#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:57:55 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716860.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_7716860
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
'C45 H59 Al N2 Ni O2 P3, C12 H23 N2, 2(C4 H8 O)'
_chemical_formula_sum            'C65 H97 Al N4 Ni O4 P3'
_chemical_formula_weight         1177.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-11 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6897(2)
_cell_length_b                   18.2605(2)
_cell_length_c                   40.6637(4)
_cell_measurement_reflns_used    47860
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      75.3980
_cell_measurement_theta_min      2.6450
_cell_volume                     14396.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -68.00   0.50    2.50    --  -45.70-134.00  74.00   98
  2  ω    -92.00 -18.00   0.50    2.50    --  -45.70 134.00 -38.00  148
  3  ω    -92.00 -18.00   0.50    2.50    --  -45.70 134.00 141.00  148
  4  ω   -117.00 -68.00   0.50    2.50    --  -45.70-134.00-105.00   98
  5  ω     39.00  99.00   0.50    2.50    --   45.70-134.00-105.00  120
  6  ω     39.00  99.00   0.50    2.50    --   45.70-134.00  74.00  120
  7  ω   -161.00 -68.00   0.50   10.00    --  -93.75-134.00-105.00  186
  8  ω    -92.00 -22.00   0.50   10.00    --  -93.75 134.00 141.00  140
  9  ω   -161.00 -68.00   0.50   10.00    --  -93.75-134.00  74.00  186
 10  ω    -92.00 -22.00   0.50   10.00    --  -93.75 134.00 -38.00  140
 11  ω     89.00 178.00   0.50   10.00    --  107.11 134.00 141.00  178
 12  ω     39.00 118.00   0.50   10.00    --  107.11-134.00  74.00  158
 13  ω     39.00 118.00   0.50   10.00    --  107.11-134.00-105.00  158
 14  ω     89.00 178.00   0.50   10.00    --  107.11 134.00 -38.00  178
 15  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00 120.00   70
 16  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00-120.00   70
 17  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00 -30.00   70
 18  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00-150.00   70
 19  ω   -118.00 -83.00   0.50    2.50    --  -45.70 -57.00  90.00   70
 20  ω   -167.00 -83.00   0.50   10.00    --  -93.75 -57.00 -31.69  168
 21  ω    -71.00 -20.00   0.50   10.00    --  -93.75  61.00-180.00  102
 22  ω   -167.00 -83.00   0.50   10.00    --  -93.75 -57.00 -99.26  168
 23  ω    -85.00 -23.00   0.50   10.00    --  -93.75 125.00-180.00  124
 24  ω    -51.00 -20.00   0.50   10.00    --  -93.75  45.00 -30.00   62
 25  ω   -167.00-101.00   0.50   10.00    --  -93.75 -77.00-180.00  132
 26  ω     34.00  71.00   0.50   10.00    --  107.11 -61.00 -30.00   74
 27  ω     36.00 107.00   0.50   10.00    --  107.11-101.00 150.56  142
 28  ω     35.00  68.00   0.50   10.00    --  107.11 -61.00-150.00   66
 29  ω     38.00  68.00   0.50   10.00    --  107.11 -61.00 -90.00   60
 30  ω     46.00 101.00   0.50   10.00    --  107.11 -77.00 -90.00  110
 31  ω     35.00 102.00   0.50   10.00    --  107.11 -94.00 -90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0268340000
_diffrn_orient_matrix_UB_12      0.0260254000
_diffrn_orient_matrix_UB_13      0.0359787000
_diffrn_orient_matrix_UB_21      0.0083511000
_diffrn_orient_matrix_UB_22      -0.0801933000
_diffrn_orient_matrix_UB_23      0.0118040000
_diffrn_orient_matrix_UB_31      0.0743338000
_diffrn_orient_matrix_UB_32      -0.0001714000
_diffrn_orient_matrix_UB_33      -0.0070428000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            170067
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.476
_diffrn_reflns_theta_min         2.700
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         28267
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0737
_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)+(0.0586P)²+45.6424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23455
_reflns_number_total             28267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01786b2.cif
_cod_data_source_block           hpd782c
_cod_depositor_comments
'Adding full bibliography for 7716857--7716860.cif.'
_cod_database_code               7716860
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ni Al C H N O P'
_chemical_oxdiff_usercomment     AGG-64
_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   0.865
_shelx_estimated_absorpt_t_min   0.690
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C127-C128
 1.5 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C95(H95), C112(H112), C107(H107), C100(H100)
3.b Secondary CH2 refined with riding coordinates:
 C115(H11O,H11P), C118(H11Q,H11R), C116(H11S,H11T), C121(H12A,H12B), C117(H11U,
 H11V), C122(H12C,H12D), C119(H11M,H11N), C120(H12E,H12F), C130(H13A,H13B),
 C129(H12O,H12P), C126(H12G,H12H), C123(H12I,H12J), C127(H12Q,H12R), C125(H12K,
 H12L), C128(H12S,H12T), C124(H12M,H12N)
3.c Aromatic/amide H refined with riding coordinates:
 C75(H75), C11(H11), C53(H53), C78(H78), C48(H48), C85(H85), C8(H8), C26(H26),
 C56(H56), C51(H51), C31(H31), C50(H50), C5(H5), C83(H83), C23(H23), C54(H54),
 C9(H9), C82(H82), C21(H21), C25(H25), C33(H33), C17(H17), C34(H34), C4(H4),
 C77(H77), C6(H6), C76(H76), C63(H63), C3(H3), C24(H24), C67(H67), C49(H49),
 C66(H66), C64(H64), C65(H65), C19(H19), C20(H20), C18(H18)
3.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C68(H68A,H68B,H68C), C28(H28A,H28B,H28C), C80(H80A,H80B,
 H80C), C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C99(H99A,H99B,H99C), C59(H59A,H59B,H59C), C69(H69A,H69B,H69C),
 C111(H11A,H11B,H11C), C98(H98A,H98B,H98C), C97(H97A,H97B,H97C), C70(H70A,H70B,
 H70C), C96(H96A,H96B,H96C), C110(H11D,H11E,H11F), C45(H45A,H45B,H45C),
 C89(H89A,H89B,H89C), C72(H72A,H72B,H72C), C90(H90A,H90B,H90C), C113(H11G,H11H,
 H11I), C108(H10A,H10B,H10C), C94(H94A,H94B,H94C), C36(H36A,H36B,H36C),
 C114(H11J,H11K,H11L), C37(H37A,H37B,H37C), C106(H10D,H10E,H10F), C71(H71A,H71B,
 H71C), C88(H88A,H88B,H88C), C44(H44A,H44B,H44C), C14(H14A,H14B,H14C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C109(H10G,H10H,H10I), C101(H10J,H10K,H10L),
 C38(H38A,H38B,H38C), C102(H10M,H10N,H10O), C73(H73A,H73B,H73C), C15(H15A,H15B,
 H15C)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.523
_oxdiff_exptl_absorpt_empirical_full_min 0.481
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.40215(3) 0.72280(3) 0.33990(2) 0.02580(14) Uani 1 1 d . . . . .
Ni1 Ni 0.83995(3) 0.72006(3) 0.16214(2) 0.02414(13) Uani 1 1 d . . . . .
P1 P 0.74759(4) 0.74499(5) 0.12813(2) 0.02245(17) Uani 1 1 d . . . . .
P4 P 0.33281(4) 0.74718(5) 0.37321(2) 0.02335(17) Uani 1 1 d . . . . .
P2 P 0.86570(4) 0.60616(5) 0.15769(2) 0.02694(19) Uani 1 1 d . . . . .
P5 P 0.43082(4) 0.60844(5) 0.34336(2) 0.02854(19) Uani 1 1 d . . . . .
P3 P 0.92079(4) 0.79543(5) 0.15444(2) 0.02910(19) Uani 1 1 d . . . . .
P6 P 0.48878(5) 0.79754(5) 0.34946(3) 0.0330(2) Uani 1 1 d . . . . .
Al1 Al 0.76028(5) 0.74471(5) 0.19698(2) 0.0227(2) Uani 1 1 d . . . . .
Al2 Al 0.29781(5) 0.74520(5) 0.30419(3) 0.0238(2) Uani 1 1 d . . . . .
O1 O 0.75225(12) 0.72653(13) 0.23980(6) 0.0267(5) Uani 1 1 d . . . . .
O3 O 0.25980(12) 0.72617(13) 0.26139(6) 0.0273(5) Uani 1 1 d . . . . .
O4 O 0.36170(12) 0.96078(14) 0.31389(7) 0.0320(6) Uani 1 1 d . . . . .
O2 O 0.81783(13) 0.96123(14) 0.18653(6) 0.0320(6) Uani 1 1 d . . . . .
N2 N 0.73260(14) 0.84413(15) 0.19050(7) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.22797(14) 0.68463(16) 0.31763(7) 0.0249(6) Uani 1 1 d . . . . .
N1 N 0.68006(14) 0.68506(16) 0.18356(7) 0.0248(6) Uani 1 1 d . . . . .
