#------------------------------------------------------------------------------
#$Date: 2023-02-20 11:57:55 +0200 (Mon, 20 Feb 2023) $
#$Revision: 280989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712286.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_7712286
loop_
_publ_author_name
'Song, Li-Cheng'
'Wang, Yin-Peng'
'Dong, Yi-Xiong'
'Yang, Xi-Yue'
_publ_section_title
;
 Functionalized nickel(II)-iron(II) dithiolates as biomimetic models of
 [NiFe]-H2ases
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00039G
_journal_year                    2023
_chemical_formula_sum            'C129 H120 Cl6 F24 Fe2 N2 Ni2 O4 P12 S4'
_chemical_formula_weight         3159.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.641(5)
_cell_length_b                   22.520(5)
_cell_length_c                   27.283(6)
_cell_measurement_reflns_used    30617
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.9745
_cell_measurement_theta_min      1.4278
_cell_volume                     13808(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            166584
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.952
_diffrn_reflns_theta_min         1.280
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             6440
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1709
_refine_ls_number_reflns         33026
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0720
_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)+(0.0927P)²+17.6461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25590
_reflns_number_total             33026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00039g2.cif
_cod_data_source_block           r20181030c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7712286
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C129-Cl5 = C129-Cl6 = C130-Cl5' = C130-Cl6'
 1.72 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C39A) = Uanis(C39)
Uanis(F8) = Uanis(F8A)
Uanis(F10A) = Uanis(F10)
Uanis(F9) = Uanis(F9A)
Uanis(C129) = Uanis(C130)
Uanis(Cl5) = Uanis(Cl5')
Uanis(Cl6) = Uanis(Cl6')
Uanis(C59) = Uanis(C59')
Uanis(C60) = Uanis(C60')
Uanis(C61) = Uanis(C61')
Uanis(C62) = Uanis(C62')
Uanis(C63) = Uanis(C63')
4. Others
 Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(H41A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=1-FVAR(1)
 Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(H41)=FVAR(1)
 Sof(Cl5')=Sof(Cl6')=Sof(C130)=Sof(H13A)=Sof(H13B)=1-FVAR(2)
 Sof(Cl5)=Sof(Cl6)=Sof(C129)=Sof(H12E)=Sof(H12F)=FVAR(2)
 Sof(C59')=Sof(H59')=Sof(C60')=Sof(H60')=Sof(C61')=Sof(H61')=Sof(C62')=
 Sof(H62')=Sof(C63')=Sof(H63')=1-FVAR(3)
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=
 Sof(C63)=Sof(H63)=FVAR(3)
5.a :
 C59'(C60',C61',C62',C63',C64,C65,C66)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C44(H44A,H44B), C51(H51A,H51B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C107(H10A,H10B), C114(H11A,
 H11B), C127(H12A,H12B), C128(H12C,H12D), C129(H12E,H12F), C130(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41A),
 C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C59'(H59'), C60'(H60'), C61'(H61'), C62'(H62'), C63'(H63'),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77),
 C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86),
  C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94),
 C96(H96), C97(H97), C98(H98), C99(H99), C100(H100), C102(H102), C103(H103),
 C104(H104), C105(H105), C106(H106), C109(H109), C110(H110), C111(H111),
 C112(H112), C113(H113), C116(H116), C117(H117), C118(H118), C119(H119),
 C120(H120), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C39A(H39A), C40A(H40A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.18386(4) 0.25362(4) 0.34768(4) 0.0315(2) Uani 1 1 d . . . . .
S2 S 0.29380(4) 0.31220(4) 0.39134(4) 0.0331(2) Uani 1 1 d . . . . .
S3 S 0.79726(4) 0.28860(4) 0.29498(3) 0.02959(19) Uani 1 1 d . . . . .
S4 S 0.82494(4) 0.25851(4) 0.39963(3) 0.02695(18) Uani 1 1 d . . . . .
Cl1 Cl 0.53089(9) 0.01027(11) 0.38813(8) 0.1045(7) Uani 1 1 d . . . A 1
Cl2 Cl 0.54476(9) 0.13464(11) 0.36988(11) 0.1263(9) Uani 1 1 d . . . B 1
Cl3 Cl 0.47376(12) 0.27639(15) 0.10921(11) 0.1423(11) Uani 1 1 d . . . . .
Cl4 Cl 0.50078(18) 0.1453(2) 0.09784(12) 0.199(2) Uani 1 1 d . . . . .
Cl5 Cl 0.1552(2) 0.3736(2) 0.16470(18) 0.1796(19) Uani 0.788(3) 1 d D . P C 1
Cl6 Cl 0.0976(2) 0.2561(2) 0.1529(2) 0.189(2) Uani 0.788(3) 1 d D . P C 1
Cl5' Cl 0.1297(9) 0.4070(9) 0.2072(7) 0.1796(19) Uani 0.212(3) 1 d D . P C 2
Cl6' Cl 0.1789(8) 0.4063(8) 0.1228(8) 0.189(2) Uani 0.212(3) 1 d D . P C 2
F1 F 0.0764(2) 0.39670(16) 0.60838(15) 0.0961(14) Uani 1 1 d . . . . .
F2 F 0.13842(14) 0.4762(2) 0.60701(14) 0.0860(12) Uani 1 1 d . . . . .
F3 F 0.06843(17) 0.47491(19) 0.65957(11) 0.0822(11) Uani 1 1 d . . . . .
F4 F -0.00117(13) 0.45956(14) 0.59625(12) 0.0605(8) Uani 1 1 d . . . . .
F5 F 0.06961(16) 0.45805(14) 0.54449(10) 0.0657(9) Uani 1 1 d . . . . .
F6 F 0.05916(14) 0.53605(12) 0.59433(11) 0.0575(8) Uani 1 1 d . . . . .
F7 F 0.1444(2) 0.90419(17) 0.40970(15) 0.0995(14) Uani 1 1 d . . . . .
F8 F 0.0522(5) 0.9015(4) 0.3753(3) 0.104(2) Uani 0.647(6) 1 d . . P D 1
F9 F 0.1119(4) 0.8321(3) 0.3543(3) 0.108(3) Uani 0.647(6) 1 d . . P D 1
F10 F 0.1403(5) 0.8137(4) 0.4409(6) 0.154(7) Uani 0.647(6) 1 d . . P D 1
F11 F 0.0772(5) 0.8806(5) 0.4547(2) 0.118(4) Uani 0.647(6) 1 d . . P D 1
F12 F 0.04643(16) 0.80101(18) 0.40480(13) 0.0787(10) Uani 1 1 d . . . . .
F13 F 0.3333(3) 0.0755(4) 0.2365(3) 0.204(4) Uani 1 1 d . . . . .
F14 F 0.3536(2) 0.14881(18) 0.28787(14) 0.0926(12) Uani 1 1 d . . . . .
F15 F 0.3582(4) 0.1642(3) 0.2072(2) 0.176(3) Uani 1 1 d . . . . .
F16 F 0.4136(3) 0.0841(4) 0.2046(2) 0.207(4) Uani 1 1 d . . . . .
F17 F 0.4160(3) 0.0740(3) 0.2877(2) 0.153(2) Uani 1 1 d . . . . .
F18 F 0.4425(3) 0.1588(4) 0.2576(2) 0.178(3) Uani 1 1 d . . . . .
F19 F 0.3846(2) 0.4310(2) 0.28435(16) 0.1081(15) Uani 1 1 d . . . . .
F20 F 0.3459(2) 0.37600(17) 0.22240(16) 0.0980(13) Uani 1 1 d . . . . .
F21 F 0.41522(19) 0.4412(2) 0.2088(2) 0.137(2) Uani 1 1 d . . . . .
F22 F 0.3596(2) 0.51385(19) 0.2374(2) 0.1281(19) Uani 1 1 d . . . . .
F23 F 0.29297(17) 0.44805(17) 0.25161(15) 0.0853(12) Uani 1 1 d . . . . .
F24 F 0.3235(2) 0.4588(3) 0.17682(15) 0.125(2) Uani 1 1 d . . . . .
F8A F 0.0600(9) 0.8794(7) 0.3625(6) 0.104(2) Uani 0.353(6) 1 d . . P D 2
F9A F 0.1369(9) 0.8151(7) 0.3883(7) 0.108(3) Uani 0.353(6) 1 d . . P D 2
F10A F 0.1099(9) 0.8274(9) 0.4591(13) 0.154(7) Uani 0.353(6) 1 d . . P D 2
F11A F 0.0387(10) 0.8856(5) 0.4364(8) 0.132(8) Uani 0.353(6) 1 d . . P D 2
Fe1 Fe 0.19549(2) 0.33893(2) 0.39479(2) 0.02600(12) Uani 1 1 d . . . . .
Fe2 Fe 0.80993(2) 0.19638(2) 0.33146(2) 0.02586(12) Uani 1 1 d . . . . .
N1 N 0.34056(15) 0.06510(15) 0.41164(15) 0.0404(8) Uani 1 1 d . . . . .
N2 N 0.66945(15) 0.45002(15) 0.39490(12) 0.0356(7) Uani 1 1 d . . . . .
Ni1 Ni 0.26716(2) 0.21608(2) 0.38875(2) 0.02943(11) Uani 1 1 d . . . . .
Ni2 Ni 0.76348(2) 0.32749(2) 0.36186(2) 0.02485(11) Uani 1 1 d . . . . .
O1 O 0.18445(14) 0.42105(14) 0.31010(12) 0.0451(7) Uani 1 1 d . . . . .
O2 O 0.19239(14) 0.27696(13) 0.48952(11) 0.0411(7) Uani 1 1 d . . . . .
O3 O 0.93802(12) 0.18505(14) 0.32300(11) 0.0402(7) Uani 1 1 d . . . . .
O4 O 0.68307(12) 0.18455(14) 0.34334(11) 0.0416(7) Uani 1 1 d . . . . .
P1 P 0.21161(4) 0.42056(4) 0.44042(4) 0.0293(2) Uani 1 1 d . . . . .
P2 P 0.09834(4) 0.35332(4) 0.39633(4) 0.02727(19) Uani 1 1 d . . . . .
P3 P 0.23596(5) 0.12367(5) 0.38153(5) 0.0398(3) Uani 1 1 d . . . . .
P4 P 0.34966(5) 0.18663(4) 0.43191(4) 0.0340(2) Uani 1 1 d . . . . .
P5 P 0.81459(5) 0.10579(4) 0.36624(4) 0.0321(2) Uani 1 1 d . . . . .
P6 P 0.78847(5) 0.15096(5) 0.25917(4) 0.0331(2) Uani 1 1 d . . . . .
P7 P 0.71045(5) 0.39428(5) 0.31632(4) 0.0320(2) Uani 1 1 d . . . . .
P8 P 0.74346(4) 0.36114(4) 0.43348(3) 0.02573(19) Uani 1 1 d . . . . .
P9 P 0.06888(5) 0.46562(5) 0.60204(4) 0.0405(2) Uani 1 1 d . . . . .
P10 P 0.09291(7) 0.85423(6) 0.40709(5) 0.0570(3) Uani 1 1 d . . . . .
P11 P 0.38728(11) 0.11784(13) 0.24673(7) 0.1064(9) Uani 1 1 d . . . . .
P12 P 0.35542(6) 0.44456(6) 0.23020(5) 0.0539(3) Uani 1 1 d . . . . .
C1 C 0.19008(17) 0.38817(17) 0.34173(16) 0.0340(8) Uani 1 1 d . . . . .
