#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:57:55 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716858.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_7716858
loop_
_publ_author_name
'Gonzalez, Aleida G.'
'Gonzalez, Fernando'
'De Leon, Edgardo'
'Birkhoff, Kaitlyn M.'
'Yruegas, Sam'
'Chen, Haoyuan'
'Shoshani, Manar M.'
_publ_section_title
;
 Synthesis and characterization of NiAl-hydride heterometallics:
 perturbing electron density within Al-H-Ni subunits.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18932
_journal_page_last               18945
_journal_paper_doi               10.1039/d4dt01786b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C46 H62 Al N2 Ni O2 P3), C4 H6 O'
_chemical_formula_sum            'C96 H130 Al2 N4 Ni2 O5 P6'
_chemical_formula_weight         1777.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-06-11 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.6970(10)
_cell_angle_beta                 97.8500(10)
_cell_angle_gamma                90.4850(10)
_cell_formula_units_Z            2
_cell_length_a                   13.39500(10)
_cell_length_b                   15.9482(2)
_cell_length_c                   23.2712(3)
_cell_measurement_reflns_used    39743
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      74.4730
_cell_measurement_theta_min      1.9790
_cell_volume                     4780.40(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -36.00   0.50    0.67    --  -54.75 -15.00 120.00   90
  2  ω    -54.00 -24.00   0.50    0.67    --  -54.75 -15.00  60.00   60
  3  ω    -95.00 -58.00   0.50    0.67    --  -54.75 -15.00  60.00   74
  4  ω    -89.00 -60.00   0.50    0.67    --  -54.75   0.00  30.00   58
  5  ω    -58.00 -32.00   0.50    0.67    --  -54.75   0.00  30.00   52
  6  ω    -98.00 -31.00   0.50    0.67    --  -54.75 -15.00-180.00  134
  7  ω     30.00  82.00   0.50    0.67    --   63.40   0.00  90.00  104
  8  ω     41.00  94.00   0.50    0.67    --   63.40  15.00 120.00  106
  9  ω     49.00  75.00   0.50    0.67    --   75.19  15.00  60.00   52
 10  ω     84.00 119.00   0.50    0.67    --   75.19  15.00  60.00   70
 11  ω     58.00 107.00   0.50    0.67    --   63.40  15.00   0.00   98
 12  ω     62.00 119.00   0.50    0.67    --   75.19  15.00   0.00  114
 13  ω     50.00 121.00   0.50    0.67    --   75.77  15.00-150.00  142
 14  ω     70.00 111.00   0.50    0.67    --   75.19   0.00 -90.00   82
 15  ω     49.00 113.00   0.50    0.67    --   75.19   0.00 150.00  128
 16  ω     49.00  79.00   0.50    0.67    --   75.19 -95.00  30.00   60
 17  ω     40.00  70.00   0.50    0.67    --   79.16-131.00 102.06   60
 18  ω     84.00 110.00   0.50    0.67    --   79.16-131.00 102.06   52
 19  ω     62.00  97.00   0.50    0.67    --   63.40-135.00  10.00   70
 20  ω     37.00  71.00   0.50    0.67    --   79.16-129.00 -43.91   68
 21  ω     37.00 103.00   0.50    0.67    --   79.16-128.00  40.59  132
 22  ω     84.00 109.00   0.50    0.67    --   79.16-129.00 -43.91   50
 23  ω     41.00  87.00   0.50    0.67    --   63.40-125.00  30.00   92
 24  ω     41.00 110.00   0.50    0.67    --   79.16-130.00-111.11  138
 25  ω     50.00 109.00   0.50    0.67    --   75.19-135.00-169.00  118
 26  ω     37.00  65.00   0.50    0.67    --   63.40-125.00-180.00   56
 27  ω     44.00  89.00   0.50    0.67    --   63.40-125.00-150.00   90
 28  ω     47.00  87.00   0.50    0.67    --   63.40-125.00 -30.00   80
 29  ω     79.00  98.00   0.50    0.67    --   79.16-122.00 -80.33   38
 30  ω     48.00 102.00   0.50    0.67    --   75.19-125.00 120.00  108
 31  ω     57.00  89.00   0.50    0.67    --   63.40-125.00 150.00   64
 32  ω     80.00 102.00   0.50    0.67    --   79.16-123.00 165.15   44
 33  ω     36.00  71.00   0.50    0.67    --   75.19-125.00 150.00   70
 34  ω     26.00  72.00   0.50    0.67    --   63.40 -95.00  30.00   92
 35  ω     27.00  70.00   0.50    0.67    --   63.40 -95.00  90.00   86
 36  ω     42.00  95.50   0.50    0.67    --   79.16-120.00 -14.62  107
 37  ω     38.00  64.00   0.50    0.67    --   79.16-122.00 -80.33   52
 38  ω     37.00  62.00   0.50    0.67    --   75.19 -95.00-180.00   50
 39  ω     31.00  69.00   0.50    0.67    --   63.40 -95.00-120.00   76
 40  ω     55.00  83.00   0.50    0.67    --   75.19 -95.00-120.00   56
 41  ω     53.00  83.00   0.50    0.67    --   75.77 -95.00 -60.00   60
 42  ω     57.00  84.00   0.50    0.67    --   75.77 -95.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68604
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       needle
_exptl_crystal_F_000             1892
_exptl_crystal_recrystallization_method 'Slow evaporation for diethyl ether'
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         16801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0378
_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)+(0.0466P)²+3.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14404
_reflns_number_total             16801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01786b2.cif
_cod_data_source_block           aggdelete
_cod_depositor_comments
'Adding full bibliography for 7716857--7716860.cif.'
_cod_original_cell_volume        4780.39(10)
_cod_database_code               7716858
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.668
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C103) = Uanis(C102)
Uanis(O6) = Uanis(O7)
Uanis(C103) = Uanis(C101)
3. Others
 Sof(C99)=Sof(C94)=Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(O4)=Sof(C95)=Sof(H95)=1-FVAR(1)
 Sof(O5)=Sof(C62)=Sof(H62)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C57)=
 Sof(C58)=Sof(C61)=Sof(H61)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(O6)=1-FVAR(2)
 Sof(O7)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C77(H77), C29(H29), C74(H74), C30(H30), C49(H49), C19(H19),
 C27(H27), C22(H22), C5(H5), C20(H20), C16(H16), C76(H76), C2(H2), C36(H36),
 C67(H67), C51(H51), C40(H40), C66(H66), C21(H21), C83(H83), C69(H69), C39(H39),
  C3(H3), C68(H68), C87(H87), C52(H52), C13(H13), C84(H84), C85(H85), C86(H86),
 C38(H38), C15(H15), C37(H37), C14(H14), C59(H59), C60(H60), C61(H61), C96(H96),
  C97(H97), C98(H98), C95(H95)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C79(H79A,H79B,
 H79C), C41(H41A,H41B,H41C), C71(H71A,H71B,H71C), C88(H88A,H88B,H88C), C32(H32A,
 H32B,H32C), C54(H54A,H54B,H54C), C80(H80A,H80B,H80C), C90(H90A,H90B,H90C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C89(H89A,H89B,
 H89C), C46(H46A,H46B,H46C), C17(H17A,H17B,H17C), C43(H43A,H43B,H43C), C9(H9A,
 H9B,H9C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C10(H10D,H10E,H10F),
 C81(H81A,H81B,H81C), C93(H93A,H93B,H93C), C8(H8A,H8B,H8C), C91(H91A,H91B,H91C),
  C92(H92A,H92B,H92C), C63(H63A,H63B,H63C), C100(H10A,H10B,H10C), C104(H10G,
 H10H,H10I), C101(H10J,H10K,H10L)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.12281(2) 0.70508(2) 0.17356(2) 0.01993(8) Uani 1 1 d . . . . .
Ni2 Ni 0.68040(2) 0.12857(2) 0.40225(2) 0.02331(9) Uani 1 1 d . . . . .
P1 P 0.23416(4) 0.61317(3) 0.14763(2) 0.01956(11) Uani 1 1 d . . . . .
P4 P 0.79376(4) 0.13657(3) 0.34699(2) 0.02024(11) Uani 1 1 d . . . . .
P2 P 0.19011(4) 0.83017(4) 0.22227(2) 0.02373(12) Uani 1 1 d . . . . .
P3 P 0.01593(4) 0.71060(3) 0.09566(2) 0.02197(11) Uani 1 1 d . . . . .
P6 P 0.73880(4) 0.14666(4) 0.49564(2) 0.02495(12) Uani 1 1 d . . . . .
Al1 Al 0.12330(4) 0.61202(4) 0.23334(3) 0.01920(12) Uani 1 1 d . . . . .
Al2 Al 0.65778(4) 0.25277(4) 0.37315(3) 0.02245(13) Uani 1 1 d . . . . .
P5 P 0.59516(4) 0.00790(4) 0.36418(3) 0.03443(14) Uani 1 1 d . . . . .
O2 O 0.07797(10) 0.61663(9) 0.31019(6) 0.0213(3) Uani 1 1 d . . . . .
O3 O 0.59200(10) 0.35735(10) 0.40503(7) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.12332(11) 0.39466(10) 0.26847(7) 0.0314(4) Uani 1 1 d . . . . .
N2 N 0.25233(12) 0.61274(11) 0.27895(7) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.08142(12) 0.49982(11) 0.19241(7) 0.0206(3) Uani 1 1 d . . . . .
