#------------------------------------------------------------------------------
#$Date: 2021-07-15 13:02:08 +0300 (Thu, 15 Jul 2021) $
#$Revision: 267562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564176.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_1564176
loop_
_publ_author_name
'Farwa, Ume'
'Pait, Moumita'
'Ryu, Ji Yeon'
'Byun, Yong Min'
'Lee, Seul Gi'
'Jeong, Seung Hoo'
'Singh, Ovender'
'Singh, Neetu'
'Park, Hyoung-Ryun'
'Lee, Junseong'
_publ_section_title
;
 Multinuclear nickel(II) complexes with chiral schiff base ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119798
_journal_paper_doi               10.1016/j.ica.2020.119798
_journal_volume                  511
_journal_year                    2020
_chemical_formula_sum            'C105.48 H139.19 Cl2.5 N6 Na1.5 Ni6 O37.75'
_chemical_formula_weight         2570.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7935(4)
_cell_length_b                   20.7861(6)
_cell_length_c                   41.1035(12)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.922
_cell_measurement_theta_min      2.593
_cell_volume                     12639.3(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0713
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            88788
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_min         1.761
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             5372
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 6166 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1666
_refine_ls_number_reflns         22862
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          2.234
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                16966
_reflns_number_total             22862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex3.cif
_cod_data_source_block           pait09-1
_cod_original_formula_sum        'C105.48 H139.19 Cl2.50 N6 Na1.50 Ni6 O37.75'
_cod_database_code               1564176
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O31-O32
 2.2 with sigma of 0.02
 C111-O45
 1.35 with sigma of 0.02
 O46-C113
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9A) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O32) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C107) \\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C105) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C103) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O31) \\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C68) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O40) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O45) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C113) \\sim Ueq, Uanis(Na2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C111) \\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: O40(0.75) H40(0.75) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5)
 H9A(0.5) H9B(0.5) H9C(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) C9A(0.5)
 H9AA(0.5) H9AB(0.5) H9AC(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 C68(0.33333) H68A(0.33333) H68B(0.33333) H68C(0.33333) C69(0.33333)
 H69A(0.33333) H69B(0.33333) H69C(0.33333) C70(0.33333) H70A(0.33333)
 H70B(0.33333) H70C(0.33333) C68A(0.66) H68D(0.66) H68E(0.66) H68F(0.66)
 C69A(0.66) H69D(0.66) H69E(0.66) H69F(0.66) C70A(0.66) H70D(0.66) H70E(0.66)
 H70F(0.66) O34(0.75) H34(0.75) O33(0.75) H33A(0.75) C101(0.75) H10J(0.75)
 H10K(0.75) H10L(0.75) O35(0.5) H35A(0.5) O36(0.5) H36(0.5) O39(0.5) H39(0.5)
 C104(0.5) H10P(0.5) H10Q(0.5) H10R(0.5) C107(0.25) H10S(0.25) H10T(0.25)
 H10U(0.25) O41(0.5) H41A(0.5) C109(0.5) H10V(0.5) H10W(0.5) H10X(0.5) O37(0.5)
 H37(0.5) C105(0.5) H10Y(0.5) H(0.5) HA(0.5) C103(0.5) H10M(0.5) H10N(0.5)
 H10O(0.5) C10A(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C112(0.75) H11D(0.75)
 H11E(0.75) H11F(0.75) C108(0.75) H10G(0.75) H10H(0.75) H10I(0.75) Na1(0.75)
 Cl1(0.5) O30(0.5) O29(0.5) O32(0.5) O31(0.5) O45(0.75) H45(0.75) C111(0.75)
 H11G(0.75) H11H(0.75) H11I(0.75) O46(0.25) H46(0.25) C113(0.25) H11J(0.25)
 H11K(0.25) H11L(0.25) Na4(0.5) Na2(0.125) Na3(0.125)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13), C22(H22), C23(H23), C42(H42), C43(H43), C52(H52),
 C53(H53), C72(H72), C73(H73), C82(H82), C83(H83)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C24(H24A,H24B), C44(H44A,H44B), C54(H54A,H54B), C74(H74A,
 H74B), C84(H84A,H84B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C35(H35), C41(H41), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C57(H57), C58(H58), C59(H59),
 C63(H63), C65(H65), C71(H71), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81),
  C87(H87), C88(H88), C89(H89), C90(H90)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC),
 C10(H10A,H10B,H10C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C),
 C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C110(H11A,H11B,
 H11C), C1AA(H1AA,H1AB,H1AC), C101(H10J,H10K,H10L), C104(H10P,H10Q,H10R),
 C107(H10S,H10T,H10U), C109(H10V,H10W,H10X), C105(H10Y,H,HA), C103(H10M,H10N,
 H10O), C10A(H10D,H10E,H10F), C112(H11D,H11E,H11F), C108(H10G,H10H,H10I),
 C111(H11G,H11H,H11I), C113(H11J,H11K,H11L)
5.e Idealised tetrahedral OH refined as rotating group:
 O40(H40), O43(H43A), O42(H42A), O34(H34), O33(H33A), O35(H35A), O36(H36),
 O39(H39), O41(H41A), O37(H37), O45(H45), O46(H46)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.90528(7) 0.45857(6) 0.14556(3) 0.0297(3) Uani 1 1 d . . . . .
Ni2 Ni 0.85722(7) 0.51564(6) 0.07860(2) 0.0235(3) Uani 1 1 d . . . . .
Ni3 Ni 0.66511(7) 0.49114(6) 0.07004(2) 0.0242(3) Uani 1 1 d . . . . .
Ni4 Ni 0.56693(7) 0.60296(6) 0.10450(3) 0.0244(3) Uani 1 1 d . . . . .
Ni5 Ni 0.56753(7) 0.57147(6) 0.17360(3) 0.0248(3) Uani 1 1 d . . . . .
Ni6 Ni 0.75160(8) 0.61811(7) 0.19952(3) 0.0308(3) Uani 1 1 d . . . . .
O40 O 0.7954(6) 0.5238(7) 0.2867(2) 0.061(3) Uani 0.75 1 d . U P . .
H40 H 0.7598 0.5076 0.3003 0.091 Uiso 0.75 1 calc GR . P . .
O1 O 0.8136(4) 0.5249(3) 0.12753(13) 0.0246(14) Uani 1 1 d . . . . .
O2 O 0.6761(4) 0.5460(3) 0.11072(13) 0.0258(14) Uani 1 1 d . . . . .
O3 O 0.7075(4) 0.5584(3) 0.16281(12) 0.0241(14) Uani 1 1 d . . . . .
O4 O 0.9545(4) 0.4630(3) 0.10056(14) 0.0282(15) Uani 1 1 d . . . . .
O5 O 0.8706(4) 0.4515(4) 0.19294(14) 0.0419(18) Uani 1 1 d . . . . .
O6 O 0.7600(4) 0.5596(3) 0.05124(12) 0.0243(14) Uani 1 1 d . . . . .
O7 O 0.5584(4) 0.5500(3) 0.06405(13) 0.0251(14) Uani 1 1 d . . . . .
O8 O 0.7743(4) 0.4336(3) 0.07217(13) 0.0281(15) Uani 1 1 d . . . . .
O9 O 0.5657(4) 0.6559(3) 0.14538(14) 0.0262(14) Uani 1 1 d . . . . .
O10 O 0.6211(4) 0.6187(3) 0.21187(13) 0.0305(16) Uani 1 1 d . . . . .
O11 O 0.5016(3) 0.5336(3) 0.13485(14) 0.0249(14) Uani 1 1 d . . . . .
O12 O 0.8863(4) 0.6220(4) 0.19191(14) 0.0352(17) Uani 1 1 d . . . . .
O13 O 0.8090(5) 0.3927(4) 0.13085(16) 0.0431(18) Uani 1 1 d . . . . .
O14 O 0.9854(4) 0.5456(4) 0.15324(15) 0.0349(18) Uani 1 1 d . . . . .
O15 O 0.9353(4) 0.5987(3) 0.09444(14) 0.0300(15) Uani 1 1 d . . . . .
O16 O 0.5853(5) 0.4382(4) 0.10420(17) 0.0376(18) Uani 1 1 d . . . . .
O17 O 0.6722(4) 0.6566(3) 0.08078(15) 0.0316(15) Uani 1 1 d . . . . .
O18 O 0.5947(4) 0.4842(3) 0.20258(14) 0.0329(15) Uani 1 1 d . . . . .
O19 O 0.7255(4) 0.6888(3) 0.16536(16) 0.0364(17) Uani 1 1 d . . . . .
O20 O 0.7608(4) 0.5275(3) 0.22487(14) 0.0363(17) Uani 1 1 d . . . . .
N1 N 0.4471(5) 0.5744(4) 0.19424(16) 0.0271(17) Uani 1 1 d . . . . .
N2 N 0.6328(5) 0.4414(4) 0.03103(16) 0.0259(18) Uani 1 1 d . . . . .