C2 C 0.19522(17) 0.29866(16) 0.45226(16) 0.0319(8) Uani 1 1 d . . . . .
C3 C 0.2092(2) 0.2727(2) 0.28836(16) 0.0462(11) Uani 1 1 d . . . . .
H3A H 0.195685 0.242230 0.264498 0.055 Uiso 1 1 calc R . . . .
H3B H 0.190677 0.309792 0.276808 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2766(2) 0.2791(2) 0.28994(19) 0.0523(12) Uani 1 1 d . . . . .
H4A H 0.294554 0.240611 0.297541 0.063 Uiso 1 1 calc R . . . .
H4B H 0.285311 0.290142 0.257201 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3063(2) 0.3239(2) 0.32651(18) 0.0469(11) Uani 1 1 d . . . . .
H5A H 0.292049 0.363191 0.316506 0.056 Uiso 1 1 calc R . . . .
H5B H 0.348769 0.323043 0.324648 0.056 Uiso 1 1 calc R . . . .
C6 C 0.24603(17) 0.48309(16) 0.41300(15) 0.0316(8) Uani 1 1 d . . . . .
C7 C 0.2989(2) 0.4745(2) 0.39235(19) 0.0463(11) Uani 1 1 d . . . . .
H7 H 0.315216 0.436666 0.391785 0.056 Uiso 1 1 calc R . . . .
C8 C 0.3272(2) 0.5220(2) 0.37266(19) 0.0485(11) Uani 1 1 d . . . . .
H8 H 0.362788 0.516182 0.359579 0.058 Uiso 1 1 calc R . . . .
C9 C 0.3021(2) 0.5777(2) 0.37263(15) 0.0428(10) Uani 1 1 d . . . . .
H9 H 0.321246 0.609831 0.360053 0.051 Uiso 1 1 calc R . . . .
C10 C 0.2490(2) 0.58583(19) 0.39116(15) 0.0403(9) Uani 1 1 d . . . . .
H10 H 0.231807 0.623385 0.389940 0.048 Uiso 1 1 calc R . . . .
C11 C 0.22074(18) 0.53961(17) 0.41146(14) 0.0329(8) Uani 1 1 d . . . . .
H11 H 0.184938 0.545980 0.424117 0.039 Uiso 1 1 calc R . . . .
C12 C 0.2530(2) 0.41289(18) 0.50111(16) 0.0394(9) Uani 1 1 d . . . . .
C13 C 0.3152(2) 0.4132(2) 0.5063(2) 0.0570(13) Uani 1 1 d . . . . .
H13 H 0.335019 0.418314 0.478662 0.068 Uiso 1 1 calc R . . . .
C14 C 0.3470(3) 0.4060(3) 0.5515(3) 0.0710(17) Uani 1 1 d . . . . .
H14 H 0.388322 0.406117 0.554755 0.085 Uiso 1 1 calc R . . . .
C15 C 0.3182(3) 0.3987(3) 0.5918(3) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.340130 0.393960 0.622661 0.096 Uiso 1 1 calc R . . . .
C16 C 0.2563(3) 0.3980(2) 0.5879(2) 0.0703(18) Uani 1 1 d . . . . .
H16 H 0.237438 0.392916 0.616053 0.084 Uiso 1 1 calc R . . . .
C17 C 0.2228(3) 0.4050(2) 0.54236(17) 0.0510(12) Uani 1 1 d . . . . .
H17 H 0.181480 0.404490 0.539304 0.061 Uiso 1 1 calc R . . . .
C18 C 0.13931(17) 0.44758(17) 0.45171(14) 0.0317(8) Uani 1 1 d . . . . .
H18 H 0.136328 0.481040 0.471240 0.038 Uiso 1 1 calc R . . . .
C19 C 0.09035(17) 0.41954(17) 0.43203(14) 0.0307(8) Uani 1 1 d . . . . .
H19 H 0.052856 0.433798 0.436600 0.037 Uiso 1 1 calc R . . . .
C20 C 0.05984(16) 0.29633(17) 0.42785(15) 0.0316(8) Uani 1 1 d . . . . .
C21 C 0.0429(2) 0.30787(19) 0.47440(16) 0.0405(9) Uani 1 1 d . . . . .
H21 H 0.048769 0.345373 0.488418 0.049 Uiso 1 1 calc R . . . .
C22 C 0.0171(2) 0.2628(2) 0.49988(18) 0.0499(11) Uani 1 1 d . . . . .
H22 H 0.005422 0.270401 0.530783 0.060 Uiso 1 1 calc R . . . .
C23 C 0.0091(2) 0.2074(2) 0.4794(2) 0.0552(13) Uani 1 1 d . . . . .
H23 H -0.007731 0.177319 0.496499 0.066 Uiso 1 1 calc R . . . .
C24 C 0.0263(2) 0.1964(2) 0.4329(2) 0.0534(12) Uani 1 1 d . . . . .
H24 H 0.020301 0.158941 0.418787 0.064 Uiso 1 1 calc R . . . .
C25 C 0.05206(19) 0.24034(19) 0.40751(17) 0.0407(10) Uani 1 1 d . . . . .
H25 H 0.064168 0.232324 0.376811 0.049 Uiso 1 1 calc R . . . .
C26 C 0.05496(17) 0.36698(19) 0.33698(15) 0.0340(8) Uani 1 1 d . . . . .
C27 C 0.03177(19) 0.4225(2) 0.32565(16) 0.0420(10) Uani 1 1 d . . . . .
H27 H 0.037058 0.452642 0.349068 0.050 Uiso 1 1 calc R . . . .
C28 C 0.0008(2) 0.4339(3) 0.27999(18) 0.0523(12) Uani 1 1 d . . . . .
H28 H -0.014310 0.471667 0.272783 0.063 Uiso 1 1 calc R . . . .
C29 C -0.0079(2) 0.3901(3) 0.24513(19) 0.0587(14) Uani 1 1 d . . . . .
H29 H -0.029306 0.397709 0.214506 0.070 Uiso 1 1 calc R . . . .
C30 C 0.0155(2) 0.3346(3) 0.25594(18) 0.0563(13) Uani 1 1 d . . . . .
H30 H 0.009815 0.304811 0.232223 0.068 Uiso 1 1 calc R . . . .
C31 C 0.0474(2) 0.3220(2) 0.30149(16) 0.0448(10) Uani 1 1 d . . . . .
H31 H 0.063368 0.284451 0.308242 0.054 Uiso 1 1 calc R . . . .
C32 C 0.1812(2) 0.1152(2) 0.3277(2) 0.0535(13) Uani 1 1 d . . . . .
C33 C 0.1206(2) 0.1112(2) 0.3330(3) 0.0668(17) Uani 1 1 d . . . . .
H33 H 0.108244 0.106974 0.364125 0.080 Uiso 1 1 calc R . . . .
C34 C 0.0790(3) 0.1136(3) 0.2909(3) 0.086(2) Uani 1 1 d . . . . .
H34 H 0.038686 0.110626 0.293910 0.104 Uiso 1 1 calc R . . . .
C35 C 0.0968(4) 0.1203(3) 0.2456(4) 0.096(3) Uani 1 1 d . . . . .
H35 H 0.068484 0.122774 0.217974 0.115 Uiso 1 1 calc R . . . .
C36 C 0.1568(3) 0.1236(3) 0.2398(3) 0.080(2) Uani 1 1 d . . . . .
H36 H 0.168783 0.127390 0.208586 0.096 Uiso 1 1 calc R . . . .
C37 C 0.1986(3) 0.1210(2) 0.2815(2) 0.0603(14) Uani 1 1 d . . . . .
H37 H 0.238881 0.123312 0.278088 0.072 Uiso 1 1 calc R . . . .
C38 C 0.20232(19) 0.09619(19) 0.4335(2) 0.0481(12) Uani 1 1 d . . . . .
C39 C 0.1945(4) 0.1366(3) 0.4753(4) 0.064(3) Uani 0.647(6) 1 d . . P D 1
H39 H 0.206615 0.175962 0.473736 0.077 Uiso 0.647(6) 1 calc R . P D 1
C40 C 0.1695(5) 0.1172(5) 0.5171(4) 0.072(3) Uani 0.647(6) 1 d . U P D 1
H40 H 0.166711 0.141515 0.544257 0.086 Uiso 0.647(6) 1 calc R . P D 1
C41 C 0.1487(3) 0.0578(2) 0.5146(3) 0.0743(19) Uani 1 1 d . . . . .
H41A H 0.143550 0.049382 0.547174 0.089 Uiso 0.353(6) 1 calc R . P D 2
H41 H 0.125(5) 0.042(5) 0.547(4) 0.089 Uiso 0.647(6) 1 d R . P D 1
C42 C 0.1661(3) 0.0197(2) 0.4829(2) 0.0707(17) Uani 1 1 d . . . . .
H42 H 0.160554 -0.020656 0.487841 0.085 Uiso 1 1 calc R . . . .
C43 C 0.1927(3) 0.0381(2) 0.4422(2) 0.0655(16) Uani 1 1 d . . . . .
H43 H 0.204144 0.009730 0.420474 0.079 Uiso 1 1 calc R . . . .
C44 C 0.29250(19) 0.06756(18) 0.3708(2) 0.0457(11) Uani 1 1 d . . . . .
H44A H 0.273707 0.028883 0.366613 0.055 Uiso 1 1 calc R . . . .
H44B H 0.308986 0.077075 0.340505 0.055 Uiso 1 1 calc R . . . .
C45 C 0.37175(17) 0.00936(17) 0.41758(16) 0.0351(9) Uani 1 1 d . . . . .
C46 C 0.36629(19) -0.03474(18) 0.38196(18) 0.0412(10) Uani 1 1 d . . . . .
H46 H 0.341912 -0.028779 0.352406 0.049 Uiso 1 1 calc R . . . .
C47 C 0.3971(2) -0.08790(19) 0.39020(19) 0.0484(11) Uani 1 1 d . . . . .
H47 H 0.392668 -0.117398 0.366176 0.058 Uiso 1 1 calc R . . . .
C48 C 0.4338(2) -0.0975(2) 0.4329(2) 0.0485(11) Uani 1 1 d . . . . .
H48 H 0.454633 -0.133014 0.437875 0.058 Uiso 1 1 calc R . . . .
C49 C 0.4397(2) -0.0537(2) 0.46901(18) 0.0449(10) Uani 1 1 d . . . . .
H49 H 0.464045 -0.060026 0.498506 0.054 Uiso 1 1 calc R . . . .
C50 C 0.40927(19) -0.00087(19) 0.46105(17) 0.0402(9) Uani 1 1 d . . . . .
H50 H 0.413937 0.028487 0.485178 0.048 Uiso 1 1 calc R . . . .
C51 C 0.38093(19) 0.11627(18) 0.4131(2) 0.0444(10) Uani 1 1 d . . . . .
H51A H 0.393254 0.121426 0.380507 0.053 Uiso 1 1 calc R . . . .
H51B H 0.416260 0.107355 0.435688 0.053 Uiso 1 1 calc R . . . .
C52 C 0.41143(18) 0.23552(18) 0.42641(17) 0.0389(9) Uani 1 1 d . . . . .
C53 C 0.4280(2) 0.2443(2) 0.3794(2) 0.0581(14) Uani 1 1 d . . . . .
H53 H 0.408908 0.223346 0.352618 0.070 Uiso 1 1 calc R . . . .
C54 C 0.4731(3) 0.2841(3) 0.3723(3) 0.083(2) Uani 1 1 d . . . . .
H54 H 0.483608 0.290106 0.340798 0.099 Uiso 1 1 calc R . . . .