N3 N 0.77485(12) 0.32816(11) 0.39463(8) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.4324(9) 0.1703(9) 0.2526(8) 0.039(3) Uani 0.547(5) 1 d . . P A 1
N4 N 0.61765(13) 0.23609(15) 0.29161(9) 0.0363(5) Uani 1 1 d . . . . .
C72 C 0.87478(14) 0.30247(13) 0.40595(9) 0.0210(4) Uani 1 1 d . . . . .
C11 C 0.00207(15) 0.45529(13) 0.20982(9) 0.0225(4) Uani 1 1 d . . . . .
C62 C 0.5546(13) 0.3791(15) 0.2671(8) 0.026(2) Uani 0.547(5) 1 d . . P A 1
H62 H 0.621079 0.404341 0.276240 0.031 Uiso 0.547(5) 1 calc R U P A 1
C77 C 0.95274(15) 0.35708(14) 0.44236(9) 0.0232(4) Uani 1 1 d . . . . .
H77 H 0.938937 0.415071 0.460069 0.028 Uiso 1 1 calc R U . . .
C29 C 0.52401(15) 0.67718(13) 0.28419(9) 0.0232(4) Uani 1 1 d . . . . .
H29 H 0.581530 0.696180 0.313383 0.028 Uiso 1 1 calc R U . . .
C18 C 0.24751(15) 0.58738(13) 0.33203(9) 0.0208(4) Uani 1 1 d . . . . .
C48 C 0.77070(14) 0.15810(13) 0.27219(9) 0.0220(4) Uani 1 1 d . . . . .
C26 C 0.35130(14) 0.63003(13) 0.20072(9) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.14018(14) 0.45257(13) 0.15224(9) 0.0213(4) Uani 1 1 d . . . . .
C6 C 0.21866(14) 0.49468(13) 0.13276(9) 0.0212(4) Uani 1 1 d . . . . .
C28 C 0.53393(14) 0.66322(13) 0.22402(9) 0.0213(4) Uani 1 1 d . . . . .
C25 C 0.34479(14) 0.63441(13) 0.26208(9) 0.0204(4) Uani 1 1 d . . . . .
C74 C 0.99721(14) 0.19042(14) 0.39213(9) 0.0225(4) Uani 1 1 d . . . . .
H74 H 1.012308 0.133099 0.373632 0.027 Uiso 1 1 calc R U . . .
C12 C 0.02336(16) 0.40319(14) 0.25077(9) 0.0258(4) Uani 1 1 d . . . . .
C65 C 0.75105(15) 0.41413(14) 0.39958(9) 0.0230(4) Uani 1 1 d . . . . .
C23 C 0.15163(15) 0.58900(13) 0.35038(9) 0.0212(4) Uani 1 1 d . . . . .
C70 C 0.64973(15) 0.43225(14) 0.40616(9) 0.0240(4) Uani 1 1 d . . . . .
C30 C 0.43161(15) 0.66397(13) 0.30281(9) 0.0220(4) Uani 1 1 d . . . . .
H30 H 0.427669 0.675414 0.344380 0.026 Uiso 1 1 calc R U . . .
C49 C 0.84458(15) 0.13658(13) 0.23460(9) 0.0225(4) Uani 1 1 d . . . . .
H49 H 0.905499 0.114459 0.249925 0.027 Uiso 1 1 calc R U . . .
C19 C 0.32353(15) 0.55601(14) 0.36803(9) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.389102 0.549569 0.356764 0.029 Uiso 1 1 calc R U . . .
C27 C 0.44505(14) 0.64189(13) 0.18355(9) 0.0218(4) Uani 1 1 d . . . . .
H27 H 0.448781 0.635136 0.142243 0.026 Uiso 1 1 calc R U . . .
C22 C 0.13069(15) 0.56677(14) 0.40107(9) 0.0241(4) Uani 1 1 d . . . . .
H22 H 0.064210 0.569456 0.411124 0.029 Uiso 1 1 calc R U . . .
C5 C 0.28753(15) 0.44391(14) 0.10055(9) 0.0244(4) Uani 1 1 d . . . . .
H5 H 0.342898 0.472502 0.090604 0.029 Uiso 1 1 calc R U . . .
C50 C 0.83387(16) 0.14572(13) 0.17620(10) 0.0247(4) Uani 1 1 d . . . . .
C20 C 0.30436(16) 0.53414(14) 0.42006(9) 0.0264(5) Uani 1 1 d . . . . .
H20 H 0.357852 0.514630 0.444199 0.032 Uiso 1 1 calc R U . . .
C24 C -0.02506(14) 0.62131(14) 0.32307(10) 0.0248(4) Uani 1 1 d . . . . .
H24A H -0.067287 0.643112 0.292418 0.037 Uiso 1 1 calc R U . . .
H24B H -0.026863 0.660374 0.362336 0.037 Uiso 1 1 calc R U . . .
H24C H -0.050623 0.563587 0.323161 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27907(16) 0.35475(14) 0.08258(9) 0.0258(5) Uani 1 1 d . . . . .
C82 C 0.85308(14) 0.03127(13) 0.33563(9) 0.0224(4) Uani 1 1 d . . . . .
C47 C 0.68263(15) 0.19803(15) 0.25194(10) 0.0270(5) Uani 1 1 d . . . . .
C16 C -0.09766(16) 0.46789(14) 0.19038(10) 0.0284(5) Uani 1 1 d . . . . .
H16 H -0.113123 0.503383 0.163103 0.034 Uiso 1 1 calc R U . . .
C76 C 1.04968(15) 0.32881(14) 0.45327(10) 0.0246(4) Uani 1 1 d . . . . .
H76 H 1.099989 0.367477 0.479104 0.029 Uiso 1 1 calc R U . . .
C2 C 0.12810(16) 0.36268(14) 0.13063(9) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.072294 0.333348 0.139515 0.030 Uiso 1 1 calc R U . . .
C36 C 0.22940(16) 0.57296(15) 0.02255(10) 0.0283(5) Uani 1 1 d . . . . .
H36 H 0.194035 0.521025 0.022443 0.034 Uiso 1 1 calc R U . . .
C67 C 0.77276(17) 0.56505(15) 0.39922(10) 0.0304(5) Uani 1 1 d . . . . .
H67 H 0.815421 0.611251 0.396220 0.037 Uiso 1 1 calc R U . . .
C35 C 0.26827(14) 0.62892(14) 0.07667(9) 0.0223(4) Uani 1 1 d . . . . .
C75 C 1.07510(14) 0.24513(14) 0.42730(9) 0.0235(4) Uani 1 1 d . . . . .
C51 C 0.74166(17) 0.17562(14) 0.15508(10) 0.0291(5) Uani 1 1 d . . . . .
H51 H 0.728610 0.178330 0.114410 0.035 Uiso 1 1 calc R U . . .
C73 C 0.89793(14) 0.21554(13) 0.38264(9) 0.0207(4) Uani 1 1 d . . . . .
C40 C 0.31990(15) 0.70478(14) 0.07499(10) 0.0259(5) Uani 1 1 d . . . . .
H40 H 0.345844 0.744586 0.111392 0.031 Uiso 1 1 calc R U . . .
C66 C 0.81137(16) 0.48363(14) 0.39501(10) 0.0259(5) Uani 1 1 d . . . . .
H66 H 0.879614 0.475020 0.388951 0.031 Uiso 1 1 calc R U . . .
C21 C 0.20968(16) 0.54005(14) 0.43755(9) 0.0270(5) Uani 1 1 d . . . . .
H21 H 0.198421 0.526195 0.473727 0.032 Uiso 1 1 calc R U . . .
C83 C 0.83985(15) -0.03063(14) 0.28144(10) 0.0256(4) Uani 1 1 d . . . . .
H83 H 0.805788 -0.016412 0.246654 0.031 Uiso 1 1 calc R U . . .
C69 C 0.61070(16) 0.51260(15) 0.41091(10) 0.0280(5) Uani 1 1 d . . . . .
H69 H 0.542212 0.521496 0.416291 0.034 Uiso 1 1 calc R U . . .
C39 C 0.33385(16) 0.72286(16) 0.02105(10) 0.0306(5) Uani 1 1 d . . . . .
H39 H 0.370725 0.773887 0.020794 0.037 Uiso 1 1 calc R U . . .
C31 C 0.63405(15) 0.67301(14) 0.20056(10) 0.0252(4) Uani 1 1 d . . . . .
C3 C 0.19497(16) 0.31540(14) 0.09677(9) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.183513 0.254652 0.082791 0.032 Uiso 1 1 calc R U . . .
C68 C 0.67362(17) 0.58058(15) 0.40768(11) 0.0323(5) Uani 1 1 d . . . . .
H68 H 0.648927 0.636978 0.411237 0.039 Uiso 1 1 calc R U . . .
C7 C 0.36025(17) 0.30410(16) 0.04962(10) 0.0314(5) Uani 1 1 d . . . . .
C87 C 0.90258(15) 0.00720(14) 0.38610(10) 0.0267(5) Uani 1 1 d . . . . .
H87 H 0.910409 0.047607 0.423815 0.032 Uiso 1 1 calc R U . . .
C52 C 0.66879(16) 0.20139(15) 0.19158(10) 0.0310(5) Uani 1 1 d . . . . .
H52 H 0.607522 0.221996 0.175375 0.037 Uiso 1 1 calc R U . . .
