0.228494 0.780001 0.070 Uiso 1 1 calc R U . . .
H12E H 0.460136 0.238148 0.778112 0.070 Uiso 1 1 calc R U . . .
H12F H 0.483486 0.183428 0.787375 0.070 Uiso 1 1 calc R U . . .
C121 C 0.7710(3) 0.2836(4) 0.8309(2) 0.0383(19) Uani 1 1 d . . . . .
C122 C 0.7687(3) 0.2327(3) 0.8197(2) 0.040(2) Uani 1 1 d . . . . .
H122 H 0.746332 0.225529 0.801646 0.048 Uiso 1 1 calc R U . . .
C123 C 0.7972(4) 0.1940(4) 0.8337(3) 0.058(3) Uani 1 1 d . . . . .
H123 H 0.794282 0.160517 0.825792 0.070 Uiso 1 1 calc R U . . .
C124 C 0.8304(4) 0.2048(5) 0.8597(2) 0.057(3) Uani 1 1 d . . . . .
C125 C 0.8348(4) 0.2518(4) 0.8717(2) 0.053(3) Uani 1 1 d . . . . .
H125 H 0.857375 0.257878 0.889849 0.064 Uiso 1 1 calc R U . . .
C126 C 0.8057(4) 0.2917(4) 0.8573(2) 0.043(2) Uani 1 1 d . . . . .
C127 C 0.8171(4) 0.3413(4) 0.8691(2) 0.051(2) Uani 1 1 d . . . . .
H127 H 0.848846 0.344529 0.882271 0.061 Uiso 1 1 calc R U . . .
C128 C 0.8116(4) 0.4308(4) 0.8757(2) 0.053(3) Uani 1 1 d . . . . .
H12G H 0.819496 0.452684 0.857975 0.064 Uiso 1 1 calc R U . . .
H12H H 0.845668 0.424882 0.888138 0.064 Uiso 1 1 calc R U . . .
C129 C 0.7726(5) 0.4570(4) 0.8951(3) 0.064(3) Uani 1 1 d . . . . .
H12I H 0.791782 0.484461 0.906771 0.077 Uiso 1 1 calc R U . . .
H12J H 0.759905 0.432538 0.910429 0.077 Uiso 1 1 calc R U . . .
C130 C 0.7244(4) 0.4792(4) 0.8774(2) 0.051(3) Uani 1 1 d . . . . .
H13A H 0.708322 0.505397 0.890347 0.062 Uiso 1 1 calc R U . . .
H13B H 0.736591 0.496128 0.858620 0.062 Uiso 1 1 calc R U . . .
C131 C 0.6412(4) 0.4681(4) 0.8476(2) 0.055(3) Uani 1 1 d . . . . .
H13C H 0.654857 0.472587 0.826952 0.083 Uiso 1 1 calc R U . . .
H13D H 0.633698 0.501353 0.856434 0.083 Uiso 1 1 calc R U . . .
H13E H 0.607935 0.448161 0.845853 0.083 Uiso 1 1 calc R U . . .
C132 C 0.6542(5) 0.4243(5) 0.8950(3) 0.072(3) Uani 1 1 d . . . . .
H13F H 0.623685 0.402672 0.888227 0.107 Uiso 1 1 calc R U . . .
H13G H 0.640991 0.453703 0.906085 0.107 Uiso 1 1 calc R U . . .
H13H H 0.679351 0.405087 0.908698 0.107 Uiso 1 1 calc R U . . .
C133 C 0.7304(4) 0.4211(3) 0.7811(2) 0.045(2) Uani 1 1 d . . . . .
C134 C 0.7561(5) 0.4584(4) 0.7597(3) 0.073(4) Uani 1 1 d . . . . .
H13I H 0.733076 0.488356 0.756972 0.110 Uiso 1 1 calc R U . . .
H13J H 0.760385 0.442445 0.739563 0.110 Uiso 1 1 calc R U . . .
H13K H 0.791511 0.468568 0.768812 0.110 Uiso 1 1 calc R U . . .
C135 C 0.6360(3) 0.2152(3) 0.79289(17) 0.0279(16) Uani 1 1 d . . . . .
C136 C 0.6340(4) 0.1702(3) 0.81421(18) 0.0354(18) Uani 1 1 d . . . . .
H13L H 0.623592 0.139987 0.802138 0.053 Uiso 1 1 calc R U . . .
H13M H 0.607546 0.176401 0.829679 0.053 Uiso 1 1 calc R U . . .
H13N H 0.669585 0.164918 0.824667 0.053 Uiso 1 1 calc R U . . .
C137 C 0.7568(3) 0.2747(3) 0.73758(18) 0.0331(18) Uani 1 1 d . . . . .
C138 C 0.8003(4) 0.3100(4) 0.7495(2) 0.052(2) Uani 1 1 d . . . . .
H13O H 0.799488 0.340724 0.736842 0.079 Uiso 1 1 calc R U . . .
H13P H 0.835347 0.293385 0.748486 0.079 Uiso 1 1 calc R U . . .
H13Q H 0.794426 0.318882 0.771051 0.079 Uiso 1 1 calc R U . . .
C139 C 0.5633(3) 0.3268(3) 0.76047(17) 0.0275(16) Uani 1 1 d . . . . .
C140 C 0.5225(4) 0.3403(4) 0.73494(18) 0.042(2) Uani 1 1 d . . . . .
H14D H 0.519868 0.377237 0.733193 0.063 Uiso 1 1 calc R U . . .
H14E H 0.487368 0.326397 0.739571 0.063 Uiso 1 1 calc R U . . .
H14F H 0.533582 0.326198 0.715367 0.063 Uiso 1 1 calc R U . . .
C141 C 0.7558(4) 0.2737(4) 0.6522(2) 0.044(2) Uani 1 1 d . . . . .
C142 C 0.7385(4) 0.3231(3) 0.6422(2) 0.046(2) Uani 1 1 d . . . . .
H142 H 0.701134 0.329006 0.637947 0.055 Uiso 1 1 calc R U . . .
C143 C 0.7736(4) 0.3618(4) 0.6387(3) 0.056(3) Uani 1 1 d . . . . .
H143 H 0.761141 0.394466 0.632486 0.067 Uiso 1 1 calc R U . . .
C144 C 0.8291(5) 0.3523(5) 0.6445(3) 0.064(3) Uani 1 1 d . . . . .
C145 C 0.8474(4) 0.3081(5) 0.6524(3) 0.061(3) Uani 1 1 d . . . . .
H145 H 0.885181 0.303210 0.655559 0.073 Uiso 1 1 calc R U . . .
C146 C 0.8130(4) 0.2674(4) 0.6563(2) 0.044(2) Uani 1 1 d . . . . .
C147 C 0.8369(4) 0.2179(4) 0.6634(2) 0.052(2) Uani 1 1 d . . . . .
H147 H 0.874337 0.214846 0.660477 0.063 Uiso 1 1 calc R U . . .
C148 C 0.8425(4) 0.1297(4) 0.6723(3) 0.062(3) Uani 1 1 d . . . . .
H14G H 0.879632 0.135508 0.665950 0.075 Uiso 1 1 calc R U . . .
H14H H 0.824087 0.107216 0.656680 0.075 Uiso 1 1 calc R U . . .
C149 C 0.8449(5) 0.1038(5) 0.7035(3) 0.081(4) Uani 1 1 d . . . . .
H14I H 0.869341 0.074334 0.702626 0.097 Uiso 1 1 calc R U . . .
H14J H 0.861205 0.127610 0.719045 0.097 Uiso 1 1 calc R U . . .
C150 C 0.7932(4) 0.0860(4) 0.7146(3) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.801030 0.062233 0.731954 0.064 Uiso 1 1 calc R U . . .
H15B H 0.774121 0.066742 0.697666 0.064 Uiso 1 1 calc R U . . .
C151 C 0.7066(5) 0.1018(4) 0.7324(3) 0.066(3) Uani 1 1 d . . . . .
H15C H 0.683968 0.125887 0.742980 0.099 Uiso 1 1 calc R U . . .
H15D H 0.714586 0.072690 0.745956 0.099 Uiso 1 1 calc R U . . .
H15E H 0.687484 0.090290 0.713239 0.099 Uiso 1 1 calc R U . . .
C152 C 0.7796(6) 0.1492(5) 0.7541(3) 0.078(4) Uani 1 1 d . . . . .
H15F H 0.813614 0.165873 0.749910 0.117 Uiso 1 1 calc R U . . .
H15G H 0.786406 0.122841 0.769807 0.117 Uiso 1 1 calc R U . . .
H15H H 0.754540 0.174233 0.761761 0.117 Uiso 1 1 calc R U . . .
C153 C 0.6677(4) 0.1289(3) 0.6430(2) 0.041(2) Uani 1 1 d . . . . .
C154 C 0.6526(6) 0.0817(5) 0.6250(3) 0.087(5) Uani 1 1 d . . . . .
H15I H 0.674517 0.079278 0.606989 0.130 Uiso 1 1 calc R U . . .
H15J H 0.614432 0.083156 0.618094 0.130 Uiso 1 1 calc R U . . .
H15K H 0.659113 0.052023 0.638294 0.130 Uiso 1 1 calc R U . . .
C155 C 0.6241(3) 0.3423(3) 0.68019(18) 0.0331(18) Uani 1 1 d . . . . .
C156 C 0.6497(3) 0.3876(3) 0.6964(2) 0.0374(19) Uani 1 1 d . . . . .
H15L H 0.686854 0.391276 0.690323 0.056 Uiso 1 1 calc R U . . .
H15M H 0.649790 0.382722 0.718866 0.056 Uiso 1 1 calc R U . . .
H15N H 0.629201 0.418085 0.690557 0.056 Uiso 1 1 calc R U . . .
C157 C 0.6300(3) 0.2738(3) 0.59132(18) 0.0285(16) Uani 1 1 d . . . . .
C158 C 0.6711(5) 0.2354(4) 0.5824(2) 0.058(3) Uani 1 1 d . . . . .
H15O H 0.686964 0.218997 0.601089 0.087 Uiso 1 1 calc R U . . .
H15P H 0.699385 0.252338 0.571464 0.087 Uiso 1 1 calc R U . . .
H15Q H 0.653527 0.209828 0.568827 0.087 Uiso 1 1 calc R U . . .
C159 C 0.5352(3) 0.2297(3) 0.69070(18) 0.0305(17) Uani 1 1 d . . . . .
C160 C 0.4778(3) 0.2147(4) 0.6898(2) 0.044(2) Uani 1 1 d . . . . .
H16D H 0.475168 0.177958 0.692426 0.066 Uiso 1 1 calc R U . . .
H16E H 0.460133 0.224520 0.669887 0.066 Uiso 1 1 calc R U . . .
H16F H 0.460135 0.231705 0.706619 0.066 Uiso 1 1 calc R 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'
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
O1 Ni1 Ni2 42.69(14) . . ?
O1 Ni1 O2 91.1(2) . . ?
O1 Ni1 O6 82.7(2) . . ?
O1 Ni1 O79 87.4(2) . . ?
O1 Ni1 N1 86.3(3) . . ?
O1 Ni1 N2 177.9(3) . . ?
O2 Ni1 Ni2 79.34(16) . . ?
O2 Ni1 O79 178.5(2) . . ?
O2 Ni1 N2 86.8(3) . . ?
O6 Ni1 Ni2 42.68(15) . . ?
O6 Ni1 O2 90.6(2) . . ?
O6 Ni1 O79 89.3(2) . . ?
O6 Ni1 N1 169.0(3) . . ?
O6 Ni1 N2 97.3(3) . . ?
O79 Ni1 Ni2 99.59(15) . . ?
O79 Ni1 N2 94.7(3) . . ?
N1 Ni1 Ni2 127.0(2) . . ?
N1 Ni1 O2 90.5(3) . . ?
N1 Ni1 O79 89.3(3) . . ?
N1 Ni1 N2 93.7(3) . . ?
N2 Ni1 Ni2 136.6(2) . . ?
Ni1 Ni2 Ni3 173.30(4) . . ?
O1 Ni2 Ni1 42.94(16) . . ?
O1 Ni2 Ni3 135.62(16) . . ?
O1 Ni2 O4 91.3(2) . . ?
O1 Ni2 O7 100.3(2) . . ?
O1 Ni2 O8 176.3(2) . . ?
O3 Ni2 Ni1 79.76(16) . . ?
O3 Ni2 Ni3 106.91(16) . . ?
O3 Ni2 O1 91.7(2) . . ?
O3 Ni2 O4 170.9(2) . . ?
O3 Ni2 O6 90.8(2) . . ?
O3 Ni2 O7 92.0(2) . . ?
O3 Ni2 O8 92.0(2) . . ?
O4 Ni2 Ni1 96.67(14) . . ?
O4 Ni2 Ni3 76.64(14) . . ?
O4 Ni2 O8 85.03(19) . . ?
O6 Ni2 Ni1 42.95(14) . . ?
O6 Ni2 Ni3 134.71(14) . . ?
O6 Ni2 O1 83.2(2) . . ?
O6 Ni2 O4 81.0(2) . . ?
O6 Ni2 O7 175.5(2) . . ?
O6 Ni2 O8 96.90(19) . . ?
O7 Ni2 Ni1 141.17(14) . . ?