C55 C 0.5018(3) 0.3143(3) 0.4110(4) 0.094(3) Uani 1 1 d . . . . .
H55 H 0.532034 0.340895 0.406237 0.113 Uiso 1 1 calc R . . . .
C56 C 0.4863(3) 0.3054(3) 0.4566(3) 0.094(2) Uani 1 1 d . . . . .
H56 H 0.506569 0.325900 0.483091 0.113 Uiso 1 1 calc R . . . .
C57 C 0.4406(2) 0.2664(3) 0.4656(2) 0.0638(15) Uani 1 1 d . . . . .
H57 H 0.430178 0.261470 0.497340 0.077 Uiso 1 1 calc R . . . .
C58 C 0.3403(3) 0.1818(2) 0.4972(2) 0.0578(13) Uani 1 1 d . . . . .
C59 C 0.3406(4) 0.1305(3) 0.5232(3) 0.073(2) Uani 0.818(5) 1 d . . P E 1
H59 H 0.348677 0.094940 0.507914 0.087 Uiso 0.818(5) 1 calc R . P E 1
C60 C 0.3294(5) 0.1297(4) 0.5717(3) 0.097(3) Uani 0.818(5) 1 d . . P E 1
H60 H 0.331306 0.093965 0.588918 0.116 Uiso 0.818(5) 1 calc R . P E 1
C61 C 0.3155(4) 0.1804(3) 0.5948(3) 0.074(2) Uani 0.818(5) 1 d . . P E 1
H61 H 0.308557 0.179286 0.627693 0.089 Uiso 0.818(5) 1 calc R . P E 1
C62 C 0.3118(3) 0.2333(3) 0.5697(2) 0.0570(16) Uani 0.818(5) 1 d . . P E 1
H62 H 0.301616 0.267831 0.585332 0.068 Uiso 0.818(5) 1 calc R . P E 1
C63 C 0.3232(2) 0.2352(2) 0.5216(2) 0.0440(12) Uani 0.818(5) 1 d . . P E 1
H63 H 0.320007 0.271021 0.504410 0.053 Uiso 0.818(5) 1 calc R . P E 1
C59' C 0.4032(4) 0.1500(4) 0.5200(4) 0.073(2) Uani 0.182(5) 1 d . . P E 2
H59' H 0.437067 0.149667 0.503759 0.087 Uiso 0.182(5) 1 calc R . P E 2
C60' C 0.4009(5) 0.1238(4) 0.5656(4) 0.097(3) Uani 0.182(5) 1 d G . P E 2
H60' H 0.435569 0.109689 0.583646 0.116 Uiso 0.182(5) 1 calc R . P E 2
C61' C 0.3471(5) 0.1186(5) 0.5844(4) 0.074(2) Uani 0.182(5) 1 d G . P E 2
H61' H 0.345497 0.101024 0.615027 0.089 Uiso 0.182(5) 1 calc R . P E 2
C62' C 0.2955(5) 0.1396(5) 0.5575(4) 0.0570(16) Uani 0.182(5) 1 d G . P E 2
H62' H 0.259302 0.136151 0.570136 0.068 Uiso 0.182(5) 1 calc R . P E 2
C63' C 0.2978(5) 0.1658(4) 0.5119(4) 0.0440(12) Uani 0.182(5) 1 d G . P E 2
H63' H 0.262056 0.170835 0.491647 0.053 Uiso 0.182(5) 1 calc R . P E 2
C64 C 0.88870(12) 0.19103(12) 0.32595(12) 0.0309(8) Uani 1 1 d G . . . .
C65 C 0.73227(13) 0.19203(13) 0.33874(11) 0.0326(8) Uani 1 1 d G . . . .
C66 C 0.87061(15) 0.32327(14) 0.30257(15) 0.0389(9) Uani 1 1 d G . . . .
H66A H 0.899148 0.295140 0.292320 0.047 Uiso 1 1 calc R . . . .
H66B H 0.869730 0.357205 0.280600 0.047 Uiso 1 1 calc R . . . .
C67 C 0.89247(18) 0.34394(19) 0.35478(17) 0.0410(10) Uani 1 1 d . . . . .
H67A H 0.931998 0.360500 0.354668 0.049 Uiso 1 1 calc R . . . .
H67B H 0.866717 0.375868 0.363120 0.049 Uiso 1 1 calc R . . . .
C68 C 0.89524(16) 0.29807(19) 0.39518(16) 0.0363(9) Uani 1 1 d . . . . .
H68A H 0.907562 0.317444 0.426509 0.044 Uiso 1 1 calc R . . . .
H68B H 0.925552 0.269139 0.389845 0.044 Uiso 1 1 calc R . . . .
C69 C 0.88686(18) 0.07277(18) 0.38558(16) 0.0373(9) Uani 1 1 d . . . . .
C70 C 0.91397(18) 0.07699(18) 0.43402(16) 0.0374(9) Uani 1 1 d . . . . .
H70 H 0.894870 0.096729 0.457573 0.045 Uiso 1 1 calc R . . . .
C71 C 0.9694(2) 0.05175(19) 0.44714(19) 0.0453(10) Uani 1 1 d . . . . .
H71 H 0.987428 0.055122 0.479515 0.054 Uiso 1 1 calc R . . . .
C72 C 0.9982(2) 0.0219(2) 0.4133(2) 0.0579(13) Uani 1 1 d . . . . .
H72 H 1.034931 0.004402 0.422893 0.070 Uiso 1 1 calc R . . . .
C73 C 0.9727(3) 0.0180(3) 0.3655(2) 0.0748(19) Uani 1 1 d . . . . .
H73 H 0.992506 -0.001527 0.342230 0.090 Uiso 1 1 calc R . . . .
C74 C 0.9168(2) 0.0434(3) 0.3514(2) 0.0610(14) Uani 1 1 d . . . . .
H74 H 0.899562 0.040565 0.318784 0.073 Uiso 1 1 calc R . . . .
C75 C 0.77114(18) 0.09612(18) 0.41721(16) 0.0366(9) Uani 1 1 d . . . . .
C76 C 0.78259(19) 0.13189(19) 0.45866(16) 0.0391(9) Uani 1 1 d . . . . .
H76 H 0.812691 0.160164 0.460110 0.047 Uiso 1 1 calc R . . . .
C77 C 0.7496(2) 0.1259(2) 0.49785(17) 0.0468(11) Uani 1 1 d . . . . .
H77 H 0.757986 0.149556 0.525767 0.056 Uiso 1 1 calc R . . . .
C78 C 0.7048(2) 0.0851(3) 0.49537(19) 0.0556(13) Uani 1 1 d . . . . .
H78 H 0.682731 0.081076 0.521791 0.067 Uiso 1 1 calc R . . . .
C79 C 0.6918(2) 0.0497(3) 0.4543(2) 0.0602(14) Uani 1 1 d . . . . .
H79 H 0.660789 0.022432 0.452923 0.072 Uiso 1 1 calc R . . . .
C80 C 0.7248(2) 0.0549(2) 0.41543(18) 0.0495(11) Uani 1 1 d . . . . .
H80 H 0.716249 0.030802 0.387789 0.059 Uiso 1 1 calc R . . . .
C81 C 0.7824(2) 0.0557(2) 0.31812(17) 0.0429(10) Uani 1 1 d . . . . .
H81 H 0.773800 0.016663 0.325731 0.052 Uiso 1 1 calc R . . . .
C82 C 0.77128(19) 0.0750(2) 0.27227(17) 0.0423(10) Uani 1 1 d . . . . .
H82 H 0.754868 0.049898 0.247202 0.051 Uiso 1 1 calc R . . . .
C83 C 0.84889(19) 0.14716(18) 0.22096(14) 0.0342(8) Uani 1 1 d . . . . .
C84 C 0.8723(2) 0.09328(19) 0.20826(15) 0.0405(9) Uani 1 1 d . . . . .
H84 H 0.854636 0.058053 0.216693 0.049 Uiso 1 1 calc R . . . .
C85 C 0.9216(2) 0.0915(2) 0.18326(17) 0.0481(11) Uani 1 1 d . . . . .
H85 H 0.937088 0.055021 0.175196 0.058 Uiso 1 1 calc R . . . .
C86 C 0.9478(2) 0.1428(2) 0.17018(16) 0.0473(11) Uani 1 1 d . . . . .
H86 H 0.981183 0.141101 0.153446 0.057 Uiso 1 1 calc R . . . .
C87 C 0.9249(2) 0.1969(2) 0.18174(16) 0.0478(11) Uani 1 1 d . . . . .
H87 H 0.942527 0.231787 0.172539 0.057 Uiso 1 1 calc R . . . .
C88 C 0.8750(2) 0.1993(2) 0.20738(15) 0.0430(10) Uani 1 1 d . . . . .
H88 H 0.859485 0.235790 0.215279 0.052 Uiso 1 1 calc R . . . .
C89 C 0.7239(2) 0.1800(2) 0.22109(17) 0.0524(13) Uani 1 1 d . . . . .
C90 C 0.7284(3) 0.2248(3) 0.1871(2) 0.0684(18) Uani 1 1 d . . . . .
H90 H 0.765746 0.238489 0.181485 0.082 Uiso 1 1 calc R . . . .
C91 C 0.6771(4) 0.2497(3) 0.1610(3) 0.102(3) Uani 1 1 d . . . . .
H91 H 0.679804 0.279621 0.137892 0.123 Uiso 1 1 calc R . . . .
C92 C 0.6221(4) 0.2283(5) 0.1707(3) 0.118(4) Uani 1 1 d . . . . .
H92 H 0.587743 0.244809 0.153981 0.142 Uiso 1 1 calc R . . . .
C93 C 0.6170(3) 0.1850(5) 0.2033(3) 0.115(4) Uani 1 1 d . . . . .
H93 H 0.579316 0.171835 0.208643 0.138 Uiso 1 1 calc R . . . .
C94 C 0.6676(2) 0.1588(4) 0.2298(2) 0.082(2) Uani 1 1 d . . . . .
H94 H 0.664044 0.128394 0.252400 0.099 Uiso 1 1 calc R . . . .
C95 C 0.75256(18) 0.42099(18) 0.26820(15) 0.0350(8) Uani 1 1 d . . . . .
C96 C 0.74283(19) 0.3971(2) 0.22072(15) 0.0386(9) Uani 1 1 d . . . . .
H96 H 0.711174 0.371208 0.212413 0.046 Uiso 1 1 calc R . . . .
C97 C 0.7802(2) 0.4117(2) 0.18589(17) 0.0485(11) Uani 1 1 d . . . . .
H97 H 0.773602 0.395213 0.154445 0.058 Uiso 1 1 calc R . . . .
C98 C 0.8269(2) 0.4504(2) 0.19737(19) 0.0513(12) Uani 1 1 d . . . . .
H98 H 0.851942 0.459966 0.173922 0.062 Uiso 1 1 calc R . . . .
C99 C 0.8362(2) 0.4748(2) 0.2443(2) 0.0502(11) Uani 1 1 d . . . . .
H99 H 0.867535 0.501247 0.252140 0.060 Uiso 1 1 calc R . . . .
C100 C 0.7995(2) 0.4604(2) 0.27978(17) 0.0440(10) Uani 1 1 d . . . . .
H100 H 0.806184 0.477103 0.311153 0.053 Uiso 1 1 calc R . . . .
C101 C 0.63992(18) 0.3687(2) 0.28502(15) 0.0406(10) Uani 1 1 d . . . . .