N3 N 0.4646(5) 0.6561(4) 0.09031(17) 0.0245(17) Uani 1 1 d . . . . .
N4 N 0.7858(5) 0.6662(4) 0.23919(18) 0.037(2) Uani 1 1 d . . . . .
N5 N 1.0039(5) 0.4006(4) 0.15961(19) 0.038(2) Uani 1 1 d . . . . .
N6 N 0.9270(5) 0.5128(4) 0.03776(16) 0.0246(16) Uani 1 1 d . . . . .
C1 C 1.0225(5) 0.4313(5) 0.0875(2) 0.024(2) Uani 1 1 d . . . . .
C2 C 1.0764(6) 0.3904(5) 0.1070(2) 0.033(2) Uani 1 1 d . . . . .
C3 C 1.1513(6) 0.3576(5) 0.0927(3) 0.038(3) Uani 1 1 d . . . . .
H3 H 1.1882 0.3312 0.1062 0.046 Uiso 1 1 calc R . . . .
C4 C 1.1719(6) 0.3627(5) 0.0603(2) 0.033(2) Uani 1 1 d . . . . .
C5 C 1.1180(6) 0.4022(5) 0.0419(2) 0.037(2) Uani 1 1 d . . . . .
H5 H 1.1326 0.4071 0.0195 0.044 Uiso 1 1 calc R . . . .
C6 C 1.0425(6) 0.4360(5) 0.0538(2) 0.027(2) Uani 1 1 d . . . . .
C7 C 1.2528(7) 0.3253(6) 0.0452(3) 0.044(3) Uani 1 1 d . . . . .
C8 C 1.3197(17) 0.2993(13) 0.0734(7) 0.030(6) Uani 0.5 1 d . U P A 1
H8A H 1.3457 0.3359 0.0851 0.046 Uiso 0.5 1 calc GR . P A 1
H8B H 1.3684 0.2739 0.0635 0.046 Uiso 0.5 1 calc GR . P A 1
H8C H 1.2856 0.2722 0.0886 0.046 Uiso 0.5 1 calc GR . P A 1
C9 C 1.3141(19) 0.3796(16) 0.0281(8) 0.078(9) Uani 0.5 1 d . U P A 1
H9A H 1.2981 0.3826 0.0050 0.118 Uiso 0.5 1 calc GR . P A 1
H9B H 1.3780 0.3680 0.0302 0.118 Uiso 0.5 1 calc GR . P A 1
H9C H 1.3033 0.4212 0.0386 0.118 Uiso 0.5 1 calc GR . P A 1
C8A C 1.328(3) 0.3276(19) 0.0650(8) 0.073(12) Uani 0.5 1 d . U P A 2
H8AA H 1.3484 0.3723 0.0671 0.109 Uiso 0.5 1 calc GR . P A 2
H8AB H 1.3765 0.3017 0.0554 0.109 Uiso 0.5 1 calc GR . P A 2
H8AC H 1.3127 0.3106 0.0865 0.109 Uiso 0.5 1 calc GR . P A 2
C9A C 1.2777(19) 0.3513(15) 0.0100(7) 0.069(9) Uani 0.5 1 d . U P A 2
H9AA H 1.2291 0.3405 -0.0053 0.103 Uiso 0.5 1 calc GR . P A 2
H9AB H 1.3342 0.3314 0.0027 0.103 Uiso 0.5 1 calc GR . P A 2
H9AC H 1.2853 0.3981 0.0108 0.103 Uiso 0.5 1 calc GR . P A 2
C10 C 1.225(2) 0.2715(18) 0.0281(8) 0.054(10) Uani 0.5 1 d . U P A 1
H10A H 1.2760 0.2421 0.0252 0.082 Uiso 0.5 1 calc GR . P A 1
H10B H 1.2018 0.2846 0.0068 0.082 Uiso 0.5 1 calc GR . P A 1
H10C H 1.1767 0.2497 0.0402 0.082 Uiso 0.5 1 calc GR . P A 1
C11 C 1.0670(7) 0.3791(5) 0.1416(2) 0.042(3) Uani 1 1 d . . . . .
H11 H 1.1119 0.3532 0.1518 0.050 Uiso 1 1 calc R . . . .
C12 C 1.0000(7) 0.3817(6) 0.1941(2) 0.050(3) Uani 1 1 d . . . . .
H12 H 1.0626 0.3805 0.2033 0.060 Uiso 1 1 calc R . . . .
C13 C 0.9422(7) 0.4271(7) 0.2138(2) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.9792 0.4630 0.2230 0.067 Uiso 1 1 calc R . . . .
C14 C 0.9001(9) 0.3874(8) 0.2405(3) 0.068(4) Uani 1 1 d . . . . .
H14A H 0.9384 0.3872 0.2603 0.082 Uiso 1 1 calc R . . . .
H14B H 0.8392 0.4036 0.2463 0.082 Uiso 1 1 calc R . . . .
C15 C 0.8950(8) 0.3226(10) 0.2257(3) 0.080(6) Uani 1 1 d . . . . .
C16 C 0.9545(7) 0.3180(8) 0.1996(3) 0.063(4) Uani 1 1 d . . . . .
C17 C 0.8436(10) 0.2692(9) 0.2347(4) 0.085(5) Uani 1 1 d . . . . .
H17 H 0.8036 0.2713 0.2528 0.102 Uiso 1 1 calc R . . . .
C18 C 0.8516(11) 0.2149(9) 0.2175(4) 0.086(5) Uani 1 1 d . U . . .
H18 H 0.8136 0.1794 0.2224 0.103 Uiso 1 1 calc R . . . .
C19 C 0.9135(11) 0.2097(9) 0.1930(4) 0.094(5) Uani 1 1 d . U . . .
H19 H 0.9213 0.1695 0.1823 0.113 Uiso 1 1 calc R . . . .
C20 C 0.9657(9) 0.2623(7) 0.1832(3) 0.065(4) Uani 1 1 d . . . . .
H20 H 1.0073 0.2590 0.1656 0.078 Uiso 1 1 calc R . . . .
C21 C 0.9962(6) 0.4782(5) 0.0315(2) 0.029(2) Uani 1 1 d . . . . .
H21 H 1.0195 0.4805 0.0100 0.035 Uiso 1 1 calc R . . . .
C22 C 0.8853(6) 0.5530(5) 0.0125(2) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.8982 0.5339 -0.0094 0.034 Uiso 1 1 calc R . . . .
C23 C 0.7809(6) 0.5575(5) 0.01742(19) 0.026(2) Uani 1 1 d . . . . .
H23 H 0.7498 0.5204 0.0067 0.032 Uiso 1 1 calc R . . . .
C24 C 0.7562(6) 0.6205(5) 0.0007(2) 0.031(2) Uani 1 1 d . . . . .
H24A H 0.7437 0.6135 -0.0227 0.037 Uiso 1 1 calc R . . . .
H24B H 0.7024 0.6403 0.0110 0.037 Uiso 1 1 calc R . . . .
C25 C 0.8388(6) 0.6621(5) 0.0054(2) 0.030(2) Uani 1 1 d . . . . .
C26 C 0.9125(6) 0.6230(5) 0.01237(19) 0.029(2) Uani 1 1 d . . . . .
C27 C 0.8482(7) 0.7275(5) 0.0038(2) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.7985 0.7542 -0.0018 0.041 Uiso 1 1 calc R . . . .
C28 C 0.9327(8) 0.7539(5) 0.0106(2) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.9400 0.7993 0.0105 0.052 Uiso 1 1 calc R . . . .
C29 C 1.0055(7) 0.7156(6) 0.0174(2) 0.041(3) Uani 1 1 d . . . . .
H29 H 1.0627 0.7347 0.0214 0.049 Uiso 1 1 calc R . . . .
C30 C 0.9971(6) 0.6497(5) 0.0184(2) 0.034(2) Uani 1 1 d . . . . .
H30 H 1.0477 0.6231 0.0232 0.041 Uiso 1 1 calc R . . . .
C31 C 0.4965(5) 0.5487(5) 0.0411(2) 0.025(2) Uani 1 1 d . . . . .
C32 C 0.4981(6) 0.5039(5) 0.0152(2) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.4313(6) 0.5055(5) -0.0087(2) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.4350 0.4755 -0.0261 0.041 Uiso 1 1 calc R . . . .
C34 C 0.3591(6) 0.5491(5) -0.0085(2) 0.032(2) Uani 1 1 d . . . . .
C35 C 0.3591(6) 0.5918(4) 0.0178(2) 0.027(2) Uani 1 1 d . . . . .
H35 H 0.3101 0.6212 0.0193 0.032 Uiso 1 1 calc R . . . .
C36 C 0.4239(6) 0.5949(4) 0.0415(2) 0.027(2) Uani 1 1 d . . . . .