O7 Ni2 Ni3 40.93(14) . . ?
O7 Ni2 O4 95.9(2) . . ?
O7 Ni2 O8 79.48(19) . . ?
O8 Ni2 Ni1 138.15(14) . . ?
O8 Ni2 Ni3 42.71(13) . . ?
O5 Ni3 Ni2 78.53(14) . . ?
O5 Ni3 O8 95.3(2) . . ?
O5 Ni3 O14 173.2(2) . . ?
O7 Ni3 Ni2 41.69(15) . . ?
O7 Ni3 O5 89.4(2) . . ?
O7 Ni3 O8 80.5(2) . . ?
O7 Ni3 O14 93.7(2) . . ?
O7 Ni3 O20 170.6(2) . . ?
O8 Ni3 Ni2 43.07(14) . . ?
O8 Ni3 O14 91.17(19) . . ?
O14 Ni3 Ni2 107.78(14) . . ?
O16 Ni3 Ni2 138.78(15) . . ?
O16 Ni3 O5 91.5(2) . . ?
O16 Ni3 O7 99.1(2) . . ?
O16 Ni3 O8 173.2(2) . . ?
O16 Ni3 O14 82.1(2) . . ?
O16 Ni3 O20 89.0(2) . . ?
O20 Ni3 Ni2 129.17(15) . . ?
O20 Ni3 O5 85.7(2) . . ?
O20 Ni3 O8 92.0(2) . . ?
O20 Ni3 O14 92.0(2) . . ?
O9 Ni4 N4 93.4(2) . . ?
O11 Ni4 O9 87.7(2) . . ?
O11 Ni4 O12 92.2(2) . . ?
O11 Ni4 N3 86.1(3) . . ?
O11 Ni4 N4 178.3(3) . . ?
O12 Ni4 O9 179.3(2) . . ?
O12 Ni4 N4 86.7(3) . . ?
O16 Ni4 O9 89.9(2) . . ?
O16 Ni4 O11 82.7(2) . . ?
O16 Ni4 O12 89.4(2) . . ?
O16 Ni4 N3 168.7(3) . . ?
O16 Ni4 N4 98.6(2) . . ?
N3 Ni4 O9 89.5(3) . . ?
N3 Ni4 O12 91.2(3) . . ?
N3 Ni4 N4 92.7(3) . . ?
O11 Ni5 O14 93.0(2) . . ?
O11 Ni5 O16 83.1(2) . . ?
O11 Ni5 O17 99.7(2) . . ?
O11 Ni5 O18 177.7(2) . . ?
O13 Ni5 O11 89.7(2) . . ?
O13 Ni5 O14 171.2(2) . . ?
O13 Ni5 O16 90.2(2) . . ?
O13 Ni5 O17 94.1(2) . . ?
O13 Ni5 O18 92.5(2) . . ?
O14 Ni5 O18 84.7(2) . . ?
O16 Ni5 O14 81.9(2) . . ?
O16 Ni5 O17 174.9(2) . . ?
O16 Ni5 O18 96.9(2) . . ?
O17 Ni5 O14 93.7(2) . . ?
O17 Ni5 O18 80.08(19) . . ?
O15 Ni6 O18 93.9(2) . . ?
O15 Ni6 O24 174.0(2) . . ?
O15 Ni6 O30 86.5(2) . . ?
O17 Ni6 O15 89.1(2) . . ?
O17 Ni6 O18 80.09(19) . . ?
O17 Ni6 O24 91.2(2) . . ?
O17 Ni6 O30 171.8(2) . . ?
O18 Ni6 O24 92.00(19) . . ?
O26 Ni6 O15 92.2(2) . . ?
O26 Ni6 O17 99.1(2) . . ?
O26 Ni6 O18 173.8(2) . . ?
O26 Ni6 O24 81.9(2) . . ?
O26 Ni6 O30 88.0(2) . . ?
O30 Ni6 O18 93.3(2) . . ?
O30 Ni6 O24 93.9(2) . . ?
O19 Ni7 N6 93.0(3) . . ?
O21 Ni7 O19 86.8(2) . . ?
O21 Ni7 N6 179.3(3) . . ?
O22 Ni7 O19 179.6(3) . . ?
O22 Ni7 O21 93.1(2) . . ?
O22 Ni7 O26 90.5(2) . . ?
O22 Ni7 N5 91.3(3) . . ?
O22 Ni7 N6 87.2(3) . . ?
O26 Ni7 O19 89.1(2) . . ?
O26 Ni7 O21 82.4(2) . . ?
O26 Ni7 N6 98.2(3) . . ?
N5 Ni7 O19 89.0(3) . . ?
N5 Ni7 O21 86.1(3) . . ?
N5 Ni7 O26 168.5(3) . . ?
N5 Ni7 N6 93.3(3) . . ?
O21 Ni8 O24 92.0(2) . . ?
O21 Ni8 O27 102.0(2) . . ?
O21 Ni8 O28 176.5(2) . . ?
O23 Ni8 O21 91.3(2) . . ?
O23 Ni8 O24 171.8(2) . . ?
O23 Ni8 O26 90.9(2) . . ?
O23 Ni8 O27 92.8(2) . . ?
O23 Ni8 O28 91.3(2) . . ?
O24 Ni8 O28 85.1(2) . . ?
O26 Ni8 O21 82.9(2) . . ?
O26 Ni8 O24 82.0(2) . . ?
O26 Ni8 O27 173.8(2) . . ?
O26 Ni8 O28 94.8(2) . . ?
O27 Ni8 O24 93.9(2) . . ?
O27 Ni8 O28 80.2(2) . . ?
O25 Ni9 O27 89.2(2) . . ?
O25 Ni9 O28 94.6(2) . . ?
O25 Ni9 O34 172.0(2) . . ?
O27 Ni9 O28 80.1(2) . . ?
O27 Ni9 O34 93.4(2) . . ?
O28 Ni9 O34 93.3(2) . . ?
O36 Ni9 O25 90.8(2) . . ?
O36 Ni9 O27 100.0(2) . . ?
O36 Ni9 O28 174.7(2) . . ?
O36 Ni9 O34 81.4(2) . . ?
O36 Ni9 O40 89.0(2) . . ?
O40 Ni9 O25 84.6(2) . . ?
O40 Ni9 O27 169.2(2) . . ?
O40 Ni9 O28 91.5(2) . . ?
O40 Ni9 O34 93.9(2) . . ?
O29 Ni10 N8 93.4(3) . . ?
O31 Ni10 O29 87.7(2) . . ?
O31 Ni10 O32 91.6(2) . . ?
O31 Ni10 N7 87.3(3) . . ?
O31 Ni10 N8 178.4(3) . . ?
O32 Ni10 O29 179.1(2) . . ?
O32 Ni10 N7 92.6(3) . . ?
O32 Ni10 N8 87.3(3) . . ?
O36 Ni10 O29 90.1(2) . . ?
O36 Ni10 O31 82.2(2) . . ?
O36 Ni10 O32 90.3(2) . . ?
O36 Ni10 N7 169.1(3) . . ?
O36 Ni10 N8 96.7(3) . . ?
N7 Ni10 O29 86.9(3) . . ?
N7 Ni10 N8 93.9(3) . . ?
O31 Ni11 O34 90.7(2) . . ?
O31 Ni11 O36 82.5(2) . . ?
O31 Ni11 O37 102.6(2) . . ?
O31 Ni11 O38 176.4(2) . . ?
O33 Ni11 O31 90.4(2) . . ?
O33 Ni11 O34 171.0(2) . . ?
O33 Ni11 O36 90.2(2) . . ?
O33 Ni11 O37 94.2(2) . . ?
O33 Ni11 O38 92.8(2) . . ?
O34 Ni11 O38 85.8(2) . . ?
O36 Ni11 O34 81.1(2) . . ?
O36 Ni11 O37 173.2(2) . . ?
O36 Ni11 O38 95.9(2) . . ?
O37 Ni11 O34 94.3(2) . . ?
O37 Ni11 O38 78.71(19) . . ?
O35 Ni12 O38 95.5(2) . . ?
O35 Ni12 O44 172.5(2) . . ?
O37 Ni12 O35 88.8(2) . . ?
O37 Ni12 O38 79.4(2) . . ?
O37 Ni12 O44 93.9(2) . . ?
O37 Ni12 O50 168.9(2) . . ?
O38 Ni12 O44 91.92(19) . . ?
O46 Ni12 O35 91.5(2) . . ?
O46 Ni12 O37 100.9(2) . . ?
O46 Ni12 O38 173.0(2) . . ?
O46 Ni12 O44 81.1(2) . . ?
O46 Ni12 O50 88.7(2) . . ?
O50 Ni12 O35 85.4(2) . . ?
O50 Ni12 O38 91.65(19) . . ?
O50 Ni12 O44 93.0(2) . . ?
O39 Ni13 Ni14 99.94(15) . . ?
O39 Ni13 N10 95.4(2) . . ?
O41 Ni13 Ni14 42.84(14) . . ?
O41 Ni13 O39 87.4(2) . . ?
O41 Ni13 O42 90.0(2) . . ?
O41 Ni13 N9 86.6(3) . . ?
O41 Ni13 N10 176.5(3) . . ?
O42 Ni13 Ni14 79.58(16) . . ?
O42 Ni13 O39 176.6(2) . . ?
O42 Ni13 N10 87.3(3) . . ?
O46 Ni13 Ni14 42.65(14) . . ?
O46 Ni13 O39 89.8(2) . . ?
O46 Ni13 O41 82.8(2) . . ?
O46 Ni13 O42 92.1(2) . . ?
O46 Ni13 N9 169.2(3) . . ?
O46 Ni13 N10 95.1(3) . . ?
N9 Ni13 Ni14 127.7(2) . . ?
N9 Ni13 O39 87.5(3) . . ?
N9 Ni13 O42 90.2(3) . . ?
N9 Ni13 N10 95.6(3) . . ?
N10 Ni13 Ni14 134.2(2) . . ?
O41 Ni14 Ni13 42.68(15) . . ?
O41 Ni14 O44 91.3(2) . . ?
O41 Ni14 O47 101.8(2) . . ?
O41 Ni14 O48 176.3(2) . . ?
O43 Ni14 Ni13 79.19(16) . . ?
O43 Ni14 O41 90.6(2) . . ?
O43 Ni14 O44 171.5(2) . . ?
O43 Ni14 O46 90.8(2) . . ?
O43 Ni14 O47 92.2(2) . . ?
O43 Ni14 O48 92.9(2) . . ?
O44 Ni14 Ni13 96.69(15) . . ?
O44 Ni14 O48 85.04(19) . . ?
O46 Ni14 Ni13 42.43(13) . . ?
O46 Ni14 O41 82.4(2) . . ?
O46 Ni14 O44 81.3(2) . . ?
O46 Ni14 O47 174.85(19) . . ?
O46 Ni14 O48 96.37(19) . . ?
O47 Ni14 Ni13 142.44(14) . . ?
O47 Ni14 O44 95.5(2) . . ?
O47 Ni14 O48 79.28(19) . . ?
O48 Ni14 Ni13 137.09(14) . . ?
O45 Ni15 O48 95.0(2) . . ?
O45 Ni15 O54 173.4(2) . . ?
O45 Ni15 O60 85.6(2) . . ?
O47 Ni15 O45 88.9(2) . . ?
O47 Ni15 O48 80.53(19) . . ?
O47 Ni15 O54 94.38(19) . . ?
O47 Ni15 O60 170.6(2) . . ?
O48 Ni15 O54 91.23(19) . . ?
O56 Ni15 O45 91.7(2) . . ?
O56 Ni15 O47 99.5(2) . . ?
O56 Ni15 O48 173.3(2) . . ?
O56 Ni15 O54 82.0(2) . . ?
O56 Ni15 O60 88.3(2) . . ?
O60 Ni15 O48 92.4(2) . . ?
O60 Ni15 O54 91.9(2) . . ?
O49 Ni16 N12 93.5(3) . . ?
O51 Ni16 O49 87.2(2) . . ?
O51 Ni16 O56 82.5(2) . . ?
O51 Ni16 N11 86.6(3) . . ?
O51 Ni16 N12 178.4(3) . . ?
O52 Ni16 O49 179.5(2) . . ?
O52 Ni16 O51 92.6(2) . . ?
O52 Ni16 O56 89.2(2) . . ?
O52 Ni16 N11 90.6(3) . . ?
O52 Ni16 N12 86.7(3) . . ?
O56 Ni16 O49 90.3(2) . . ?
O56 Ni16 N11 169.0(3) . . ?
O56 Ni16 N12 99.0(2) . . ?
N11 Ni16 O49 89.8(3) . . ?
N11 Ni16 N12 92.0(3) . . ?
O51 Ni17 O54 92.8(2) . . ?
O51 Ni17 O56 83.1(2) . . ?
O51 Ni17 O57 100.3(2) . . ?
O51 Ni17 O58 177.2(2) . . ?
O53 Ni17 O51 90.0(2) . . ?
O53 Ni17 O54 171.0(2) . . ?
O53 Ni17 O56 89.5(2) . . ?
O53 Ni17 O57 94.1(2) . . ?
O53 Ni17 O58 92.8(2) . . ?
O54 Ni17 O58 84.5(2) . . ?