C102 C 0.6180(2) 0.3135(2) 0.29558(17) 0.0466(11) Uani 1 1 d . . . . .
H102 H 0.640518 0.288278 0.317485 0.056 Uiso 1 1 calc R . . . .
C103 C 0.5617(2) 0.2955(3) 0.2731(2) 0.0631(15) Uani 1 1 d . . . . .
H103 H 0.547232 0.257982 0.279474 0.076 Uiso 1 1 calc R . . . .
C104 C 0.5281(2) 0.3334(4) 0.2418(2) 0.0717(19) Uani 1 1 d . . . . .
H104 H 0.490434 0.321925 0.227670 0.086 Uiso 1 1 calc R . . . .
C105 C 0.5496(2) 0.3878(4) 0.2314(2) 0.078(2) Uani 1 1 d . . . . .
H105 H 0.526524 0.412857 0.209772 0.094 Uiso 1 1 calc R . . . .
C106 C 0.6057(2) 0.4065(3) 0.25268(17) 0.0573(14) Uani 1 1 d . . . . .
H106 H 0.619990 0.443766 0.245348 0.069 Uiso 1 1 calc R . . . .
C107 C 0.6909(2) 0.46305(19) 0.34842(15) 0.0407(10) Uani 1 1 d . . . . .
H10A H 0.725744 0.488328 0.354220 0.049 Uiso 1 1 calc R . . . .
H10B H 0.660495 0.484557 0.327425 0.049 Uiso 1 1 calc R . . . .
C108 C 0.6097(2) 0.4553(2) 0.40298(16) 0.0427(10) Uani 1 1 d . . . . .
C109 C 0.5650(3) 0.4672(4) 0.3647(2) 0.079(2) Uani 1 1 d . . . . .
H109 H 0.574623 0.471342 0.332746 0.095 Uiso 1 1 calc R . . . .
C110 C 0.5069(3) 0.4730(5) 0.3734(3) 0.118(4) Uani 1 1 d . . . . .
H110 H 0.477899 0.480354 0.346902 0.141 Uiso 1 1 calc R . . . .
C111 C 0.4904(3) 0.4682(4) 0.4195(2) 0.084(2) Uani 1 1 d . . . . .
H111 H 0.450843 0.472811 0.424949 0.101 Uiso 1 1 calc R . . . .
C112 C 0.5337(2) 0.4565(3) 0.4576(2) 0.0593(13) Uani 1 1 d . . . . .
H112 H 0.523306 0.452438 0.489403 0.071 Uiso 1 1 calc R . . . .
C113 C 0.5924(2) 0.4505(2) 0.45004(17) 0.0467(11) Uani 1 1 d . . . . .
H113 H 0.620967 0.443110 0.476809 0.056 Uiso 1 1 calc R . . . .
C114 C 0.71646(18) 0.43861(17) 0.43404(14) 0.0335(8) Uani 1 1 d . . . . .
H11A H 0.702174 0.446582 0.465496 0.040 Uiso 1 1 calc R . . . .
H11B H 0.749306 0.465398 0.430805 0.040 Uiso 1 1 calc R . . . .
C115 C 0.80980(16) 0.36349(16) 0.47819(13) 0.0269(7) Uani 1 1 d . . . . .
C116 C 0.85243(17) 0.40687(17) 0.47336(14) 0.0315(8) Uani 1 1 d . . . . .
H116 H 0.845473 0.435500 0.448777 0.038 Uiso 1 1 calc R . . . .
C117 C 0.90524(18) 0.40771(18) 0.50497(15) 0.0357(8) Uani 1 1 d . . . . .
H117 H 0.933760 0.436621 0.501452 0.043 Uiso 1 1 calc R . . . .
C118 C 0.9152(2) 0.3656(2) 0.54151(16) 0.0428(10) Uani 1 1 d . . . . .
H118 H 0.950124 0.366801 0.563342 0.051 Uiso 1 1 calc R . . . .
C119 C 0.8738(2) 0.32160(19) 0.54598(16) 0.0446(11) Uani 1 1 d . . . . .
H119 H 0.881271 0.292693 0.570289 0.054 Uiso 1 1 calc R . . . .
C120 C 0.82102(19) 0.32031(17) 0.51444(14) 0.0347(8) Uani 1 1 d . . . . .
H120 H 0.793193 0.290591 0.517531 0.042 Uiso 1 1 calc R . . . .
C121 C 0.69058(17) 0.31815(17) 0.46338(14) 0.0309(8) Uani 1 1 d . . . . .
C122 C 0.6760(2) 0.3348(2) 0.50973(15) 0.0418(10) Uani 1 1 d . . . . .
H122 H 0.691684 0.369492 0.524475 0.050 Uiso 1 1 calc R . . . .
C123 C 0.6387(2) 0.3003(2) 0.53360(18) 0.0547(13) Uani 1 1 d . . . . .
H123 H 0.628438 0.312185 0.564095 0.066 Uiso 1 1 calc R . . . .
C124 C 0.6165(3) 0.2486(3) 0.5129(2) 0.0706(17) Uani 1 1 d . . . . .
H124 H 0.591749 0.225020 0.529681 0.085 Uiso 1 1 calc R . . . .
C125 C 0.6305(3) 0.2311(3) 0.4676(2) 0.0685(16) Uani 1 1 d . . . . .
H125 H 0.615315 0.195622 0.453820 0.082 Uiso 1 1 calc R . . . .
C126 C 0.6669(2) 0.2658(2) 0.44227(18) 0.0465(11) Uani 1 1 d . . . . .
H126 H 0.675569 0.254264 0.411202 0.056 Uiso 1 1 calc R . . . .
C39A C 0.1648(9) 0.1318(7) 0.4503(8) 0.064(3) Uani 0.353(6) 1 d . . P D 2
H39A H 0.155893 0.168026 0.434809 0.077 Uiso 0.353(6) 1 calc R . P D 2
C40A C 0.1385(6) 0.1161(6) 0.4904(5) 0.041(3) Uani 0.353(6) 1 d . U P D 2
H40A H 0.113232 0.143090 0.503087 0.049 Uiso 0.353(6) 1 calc R . P D 2
C127 C 0.5518(3) 0.0630(3) 0.3470(3) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.526929 0.058991 0.315591 0.104 Uiso 1 1 calc R . . A .
H12B H 0.592732 0.056131 0.341406 0.104 Uiso 1 1 calc R . . A .
C128 C 0.4517(5) 0.2106(7) 0.1299(4) 0.193(8) Uani 1 1 d . . . . .
H12C H 0.409439 0.204833 0.120208 0.232 Uiso 1 1 calc R . . . .
H12D H 0.459459 0.208735 0.165597 0.232 Uiso 1 1 calc R . . . .
C129 C 0.0956(5) 0.3309(5) 0.1385(5) 0.166(7) Uani 0.788(3) 1 d D . P C 1
H12E H 0.059380 0.347529 0.148491 0.200 Uiso 0.788(3) 1 calc R . P C 1
H12F H 0.093011 0.334817 0.102855 0.200 Uiso 0.788(3) 1 calc R . P C 1
C130 C 0.1961(13) 0.392(3) 0.1847(10) 0.166(7) Uani 0.212(3) 1 d D . P C 2
H13A H 0.227808 0.417042 0.199643 0.200 Uiso 0.212(3) 1 calc R . P C 2
H13B H 0.207541 0.350350 0.190369 0.200 Uiso 0.212(3) 1 calc R . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
Ni1 S1 Fe1 90.19(4) . . ?
C3 S1 Fe1 105.64(15) . . ?
C3 S1 Ni1 101.25(17) . . ?
Ni1 S2 Fe1 89.77(4) . . ?
C5 S2 Fe1 105.16(16) . . ?
C5 S2 Ni1 100.31(15) . . ?
Ni2 S3 Fe2 92.15(4) . . ?
C66 S3 Fe2 105.82(12) . . ?
C66 S3 Ni2 97.84(12) . . ?
Ni2 S4 Fe2 91.55(4) . . ?
C68 S4 Fe2 106.43(13) . . ?
C68 S4 Ni2 97.31(14) . . ?
S1 Fe1 S2 78.84(4) . . ?
P1 Fe1 S1 177.13(4) . . ?
P1 Fe1 S2 98.29(4) . . ?
P1 Fe1 P2 87.96(4) . . ?
P2 Fe1 S1 94.90(4) . . ?
P2 Fe1 S2 173.19(4) . . ?
C1 Fe1 S1 94.14(13) . . ?
C1 Fe1 S2 95.64(13) . . ?
C1 Fe1 P1 86.11(13) . . ?
C1 Fe1 P2 87.43(13) . . ?
C2 Fe1 S1 93.05(12) . . ?
C2 Fe1 S2 90.53(12) . . ?
C2 Fe1 P1 86.96(12) . . ?
C2 Fe1 P2 87.10(12) . . ?
C2 Fe1 C1 171.31(17) . . ?
S3 Fe2 S4 78.53(4) . . ?
P5 Fe2 S3 175.57(4) . . ?
P5 Fe2 S4 102.38(4) . . ?
P6 Fe2 S3 91.68(4) . . ?
P6 Fe2 S4 169.82(4) . . ?
P6 Fe2 P5 87.18(4) . . ?
C64 Fe2 S3 95.52(9) . . ?
C64 Fe2 S4 93.25(11) . . ?
C64 Fe2 P5 88.77(9) . . ?
C64 Fe2 P6 90.41(11) . . ?
C65 Fe2 S3 91.41(10) . . ?
C65 Fe2 S4 89.67(10) . . ?
C65 Fe2 P5 84.27(10) . . ?
C65 Fe2 P6 87.81(10) . . ?
C65 Fe2 C64 172.89(15) . . ?
C44 N1 C51 113.2(4) . . ?
C45 N1 C44 115.4(3) . . ?
C45 N1 C51 112.7(3) . . ?
C108 N2 C107 123.7(3) . . ?
C108 N2 C114 122.7(3) . . ?
C114 N2 C107 113.1(3) . . ?
S1 Ni1 S2 81.87(4) . . ?
P3 Ni1 S1 94.05(4) . . ?
P3 Ni1 S2 175.67(5) . . ?
P4 Ni1 S1 175.21(4) . . ?
P4 Ni1 S2 93.83(4) . . ?
P4 Ni1 P3 90.30(4) . . ?
S3 Ni2 S4 81.36(4) . . ?
P7 Ni2 S3 91.38(4) . . ?
P7 Ni2 S4 172.20(4) . . ?
P8 Ni2 S3 171.20(4) . . ?
P8 Ni2 S4 90.79(4) . . ?
P8 Ni2 P7 96.24(4) . . ?
C6 P1 Fe1 117.38(13) . . ?
C12 P1 Fe1 117.68(14) . . ?
C12 P1 C6 104.53(19) . . ?
C18 P1 Fe1 106.44(13) . . ?
C18 P1 C6 104.61(18) . . ?
C18 P1 C12 104.8(2) . . ?
C19 P2 Fe1 107.13(13) . . ?
C19 P2 C20 104.03(18) . . ?
C19 P2 C26 105.25(19) . . ?
C20 P2 Fe1 115.83(13) . . ?
C26 P2 Fe1 115.86(13) . . ?
C26 P2 C20 107.57(18) . . ?
C32 P3 Ni1 110.62(16) . . ?
C32 P3 C44 102.6(2) . . ?
C38 P3 Ni1 114.65(16) . . ?
C38 P3 C32 106.8(3) . . ?
C38 P3 C44 105.0(2) . . ?
C44 P3 Ni1 116.12(14) . . ?