C37 C 0.2826(6) 0.5484(5) -0.0334(2) 0.035(2) Uani 1 1 d . . . . .
C38 C 0.2951(8) 0.4926(8) -0.0582(3) 0.085(5) Uani 1 1 d . . . . .
H38A H 0.3446 0.5030 -0.0731 0.128 Uiso 1 1 calc GR . . . .
H38B H 0.2391 0.4867 -0.0706 0.128 Uiso 1 1 calc GR . . . .
H38C H 0.3094 0.4528 -0.0465 0.128 Uiso 1 1 calc GR . . . .
C39 C 0.2787(10) 0.6130(7) -0.0494(4) 0.090(6) Uani 1 1 d . . . . .
H39A H 0.2587 0.6453 -0.0336 0.135 Uiso 1 1 calc GR . . . .
H39B H 0.2361 0.6116 -0.0676 0.135 Uiso 1 1 calc GR . . . .
H39C H 0.3389 0.6246 -0.0575 0.135 Uiso 1 1 calc GR . . . .
C40 C 0.1947(7) 0.5382(7) -0.0165(3) 0.059(4) Uani 1 1 d . . . . .
H40A H 0.1966 0.4976 -0.0044 0.088 Uiso 1 1 calc GR . . . .
H40B H 0.1459 0.5365 -0.0326 0.088 Uiso 1 1 calc GR . . . .
H40C H 0.1837 0.5738 -0.0014 0.088 Uiso 1 1 calc GR . . . .
C41 C 0.5656(6) 0.4535(5) 0.0111(2) 0.031(2) Uani 1 1 d . . . . .
H41 H 0.5605 0.4271 -0.0077 0.037 Uiso 1 1 calc R . . . .
C42 C 0.6956(6) 0.3876(5) 0.0246(2) 0.028(2) Uani 1 1 d . . . . .
H42 H 0.7074 0.3847 0.0007 0.034 Uiso 1 1 calc R . . . .
C43 C 0.7876(6) 0.3977(5) 0.0431(2) 0.029(2) Uani 1 1 d . . . . .
H43 H 0.8327 0.4194 0.0287 0.034 Uiso 1 1 calc R . . . .
C44 C 0.8173(6) 0.3289(5) 0.0507(2) 0.038(3) Uani 1 1 d . . . . .
H44A H 0.8565 0.3120 0.0332 0.045 Uiso 1 1 calc R . . . .
H44B H 0.8512 0.3275 0.0715 0.045 Uiso 1 1 calc R . . . .
C45 C 0.7322(7) 0.2904(5) 0.0532(2) 0.037(3) Uani 1 1 d . . . . .
C46 C 0.6616(6) 0.3234(5) 0.0369(2) 0.033(2) Uani 1 1 d . U . . .
C47 C 0.7175(8) 0.2291(5) 0.0650(3) 0.045(3) Uani 1 1 d . . . . .
H47 H 0.7648 0.2055 0.0750 0.054 Uiso 1 1 calc R . . . .
C48 C 0.6326(9) 0.2034(6) 0.0618(3) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.6215 0.1621 0.0709 0.064 Uiso 1 1 calc R . . . .
C49 C 0.5619(8) 0.2347(6) 0.0460(3) 0.054(3) Uani 1 1 d . . . . .
H49 H 0.5048 0.2144 0.0436 0.065 Uiso 1 1 calc R . . . .
C50 C 0.5764(7) 0.2948(6) 0.0340(3) 0.044(3) Uani 1 1 d . . . . .
H50 H 0.5286 0.3174 0.0236 0.053 Uiso 1 1 calc R . . . .
C51 C 0.4136(6) 0.6444(5) 0.0659(2) 0.027(2) Uani 1 1 d . . . . .
H51 H 0.3625 0.6716 0.0635 0.033 Uiso 1 1 calc R . . . .
C52 C 0.4434(6) 0.7072(5) 0.1134(2) 0.028(2) Uani 1 1 d . . . . .
H52 H 0.3762 0.7102 0.1158 0.034 Uiso 1 1 calc R . . . .
C53 C 0.4857(6) 0.6945(5) 0.1475(2) 0.029(2) Uani 1 1 d . . . . .
H53 H 0.4403 0.6723 0.1615 0.035 Uiso 1 1 calc R . . . .
C54 C 0.5060(7) 0.7610(5) 0.1616(2) 0.036(2) Uani 1 1 d . . . . .
H54A H 0.4557 0.7760 0.1756 0.043 Uiso 1 1 calc R . . . .
H54B H 0.5624 0.7604 0.1746 0.043 Uiso 1 1 calc R . . . .
C55 C 0.5161(6) 0.8039(5) 0.1317(2) 0.033(2) Uani 1 1 d . . . . .
C56 C 0.4803(6) 0.7734(5) 0.1045(2) 0.028(2) Uani 1 1 d . . . . .
C57 C 0.5512(7) 0.8650(5) 0.1298(2) 0.039(3) Uani 1 1 d . . . . .
H57 H 0.5774 0.8849 0.1483 0.047 Uiso 1 1 calc R . . . .
C58 C 0.5477(7) 0.8973(5) 0.1000(3) 0.047(3) Uani 1 1 d . . . . .
H58 H 0.5707 0.9399 0.0982 0.056 Uiso 1 1 calc R . . . .
C59 C 0.5098(7) 0.8664(5) 0.0724(2) 0.039(3) Uani 1 1 d . . . . .
H59 H 0.5074 0.8889 0.0523 0.047 Uiso 1 1 calc R . . . .
C60 C 0.4760(7) 0.8040(5) 0.0740(2) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.5851(6) 0.6328(5) 0.2401(2) 0.029(2) Uani 1 1 d . . . . .
C62 C 0.4917(6) 0.6224(5) 0.2459(2) 0.030(2) Uani 1 1 d . . . . .
C63 C 0.4564(7) 0.6359(5) 0.2768(2) 0.040(3) Uani 1 1 d . . . . .
H63 H 0.3937 0.6286 0.2801 0.049 Uiso 1 1 calc R . . . .
C64 C 0.5065(7) 0.6594(6) 0.3031(2) 0.043(3) Uani 1 1 d . . . . .
C65 C 0.5961(7) 0.6673(5) 0.2966(2) 0.041(3) Uani 1 1 d . . . . .
H65 H 0.6335 0.6814 0.3140 0.050 Uiso 1 1 calc R . . . .
C66 C 0.6388(7) 0.6564(5) 0.2660(2) 0.037(2) Uani 1 1 d . . . . .
C67 C 0.4643(7) 0.6694(6) 0.3371(3) 0.044(3) Uani 1 1 d . . . . .
C68 C 0.354(3) 0.667(2) 0.3339(8) 0.055(10) Uani 0.3333 1 d . U P B 1
H68A H 0.3280 0.7069 0.3424 0.082 Uiso 0.3333 1 calc GR . P B 1
H68B H 0.3306 0.6303 0.3464 0.082 Uiso 0.3333 1 calc GR . P B 1
H68C H 0.3372 0.6619 0.3109 0.082 Uiso 0.3333 1 calc GR . P B 1
C69 C 0.491(4) 0.736(2) 0.3491(11) 0.079(13) Uani 0.3333 1 d . U P B 1
H69A H 0.5542 0.7439 0.3436 0.118 Uiso 0.3333 1 calc GR . P B 1
H69B H 0.4829 0.7377 0.3727 0.118 Uiso 0.3333 1 calc GR . P B 1
H69C H 0.4524 0.7680 0.3387 0.118 Uiso 0.3333 1 calc GR . P B 1
C70 C 0.494(4) 0.626(3) 0.3582(12) 0.079(14) Uani 0.3333 1 d . U P B 1
H70A H 0.5597 0.6272 0.3594 0.118 Uiso 0.3333 1 calc GR . P B 1
H70B H 0.4747 0.5827 0.3509 0.118 Uiso 0.3333 1 calc GR . P B 1
H70C H 0.4680 0.6344 0.3797 0.118 Uiso 0.3333 1 calc GR . P B 1
C68A C 0.3875(15) 0.7194(12) 0.3343(4) 0.067(6) Uani 0.66 1 d . . P B 2
H68D H 0.4110 0.7589 0.3244 0.100 Uiso 0.66 1 calc GR . P B 2
H68E H 0.3638 0.7292 0.3560 0.100 Uiso 0.66 1 calc GR . P B 2
H68F H 0.3388 0.7019 0.3207 0.100 Uiso 0.66 1 calc GR . P B 2
C69A C 0.5377(14) 0.6935(12) 0.3622(4) 0.059(5) Uani 0.66 1 d . . P B 2
H69D H 0.5848 0.6606 0.3646 0.089 Uiso 0.66 1 calc GR . P B 2
H69E H 0.5091 0.7013 0.3833 0.089 Uiso 0.66 1 calc GR . P B 2
H69F H 0.5649 0.7335 0.3542 0.089 Uiso 0.66 1 calc GR . P B 2
C70A C 0.4305(18) 0.6060(11) 0.3492(4) 0.075(7) Uani 0.66 1 d . . P B 2
H70D H 0.3818 0.5908 0.3349 0.112 Uiso 0.66 1 calc GR . P B 2
H70E H 0.4075 0.6109 0.3714 0.112 Uiso 0.66 1 calc GR . P B 2
H70F H 0.4801 0.5748 0.3490 0.112 Uiso 0.66 1 calc GR . P B 2
C71 C 0.4284(6) 0.5957(5) 0.2226(2) 0.030(2) Uani 1 1 d . . . . .