C53 C 0.91736(17) 0.11946(15) 0.13689(10) 0.0294(5) Uani 1 1 d . . . . .
C34 C 0.72467(15) 0.67918(16) 0.24958(11) 0.0321(5) Uani 1 1 d . . . . .
H34A H 0.723462 0.628340 0.266308 0.048 Uiso 1 1 calc R U . . .
H34B H 0.721215 0.731495 0.281257 0.048 Uiso 1 1 calc R U . . .
H34C H 0.787257 0.681662 0.232491 0.048 Uiso 1 1 calc R U . . .
C78 C 1.18065(15) 0.21171(15) 0.44152(10) 0.0273(5) Uani 1 1 d . . . . .
C13 C -0.05470(18) 0.36509(14) 0.27065(10) 0.0320(5) Uani 1 1 d . . . . .
H13 H -0.039920 0.329896 0.298186 0.038 Uiso 1 1 calc R U . . .
C84 C 0.87605(17) -0.11321(15) 0.27771(11) 0.0332(5) Uani 1 1 d . . . . .
H84 H 0.865681 -0.154943 0.240567 0.040 Uiso 1 1 calc R U . . .
C85 C 0.92679(17) -0.13469(15) 0.32756(12) 0.0362(6) Uani 1 1 d . . . . .
H85 H 0.952482 -0.190648 0.324673 0.043 Uiso 1 1 calc R U . . .
C86 C 0.94010(16) -0.07405(15) 0.38198(11) 0.0330(5) Uani 1 1 d . . . . .
H86 H 0.975071 -0.088478 0.416455 0.040 Uiso 1 1 calc R U . . .
C38 C 0.29395(17) 0.66642(16) -0.03249(10) 0.0341(5) Uani 1 1 d . . . . .
H38 H 0.302591 0.678903 -0.069490 0.041 Uiso 1 1 calc R U . . .
C15 C -0.17621(17) 0.42913(16) 0.21027(11) 0.0357(5) Uani 1 1 d . . . . .
H15 H -0.244428 0.437759 0.196229 0.043 Uiso 1 1 calc R U . . .
C33 C 0.64676(16) 0.59533(16) 0.14907(11) 0.0334(5) Uani 1 1 d . . . . .
H33A H 0.643906 0.542017 0.162905 0.050 Uiso 1 1 calc R U . . .
H33B H 0.712034 0.601323 0.135566 0.050 Uiso 1 1 calc R U . . .
H33C H 0.592437 0.593054 0.115872 0.050 Uiso 1 1 calc R U . . .
C79 C 1.18937(17) 0.19376(16) 0.50388(11) 0.0336(5) Uani 1 1 d . . . . .
H79A H 1.256861 0.173838 0.514517 0.050 Uiso 1 1 calc R U . . .
H79B H 1.138626 0.149110 0.503830 0.050 Uiso 1 1 calc R U . . .
H79C H 1.178210 0.246875 0.533148 0.050 Uiso 1 1 calc R U . . .
C41 C 0.12154(17) 0.92695(15) 0.21514(12) 0.0349(5) Uani 1 1 d . . . . .
H41A H 0.115839 0.932398 0.173762 0.052 Uiso 1 1 calc R U . . .
H41B H 0.158144 0.978047 0.241816 0.052 Uiso 1 1 calc R U . . .
H41C H 0.053950 0.922162 0.226037 0.052 Uiso 1 1 calc R U . . .
C71 C 0.48575(15) 0.36426(17) 0.41032(12) 0.0357(6) Uani 1 1 d . . . . .
H71A H 0.451717 0.387958 0.377997 0.054 Uiso 1 1 calc R U . . .
H71B H 0.477764 0.402593 0.448947 0.054 Uiso 1 1 calc R U . . .
H71C H 0.455877 0.306898 0.407592 0.054 Uiso 1 1 calc R U . . .
C88 C 0.75804(19) 0.05106(15) 0.52630(11) 0.0360(5) Uani 1 1 d . . . . .
H88A H 0.693786 0.018259 0.520581 0.054 Uiso 1 1 calc R U . . .
H88B H 0.783610 0.069319 0.569059 0.054 Uiso 1 1 calc R U . . .
H88C H 0.807008 0.014584 0.505609 0.054 Uiso 1 1 calc R U . . .
C32 C 0.63267(16) 0.75566(16) 0.17747(11) 0.0330(5) Uani 1 1 d . . . . .
H32A H 0.574736 0.752172 0.146204 0.049 Uiso 1 1 calc R U . . .
H32B H 0.695115 0.761743 0.160970 0.049 Uiso 1 1 calc R U . . .
H32C H 0.627268 0.805806 0.210489 0.049 Uiso 1 1 calc R U . . .
C54 C 1.02257(17) 0.14290(17) 0.17349(11) 0.0368(6) Uani 1 1 d . . . . .
H54A H 1.074144 0.127737 0.147127 0.055 Uiso 1 1 calc R U . . .
H54B H 1.032323 0.110845 0.204790 0.055 Uiso 1 1 calc R U . . .
H54C H 1.028317 0.205050 0.191880 0.055 Uiso 1 1 calc R U . . .
C37 C 0.24169(18) 0.59213(17) -0.03145(10) 0.0349(5) Uani 1 1 d . . . . .
H37 H 0.213750 0.553580 -0.067983 0.042 Uiso 1 1 calc R U . . .
C80 C 1.26416(16) 0.27876(17) 0.44157(12) 0.0377(6) Uani 1 1 d . . . . .
H80A H 1.252540 0.333851 0.468660 0.057 Uiso 1 1 calc R U . . .
H80B H 1.263116 0.286873 0.401054 0.057 Uiso 1 1 calc R U . . .
H80C H 1.329941 0.258192 0.455047 0.057 Uiso 1 1 calc R U . . .
C90 C 0.85890(18) 0.20589(16) 0.52801(10) 0.0343(5) Uani 1 1 d . . . . .
H90A H 0.913584 0.175905 0.508742 0.051 Uiso 1 1 calc R U . . .
H90B H 0.871413 0.208995 0.570968 0.051 Uiso 1 1 calc R U . . .
H90C H 0.855969 0.264455 0.521653 0.051 Uiso 1 1 calc R U . . .
C42 C 0.31650(17) 0.86672(16) 0.21424(12) 0.0377(6) Uani 1 1 d . . . . .
H42A H 0.365085 0.823463 0.221458 0.057 Uiso 1 1 calc R U . . .
H42B H 0.335520 0.921771 0.243263 0.057 Uiso 1 1 calc R U . . .
H42C H 0.316430 0.874459 0.173691 0.057 Uiso 1 1 calc R U . . .
C14 C -0.15392(19) 0.37835(15) 0.25037(11) 0.0371(6) Uani 1 1 d . . . . .
H14 H -0.207037 0.352296 0.264172 0.045 Uiso 1 1 calc R U . . .
C44 C 0.05234(18) 0.76284(18) 0.03941(11) 0.0371(6) Uani 1 1 d . . . . .
H44A H 0.068992 0.824184 0.057589 0.056 Uiso 1 1 calc R U . . .
H44B H -0.003741 0.757115 0.006754 0.056 Uiso 1 1 calc R U . . .
H44C H 0.111338 0.735267 0.023688 0.056 Uiso 1 1 calc R U . . .
C45 C -0.09898(17) 0.76787(17) 0.11203(11) 0.0364(6) Uani 1 1 d . . . . .
H45A H -0.135026 0.739016 0.136376 0.055 Uiso 1 1 calc R U . . .
H45B H -0.142469 0.767522 0.074507 0.055 Uiso 1 1 calc R U . . .
H45C H -0.080821 0.827665 0.133938 0.055 Uiso 1 1 calc R U . . .
C89 C 0.6568(2) 0.20673(17) 0.54618(11) 0.0410(6) Uani 1 1 d . . . . .
H89A H 0.650543 0.265352 0.540186 0.061 Uiso 1 1 calc R U . . .
H89B H 0.686009 0.209670 0.587624 0.061 Uiso 1 1 calc R U . . .
H89C H 0.590011 0.177375 0.537820 0.061 Uiso 1 1 calc R U . . .
C46 C -0.04073(18) 0.60877(16) 0.04806(11) 0.0370(5) Uani 1 1 d . . . . .
H46A H 0.012128 0.573205 0.030822 0.056 Uiso 1 1 calc R U . . .
H46B H -0.089566 0.620613 0.015854 0.056 Uiso 1 1 calc R U . . .
H46C H -0.075127 0.577871 0.071953 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1486(2) 0.35083(17) 0.31512(11) 0.0398(6) Uani 1 1 d . . . . .
H17A H 0.124322 0.290302 0.301028 0.060 Uiso 1 1 calc R U . . .
H17B H 0.116695 0.378571 0.349886 0.060 Uiso 1 1 calc R U . . .
H17C H 0.221931 0.353574 0.326415 0.060 Uiso 1 1 calc R U . . .
C43 C 0.20715(19) 0.84731(17) 0.30370(11) 0.0391(6) Uani 1 1 d . . . . .
H43A H 0.142008 0.839004 0.316742 0.059 Uiso 1 1 calc R U . . .
H43B H 0.234217 0.906241 0.322250 0.059 Uiso 1 1 calc R U . . .
H43C H 0.254334 0.805870 0.315686 0.059 Uiso 1 1 calc R U . . .
C9 C 0.46061(18) 0.3180(2) 0.09102(12) 0.0506(8) Uani 1 1 d . . . . .