O56 Ni17 O54 82.4(2) . . ?
O56 Ni17 O57 175.0(2) . . ?
O56 Ni17 O58 97.4(2) . . ?
O57 Ni17 O54 93.8(2) . . ?
O57 Ni17 O58 79.1(2) . . ?
O55 Ni18 O58 93.7(2) . . ?
O55 Ni18 O64 174.9(2) . . ?
O57 Ni18 O55 89.3(2) . . ?
O57 Ni18 O58 79.6(2) . . ?
O57 Ni18 O64 91.5(2) . . ?
O57 Ni18 O70 171.6(2) . . ?
O58 Ni18 O64 91.4(2) . . ?
O66 Ni18 O55 92.9(2) . . ?
O66 Ni18 O57 99.4(2) . . ?
O66 Ni18 O58 173.3(2) . . ?
O66 Ni18 O64 82.0(2) . . ?
O66 Ni18 O70 88.1(2) . . ?
O70 Ni18 O55 86.7(2) . . ?
O70 Ni18 O58 93.4(2) . . ?
O70 Ni18 O64 93.2(2) . . ?
O59 Ni19 N14 93.8(3) . . ?
O61 Ni19 O59 88.1(2) . . ?
O61 Ni19 O62 90.7(2) . . ?
O61 Ni19 O66 81.9(2) . . ?
O61 Ni19 N13 86.5(3) . . ?
O61 Ni19 N14 177.6(3) . . ?
O62 Ni19 O59 177.1(3) . . ?
O62 Ni19 O66 92.4(2) . . ?
O62 Ni19 N13 91.4(3) . . ?
O62 Ni19 N14 87.5(3) . . ?
O66 Ni19 O59 90.0(2) . . ?
O66 Ni19 N13 167.8(3) . . ?
O66 Ni19 N14 96.6(3) . . ?
N13 Ni19 O59 85.9(3) . . ?
N13 Ni19 N14 95.1(3) . . ?
O61 Ni20 O64 91.7(2) . . ?
O61 Ni20 O67 103.0(2) . . ?
O61 Ni20 O68 175.9(2) . . ?
O63 Ni20 O61 90.1(2) . . ?
O63 Ni20 O64 173.6(2) . . ?
O63 Ni20 O66 91.1(2) . . ?
O63 Ni20 O67 90.6(2) . . ?
O63 Ni20 O68 92.9(2) . . ?
O64 Ni20 O67 95.0(2) . . ?
O64 Ni20 O68 85.0(2) . . ?
O66 Ni20 O61 81.7(2) . . ?
O66 Ni20 O64 83.1(2) . . ?
O66 Ni20 O67 175.0(2) . . ?
O66 Ni20 O68 95.5(2) . . ?
O67 Ni20 O68 79.7(2) . . ?
O65 Ni21 O68 94.1(2) . . ?
O65 Ni21 O74 172.7(2) . . ?
O67 Ni21 O65 88.4(2) . . ?
O67 Ni21 O68 80.3(2) . . ?
O67 Ni21 O74 94.6(2) . . ?
O68 Ni21 O74 92.9(2) . . ?
O76 Ni21 O65 91.9(2) . . ?
O76 Ni21 O67 100.1(2) . . ?
O76 Ni21 O68 174.0(2) . . ?
O76 Ni21 O74 81.1(2) . . ?
O76 Ni21 O80 89.0(2) . . ?
O80 Ni21 O65 84.6(2) . . ?
O80 Ni21 O67 168.7(2) . . ?
O80 Ni21 O68 91.3(2) . . ?
O80 Ni21 O74 93.3(2) . . ?
O69 Ni22 N16 92.8(3) . . ?
O71 Ni22 O69 88.0(2) . . ?
O71 Ni22 O72 92.2(2) . . ?
O71 Ni22 N15 86.5(3) . . ?
O71 Ni22 N16 179.2(3) . . ?
O72 Ni22 O69 179.7(3) . . ?
O72 Ni22 N16 87.0(3) . . ?
O76 Ni22 O69 90.1(2) . . ?
O76 Ni22 O71 82.3(2) . . ?
O76 Ni22 O72 89.7(2) . . ?
O76 Ni22 N15 168.7(3) . . ?
O76 Ni22 N16 97.9(3) . . ?
N15 Ni22 O69 87.8(3) . . ?
N15 Ni22 O72 92.5(3) . . ?
N15 Ni22 N16 93.3(3) . . ?
O71 Ni23 O74 90.8(2) . . ?
O71 Ni23 O76 82.5(2) . . ?
O71 Ni23 O77 102.4(2) . . ?
O71 Ni23 O78 176.0(2) . . ?
O73 Ni23 O71 91.0(2) . . ?
O73 Ni23 O74 170.8(2) . . ?
O73 Ni23 O76 90.0(2) . . ?
O73 Ni23 O77 93.2(2) . . ?
O73 Ni23 O78 92.7(2) . . ?
O74 Ni23 O77 95.2(2) . . ?
O74 Ni23 O78 85.3(2) . . ?
O76 Ni23 O74 81.3(2) . . ?
O76 Ni23 O77 174.1(2) . . ?
O76 Ni23 O78 96.1(2) . . ?
O77 Ni23 O78 78.83(19) . . ?
O6 Ni24 O4 81.2(2) . . ?
O6 Ni24 O10 89.0(2) . . ?
O6 Ni24 O75 92.5(2) . . ?
O6 Ni24 O77 100.3(2) . . ?
O6 Ni24 O78 172.7(2) . . ?
O10 Ni24 O4 92.9(2) . . ?
O10 Ni24 O75 85.7(2) . . ?
O10 Ni24 O78 91.70(19) . . ?
O75 Ni24 O4 173.5(2) . . ?
O75 Ni24 O78 94.8(2) . . ?
O77 Ni24 O4 93.8(2) . . ?
O77 Ni24 O10 169.2(2) . . ?
O77 Ni24 O75 88.5(2) . . ?
O77 Ni24 O78 79.73(19) . . ?
O78 Ni24 O4 91.59(19) . . ?
Ni2 O1 Ni1 94.4(2) . . ?
C1 O1 Ni1 119.8(5) . . ?
C1 O1 Ni2 133.3(5) . . ?
C13 O2 Ni1 127.0(5) . . ?
C13 O3 Ni2 128.3(5) . . ?
Ni2 O4 Ni24 92.49(19) . . ?
C15 O4 Ni2 126.6(5) . . ?
C15 O4 Ni24 128.7(4) . . ?
C15 O5 Ni3 127.6(5) . . ?
Ni1 O6 H6 110.4 . . ?
Ni2 O6 Ni1 94.4(2) . . ?
Ni2 O6 H6 110.4 . . ?
Ni24 O6 Ni1 129.3(3) . . ?
Ni24 O6 Ni2 98.2(2) . . ?
Ni24 O6 H6 110.4 . . ?
Ni3 O7 Ni2 97.4(2) . . ?
C17 O7 Ni2 133.9(5) . . ?
C17 O7 Ni3 127.7(5) . . ?
Ni3 O8 Ni2 94.2(2) . . ?
C19 O8 Ni2 123.5(5) . . ?
C19 O8 Ni3 125.9(5) . . ?
C17 O9 Ni4 143.7(5) . . ?
C19 O10 Ni24 129.9(5) . . ?
Ni5 O11 Ni4 94.7(2) . . ?
C21 O11 Ni4 119.4(5) . . ?
C21 O11 Ni5 132.5(5) . . ?
C33 O12 Ni4 125.7(5) . . ?
C33 O13 Ni5 128.9(5) . . ?
Ni5 O14 Ni3 91.7(2) . . ?
C35 O14 Ni3 128.0(5) . . ?
C35 O14 Ni5 127.6(5) . . ?
C35 O15 Ni6 128.0(5) . . ?
Ni3 O16 Ni4 129.6(3) . . ?
Ni3 O16 Ni5 97.6(2) . . ?
Ni3 O16 H16 110.4 . . ?
Ni4 O16 H16 110.4 . . ?
Ni5 O16 Ni4 94.6(2) . . ?
Ni5 O16 H16 110.4 . . ?
Ni6 O17 Ni5 98.0(2) . . ?
C37 O17 Ni5 133.2(5) . . ?
C37 O17 Ni6 127.9(5) . . ?
Ni5 O18 Ni6 94.7(2) . . ?
C39 O18 Ni5 125.4(5) . . ?
C39 O18 Ni6 124.7(4) . . ?
C37 O19 Ni7 142.6(5) . . ?
C39 O20 Ni3 130.7(5) . . ?
Ni8 O21 Ni7 94.1(2) . . ?
C41 O21 Ni7 118.0(5) . . ?
C41 O21 Ni8 134.8(5) . . ?
C53 O22 Ni7 126.5(5) . . ?
C53 O23 Ni8 128.9(6) . . ?
Ni8 O24 Ni6 91.98(19) . . ?
C55 O24 Ni6 127.1(5) . . ?
C55 O24 Ni8 127.8(5) . . ?
C55 O25 Ni9 127.5(5) . . ?
Ni6 O26 Ni7 130.2(3) . . ?
Ni6 O26 Ni8 97.7(2) . . ?
Ni6 O26 H26 110.2 . . ?
Ni7 O26 H26 110.2 . . ?
Ni8 O26 Ni7 94.5(2) . . ?
Ni8 O26 H26 110.2 . . ?
Ni9 O27 Ni8 97.5(2) . . ?
C57 O27 Ni8 133.3(5) . . ?
C57 O27 Ni9 128.4(5) . . ?
Ni8 O28 Ni9 94.6(2) . . ?
C59 O28 Ni8 127.3(4) . . ?
C59 O28 Ni9 123.5(5) . . ?
C57 O29 Ni10 145.2(5) . . ?
C59 O30 Ni6 130.2(5) . . ?
Ni11 O31 Ni10 94.9(2) . . ?
C61 O31 Ni10 121.2(6) . . ?
C61 O31 Ni11 133.6(6) . . ?
C73 O32 Ni10 125.3(5) . . ?
C73 O33 Ni11 127.6(6) . . ?
Ni11 O34 Ni9 92.2(2) . . ?
C75 O34 Ni9 127.6(4) . . ?
C75 O34 Ni11 126.8(5) . . ?
C75 O35 Ni12 128.9(5) . . ?
Ni9 O36 Ni10 129.1(3) . . ?
Ni9 O36 Ni11 97.9(2) . . ?
Ni9 O36 H36 110.4 . . ?
Ni10 O36 Ni11 95.1(2) . . ?
Ni10 O36 H36 110.4 . . ?
Ni11 O36 H36 110.4 . . ?
Ni12 O37 Ni11 98.4(2) . . ?
C77 O37 Ni11 134.2(5) . . ?
C77 O37 Ni12 126.8(5) . . ?
Ni11 O38 Ni12 94.90(19) . . ?
C79 O38 Ni11 125.9(5) . . ?
C79 O38 Ni12 123.8(5) . . ?
C77 O39 Ni13 144.1(5) . . ?
C79 O40 Ni9 130.9(5) . . ?
Ni13 O41 Ni14 94.5(2) . . ?
C81 O41 Ni13 121.7(5) . . ?
C81 O41 Ni14 132.5(5) . . ?
C93 O42 Ni13 125.6(5) . . ?
C93 O43 Ni14 128.1(5) . . ?
Ni14 O44 Ni12 92.8(2) . . ?
C95 O44 Ni12 128.0(4) . . ?
C95 O44 Ni14 126.7(5) . . ?
C95 O45 Ni15 128.9(5) . . ?
Ni12 O46 Ni13 128.9(3) . . ?
Ni12 O46 Ni14 98.1(2) . . ?
Ni12 O46 H46 110.5 . . ?
Ni13 O46 Ni14 94.9(2) . . ?
Ni13 O46 H46 110.5 . . ?
Ni14 O46 H46 110.5 . . ?
Ni15 O47 Ni14 97.3(2) . . ?
C97 O47 Ni14 133.9(5) . . ?
C97 O47 Ni15 127.7(5) . . ?
Ni15 O48 Ni14 94.62(19) . . ?
C99 O48 Ni14 124.1(5) . . ?
C99 O48 Ni15 124.7(5) . . ?
C97 O49 Ni16 143.1(5) . . ?
C99 O50 Ni12 130.3(5) . . ?
Ni17 O51 Ni16 95.0(2) . . ?
C101 O51 Ni16 120.0(5) . . ?
C101 O51 Ni17 132.8(5) . . ?
C113 O52 Ni16 125.2(5) . . ?
C113 O53 Ni17 129.6(6) . . ?
Ni17 O54 Ni15 91.50(19) . . ?
C115 O54 Ni15 128.7(5) . . ?
C115 O54 Ni17 127.6(5) . . ?
C115 O55 Ni18 127.7(5) . . ?
Ni15 O56 Ni16 128.9(3) . . ?
Ni15 O56 Ni17 97.7(2) . . ?
Ni15 O56 H56 110.7 . . ?
Ni16 O56 H56 110.7 . . ?
Ni17 O56 Ni16 94.6(2) . . ?
Ni17 O56 H56 110.7 . . ?
Ni18 O57 Ni17 99.0(2) . . ?
C117 O57 Ni17 132.6(5) . . ?