H71 H 0.3668 0.5938 0.2291 0.036 Uiso 1 1 calc R . . . .
C72 C 0.3774(6) 0.5426(5) 0.1748(2) 0.029(2) Uani 1 1 d . . . . .
H72 H 0.3185 0.5658 0.1771 0.035 Uiso 1 1 calc R . . . .
C73 C 0.4060(5) 0.5389(5) 0.1377(2) 0.030(2) Uani 1 1 d . . . . .
H73 H 0.3837 0.5776 0.1257 0.036 Uiso 1 1 calc R . . . .
C74 C 0.3554(6) 0.4784(5) 0.1264(2) 0.033(2) Uani 1 1 d . . . . .
H74A H 0.2936 0.4894 0.1190 0.040 Uiso 1 1 calc R . . . .
H74B H 0.3880 0.4571 0.1084 0.040 Uiso 1 1 calc R . . . .
C75 C 0.3523(6) 0.4360(5) 0.1558(2) 0.035(2) Uani 1 1 d . . . . .
C76 C 0.3663(6) 0.4725(5) 0.1839(2) 0.031(2) Uani 1 1 d . . . . .
C77 C 0.3369(7) 0.3706(6) 0.1589(3) 0.046(3) Uani 1 1 d . . . . .
H77 H 0.3257 0.3451 0.1402 0.055 Uiso 1 1 calc R . . . .
C78 C 0.3379(7) 0.3426(6) 0.1893(3) 0.051(3) Uani 1 1 d . . . . .
H78 H 0.3285 0.2976 0.1912 0.061 Uiso 1 1 calc R . . . .
C79 C 0.3527(7) 0.3796(6) 0.2176(3) 0.051(3) Uani 1 1 d . . . . .
H79 H 0.3537 0.3598 0.2384 0.062 Uiso 1 1 calc R . . . .
C80 C 0.3658(6) 0.4456(5) 0.2144(2) 0.038(3) Uani 1 1 d . . . . .
H80 H 0.3743 0.4717 0.2331 0.046 Uiso 1 1 calc R . . . .
C81 C 0.7346(7) 0.6720(6) 0.2642(2) 0.044(3) Uani 1 1 d . . . . .
H81 H 0.7619 0.6881 0.2835 0.052 Uiso 1 1 calc R . . . .
C82 C 0.8792(6) 0.6854(6) 0.2413(2) 0.042(3) Uani 1 1 d . . . . .
H82 H 0.9002 0.6833 0.2644 0.051 Uiso 1 1 calc R . . . .
C83 C 0.9407(6) 0.6430(6) 0.2195(2) 0.040(3) Uani 1 1 d . . . . .
H83 H 0.9668 0.6058 0.2318 0.047 Uiso 1 1 calc R . . . .
C84 C 1.0144(6) 0.6880(6) 0.2063(3) 0.045(3) Uani 1 1 d . . . . .
H84A H 1.0685 0.6874 0.2204 0.054 Uiso 1 1 calc R . . . .
H84B H 1.0322 0.6754 0.1839 0.054 Uiso 1 1 calc R . . . .
C85 C 0.9714(7) 0.7522(6) 0.2064(3) 0.044(3) Uani 1 1 d . . . . .
C86 C 0.8948(7) 0.7518(6) 0.2277(2) 0.044(3) Uani 1 1 d . . . . .
C87 C 0.9924(8) 0.8072(6) 0.1898(3) 0.053(3) Uani 1 1 d . . . . .
H87 H 1.0419 0.8077 0.1750 0.064 Uiso 1 1 calc R . . . .
C88 C 0.9409(10) 0.8621(7) 0.1945(4) 0.070(4) Uani 1 1 d . . . . .
H88 H 0.9548 0.9002 0.1827 0.085 Uiso 1 1 calc R . . . .
C89 C 0.8659(10) 0.8620(8) 0.2174(4) 0.083(5) Uani 1 1 d . . . . .
H89 H 0.8328 0.9003 0.2216 0.100 Uiso 1 1 calc R . . . .
C90 C 0.8438(9) 0.8068(7) 0.2327(3) 0.060(4) Uani 1 1 d . . . . .
H90 H 0.7932 0.8056 0.2469 0.072 Uiso 1 1 calc R . . . .
C91 C 0.7328(6) 0.5428(5) 0.1340(2) 0.026(2) Uani 1 1 d . . . . .
C92 C 0.7879(9) 0.3308(5) 0.1405(3) 0.056(3) Uani 1 1 d . . . . .
H92A H 0.7362 0.3151 0.1279 0.085 Uiso 1 1 calc GR . . . .
H92B H 0.7724 0.3307 0.1637 0.085 Uiso 1 1 calc GR . . . .
H92C H 0.8400 0.3026 0.1368 0.085 Uiso 1 1 calc GR . . . .
C93 C 1.0844(7) 0.5428(6) 0.1568(2) 0.047(3) Uani 1 1 d . . . . .
H93A H 1.1099 0.5163 0.1393 0.070 Uiso 1 1 calc GR . . . .
H93B H 1.0997 0.5239 0.1779 0.070 Uiso 1 1 calc GR . . . .
H93C H 1.1094 0.5864 0.1554 0.070 Uiso 1 1 calc GR . . . .
C94 C 0.8943(6) 0.6618(5) 0.0991(2) 0.036(2) Uani 1 1 d . . . . .
H94A H 0.8796 0.6805 0.0778 0.054 Uiso 1 1 calc GR . . . .
H94B H 0.9368 0.6899 0.1105 0.054 Uiso 1 1 calc GR . . . .
H94C H 0.8388 0.6573 0.1119 0.054 Uiso 1 1 calc GR . . . .
C95 C 0.5443(7) 0.3780(5) 0.1035(3) 0.046(3) Uani 1 1 d . . . . .
H95A H 0.4950 0.3782 0.0876 0.069 Uiso 1 1 calc GR . . . .
H95B H 0.5201 0.3679 0.1251 0.069 Uiso 1 1 calc GR . . . .
H95C H 0.5890 0.3454 0.0974 0.069 Uiso 1 1 calc GR . . . .
C96 C 0.6711(7) 0.7179(5) 0.0658(3) 0.044(3) Uani 1 1 d . . . . .
H96A H 0.6292 0.7173 0.0473 0.066 Uiso 1 1 calc GR . . . .
H96B H 0.7320 0.7285 0.0580 0.066 Uiso 1 1 calc GR . . . .
H96C H 0.6514 0.7503 0.0816 0.066 Uiso 1 1 calc GR . . . .
C97 C 0.6083(7) 0.4230(5) 0.1882(2) 0.044(3) Uani 1 1 d . . . . .
H97A H 0.6573 0.4257 0.1723 0.065 Uiso 1 1 calc GR . . . .
H97B H 0.5526 0.4093 0.1774 0.065 Uiso 1 1 calc GR . . . .
H97C H 0.6243 0.3918 0.2051 0.065 Uiso 1 1 calc GR . . . .
C98 C 0.7570(8) 0.7495(6) 0.1584(3) 0.049(3) Uani 1 1 d . . . . .
H98A H 0.7391 0.7614 0.1362 0.074 Uiso 1 1 calc GR . . . .
H98B H 0.8230 0.7500 0.1601 0.074 Uiso 1 1 calc GR . . . .
H98C H 0.7313 0.7804 0.1739 0.074 Uiso 1 1 calc GR . . . .
Cl0A Cl 0.17118(16) 0.53989(15) 0.25023(7) 0.0489(7) Uani 1 1 d . . . . .
O21 O 0.1942(5) 0.5914(4) 0.22882(19) 0.054(2) Uani 1 1 d . . . . .
O22 O 0.1562(7) 0.4822(4) 0.2314(2) 0.081(3) Uani 1 1 d . . . . .
O23 O 0.0941(6) 0.5559(5) 0.2688(2) 0.084(3) Uani 1 1 d . . . . .
O24 O 0.2455(5) 0.5283(5) 0.27179(19) 0.071(3) Uani 1 1 d . . . . .
Cl2 Cl 0.16475(16) 0.64975(14) 0.08989(7) 0.0448(7) Uani 1 1 d . . . . .
O25 O 0.2415(5) 0.6289(4) 0.10910(18) 0.053(2) Uani 1 1 d . . . . .