H9A H 0.481221 0.379489 0.101709 0.076 Uiso 1 1 calc R U . . .
H9B H 0.512017 0.284511 0.070622 0.076 Uiso 1 1 calc R U . . .
H9C H 0.453102 0.298995 0.127333 0.076 Uiso 1 1 calc R U . . .
C56 C 0.9096(2) 0.1663(2) 0.08628(12) 0.0470(7) Uani 1 1 d . . . . .
H56A H 0.908371 0.228733 0.103002 0.070 Uiso 1 1 calc R U . . .
H56B H 0.847452 0.146605 0.058554 0.070 Uiso 1 1 calc R U . . .
H56C H 0.967885 0.153704 0.064877 0.070 Uiso 1 1 calc R U . . .
C55 C 0.9077(2) 0.02175(17) 0.11073(13) 0.0471(7) Uani 1 1 d . . . . .
H55A H 0.961526 0.004087 0.086382 0.071 Uiso 1 1 calc R U . . .
H55B H 0.841981 0.006605 0.085765 0.071 Uiso 1 1 calc R U . . .
H55C H 0.913293 -0.008009 0.143290 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3708(2) 0.33435(19) -0.00661(11) 0.0420(6) Uani 1 1 d . . . . .
H10D H 0.305717 0.326212 -0.032666 0.063 Uiso 1 1 calc R U . . .
H10E H 0.421305 0.300640 -0.027718 0.063 Uiso 1 1 calc R U . . .
H10F H 0.392075 0.395674 0.004326 0.063 Uiso 1 1 calc R U . . .
C81 C 1.19863(17) 0.12794(17) 0.39637(12) 0.0414(6) Uani 1 1 d . . . . .
H81A H 1.267604 0.110277 0.405941 0.062 Uiso 1 1 calc R U . . .
H81B H 1.189173 0.137687 0.355986 0.062 Uiso 1 1 calc R U . . .
H81C H 1.150599 0.082371 0.398360 0.062 Uiso 1 1 calc R U . . .
C93 C 0.46862(19) 0.0030(2) 0.38518(14) 0.0550(8) Uani 1 1 d . . . . .
H93A H 0.473966 0.009860 0.428480 0.083 Uiso 1 1 calc R U . . .
H93B H 0.435031 -0.052977 0.364581 0.083 Uiso 1 1 calc R U . . .
H93C H 0.429227 0.049432 0.373703 0.083 Uiso 1 1 calc R U . . .
C8 C 0.3344(2) 0.20660(18) 0.03179(14) 0.0495(7) Uani 1 1 d . . . . .
H8A H 0.329905 0.185703 0.067746 0.074 Uiso 1 1 calc R U . . .
H8B H 0.387141 0.176520 0.010675 0.074 Uiso 1 1 calc R U . . .
H8C H 0.269500 0.195341 0.005546 0.074 Uiso 1 1 calc R U . . .
C59 C 0.3621(6) 0.3047(5) 0.2375(4) 0.0291(18) Uani 0.547(5) 1 d . . P A 1
H59 H 0.295563 0.279584 0.227315 0.035 Uiso 0.547(5) 1 calc R U P A 1
C91 C 0.6441(2) -0.09332(18) 0.37636(17) 0.0610(9) Uani 1 1 d . . . . .
H91A H 0.712087 -0.099593 0.365222 0.092 Uiso 1 1 calc R U . . .
H91B H 0.599839 -0.141513 0.351812 0.092 Uiso 1 1 calc R U . . .
H91C H 0.646772 -0.093468 0.418636 0.092 Uiso 1 1 calc R U . . .
C92 C 0.5645(2) -0.0205(2) 0.28238(13) 0.0671(11) Uani 1 1 d . . . . .
H92A H 0.525531 0.025193 0.269490 0.101 Uiso 1 1 calc R U . . .
H92B H 0.524648 -0.075164 0.269470 0.101 Uiso 1 1 calc R U . . .
H92C H 0.627037 -0.026603 0.264537 0.101 Uiso 1 1 calc R U . . .
C60 C 0.3793(4) 0.3907(4) 0.23749(19) 0.0277(11) Uani 0.547(5) 1 d . . P A 1
H60 H 0.324202 0.423944 0.227199 0.033 Uiso 0.547(5) 1 calc R U P A 1
C57 C 0.5395(4) 0.2921(4) 0.26899(19) 0.0221(10) Uani 0.547(5) 1 d . . P A 1
C58 C 0.4428(3) 0.2552(3) 0.25250(18) 0.0256(11) Uani 0.547(5) 1 d . . P A 1
C61 C 0.4752(3) 0.4284(3) 0.25220(17) 0.0265(11) Uani 0.547(5) 1 d . . P A 1
H61 H 0.486524 0.487302 0.252139 0.032 Uiso 0.547(5) 1 calc R U P A 1
C63 C 0.3329(4) 0.1299(4) 0.2347(3) 0.066(2) Uani 0.547(5) 1 d . . P A 1
H63A H 0.308535 0.132719 0.193546 0.098 Uiso 0.547(5) 1 calc R U P A 1
H63B H 0.287162 0.160118 0.261343 0.098 Uiso 0.547(5) 1 calc R U P A 1
H63C H 0.335351 0.069352 0.236951 0.098 Uiso 0.547(5) 1 calc R U P A 1
C99 C 0.4923(5) 0.3217(4) 0.2566(2) 0.0324(16) Uani 0.453(5) 1 d . . P A 2
C94 C 0.5135(4) 0.2410(5) 0.2689(2) 0.0268(13) Uani 0.453(5) 1 d . . P A 2
C96 C 0.3350(5) 0.1997(7) 0.2421(3) 0.066(3) Uani 0.453(5) 1 d . . P A 2
H96 H 0.280998 0.158480 0.237244 0.079 Uiso 0.453(5) 1 calc R U P A 2
C97 C 0.3167(6) 0.2769(8) 0.2293(4) 0.059(3) Uani 0.453(5) 1 d . . P A 2
H97 H 0.249766 0.288736 0.214794 0.070 Uiso 0.453(5) 1 calc R U P A 2
C98 C 0.3912(9) 0.3380(9) 0.2366(4) 0.046(3) Uani 0.453(5) 1 d . . P A 2
H98 H 0.375595 0.392232 0.228268 0.055 Uiso 0.453(5) 1 calc R U P A 2
C100 C 0.5571(6) 0.4594(4) 0.2538(3) 0.053(2) Uani 0.453(5) 1 d . . P A 2
H10A H 0.532803 0.453383 0.211302 0.079 Uiso 0.453(5) 1 calc R U P A 2
H10B H 0.620385 0.494376 0.264911 0.079 Uiso 0.453(5) 1 calc R U P A 2
H10C H 0.506564 0.487601 0.277699 0.079 Uiso 0.453(5) 1 calc R U P A 2
O4 O 0.5741(11) 0.3758(11) 0.2647(7) 0.037(3) Uani 0.453(5) 1 d . . P A 2
C95 C 0.4329(14) 0.1803(18) 0.2624(15) 0.042(5) Uani 0.453(5) 1 d . . P A 2
H95 H 0.445428 0.126206 0.271793 0.051 Uiso 0.453(5) 1 calc R U P A 2
O7 O 0.4495(3) -0.0636(2) 0.05846(15) 0.0699(10) Uani 0.705(4) 1 d . . P B 1
C104 C 0.5932(4) -0.0371(3) 0.12219(18) 0.1006(16) Uani 1 1 d . . . . .
H10G H 0.576028 -0.085883 0.138452 0.151 Uiso 1 1 calc R U . . .
H10H H 0.634882 0.006157 0.153351 0.151 Uiso 1 1 calc R U . . .
H10I H 0.630648 -0.057627 0.088553 0.151 Uiso 1 1 calc R U . . .
C103 C 0.5029(5) 0.0006(3) 0.1021(2) 0.1179(11) Uani 1 1 d . . . . .
C101 C 0.2644(4) -0.0195(3) 0.0645(2) 0.1179(11) Uani 1 1 d . . . . .
H10J H 0.240778 -0.075628 0.068934 0.177 Uiso 1 1 calc R U . . .
H10K H 0.209530 0.006496 0.043210 0.177 Uiso 1 1 calc R U . . .
H10L H 0.285865 0.018631 0.104087 0.177 Uiso 1 1 calc R U . . .
C102 C 0.3504(5) -0.0315(3) 0.0302(2) 0.1179(11) Uani 1 1 d . . . . .
O6 O 0.3918(7) -0.0290(5) 0.0856(4) 0.0699(10) Uani 0.295(4) 1 d . . P B 2
H200 H 0.042(3) 0.686(2) 0.2177(16) 0.084 Uiso 1 1 d . U . . .
H201 H 0.5890(19) 0.1935(18) 0.4059(12) 0.046(8) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
P1 Ni1 P2 112.19(2) . . ?
P1 Ni1 P3 109.51(2) . . ?
P1 Ni1 Al1 73.81(2) . . ?
P1 Ni1 H200 119.8(12) . . ?
P2 Ni1 P3 113.40(2) . . ?
P2 Ni1 Al1 111.52(3) . . ?
P2 Ni1 H200 102.2(12) . . ?
P3 Ni1 Al1 128.75(3) . . ?
P3 Ni1 H200 99.1(12) . . ?
Al1 Ni1 H200 47.6(12) . . ?
P4 Ni2 P6 113.83(2) . . ?