N4 N 0.27262(14) 0.84417(15) 0.31001(7) 0.0246(6) Uani 1 1 d . . . . .
N8 N 0.37853(15) 0.72150(18) 0.18445(8) 0.0329(7) Uani 1 1 d . . . . .
N5 N 0.92453(14) 0.71958(17) 0.31678(8) 0.0307(7) Uani 1 1 d . . . . .
N6 N 0.99791(15) 0.80839(18) 0.31719(8) 0.0337(7) Uani 1 1 d . . . . .
N7 N 0.45191(15) 0.81052(17) 0.18539(8) 0.0326(7) Uani 1 1 d . . . . .
C74 C 0.26773(17) 0.89624(18) 0.28356(9) 0.0247(7) Uani 1 1 d . . . . .
C79 C 0.31378(17) 0.95583(19) 0.28501(9) 0.0268(7) Uani 1 1 d . . . . .
C7 C 0.65755(16) 0.64950(19) 0.15328(8) 0.0249(7) Uani 1 1 d . . . . .
C29 C 0.69686(16) 0.86868(19) 0.15997(9) 0.0255(7) Uani 1 1 d . . . . .
C75 C 0.21847(18) 0.8889(2) 0.25478(9) 0.0292(7) Uani 1 1 d . . . . .
H75 H 0.186899 0.849210 0.253089 0.035 Uiso 1 1 calc R U . . .
C1 C 0.64587(17) 0.67977(18) 0.21107(8) 0.0249(7) Uani 1 1 d . . . . .
C30 C 0.69373(16) 0.82634(18) 0.13035(9) 0.0239(7) Uani 1 1 d . . . . .
C11 C 0.65215(17) 0.6442(2) 0.09305(9) 0.0273(7) Uani 1 1 d . . . . .
H11 H 0.665685 0.663852 0.073558 0.033 Uiso 1 1 calc R U . . .
C53 C 0.18711(17) 0.5871(2) 0.35142(9) 0.0277(7) Uani 1 1 d . . . . .
H53 H 0.161612 0.565048 0.331942 0.033 Uiso 1 1 calc R U . . .
C2 C 0.68756(17) 0.70450(19) 0.24147(9) 0.0265(7) Uani 1 1 d . . . . .
C47 C 0.19370(18) 0.70339(19) 0.25966(9) 0.0276(7) Uani 1 1 d . . . . .
C52 C 0.22710(17) 0.64924(19) 0.34795(9) 0.0257(7) Uani 1 1 d . . . . .
C78 C 0.30988(18) 1.0051(2) 0.25886(10) 0.0312(8) Uani 1 1 d . . . . .
H78 H 0.341514 1.044783 0.260269 0.037 Uiso 1 1 calc R U . . .
C22 C 0.74624(16) 0.89671(18) 0.21687(9) 0.0241(7) Uani 1 1 d . . . . .
C48 C 0.14613(19) 0.70616(19) 0.23024(9) 0.0306(8) Uani 1 1 d . . . . .
H48 H 0.159674 0.723192 0.210274 0.037 Uiso 1 1 calc R U . . .
C86 C 0.27620(17) 0.82772(18) 0.37025(9) 0.0252(7) Uani 1 1 d . . . . .
C85 C 0.25007(16) 0.84877(19) 0.39869(9) 0.0253(7) Uani 1 1 d . . . . .
H85 H 0.257153 0.816757 0.417395 0.030 Uiso 1 1 calc R U . . .
C8 C 0.61427(17) 0.5878(2) 0.14979(9) 0.0277(7) Uani 1 1 d . . . . .
H8 H 0.601965 0.566270 0.169192 0.033 Uiso 1 1 calc R U . . .
C27 C 0.79085(17) 0.95629(19) 0.21525(9) 0.0265(7) Uani 1 1 d . . . . .
C81 C 0.25909(16) 0.86946(19) 0.34032(9) 0.0248(7) Uani 1 1 d . . . . .
C26 C 0.80474(17) 1.0065(2) 0.24140(9) 0.0292(7) Uani 1 1 d . . . . .
H26 H 0.834787 1.046585 0.239964 0.035 Uiso 1 1 calc R U . . .
C84 C 0.21427(17) 0.9139(2) 0.40129(9) 0.0284(7) Uani 1 1 d . . . . .
C62 C 0.38447(17) 0.7548(2) 0.41590(9) 0.0271(7) Uani 1 1 d . . . . .
C56 C 0.26312(18) 0.6457(2) 0.40814(9) 0.0279(7) Uani 1 1 d . . . . .
H56 H 0.289996 0.666036 0.427687 0.033 Uiso 1 1 calc R U . . .
C51 C 0.10565(18) 0.6574(2) 0.28901(9) 0.0292(7) Uani 1 1 d . . . . .
H51 H 0.090974 0.641120 0.308818 0.035 Uiso 1 1 calc R U . . .
C31 C 0.64712(16) 0.8471(2) 0.10149(9) 0.0267(7) Uani 1 1 d . . . . .
H31 H 0.641827 0.815403 0.082678 0.032 Uiso 1 1 calc R U . . .
C32 C 0.60833(18) 0.9114(2) 0.09898(9) 0.0291(7) Uani 1 1 d . . . . .
C46 C 0.17463(17) 0.67850(18) 0.29004(9) 0.0257(7) Uani 1 1 d . . . . .
C57 C 0.26949(16) 0.67564(19) 0.37757(9) 0.0253(7) Uani 1 1 d . . . . .
C50 C 0.05856(18) 0.6603(2) 0.25914(10) 0.0328(8) Uani 1 1 d . . . . .
H50 H 0.012164 0.645797 0.258941 0.039 Uiso 1 1 calc R U . . .
C5 C 0.55197(18) 0.6629(2) 0.24192(9) 0.0318(8) Uani 1 1 d . . . . .
H5 H 0.505493 0.649130 0.242064 0.038 Uiso 1 1 calc R U . . .
C83 C 0.20255(18) 0.9572(2) 0.37247(9) 0.0305(8) Uani 1 1 d . . . . .
H83 H 0.179817 1.002906 0.373130 0.037 Uiso 1 1 calc R U . . .
C55 C 0.21937(18) 0.5874(2) 0.41181(9) 0.0297(7) Uani 1 1 d . . . . .
C16 C 0.76996(17) 0.7503(2) 0.08578(9) 0.0267(7) Uani 1 1 d . . . . .
C23 C 0.71695(18) 0.8898(2) 0.24541(9) 0.0294(7) Uani 1 1 d . . . . .
H23 H 0.686393 0.850147 0.246992 0.035 Uiso 1 1 calc R U . . .
C54 C 0.18351(18) 0.5566(2) 0.38243(9) 0.0318(8) Uani 1 1 d . . . . .
H54 H 0.156204 0.514086 0.383623 0.038 Uiso 1 1 calc R U . . .
C93 C 1.02776(18) 0.7580(2) 0.34075(10) 0.0331(8) Uani 1 1 d . . . . .
C9 C 0.58899(18) 0.5574(2) 0.11880(9) 0.0314(8) Uani 1 1 d . . . . .
H9 H 0.559700 0.515791 0.117582 0.038 Uiso 1 1 calc R U . . .
C10 C 0.60534(18) 0.5862(2) 0.08935(9) 0.0311(8) Uani 1 1 d . . . . .
C82 C 0.22292(18) 0.9357(2) 0.34308(9) 0.0289(7) Uani 1 1 d . . . . .
H82 H 0.212289 0.966420 0.324024 0.035 Uiso 1 1 calc R U . . .
C21 C 0.79569(17) 0.6875(2) 0.07239(9) 0.0292(7) Uani 1 1 d . . . . .
H21 H 0.795541 0.642226 0.083889 0.035 Uiso 1 1 calc R U . . .
C25 C 0.77443(19) 0.9976(2) 0.26962(10) 0.0330(8) Uani 1 1 d . . . . .
H25 H 0.783627 1.031826 0.287424 0.040 Uiso 1 1 calc R U . . .
C33 C 0.61638(18) 0.9544(2) 0.12771(9) 0.0310(8) Uani 1 1 d . . . . .
H33 H 0.592167 0.999552 0.126995 0.037 Uiso 1 1 calc R U . . .
C17 C 0.77182(18) 0.8161(2) 0.06828(9) 0.0310(8) Uani 1 1 d . . . . .
H17 H 0.754552 0.859734 0.076541 0.037 Uiso 1 1 calc R U . . .
C34 C 0.65806(18) 0.9341(2) 0.15708(9) 0.0295(7) Uani 1 1 d . . . . .
H34 H 0.660801 0.965092 0.176023 0.035 Uiso 1 1 calc R U . . .
C92 C 0.98252(18) 0.7026(2) 0.34078(9) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.68001(16) 0.67462(19) 0.12371(9) 0.0252(7) Uani 1 1 d . . . . .
C4 C 0.59265(19) 0.6860(2) 0.27105(9) 0.0318(8) Uani 1 1 d . . . . .