C51 P4 Ni1 116.40(16) . . ?
C52 P4 Ni1 113.01(15) . . ?
C52 P4 C51 100.06(19) . . ?
C52 P4 C58 107.6(2) . . ?
C58 P4 Ni1 110.55(19) . . ?
C58 P4 C51 108.5(3) . . ?
C69 P5 Fe2 119.26(14) . . ?
C75 P5 Fe2 115.55(14) . . ?
C75 P5 C69 106.37(19) . . ?
C75 P5 C81 105.8(2) . . ?
C81 P5 Fe2 105.33(16) . . ?
C81 P5 C69 103.0(2) . . ?
C82 P6 Fe2 106.88(15) . . ?
C82 P6 C83 105.37(19) . . ?
C82 P6 C89 106.1(2) . . ?
C83 P6 Fe2 115.57(13) . . ?
C89 P6 Fe2 114.67(14) . . ?
C89 P6 C83 107.4(2) . . ?
C95 P7 Ni2 109.56(13) . . ?
C95 P7 C107 103.92(19) . . ?
C101 P7 Ni2 115.86(16) . . ?
C101 P7 C95 105.94(19) . . ?
C101 P7 C107 103.9(2) . . ?
C107 P7 Ni2 116.51(14) . . ?
C114 P8 Ni2 115.95(13) . . ?
C115 P8 Ni2 111.39(12) . . ?
C115 P8 C114 102.36(17) . . ?
C121 P8 Ni2 115.87(13) . . ?
C121 P8 C114 105.28(18) . . ?
C121 P8 C115 104.54(17) . . ?
F1 P9 F2 92.6(2) . . ?
F1 P9 F3 92.0(2) . . ?
F1 P9 F4 91.1(2) . . ?
F1 P9 F5 89.4(2) . . ?
F1 P9 F6 178.1(2) . . ?
F2 P9 F3 91.2(2) . . ?
F2 P9 F6 88.9(2) . . ?
F3 P9 F6 88.97(19) . . ?
F4 P9 F2 176.2(2) . . ?
F4 P9 F3 89.03(19) . . ?
F4 P9 F5 91.31(19) . . ?
F4 P9 F6 87.28(17) . . ?
F5 P9 F2 88.3(2) . . ?
F5 P9 F3 178.6(2) . . ?
F5 P9 F6 89.67(17) . . ?
F7 P10 F9 89.2(3) . . ?
F7 P10 F11A 104.3(7) . . ?
F8 P10 F7 85.7(4) . . ?
F8 P10 F9 85.4(4) . . ?
F8 P10 F10 172.3(5) . . ?
F10 P10 F7 86.7(4) . . ?
F10 P10 F9 96.0(7) . . ?
F11 P10 F7 86.1(3) . . ?
F11 P10 F8 91.4(5) . . ?
F11 P10 F9 174.5(4) . . ?
F11 P10 F10 86.5(7) . . ?
F11 P10 F12 96.1(3) . . ?
F12 P10 F7 175.3(3) . . ?
F12 P10 F8 98.4(4) . . ?
F12 P10 F9 88.8(3) . . ?
F12 P10 F10 89.3(4) . . ?
F12 P10 F11A 79.6(7) . . ?
F8A P10 F7 93.4(9) . . ?
F8A P10 F12 89.5(9) . . ?
F8A P10 F9A 103.9(10) . . ?
F8A P10 F10A 163.7(13) . . ?
F8A P10 F11A 84.6(9) . . ?
F9A P10 F7 85.2(6) . . ?
F9A P10 F12 90.5(6) . . ?
F9A P10 F10A 88.9(11) . . ?
F9A P10 F11A 166.9(8) . . ?
F10A P10 F7 97.7(8) . . ?
F10A P10 F12 80.3(8) . . ?
F10A P10 F11A 81.1(11) . . ?
F13 P11 F14 87.8(3) . . ?
F13 P11 F15 91.7(5) . . ?
F13 P11 F16 86.0(4) . . ?
F13 P11 F17 89.4(5) . . ?
F13 P11 F18 178.3(5) . . ?
F15 P11 F14 89.8(3) . . ?
F16 P11 F14 173.7(4) . . ?
F16 P11 F15 89.1(4) . . ?
F16 P11 F17 93.2(4) . . ?
F17 P11 F14 88.0(3) . . ?
F17 P11 F15 177.5(3) . . ?
F18 P11 F14 92.7(3) . . ?
F18 P11 F15 89.9(5) . . ?
F18 P11 F16 93.5(4) . . ?
F18 P11 F17 89.1(4) . . ?
F19 P12 F22 93.7(3) . . ?
F19 P12 F23 87.4(2) . . ?
F19 P12 F24 177.4(3) . . ?
F20 P12 F19 88.3(3) . . ?
F20 P12 F22 175.6(3) . . ?
F20 P12 F23 89.1(2) . . ?
F20 P12 F24 92.0(3) . . ?
F21 P12 F19 93.4(3) . . ?
F21 P12 F20 90.8(3) . . ?
F21 P12 F22 93.0(3) . . ?
F21 P12 F23 179.2(3) . . ?
F21 P12 F24 89.2(3) . . ?
F22 P12 F23 87.1(2) . . ?
F22 P12 F24 85.9(3) . . ?
F24 P12 F23 90.0(2) . . ?
O1 C1 Fe1 175.7(4) . . ?
O2 C2 Fe1 174.6(3) . . ?
S1 C3 H3A 108.6 . . ?
S1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 S1 114.6(3) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C3 116.3(4) . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
S2 C5 H5A 108.4 . . ?
S2 C5 H5B 108.4 . . ?
C4 C5 S2 115.4(3) . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 P1 119.4(3) . . ?
C11 C6 P1 121.7(3) . . ?
C11 C6 C7 118.9(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C13 C12 P1 119.7(4) . . ?
C17 C12 P1 120.0(4) . . ?
C17 C12 C13 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 121.0 . . ?
C16 C17 C12 118.0(5) . . ?
C16 C17 H17 121.0 . . ?
P1 C18 H18 120.0 . . ?
C19 C18 P1 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
P2 C19 H19 120.7 . . ?
C18 C19 P2 118.5(3) . . ?
C18 C19 H19 120.7 . . ?
C21 C20 P2 119.9(3) . . ?
C25 C20 P2 119.9(3) . . ?
C25 C20 C21 120.0(4) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P2 120.3(3) . . ?
C27 C26 C31 119.4(4) . . ?
C31 C26 P2 120.2(3) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.1(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.5(5) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 H31 120.7 . . ?
C30 C31 C26 118.7(5) . . ?
C30 C31 H31 120.7 . . ?
C33 C32 P3 120.4(5) . . ?
C37 C32 P3 119.3(4) . . ?
C37 C32 C33 119.7(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(7) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(7) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.9(8) . . ?
C37 C36 H36 120.5 . . ?
C32 C37 C36 120.8(6) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 P3 119.7(4) . . ?
C43 C38 P3 124.4(4) . . ?
C43 C38 C39 114.9(6) . . ?
C39A C38 P3 115.2(9) . . ?
C39A C38 C43 114.3(8) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.0(7) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 H40 122.6 . . ?
C39 C40 C41 114.8(9) . . ?
C41 C40 H40 122.6 . . ?
C40 C41 H41 116(5) . . ?
C42 C41 C40 121.6(7) . . ?
C42 C41 H41A 125.4 . . ?
C42 C41 H41 121(5) . . ?
C42 C41 C40A 109.3(7) . . ?
C40A C41 H41A 125.4 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(5) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C42 121.6(5) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
N1 C44 P3 111.7(3) . . ?
N1 C44 H44A 109.3 . . ?
N1 C44 H44B 109.3 . . ?
P3 C44 H44A 109.3 . . ?
P3 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 N1 123.1(4) . . ?
C46 C45 C50 118.2(4) . . ?
C50 C45 N1 118.7(4) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.1(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(4) . . ?
C49 C50 H50 119.4 . . ?
N1 C51 P4 115.2(3) . . ?
N1 C51 H51A 108.5 . . ?
N1 C51 H51B 108.5 . . ?
P4 C51 H51A 108.5 . . ?
P4 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 P4 117.5(4) . . ?
C57 C52 P4 123.2(4) . . ?
C57 C52 C53 119.2(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(6) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5(7) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.3(6) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122.4(7) . . ?
C57 C56 H56 118.8 . . ?
C52 C57 C56 118.4(6) . . ?
C52 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C59 C58 P4 124.7(5) . . ?
C59 C58 C63 116.9(5) . . ?
C63 C58 P4 117.9(4) . . ?
C59' C58 P4 101.3(4) . . ?
C63' C58 P4 124.4(7) . . ?
C63' C58 C59' 117.1(8) . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C60 121.5(6) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(7) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(7) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(6) . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 119.8 . . ?
C62 C63 C58 120.3(5) . . ?
C62 C63 H63 119.8 . . ?
C58 C59' H59' 123.2 . . ?
C60' C59' C58 113.5(4) . . ?
C60' C59' H59' 123.2 . . ?
C59' C60' H60' 120.0 . . ?
C61' C60' C59' 120.0 . . ?
C61' C60' H60' 120.0 . . ?
C60' C61' H61' 120.0 . . ?
C62' C61' C60' 120.0 . . ?
C62' C61' H61' 120.0 . . ?
C61' C62' H62' 120.0 . . ?
C61' C62' C63' 120.0 . . ?
C63' C62' H62' 120.0 . . ?
C58 C63' C62' 125.1(6) . . ?
C58 C63' H63' 117.4 . . ?
C62' C63' H63' 117.4 . . ?
O3 C64 Fe2 176.9(3) . . ?
O4 C65 Fe2 174.7(3) . . ?
S3 C66 H66A 108.5 . . ?
S3 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
C67 C66 S3 115.1(2) . . ?
C67 C66 H66A 108.5 . . ?
C67 C66 H66B 108.5 . . ?
C66 C67 H67A 108.0 . . ?
C66 C67 H67B 108.0 . . ?
H67A C67 H67B 107.3 . . ?
C68 C67 C66 117.0(3) . . ?
C68 C67 H67A 108.0 . . ?
C68 C67 H67B 108.0 . . ?
S4 C68 H68A 108.5 . . ?
S4 C68 H68B 108.5 . . ?
C67 C68 S4 114.9(3) . . ?
C67 C68 H68A 108.5 . . ?
C67 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C70 C69 P5 121.7(3) . . ?
C74 C69 P5 119.8(4) . . ?
C74 C69 C70 118.4(4) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 119.9(4) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.2(5) . . ?
C72 C71 H71 119.4 . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.8(5) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.9(5) . . ?
C74 C73 H73 120.1 . . ?
C69 C74 C73 120.7(5) . . ?
C69 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C76 C75 P5 119.4(3) . . ?
C76 C75 C80 118.6(4) . . ?
C80 C75 P5 121.9(3) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(4) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.7(5) . . ?
C78 C77 H77 120.2 . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 121.0(5) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.7(5) . . ?
C80 C79 H79 120.1 . . ?
C75 C80 H80 119.8 . . ?
C79 C80 C75 120.4(5) . . ?
C79 C80 H80 119.8 . . ?
P5 C81 H81 120.2 . . ?
C82 C81 P5 119.6(3) . . ?
C82 C81 H81 120.2 . . ?
P6 C82 H82 120.6 . . ?
C81 C82 P6 118.7(3) . . ?
C81 C82 H82 120.6 . . ?
C84 C83 P6 121.4(3) . . ?
C88 C83 P6 119.3(3) . . ?