O26 O 0.1955(5) 0.6874(4) 0.0623(2) 0.064(3) Uani 1 1 d . . . . .
O27 O 0.1164(4) 0.5949(4) 0.07840(16) 0.0447(19) Uani 1 1 d . . . . .
O28 O 0.1043(5) 0.6873(4) 0.1099(2) 0.061(2) Uani 1 1 d . . . . .
O43 O 0.5517(6) 0.4565(4) 0.26339(17) 0.056(2) Uani 1 1 d . . . . .
H43A H 0.5579 0.4176 0.2582 0.084 Uiso 1 1 calc GR . . . .
C110 C 0.4917(11) 0.4614(8) 0.2896(3) 0.094(6) Uani 1 1 d . . . . .
H11A H 0.4336 0.4781 0.2819 0.140 Uiso 1 1 calc GR . . . .
H11B H 0.5167 0.4907 0.3060 0.140 Uiso 1 1 calc GR . . . .
H11C H 0.4827 0.4188 0.2993 0.140 Uiso 1 1 calc GR . . . .
O42 O 0.6299(7) 0.3419(4) 0.2681(2) 0.075(3) Uani 1 1 d . . . . .
H42A H 0.6620 0.3288 0.2836 0.113 Uiso 1 1 calc GR . . . .
C1AA C 0.5868(11) 0.2888(7) 0.2530(3) 0.075(4) Uani 1 1 d . . . . .
H1AA H 0.6313 0.2643 0.2404 0.113 Uiso 1 1 calc GR . . . .
H1AB H 0.5391 0.3044 0.2385 0.113 Uiso 1 1 calc GR . . . .
H1AC H 0.5603 0.2610 0.2697 0.113 Uiso 1 1 calc GR . . . .
O34 O 0.2157(7) 0.8654(6) 0.1344(2) 0.051(3) Uani 0.75 1 d . . P . .
H34 H 0.1614 0.8707 0.1290 0.077 Uiso 0.75 1 calc GR . P . .
O33 O 0.2692(9) 0.7901(6) 0.1849(3) 0.066(4) Uani 0.75 1 d . . P . .
H33A H 0.2229 0.8130 0.1825 0.100 Uiso 0.75 1 calc GR . P . .
C101 C 0.2472(8) 0.7277(7) 0.1809(3) 0.036(3) Uani 0.75 1 d . . P . .
H10J H 0.2138 0.7226 0.1604 0.054 Uiso 0.75 1 calc GR . P . .
H10K H 0.2095 0.7135 0.1991 0.054 Uiso 0.75 1 calc GR . P . .
H10L H 0.3025 0.7017 0.1801 0.054 Uiso 0.75 1 calc GR . P . .
O35 O 0.0505(9) 0.8817(9) 0.1148(4) 0.056(4) Uani 0.5 1 d . . P C 1
H35A H 0.0114 0.9083 0.1209 0.084 Uiso 0.5 1 calc GR . P C 1
O36 O 0.3054(11) 0.4931(7) -0.1608(4) 0.052(4) Uani 0.5 1 d . . P . .
H36 H 0.2837 0.4559 -0.1629 0.078 Uiso 0.5 1 calc GR . P . .
O39 O 0.4626(10) 0.5083(7) -0.1266(4) 0.055(4) Uani 0.5 1 d . . P . .
H39 H 0.4856 0.5167 -0.1448 0.083 Uiso 0.5 1 calc GR . P D .
C104 C 0.2383(12) 0.5348(9) -0.1535(4) 0.026(4) Uani 0.5 1 d . . P . .
H10P H 0.2281 0.5637 -0.1720 0.039 Uiso 0.5 1 calc GR . P . .
H10Q H 0.2554 0.5602 -0.1344 0.039 Uiso 0.5 1 calc GR . P . .
H10R H 0.1827 0.5109 -0.1488 0.039 Uiso 0.5 1 calc GR . P . .
C107 C 0.501(3) 0.459(3) -0.1146(11) 0.060(13) Uani 0.25 1 d . U P E 1
H10S H 0.4670 0.4200 -0.1210 0.091 Uiso 0.25 1 calc GR . P E 1
H10T H 0.5017 0.4620 -0.0908 0.091 Uiso 0.25 1 calc GR . P E 1
H10U H 0.5628 0.4556 -0.1228 0.091 Uiso 0.25 1 calc GR . P E 1
O41 O 0.6986(12) 0.4551(9) 0.3301(3) 0.063(5) Uani 0.5 1 d . . P . .
H41A H 0.7168 0.4256 0.3425 0.095 Uiso 0.5 1 calc GR . P . .
C109 C 0.668(3) 0.5049(14) 0.3481(7) 0.097(12) Uani 0.5 1 d . . P . .
H10V H 0.6471 0.5392 0.3337 0.146 Uiso 0.5 1 calc GR . P . .
H10W H 0.7177 0.5213 0.3618 0.146 Uiso 0.5 1 calc GR . P . .
H10X H 0.6185 0.4905 0.3620 0.146 Uiso 0.5 1 calc GR . P . .
O37 O 0.0429(14) 0.1479(8) 0.0536(3) 0.069(6) Uani 0.5 1 d . . P F 1
H37 H 0.0766 0.1497 0.0700 0.103 Uiso 0.5 1 calc GR . P F 1
C105 C -0.0196(14) 0.1939(11) 0.0555(5) 0.041(5) Uani 0.5 1 d . U P F 1
H10Y H -0.0701 0.1834 0.0410 0.062 Uiso 0.5 1 calc GR . P F 1
H H 0.0069 0.2351 0.0489 0.062 Uiso 0.5 1 calc GR . P F 1
HA H -0.0416 0.1971 0.0779 0.062 Uiso 0.5 1 calc GR . P F 1
C103 C 0.0125(19) 0.8392(14) 0.0939(8) 0.079(8) Uani 0.5 1 d . U P C 1
H10M H 0.0053 0.8594 0.0726 0.118 Uiso 0.5 1 calc GR . P C 1
H10N H -0.0468 0.8261 0.1022 0.118 Uiso 0.5 1 calc GR . P C 1
H10O H 0.0515 0.8013 0.0920 0.118 Uiso 0.5 1 calc GR . P C 1
C10A C 1.218(3) 0.2500(18) 0.0396(10) 0.068(12) Uani 0.5 1 d . U P A 2
H10D H 1.1805 0.2368 0.0580 0.101 Uiso 0.5 1 calc GR . P A 2
H10E H 1.2711 0.2215 0.0382 0.101 Uiso 0.5 1 calc GR . P A 2
H10F H 1.1833 0.2472 0.0195 0.101 Uiso 0.5 1 calc GR . P A 2
C112 C 0.2669(12) 0.8544(10) 0.1070(4) 0.076(6) Uani 0.75 1 d . . P . .
H11D H 0.2428 0.8796 0.0889 0.114 Uiso 0.75 1 calc GR . P . .
H11E H 0.2647 0.8085 0.1015 0.114 Uiso 0.75 1 calc GR . P . .
H11F H 0.3296 0.8671 0.1112 0.114 Uiso 0.75 1 calc GR . P . .
C108 C 0.8851(14) 0.5187(12) 0.2982(4) 0.096(7) Uani 0.75 1 d . . P . .
H10G H 0.9231 0.4987 0.2815 0.143 Uiso 0.75 1 calc GR . P . .
H10H H 0.8860 0.4922 0.3179 0.143 Uiso 0.75 1 calc GR . P . .
H10I H 0.9084 0.5617 0.3033 0.143 Uiso 0.75 1 calc GR . P . .
Na1 Na 0.2456(7) 0.0342(5) 0.06020(18) 0.114(3) Uani 0.75 1 d . . P G -1
H14 H 0.989(8) 0.574(6) 0.139(3) 0.06(4) Uiso 1 1 d . . . . .
H16 H 0.555(7) 0.467(6) 0.111(3) 0.04(4) Uiso 1 1 d . . . . .