H4 H 0.574667 0.687151 0.291263 0.038 Uiso 1 1 calc R U . . .
C77 C 0.2594(2) 0.9965(2) 0.23044(10) 0.0350(8) Uani 1 1 d . . . . .
H77 H 0.256285 1.030628 0.212611 0.042 Uiso 1 1 calc R U . . .
C6 C 0.57795(18) 0.6594(2) 0.21223(9) 0.0286(7) Uani 1 1 d . . . . .
H6 H 0.549014 0.642911 0.192453 0.034 Uiso 1 1 calc R U . . .
C105 C 0.41899(19) 0.7061(2) 0.16030(10) 0.0326(8) Uani 1 1 d . . . . .
C76 C 0.2141(2) 0.9385(2) 0.22821(10) 0.0340(8) Uani 1 1 d . . . . .
H76 H 0.180050 0.932153 0.208773 0.041 Uiso 1 1 calc R U . . .
C63 C 0.39545(18) 0.8201(2) 0.43408(9) 0.0311(8) Uani 1 1 d . . . . .
H63 H 0.370655 0.862865 0.425923 0.037 Uiso 1 1 calc R U . . .
C3 C 0.66075(19) 0.70799(19) 0.27077(9) 0.0299(7) Uani 1 1 d . . . . .
H3 H 0.688601 0.725288 0.290705 0.036 Uiso 1 1 calc R U . . .
C24 C 0.73110(19) 0.9392(2) 0.27176(9) 0.0328(8) Uani 1 1 d . . . . .
H24 H 0.710967 0.932683 0.291153 0.039 Uiso 1 1 calc R U . . .
C67 C 0.42225(18) 0.6930(2) 0.42882(10) 0.0316(8) Uani 1 1 d . . . . .
H67 H 0.415743 0.648063 0.416937 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9067(2) 0.5609(2) 0.19633(10) 0.0350(8) Uani 1 1 d . . . . .
H41A H 0.948780 0.587383 0.205919 0.053 Uiso 1 1 calc R U . . .
H41B H 0.918447 0.510357 0.191388 0.053 Uiso 1 1 calc R U . . .
H41C H 0.874796 0.560618 0.212324 0.053 Uiso 1 1 calc R U . . .
C49 C 0.07779(18) 0.6837(2) 0.23002(9) 0.0315(8) Uani 1 1 d . . . . .
H49 H 0.045122 0.684666 0.209856 0.038 Uiso 1 1 calc R U . . .
C91 C 0.93525(19) 0.7835(2) 0.30265(10) 0.0330(8) Uani 1 1 d . . . . .
C104 C 0.46473(18) 0.7619(2) 0.16107(10) 0.0325(8) Uani 1 1 d . . . . .
C68 C 0.3732(2) 0.5392(2) 0.35648(10) 0.0356(8) Uani 1 1 d . . . . .
H68A H 0.364854 0.550959 0.378944 0.053 Uiso 1 1 calc R U . . .
H68B H 0.394842 0.490859 0.356656 0.053 Uiso 1 1 calc R U . . .
H68C H 0.329349 0.539014 0.340824 0.053 Uiso 1 1 calc R U . . .
C103 C 0.39960(18) 0.7851(2) 0.19928(10) 0.0332(8) Uani 1 1 d . . . . .
C28 C 0.8624(2) 1.0222(2) 0.18391(11) 0.0400(9) Uani 1 1 d . . . . .
H28A H 0.878395 1.020223 0.162404 0.060 Uiso 1 1 calc R U . . .
H28B H 0.902233 1.020144 0.202095 0.060 Uiso 1 1 calc R U . . .
H28C H 0.837164 1.067982 0.185425 0.060 Uiso 1 1 calc R U . . .
C95 C 0.86104(18) 0.6753(2) 0.30585(10) 0.0355(8) Uani 1 1 d . . . . .
H95 H 0.827598 0.708249 0.291571 0.043 Uiso 1 1 calc R U . . .
C80 C 0.4085(2) 1.0210(2) 0.31641(11) 0.0404(9) Uani 1 1 d . . . . .
H80A H 0.436533 1.017355 0.298782 0.061 Uiso 1 1 calc R U . . .
H80B H 0.438697 1.020106 0.338287 0.061 Uiso 1 1 calc R U . . .
H80C H 0.382473 1.067029 0.313886 0.061 Uiso 1 1 calc R U . . .
C43 C 0.96380(19) 0.8410(2) 0.19246(10) 0.0372(9) Uani 1 1 d . . . . .
H43A H 0.930091 0.870080 0.201929 0.056 Uiso 1 1 calc R U . . .
H43B H 1.000160 0.873182 0.187091 0.056 Uiso 1 1 calc R U . . .
H43C H 0.984213 0.804098 0.208736 0.056 Uiso 1 1 calc R U . . .
C35 C 0.56058(18) 0.9317(2) 0.06621(9) 0.0333(8) Uani 1 1 d . . . . .
C39 C 0.79945(19) 0.5366(2) 0.14342(10) 0.0339(8) Uani 1 1 d . . . . .
H39A H 0.765311 0.536308 0.158303 0.051 Uiso 1 1 calc R U . . .
H39B H 0.821213 0.488260 0.143714 0.051 Uiso 1 1 calc R U . . .
H39C H 0.776570 0.548126 0.120629 0.051 Uiso 1 1 calc R U . . .
C112 C 0.3226(2) 0.6765(2) 0.19475(11) 0.0389(9) Uani 1 1 d . . . . .
H112 H 0.300796 0.707650 0.210279 0.047 Uiso 1 1 calc R U . . .
C66 C 0.4688(2) 0.6961(2) 0.45848(11) 0.0400(9) Uani 1 1 d . . . . .
H66 H 0.494221 0.653643 0.466558 0.048 Uiso 1 1 calc R U . . .
C58 C 0.2109(2) 0.5626(2) 0.44696(10) 0.0390(9) Uani 1 1 d . . . . .
C40 C 0.92819(19) 0.5821(2) 0.13061(10) 0.0358(8) Uani 1 1 d . . . . .
H40A H 0.911795 0.600681 0.108009 0.054 Uiso 1 1 calc R U . . .
H40B H 0.933034 0.528776 0.129894 0.054 Uiso 1 1 calc R U . . .
H40C H 0.973010 0.604173 0.139532 0.054 Uiso 1 1 calc R U . . .
C87 C 0.1913(2) 0.9347(2) 0.43424(10) 0.0351(8) Uani 1 1 d . . . . .
C64 C 0.4422(2) 0.8231(2) 0.46396(10) 0.0403(9) Uani 1 1 d . . . . .
H64 H 0.449383 0.868014 0.475843 0.048 Uiso 1 1 calc R U . . .
C42 C 0.9970(2) 0.7663(2) 0.13699(12) 0.0423(10) Uani 1 1 d . . . . .
H42A H 1.022018 0.728390 0.151290 0.063 Uiso 1 1 calc R U . . .
H42B H 1.027379 0.808466 0.135955 0.063 Uiso 1 1 calc R U . . .
H42C H 0.982084 0.746655 0.114466 0.063 Uiso 1 1 calc R U . . .
C99 C 1.0983(2) 0.7672(3) 0.36096(12) 0.0469(11) Uani 1 1 d . . . . .
H99A H 1.108226 0.726282 0.376669 0.070 Uiso 1 1 calc R U . . .
H99B H 1.100489 0.813338 0.373386 0.070 Uiso 1 1 calc R U . . .
H99C H 1.132416 0.767926 0.346061 0.070 Uiso 1 1 calc R U . . .
C59 C 0.2818(2) 0.5427(2) 0.46736(10) 0.0419(10) Uani 1 1 d . . . . .
H59A H 0.312874 0.584810 0.468072 0.063 Uiso 1 1 calc R U . . .
H59B H 0.301118 0.501104 0.456857 0.063 Uiso 1 1 calc R U . . .
H59C H 0.276580 0.529458 0.490138 0.063 Uiso 1 1 calc R U . . .
C69 C 0.5118(2) 0.5820(2) 0.37047(11) 0.0392(9) Uani 1 1 d . . . . .
H69A H 0.550723 0.605431 0.362500 0.059 Uiso 1 1 calc R U . . .
H69B H 0.517201 0.528687 0.369949 0.059 Uiso 1 1 calc R U . . .
H69C H 0.510807 0.597817 0.393406 0.059 Uiso 1 1 calc R U . . .
C111 C 0.4123(2) 0.6394(2) 0.13871(11) 0.0408(9) Uani 1 1 d . . . . .
H11A H 0.370054 0.642769 0.122025 0.061 Uiso 1 1 calc R U . . .
H11B H 0.410342 0.595820 0.152545 0.061 Uiso 1 1 calc R U . . .
H11C H 0.452283 0.636000 0.127392 0.061 Uiso 1 1 calc R U . . .
C98 C 0.9902(2) 0.6340(2) 0.36105(11) 0.0405(9) Uani 1 1 d . . . . .