C117 O57 Ni18 128.0(5) . . ?
Ni17 O58 Ni18 95.1(2) . . ?
C119 O58 Ni17 125.0(5) . . ?
C119 O58 Ni18 125.0(5) . . ?
C117 O59 Ni19 142.2(5) . . ?
C119 O60 Ni15 130.3(5) . . ?
Ni19 O61 Ni20 95.2(2) . . ?
C121 O61 Ni19 120.5(5) . . ?
C121 O61 Ni20 133.2(5) . . ?
C133 O62 Ni19 125.5(6) . . ?
C133 O63 Ni20 128.0(6) . . ?
Ni20 O64 Ni18 92.0(2) . . ?
C135 O64 Ni18 128.1(5) . . ?
C135 O64 Ni20 127.0(5) . . ?
C135 O65 Ni21 128.6(5) . . ?
Ni18 O66 Ni19 129.2(3) . . ?
Ni18 O66 Ni20 96.8(2) . . ?
Ni18 O66 H66 110.7 . . ?
Ni19 O66 H66 110.7 . . ?
Ni20 O66 Ni19 95.1(2) . . ?
Ni20 O66 H66 110.7 . . ?
Ni21 O67 Ni20 97.3(2) . . ?
C137 O67 Ni20 133.8(5) . . ?
C137 O67 Ni21 128.0(5) . . ?
Ni20 O68 Ni21 94.9(2) . . ?
C139 O68 Ni20 125.4(5) . . ?
C139 O68 Ni21 125.2(5) . . ?
C137 O69 Ni22 145.0(6) . . ?
C139 O70 Ni18 129.4(5) . . ?
Ni23 O71 Ni22 94.9(2) . . ?
C141 O71 Ni22 120.5(6) . . ?
C141 O71 Ni23 132.4(6) . . ?
C153 O72 Ni22 124.9(5) . . ?
C153 O73 Ni23 128.7(6) . . ?
Ni23 O74 Ni21 92.7(2) . . ?
C155 O74 Ni21 128.6(5) . . ?
C155 O74 Ni23 126.6(5) . . ?
C155 O75 Ni24 128.7(5) . . ?
Ni21 O76 Ni22 128.8(3) . . ?
Ni21 O76 Ni23 97.8(2) . . ?
Ni21 O76 H76 110.6 . . ?
Ni22 O76 Ni23 94.9(2) . . ?
Ni22 O76 H76 110.6 . . ?
Ni23 O76 H76 110.6 . . ?
Ni24 O77 Ni23 98.3(2) . . ?
C157 O77 Ni23 132.4(5) . . ?
C157 O77 Ni24 128.6(5) . . ?
Ni23 O78 Ni24 94.79(19) . . ?
C159 O78 Ni23 126.3(5) . . ?
C159 O78 Ni24 124.6(5) . . ?
C157 O79 Ni1 144.7(5) . . ?
C159 O80 Ni21 130.9(5) . . ?
C7 N1 Ni1 122.2(6) . . ?
C7 N1 C8 116.1(8) . . ?
C8 N1 Ni1 121.5(7) . . ?
C10 N2 Ni1 112.8(7) . . ?
C10 N2 C11 106.1(8) . . ?
C10 N2 C12 108.5(8) . . ?
C11 N2 Ni1 110.1(6) . . ?
C12 N2 Ni1 111.1(6) . . ?
C12 N2 C11 107.9(9) . . ?
C27 N3 Ni4 121.3(6) . . ?
C27 N3 C28 117.6(7) . . ?
C28 N3 Ni4 120.9(6) . . ?
C30 N4 Ni4 113.2(5) . . ?
C30 N4 C31 107.8(7) . . ?
C30 N4 C32 109.2(8) . . ?
C31 N4 Ni4 108.7(5) . . ?
C32 N4 Ni4 111.8(6) . . ?
C32 N4 C31 105.8(9) . . ?
C47 N5 Ni7 121.6(6) . . ?
C47 N5 C48 118.0(8) . . ?
C48 N5 Ni7 120.5(6) . . ?
C50 N6 Ni7 111.6(6) . . ?
C51 N6 Ni7 108.9(5) . . ?
C51 N6 C50 107.8(7) . . ?
C51 N6 C52 106.6(9) . . ?
C52 N6 Ni7 110.9(6) . . ?
C52 N6 C50 110.9(8) . . ?
C67 N7 Ni10 119.7(6) . . ?
C67 N7 C68 119.1(8) . . ?
C68 N7 Ni10 121.2(6) . . ?
C70 N8 Ni10 113.1(6) . . ?
C71 N8 Ni10 109.1(5) . . ?
C71 N8 C70 107.2(7) . . ?
C71 N8 C72 106.1(8) . . ?
C72 N8 Ni10 111.3(6) . . ?
C72 N8 C70 109.7(8) . . ?
C87 N9 Ni13 120.7(6) . . ?
C87 N9 C88 118.0(8) . . ?
C88 N9 Ni13 121.1(6) . . ?
C90 N10 Ni13 114.0(6) . . ?
C90 N10 C91 106.1(7) . . ?
C90 N10 C92 109.1(8) . . ?
C91 N10 Ni13 111.1(5) . . ?
C92 N10 Ni13 111.8(6) . . ?
C92 N10 C91 104.2(8) . . ?
C107 N11 Ni16 120.6(6) . . ?
C107 N11 C108 118.2(8) . . ?
C108 N11 Ni16 121.2(6) . . ?
C110 N12 Ni16 113.2(6) . . ?
C110 N12 C111 107.4(8) . . ?
C110 N12 C112 111.2(8) . . ?
C111 N12 Ni16 107.3(5) . . ?
C112 N12 Ni16 110.0(6) . . ?
C112 N12 C111 107.6(9) . . ?
C127 N13 Ni19 119.7(6) . . ?
C127 N13 C128 119.8(8) . . ?
C128 N13 Ni19 120.4(7) . . ?
C130 N14 Ni19 112.2(6) . . ?
C131 N14 Ni19 109.2(5) . . ?
C131 N14 C130 107.3(8) . . ?
C132 N14 Ni19 111.3(6) . . ?
C132 N14 C130 110.0(8) . . ?
C132 N14 C131 106.6(9) . . ?
C147 N15 Ni22 120.0(6) . . ?
C147 N15 C148 118.7(8) . . ?
C148 N15 Ni22 121.3(7) . . ?
C150 N16 Ni22 112.0(6) . . ?
C151 N16 Ni22 109.1(6) . . ?
C151 N16 C150 107.8(8) . . ?
C151 N16 C152 107.7(10) . . ?
C152 N16 Ni22 110.9(6) . . ?
C152 N16 C150 109.2(8) . . ?
O1 C1 C2 122.1(7) . . ?
O1 C1 C6 121.0(8) . . ?
C2 C1 C6 116.8(8) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.2(8) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(10) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 F1 117.6(10) . . ?
C3 C4 C5 123.5(9) . . ?
C5 C4 F1 118.8(8) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(8) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 122.1(8) . . ?
C5 C6 C1 119.8(8) . . ?
C5 C6 C7 118.0(8) . . ?
N1 C7 C6 126.4(8) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 111.6(9) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C8 C9 C10 115.1(9) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N2 C10 C9 114.6(9) . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C14 116.6(8) . . ?
O3 C13 O2 125.5(8) . . ?
O3 C13 C14 117.9(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C16 117.1(7) . . ?
O5 C15 O4 125.4(7) . . ?
O5 C15 C16 117.5(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 C18 117.7(7) . . ?
O9 C17 O7 124.8(7) . . ?
O9 C17 C18 117.5(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 C20 116.8(7) . . ?
O10 C19 O8 126.1(7) . . ?
O10 C19 C20 117.0(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C21 C22 121.3(7) . . ?
O11 C21 C26 120.1(8) . . ?
C22 C21 C26 118.6(8) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(8) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 F2 119.8(9) . . ?
C25 C24 F2 118.5(9) . . ?
C25 C24 C23 121.5(9) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(8) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 118.5(8) . . ?
C21 C26 C27 122.8(8) . . ?
C25 C26 C27 118.5(7) . . ?
N3 C27 C26 126.8(8) . . ?
N3 C27 H27 116.6 . . ?
C26 C27 H27 116.6 . . ?
N3 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
N3 C28 C29 112.0(8) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.1(8) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
N4 C30 C29 115.9(8) . . ?
N4 C30 H30A 108.3 . . ?
N4 C30 H30B 108.3 . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 O13 126.6(8) . . ?
O12 C33 C34 116.3(7) . . ?
O13 C33 C34 117.2(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 C36 117.2(7) . . ?
O15 C35 O14 125.4(7) . . ?
O15 C35 C36 117.3(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O17 C37 C38 118.4(7) . . ?
O19 C37 O17 123.9(7) . . ?
O19 C37 C38 117.7(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O18 C39 C40 119.3(7) . . ?
O20 C39 O18 123.8(7) . . ?
O20 C39 C40 116.8(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O21 C41 C42 120.1(8) . . ?
O21 C41 C46 122.9(8) . . ?
C46 C41 C42 116.9(8) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(9) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(9) . . ?
C44 C43 H43 120.0 . . ?
F3 C44 C43 118.7(10) . . ?
C45 C44 F3 120.2(9) . . ?
C45 C44 C43 121.0(9) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(9) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C47 121.7(9) . . ?
C45 C46 C41 120.7(9) . . ?
C45 C46 C47 117.5(8) . . ?
N5 C47 C46 125.7(8) . . ?
N5 C47 H47 117.1 . . ?
C46 C47 H47 117.1 . . ?
N5 C48 H48A 108.9 . . ?
N5 C48 H48B 108.9 . . ?
N5 C48 C49 113.2(8) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C48 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 C48 114.0(8) . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
N6 C50 C49 115.7(8) . . ?
N6 C50 H50A 108.3 . . ?
N6 C50 H50B 108.3 . . ?
C49 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C52 H52A 109.5 . . ?
N6 C52 H52B 109.5 . . ?
N6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O22 C53 C54 117.1(8) . . ?
O23 C53 O22 125.8(8) . . ?
O23 C53 C54 117.1(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O24 C55 O25 125.2(7) . . ?
O24 C55 C56 118.7(7) . . ?
O25 C55 C56 116.0(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O27 C57 C58 117.7(8) . . ?
O29 C57 O27 122.6(7) . . ?
O29 C57 C58 119.6(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O28 C59 C60 119.7(7) . . ?
O30 C59 O28 122.2(7) . . ?
O30 C59 C60 118.0(7) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O31 C61 C62 121.4(8) . . ?
O31 C61 C66 122.4(8) . . ?
C62 C61 C66 116.2(9) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 C61 122.7(10) . . ?
C63 C62 H62 118.7 . . ?
C62 C63 H63 121.0 . . ?
C62 C63 C64 118.0(11) . . ?
C64 C63 H63 121.0 . . ?
F4 C64 C63 118.0(10) . . ?
C65 C64 F4 118.7(10) . . ?
C65 C64 C63 123.3(10) . . ?
C64 C65 H65 121.0 . . ?
C64 C65 C66 118.1(10) . . ?
C66 C65 H65 121.0 . . ?
C61 C66 C67 121.4(9) . . ?
C65 C66 C61 121.7(9) . . ?
C65 C66 C67 116.3(9) . . ?
N7 C67 C66 129.0(8) . . ?
N7 C67 H67 115.5 . . ?
C66 C67 H67 115.5 . . ?
N7 C68 H68A 109.3 . . ?
N7 C68 H68B 109.3 . . ?
N7 C68 C69 111.7(8) . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 108.6 . . ?
C68 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 C68 114.7(8) . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
N8 C70 C69 114.2(8) . . ?
N8 C70 H70A 108.7 . . ?
N8 C70 H70B 108.7 . . ?
C69 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O32 C73 O33 128.7(8) . . ?
O32 C73 C74 116.3(8) . . ?
O33 C73 C74 115.0(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O34 C75 C76 117.5(7) . . ?
O35 C75 O34 124.8(7) . . ?
O35 C75 C76 117.6(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O37 C77 C78 116.6(7) . . ?
O39 C77 O37 125.4(7) . . ?
O39 C77 C78 117.9(7) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O38 C79 C80 119.2(7) . . ?
O40 C79 O38 122.7(7) . . ?
O40 C79 C80 118.1(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O41 C81 C82 123.2(7) . . ?
O41 C81 C86 120.4(7) . . ?
C82 C81 C86 116.4(7) . . ?
C81 C82 H82 118.2 . . ?
C83 C82 C81 123.7(8) . . ?
C83 C82 H82 118.2 . . ?
C82 C83 H83 120.8 . . ?
C82 C83 C84 118.5(10) . . ?
C84 C83 H83 120.8 . . ?
C83 C84 F5 118.8(9) . . ?
C85 C84 F5 118.6(8) . . ?
C85 C84 C83 122.6(9) . . ?
C84 C85 H85 120.3 . . ?
C84 C85 C86 119.4(8) . . ?
C86 C85 H85 120.3 . . ?
C85 C86 C81 119.5(8) . . ?
C85 C86 C87 118.2(8) . . ?
C87 C86 C81 122.3(8) . . ?
N9 C87 C86 128.6(8) . . ?
N9 C87 H87 115.7 . . ?
C86 C87 H87 115.7 . . ?