C88 C83 C84 119.1(4) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.5(4) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.6(4) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.1(4) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.1 . . ?
C86 C87 C88 119.9(5) . . ?
C88 C87 H87 120.1 . . ?
C83 C88 C87 119.9(4) . . ?
C83 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C90 C89 P6 121.8(4) . . ?
C90 C89 C94 120.3(5) . . ?
C94 C89 P6 117.7(5) . . ?
C89 C90 H90 119.8 . . ?
C89 C90 C91 120.5(7) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 H91 121.0 . . ?
C92 C91 C90 118.0(9) . . ?
C92 C91 H91 121.0 . . ?
C91 C92 H92 118.9 . . ?
C93 C92 C91 122.2(8) . . ?
C93 C92 H92 118.9 . . ?
C92 C93 H93 119.4 . . ?
C92 C93 C94 121.1(9) . . ?
C94 C93 H93 119.4 . . ?
C89 C94 C93 117.9(8) . . ?
C89 C94 H94 121.1 . . ?
C93 C94 H94 121.1 . . ?
C96 C95 P7 120.4(3) . . ?
C100 C95 P7 120.0(3) . . ?
C100 C95 C96 119.2(4) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 C95 120.3(4) . . ?
C97 C96 H96 119.9 . . ?
C96 C97 H97 119.7 . . ?
C98 C97 C96 120.7(5) . . ?
C98 C97 H97 119.7 . . ?
C97 C98 H98 120.4 . . ?
C97 C98 C99 119.2(4) . . ?
C99 C98 H98 120.4 . . ?
C98 C99 H99 119.5 . . ?
C98 C99 C100 120.9(5) . . ?
C100 C99 H99 119.5 . . ?
C95 C100 H100 120.1 . . ?
C99 C100 C95 119.7(4) . . ?
C99 C100 H100 120.1 . . ?
C102 C101 P7 120.4(3) . . ?
C102 C101 C106 119.8(5) . . ?
C106 C101 P7 119.7(4) . . ?
C101 C102 H102 120.1 . . ?
C101 C102 C103 119.9(5) . . ?
C103 C102 H102 120.1 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8(6) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 119.8 . . ?
C105 C104 C103 120.4(5) . . ?
C105 C104 H104 119.8 . . ?
C104 C105 H105 119.5 . . ?
C104 C105 C106 121.0(6) . . ?
C106 C105 H105 119.5 . . ?
C101 C106 C105 119.2(6) . . ?
C101 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
N2 C107 P7 111.7(3) . . ?
N2 C107 H10A 109.3 . . ?
N2 C107 H10B 109.3 . . ?
P7 C107 H10A 109.3 . . ?
P7 C107 H10B 109.3 . . ?
H10A C107 H10B 107.9 . . ?
C109 C108 N2 121.8(4) . . ?
C109 C108 C113 116.6(4) . . ?
C113 C108 N2 121.6(4) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 C108 121.1(5) . . ?
C110 C109 H109 119.5 . . ?
C109 C110 H110 119.0 . . ?
C111 C110 C109 122.0(6) . . ?
C111 C110 H110 119.0 . . ?
C110 C111 H111 121.1 . . ?
C110 C111 C112 117.8(5) . . ?
C112 C111 H111 121.1 . . ?
C111 C112 H112 119.3 . . ?
C111 C112 C113 121.5(5) . . ?
C113 C112 H112 119.3 . . ?
C108 C113 H113 119.5 . . ?
C112 C113 C108 121.1(5) . . ?
C112 C113 H113 119.5 . . ?
N2 C114 P8 112.2(3) . . ?
N2 C114 H11A 109.2 . . ?
N2 C114 H11B 109.2 . . ?
P8 C114 H11A 109.2 . . ?
P8 C114 H11B 109.2 . . ?
H11A C114 H11B 107.9 . . ?
C116 C115 P8 118.9(3) . . ?
C120 C115 P8 121.5(3) . . ?
C120 C115 C116 119.4(4) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 C115 120.4(4) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 120.2 . . ?
C118 C117 C116 119.7(4) . . ?
C118 C117 H117 120.2 . . ?
C117 C118 H118 119.8 . . ?
C117 C118 C119 120.4(4) . . ?
C119 C118 H118 119.8 . . ?
C118 C119 H119 119.9 . . ?
C118 C119 C120 120.3(4) . . ?
C120 C119 H119 119.9 . . ?
C115 C120 H120 120.1 . . ?
C119 C120 C115 119.8(4) . . ?
C119 C120 H120 120.1 . . ?
C122 C121 P8 120.5(3) . . ?
C126 C121 P8 120.6(3) . . ?
C126 C121 C122 118.7(4) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 C121 120.4(4) . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.4(5) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.3(5) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.8 . . ?
C124 C125 C126 120.4(5) . . ?
C126 C125 H125 119.8 . . ?
C121 C126 H126 120.1 . . ?
C125 C126 C121 119.8(4) . . ?
C125 C126 H126 120.1 . . ?
C38 C39A H39A 120.1 . . ?
C38 C39A C40A 119.8(16) . . ?
C40A C39A H39A 120.1 . . ?
C41 C40A H40A 118.9 . . ?
C39A C40A C41 122.2(12) . . ?
C39A C40A H40A 118.9 . . ?
Cl1 C127 Cl2 110.9(4) . . ?
Cl1 C127 H12A 109.5 . . ?
Cl1 C127 H12B 109.5 . . ?
Cl2 C127 H12A 109.5 . . ?
Cl2 C127 H12B 109.5 . . ?
H12A C127 H12B 108.0 . . ?
Cl3 C128 Cl4 106.5(6) . . ?
Cl3 C128 H12C 110.4 . . ?
Cl3 C128 H12D 110.4 . . ?
Cl4 C128 H12C 110.4 . . ?
Cl4 C128 H12D 110.4 . . ?
H12C C128 H12D 108.6 . . ?
Cl5 C129 H12E 108.2 . . ?
Cl5 C129 H12F 108.2 . . ?
Cl6 C129 Cl5 116.5(7) . . ?
Cl6 C129 H12E 108.2 . . ?
Cl6 C129 H12F 108.2 . . ?
H12E C129 H12F 107.3 . . ?
Cl5' C130 H13A 111.4 . . ?
Cl5' C130 H13B 111.4 . . ?
Cl6' C130 Cl5' 102.0(16) . . ?
Cl6' C130 H13A 111.4 . . ?
Cl6' C130 H13B 111.4 . . ?
H13A C130 H13B 109.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Fe1 2.3088(11) . ?
S1 Ni1 2.2391(12) . ?
S1 C3 1.833(4) . ?
S2 Fe1 2.3188(11) . ?
S2 Ni1 2.2459(11) . ?
S2 C5 1.843(5) . ?
S3 Fe2 2.3059(11) . ?
S3 Ni2 2.2405(11) . ?
S3 C66 1.824(3) . ?
S4 Fe2 2.3193(10) . ?
S4 Ni2 2.2501(11) . ?
S4 C68 1.841(4) . ?
Cl1 C127 1.738(8) . ?
Cl2 C127 1.745(8) . ?
Cl3 C128 1.683(12) . ?
Cl4 C128 2.095(18) . ?
Cl5 C129 1.739(8) . ?
Cl6 C129 1.731(9) . ?
Cl5' C130 1.726(10) . ?
Cl6' C130 1.719(10) . ?
F1 P9 1.569(4) . ?
F2 P9 1.582(3) . ?
F3 P9 1.585(3) . ?
F4 P9 1.581(3) . ?
F5 P9 1.581(3) . ?
F6 P9 1.612(3) . ?
F7 P10 1.615(4) . ?
F8 P10 1.593(7) . ?
F9 P10 1.631(7) . ?
F10 P10 1.610(9) . ?
F11 P10 1.510(7) . ?
F12 P10 1.591(4) . ?
F13 P11 1.549(7) . ?
F14 P11 1.592(4) . ?
F15 P11 1.585(6) . ?
F16 P11 1.555(5) . ?
F17 P11 1.572(6) . ?
F18 P11 1.552(7) . ?
F19 P12 1.573(4) . ?
F20 P12 1.570(4) . ?
F21 P12 1.540(4) . ?
F22 P12 1.574(5) . ?
F23 P12 1.596(3) . ?
F24 P12 1.578(4) . ?
F8A P10 1.461(15) . ?
F9A P10 1.469(16) . ?
F10A P10 1.55(3) . ?
F11A P10 1.698(15) . ?
Fe1 P1 2.2254(11) . ?
Fe1 P2 2.2287(11) . ?
Fe1 C1 1.816(4) . ?
Fe1 C2 1.812(4) . ?
Fe2 P5 2.2469(12) . ?
Fe2 P6 2.2223(11) . ?
Fe2 C64 1.812(3) . ?
Fe2 C65 1.796(3) . ?
N1 C44 1.462(6) . ?
N1 C45 1.440(5) . ?
N1 C51 1.468(5) . ?
N2 C107 1.442(5) . ?
N2 C108 1.403(5) . ?
N2 C114 1.436(5) . ?
Ni1 P3 2.1989(12) . ?
Ni1 P4 2.1866(13) . ?
Ni2 P7 2.2102(12) . ?
Ni2 P8 2.1938(11) . ?
O1 C1 1.132(5) . ?
O2 C2 1.137(5) . ?
O3 C64 1.137(4) . ?
O4 C65 1.149(4) . ?
P1 C6 1.814(4) . ?
P1 C12 1.809(4) . ?
P1 C18 1.807(4) . ?
P2 C19 1.802(4) . ?
P2 C20 1.824(4) . ?
P2 C26 1.815(4) . ?
P3 C32 1.813(5) . ?
P3 C38 1.799(5) . ?
P3 C44 1.847(4) . ?
P4 C51 1.834(4) . ?
P4 C52 1.800(4) . ?
P4 C58 1.822(5) . ?
P5 C69 1.816(4) . ?
P5 C75 1.812(4) . ?
P5 C81 1.815(4) . ?
P6 C82 1.799(5) . ?
P6 C83 1.820(4) . ?
P6 C89 1.811(5) . ?
P7 C95 1.816(4) . ?
P7 C101 1.811(5) . ?
P7 C107 1.859(4) . ?
P8 C114 1.849(4) . ?
P8 C115 1.817(4) . ?
P8 C121 1.809(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.516(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.396(6) . ?
C6 C11 1.394(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(7) . ?
C12 C17 1.397(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.355(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.331(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(6) . ?
C20 C25 1.380(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(6) . ?
C26 C31 1.397(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(7) . ?
C32 C37 1.371(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.396(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.353(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(11) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.487(10) . ?
C38 C43 1.353(6) . ?
C38 C39A 1.290(17) . ?
C39 H39 0.9300 . ?
C39 C40 1.402(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.418(11) . ?
C41 H41A 0.9300 . ?
C41 H41 1.15(10) . ?
C41 C42 1.312(9) . ?
C41 C40A 1.476(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(8) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.384(6) . ?
C45 C50 1.392(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.364(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(6) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.395(7) . ?
C52 C57 1.375(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.354(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.349(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.402(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.355(8) . ?
C58 C63 1.450(8) . ?
C58 C59' 1.649(12) . ?
C58 C63' 1.144(12) . ?
C59 H59 0.9300 . ?
C59 C60 1.379(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.360(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.371(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.369(8) . ?
C63 H63 0.9300 . ?
C59' H59' 0.9300 . ?
C59' C60' 1.3839(11) . ?
C60' H60' 0.9300 . ?
C60' C61' 1.3838(12) . ?