H98A H 1.038229 0.629076 0.372351 0.061 Uiso 1 1 calc R U . . .
H98B H 0.977696 0.591788 0.346371 0.061 Uiso 1 1 calc R U . . .
H98C H 0.959898 0.636141 0.377733 0.061 Uiso 1 1 calc R U . . .
C97 C 0.8264(2) 0.6519(3) 0.33486(11) 0.0434(10) Uani 1 1 d . . . . .
H97A H 0.780550 0.632003 0.326165 0.065 Uiso 1 1 calc R U . . .
H97B H 0.821816 0.694445 0.349027 0.065 Uiso 1 1 calc R U . . .
H97C H 0.854454 0.614379 0.348046 0.065 Uiso 1 1 calc R U . . .
C70 C 0.4440(2) 0.5651(2) 0.30426(10) 0.0368(9) Uani 1 1 d . . . . .
H70A H 0.400596 0.565374 0.288270 0.055 Uiso 1 1 calc R U . . .
H70B H 0.459378 0.514408 0.308712 0.055 Uiso 1 1 calc R U . . .
H70C H 0.479171 0.592221 0.294931 0.055 Uiso 1 1 calc R U . . .
C107 C 0.4916(2) 0.8796(2) 0.19325(12) 0.0461(11) Uani 1 1 d . . . . .
H107 H 0.527396 0.877169 0.178585 0.055 Uiso 1 1 calc R U . . .
C65 C 0.4785(2) 0.7612(3) 0.47657(11) 0.0429(10) Uani 1 1 d . . . . .
H65 H 0.509593 0.763155 0.497243 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8228(2) 0.7558(3) 0.02583(10) 0.0414(10) Uani 1 1 d . . . . .
H19 H 0.840159 0.757578 0.005473 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8213(2) 0.6899(2) 0.04278(10) 0.0375(9) Uani 1 1 d . . . . .
H20 H 0.837917 0.646470 0.034053 0.045 Uiso 1 1 calc R U . . .
C96 C 0.8748(2) 0.6127(3) 0.28375(13) 0.0516(12) Uani 1 1 d . . . . .
H96A H 0.907493 0.578502 0.296639 0.077 Uiso 1 1 calc R U . . .
H96B H 0.894344 0.631692 0.264886 0.077 Uiso 1 1 calc R U . . .
H96C H 0.831489 0.587060 0.275358 0.077 Uiso 1 1 calc R U . . .
C110 C 0.5213(2) 0.7725(3) 0.14139(12) 0.0440(10) Uani 1 1 d . . . . .
H11D H 0.565845 0.772727 0.156540 0.066 Uiso 1 1 calc R U . . .
H11E H 0.514785 0.819320 0.129461 0.066 Uiso 1 1 calc R U . . .
H11F H 0.520378 0.732502 0.125267 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7990(2) 0.8180(2) 0.03873(10) 0.0396(9) Uani 1 1 d . . . . .
H18 H 0.800899 0.863258 0.027405 0.048 Uiso 1 1 calc R U . . .
C45 C 0.8973(2) 0.8754(2) 0.12805(11) 0.0385(9) Uani 1 1 d . . . . .
H45A H 0.884802 0.859822 0.104708 0.058 Uiso 1 1 calc R U . . .
H45B H 0.936539 0.909108 0.130302 0.058 Uiso 1 1 calc R U . . .
H45C H 0.857912 0.900142 0.134943 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5740(2) 0.5590(2) 0.05436(10) 0.0383(9) Uani 1 1 d . . . . .
C89 C 0.1348(2) 0.8826(2) 0.44100(11) 0.0435(10) Uani 1 1 d . . . . .
H89A H 0.121003 0.895348 0.462299 0.065 Uiso 1 1 calc R U . . .
H89B H 0.152193 0.832178 0.442064 0.065 Uiso 1 1 calc R U . . .
H89C H 0.094838 0.886631 0.422969 0.065 Uiso 1 1 calc R U . . .
C72 C 0.5078(2) 0.8442(2) 0.31210(11) 0.0422(10) Uani 1 1 d . . . . .
H72A H 0.517370 0.807679 0.295851 0.063 Uiso 1 1 calc R U . . .
H72B H 0.548120 0.875901 0.318330 0.063 Uiso 1 1 calc R U . . .
H72C H 0.467974 0.873878 0.302190 0.063 Uiso 1 1 calc R U . . .
C90 C 0.1644(3) 1.0132(2) 0.43321(11) 0.0465(10) Uani 1 1 d . . . . .
H90A H 0.124123 1.017750 0.415412 0.070 Uiso 1 1 calc R U . . .
H90B H 0.200636 1.046758 0.428826 0.070 Uiso 1 1 calc R U . . .
H90C H 0.151294 1.025362 0.454711 0.070 Uiso 1 1 calc R U . . .
C113 C 0.2660(2) 0.6580(2) 0.16563(12) 0.0436(10) Uani 1 1 d . . . . .
H11G H 0.282890 0.621091 0.151523 0.065 Uiso 1 1 calc R U . . .
H11H H 0.252718 0.702295 0.152463 0.065 Uiso 1 1 calc R U . . .
H11I H 0.225931 0.638697 0.174078 0.065 Uiso 1 1 calc R U . . .
C108 C 0.4507(2) 0.9457(2) 0.18094(14) 0.0546(12) Uani 1 1 d . . . . .
H10A H 0.412952 0.951931 0.193558 0.082 Uiso 1 1 calc R U . . .
H10B H 0.431549 0.939727 0.157179 0.082 Uiso 1 1 calc R U . . .
H10C H 0.480532 0.988999 0.183983 0.082 Uiso 1 1 calc R U . . .
C94 C 0.8869(2) 0.8211(2) 0.27602(11) 0.0402(9) Uani 1 1 d . . . . .
H94A H 0.887942 0.797060 0.254562 0.060 Uiso 1 1 calc R U . . .
H94B H 0.900654 0.872455 0.274761 0.060 Uiso 1 1 calc R U . . .
H94C H 0.840089 0.818637 0.281088 0.060 Uiso 1 1 calc R U . . .
C100 C 1.0339(2) 0.8769(2) 0.31017(13) 0.0490(11) Uani 1 1 d . . . . .
H100 H 1.079714 0.872988 0.325171 0.059 Uiso 1 1 calc R U . . .
O6 O 0.1623(3) 0.6306(4) 0.08078(14) 0.1085(18) Uani 1 1 d . . . . .
C36 C 0.5353(3) 1.0110(3) 0.06678(12) 0.0540(12) Uani 1 1 d . . . . .
H36A H 0.506522 1.022828 0.045258 0.081 Uiso 1 1 calc R U . . .
H36B H 0.575067 1.044114 0.070780 0.081 Uiso 1 1 calc R U . . .
H36C H 0.508171 1.016796 0.084652 0.081 Uiso 1 1 calc R U . . .
O5 O 0.3149(3) 0.8517(3) 0.13314(15) 0.120(2) Uani 1 1 d . . . . .
O7 O 0.5205(3) 0.5156(3) 0.45440(14) 0.0992(15) Uani 1 1 d . . . . .
C114 C 0.3516(2) 0.6106(3) 0.21452(13) 0.0577(14) Uani 1 1 d . . . . .
H11J H 0.314172 0.583504 0.222043 0.087 Uiso 1 1 calc R U . . .
H11K H 0.385040 0.626450 0.233961 0.087 Uiso 1 1 calc R U . . .
H11L H 0.374624 0.578773 0.200435 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4978(2) 0.8807(3) 0.06051(12) 0.0485(11) Uani 1 1 d . . . . .
H37A H 0.472187 0.885953 0.079009 0.073 Uiso 1 1 calc R U . . .
H37B H 0.513192 0.829874 0.059398 0.073 Uiso 1 1 calc R U . . .
H37C H 0.467716 0.893659 0.039487 0.073 Uiso 1 1 calc R U . . .
C106 C 0.3703(2) 0.8209(2) 0.22645(11) 0.0431(10) Uani 1 1 d . . . . .
H10D H 0.320060 0.814792 0.222309 0.065 Uiso 1 1 calc R U . . .
H10E H 0.381546 0.873254 0.227071 0.065 Uiso 1 1 calc R U . . .
H10F H 0.389857 0.798448 0.247889 0.065 Uiso 1 1 calc R U . . .
C71 C 0.4839(3) 0.8765(2) 0.37638(12) 0.0498(11) Uani 1 1 d . . . . .
H71A H 0.439349 0.900927 0.369734 0.075 Uiso 1 1 calc R U . . .
H71B H 0.521220 0.910722 0.374250 0.075 Uiso 1 1 calc R U . . .
H71C H 0.488602 0.860150 0.399624 0.075 Uiso 1 1 calc R U . . .
C88 C 0.2530(2) 0.9299(3) 0.46310(10) 0.0472(11) Uani 1 1 d . . . . .
H88A H 0.237955 0.942654 0.484112 0.071 Uiso 1 1 calc R U . . .