Cl1 Cl 1.1766(10) 0.1794(5) 0.1374(4) 0.036(2) Uani 0.5 1 d . . P H 2
O30 O 1.2168(10) 0.2353(6) 0.1513(4) 0.041(4) Uani 0.5 1 d . U P H 2
O29 O 1.1134(13) 0.1965(9) 0.1163(4) 0.067(5) Uani 0.5 1 d . . P H 2
O32 O 1.1386(16) 0.1521(9) 0.1679(5) 0.106(8) Uani 0.5 1 d D U P H 2
O31 O 1.2363(14) 0.1300(9) 0.1337(6) 0.104(8) Uani 0.5 1 d D U P H 2
O45 O 0.3967(8) 0.1009(5) 0.0401(3) 0.068(4) Uani 0.75 1 d D U P G 1
H45 H 0.3475 0.1088 0.0495 0.102 Uiso 0.75 1 calc GR . P G 1
C111 C 0.4483(9) 0.0685(7) 0.0592(3) 0.042(3) Uani 0.75 1 d D U P G 1
H11G H 0.5041 0.0570 0.0477 0.063 Uiso 0.75 1 calc GR . P G 1
H11H H 0.4171 0.0292 0.0661 0.063 Uiso 0.75 1 calc GR . P G 1
H11I H 0.4631 0.0946 0.0783 0.063 Uiso 0.75 1 calc GR . P G 1
O46 O 0.353(3) 0.0889(16) 0.0713(9) 0.072(10) Uani 0.25 1 d D U P I 2
H46 H 0.3219 0.1087 0.0852 0.108 Uiso 0.25 1 calc GR . P I 2
C113 C 0.382(3) 0.0293(17) 0.0846(9) 0.049(12) Uani 0.25 1 d D U P I 2
H11J H 0.4376 0.0154 0.0734 0.073 Uiso 0.25 1 calc GR . P I 2
H11K H 0.3352 -0.0032 0.0817 0.073 Uiso 0.25 1 calc GR . P I 2
H11L H 0.3951 0.0348 0.1079 0.073 Uiso 0.25 1 calc GR . P I 2
Na4 Na 1.1977(18) 0.1815(15) 0.1397(7) 0.077(9) Uani 0.5 1 d . . P J 1
Na2 Na 0.176(4) 0.087(2) 0.0604(10) 0.085(13) Uani 0.125 1 d . U P I -2
Na3 Na 0.051(2) 0.870(2) 0.0528(9) 0.058(10) Uani 0.125 1 d . . P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 '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
O1 Ni1 O14 81.7(2) . .
O4 Ni1 O1 82.9(2) . .
O4 Ni1 O5 173.1(2) . .
O4 Ni1 O13 90.6(3) . .
O4 Ni1 O14 84.1(2) . .
O5 Ni1 O1 103.1(2) . .
O5 Ni1 O13 93.4(3) . .
O5 Ni1 O14 93.3(3) . .
O13 Ni1 O1 83.4(3) . .
O13 Ni1 O14 164.7(3) . .
N5 Ni1 O1 173.1(3) . .
N5 Ni1 O4 91.7(3) . .
N5 Ni1 O5 82.1(3) . .
N5 Ni1 O13 101.0(3) . .
N5 Ni1 O14 93.5(3) . .
O1 Ni2 Ni3 80.40(15) . .
O1 Ni2 O15 78.8(2) . .
O4 Ni2 Ni3 130.93(18) . .
O4 Ni2 O1 80.9(2) . .
O4 Ni2 O6 171.9(2) . .
O4 Ni2 O8 91.8(2) . .
O4 Ni2 O15 85.3(2) . .
O6 Ni2 Ni3 47.42(17) . .
O6 Ni2 O1 105.5(2) . .
O6 Ni2 O8 83.3(2) . .
O6 Ni2 O15 100.6(2) . .
O8 Ni2 Ni3 43.77(16) . .
O8 Ni2 O1 90.9(2) . .
O8 Ni2 O15 169.6(2) . .
O15 Ni2 Ni3 133.92(17) . .
N6 Ni2 Ni3 113.8(2) . .
N6 Ni2 O1 165.8(3) . .
N6 Ni2 O4 89.5(3) . .
N6 Ni2 O6 85.0(2) . .
N6 Ni2 O8 100.0(3) . .
N6 Ni2 O15 90.0(3) . .
O2 Ni3 Ni2 73.97(16) . .
O2 Ni3 O6 82.6(2) . .
O2 Ni3 O16 78.0(3) . .
O6 Ni3 Ni2 44.53(15) . .
O7 Ni3 Ni2 132.43(18) . .
O7 Ni3 O2 79.8(2) . .
O7 Ni3 O6 93.8(2) . .
O7 Ni3 O16 87.7(3) . .
O8 Ni3 Ni2 46.68(18) . .
O8 Ni3 O2 103.5(2) . .
O8 Ni3 O6 83.3(2) . .
O8 Ni3 O7 175.3(2) . .
O8 Ni3 O16 96.2(3) . .
O16 Ni3 Ni2 123.3(2) . .
O16 Ni3 O6 160.0(2) . .
N2 Ni3 Ni2 115.3(2) . .
N2 Ni3 O2 170.4(3) . .
N2 Ni3 O6 102.4(3) . .
N2 Ni3 O7 91.7(3) . .
N2 Ni3 O8 85.3(3) . .
N2 Ni3 O16 97.5(3) . .
O2 Ni4 Ni5 75.07(15) . .
O2 Ni4 O11 83.8(2) . .
O2 Ni4 O17 77.4(2) . .
O7 Ni4 Ni5 133.43(18) . .
O7 Ni4 O2 80.4(2) . .
O7 Ni4 O9 175.9(2) . .
O7 Ni4 O11 94.9(2) . .
O7 Ni4 O17 87.4(2) . .
O9 Ni4 Ni5 46.19(18) . .
O9 Ni4 O2 102.8(2) . .
O9 Ni4 O11 82.9(2) . .
O9 Ni4 O17 95.8(2) . .
O11 Ni4 Ni5 44.04(15) . .
O11 Ni4 O17 160.4(2) . .
O17 Ni4 Ni5 123.79(17) . .
N3 Ni4 Ni5 114.7(2) . .
N3 Ni4 O2 170.0(3) . .
N3 Ni4 O7 90.8(3) . .
N3 Ni4 O9 86.2(3) . .
N3 Ni4 O11 101.8(3) . .
N3 Ni4 O17 97.6(3) . .
O3 Ni5 Ni4 80.16(14) . .
O3 Ni5 O18 80.3(2) . .
O9 Ni5 Ni4 43.55(16) . .
O9 Ni5 O3 90.2(2) . .
O9 Ni5 O18 170.2(2) . .
O10 Ni5 Ni4 130.71(19) . .
O10 Ni5 O3 81.0(2) . .
O10 Ni5 O9 91.7(3) . .
O10 Ni5 O11 172.4(3) . .
O10 Ni5 O18 84.7(3) . .
O11 Ni5 Ni4 47.15(17) . .
O11 Ni5 O3 104.7(2) . .
O11 Ni5 O9 83.4(2) . .
O11 Ni5 O18 101.1(3) . .
O18 Ni5 Ni4 135.32(17) . .
N1 Ni5 Ni4 114.1(2) . .
N1 Ni5 O3 165.6(3) . .
N1 Ni5 O9 101.5(3) . .
N1 Ni5 O10 90.3(3) . .
N1 Ni5 O11 85.1(3) . .
N1 Ni5 O18 87.6(3) . .
O3 Ni6 O19 82.6(3) . .
O3 Ni6 O20 81.2(2) . .
O10 Ni6 O3 83.3(2) . .
O10 Ni6 O12 173.6(3) . .
O10 Ni6 O19 89.3(3) . .
O10 Ni6 O20 86.7(3) . .
O12 Ni6 O3 102.9(2) . .
O12 Ni6 O19 92.9(3) . .
O12 Ni6 O20 92.7(3) . .
O19 Ni6 O20 163.7(3) . .
N4 Ni6 O3 171.6(3) . .
N4 Ni6 O10 92.0(3) . .
N4 Ni6 O12 81.7(3) . .
N4 Ni6 O19 104.4(3) . .
N4 Ni6 O20 91.5(3) . .
Ni1 O1 Ni2 94.6(2) . .
C91 O1 Ni1 137.0(6) . .
C91 O1 Ni2 120.5(5) . .
Ni4 O2 Ni3 99.3(2) . .
C91 O2 Ni3 130.0(6) . .
C91 O2 Ni4 130.7(6) . .
Ni6 O3 Ni5 94.5(2) . .
C91 O3 Ni5 120.4(5) . .
C91 O3 Ni6 137.3(6) . .
Ni1 O4 Ni2 100.3(2) . .
C1 O4 Ni1 129.4(5) . .
C1 O4 Ni2 129.3(5) . .
C13 O5 Ni1 114.2(5) . .
Ni2 O6 Ni3 88.1(2) . .
C23 O6 Ni2 111.8(5) . .
C23 O6 Ni3 118.3(5) . .
Ni4 O7 Ni3 100.6(2) . .
C31 O7 Ni3 128.4(6) . .
C31 O7 Ni4 130.7(6) . .
Ni3 O8 Ni2 89.5(3) . .
C43 O8 Ni2 116.6(5) . .
C43 O8 Ni3 112.7(5) . .
Ni4 O9 Ni5 90.3(2) . .
C53 O9 Ni4 111.4(5) . .
C53 O9 Ni5 116.4(5) . .
Ni6 O10 Ni5 100.3(2) . .
C61 O10 Ni5 129.8(6) . .
C61 O10 Ni6 128.3(5) . .
Ni5 O11 Ni4 88.8(2) . .
C73 O11 Ni4 116.5(6) . .
C73 O11 Ni5 112.5(5) . .
C83 O12 Ni6 115.9(5) . .