N9 C88 H88A 109.2 . . ?
N9 C88 H88B 109.2 . . ?
N9 C88 C89 112.2(8) . . ?
H88A C88 H88B 107.9 . . ?
C89 C88 H88A 109.2 . . ?
C89 C88 H88B 109.2 . . ?
C88 C89 H89A 108.9 . . ?
C88 C89 H89B 108.9 . . ?
C88 C89 C90 113.5(9) . . ?
H89A C89 H89B 107.7 . . ?
C90 C89 H89A 108.9 . . ?
C90 C89 H89B 108.9 . . ?
N10 C90 C89 112.9(8) . . ?
N10 C90 H90A 109.0 . . ?
N10 C90 H90B 109.0 . . ?
C89 C90 H90A 109.0 . . ?
C89 C90 H90B 109.0 . . ?
H90A C90 H90B 107.8 . . ?
N10 C91 H91A 109.5 . . ?
N10 C91 H91B 109.5 . . ?
N10 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N10 C92 H92A 109.5 . . ?
N10 C92 H92B 109.5 . . ?
N10 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O42 C93 C94 117.5(8) . . ?
O43 C93 O42 127.1(8) . . ?
O43 C93 C94 115.4(8) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O44 C95 C96 116.6(7) . . ?
O45 C95 O44 124.6(7) . . ?
O45 C95 C96 118.7(7) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O47 C97 C98 118.2(7) . . ?
O49 C97 O47 125.3(7) . . ?
O49 C97 C98 116.5(7) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O48 C99 C100 117.0(7) . . ?
O50 C99 O48 125.2(7) . . ?
O50 C99 C100 117.8(7) . . ?
C99 C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
O51 C101 C102 121.7(7) . . ?
O51 C101 C106 120.0(8) . . ?
C102 C101 C106 118.3(8) . . ?
C101 C102 H102 118.9 . . ?
C103 C102 C101 122.1(8) . . ?
C103 C102 H102 118.9 . . ?
C102 C103 H103 120.7 . . ?
C104 C103 C102 118.7(9) . . ?
C104 C103 H103 120.7 . . ?
F6 C104 C103 119.2(9) . . ?
F6 C104 C105 118.6(8) . . ?
C105 C104 C103 122.3(9) . . ?
C104 C105 H105 120.2 . . ?
C104 C105 C106 119.6(8) . . ?
C106 C105 H105 120.2 . . ?
C101 C106 C105 118.9(8) . . ?
C101 C106 C107 122.8(8) . . ?
C105 C106 C107 118.2(8) . . ?
N11 C107 C106 127.1(8) . . ?
N11 C107 H107 116.5 . . ?
C106 C107 H107 116.5 . . ?
N11 C108 H10F 109.0 . . ?
N11 C108 H10G 109.0 . . ?
N11 C108 C109 112.8(8) . . ?
H10F C108 H10G 107.8 . . ?
C109 C108 H10F 109.0 . . ?
C109 C108 H10G 109.0 . . ?
C108 C109 H10H 108.4 . . ?
C108 C109 H10I 108.4 . . ?
H10H C109 H10I 107.4 . . ?
C110 C109 C108 115.7(9) . . ?
C110 C109 H10H 108.4 . . ?
C110 C109 H10I 108.4 . . ?
N12 C110 C109 114.9(9) . . ?
N12 C110 H11D 108.5 . . ?
N12 C110 H11E 108.5 . . ?
C109 C110 H11D 108.5 . . ?
C109 C110 H11E 108.5 . . ?
H11D C110 H11E 107.5 . . ?
N12 C111 H11F 109.5 . . ?
N12 C111 H11G 109.5 . . ?
N12 C111 H11H 109.5 . . ?
H11F C111 H11G 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
N12 C112 H11I 109.5 . . ?
N12 C112 H11J 109.5 . . ?
N12 C112 H11K 109.5 . . ?
H11I C112 H11J 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
O52 C113 C114 116.1(8) . . ?
O53 C113 O52 126.5(8) . . ?
O53 C113 C114 117.4(8) . . ?
C113 C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
H11L C114 H11M 109.5 . . ?
H11L C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
O54 C115 C116 117.0(6) . . ?
O55 C115 O54 125.8(7) . . ?
O55 C115 C116 117.2(7) . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
H11O C116 H11P 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
O57 C117 C118 116.4(7) . . ?
O59 C117 O57 124.6(7) . . ?
O59 C117 C118 118.8(7) . . ?
C117 C118 H11R 109.5 . . ?
C117 C118 H11S 109.5 . . ?
C117 C118 H11T 109.5 . . ?
H11R C118 H11S 109.5 . . ?
H11R C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
O58 C119 C120 118.8(7) . . ?
O60 C119 O58 124.0(7) . . ?
O60 C119 C120 117.1(7) . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
O61 C121 C122 121.7(8) . . ?
O61 C121 C126 122.9(8) . . ?
C126 C121 C122 115.5(8) . . ?
C121 C122 H122 118.5 . . ?
C123 C122 C121 123.0(9) . . ?
C123 C122 H122 118.5 . . ?
C122 C123 H123 120.8 . . ?
C122 C123 C124 118.4(11) . . ?
C124 C123 H123 120.8 . . ?
F7 C124 C123 117.6(11) . . ?
C125 C124 F7 120.1(9) . . ?
C125 C124 C123 122.3(10) . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.4(9) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C127 122.0(9) . . ?
C125 C126 C121 121.5(9) . . ?
C125 C126 C127 116.3(9) . . ?
N13 C127 C126 128.0(9) . . ?
N13 C127 H127 116.0 . . ?
C126 C127 H127 116.0 . . ?
N13 C128 H12G 109.4 . . ?
N13 C128 H12H 109.4 . . ?
N13 C128 C129 111.3(8) . . ?
H12G C128 H12H 108.0 . . ?
C129 C128 H12G 109.4 . . ?
C129 C128 H12H 109.4 . . ?
C128 C129 H12I 108.6 . . ?
C128 C129 H12J 108.6 . . ?
C128 C129 C130 114.8(9) . . ?
H12I C129 H12J 107.6 . . ?
C130 C129 H12I 108.6 . . ?
C130 C129 H12J 108.6 . . ?
N14 C130 C129 114.4(8) . . ?
N14 C130 H13A 108.7 . . ?
N14 C130 H13B 108.7 . . ?
C129 C130 H13A 108.7 . . ?
C129 C130 H13B 108.7 . . ?
H13A C130 H13B 107.6 . . ?
N14 C131 H13C 109.5 . . ?
N14 C131 H13D 109.5 . . ?
N14 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
N14 C132 H13F 109.5 . . ?
N14 C132 H13G 109.5 . . ?
N14 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
O62 C133 O63 127.6(8) . . ?
O62 C133 C134 119.4(9) . . ?
O63 C133 C134 113.0(8) . . ?
C133 C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13I C134 H13J 109.5 . . ?
H13I C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
O64 C135 C136 118.0(7) . . ?
O65 C135 O64 125.3(7) . . ?
O65 C135 C136 116.6(7) . . ?
C135 C136 H13L 109.5 . . ?
C135 C136 H13M 109.5 . . ?
C135 C136 H13N 109.5 . . ?
H13L C136 H13M 109.5 . . ?
H13L C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
O67 C137 C138 118.3(8) . . ?
O69 C137 O67 123.7(8) . . ?
O69 C137 C138 117.9(8) . . ?
C137 C138 H13O 109.5 . . ?
C137 C138 H13P 109.5 . . ?
C137 C138 H13Q 109.5 . . ?
H13O C138 H13P 109.5 . . ?
H13O C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
O68 C139 C140 118.1(7) . . ?
O70 C139 O68 124.4(7) . . ?
O70 C139 C140 117.5(7) . . ?
C139 C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
C139 C140 H14F 109.5 . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
O71 C141 C142 122.8(8) . . ?
O71 C141 C146 122.2(9) . . ?
C142 C141 C146 114.9(8) . . ?
C141 C142 H142 118.8 . . ?
C143 C142 C141 122.4(9) . . ?
C143 C142 H142 118.8 . . ?
C142 C143 H143 120.9 . . ?
C142 C143 C144 118.3(10) . . ?
C144 C143 H143 120.9 . . ?
F8 C144 C143 115.9(10) . . ?
C145 C144 F8 121.8(11) . . ?
C145 C144 C143 122.3(10) . . ?
C144 C145 H145 119.3 . . ?
C144 C145 C146 121.4(10) . . ?
C146 C145 H145 119.3 . . ?
C141 C146 C147 121.3(9) . . ?
C145 C146 C141 120.7(9) . . ?
C145 C146 C147 118.0(9) . . ?
N15 C147 C146 127.9(8) . . ?
N15 C147 H147 116.0 . . ?
C146 C147 H147 116.0 . . ?
N15 C148 H14G 109.3 . . ?
N15 C148 H14H 109.3 . . ?
N15 C148 C149 111.8(9) . . ?
H14G C148 H14H 107.9 . . ?
C149 C148 H14G 109.3 . . ?
C149 C148 H14H 109.3 . . ?
C148 C149 H14I 108.2 . . ?
C148 C149 H14J 108.2 . . ?
H14I C149 H14J 107.3 . . ?
C150 C149 C148 116.5(10) . . ?
C150 C149 H14I 108.2 . . ?
C150 C149 H14J 108.2 . . ?
N16 C150 H15A 108.2 . . ?
N16 C150 H15B 108.2 . . ?
C149 C150 N16 116.3(9) . . ?
C149 C150 H15A 108.2 . . ?
C149 C150 H15B 108.2 . . ?
H15A C150 H15B 107.4 . . ?
N16 C151 H15C 109.5 . . ?
N16 C151 H15D 109.5 . . ?
N16 C151 H15E 109.5 . . ?
H15C C151 H15D 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
N16 C152 H15F 109.5 . . ?
N16 C152 H15G 109.5 . . ?
N16 C152 H15H 109.5 . . ?
H15F C152 H15G 109.5 . . ?
H15F C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
O72 C153 C154 116.0(8) . . ?
O73 C153 O72 127.6(8) . . ?
O73 C153 C154 116.3(8) . . ?
C153 C154 H15I 109.5 . . ?
C153 C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
H15I C154 H15J 109.5 . . ?
H15I C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
O74 C155 C156 117.0(7) . . ?
O75 C155 O74 124.7(7) . . ?
O75 C155 C156 118.3(7) . . ?
C155 C156 H15L 109.5 . . ?
C155 C156 H15M 109.5 . . ?
C155 C156 H15N 109.5 . . ?
H15L C156 H15M 109.5 . . ?
H15L C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
O77 C157 C158 118.6(7) . . ?
O79 C157 O77 123.8(7) . . ?
O79 C157 C158 117.5(7) . . ?
C157 C158 H15O 109.5 . . ?
C157 C158 H15P 109.5 . . ?
C157 C158 H15Q 109.5 . . ?
H15O C158 H15P 109.5 . . ?
H15O C158 H15Q 109.5 . . ?
H15P C158 H15Q 109.5 . . ?
O78 C159 C160 119.4(7) . . ?
O80 C159 O78 122.4(7) . . ?
O80 C159 C160 118.2(7) . . ?
C159 C160 H16D 109.5 . . ?
C159 C160 H16E 109.5 . . ?
C159 C160 H16F 109.5 . . ?
H16D C160 H16E 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
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
Ni1 Ni2 2.9959(14) . ?
Ni1 O1 2.047(6) . ?
Ni1 O2 2.058(6) . ?
Ni1 O6 2.047(5) . ?
Ni1 O79 2.106(6) . ?
Ni1 N1 2.053(7) . ?
Ni1 N2 2.151(8) . ?
Ni2 Ni3 3.0944(13) . ?
Ni2 O1 2.037(5) . ?
Ni2 O3 2.019(5) . ?
Ni2 O4 2.091(5) . ?
Ni2 O6 2.037(5) . ?
Ni2 O7 2.075(5) . ?
Ni2 O8 2.119(5) . ?
Ni3 O5 2.061(5) . ?
Ni3 O7 2.044(5) . ?
Ni3 O8 2.105(5) . ?
Ni3 O14 2.134(5) . ?
Ni3 O16 1.990(5) . ?
Ni3 O20 2.044(5) . ?
Ni4 O9 2.091(6) . ?
Ni4 O11 2.049(5) . ?
Ni4 O12 2.053(6) . ?
Ni4 O16 2.049(5) . ?
Ni4 N3 2.051(7) . ?
Ni4 N4 2.167(7) . ?
Ni5 O11 2.038(5) . ?
Ni5 O13 2.022(5) . ?
Ni5 O14 2.094(5) . ?
Ni5 O16 2.042(5) . ?
Ni5 O17 2.079(5) . ?
Ni5 O18 2.096(5) . ?
Ni6 O15 2.048(5) . ?
Ni6 O17 2.040(5) . ?
Ni6 O18 2.133(5) . ?
Ni6 O24 2.137(5) . ?
Ni6 O26 1.994(5) . ?
Ni6 O30 2.049(5) . ?
Ni7 O19 2.103(6) . ?
Ni7 O21 2.056(6) . ?
Ni7 O22 2.038(6) . ?
Ni7 O26 2.052(5) . ?
Ni7 N5 2.042(7) . ?