H88B H 0.289031 0.963982 0.459030 0.071 Uiso 1 1 calc R U . . .
H88C H 0.271296 0.879833 0.464560 0.071 Uiso 1 1 calc R U . . .
C44 C 0.5269(3) 0.4932(3) 0.05558(12) 0.0601(14) Uani 1 1 d . . . . .
H44A H 0.553434 0.452774 0.067339 0.090 Uiso 1 1 calc R U . . .
H44B H 0.507451 0.477889 0.032780 0.090 Uiso 1 1 calc R U . . .
H44C H 0.489380 0.506685 0.067412 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6318(2) 0.5348(3) 0.03603(11) 0.0494(11) Uani 1 1 d . . . . .
H14A H 0.663031 0.576022 0.034624 0.074 Uiso 1 1 calc R U . . .
H14B H 0.611878 0.518371 0.013458 0.074 Uiso 1 1 calc R U . . .
H14C H 0.657612 0.494401 0.048264 0.074 Uiso 1 1 calc R U . . .
C60 C 0.1790(2) 0.6259(3) 0.46390(11) 0.0529(12) Uani 1 1 d . . . . .
H60A H 0.172725 0.610759 0.486292 0.079 Uiso 1 1 calc R U . . .
H60B H 0.134232 0.638841 0.450591 0.079 Uiso 1 1 calc R U . . .
H60C H 0.209772 0.668439 0.465631 0.079 Uiso 1 1 calc R U . . .
C61 C 0.1640(3) 0.4957(3) 0.44607(12) 0.0574(13) Uani 1 1 d . . . . .
H61A H 0.183895 0.454812 0.435319 0.086 Uiso 1 1 calc R U . . .
H61B H 0.118297 0.507391 0.433402 0.086 Uiso 1 1 calc R U . . .
H61C H 0.159865 0.481876 0.468924 0.086 Uiso 1 1 calc R U . . .
C109 C 0.5327(3) 0.8816(3) 0.22729(15) 0.0674(16) Uani 1 1 d . . . . .
H10G H 0.569235 0.918407 0.228287 0.101 Uiso 1 1 calc R U . . .
H10H H 0.553503 0.833386 0.232864 0.101 Uiso 1 1 calc R U . . .
H10I H 0.502745 0.894216 0.243308 0.101 Uiso 1 1 calc R U . . .
C101 C 1.0025(3) 0.9431(2) 0.32271(15) 0.0571(13) Uani 1 1 d . . . . .
H10J H 1.029986 0.986302 0.319271 0.086 Uiso 1 1 calc R U . . .
H10K H 1.001589 0.937391 0.346591 0.086 Uiso 1 1 calc R U . . .
H10L H 0.955346 0.949278 0.310526 0.086 Uiso 1 1 calc R U . . .
C38 C 0.5995(2) 0.9239(3) 0.03679(11) 0.0537(12) Uani 1 1 d . . . . .
H38A H 0.569782 0.940279 0.016208 0.081 Uiso 1 1 calc R U . . .
H38B H 0.612107 0.872510 0.034461 0.081 Uiso 1 1 calc R U . . .
H38C H 0.641291 0.954007 0.040912 0.081 Uiso 1 1 calc R U . . .
C102 C 1.0515(3) 0.8791(3) 0.27685(15) 0.0688(17) Uani 1 1 d . . . . .
H10M H 1.009936 0.889358 0.260417 0.103 Uiso 1 1 calc R U . . .
H10N H 1.070742 0.831750 0.271806 0.103 Uiso 1 1 calc R U . . .
H10O H 1.085676 0.917711 0.275905 0.103 Uiso 1 1 calc R U . . .
O8 O 0.7334(4) 0.5257(3) 0.44811(17) 0.125(2) Uani 1 1 d . . . . .
C115 C 0.3015(3) 0.8135(3) 0.10295(15) 0.0693(15) Uani 1 1 d . . . . .
H11O H 0.308716 0.760381 0.106959 0.083 Uiso 1 1 calc R U . . .
H11P H 0.332871 0.830262 0.087933 0.083 Uiso 1 1 calc R U . . .
C73 C 0.5759(2) 0.7663(3) 0.36760(15) 0.0575(13) Uani 1 1 d . . . . .
H73A H 0.576452 0.749561 0.390536 0.086 Uiso 1 1 calc R U . . .
H73B H 0.608556 0.806916 0.367729 0.086 Uiso 1 1 calc R U . . .
H73C H 0.589301 0.725903 0.354225 0.086 Uiso 1 1 calc R U . . .
C118 C 0.2532(4) 0.8751(4) 0.14222(16) 0.083(2) Uani 1 1 d . . . . .
H11Q H 0.259092 0.923726 0.153153 0.099 Uiso 1 1 calc R U . . .
H11R H 0.237407 0.839834 0.157761 0.099 Uiso 1 1 calc R U . . .
C116 C 0.2283(3) 0.8281(4) 0.08745(17) 0.0769(17) Uani 1 1 d . . . . .
H11S H 0.225585 0.850117 0.065008 0.092 Uiso 1 1 calc R U . . .
H11T H 0.201037 0.782248 0.085339 0.092 Uiso 1 1 calc R U . . .
C121 C 0.0757(3) 0.5438(4) 0.07483(18) 0.0810(19) Uani 1 1 d . . . . .
H12A H 0.040907 0.524103 0.087396 0.097 Uiso 1 1 calc R U . . .
H12B H 0.089698 0.504648 0.060555 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5331(3) 0.6210(3) 0.03526(14) 0.0746(18) Uani 1 1 d . . . . .
H15A H 0.495675 0.635736 0.046895 0.112 Uiso 1 1 calc R U . . .
H15B H 0.513621 0.604394 0.012668 0.112 Uiso 1 1 calc R U . . .
H15C H 0.563651 0.662873 0.033929 0.112 Uiso 1 1 calc R U . . .
C117 C 0.2027(4) 0.8793(5) 0.11017(17) 0.100(3) Uani 1 1 d . . . . .
H11U H 0.156000 0.864877 0.113718 0.120 Uiso 1 1 calc R U . . .
H11V H 0.200500 0.929646 0.101024 0.120 Uiso 1 1 calc R U . . .
C122 C 0.1354(3) 0.5742(5) 0.09742(18) 0.099(3) Uani 1 1 d . . . . .
H12C H 0.121022 0.592971 0.117994 0.119 Uiso 1 1 calc R U . . .
H12D H 0.170656 0.535690 0.103781 0.119 Uiso 1 1 calc R U . . .
C119 C 0.1015(4) 0.6680(4) 0.0641(2) 0.092(2) Uani 1 1 d . . . . .
H11M H 0.111476 0.694216 0.044141 0.111 Uiso 1 1 calc R U . . .
H11N H 0.085575 0.703986 0.079262 0.111 Uiso 1 1 calc R U . . .
C120 C 0.0482(3) 0.6110(4) 0.0542(2) 0.091(2) Uani 1 1 d . . . . .
H12E H 0.042677 0.600440 0.029961 0.110 Uiso 1 1 calc R U . . .
H12F H 0.003179 0.626675 0.059434 0.110 Uiso 1 1 calc R U . . .
C130 C 0.7242(5) 0.5336(4) 0.4125(2) 0.123(4) Uani 1 1 d . . . . .
H13A H 0.760315 0.505946 0.403553 0.147 Uiso 1 1 calc R U . . .
H13B H 0.678541 0.514542 0.401899 0.147 Uiso 1 1 calc R U . . .
C129 C 0.7291(5) 0.6070(5) 0.4058(2) 0.118(3) Uani 1 1 d . . . . .
H12O H 0.703741 0.619527 0.383331 0.142 Uiso 1 1 calc R U . . .
H12P H 0.777796 0.622575 0.407681 0.142 Uiso 1 1 calc R U . . .
C126 C 0.5628(5) 0.4522(5) 0.4549(2) 0.111(3) Uani 1 1 d . . . . .
H12G H 0.595370 0.448687 0.476338 0.134 Uiso 1 1 calc R U . . .
H12H H 0.589457 0.453697 0.436410 0.134 Uiso 1 1 calc R U . . .
C123 C 0.4515(3) 0.4897(5) 0.4519(3) 0.112(3) Uani 1 1 d . . . . .
H12I H 0.427101 0.518425 0.466886 0.134 Uiso 1 1 calc R U . . .
H12J H 0.426592 0.495675 0.428719 0.134 Uiso 1 1 calc R U . . .
C127 C 0.7117(6) 0.5952(4) 0.4594(3) 0.121(3) Uani 1 1 d D . . . .
H12Q H 0.671532 0.587643 0.470671 0.145 Uiso 1 1 calc R U . . .
H12R H 0.749539 0.616296 0.475945 0.145 Uiso 1 1 calc R U . . .
C125 C 0.5156(6) 0.3913(6) 0.4510(3) 0.145(4) Uani 1 1 d . . . . .
H12K H 0.506247 0.375165 0.427364 0.174 Uiso 1 1 calc R U . . .