C92 O13 Ni1 133.5(7) . .
C93 O14 Ni1 121.4(7) . .
C94 O15 Ni2 122.1(5) . .
C95 O16 Ni3 133.6(6) . .
C96 O17 Ni4 131.0(6) . .
C97 O18 Ni5 122.6(5) . .
C98 O19 Ni6 136.9(6) . .
C71 N1 Ni5 126.8(6) . .
C71 N1 C72 120.1(7) . .
C72 N1 Ni5 112.8(5) . .
C41 N2 Ni3 126.3(6) . .
C41 N2 C42 120.6(7) . .
C42 N2 Ni3 113.0(5) . .
C51 N3 Ni4 125.6(6) . .
C51 N3 C52 121.4(7) . .
C52 N3 Ni4 112.5(5) . .
C81 N4 Ni6 123.9(7) . .
C81 N4 C82 119.5(8) . .
C82 N4 Ni6 115.7(6) . .
C11 N5 Ni1 125.9(7) . .
C11 N5 C12 119.6(8) . .
C12 N5 Ni1 114.5(6) . .
C21 N6 Ni2 127.5(6) . .
C21 N6 C22 120.9(7) . .
C22 N6 Ni2 111.4(5) . .
O4 C1 C2 120.1(8) . .
O4 C1 C6 121.4(8) . .
C2 C1 C6 118.5(8) . .
C1 C2 C3 119.5(8) . .
C1 C2 C11 126.9(9) . .
C3 C2 C11 113.5(9) . .
C4 C3 C2 122.3(9) . .
C3 C4 C5 116.9(9) . .
C3 C4 C7 121.3(9) . .
C5 C4 C7 121.8(9) . .
C4 C5 C6 124.6(9) . .
C1 C6 C21 124.4(8) . .
C5 C6 C1 118.1(8) . .
C5 C6 C21 117.2(8) . .
C4 C7 C8 110.6(12) . .
C4 C7 C9 104.9(12) . .
C4 C7 C9A 111.8(12) . .
C4 C7 C10A 106.9(17) . .
C9 C7 C8 101.7(17) . .
C8A C7 C4 111.6(18) . .
C8A C7 C9A 110(2) . .
C8A C7 C10A 111(2) . .
C9A C7 C10A 105(2) . .
C10 C7 C4 112.1(16) . .
C10 C7 C8 106.0(18) . .
C10 C7 C9 121(2) . .
N5 C11 C2 125.6(9) . .
N5 C12 C13 111.9(9) . .
N5 C12 C16 113.5(10) . .
C16 C12 C13 102.5(10) . .
O5 C13 C12 108.3(8) . .
O5 C13 C14 108.7(9) . .
C14 C13 C12 106.5(11) . .
C15 C14 C13 102.6(11) . .
C16 C15 C14 110.3(14) . .
C16 C15 C17 119.7(18) . .
C17 C15 C14 129.9(14) . .
C15 C16 C12 109.9(15) . .
C20 C16 C12 128.7(11) . .
C20 C16 C15 121.5(15) . .
C18 C17 C15 118.7(16) . .
C17 C18 C19 121.2(17) . .
C18 C19 C20 121.4(18) . .
C16 C20 C19 117.3(14) . .
N6 C21 C6 126.4(8) . .
N6 C22 C23 110.9(7) . .
N6 C22 C26 116.0(7) . .
C26 C22 C23 102.0(8) . .
O6 C23 C22 110.1(7) . .
O6 C23 C24 111.2(7) . .
C24 C23 C22 103.3(7) . .
C25 C24 C23 103.9(7) . .
C26 C25 C24 109.1(9) . .
C27 C25 C24 130.2(9) . .
C27 C25 C26 120.7(9) . .
C25 C26 C22 110.8(8) . .
C25 C26 C30 120.7(9) . .
C30 C26 C22 128.6(9) . .
C25 C27 C28 118.2(9) . .
C29 C28 C27 121.2(10) . .
C28 C29 C30 121.0(10) . .
C29 C30 C26 118.2(9) . .
O7 C31 C32 122.9(8) . .
O7 C31 C36 119.9(8) . .
C32 C31 C36 117.2(7) . .
C31 C32 C41 124.8(8) . .
C33 C32 C31 120.2(9) . .
C33 C32 C41 114.9(9) . .
C32 C33 C34 123.4(9) . .
C33 C34 C37 123.6(9) . .
C35 C34 C33 114.6(8) . .
C35 C34 C37 121.7(8) . .
C36 C35 C34 125.4(9) . .
C31 C36 C51 124.0(8) . .
C35 C36 C31 119.0(8) . .
C35 C36 C51 117.0(8) . .
C34 C37 C38 111.1(8) . .
C39 C37 C34 108.4(9) . .
C39 C37 C38 112.7(10) . .
C40 C37 C34 109.6(8) . .
C40 C37 C38 107.6(10) . .
C40 C37 C39 107.4(11) . .
N2 C41 C32 125.7(8) . .
N2 C42 C43 110.9(7) . .
N2 C42 C46 113.5(7) . .
C46 C42 C43 104.1(8) . .
O8 C43 C42 110.9(7) . .
O8 C43 C44 111.0(7) . .
C44 C43 C42 102.9(8) . .
C45 C44 C43 105.8(8) . .
C46 C45 C44 109.2(9) . .
C47 C45 C44 130.6(10) . .
C47 C45 C46 119.8(10) . .
C45 C46 C42 109.9(8) . .
C50 C46 C42 130.2(9) . .
C50 C46 C45 119.9(10) . .
C48 C47 C45 118.1(11) . .
C47 C48 C49 123.3(12) . .
C50 C49 C48 118.7(11) . .
C49 C50 C46 120.1(11) . .
N3 C51 C36 128.2(8) . .
N3 C52 C53 112.1(7) . .
N3 C52 C56 115.1(7) . .
C56 C52 C53 103.0(7) . .
O9 C53 C52 111.9(7) . .
O9 C53 C54 111.5(7) . .
C54 C53 C52 105.6(8) . .
C55 C54 C53 103.8(8) . .
C56 C55 C54 110.2(9) . .
C57 C55 C54 128.5(9) . .
C57 C55 C56 121.2(9) . .
C55 C56 C52 110.8(8) . .
C55 C56 C60 121.9(9) . .
C60 C56 C52 127.2(9) . .
C55 C57 C58 118.7(10) . .
C57 C58 C59 119.9(10) . .
C60 C59 C58 121.7(10) . .
C59 C60 C56 116.6(10) . .
O10 C61 C62 120.7(8) . .
O10 C61 C66 121.0(8) . .
C66 C61 C62 118.2(8) . .
C61 C62 C71 125.3(8) . .
C63 C62 C61 118.9(9) . .
C63 C62 C71 115.7(8) . .
C64 C63 C62 125.0(9) . .
C63 C64 C67 122.2(9) . .
C65 C64 C63 114.0(9) . .
C65 C64 C67 123.7(10) . .
C64 C65 C66 125.8(10) . .
C61 C66 C65 118.0(9) . .
C61 C66 C81 125.8(8) . .
C65 C66 C81 116.2(9) . .
C64 C67 C68 108.9(14) . .
C64 C67 C69A 110.8(10) . .
C69 C67 C64 108.2(16) . .
C69 C67 C68 108(3) . .
C70 C67 C64 111(2) . .
C70 C67 C68 111(3) . .
C70 C67 C69 109(3) . .
C68A C67 C64 108.7(11) . .
C68A C67 C69A 110.0(14) . .
C70A C67 C64 108.4(10) . .
C70A C67 C68A 111.8(15) . .
C70A C67 C69A 107.1(15) . .
N1 C71 C62 126.5(8) . .
N1 C72 C73 111.0(7) . .
N1 C72 C76 112.1(8) . .
C76 C72 C73 102.7(7) . .
O11 C73 C72 110.4(7) . .
O11 C73 C74 113.4(8) . .
C74 C73 C72 101.6(7) . .
C75 C74 C73 104.7(7) . .
C76 C75 C74 110.0(9) . .
C77 C75 C74 131.3(9) . .
C77 C75 C76 118.7(9) . .
C75 C76 C72 109.5(8) . .
C80 C76 C72 128.3(9) . .
C80 C76 C75 122.1(10) . .
C78 C77 C75 119.8(10) . .
C77 C78 C79 121.3(11) . .
C80 C79 C78 118.7(11) . .
C76 C80 C79 119.4(10) . .
N4 C81 C66 126.5(9) . .
N4 C82 C83 111.8(8) . .
N4 C82 C86 112.2(9) . .
C86 C82 C83 102.6(9) . .
O12 C83 C82 107.1(7) . .
O12 C83 C84 107.3(8) . .
C84 C83 C82 105.9(9) . .
C85 C84 C83 104.0(8) . .
C86 C85 C84 109.8(10) . .
C87 C85 C84 130.8(11) . .