Ni7 N6 2.166(8) . ?
Ni8 O21 2.048(5) . ?
Ni8 O23 2.023(6) . ?
Ni8 O24 2.088(5) . ?
Ni8 O26 2.042(5) . ?
Ni8 O27 2.077(5) . ?
Ni8 O28 2.099(5) . ?
Ni9 O25 2.051(5) . ?
Ni9 O27 2.052(5) . ?
Ni9 O28 2.125(5) . ?
Ni9 O34 2.131(5) . ?
Ni9 O36 1.989(5) . ?
Ni9 O40 2.041(5) . ?
Ni10 O29 2.115(6) . ?
Ni10 O31 2.053(6) . ?
Ni10 O32 2.057(6) . ?
Ni10 O36 2.035(5) . ?
Ni10 N7 2.058(7) . ?
Ni10 N8 2.180(7) . ?
Ni11 O31 2.033(5) . ?
Ni11 O33 2.029(5) . ?
Ni11 O34 2.091(5) . ?
Ni11 O36 2.043(5) . ?
Ni11 O37 2.081(5) . ?
Ni11 O38 2.109(5) . ?
Ni12 O35 2.049(5) . ?
Ni12 O37 2.035(5) . ?
Ni12 O38 2.122(5) . ?
Ni12 O44 2.128(5) . ?
Ni12 O46 1.999(5) . ?
Ni12 O50 2.043(5) . ?
Ni13 Ni14 2.9981(14) . ?
Ni13 O39 2.115(5) . ?
Ni13 O41 2.039(6) . ?
Ni13 O42 2.065(6) . ?
Ni13 O46 2.030(5) . ?
Ni13 N9 2.045(7) . ?
Ni13 N10 2.138(8) . ?
Ni14 O41 2.045(5) . ?
Ni14 O43 2.029(6) . ?
Ni14 O44 2.083(5) . ?
Ni14 O46 2.039(5) . ?
Ni14 O47 2.079(5) . ?
Ni14 O48 2.117(5) . ?
Ni15 O45 2.055(5) . ?
Ni15 O47 2.046(5) . ?
Ni15 O48 2.095(5) . ?
Ni15 O54 2.146(5) . ?
Ni15 O56 1.992(5) . ?
Ni15 O60 2.059(5) . ?
Ni16 O49 2.104(6) . ?
Ni16 O51 2.044(6) . ?
Ni16 O52 2.041(6) . ?
Ni16 O56 2.048(5) . ?
Ni16 N11 2.052(7) . ?
Ni16 N12 2.176(7) . ?
Ni17 O51 2.030(5) . ?
Ni17 O53 2.008(6) . ?
Ni17 O54 2.089(5) . ?
Ni17 O56 2.038(5) . ?
Ni17 O57 2.071(5) . ?
Ni17 O58 2.101(5) . ?
Ni18 O55 2.058(5) . ?
Ni18 O57 2.025(5) . ?
Ni18 O58 2.122(5) . ?
Ni18 O64 2.146(5) . ?
Ni18 O66 2.019(5) . ?
Ni18 O70 2.041(5) . ?
Ni19 O59 2.088(6) . ?
Ni19 O61 2.038(6) . ?
Ni19 O62 2.041(6) . ?
Ni19 O66 2.045(5) . ?
Ni19 N13 2.060(8) . ?
Ni19 N14 2.181(8) . ?
Ni20 O61 2.048(5) . ?
Ni20 O63 2.015(6) . ?
Ni20 O64 2.077(5) . ?
Ni20 O66 2.045(5) . ?
Ni20 O67 2.086(5) . ?
Ni20 O68 2.102(5) . ?
Ni21 O65 2.049(5) . ?
Ni21 O67 2.048(5) . ?
Ni21 O68 2.111(5) . ?
Ni21 O74 2.131(5) . ?
Ni21 O76 1.997(5) . ?
Ni21 O80 2.038(5) . ?
Ni22 O69 2.090(6) . ?
Ni22 O71 2.046(6) . ?
Ni22 O72 2.069(6) . ?
Ni22 O76 2.036(5) . ?
Ni22 N15 2.049(7) . ?
Ni22 N16 2.188(8) . ?
Ni23 O71 2.033(6) . ?
Ni23 O73 2.019(5) . ?
Ni23 O74 2.076(5) . ?
Ni23 O76 2.043(5) . ?
Ni23 O77 2.089(5) . ?
Ni23 O78 2.098(5) . ?
Ni24 O4 2.127(5) . ?
Ni24 O6 1.993(5) . ?
Ni24 O10 2.045(5) . ?
Ni24 O75 2.058(5) . ?
Ni24 O77 2.020(5) . ?
Ni24 O78 2.126(5) . ?
F1 C4 1.381(12) . ?
F2 C24 1.367(10) . ?
F3 C44 1.358(11) . ?
F4 C64 1.384(12) . ?
F5 C84 1.386(11) . ?
F6 C104 1.360(11) . ?
F7 C124 1.359(12) . ?
F8 C144 1.386(12) . ?
O1 C1 1.311(10) . ?
O2 C13 1.269(10) . ?
O3 C13 1.269(10) . ?
O4 C15 1.276(9) . ?
O5 C15 1.259(9) . ?
O6 H6 1.0000 . ?
O7 C17 1.289(9) . ?
O8 C19 1.283(9) . ?
O9 C17 1.227(10) . ?
O10 C19 1.233(9) . ?
O11 C21 1.333(10) . ?
O12 C33 1.261(10) . ?
O13 C33 1.265(10) . ?
O14 C35 1.265(9) . ?
O15 C35 1.255(9) . ?
O16 H16 1.0000 . ?
O17 C37 1.267(9) . ?
O18 C39 1.269(9) . ?
O19 C37 1.242(10) . ?
O20 C39 1.252(9) . ?
O21 C41 1.313(10) . ?
O22 C53 1.278(10) . ?
O23 C53 1.258(10) . ?
O24 C55 1.260(9) . ?
O25 C55 1.263(9) . ?
O26 H26 1.0000 . ?
O27 C57 1.307(9) . ?
O28 C59 1.284(9) . ?
O29 C57 1.221(10) . ?
O30 C59 1.258(9) . ?
O31 C61 1.296(11) . ?
O32 C73 1.239(10) . ?
O33 C73 1.251(10) . ?
O34 C75 1.289(9) . ?
O35 C75 1.239(9) . ?
O36 H36 1.0000 . ?
O37 C77 1.289(9) . ?
O38 C79 1.284(9) . ?
O39 C77 1.223(9) . ?
O40 C79 1.258(9) . ?
O41 C81 1.311(10) . ?
O42 C93 1.260(11) . ?
O43 C93 1.248(11) . ?
O44 C95 1.287(9) . ?
O45 C95 1.237(9) . ?
O46 H46 1.0000 . ?
O47 C97 1.284(9) . ?
O48 C99 1.298(9) . ?
O49 C97 1.218(10) . ?
O50 C99 1.232(9) . ?
O51 C101 1.334(10) . ?
O52 C113 1.272(10) . ?
O53 C113 1.253(10) . ?
O54 C115 1.266(9) . ?
O55 C115 1.248(9) . ?
O56 H56 1.0000 . ?
O57 C117 1.295(9) . ?
O58 C119 1.270(9) . ?
O59 C117 1.225(9) . ?
O60 C119 1.262(9) . ?
O61 C121 1.307(10) . ?
O62 C133 1.246(11) . ?
O63 C133 1.256(11) . ?
O64 C135 1.259(9) . ?
O65 C135 1.251(9) . ?
O66 H66 1.0000 . ?
O67 C137 1.285(10) . ?
O68 C139 1.278(9) . ?
O69 C137 1.243(10) . ?
O70 C139 1.260(9) . ?
O71 C141 1.298(11) . ?
O72 C153 1.265(10) . ?
O73 C153 1.246(10) . ?
O74 C155 1.286(10) . ?
O75 C155 1.245(10) . ?
O76 H76 1.0000 . ?
O77 C157 1.298(9) . ?
O78 C159 1.287(9) . ?
O79 C157 1.243(9) . ?
O80 C159 1.260(9) . ?
N1 C7 1.256(13) . ?
N1 C8 1.473(11) . ?
N2 C10 1.467(12) . ?
N2 C11 1.484(14) . ?
N2 C12 1.469(14) . ?
N3 C27 1.276(12) . ?
N3 C28 1.472(12) . ?
N4 C30 1.464(11) . ?
N4 C31 1.477(12) . ?
N4 C32 1.465(13) . ?
N5 C47 1.269(12) . ?
N5 C48 1.451(11) . ?
N6 C50 1.479(11) . ?
N6 C51 1.457(13) . ?
N6 C52 1.474(13) . ?
N7 C67 1.270(13) . ?
N7 C68 1.455(11) . ?
N8 C70 1.480(11) . ?
N8 C71 1.464(12) . ?
N8 C72 1.469(12) . ?
N9 C87 1.274(12) . ?
N9 C88 1.475(11) . ?
N10 C90 1.471(12) . ?
N10 C91 1.491(12) . ?
N10 C92 1.476(12) . ?
N11 C107 1.285(12) . ?
N11 C108 1.465(12) . ?
N12 C110 1.447(11) . ?
N12 C111 1.510(13) . ?
N12 C112 1.469(13) . ?
N13 C127 1.281(13) . ?
N13 C128 1.476(12) . ?
N14 C130 1.494(11) . ?
N14 C131 1.475(13) . ?
N14 C132 1.470(13) . ?
N15 C147 1.272(13) . ?
N15 C148 1.476(12) . ?
N16 C150 1.497(12) . ?
N16 C151 1.435(14) . ?
N16 C152 1.482(14) . ?
C1 C2 1.392(13) . ?
C1 C6 1.424(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(13) . ?
C4 C5 1.360(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(13) . ?
C6 C7 1.474(13) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.552(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.516(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.508(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.528(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.385(12) . ?
C21 C26 1.413(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(13) . ?
C24 C25 1.356(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.422(12) . ?
C26 C27 1.445(13) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.538(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.509(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.504(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.513(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.506(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.515(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.435(12) . ?
C41 C46 1.408(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.357(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(14) . ?
C44 C45 1.351(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(13) . ?
C46 C47 1.466(14) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.530(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.489(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.503(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.520(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.468(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.489(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.408(13) . ?
C61 C66 1.432(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.365(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.402(15) . ?
C64 C65 1.355(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(14) . ?
C66 C67 1.446(13) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.532(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.507(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.540(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.528(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.518(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.500(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.394(12) . ?
C81 C86 1.443(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.365(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(13) . ?
C84 C85 1.360(14) . ?
C85 H85 0.9500 . ?
C85 C86 1.416(12) . ?
C86 C87 1.433(12) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.496(16) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.559(14) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.495(13) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.515(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.524(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.504(11) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C101 C102 1.396(12) . ?
C101 C106 1.418(11) . ?
C102 H102 0.9500 . ?
C102 C103 1.389(13) . ?
C103 H103 0.9500 . ?
C103 C104 1.379(13) . ?
C104 C105 1.364(14) . ?
C105 H105 0.9500 . ?
C105 C106 1.435(13) . ?
C106 C107 1.451(13) . ?
C107 H107 0.9500 . ?
C108 H10F 0.9900 . ?
C108 H10G 0.9900 . ?
C108 C109 1.508(14) . ?
C109 H10H 0.9900 . ?
C109 H10I 0.9900 . ?
C109 C110 1.505(15) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C113 C114 1.512(13) . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C115 C116 1.532(11) . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C117 C118 1.519(12) . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
C119 C120 1.488(11) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 C122 1.430(13) . ?
C121 C126 1.405(12) . ?
C122 H122 0.9500 . ?
C122 C123 1.366(14) . ?
C123 H123 0.9500 . ?
C123 C124 1.385(15) . ?
C124 C125 1.349(16) . ?
C125 H125 0.9500 . ?
C125 C126 1.405(14) . ?
C126 C127 1.428(14) . ?
C127 H127 0.9500 . ?
C128 H12G 0.9900 . ?
C128 H12H 0.9900 . ?
C128 C129 1.490(15) . ?
C129 H12I 0.9900 . ?
C129 H12J 0.9900 . ?
C129 C130 1.506(15) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.520(13) . ?
C134 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C135 C136 1.507(10) . ?
C136 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C137 C138 1.495(12) . ?
C138 H13O 0.9800 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C139 C140 1.498(11) . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 C142 1.432(13) . ?
C141 C146 1.433(13) . ?
C142 H142 0.9500 . ?
C142 C143 1.361(13) . ?
C143 H143 0.9500 . ?
C143 C144 1.412(16) . ?
C144 C145 1.292(16) . ?
C145 H145 0.9500 . ?
C145 C146 1.390(14) . ?
C146 C147 1.462(14) . ?
C147 H147 0.9500 . ?
C148 H14G 0.9900 . ?
C148 H14H 0.9900 . ?
C148 C149 1.513(17) . ?
C149 H14I 0.9900 . ?
C149 H14J 0.9900 . ?
C149 C150 1.475(17) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C153 C154 1.505(14) . ?
C154 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C155 C156 1.509(11) . ?
C156 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C157 C158 1.508(11) . ?
C158 H15O 0.9800 . ?
C158 H15P 0.9800 . ?