H12L H 0.535666 0.349614 0.464952 0.174 Uiso 1 1 calc R U . . .
C128 C 0.6944(6) 0.6427(5) 0.4340(2) 0.134(4) Uani 1 1 d D . . . .
H12S H 0.713337 0.692122 0.439929 0.161 Uiso 1 1 calc R U . . .
H12T H 0.643780 0.646099 0.427059 0.161 Uiso 1 1 calc R U . . .
C124 C 0.4531(5) 0.4148(5) 0.4610(3) 0.132(4) Uani 1 1 d . . . . .
H12M H 0.412678 0.388043 0.448904 0.158 Uiso 1 1 calc R U . . .
H12N H 0.455150 0.408681 0.485384 0.158 Uiso 1 1 calc R U . . .
H H 0.3862(17) 0.7284(18) 0.3073(8) 0.014(8) Uiso 1 1 d . . . . .
HA H 0.8511(15) 0.7227(17) 0.1917(7) 0.005(7) 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'
Al Al 0.2130 0.2455 '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'
Ni Ni -3.0029 0.5091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 2 -12 0.0803
2 -10 13 0.0973
-10 -5 15 0.0840
-2 10 -12 0.0281
-5 5 23 0.0302
2 -6 -23 0.0527
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
P4 Ni2 P5 110.45(4) . . ?
P4 Ni2 P6 109.03(4) . . ?
P4 Ni2 Al2 76.54(4) . . ?
P4 Ni2 H 124.0(14) . . ?
P5 Ni2 P6 114.11(4) . . ?
P5 Ni2 Al2 113.65(4) . . ?
P5 Ni2 H 98.9(15) . . ?
P6 Ni2 Al2 125.51(4) . . ?
P6 Ni2 H 100.0(14) . . ?
Al2 Ni2 H 47.8(14) . . ?
P1 Ni1 P2 109.75(4) . . ?
P1 Ni1 P3 109.59(4) . . ?
P1 Ni1 Al1 76.42(4) . . ?
P1 Ni1 HA 129.4(14) . . ?
P2 Ni1 P3 114.27(4) . . ?
P2 Ni1 Al1 115.46(4) . . ?
P2 Ni1 HA 96.9(15) . . ?
P3 Ni1 Al1 123.60(4) . . ?
P3 Ni1 HA 96.3(14) . . ?
Al1 Ni1 HA 53.2(14) . . ?
Ni1 P1 Al1 55.06(3) . . ?
C30 P1 Ni1 125.11(11) . . ?
C30 P1 Al1 84.43(11) . . ?
C30 P1 C16 103.65(16) . . ?
C16 P1 Ni1 107.45(11) . . ?
C16 P1 Al1 161.13(11) . . ?
C12 P1 Ni1 115.82(11) . . ?
C12 P1 Al1 91.93(11) . . ?
C12 P1 C30 98.97(15) . . ?
C12 P1 C16 103.38(16) . . ?
Ni2 P4 Al2 55.06(3) . . ?
C86 P4 Ni2 125.05(12) . . ?
C86 P4 Al2 84.44(11) . . ?
C86 P4 C62 103.22(16) . . ?
C62 P4 Ni2 107.60(11) . . ?
C62 P4 Al2 161.14(11) . . ?
C57 P4 Ni2 115.71(11) . . ?
C57 P4 Al2 92.03(12) . . ?
C57 P4 C86 99.30(15) . . ?
C57 P4 C62 103.49(16) . . ?
C41 P2 Ni1 115.99(13) . . ?
C41 P2 C39 98.09(18) . . ?
C41 P2 C40 99.47(18) . . ?
C39 P2 Ni1 121.89(13) . . ?
C39 P2 C40 99.07(18) . . ?
C40 P2 Ni1 118.13(13) . . ?
C68 P5 Ni2 121.06(13) . . ?
C68 P5 C69 99.22(19) . . ?
C69 P5 Ni2 118.83(14) . . ?
C70 P5 Ni2 115.82(14) . . ?
C70 P5 C68 98.18(19) . . ?
C70 P5 C69 99.60(19) . . ?
C43 P3 Ni1 114.22(14) . . ?
C43 P3 C42 99.7(2) . . ?
C42 P3 Ni1 122.63(14) . . ?
C45 P3 Ni1 118.43(13) . . ?
C45 P3 C43 99.56(19) . . ?
C45 P3 C42 98.3(2) . . ?
C72 P6 Ni2 114.31(15) . . ?
C72 P6 C73 99.5(2) . . ?
C71 P6 Ni2 118.94(15) . . ?
C71 P6 C72 99.8(2) . . ?
C71 P6 C73 98.5(2) . . ?
C73 P6 Ni2 121.88(16) . . ?
Ni1 Al1 P1 48.52(3) . . ?
Ni1 Al1 HA 30.3(9) . . ?
P1 Al1 HA 78.8(9) . . ?
O1 Al1 Ni1 136.96(9) . . ?
O1 Al1 P1 165.46(9) . . ?
O1 Al1 N2 103.78(12) . . ?
O1 Al1 N1 87.92(12) . . ?
O1 Al1 HA 108.4(9) . . ?
N2 Al1 Ni1 107.87(9) . . ?
N2 Al1 P1 83.38(9) . . ?
N2 Al1 N1 107.52(12) . . ?
N2 Al1 HA 116.3(9) . . ?
N1 Al1 Ni1 108.97(9) . . ?
N1 Al1 P1 77.79(9) . . ?
N1 Al1 HA 126.7(9) . . ?
Ni2 Al2 P4 48.41(3) . . ?
Ni2 Al2 H 33.8(11) . . ?
P4 Al2 H 82.0(11) . . ?
O3 Al2 Ni2 137.55(9) . . ?
O3 Al2 P4 165.35(9) . . ?
O3 Al2 N3 88.08(12) . . ?
O3 Al2 N4 103.30(12) . . ?
O3 Al2 H 106.0(11) . . ?
N3 Al2 Ni2 108.57(10) . . ?
N3 Al2 P4 77.45(9) . . ?
N3 Al2 H 129.2(11) . . ?
N4 Al2 Ni2 108.03(10) . . ?
N4 Al2 P4 83.43(9) . . ?
N4 Al2 N3 107.30(12) . . ?
N4 Al2 H 115.8(11) . . ?
C2 O1 Al1 110.2(2) . . ?
C47 O3 Al2 110.0(2) . . ?
C79 O4 C80 116.8(3) . . ?
C27 O2 C28 116.7(3) . . ?
C29 N2 Al1 121.3(2) . . ?
C29 N2 C22 116.9(3) . . ?
C22 N2 Al1 121.7(2) . . ?
C52 N3 Al2 129.8(2) . . ?
C52 N3 C46 123.2(3) . . ?
C46 N3 Al2 107.0(2) . . ?
C7 N1 Al1 129.4(2) . . ?
C7 N1 C1 123.2(3) . . ?
C1 N1 Al1 107.3(2) . . ?
C74 N4 Al2 121.7(2) . . ?
C81 N4 Al2 121.5(2) . . ?
C81 N4 C74 116.8(3) . . ?
C105 N8 C112 128.8(3) . . ?
C103 N8 C105 108.7(3) . . ?
C103 N8 C112 122.4(3) . . ?
C92 N5 C95 128.8(3) . . ?
C91 N5 C92 108.8(3) . . ?
C91 N5 C95 122.3(3) . . ?
C93 N6 C100 122.2(3) . . ?
C91 N6 C93 109.0(3) . . ?
C91 N6 C100 128.8(4) . . ?
C104 N7 C107 122.8(3) . . ?
C103 N7 C104 109.1(3) . . ?
C103 N7 C107 128.0(4) . . ?
C79 C74 N4 121.6(3) . . ?
C75 C74 N4 121.1(3) . . ?
C75 C74 C79 117.3(3) . . ?
O4 C79 C74 115.3(3) . . ?
O4 C79 C78 123.4(3) . . ?
C78 C79 C74 121.3(3) . . ?
N1 C7 C8 123.8(3) . . ?
N1 C7 C12 119.8(3) . . ?
C8 C7 C12 116.4(3) . . ?
N2 C29 C30 121.4(3) . . ?
N2 C29 C34 122.0(3) . . ?
C34 C29 C30 116.5(3) . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.8(3) . . ?
C76 C75 H75 119.1 . . ?
N1 C1 C2 112.5(3) . . ?
C6 C1 N1 129.7(3) . . ?
C6 C1 C2 117.6(3) . . ?
C29 C30 P1 122.7(3) . . ?
C31 C30 P1 118.3(3) . . ?
C31 C30 C29 119.0(3) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C12 C11 C10 123.5(3) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C54 C53 C52 122.2(3) . . ?
O1 C2 C1 117.0(3) . . ?
O1 C2 C3 122.3(3) . . ?
C3 C2 C1 120.6(3) . . ?
O3 C47 C48 122.1(3) . . ?
O3 C47 C46 116.6(3) . . ?
C48 C47 C46 121.3(3) . . ?