C87 C85 C86 119.3(12) . .
C85 C86 C82 110.6(10) . .
C90 C86 C82 128.3(11) . .
C90 C86 C85 121.1(12) . .
C85 C87 C88 119.5(12) . .
C87 C88 C89 120.5(14) . .
C90 C89 C88 119.2(14) . .
C89 C90 C86 120.2(14) . .
O1 C91 O3 122.5(8) . .
O2 C91 O1 118.3(7) . .
O2 C91 O3 119.2(7) . .
O21 Cl0A O22 109.2(5) . .
O21 Cl0A O24 108.9(5) . .
O23 Cl0A O21 110.5(5) . .
O23 Cl0A O22 111.2(6) . .
O23 Cl0A O24 108.9(6) . .
O24 Cl0A O22 108.1(6) . .
O26 Cl2 O25 109.9(5) . .
O27 Cl2 O25 109.5(5) . .
O27 Cl2 O26 109.3(5) . .
O27 Cl2 O28 108.1(5) . .
O28 Cl2 O25 109.7(5) . .
O28 Cl2 O26 110.3(5) . .
C103 O35 Na3 46.3(17) . .
O35 C103 Na3 103(2) . .
O45 Na1 C111 24.6(3) . .
O30 Cl1 O32 97.5(14) . .
O29 Cl1 O30 109.8(11) . .
O29 Cl1 O32 112.8(17) . .
O29 Cl1 O31 126.0(18) . .
O31 Cl1 O30 112.8(15) . .
O31 Cl1 O32 93.0(13) . .
C111 O45 Na1 92.0(9) . .
O45 C111 Na1 63.3(8) . .
C113 O46 Na2 111(3) . .
C103 Na3 O35 31.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.071(6) .
Ni1 O4 1.990(6) .
Ni1 O5 2.019(6) .
Ni1 O13 2.066(7) .
Ni1 O14 2.186(8) .
Ni1 N5 1.978(8) .
Ni2 Ni3 2.9086(15) .
Ni2 O1 2.121(5) .
Ni2 O4 2.022(6) .
Ni2 O6 2.041(6) .
Ni2 O8 2.116(6) .
Ni2 O15 2.176(6) .
Ni2 N6 1.972(7) .
Ni3 O2 2.030(6) .
Ni3 O6 2.143(6) .
Ni3 O7 2.013(6) .
Ni3 O8 2.012(6) .
Ni3 O16 2.139(7) .
Ni3 N2 1.967(7) .
Ni4 Ni5 2.9150(15) .
Ni4 O2 2.019(6) .
Ni4 O7 1.998(6) .
Ni4 O9 2.008(6) .
Ni4 O11 2.137(6) .
Ni4 O17 2.150(6) .
Ni4 N3 1.962(7) .
Ni5 O3 2.134(5) .
Ni5 O9 2.103(6) .
Ni5 O10 2.016(6) .
Ni5 O11 2.027(6) .
Ni5 O18 2.207(7) .
Ni5 N1 1.974(7) .
Ni6 O3 2.060(6) .
Ni6 O10 1.996(6) .
Ni6 O12 2.018(6) .
Ni6 O19 2.070(7) .
Ni6 O20 2.156(7) .
Ni6 N4 1.978(8) .
O40 C108 1.41(2) .
O1 C91 1.280(10) .
O2 C91 1.273(10) .
O3 C91 1.285(10) .
O4 C1 1.315(10) .
O5 C13 1.455(12) .
O6 C23 1.425(9) .
O7 C31 1.313(10) .
O8 C43 1.423(10) .
O9 C53 1.434(10) .
O10 C61 1.310(9) .
O11 C73 1.424(10) .
O12 C83 1.458(10) .
O13 C92 1.382(12) .
O14 C93 1.472(11) .
O15 C94 1.458(11) .
O16 C95 1.390(12) .
O17 C96 1.415(12) .
O18 C97 1.416(12) .
O19 C98 1.375(12) .
N1 C71 1.278(11) .
N1 C72 1.461(11) .
N2 C41 1.314(11) .
N2 C42 1.476(11) .
N3 C51 1.279(11) .
N3 C52 1.460(11) .
N4 C81 1.283(12) .
N4 C82 1.441(12) .
N5 C11 1.273(12) .
N5 C12 1.472(11) .
N6 C21 1.276(11) .
N6 C22 1.470(11) .
C1 C2 1.413(13) .
C1 C6 1.419(12) .
C2 C3 1.428(13) .
C2 C11 1.449(13) .
C3 C4 1.373(13) .
C4 C5 1.372(14) .
C4 C7 1.556(13) .
C5 C6 1.408(12) .
C6 C21 1.443(13) .
C7 C8 1.62(3) .
C7 C9 1.61(3) .
C7 C8A 1.38(4) .
C7 C9A 1.59(3) .
C7 C10 1.38(4) .
C7 C10A 1.66(4) .
C12 C13 1.510(16) .
C12 C16 1.503(19) .
C13 C14 1.508(15) .
C14 C15 1.48(2) .
C15 C16 1.391(17) .
C15 C17 1.40(2) .
C16 C20 1.351(19) .
C17 C18 1.34(2) .
C18 C19 1.37(2) .
C19 C20 1.397(19) .
C22 C23 1.561(11) .
C22 C26 1.509(14) .
C23 C24 1.524(13) .
C24 C25 1.509(13) .
C25 C26 1.390(13) .
C25 C27 1.369(14) .
C26 C30 1.391(13) .
C27 C28 1.394(15) .
C28 C29 1.368(14) .
C29 C30 1.376(15) .
C31 C32 1.417(13) .
C31 C36 1.441(12) .
C32 C33 1.394(12) .
C32 C41 1.457(13) .
C33 C34 1.401(13) .
C34 C35 1.397(13) .
C34 C37 1.527(12) .
C35 C36 1.368(12) .
C36 C51 1.445(13) .
C37 C38 1.555(17) .
C37 C39 1.498(16) .
C37 C40 1.490(13) .
C42 C43 1.572(12) .
C42 C46 1.514(14) .
C43 C44 1.529(14) .
C44 C45 1.497(14) .
C45 C46 1.417(14) .
C45 C47 1.379(15) .
C46 C50 1.399(14) .
C47 C48 1.371(16) .
C48 C49 1.393(18) .
C49 C50 1.360(16) .
C52 C53 1.556(12) .
C52 C56 1.525(13) .
C53 C54 1.530(14) .
C54 C55 1.527(13) .
C55 C56 1.390(13) .
C55 C57 1.375(14) .
C56 C60 1.409(13) .
C57 C58 1.397(14) .
C58 C59 1.420(14) .
C59 C60 1.391(15) .
C61 C62 1.419(13) .
C61 C66 1.417(12) .
C62 C63 1.403(12) .
C62 C71 1.449(13) .
C63 C64 1.399(14) .
C64 C65 1.363(14) .
C64 C67 1.545(13) .
C65 C66 1.425(13) .
C66 C81 1.455(14) .
C67 C68 1.64(4) .
C67 C69 1.51(5) .
C67 C70 1.33(5) .
C67 C68A 1.54(2) .
C67 C69A 1.58(2) .
C67 C70A 1.49(2) .
C72 C73 1.584(12) .
C72 C76 1.512(13) .
C73 C74 1.534(13) .
C74 C75 1.495(14) .
C75 C76 1.401(13) .
C75 C77 1.384(15) .
C76 C80 1.371(13) .
C77 C78 1.379(15) .
C78 C79 1.411(16) .
C79 C80 1.392(16) .
C82 C83 1.549(14) .
C82 C86 1.507(16) .
C83 C84 1.538(15) .
C84 C85 1.477(16) .
C85 C86 1.432(15) .
C85 C87 1.369(17) .
C86 C90 1.384(16) .
C87 C88 1.387(18) .
C88 C89 1.46(2) .
C89 C90 1.35(2) .
Cl0A O21 1.427(8) .
Cl0A O22 1.444(9) .
Cl0A O23 1.413(8) .
Cl0A O24 1.432(8) .
Cl2 O25 1.450(7) .
Cl2 O26 1.450(8) .
Cl2 O27 1.426(7) .
Cl2 O28 1.443(8) .
O43 C110 1.400(14) .
O42 C1AA 1.416(15) .
O34 C112 1.374(19) .
O33 C101 1.347(16) .
O35 C103 1.35(3) .
O35 Na3 2.56(4) .
O36 C104 1.35(2) .
O39 C107 1.28(4) .
O41 C109 1.35(3) .
O37 C105 1.33(2) .
C103 Na3 1.90(5) .
Na1 O45 2.756(15) .
Na1 C111 3.083(17) .
Cl1 O30 1.43(2) .
Cl1 O29 1.32(2) .
Cl1 O32 1.49(3) .
Cl1 O31 1.36(3) .
O45 C111 1.286(15) .
O46 C113 1.42(3) .
O46 Na2 2.66(7) .