C158 H15Q 0.9800 . ?
C159 C160 1.480(11) . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 143.6(7) . . . . ?
Ni1 O1 C1 C6 -40.3(9) . . . . ?
Ni1 O2 C13 O3 3.5(14) . . . . ?
Ni1 O2 C13 C14 -176.1(8) . . . . ?
Ni1 O79 C157 O77 -4.1(14) . . . . ?
Ni1 O79 C157 C158 173.8(8) . . . . ?
Ni1 N1 C7 C6 4.9(14) . . . . ?
Ni1 N1 C8 C9 51.3(11) . . . . ?
Ni1 N2 C10 C9 -57.6(11) . . . . ?
Ni2 O1 C1 C2 12.2(12) . . . . ?
Ni2 O1 C1 C6 -171.8(5) . . . . ?
Ni2 O3 C13 O2 -4.1(14) . . . . ?
Ni2 O3 C13 C14 175.5(8) . . . . ?
Ni2 O4 C15 O5 -23.6(10) . . . . ?
Ni2 O4 C15 C16 153.9(5) . . . . ?
Ni2 O7 C17 O9 165.8(5) . . . . ?
Ni2 O7 C17 C18 -14.0(10) . . . . ?
Ni2 O8 C19 O10 -16.7(10) . . . . ?
Ni2 O8 C19 C20 160.9(5) . . . . ?
Ni3 O5 C15 O4 0.7(10) . . . . ?
Ni3 O5 C15 C16 -176.9(5) . . . . ?
Ni3 O7 C17 O9 -29.0(10) . . . . ?
Ni3 O7 C17 C18 151.2(6) . . . . ?
Ni3 O8 C19 O10 109.4(8) . . . . ?
Ni3 O8 C19 C20 -73.1(8) . . . . ?
Ni3 O14 C35 O15 -107.4(8) . . . . ?
Ni3 O14 C35 C36 75.8(8) . . . . ?
Ni3 O20 C39 O18 3.4(11) . . . . ?
Ni3 O20 C39 C40 -178.7(5) . . . . ?
Ni4 O9 C17 O7 11.0(13) . . . . ?
Ni4 O9 C17 C18 -169.3(7) . . . . ?
Ni4 O11 C21 C22 -142.3(6) . . . . ?
Ni4 O11 C21 C26 40.5(9) . . . . ?
Ni4 O12 C33 O13 -3.1(13) . . . . ?
Ni4 O12 C33 C34 178.4(7) . . . . ?
Ni4 N3 C27 C26 -3.1(13) . . . . ?
Ni4 N3 C28 C29 -53.4(10) . . . . ?
Ni4 N4 C30 C29 57.5(9) . . . . ?
Ni5 O11 C21 C22 -12.3(11) . . . . ?
Ni5 O11 C21 C26 170.6(5) . . . . ?
Ni5 O13 C33 O12 -0.9(13) . . . . ?
Ni5 O13 C33 C34 177.6(7) . . . . ?
Ni5 O14 C35 O15 23.2(11) . . . . ?
Ni5 O14 C35 C36 -153.6(5) . . . . ?
Ni5 O17 C37 O19 -157.8(5) . . . . ?
Ni5 O17 C37 C38 22.1(10) . . . . ?
Ni5 O18 C39 O20 17.4(10) . . . . ?
Ni5 O18 C39 C40 -160.4(6) . . . . ?
Ni6 O15 C35 O14 -3.2(11) . . . . ?
Ni6 O15 C35 C36 173.6(5) . . . . ?
Ni6 O17 C37 O19 35.8(10) . . . . ?
Ni6 O17 C37 C38 -144.3(6) . . . . ?
Ni6 O18 C39 O20 -110.3(7) . . . . ?
Ni6 O18 C39 C40 71.8(9) . . . . ?
Ni6 O24 C55 O25 104.6(8) . . . . ?
Ni6 O24 C55 C56 -76.9(8) . . . . ?
Ni6 O30 C59 O28 -4.4(11) . . . . ?
Ni6 O30 C59 C60 -179.6(6) . . . . ?
Ni7 O19 C37 O17 -29.6(13) . . . . ?
Ni7 O19 C37 C38 150.5(7) . . . . ?
Ni7 O21 C41 C42 145.5(6) . . . . ?
Ni7 O21 C41 C46 -37.6(10) . . . . ?
Ni7 O22 C53 O23 -0.1(13) . . . . ?
Ni7 O22 C53 C54 177.0(7) . . . . ?
Ni7 N5 C47 C46 9.0(14) . . . . ?
Ni7 N5 C48 C49 52.5(11) . . . . ?
Ni7 N6 C50 C49 -58.7(10) . . . . ?
Ni8 O21 C41 C42 15.4(11) . . . . ?
Ni8 O21 C41 C46 -167.7(6) . . . . ?
Ni8 O23 C53 O22 3.0(14) . . . . ?
Ni8 O23 C53 C54 -174.2(7) . . . . ?
Ni8 O24 C55 O25 -25.2(11) . . . . ?
Ni8 O24 C55 C56 153.3(5) . . . . ?
Ni8 O27 C57 O29 166.1(5) . . . . ?
Ni8 O27 C57 C58 -11.8(11) . . . . ?
Ni8 O28 C59 O30 -17.6(10) . . . . ?
Ni8 O28 C59 C60 157.6(6) . . . . ?
Ni9 O25 C55 O24 5.1(11) . . . . ?
Ni9 O25 C55 C56 -173.5(5) . . . . ?
Ni9 O27 C57 O29 -26.4(11) . . . . ?
Ni9 O27 C57 C58 155.6(7) . . . . ?
Ni9 O28 C59 O30 111.3(7) . . . . ?
Ni9 O28 C59 C60 -73.5(9) . . . . ?
Ni9 O34 C75 O35 -104.2(7) . . . . ?
Ni9 O34 C75 C76 76.8(8) . . . . ?
Ni9 O40 C79 O38 1.2(11) . . . . ?
Ni9 O40 C79 C80 178.6(5) . . . . ?
Ni10 O29 C57 O27 9.4(14) . . . . ?
Ni10 O29 C57 C58 -172.6(7) . . . . ?
Ni10 O31 C61 C62 -147.9(7) . . . . ?
Ni10 O31 C61 C66 32.2(11) . . . . ?
Ni10 O32 C73 O33 1.5(14) . . . . ?
Ni10 O32 C73 C74 -177.8(7) . . . . ?
Ni10 N7 C67 C66 -9.2(15) . . . . ?
Ni10 N7 C68 C69 -50.7(11) . . . . ?
Ni10 N8 C70 C69 55.4(10) . . . . ?
Ni11 O31 C61 C62 -12.3(13) . . . . ?
Ni11 O31 C61 C66 167.8(6) . . . . ?
Ni11 O33 C73 O32 -3.2(14) . . . . ?
Ni11 O33 C73 C74 176.2(7) . . . . ?
Ni11 O34 C75 O35 25.4(10) . . . . ?
Ni11 O34 C75 C76 -153.6(5) . . . . ?
Ni11 O37 C77 O39 -165.6(6) . . . . ?
Ni11 O37 C77 C78 15.4(11) . . . . ?
Ni11 O38 C79 O40 19.8(10) . . . . ?
Ni11 O38 C79 C80 -157.7(6) . . . . ?
Ni12 O35 C75 O34 -3.8(10) . . . . ?
Ni12 O35 C75 C76 175.2(5) . . . . ?
Ni12 O37 C77 O39 24.9(11) . . . . ?
Ni12 O37 C77 C78 -154.1(7) . . . . ?
Ni12 O38 C79 O40 -108.0(7) . . . . ?
Ni12 O38 C79 C80 74.5(8) . . . . ?
Ni12 O44 C95 O45 107.5(7) . . . . ?
Ni12 O44 C95 C96 -75.1(8) . . . . ?
Ni12 O50 C99 O48 -5.4(11) . . . . ?
Ni12 O50 C99 C100 178.0(5) . . . . ?
Ni13 O39 C77 O37 -9.1(14) . . . . ?
Ni13 O39 C77 C78 169.9(7) . . . . ?
Ni13 O41 C81 C82 142.6(7) . . . . ?
Ni13 O41 C81 C86 -37.1(9) . . . . ?
Ni13 O42 C93 O43 6.2(13) . . . . ?
Ni13 O42 C93 C94 -174.8(7) . . . . ?
Ni13 N9 C87 C86 10.5(14) . . . . ?
Ni13 N9 C88 C89 47.2(11) . . . . ?
Ni13 N10 C90 C89 -54.4(10) . . . . ?
Ni14 O41 C81 C82 8.9(12) . . . . ?
Ni14 O41 C81 C86 -170.8(5) . . . . ?
Ni14 O43 C93 O42 -8.7(13) . . . . ?
Ni14 O43 C93 C94 172.2(7) . . . . ?
Ni14 O44 C95 O45 -23.8(10) . . . . ?
Ni14 O44 C95 C96 153.7(5) . . . . ?
Ni14 O47 C97 O49 167.3(5) . . . . ?
Ni14 O47 C97 C98 -11.1(10) . . . . ?
Ni14 O48 C99 O50 -15.8(10) . . . . ?
Ni14 O48 C99 C100 160.9(5) . . . . ?
Ni15 O45 C95 O44 0.9(10) . . . . ?
Ni15 O45 C95 C96 -176.5(5) . . . . ?
Ni15 O47 C97 O49 -28.4(11) . . . . ?
Ni15 O47 C97 C98 153.2(6) . . . . ?
Ni15 O48 C99 O50 110.2(8) . . . . ?
Ni15 O48 C99 C100 -73.1(8) . . . . ?
Ni15 O54 C115 O55 -107.3(8) . . . . ?
Ni15 O54 C115 C116 74.1(8) . . . . ?
Ni15 O60 C119 O58 6.7(11) . . . . ?
Ni15 O60 C119 C120 -177.1(6) . . . . ?
Ni16 O49 C97 O47 8.3(14) . . . . ?
Ni16 O49 C97 C98 -173.3(6) . . . . ?
Ni16 O51 C101 C102 -142.7(7) . . . . ?
Ni16 O51 C101 C106 38.9(9) . . . . ?
Ni16 O52 C113 O53 -3.4(13) . . . . ?
Ni16 O52 C113 C114 178.6(8) . . . . ?
Ni16 N11 C107 C106 -4.7(13) . . . . ?
Ni16 N11 C108 C109 -51.2(12) . . . . ?
Ni16 N12 C110 C109 58.6(10) . . . . ?
Ni17 O51 C101 C102 -10.5(12) . . . . ?
Ni17 O51 C101 C106 171.0(6) . . . . ?
Ni17 O53 C113 O52 -0.3(13) . . . . ?
Ni17 O53 C113 C114 177.8(8) . . . . ?
Ni17 O54 C115 O55 23.9(11) . . . . ?
Ni17 O54 C115 C116 -154.6(5) . . . . ?
Ni17 O57 C117 O59 -155.8(6) . . . . ?
Ni17 O57 C117 C118 27.8(10) . . . . ?
Ni17 O58 C119 O60 15.7(11) . . . . ?
Ni17 O58 C119 C120 -160.5(6) . . . . ?
Ni18 O55 C115 O54 -3.9(11) . . . . ?
Ni18 O55 C115 C116 174.6(5) . . . . ?
Ni18 O57 C117 O59 32.5(11) . . . . ?
Ni18 O57 C117 C118 -144.0(6) . . . . ?
Ni18 O58 C119 O60 -112.8(7) . . . . ?
Ni18 O58 C119 C120 71.1(9) . . . . ?
Ni18 O64 C135 O65 107.0(8) . . . . ?
Ni18 O64 C135 C136 -76.7(8) . . . . ?
Ni18 O70 C139 O68 -2.7(11) . . . . ?
Ni18 O70 C139 C140 177.7(6) . . . . ?
Ni19 O59 C117 O57 -31.9(14) . . . . ?
Ni19 O59 C117 C118 144.5(8) . . . . ?
Ni19 O61 C121 C122 147.2(7) . . . . ?
Ni19 O61 C121 C126 -32.9(10) . . . . ?
Ni19 O62 C133 O63 10.8(15) . . . . ?
Ni19 O62 C133 C134 -169.1(8) . . . . ?
Ni19 N13 C127 C126 11.2(14) . . . . ?
Ni19 N13 C128 C129 50.0(11) . . . . ?
Ni19 N14 C130 C129 -53.1(10) . . . . ?
Ni20 O61 C121 C122 13.0(12) . . . . ?
Ni20 O61 C121 C126 -167.1(6) . . . . ?
Ni20 O63 C133 O62 -12.1(15) . . . . ?
Ni20 O63 C133 C134 167.7(7) . . . . ?
Ni20 O64 C135 O65 -23.3(11) . . . . ?
Ni20 O64 C135 C136 153.0(5) . . . . ?
Ni20 O67 C137 O69 168.8(6) . . . . ?
Ni20 O67 C137 C138 -9.3(11) . . . . ?
Ni20 O68 C139 O70 -18.4(10) . . . . ?
Ni20 O68 C139 C140 161.3(6) . . . . ?
Ni21 O65 C135 O64 1.2(11) . . . . ?
Ni21 O65 C135 C136 -175.2(5) . . . . ?