P4 Ni2 Al2 73.73(2) . . ?
P4 Ni2 P5 107.48(3) . . ?
P4 Ni2 H201 120.9(10) . . ?
P6 Ni2 Al2 113.82(3) . . ?
P6 Ni2 P5 113.70(3) . . ?
P6 Ni2 H201 101.0(10) . . ?
Al2 Ni2 H201 48.4(10) . . ?
P5 Ni2 Al2 126.41(3) . . ?
P5 Ni2 H201 99.2(10) . . ?
Ni1 P1 Al1 55.105(19) . . ?
C26 P1 Ni1 113.38(7) . . ?
C26 P1 Al1 91.95(7) . . ?
C26 P1 C6 99.39(9) . . ?
C26 P1 C35 106.35(9) . . ?
C6 P1 Ni1 126.53(7) . . ?
C6 P1 Al1 84.04(6) . . ?
C6 P1 C35 102.47(9) . . ?
C35 P1 Ni1 106.89(7) . . ?
C35 P1 Al1 159.05(7) . . ?
Ni2 P4 Al2 55.03(2) . . ?
C48 P4 Ni2 125.27(7) . . ?
C48 P4 Al2 84.60(6) . . ?
C48 P4 C82 104.74(9) . . ?
C48 P4 C73 100.66(9) . . ?
C82 P4 Ni2 105.35(7) . . ?
C82 P4 Al2 159.02(7) . . ?
C73 P4 Ni2 114.40(7) . . ?
C73 P4 Al2 91.89(7) . . ?
C73 P4 C82 104.45(9) . . ?
C41 P2 Ni1 118.48(8) . . ?
C41 P2 C42 99.17(11) . . ?
C42 P2 Ni1 122.53(8) . . ?
C43 P2 Ni1 114.67(9) . . ?
C43 P2 C41 99.29(12) . . ?
C43 P2 C42 98.48(12) . . ?
C44 P3 Ni1 120.45(8) . . ?
C44 P3 C45 99.87(12) . . ?
C44 P3 C46 100.50(12) . . ?
C45 P3 Ni1 115.00(8) . . ?
C46 P3 Ni1 117.87(8) . . ?
C46 P3 C45 99.61(12) . . ?
C88 P6 Ni2 118.75(8) . . ?
C90 P6 Ni2 121.47(8) . . ?
C90 P6 C88 99.24(12) . . ?
C89 P6 Ni2 113.88(9) . . ?
C89 P6 C88 100.16(12) . . ?
C89 P6 C90 99.61(12) . . ?
Ni1 Al1 P1 51.082(18) . . ?
Ni1 Al1 H200 47.1(12) . . ?
P1 Al1 H200 97.0(12) . . ?
O2 Al1 Ni1 134.36(5) . . ?
O2 Al1 P1 164.13(5) . . ?
O2 Al1 H200 92.7(12) . . ?
N2 Al1 Ni1 110.91(6) . . ?
N2 Al1 P1 81.93(5) . . ?
N2 Al1 O2 82.39(7) . . ?
N2 Al1 H200 136.7(12) . . ?
N1 Al1 Ni1 113.59(6) . . ?
N1 Al1 P1 87.02(5) . . ?
N1 Al1 O2 100.66(7) . . ?
N1 Al1 N2 110.16(8) . . ?
N1 Al1 H200 113.1(12) . . ?
Ni2 Al2 P4 51.234(19) . . ?
Ni2 Al2 H201 45.5(9) . . ?
P4 Al2 H201 95.9(9) . . ?
O3 Al2 Ni2 132.89(5) . . ?
O3 Al2 P4 163.51(5) . . ?
O3 Al2 H201 92.5(9) . . ?
N3 Al2 Ni2 112.93(6) . . ?
N3 Al2 P4 81.65(5) . . ?
N3 Al2 O3 82.59(7) . . ?
N3 Al2 H201 138.0(9) . . ?
N4 Al2 Ni2 113.26(8) . . ?
N4 Al2 P4 87.40(6) . . ?
N4 Al2 O3 102.09(8) . . ?
N4 Al2 N3 107.94(9) . . ?
N4 Al2 H201 113.9(9) . . ?
C93 P5 Ni2 115.45(10) . . ?
C93 P5 C92 100.31(14) . . ?
C91 P5 Ni2 120.89(10) . . ?
C91 P5 C93 101.34(15) . . ?
C91 P5 C92 100.23(18) . . ?
C92 P5 Ni2 115.46(12) . . ?
C23 O2 Al1 112.29(11) . . ?
C23 O2 C24 118.25(15) . . ?
C24 O2 Al1 127.06(12) . . ?
C70 O3 Al2 112.30(11) . . ?
C70 O3 C71 119.17(17) . . ?
C71 O3 Al2 125.95(14) . . ?
C12 O1 C17 117.12(18) . . ?
C18 N2 Al1 112.54(13) . . ?
C18 N2 C25 122.17(16) . . ?
C25 N2 Al1 125.28(13) . . ?
C11 N1 Al1 120.98(13) . . ?
C1 N1 Al1 119.40(13) . . ?
C1 N1 C11 118.42(17) . . ?
C72 N3 Al2 125.36(14) . . ?
C65 N3 Al2 112.01(13) . . ?
C65 N3 C72 122.61(17) . . ?
C58 O5 C63 117.3(9) . . ?
C47 N4 Al2 119.47(14) . . ?
C47 N4 C57 116.3(2) . . ?
C47 N4 C94 118.5(3) . . ?
C57 N4 Al2 119.76(19) . . ?
C94 N4 Al2 120.1(2) . . ?
N3 C72 C73 119.29(18) . . ?
C77 C72 N3 123.58(19) . . ?
C77 C72 C73 117.02(18) . . ?
C12 C11 N1 120.80(18) . . ?
C16 C11 N1 120.43(18) . . ?
C16 C11 C12 118.58(19) . . ?
C57 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C57 121.8(13) . . ?
C72 C77 H77 119.1 . . ?
C76 C77 C72 121.8(2) . . ?
C76 C77 H77 119.1 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.64(19) . . ?
C30 C29 H29 119.2 . . ?
N2 C18 C23 115.62(17) . . ?
N2 C18 C19 129.19(18) . . ?
C19 C18 C23 115.09(18) . . ?
C49 C48 P4 118.36(15) . . ?
C49 C48 C47 119.02(19) . . ?
C47 C48 P4 122.59(15) . . ?
C25 C26 P1 118.32(14) . . ?
C27 C26 P1 122.30(15) . . ?
C27 C26 C25 119.33(18) . . ?
N1 C1 C6 120.25(18) . . ?
N1 C1 C2 122.81(18) . . ?
C2 C1 C6 116.91(18) . . ?
C1 C6 P1 122.87(15) . . ?
C5 C6 P1 118.33(15) . . ?
C5 C6 C1 118.79(19) . . ?
C29 C28 C27 116.31(18) . . ?
C29 C28 C31 124.20(18) . . ?
C27 C28 C31 119.46(18) . . ?
N2 C25 C26 119.76(17) . . ?
C30 C25 N2 123.55(18) . . ?
C30 C25 C26 116.63(18) . . ?
C75 C74 H74 118.4 . . ?
C75 C74 C73 123.3(2) . . ?
C73 C74 H74 118.4 . . ?
O1 C12 C11 115.22(18) . . ?
O1 C12 C13 124.5(2) . . ?
C13 C12 C11 120.3(2) . . ?
N3 C65 C70 115.11(19) . . ?
N3 C65 C66 129.19(18) . . ?
C66 C65 C70 115.55(19) . . ?
C18 C23 O2 111.85(17) . . ?
C22 C23 O2 123.29(17) . . ?
C22 C23 C18 124.86(18) . . ?
O3 C70 C65 111.98(18) . . ?
C69 C70 O3 123.77(18) . . ?
C69 C70 C65 124.2(2) . . ?
C29 C30 C25 121.91(19) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C48 C49 H49 118.1 . . ?
C50 C49 C48 123.76(19) . . ?
C50 C49 H49 118.1 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.95(19) . . ?
C20 C19 H19 119.5 . . ?
C26 C27 C28 123.35(19) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C23 C22 H22 120.8 . . ?
C23 C22 C21 118.32(19) . . ?
C21 C22 H22 120.8 . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.6(2) . . ?
C4 C5 H5 118.2 . . ?
C49 C50 C51 115.93(19) . . ?
C49 C50 C53 121.16(18) . . ?
C51 C50 C53 122.83(19) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.79(19) . . ?
C21 C20 H20 119.1 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 C3 116.30(19) . . ?
C5 C4 C7 120.2(2) . . ?
C3 C4 C7 123.5(2) . . ?
C83 C82 P4 123.63(16) . . ?
C83 C82 C87 117.78(19) . . ?
C87 C82 P4 117.97(16) . . ?
N4 C47 C48 120.66(19) . . ?
N4 C47 C52 122.60(19) . . ?
C52 C47 C48 116.63(19) . . ?
C11 C16 H16 119.5 . . ?
C11 C16 C15 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C77 C76 H76 119.1 . . ?
C77 C76 C75 121.7(2) . . ?
C75 C76 H76 119.1 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C68 C67 C66 121.6(2) . . ?
C36 C35 P1 120.71(16) . . ?
C36 C35 C40 117.92(19) . . ?
C40 C35 P1 120.55(16) . . ?
C74 C75 C76 116.44(18) . . ?