C61' H61' 0.9300 . ?
C61' C62' 1.3838(12) . ?
C62' H62' 0.9300 . ?
C62' C63' 1.3840(11) . ?
C63' H63' 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.523(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.506(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.391(6) . ?
C69 C74 1.385(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.385(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.368(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.363(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.400(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.387(6) . ?
C75 C80 1.397(6) . ?
C76 H76 0.9300 . ?
C76 C77 1.382(6) . ?
C77 H77 0.9300 . ?
C77 C78 1.365(7) . ?
C78 H78 0.9300 . ?
C78 C79 1.376(8) . ?
C79 H79 0.9300 . ?
C79 C80 1.376(7) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C81 C82 1.319(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.385(5) . ?
C83 C88 1.385(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.376(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.366(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.376(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.400(7) . ?
C88 H88 0.9300 . ?
C89 C90 1.382(9) . ?
C89 C94 1.407(8) . ?
C90 H90 0.9300 . ?
C90 C91 1.404(8) . ?
C91 H91 0.9300 . ?
C91 C92 1.390(14) . ?
C92 H92 0.9300 . ?
C92 C93 1.336(14) . ?
C93 H93 0.9300 . ?
C93 C94 1.409(10) . ?
C94 H94 0.9300 . ?
C95 C96 1.395(6) . ?
C95 C100 1.391(6) . ?
C96 H96 0.9300 . ?
C96 C97 1.386(6) . ?
C97 H97 0.9300 . ?
C97 C98 1.377(7) . ?
C98 H98 0.9300 . ?
C98 C99 1.386(7) . ?
C99 H99 0.9300 . ?
C99 C100 1.390(7) . ?
C100 H100 0.9300 . ?
C101 C102 1.382(7) . ?
C101 C106 1.392(6) . ?
C102 H102 0.9300 . ?
C102 C103 1.406(7) . ?
C103 H103 0.9300 . ?
C103 C104 1.370(9) . ?
C104 H104 0.9300 . ?
C104 C105 1.360(10) . ?
C105 H105 0.9300 . ?
C105 C106 1.396(8) . ?
C106 H106 0.9300 . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C108 C109 1.388(7) . ?
C108 C113 1.391(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.370(8) . ?
C110 H110 0.9300 . ?
C110 C111 1.361(9) . ?
C111 H111 0.9300 . ?
C111 C112 1.366(8) . ?
C112 H112 0.9300 . ?
C112 C113 1.376(7) . ?
C113 H113 0.9300 . ?
C114 H11A 0.9700 . ?
C114 H11B 0.9700 . ?
C115 C116 1.391(5) . ?
C115 C120 1.388(5) . ?
C116 H116 0.9300 . ?
C116 C117 1.387(6) . ?
C117 H117 0.9300 . ?
C117 C118 1.374(6) . ?
C118 H118 0.9300 . ?
C118 C119 1.382(7) . ?
C119 H119 0.9300 . ?
C119 C120 1.385(6) . ?
C120 H120 0.9300 . ?
C121 C122 1.396(5) . ?
C121 C126 1.390(6) . ?
C122 H122 0.9300 . ?
C122 C123 1.369(6) . ?
C123 H123 0.9300 . ?
C123 C124 1.363(8) . ?
C124 H124 0.9300 . ?
C124 C125 1.371(8) . ?
C125 H125 0.9300 . ?
C125 C126 1.382(7) . ?
C126 H126 0.9300 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.35(2) . ?
C40A H40A 0.9300 . ?
C127 H12A 0.9700 . ?
C127 H12B 0.9700 . ?
C128 H12C 0.9700 . ?
C128 H12D 0.9700 . ?
C129 H12E 0.9700 . ?
C129 H12F 0.9700 . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
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
S1 C3 C4 C5 -56.7(5) . . . . ?
S3 C66 C67 C68 56.3(4) . . . . ?
Fe1 S1 C3 C4 73.2(3) . . . . ?
Fe1 S2 C5 C4 -72.4(4) . . . . ?
Fe1 P1 C6 C7 -52.1(4) . . . . ?
Fe1 P1 C6 C11 127.2(3) . . . . ?
Fe1 P1 C12 C13 84.4(4) . . . . ?
Fe1 P1 C12 C17 -93.8(3) . . . . ?
Fe1 P1 C18 C19 -2.1(4) . . . . ?
Fe1 P2 C19 C18 -1.3(4) . . . . ?
Fe1 P2 C20 C21 105.5(3) . . . . ?
Fe1 P2 C20 C25 -69.0(4) . . . . ?
Fe1 P2 C26 C27 -109.4(3) . . . . ?
Fe1 P2 C26 C31 67.4(4) . . . . ?
Fe2 S3 C66 C67 -73.1(3) . . . . ?
Fe2 S4 C68 C67 71.2(3) . . . . ?
Fe2 P5 C69 C70 95.8(3) . . . . ?
Fe2 P5 C69 C74 -83.0(4) . . . . ?
Fe2 P5 C75 C76 -59.4(4) . . . . ?
Fe2 P5 C75 C80 118.4(4) . . . . ?
Fe2 P5 C81 C82 10.4(4) . . . . ?
Fe2 P6 C82 C81 -10.5(4) . . . . ?
Fe2 P6 C83 C84 117.1(3) . . . . ?
Fe2 P6 C83 C88 -57.9(4) . . . . ?
Fe2 P6 C89 C90 91.0(4) . . . . ?
Fe2 P6 C89 C94 -84.1(4) . . . . ?
N1 C45 C46 C47 -179.2(4) . . . . ?
N1 C45 C50 C49 179.1(4) . . . . ?
N2 C108 C109 C110 -179.2(7) . . . . ?
N2 C108 C113 C112 179.2(5) . . . . ?
Ni1 S1 C3 C4 -20.2(3) . . . . ?
Ni1 S2 C5 C4 20.2(4) . . . . ?
Ni1 P3 C32 C33 -103.0(4) . . . . ?
Ni1 P3 C32 C37 68.0(4) . . . . ?
Ni1 P3 C38 C39 3.5(6) . . . . ?
Ni1 P3 C38 C43 -164.1(4) . . . . ?
Ni1 P3 C38 C39A 45.3(11) . . . . ?
Ni1 P3 C44 N1 61.6(4) . . . . ?
Ni1 P4 C51 N1 -56.0(4) . . . . ?
Ni1 P4 C52 C53 -59.8(4) . . . . ?
Ni1 P4 C52 C57 117.0(4) . . . . ?
Ni1 P4 C58 C59 112.3(6) . . . . ?
Ni1 P4 C58 C63 -59.0(5) . . . . ?
Ni1 P4 C58 C59' 172.0(4) . . . . ?
Ni1 P4 C58 C63' 37.5(8) . . . . ?
Ni2 S3 C66 C67 21.4(3) . . . . ?
Ni2 S4 C68 C67 -22.6(3) . . . . ?
Ni2 P7 C95 C96 97.3(3) . . . . ?
Ni2 P7 C95 C100 -75.2(3) . . . . ?
Ni2 P7 C101 C102 9.2(4) . . . . ?
Ni2 P7 C101 C106 -175.3(3) . . . . ?
Ni2 P7 C107 N2 -45.8(4) . . . . ?
Ni2 P8 C114 N2 48.5(3) . . . . ?
Ni2 P8 C115 C116 73.0(3) . . . . ?
Ni2 P8 C115 C120 -101.8(3) . . . . ?
Ni2 P8 C121 C122 178.2(3) . . . . ?
Ni2 P8 C121 C126 2.7(4) . . . . ?
P1 C6 C7 C8 -177.8(4) . . . . ?
P1 C6 C11 C10 178.8(3) . . . . ?
P1 C12 C13 C14 -178.4(4) . . . . ?
P1 C12 C17 C16 178.6(4) . . . . ?
P1 C18 C19 P2 2.3(5) . . . . ?
P2 C20 C21 C22 -175.6(4) . . . . ?
P2 C20 C25 C24 176.0(4) . . . . ?
P2 C26 C27 C28 177.4(4) . . . . ?
P2 C26 C31 C30 -178.0(4) . . . . ?
P3 C32 C33 C34 170.6(4) . . . . ?
P3 C32 C37 C36 -170.5(4) . . . . ?
P3 C38 C39 C40 -178.9(8) . . . . ?
P3 C38 C43 C42 -179.6(5) . . . . ?
P3 C38 C39A C40A -177.8(12) . . . . ?
P4 C52 C53 C54 176.3(5) . . . . ?
P4 C52 C57 C56 -177.0(5) . . . . ?
P4 C58 C59 C60 -175.7(8) . . . . ?
P4 C58 C63 C62 175.8(5) . . . . ?
P4 C58 C59' C60' -160.54(17) . . . . ?
P4 C58 C63' C62' 152.9(4) . . . . ?
P5 C69 C70 C71 -179.3(3) . . . . ?
P5 C69 C74 C73 179.6(5) . . . . ?
P5 C75 C76 C77 179.3(3) . . . . ?
P5 C75 C80 C79 -178.4(4) . . . . ?
P5 C81 C82 P6 -0.1(5) . . . . ?
P6 C83 C84 C85 -173.9(3) . . . . ?
P6 C83 C88 C87 174.3(3) . . . . ?
P6 C89 C90 C91 -174.8(4) . . . . ?
P6 C89 C94 C93 174.5(4) . . . . ?
P7 C95 C96 C97 -171.4(3) . . . . ?
P7 C95 C100 C99 171.8(3) . . . . ?
P7 C101 C102 C103 176.4(3) . . . . ?
P7 C101 C106 C105 -175.6(4) . . . . ?
P8 C115 C116 C117 -176.0(3) . . . . ?
P8 C115 C120 C119 176.1(3) . . . . ?
P8 C121 C122 C123 -176.1(4) . . . . ?
P8 C121 C126 C125 174.6(4) . . . . ?
C3 C4 C5 S2 56.6(5) . . . . ?
C6 P1 C12 C13 -47.9(4) . . . . ?
C6 P1 C12 C17 133.9(3) . . . . ?
C6 P1 C18 C19 122.8(3) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C7 C6 C11 C10 -2.0(6) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C8 C9 C10 C11 2.2(7) . . . . ?
C9 C10 C11 C6 -0.6(6) . . . . ?
C11 C6 C7 C8 2.9(7) . . . . ?
C12 P1 C6 C7 80.4(4) . . . . ?
C12 P1 C6 C11 -100.4(4) . . . . ?
C12 P1 C18 C19 -127.5(3) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C13 C12 C17 C16 0.4(7) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C14 C15 C16 C17 -0.1(9) . . . . ?
C15 C16 C17 C12 -0.3(7) . . . . ?
C17 C12 C13 C14 -0.2(7) . . . . ?
C18 P1 C6 C7 -169.7(4) . . . . ?
C18 P1 C6 C11 9.5(4) . . . . ?
C18 P1 C12 C13 -157.6(4) . . . . ?
C18 P1 C12 C17 24.2(4) . . . . ?
C19 P2 C20 C21 -11.8(4) . . . . ?
C19 P2 C20 C25 173.7(3) . . . . ?
C19 P2 C26 C27 8.7(4) . . . . ?
C19 P2 C26 C31 -174.5(3) . . . . ?
C20 P2 C19 C18 121.9(3) . . . . ?
C20 P2 C26 C27 119.2(3) . . . . ?
C20 P2 C26 C31 -64.0(4) . . . . ?
C20 C21 C22 C23 0.7(7) . . . . ?
C21 C20 C25 C24 1.5(7) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C23 C24 C25 C20 -1.4(8) . . . . ?