Ni21 O67 C137 O69 -24.3(11) . . . . ?
Ni21 O67 C137 C138 157.7(6) . . . . ?
Ni21 O68 C139 O70 110.5(7) . . . . ?
Ni21 O68 C139 C140 -69.8(9) . . . . ?
Ni21 O74 C155 O75 -106.4(8) . . . . ?
Ni21 O74 C155 C156 73.6(8) . . . . ?
Ni21 O80 C159 O78 1.5(11) . . . . ?
Ni21 O80 C159 C160 -179.4(6) . . . . ?
Ni22 O69 C137 O67 5.4(15) . . . . ?
Ni22 O69 C137 C138 -176.6(7) . . . . ?
Ni22 O71 C141 C142 -147.0(7) . . . . ?
Ni22 O71 C141 C146 35.9(10) . . . . ?
Ni22 O72 C153 O73 -1.3(14) . . . . ?
Ni22 O72 C153 C154 -179.1(8) . . . . ?
Ni22 N15 C147 C146 -14.4(15) . . . . ?
Ni22 N15 C148 C149 -51.7(12) . . . . ?
Ni22 N16 C150 C149 54.9(11) . . . . ?
Ni23 O71 C141 C142 -14.7(13) . . . . ?
Ni23 O71 C141 C146 168.2(6) . . . . ?
Ni23 O73 C153 O72 -0.8(15) . . . . ?
Ni23 O73 C153 C154 177.0(8) . . . . ?
Ni23 O74 C155 O75 25.5(10) . . . . ?
Ni23 O74 C155 C156 -154.5(5) . . . . ?
Ni23 O77 C157 O79 -169.0(5) . . . . ?
Ni23 O77 C157 C158 13.1(11) . . . . ?
Ni23 O78 C159 O80 19.6(10) . . . . ?
Ni23 O78 C159 C160 -159.4(6) . . . . ?
Ni24 O4 C15 O5 107.9(7) . . . . ?
Ni24 O4 C15 C16 -74.5(8) . . . . ?
Ni24 O10 C19 O8 -4.5(11) . . . . ?
Ni24 O10 C19 C20 177.9(5) . . . . ?
Ni24 O75 C155 O74 -2.0(11) . . . . ?
Ni24 O75 C155 C156 177.9(5) . . . . ?
Ni24 O77 C157 O79 23.1(11) . . . . ?
Ni24 O77 C157 C158 -154.7(7) . . . . ?
Ni24 O78 C159 O80 -109.6(7) . . . . ?
Ni24 O78 C159 C160 71.3(9) . . . . ?
F1 C4 C5 C6 179.4(8) . . . . ?
F2 C24 C25 C26 -179.4(8) . . . . ?
F3 C44 C45 C46 179.3(9) . . . . ?
F4 C64 C65 C66 -179.7(11) . . . . ?
F5 C84 C85 C86 -178.7(8) . . . . ?
F6 C104 C105 C106 -179.7(9) . . . . ?
F7 C124 C125 C126 178.3(8) . . . . ?
F8 C144 C145 C146 -179.3(10) . . . . ?
O1 C1 C2 C3 -179.9(8) . . . . ?
O1 C1 C6 C5 -177.5(8) . . . . ?
O1 C1 C6 C7 -1.6(13) . . . . ?
O11 C21 C22 C23 178.9(8) . . . . ?
O11 C21 C26 C25 178.6(7) . . . . ?
O11 C21 C26 C27 3.5(12) . . . . ?
O21 C41 C42 C43 -178.8(8) . . . . ?
O21 C41 C46 C45 177.6(8) . . . . ?
O21 C41 C46 C47 -5.6(13) . . . . ?
O31 C61 C62 C63 -179.9(10) . . . . ?
O31 C61 C66 C65 178.0(10) . . . . ?
O31 C61 C66 C67 6.8(14) . . . . ?
O41 C81 C82 C83 -179.4(8) . . . . ?
O41 C81 C86 C85 -179.2(8) . . . . ?
O41 C81 C86 C87 -1.4(13) . . . . ?
O51 C101 C102 C103 177.8(8) . . . . ?
O51 C101 C106 C105 -179.9(8) . . . . ?
O51 C101 C106 C107 4.7(13) . . . . ?
O61 C121 C122 C123 -178.8(8) . . . . ?
O61 C121 C126 C125 178.6(8) . . . . ?
O61 C121 C126 C127 -7.4(13) . . . . ?
O71 C141 C142 C143 179.0(9) . . . . ?
O71 C141 C146 C145 -179.1(9) . . . . ?
O71 C141 C146 C147 3.5(14) . . . . ?
N1 C8 C9 C10 -65.9(12) . . . . ?
N3 C28 C29 C30 66.7(12) . . . . ?
N5 C48 C49 C50 -66.6(13) . . . . ?
N7 C68 C69 C70 70.0(12) . . . . ?
N9 C88 C89 C90 -70.6(11) . . . . ?
N11 C108 C109 C110 65.0(14) . . . . ?
N13 C128 C129 C130 -72.9(12) . . . . ?
N15 C148 C149 C150 66.8(15) . . . . ?
C1 C2 C3 C4 -3.3(14) . . . . ?
C1 C6 C7 N1 21.8(15) . . . . ?
C2 C1 C6 C5 -1.3(12) . . . . ?
C2 C1 C6 C7 174.7(8) . . . . ?
C2 C3 C4 F1 -177.0(9) . . . . ?
C2 C3 C4 C5 -0.1(16) . . . . ?
C3 C4 C5 C6 2.6(16) . . . . ?
C4 C5 C6 C1 -1.8(13) . . . . ?
C4 C5 C6 C7 -177.9(9) . . . . ?
C5 C6 C7 N1 -162.2(10) . . . . ?
C6 C1 C2 C3 3.9(13) . . . . ?
C7 N1 C8 C9 -133.6(10) . . . . ?
C8 N1 C7 C6 -170.2(9) . . . . ?
C8 C9 C10 N2 73.9(13) . . . . ?
C11 N2 C10 C9 -178.2(10) . . . . ?
C12 N2 C10 C9 66.0(13) . . . . ?
C21 C22 C23 C24 2.5(14) . . . . ?
C21 C26 C27 N3 -25.1(14) . . . . ?
C22 C21 C26 C25 1.4(12) . . . . ?
C22 C21 C26 C27 -173.7(8) . . . . ?
C22 C23 C24 F2 176.8(8) . . . . ?
C22 C23 C24 C25 1.8(15) . . . . ?
C23 C24 C25 C26 -4.3(15) . . . . ?
C24 C25 C26 C21 2.7(14) . . . . ?
C24 C25 C26 C27 177.9(9) . . . . ?
C25 C26 C27 N3 159.9(9) . . . . ?
C26 C21 C22 C23 -3.9(12) . . . . ?
C27 N3 C28 C29 131.7(9) . . . . ?
C28 N3 C27 C26 171.8(9) . . . . ?
C28 C29 C30 N4 -73.0(12) . . . . ?
C31 N4 C30 C29 177.7(8) . . . . ?
C32 N4 C30 C29 -67.8(11) . . . . ?
C41 C42 C43 C44 -2.0(13) . . . . ?
C41 C46 C47 N5 22.6(15) . . . . ?
C42 C41 C46 C45 -5.4(13) . . . . ?
C42 C41 C46 C47 171.5(8) . . . . ?
C42 C43 C44 F3 179.4(8) . . . . ?
C42 C43 C44 C45 1.1(15) . . . . ?
C43 C44 C45 C46 -2.5(15) . . . . ?
C44 C45 C46 C41 4.7(14) . . . . ?
C44 C45 C46 C47 -172.3(9) . . . . ?
C45 C46 C47 N5 -160.5(10) . . . . ?
C46 C41 C42 C43 4.1(12) . . . . ?
C47 N5 C48 C49 -126.7(10) . . . . ?
C48 N5 C47 C46 -171.8(9) . . . . ?
C48 C49 C50 N6 73.9(12) . . . . ?
C51 N6 C50 C49 -178.3(8) . . . . ?
C52 N6 C50 C49 65.4(12) . . . . ?
C61 C62 C63 C64 1.6(18) . . . . ?
C61 C66 C67 N7 -20.1(17) . . . . ?
C62 C61 C66 C65 -1.9(15) . . . . ?
C62 C61 C66 C67 -173.1(9) . . . . ?
C62 C63 C64 F4 177.9(12) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C64 C65 C66 C61 2.0(18) . . . . ?
C64 C65 C66 C67 173.6(11) . . . . ?
C65 C66 C67 N7 168.3(11) . . . . ?
C66 C61 C62 C63 0.1(15) . . . . ?
C67 N7 C68 C69 128.9(10) . . . . ?
C68 N7 C67 C66 171.2(10) . . . . ?
C68 C69 C70 N8 -76.1(11) . . . . ?
C71 N8 C70 C69 175.7(8) . . . . ?
C72 N8 C70 C69 -69.5(11) . . . . ?
C81 C82 C83 C84 -0.2(15) . . . . ?
C81 C86 C87 N9 16.2(15) . . . . ?
C82 C81 C86 C85 1.0(12) . . . . ?
C82 C81 C86 C87 178.8(8) . . . . ?
C82 C83 C84 F5 -179.9(8) . . . . ?
C82 C83 C84 C85 -1.6(15) . . . . ?
C83 C84 C85 C86 3.0(15) . . . . ?
C84 C85 C86 C81 -2.7(13) . . . . ?
C84 C85 C86 C87 179.4(9) . . . . ?
C85 C86 C87 N9 -165.9(10) . . . . ?
C86 C81 C82 C83 0.4(13) . . . . ?
C87 N9 C88 C89 -128.3(10) . . . . ?
C88 N9 C87 C86 -174.0(9) . . . . ?
C88 C89 C90 N10 77.9(12) . . . . ?
C91 N10 C90 C89 -176.9(9) . . . . ?
C92 N10 C90 C89 71.4(11) . . . . ?
C101 C102 C103 C104 3.5(14) . . . . ?
C101 C106 C107 N11 -24.3(15) . . . . ?
C102 C101 C106 C105 1.6(12) . . . . ?
C102 C101 C106 C107 -173.8(8) . . . . ?
C102 C103 C104 F6 177.7(9) . . . . ?
C102 C103 C104 C105 -1.1(16) . . . . ?
C103 C104 C105 C106 -0.9(16) . . . . ?
C104 C105 C106 C101 0.6(14) . . . . ?
C104 C105 C106 C107 176.2(9) . . . . ?
C105 C106 C107 N11 160.3(9) . . . . ?
C106 C101 C102 C103 -3.7(13) . . . . ?
C107 N11 C108 C109 132.1(10) . . . . ?
C108 N11 C107 C106 172.0(9) . . . . ?
C108 C109 C110 N12 -73.0(13) . . . . ?
C111 N12 C110 C109 176.8(8) . . . . ?
C112 N12 C110 C109 -65.7(11) . . . . ?
C121 C122 C123 C124 -1.0(14) . . . . ?
C121 C126 C127 N13 19.7(16) . . . . ?
C122 C121 C126 C125 -1.5(13) . . . . ?
C122 C121 C126 C127 172.5(8) . . . . ?
C122 C123 C124 F7 -178.6(9) . . . . ?
C122 C123 C124 C125 1.0(15) . . . . ?
C123 C124 C125 C126 -1.2(15) . . . . ?
C124 C125 C126 C121 1.6(14) . . . . ?
C124 C125 C126 C127 -172.8(9) . . . . ?
C125 C126 C127 N13 -166.0(10) . . . . ?
C126 C121 C122 C123 1.3(13) . . . . ?
C127 N13 C128 C129 -125.3(10) . . . . ?
C128 N13 C127 C126 -173.5(9) . . . . ?
C128 C129 C130 N14 78.5(11) . . . . ?
C131 N14 C130 C129 -173.1(9) . . . . ?
C132 N14 C130 C129 71.4(12) . . . . ?
C141 C142 C143 C144 1.3(16) . . . . ?
C141 C146 C147 N15 -15.6(16) . . . . ?
C142 C141 C146 C145 3.6(13) . . . . ?
C142 C141 C146 C147 -173.9(9) . . . . ?
C142 C143 C144 F8 179.4(10) . . . . ?
C142 C143 C144 C145 1.6(18) . . . . ?
C143 C144 C145 C146 -1.6(19) . . . . ?
C144 C145 C146 C141 -1.1(17) . . . . ?
C144 C145 C146 C147 176.4(11) . . . . ?
C145 C146 C147 N15 166.8(11) . . . . ?
C146 C141 C142 C143 -3.7(14) . . . . ?
C147 N15 C148 C149 126.8(11) . . . . ?
C148 N15 C147 C146 167.1(10) . . . . ?
C148 C149 C150 N16 -73.1(14) . . . . ?
C151 N16 C150 C149 175.0(10) . . . . ?
C152 N16 C150 C149 -68.2(12) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.001 -0.010 0.001 12176 2511 '40 C6H14,12 CH2Cl2'
2 0.900 0.224 0.742 52 6 '0.5 H2O'
3 0.400 0.276 0.242 52 6 '0.5 H2O'
4 0.600 0.724 0.758 52 6 '0.5 H2O'
5 0.100 0.776 0.258 52 6 '0.5 H2O'