C74 C75 C78 121.14(19) . . ?
C76 C75 C78 122.14(19) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(2) . . ?
C52 C51 H51 119.0 . . ?
C72 C73 P4 118.60(14) . . ?
C74 C73 P4 121.60(16) . . ?
C74 C73 C72 119.52(19) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.1(2) . . ?
C39 C40 H40 119.4 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.83(19) . . ?
C67 C66 H66 119.6 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.83(19) . . ?
C20 C21 H21 120.6 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.7(2) . . ?
C84 C83 H83 119.6 . . ?
C70 C69 H69 120.7 . . ?
C70 C69 C68 118.5(2) . . ?
C68 C69 H69 120.7 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C28 C31 C32 108.45(16) . . ?
C34 C31 C28 111.69(18) . . ?
C34 C31 C33 108.20(18) . . ?
C34 C31 C32 109.10(18) . . ?
C33 C31 C28 110.34(17) . . ?
C33 C31 C32 109.02(19) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.1 . . ?
C67 C68 C69 119.2(2) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C9 C7 C4 109.22(19) . . ?
C9 C7 C8 107.3(2) . . ?
C10 C7 C4 110.24(18) . . ?
C10 C7 C9 109.9(2) . . ?
C10 C7 C8 108.5(2) . . ?
C8 C7 C4 111.7(2) . . ?
C82 C87 H87 119.4 . . ?
C86 C87 C82 121.3(2) . . ?
C86 C87 H87 119.4 . . ?
C47 C52 H52 119.0 . . ?
C51 C52 C47 121.98(19) . . ?
C51 C52 H52 119.0 . . ?
C54 C53 C50 111.14(18) . . ?
C56 C53 C50 111.21(19) . . ?
C56 C53 C54 107.0(2) . . ?
C55 C53 C50 108.76(19) . . ?
C55 C53 C54 109.0(2) . . ?
C55 C53 C56 109.8(2) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C75 C78 C80 111.56(18) . . ?
C79 C78 C75 107.83(17) . . ?
C79 C78 C80 108.78(19) . . ?
C79 C78 C81 108.7(2) . . ?
C81 C78 C75 112.07(18) . . ?
C81 C78 C80 107.81(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.5(2) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.2 . . ?
C84 C85 C86 119.6(2) . . ?
C86 C85 H85 120.2 . . ?
C87 C86 C85 120.1(2) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.4(2) . . ?
C37 C38 H38 120.3 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
P2 C41 H41A 109.5 . . ?
P2 C41 H41B 109.5 . . ?
P2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C71 H71A 109.5 . . ?
O3 C71 H71B 109.5 . . ?
O3 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
P6 C88 H88A 109.5 . . ?
P6 C88 H88B 109.5 . . ?
P6 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
P6 C90 H90A 109.5 . . ?
P6 C90 H90B 109.5 . . ?
P6 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
P2 C42 H42A 109.5 . . ?
P2 C42 H42B 109.5 . . ?
P2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
P3 C44 H44A 109.5 . . ?
P3 C44 H44B 109.5 . . ?
P3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P3 C45 H45A 109.5 . . ?
P3 C45 H45B 109.5 . . ?
P3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P6 C89 H89A 109.5 . . ?
P6 C89 H89B 109.5 . . ?
P6 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
P3 C46 H46A 109.5 . . ?
P3 C46 H46B 109.5 . . ?
P3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
P2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
P5 C93 H93A 109.5 . . ?
P5 C93 H93B 109.5 . . ?
P5 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 119.9(6) . . ?
C58 C59 H59 120.0 . . ?
P5 C91 H91A 109.5 . . ?
P5 C91 H91B 109.5 . . ?
P5 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
P5 C92 H92A 109.5 . . ?
P5 C92 H92B 109.5 . . ?
P5 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(6) . . ?
C61 C60 H60 119.5 . . ?
C62 C57 N4 126.1(8) . . ?
C58 C57 N4 115.5(5) . . ?
C58 C57 C62 118.2(9) . . ?
O5 C58 C59 123.5(7) . . ?
O5 C58 C57 116.2(7) . . ?
C57 C58 C59 120.3(5) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 C62 118.8(9) . . ?
C60 C61 H61 120.6 . . ?
O5 C63 H63A 109.5 . . ?
O5 C63 H63B 109.5 . . ?
O5 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C94 C99 C98 118.6(8) . . ?
O4 C99 C94 114.4(10) . . ?
O4 C99 C98 127.0(11) . . ?
C99 C94 N4 112.0(6) . . ?
C99 C94 C95 118.7(12) . . ?
C95 C94 N4 129.1(12) . . ?
C97 C96 H96 119.9 . . ?
C97 C96 C95 120.2(14) . . ?
C95 C96 H96 119.9 . . ?
C96 C97 H97 119.2 . . ?
C96 C97 C98 121.7(8) . . ?
C98 C97 H97 119.2 . . ?
C99 C98 H98 119.7 . . ?
C97 C98 C99 120.7(10) . . ?
C97 C98 H98 119.7 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O4 C100 H10A 109.5 . . ?
O4 C100 H10B 109.5 . . ?
O4 C100 H10C 109.5 . . ?
C99 O4 C100 117.0(12) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120(2) . . ?
C96 C95 H95 120.0 . . ?
C103 O7 C102 112.1(4) . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
O7 C103 C104 105.8(4) . . ?
C104 C103 O6 135.1(5) . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C102 C101 H10J 109.5 . . ?
C102 C101 H10K 109.5 . . ?
C102 C101 H10L 109.5 . . ?
C101 C102 O7 118.4(4) . . ?
O6 C102 C101 76.0(6) . . ?
C102 O6 C103 116.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1451(6) . ?
Ni1 P2 2.1673(6) . ?
Ni1 P3 2.1708(6) . ?
Ni1 Al1 2.2613(7) . ?
Ni1 H200 1.66(3) . ?
Ni2 P4 2.1410(6) . ?
Ni2 P6 2.1570(7) . ?
Ni2 Al2 2.2502(7) . ?
Ni2 P5 2.1613(7) . ?
Ni2 H201 1.61(3) . ?
P1 Al1 2.6477(7) . ?
P1 C26 1.835(2) . ?
P1 C6 1.843(2) . ?
P1 C35 1.844(2) . ?
P4 Al2 2.6360(8) . ?
P4 C48 1.839(2) . ?
P4 C82 1.842(2) . ?
P4 C73 1.839(2) . ?
P2 C41 1.832(2) . ?
P2 C42 1.834(2) . ?
P2 C43 1.831(2) . ?
P3 C44 1.825(2) . ?
P3 C45 1.835(2) . ?
P3 C46 1.827(2) . ?
P6 C88 1.836(2) . ?
P6 C90 1.831(2) . ?
P6 C89 1.829(2) . ?
Al1 O2 1.9514(15) . ?
Al1 N2 1.8991(17) . ?
Al1 N1 1.8584(18) . ?
Al1 H200 1.67(3) . ?
Al2 O3 1.9302(15) . ?
Al2 N3 1.9037(18) . ?
Al2 N4 1.855(2) . ?
Al2 H201 1.69(3) . ?
P5 C93 1.833(2) . ?
P5 C91 1.817(3) . ?
P5 C92 1.836(3) . ?
O2 C23 1.412(2) . ?
O2 C24 1.450(2) . ?
O3 C70 1.410(3) . ?
O3 C71 1.448(2) . ?
O1 C12 1.364(3) . ?
O1 C17 1.430(3) . ?
N2 C18 1.397(3) . ?
N2 C25 1.413(2) . ?
N1 C11 1.428(2) . ?
N1 C1 1.392(3) . ?
N3 C72 1.412(2) . ?
N3 C65 1.392(3) . ?
O5 C58 1.362(13) . ?
O5 C63 1.439(13) . ?
N4 C47 1.393(3) . ?
N4 C57 1.504(6) . ?
N4 C94 1.433(6) . ?
C72 C77 1.400(3) . ?
C72 C73 1.418(3) . ?
C11 C12 1.409(3) . ?
C11 C16 1.383(3) . ?
C62 H62 0.9500 . ?
C62 C57 1.41(2) . ?
C62 C61 1.38(2) . ?
C77 H77 0.9500 . ?
C77 C76 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(3) . ?
C29 C30 1.396(3) . ?
C18 C23 1.406(3) . ?
C18 C19 1.401(3) . ?
C48 C49 1.401(3) . ?
C48 C47 1.422(3) . ?
C26 C25 1.428(3) . ?
C26 C27 1.393(3) . ?
C1 C6 1.423(3) . ?
C1 C2 1.402(3) . ?
C6 C5 1.408(3) . ?
C28 C27 1.398(3) . ?
C28 C31 1.535(3) . ?
C25 C30 1.397(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(3) . ?
C74 C73 1.396(3) . ?
C12 C13 1.390(3) . ?
C65 C70 1.411(3) . ?
C65 C66 1.399(3) . ?
C23 C22 1.372(3) . ?
C70 C69 1.374(3) . ?
C30 H30 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.398(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C50 C51 1.396(3) . ?
C50 C53 1.539(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 C3 1.400(3) . ?
C4 C7 1.540(3) . ?
C82 C83 1.394(3) . ?
C82 C87 1.404(3) . ?
C47 C52 1.405(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.400(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.391(3) . ?
C36 C37 1.392(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.389(3) . ?
C67 C68 1.385(3) . ?
C35 C40 1.400(3) . ?