N3 C52 C53 123.9(3) . . ?
N3 C52 C57 119.7(3) . . ?
C53 C52 C57 116.4(3) . . ?
C79 C78 H78 120.1 . . ?
C79 C78 C77 119.9(3) . . ?
C77 C78 H78 120.1 . . ?
C27 C22 N2 121.4(3) . . ?
C23 C22 N2 121.0(3) . . ?
C23 C22 C27 117.6(3) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C85 C86 P4 118.2(3) . . ?
C85 C86 C81 119.5(3) . . ?
C81 C86 P4 122.3(3) . . ?
C86 C85 H85 118.0 . . ?
C84 C85 C86 124.1(3) . . ?
C84 C85 H85 118.0 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
O2 C27 C22 115.4(3) . . ?
O2 C27 C26 123.7(3) . . ?
C26 C27 C22 120.9(3) . . ?
N4 C81 C86 121.9(3) . . ?
N4 C81 C82 122.1(3) . . ?
C82 C81 C86 115.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C85 C84 C83 115.4(3) . . ?
C85 C84 C87 120.5(3) . . ?
C83 C84 C87 124.1(3) . . ?
C63 C62 P4 124.5(3) . . ?
C63 C62 C67 117.7(3) . . ?
C67 C62 P4 117.3(3) . . ?
C57 C56 H56 118.2 . . ?
C57 C56 C55 123.5(3) . . ?
C55 C56 H56 118.2 . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C46 120.5(3) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 C30 123.8(3) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 C35 120.8(3) . . ?
C33 C32 C31 115.6(3) . . ?
C33 C32 C35 123.6(3) . . ?
N3 C46 C47 113.2(3) . . ?
N3 C46 C51 129.2(3) . . ?
C51 C46 C47 117.4(3) . . ?
C52 C57 P4 117.8(3) . . ?
C56 C57 P4 122.5(3) . . ?
C56 C57 C52 119.7(3) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.4(3) . . ?
C49 C50 H50 119.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C84 C83 H83 118.9 . . ?
C82 C83 C84 122.2(3) . . ?
C82 C83 H83 118.9 . . ?
C56 C55 C54 116.5(3) . . ?
C56 C55 C58 119.6(3) . . ?
C54 C55 C58 123.9(3) . . ?
C21 C16 P1 118.6(3) . . ?
C17 C16 P1 123.3(3) . . ?
C17 C16 C21 117.5(3) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C53 C54 C55 121.1(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
N6 C93 C99 123.2(4) . . ?
C92 C93 N6 107.4(3) . . ?
C92 C93 C99 129.4(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 116.1(3) . . ?
C11 C10 C13 119.9(3) . . ?
C9 C10 C13 124.0(3) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 C81 122.4(3) . . ?
C83 C82 H82 118.8 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(3) . . ?
C34 C33 H33 118.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C29 C34 H34 118.9 . . ?
C33 C34 C29 122.2(3) . . ?
C33 C34 H34 118.9 . . ?
N5 C92 C98 124.2(3) . . ?
C93 C92 N5 107.0(3) . . ?
C93 C92 C98 128.8(4) . . ?
C7 C12 P1 117.9(3) . . ?
C11 C12 P1 122.3(3) . . ?
C11 C12 C7 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.1(3) . . ?
C76 C77 H77 120.0 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
N8 C105 C111 125.1(3) . . ?
C104 C105 N8 106.9(3) . . ?
C104 C105 C111 128.0(4) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(4) . . ?
C64 C63 H63 119.6 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C62 C67 H67 119.3 . . ?
C66 C67 C62 121.5(4) . . ?
C66 C67 H67 119.3 . . ?
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 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
N5 C91 N6 107.9(3) . . ?
N5 C91 C94 126.2(3) . . ?
N6 C91 C94 125.9(4) . . ?
N7 C104 C110 123.0(4) . . ?
C105 C104 N7 107.2(3) . . ?
C105 C104 C110 129.8(4) . . ?
P5 C68 H68A 109.5 . . ?
P5 C68 H68B 109.5 . . ?
P5 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N8 C103 N7 108.1(3) . . ?
N8 C103 C106 125.9(3) . . ?
N7 C103 C106 126.0(4) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C95 H95 106.2 . . ?
N5 C95 C97 112.7(3) . . ?
N5 C95 C96 111.2(3) . . ?
C97 C95 H95 106.2 . . ?
C96 C95 H95 106.2 . . ?
C96 C95 C97 113.6(4) . . ?
O4 C80 H80A 109.5 . . ?
O4 C80 H80B 109.5 . . ?
O4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
P3 C43 H43A 109.5 . . ?
P3 C43 H43B 109.5 . . ?
P3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C35 C32 111.5(3) . . ?
C36 C35 C37 108.7(3) . . ?
C36 C35 C38 107.8(4) . . ?
C37 C35 C32 109.9(3) . . ?
C37 C35 C38 109.0(4) . . ?
C38 C35 C32 109.9(3) . . ?
P2 C39 H39A 109.5 . . ?
P2 C39 H39B 109.5 . . ?
P2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C112 H112 106.4 . . ?
N8 C112 C113 112.4(3) . . ?
N8 C112 C114 111.1(3) . . ?
C113 C112 H112 106.4 . . ?
C114 C112 H112 106.4 . . ?
C114 C112 C113 113.5(4) . . ?
C67 C66 H66 119.9 . . ?
C67 C66 C65 120.3(4) . . ?
C65 C66 H66 119.9 . . ?
C55 C58 C59 109.6(3) . . ?
C60 C58 C55 108.4(4) . . ?
C60 C58 C59 109.9(4) . . ?
C61 C58 C55 112.1(3) . . ?
C61 C58 C59 108.1(4) . . ?
C61 C58 C60 108.7(4) . . ?
P2 C40 H40A 109.5 . . ?
P2 C40 H40B 109.5 . . ?
P2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C84 C87 C88 109.8(3) . . ?
C89 C87 C84 109.7(3) . . ?
C89 C87 C88 109.3(4) . . ?
C90 C87 C84 111.2(3) . . ?
C90 C87 C89 109.3(3) . . ?
C90 C87 C88 107.4(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(4) . . ?
C65 C64 H64 119.7 . . ?
P3 C42 H42A 109.5 . . ?
P3 C42 H42B 109.5 . . ?
P3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C93 C99 H99A 109.5 . . ?
C93 C99 H99B 109.5 . . ?
C93 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
P5 C69 H69A 109.5 . . ?
P5 C69 H69B 109.5 . . ?
P5 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C105 C111 H11A 109.5 . . ?
C105 C111 H11B 109.5 . . ?
C105 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C92 C98 H98A 109.5 . . ?
C92 C98 H98B 109.5 . . ?
C92 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
P5 C70 H70A 109.5 . . ?
P5 C70 H70B 109.5 . . ?
P5 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C107 H107 103.4 . . ?
C108 C107 N7 112.4(3) . . ?
C108 C107 H107 103.4 . . ?
C109 C107 N7 113.8(4) . . ?
C109 C107 H107 103.4 . . ?
C109 C107 C108 118.1(4) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 C66 119.0(4) . . ?
C64 C65 H65 120.5 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(4) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C104 C110 H11D 109.5 . . ?
C104 C110 H11E 109.5 . . ?
C104 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
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 . . ?
C44 C13 C10 112.0(3) . . ?
C44 C13 C14 107.3(4) . . ?
C14 C13 C10 109.4(3) . . ?
C15 C13 C10 108.9(4) . . ?
C15 C13 C44 109.4(4) . . ?
C15 C13 C14 109.8(4) . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
P6 C72 H72A 109.5 . . ?
P6 C72 H72B 109.5 . . ?
P6 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N6 C100 H100 103.5 . . ?
C101 C100 N6 112.2(3) . . ?
C101 C100 H100 103.5 . . ?
C102 C100 N6 113.6(4) . . ?
C102 C100 H100 103.5 . . ?
C102 C100 C101 118.4(5) . . ?
C122 O6 C119 103.0(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C115 O5 C118 110.2(5) . . ?
C126 O7 C123 106.3(7) . . ?
C112 C114 H11J 109.5 . . ?
C112 C114 H11K 109.5 . . ?
C112 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C103 C106 H10D 109.5 . . ?
C103 C106 H10E 109.5 . . ?
C103 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
P6 C71 H71A 109.5 . . ?
P6 C71 H71B 109.5 . . ?
P6 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C13 C44 H44A 109.5 . . ?
C13 C44 H44B 109.5 . . ?
C13 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C100 C101 H10J 109.5 . . ?
C100 C101 H10K 109.5 . . ?
C100 C101 H10L 109.5 . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C100 C102 H10M 109.5 . . ?
C100 C102 H10N 109.5 . . ?
C100 C102 H10O 109.5 . . ?
H10M C102 H10N 109.5 . . ?
H10M C102 H10O 109.5 . . ?
H10N C102 H10O 109.5 . . ?
C130 O8 C127 104.1(7) . . ?