C25 C20 C21 C22 -1.1(6) . . . . ?
C26 P2 C19 C18 -125.1(3) . . . . ?
C26 P2 C20 C21 -123.1(3) . . . . ?
C26 P2 C20 C25 62.4(4) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C27 C26 C31 C30 -1.2(7) . . . . ?
C27 C28 C29 C30 -1.0(8) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C26 0.8(8) . . . . ?
C31 C26 C27 C28 0.6(6) . . . . ?
C32 P3 C38 C39 -119.4(6) . . . . ?
C32 P3 C38 C43 73.0(5) . . . . ?
C32 P3 C38 C39A -77.6(11) . . . . ?
C32 P3 C44 N1 -177.6(3) . . . . ?
C32 C33 C34 C35 -0.6(8) . . . . ?
C33 C32 C37 C36 0.7(7) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C34 C35 C36 C37 -1.3(10) . . . . ?
C35 C36 C37 C32 0.2(8) . . . . ?
C37 C32 C33 C34 -0.5(7) . . . . ?
C38 P3 C32 C33 22.3(4) . . . . ?
C38 P3 C32 C37 -166.6(4) . . . . ?
C38 P3 C44 N1 -66.1(4) . . . . ?
C38 C39 C40 C41 -4.1(14) . . . . ?
C38 C39A C40A C41 -3(2) . . . . ?
C39 C38 C43 C42 12.4(10) . . . . ?
C39 C40 C41 C42 18.0(13) . . . . ?
C40 C41 C42 C43 -17.0(12) . . . . ?
C41 C42 C43 C38 0.5(11) . . . . ?
C42 C41 C40A C39A -23.0(16) . . . . ?
C43 C38 C39 C40 -10.3(13) . . . . ?
C43 C38 C39A C40A 29(2) . . . . ?
C44 N1 C45 C46 13.3(6) . . . . ?
C44 N1 C45 C50 -166.8(4) . . . . ?
C44 N1 C51 P4 71.6(5) . . . . ?
C44 P3 C32 C33 132.4(4) . . . . ?
C44 P3 C32 C37 -56.5(4) . . . . ?
C44 P3 C38 C39 132.1(6) . . . . ?
C44 P3 C38 C43 -35.4(5) . . . . ?
C44 P3 C38 C39A 173.9(11) . . . . ?
C45 N1 C44 P3 154.8(3) . . . . ?
C45 N1 C51 P4 -155.3(3) . . . . ?
C45 C46 C47 C48 -0.9(7) . . . . ?
C46 C45 C50 C49 -0.9(6) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C47 C48 C49 C50 -1.0(7) . . . . ?
C48 C49 C50 C45 1.0(7) . . . . ?
C50 C45 C46 C47 0.9(6) . . . . ?
C51 N1 C44 P3 -73.3(4) . . . . ?
C51 N1 C45 C46 -118.9(5) . . . . ?
C51 N1 C45 C50 61.0(5) . . . . ?
C51 P4 C52 C53 64.7(4) . . . . ?
C51 P4 C52 C57 -118.6(5) . . . . ?
C51 P4 C58 C59 -16.5(7) . . . . ?
C51 P4 C58 C63 172.2(4) . . . . ?
C51 P4 C58 C59' 43.3(4) . . . . ?
C51 P4 C58 C63' -91.3(8) . . . . ?
C52 P4 C51 N1 -178.1(4) . . . . ?
C52 P4 C58 C59 -123.9(6) . . . . ?
C52 P4 C58 C63 64.8(5) . . . . ?
C52 P4 C58 C59' -64.2(4) . . . . ?
C52 P4 C58 C63' 161.3(8) . . . . ?
C52 C53 C54 C55 0.8(10) . . . . ?
C53 C52 C57 C56 -0.3(8) . . . . ?
C53 C54 C55 C56 -0.1(12) . . . . ?
C54 C55 C56 C57 -0.8(13) . . . . ?
C55 C56 C57 C52 1.1(12) . . . . ?
C57 C52 C53 C54 -0.6(8) . . . . ?
C58 P4 C51 N1 69.4(4) . . . . ?
C58 P4 C52 C53 177.9(4) . . . . ?
C58 P4 C52 C57 -5.4(5) . . . . ?
C58 C59 C60 C61 2.2(16) . . . . ?
C58 C59' C60' C61' 9.1(4) . . . . ?
C59 C58 C63 C62 3.9(9) . . . . ?
C59 C60 C61 C62 0.8(16) . . . . ?
C60 C61 C62 C63 -1.2(13) . . . . ?
C61 C62 C63 C58 -1.1(10) . . . . ?
C63 C58 C59 C60 -4.4(12) . . . . ?
C59' C58 C63' C62' 24.7(11) . . . . ?
C59' C60' C61' C62' 0.0 . . . . ?
C60' C61' C62' C63' 0.0 . . . . ?
C61' C62' C63' C58 -14.8(7) . . . . ?
C63' C58 C59' C60' -21.9(10) . . . . ?
C66 C67 C68 S4 -55.1(4) . . . . ?
C69 P5 C75 C76 75.5(4) . . . . ?
C69 P5 C75 C80 -106.8(4) . . . . ?
C69 P5 C81 C82 -115.2(4) . . . . ?
C69 C70 C71 C72 -0.7(7) . . . . ?
C70 C69 C74 C73 0.7(8) . . . . ?
C70 C71 C72 C73 1.6(8) . . . . ?
C71 C72 C73 C74 -1.3(10) . . . . ?
C72 C73 C74 C69 0.2(10) . . . . ?
C74 C69 C70 C71 -0.5(6) . . . . ?
C75 P5 C69 C70 -37.0(4) . . . . ?
C75 P5 C69 C74 144.2(4) . . . . ?
C75 P5 C81 C82 133.3(4) . . . . ?
C75 C76 C77 C78 -1.1(7) . . . . ?
C76 C75 C80 C79 -0.6(7) . . . . ?
C76 C77 C78 C79 -0.1(8) . . . . ?
C77 C78 C79 C80 0.9(9) . . . . ?
C78 C79 C80 C75 -0.5(9) . . . . ?
C80 C75 C76 C77 1.4(7) . . . . ?
C81 P5 C69 C70 -148.1(3) . . . . ?
C81 P5 C69 C74 33.1(5) . . . . ?
C81 P5 C75 C76 -175.5(4) . . . . ?
C81 P5 C75 C80 2.3(4) . . . . ?
C82 P6 C83 C84 -0.6(4) . . . . ?
C82 P6 C83 C88 -175.6(3) . . . . ?
C82 P6 C89 C90 -151.3(4) . . . . ?
C82 P6 C89 C94 33.7(4) . . . . ?
C83 P6 C82 C81 113.0(4) . . . . ?
C83 P6 C89 C90 -38.9(4) . . . . ?
C83 P6 C89 C94 146.0(4) . . . . ?
C83 C84 C85 C86 -0.6(7) . . . . ?
C84 C83 C88 C87 -0.8(6) . . . . ?
C84 C85 C86 C87 -0.3(7) . . . . ?
C85 C86 C87 C88 0.7(7) . . . . ?
C86 C87 C88 C83 -0.1(7) . . . . ?
C88 C83 C84 C85 1.1(6) . . . . ?
C89 P6 C82 C81 -133.3(4) . . . . ?
C89 P6 C83 C84 -113.4(4) . . . . ?
C89 P6 C83 C88 71.5(4) . . . . ?
C89 C90 C91 C92 0.5(9) . . . . ?
C90 C89 C94 C93 -0.6(7) . . . . ?
C90 C91 C92 C93 -0.8(11) . . . . ?
C91 C92 C93 C94 0.3(12) . . . . ?
C92 C93 C94 C89 0.4(10) . . . . ?
C94 C89 C90 C91 0.1(7) . . . . ?
C95 P7 C101 C102 130.9(3) . . . . ?
C95 P7 C101 C106 -53.6(4) . . . . ?
C95 P7 C107 N2 -166.4(3) . . . . ?
C95 C96 C97 C98 -0.7(7) . . . . ?
C96 C95 C100 C99 -0.8(6) . . . . ?
C96 C97 C98 C99 -0.2(7) . . . . ?
C97 C98 C99 C100 0.6(7) . . . . ?
C98 C99 C100 C95 -0.1(7) . . . . ?
C100 C95 C96 C97 1.1(6) . . . . ?
C101 P7 C95 C96 -28.3(4) . . . . ?
C101 P7 C95 C100 159.1(3) . . . . ?
C101 P7 C107 N2 82.9(3) . . . . ?
C101 C102 C103 C104 -1.7(7) . . . . ?
C102 C101 C106 C105 0.0(7) . . . . ?
C102 C103 C104 C105 1.7(8) . . . . ?
C103 C104 C105 C106 -0.9(9) . . . . ?
C104 C105 C106 C101 0.0(8) . . . . ?
C106 C101 C102 C103 0.8(6) . . . . ?
C107 N2 C108 C109 7.5(7) . . . . ?
C107 N2 C108 C113 -170.7(4) . . . . ?
C107 N2 C114 P8 -82.5(4) . . . . ?
C107 P7 C95 C96 -137.5(3) . . . . ?
C107 P7 C95 C100 50.0(4) . . . . ?
C107 P7 C101 C102 -119.9(4) . . . . ?
C107 P7 C101 C106 55.6(4) . . . . ?
C108 N2 C107 P7 -107.2(4) . . . . ?
C108 N2 C114 P8 105.1(4) . . . . ?
C108 C109 C110 C111 1.0(15) . . . . ?
C109 C108 C113 C112 0.9(8) . . . . ?
C109 C110 C111 C112 -1.0(15) . . . . ?
C110 C111 C112 C113 1.0(12) . . . . ?
C111 C112 C113 C108 -1.0(9) . . . . ?
C113 C108 C109 C110 -0.9(11) . . . . ?
C114 N2 C107 P7 80.5(4) . . . . ?
C114 N2 C108 C109 179.0(5) . . . . ?
C114 N2 C108 C113 0.9(6) . . . . ?
C114 P8 C115 C116 -51.6(3) . . . . ?
C114 P8 C115 C120 133.7(3) . . . . ?
C114 P8 C121 C122 -52.2(4) . . . . ?
C114 P8 C121 C126 132.2(4) . . . . ?
C115 P8 C114 N2 170.0(3) . . . . ?
C115 P8 C121 C122 55.2(4) . . . . ?
C115 P8 C121 C126 -120.3(4) . . . . ?
C115 C116 C117 C118 -0.5(6) . . . . ?
C116 C115 C120 C119 1.4(6) . . . . ?
C116 C117 C118 C119 1.9(6) . . . . ?
C117 C118 C119 C120 -1.6(7) . . . . ?
C118 C119 C120 C115 0.0(7) . . . . ?
C120 C115 C116 C117 -1.1(5) . . . . ?
C121 P8 C114 N2 -81.0(3) . . . . ?
C121 P8 C115 C116 -161.2(3) . . . . ?
C121 P8 C115 C120 24.1(3) . . . . ?
C121 C122 C123 C124 1.6(8) . . . . ?
C122 C121 C126 C125 -1.0(7) . . . . ?
C122 C123 C124 C125 -1.2(10) . . . . ?
C123 C124 C125 C126 -0.3(10) . . . . ?
C124 C125 C126 C121 1.4(9) . . . . ?
C126 C121 C122 C123 -0.5(7) . . . . ?
C39A C38 C43 C42 -28.7(14) . . . . ?
C40A C41 C42 C43 23.2(11) . . . . ?