C75 C78 1.537(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(3) . ?
C66 H66 0.9500 . ?
C21 H21 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.395(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.390(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(3) . ?
C31 C34 1.533(3) . ?
C31 C33 1.535(3) . ?
C31 C32 1.536(3) . ?
C3 H3 0.9500 . ?
C68 H68 0.9500 . ?
C7 C9 1.525(3) . ?
C7 C10 1.521(3) . ?
C7 C8 1.535(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.381(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.537(3) . ?
C53 C56 1.530(3) . ?
C53 C55 1.530(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C78 C79 1.534(3) . ?
C78 C80 1.540(3) . ?
C78 C81 1.535(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.379(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.388(4) . ?
C86 H86 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C37 H37 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.388(8) . ?
C59 C58 1.398(10) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.377(7) . ?
C57 C58 1.384(7) . ?
C61 H61 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C99 C94 1.406(9) . ?
C99 C98 1.417(13) . ?
C99 O4 1.353(15) . ?
C94 C95 1.41(2) . ?
C96 H96 0.9500 . ?
C96 C97 1.351(14) . ?
C96 C95 1.40(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.353(14) . ?
C98 H98 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 O4 1.430(19) . ?
C95 H95 0.9500 . ?
O7 C103 1.374(6) . ?
O7 C102 1.546(7) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 C103 1.426(7) . ?
C103 O6 1.528(10) . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C101 C102 1.477(8) . ?
C102 O6 1.322(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C26 C25 53.70(17) . . . . ?
Ni1 P1 C26 C27 -123.80(16) . . . . ?
Ni1 P1 C6 C1 -17.4(2) . . . . ?
Ni1 P1 C6 C5 162.41(12) . . . . ?
Ni1 P1 C35 C36 -101.82(17) . . . . ?
Ni1 P1 C35 C40 67.57(17) . . . . ?
Ni1 Al1 N2 C18 154.69(12) . . . . ?
Ni1 Al1 N2 C25 -26.52(17) . . . . ?
Ni1 Al1 N1 C11 -126.53(14) . . . . ?
Ni1 Al1 N1 C1 66.20(15) . . . . ?
Ni2 P4 C48 C49 -161.36(13) . . . . ?
Ni2 P4 C48 C47 20.7(2) . . . . ?
Ni2 P4 C82 C83 108.74(16) . . . . ?
Ni2 P4 C82 C87 -62.02(16) . . . . ?
Ni2 P4 C73 C72 -55.61(17) . . . . ?
Ni2 P4 C73 C74 118.33(16) . . . . ?
Ni2 Al2 N4 C47 -64.3(2) . . . . ?
Ni2 Al2 N4 C57 140.2(3) . . . . ?
Ni2 Al2 N4 C94 99.7(4) . . . . ?
P1 Al1 N2 C18 -162.48(14) . . . . ?
P1 Al1 N2 C25 16.31(15) . . . . ?
P1 Al1 N1 C11 -171.36(15) . . . . ?
P1 Al1 N1 C1 21.37(14) . . . . ?
P1 C26 C25 N2 9.7(3) . . . . ?
P1 C26 C25 C30 -167.76(15) . . . . ?
P1 C26 C27 C28 173.51(16) . . . . ?
P1 C6 C5 C4 -174.70(16) . . . . ?
P1 C35 C40 C39 -171.03(16) . . . . ?
P4 Al2 N4 C47 -18.84(19) . . . . ?
P4 Al2 N4 C57 -174.4(3) . . . . ?
P4 Al2 N4 C94 145.1(4) . . . . ?
P4 C48 C49 C50 176.71(17) . . . . ?
P4 C48 C47 N4 11.1(3) . . . . ?
P4 C48 C47 C52 -172.70(17) . . . . ?
P4 C82 C83 C84 -171.65(16) . . . . ?
P4 C82 C87 C86 173.51(16) . . . . ?
Al1 P1 C26 C25 1.20(16) . . . . ?
Al1 P1 C26 C27 -176.29(17) . . . . ?
Al1 P1 C6 C1 20.12(16) . . . . ?
Al1 P1 C6 C5 -160.06(16) . . . . ?
Al1 P1 C35 C36 -73.3(3) . . . . ?
Al1 P1 C35 C40 96.1(2) . . . . ?
Al1 O2 C23 C18 16.1(2) . . . . ?
Al1 O2 C23 C22 -164.01(17) . . . . ?
Al1 N2 C18 C23 -16.6(2) . . . . ?
Al1 N2 C18 C19 159.51(19) . . . . ?
Al1 N2 C25 C26 -20.8(3) . . . . ?
Al1 N2 C25 C30 156.43(16) . . . . ?
Al1 N1 C11 C12 -91.7(2) . . . . ?
Al1 N1 C11 C16 83.3(2) . . . . ?
Al1 N1 C1 C6 -13.7(2) . . . . ?
Al1 N1 C1 C2 164.22(15) . . . . ?
Al2 P4 C48 C49 159.17(17) . . . . ?
Al2 P4 C48 C47 -18.81(17) . . . . ?
Al2 P4 C82 C83 89.5(3) . . . . ?
Al2 P4 C82 C87 -81.3(3) . . . . ?
Al2 P4 C73 C72 -3.54(16) . . . . ?
Al2 P4 C73 C74 170.41(16) . . . . ?
Al2 O3 C70 C65 -16.2(2) . . . . ?
Al2 O3 C70 C69 161.57(17) . . . . ?
Al2 N3 C72 C77 -154.61(16) . . . . ?
Al2 N3 C72 C73 21.4(3) . . . . ?
Al2 N3 C65 C70 18.4(2) . . . . ?
Al2 N3 C65 C66 -156.87(19) . . . . ?
Al2 N4 C47 C48 11.3(3) . . . . ?
Al2 N4 C47 C52 -164.70(19) . . . . ?
Al2 N4 C57 C62 74.7(10) . . . . ?
Al2 N4 C57 C58 -100.7(3) . . . . ?
Al2 N4 C94 C99 99.2(4) . . . . ?
Al2 N4 C94 C95 -75.4(18) . . . . ?
O2 Al1 N2 C18 19.93(13) . . . . ?
O2 Al1 N2 C25 -161.27(17) . . . . ?
O2 Al1 N1 C11 22.63(16) . . . . ?
O2 Al1 N1 C1 -144.64(14) . . . . ?
O2 C23 C22 C21 179.82(19) . . . . ?
O3 Al2 N4 C47 147.54(18) . . . . ?
O3 Al2 N4 C57 -8.0(3) . . . . ?
O3 Al2 N4 C94 -48.5(4) . . . . ?
O3 C70 C69 C68 -175.9(2) . . . . ?
O1 C12 C13 C14 179.4(2) . . . . ?
N2 Al1 N1 C11 108.36(15) . . . . ?
N2 Al1 N1 C1 -58.91(16) . . . . ?
N2 C18 C23 O2 0.1(3) . . . . ?
N2 C18 C23 C22 -179.88(19) . . . . ?
N2 C18 C19 C20 179.7(2) . . . . ?
N2 C25 C30 C29 174.00(19) . . . . ?
N1 Al1 N2 C18 -78.68(15) . . . . ?
N1 Al1 N2 C25 100.11(17) . . . . ?
N1 C11 C12 O1 -4.2(3) . . . . ?
N1 C11 C12 C13 175.42(19) . . . . ?
N1 C11 C16 C15 -175.7(2) . . . . ?
N1 C1 C6 P1 -11.0(3) . . . . ?
N1 C1 C6 C5 169.21(18) . . . . ?
N1 C1 C2 C3 -171.73(19) . . . . ?
N3 Al2 N4 C47 61.5(2) . . . . ?
N3 Al2 N4 C57 -94.0(3) . . . . ?
N3 Al2 N4 C94 -134.5(4) . . . . ?
N3 C72 C77 C76 178.77(19) . . . . ?
N3 C72 C73 P4 -7.9(2) . . . . ?
N3 C72 C73 C74 178.02(18) . . . . ?
N3 C65 C70 O3 -1.3(3) . . . . ?
N3 C65 C70 C69 -179.06(19) . . . . ?
N3 C65 C66 C67 177.7(2) . . . . ?
N4 C47 C52 C51 169.6(2) . . . . ?
N4 C57 C58 O5 -6.8(9) . . . . ?
N4 C57 C58 C59 172.5(5) . . . . ?
N4 C94 C95 C96 176.5(13) . . . . ?
C72 N3 C65 C70 -160.17(18) . . . . ?
C72 N3 C65 C66 24.5(3) . . . . ?
C72 C77 C76 C75 1.7(3) . . . . ?
C11 N1 C1 C6 178.70(17) . . . . ?
C11 N1 C1 C2 -3.4(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C11 C16 C15 C14 0.7(4) . . . . ?
C62 C57 C58 O5 177.3(12) . . . . ?
C62 C57 C58 C59 -3.3(11) . . . . ?
C77 C72 C73 P4 168.37(15) . . . . ?
C77 C72 C73 C74 -5.7(3) . . . . ?
C77 C76 C75 C74 -2.8(3) . . . . ?
C77 C76 C75 C78 -176.86(19) . . . . ?
C29 C28 C27 C26 -3.5(3) . . . . ?
C29 C28 C31 C34 13.2(3) . . . . ?
C29 C28 C31 C33 133.6(2) . . . . ?
C29 C28 C31 C32 -107.0(2) . . . . ?
C18 N2 C25 C26 157.86(18) . . . . ?
C18 N2 C25 C30 -24.9(3) . . . . ?
C18 C23 C22 C21 -0.3(3) . . . . ?
C18 C19 C20 C21 1.8(3) . . . . ?
C48 P4 C82 C83 -25.00(19) . . . . ?
C48 P4 C82 C87 164.24(16) . . . . ?
C48 P4 C73 C72 81.32(17) . . . . ?
C48 P4 C73 C74 -104.73(17) . . . . ?
C48 C49 C50 C51 -2.2(3) . . . . ?
C48 C49 C50 C53 -179.0(2) . . . . ?
C48 C47 C52 C51 -6.6(3) . . . . ?
C26 P1 C6 C1 111.12(17) . . . . ?
C26 P1 C6 C5 -69.06(17) . . . . ?
C26 P1 C35 C36 136.77(17) . . . . ?
C26 P1 C35 C40 -53.85(18) . . . . ?
C26 C25 C30 C29 -8.7(3) . . . . ?
C1 N1 C11 C12 75.7(2) . . . . ?
C1 N1 C11 C16 -109.4(2) . . . . ?
C1 C6 C5 C4 5.1(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C6 P1 C26 C25 -83.08(17) . . . . ?
C6 P1 C26 C27 99.43(18) . . . . ?
C6 P1 C35 C36 32.95(19) . . . . ?
C6 P1 C35 C40 -157.67(16) . . . . ?
C6 C1 C2 C3 6.3(3) . . . . ?
C6 C5 C4 C3 1.6(3) . . . . ?
C6 C5 C4 C7 -177.59(19) . . . . ?
C28 C29 C30 C25 1.3(3) . . . . ?
C25 N2 C18 C23 164.54(18) . . . . ?
C25 N2 C18 C19 -19.3(3) . . . . ?
C25 C26 C27 C28 -4.0(3) . . . . ?
C74 C75 C78 C79 -98.6(2) . . . . ?
C74 C75 C78 C80 142.0(2) . . . . ?
C74 C75 C78 C81 21.0(3) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C65 N3 C72 C77 23.8(3) . . . . ?
C65 N3 C72 C73 -160.19(18) . . . . ?
C65 C70 C69 C68 1.6(3) . . . . ?
C23 C18 C19 C20 -4.1(3) . . . . ?
C23 C22 C21 C20 -2.3(3) . . . . ?
C70 C65 C66 C67 2.4(3) . . . . ?
C70 C69 C68 C67 0.6(3) . . . . ?
C30 C29 C28 C27 4.8(3) . . . . ?
C30 C29 C28 C31 -177.43(19) . . . . ?
C49 C48 C47 N4 -166.9(2) . . . . ?
C49 C48 C47 C52 9.3(3) . . . . ?
C49 C50 C51 C52 5.2(3) . . . . ?
C49 C50 C53 C54 -38.4(3) . . . . ?
C49 C50 C53 C56 -157.5(2) . . . . ?
C49 C50 C53 C55 81.6(3) . . . . ?
C19 C18 C23 O2 -176.64(17) . . . . ?
C19 C18 C23 C22 3.4(3) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C27 C26 C25 N2 -172.74(18) . . . . ?
C27 C26 C25 C30 9.8(3) . . . . ?
C27 C28 C31 C34 -169.10(19) . . . . ?
C27 C28 C31 C33 -48.7(3) . . . . ?
C27 C28 C31 C32 70.6(2) . . . . ?
C5 C4 C3 C2 -4.5(3) . . . . ?
C5 C4 C7 C9 63.6(3) . . . . ?
C5 C4 C7 C10 -57.2(3) . . . . ?
C5 C4 C7 C8 -177.9(2) . . . . ?
C50 C51 C52 C47 -0.8(4) . . . . ?
C24 O2 C23 C18 179.76(17) . . . . ?
C24 O2 C23 C22 -0.3(3) . . . . ?
C82 P4 C48 C49 -39.93(18) . . . . ?
C82 P4 C48 C47 142.09(18) . . . . ?
C82 P4 C73 C72 -170.26(15) . . . . ?
C82 P4 C73 C74 3.68(19) . . . . ?
C82 C83 C84 C85 -0.8(3) . . . . ?
C82 C87 C86 C85 -1.8(3) . . . . ?
C47 N4 C57 C62 -81.6(10) . . . . ?
C47 N4 C57 C58 103.0(4) . . . . ?
C47 N4 C94 C99 -96.7(4) . . . . ?
C47 N4 C94 C95 88.7(17) . . . . ?
C47 C48 C49 C50 -5.2(3) . . . . ?
C16 C11 C12 O1 -179.19(19) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C16 C15 C14 C13 -0.4(4) . . . . ?
C76 C75 C78 C79 75.1(3) . . . . ?
C76 C75 C78 C80 -44.2(3) . . . . ?
C76 C75 C78 C81 -165.2(2) . . . . ?
C2 C1 C6 P1 170.99(15) . . . . ?
C2 C1 C6 C5 -8.8(3) . . . . ?
C36 C35 C40 C39 -1.4(3) . . . . ?
C35 P1 C26 C25 170.87(16) . . . . ?
C35 P1 C26 C27 -6.6(2) . . . . ?
C35 P1 C6 C1 -139.69(17) . . . . ?
C35 P1 C6 C5 40.13(17) . . . . ?
C35 C36 C37 C38 1.0(3) . . . . ?
C35 C40 C39 C38 1.8(3) . . . . ?
C75 C74 C73 P4 -169.15(16) . . . . ?
C75 C74 C73 C72 4.7(3) . . . . ?
C51 C50 C53 C54 145.0(2) . . . . ?
C51 C50 C53 C56 25.9(3) . . . . ?
C51 C50 C53 C55 -95.1(3) . . . . ?
C73 P4 C48 C49 68.26(18) . . . . ?
C73 P4 C48 C47 -109.73(19) . . . . ?
C73 P4 C82 C83 -130.39(17) . . . . ?
C73 P4 C82 C87 58.86(17) . . . . ?
C73 C72 C77 C76 2.7(3) . . . . ?
C73 C74 C75 C76 -0.4(3) . . . . ?
C73 C74 C75 C78 173.70(19) . . . . ?
C40 C39 C38 C37 -0.8(3) . . . . ?
C66 C65 C70 O3 174.67(17) . . . . ?
C66 C65 C70 C69 -3.1(3) . . . . ?
C66 C67 C68 C69 -1.2(4) . . . . ?
C83 C82 C87 C86 2.2(3) . . . . ?
C83 C84 C85 C86 1.2(3) . . . . ?
C39 C38 C37 C36 -0.6(4) . . . . ?
C31 C28 C27 C26 178.68(19) . . . . ?
C3 C4 C7 C9 -115.6(3) . . . . ?
C3 C4 C7 C10 123.6(2) . . . . ?
C3 C4 C7 C8 2.9(3) . . . . ?
C68 C67 C66 C65 -0.4(3) . . . . ?
C7 C4 C3 C2 174.7(2) . . . . ?
C87 C82 C83 C84 -0.9(3) . . . . ?
C53 C50 C51 C52 -178.0(2) . . . . ?
C84 C85 C86 C87 0.1(3) . . . . ?
C71 O3 C70 C65 -179.07(18) . . . . ?
C71 O3 C70 C69 -1.3(3) . . . . ?
C37 C36 C35 P1 169.66(17) . . . . ?
C37 C36 C35 C40 0.0(3) . . . . ?
C17 O1 C12 C11 172.92(19) . . . . ?
C17 O1 C12 C13 -6.7(3) . . . . ?
C59 C60 C61 C62 0.0(11) . . . . ?
C60 C59 C58 O5 -178.9(10) . . . . ?
C60 C59 C58 C57 1.8(9) . . . . ?
C57 N4 C47 C48 167.7(3) . . . . ?
C57 N4 C47 C52 -8.3(4) . . . . ?
C57 C62 C61 C60 -1.6(18) . . . . ?
C58 C59 C60 C61 -0.1(9) . . . . ?
C61 C62 C57 N4 -172.1(8) . . . . ?
C61 C62 C57 C58 3.3(18) . . . . ?
C63 O5 C58 C59 1.7(18) . . . . ?
C63 O5 C58 C57 -179.0(9) . . . . ?
C99 C94 C95 C96 2(3) . . . . ?
C94 N4 C47 C48 -152.9(4) . . . . ?
C94 N4 C47 C52 31.1(5) . . . . ?
C94 C99 C98 C97 -0.2(12) . . . . ?
C94 C99 O4 C100 -179.1(9) . . . . ?
C96 C97 C98 C99 1.7(15) . . . . ?
C97 C96 C95 C94 -1(3) . . . . ?
C98 C99 C94 N4 -176.9(5) . . . . ?
C98 C99 C94 C95 -1.7(17) . . . . ?
C98 C99 O4 C100 2.0(18) . . . . ?
O4 C99 C94 N4 4.1(10) . . . . ?
O4 C99 C94 C95 179.3(17) . . . . ?
O4 C99 C98 C97 178.6(11) . . . . ?
C95 C96 C97 C98 -1(2) . . . . ?
C104 C103 O6 C102 -119.5(8) . . . . ?
C103 O7 C102 C101 -76.1(6) . . . . ?
C101 C102 O6 C103 -154.3(7) . . . . ?
C102 O7 C103 C104 -177.8(4) . . . . ?