O5 C115 H11O 110.2 . . ?
O5 C115 H11P 110.2 . . ?
O5 C115 C116 107.6(5) . . ?
H11O C115 H11P 108.5 . . ?
C116 C115 H11O 110.2 . . ?
C116 C115 H11P 110.2 . . ?
P6 C73 H73A 109.5 . . ?
P6 C73 H73B 109.5 . . ?
P6 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O5 C118 H11Q 110.7 . . ?
O5 C118 H11R 110.7 . . ?
O5 C118 C117 105.2(5) . . ?
H11Q C118 H11R 108.8 . . ?
C117 C118 H11Q 110.7 . . ?
C117 C118 H11R 110.7 . . ?
C115 C116 H11S 110.7 . . ?
C115 C116 H11T 110.7 . . ?
H11S C116 H11T 108.8 . . ?
C117 C116 C115 105.1(5) . . ?
C117 C116 H11S 110.7 . . ?
C117 C116 H11T 110.7 . . ?
H12A C121 H12B 109.2 . . ?
C122 C121 H12A 111.4 . . ?
C122 C121 H12B 111.4 . . ?
C122 C121 C120 102.0(6) . . ?
C120 C121 H12A 111.4 . . ?
C120 C121 H12B 111.4 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C118 C117 H11U 110.6 . . ?
C118 C117 H11V 110.6 . . ?
C116 C117 C118 105.5(5) . . ?
C116 C117 H11U 110.6 . . ?
C116 C117 H11V 110.6 . . ?
H11U C117 H11V 108.8 . . ?
O6 C122 C121 107.9(5) . . ?
O6 C122 H12C 110.1 . . ?
O6 C122 H12D 110.1 . . ?
C121 C122 H12C 110.1 . . ?
C121 C122 H12D 110.1 . . ?
H12C C122 H12D 108.4 . . ?
O6 C119 H11M 110.4 . . ?
O6 C119 H11N 110.4 . . ?
O6 C119 C120 106.7(6) . . ?
H11M C119 H11N 108.6 . . ?
C120 C119 H11M 110.4 . . ?
C120 C119 H11N 110.4 . . ?
C121 C120 H12E 110.9 . . ?
C121 C120 H12F 110.9 . . ?
C119 C120 C121 104.3(5) . . ?
C119 C120 H12E 110.9 . . ?
C119 C120 H12F 110.9 . . ?
H12E C120 H12F 108.9 . . ?
O8 C130 H13A 110.3 . . ?
O8 C130 H13B 110.3 . . ?
H13A C130 H13B 108.6 . . ?
C129 C130 O8 107.1(7) . . ?
C129 C130 H13A 110.3 . . ?
C129 C130 H13B 110.3 . . ?
C130 C129 H12O 111.4 . . ?
C130 C129 H12P 111.4 . . ?
C130 C129 C128 102.0(8) . . ?
H12O C129 H12P 109.2 . . ?
C128 C129 H12O 111.4 . . ?
C128 C129 H12P 111.4 . . ?
O7 C126 H12G 110.7 . . ?
O7 C126 H12H 110.7 . . ?
O7 C126 C125 105.2(8) . . ?
H12G C126 H12H 108.8 . . ?
C125 C126 H12G 110.7 . . ?
C125 C126 H12H 110.7 . . ?
O7 C123 H12I 109.9 . . ?
O7 C123 H12J 109.9 . . ?
H12I C123 H12J 108.3 . . ?
C124 C123 O7 108.9(7) . . ?
C124 C123 H12I 109.9 . . ?
C124 C123 H12J 109.9 . . ?
O8 C127 H12Q 109.3 . . ?
O8 C127 H12R 109.3 . . ?
H12Q C127 H12R 107.9 . . ?
C128 C127 O8 111.7(8) . . ?
C128 C127 H12Q 109.3 . . ?
C128 C127 H12R 109.3 . . ?
C126 C125 H12K 110.1 . . ?
C126 C125 H12L 110.1 . . ?
H12K C125 H12L 108.4 . . ?
C124 C125 C126 107.9(9) . . ?
C124 C125 H12K 110.1 . . ?
C124 C125 H12L 110.1 . . ?
C129 C128 H12S 111.4 . . ?
C129 C128 H12T 111.4 . . ?
C127 C128 C129 102.1(8) . . ?
C127 C128 H12S 111.4 . . ?
C127 C128 H12T 111.4 . . ?
H12S C128 H12T 109.2 . . ?
C123 C124 C125 101.3(9) . . ?
C123 C124 H12M 111.5 . . ?
C123 C124 H12N 111.5 . . ?
C125 C124 H12M 111.5 . . ?
C125 C124 H12N 111.5 . . ?
H12M C124 H12N 109.3 . . ?
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
Ni2 P4 2.1311(10) . ?
Ni2 P5 2.1614(11) . ?
Ni2 P6 2.1661(11) . ?
Ni2 Al2 2.3358(11) . ?
Ni2 H 1.31(3) . ?
Ni1 P1 2.1329(10) . ?
Ni1 P2 2.1559(11) . ?
Ni1 P3 2.1677(10) . ?
Ni1 Al1 2.3336(11) . ?
Ni1 HA 1.19(3) . ?
P1 Al1 2.7671(13) . ?
P1 C30 1.837(3) . ?
P1 C16 1.853(3) . ?
P1 C12 1.836(3) . ?
P4 Al2 2.7712(13) . ?
P4 C86 1.837(4) . ?
P4 C62 1.858(4) . ?
P4 C57 1.836(3) . ?
P2 C41 1.834(4) . ?
P2 C39 1.841(4) . ?
P2 C40 1.842(4) . ?
P5 C68 1.838(4) . ?
P5 C69 1.838(4) . ?
P5 C70 1.835(4) . ?
P3 C43 1.828(4) . ?
P3 C42 1.847(4) . ?
P3 C45 1.823(4) . ?
P6 C72 1.836(4) . ?
P6 C71 1.822(5) . ?
P6 C73 1.836(5) . ?
Al1 O1 1.806(3) . ?
Al1 N2 1.901(3) . ?
Al1 N1 1.918(3) . ?
Al1 HA 1.88(3) . ?
Al2 O3 1.804(3) . ?
Al2 N3 1.917(3) . ?
Al2 N4 1.900(3) . ?
Al2 H 1.75(3) . ?
O1 C2 1.349(4) . ?
O3 C47 1.357(4) . ?
O4 C79 1.375(4) . ?
O4 C80 1.428(4) . ?
O2 C27 1.368(4) . ?
O2 C28 1.434(4) . ?
N2 C29 1.390(4) . ?
N2 C22 1.430(4) . ?
N3 C52 1.395(4) . ?
N3 C46 1.401(4) . ?
N1 C7 1.394(4) . ?
N1 C1 1.406(4) . ?
N4 C74 1.426(4) . ?
N4 C81 1.385(4) . ?
N8 C105 1.397(5) . ?
N8 C103 1.340(5) . ?
N8 C112 1.492(5) . ?
N5 C92 1.401(5) . ?
N5 C91 1.334(5) . ?
N5 C95 1.490(4) . ?
N6 C93 1.384(5) . ?
N6 C91 1.350(5) . ?
N6 C100 1.489(5) . ?
N7 C104 1.385(5) . ?
N7 C103 1.341(5) . ?
N7 C107 1.489(5) . ?
C74 C79 1.411(5) . ?
C74 C75 1.390(5) . ?
C79 C78 1.385(5) . ?
C7 C8 1.405(5) . ?
C7 C12 1.427(5) . ?
C29 C30 1.424(5) . ?
C29 C34 1.412(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.400(5) . ?
C1 C2 1.432(5) . ?
C1 C6 1.397(5) . ?
C30 C31 1.409(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(5) . ?
C11 C12 1.388(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.403(5) . ?
C53 C54 1.392(5) . ?
C2 C3 1.386(5) . ?
C47 C48 1.386(5) . ?
C47 C46 1.427(5) . ?
C52 C57 1.424(5) . ?
C78 H78 0.9500 . ?
C78 C77 1.396(6) . ?
C22 C27 1.407(5) . ?
C22 C23 1.389(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.405(5) . ?
C86 C85 1.399(5) . ?
C86 C81 1.426(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C27 C26 1.394(5) . ?
C81 C82 1.418(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(5) . ?
C84 C83 1.399(5) . ?
C84 C87 1.535(5) . ?
C62 C63 1.400(5) . ?
C62 C67 1.401(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(5) . ?
C56 C55 1.394(5) . ?
C51 H51 0.9500 . ?
C51 C46 1.405(5) . ?
C51 C50 1.395(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(5) . ?
C32 C33 1.394(5) . ?
C32 C35 1.536(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.372(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(5) . ?
C5 C6 1.392(5) . ?
C83 H83 0.9500 . ?
C83 C82 1.382(5) . ?
C55 C54 1.396(5) . ?
C55 C58 1.536(5) . ?
C16 C21 1.402(5) . ?
C16 C17 1.400(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C54 H54 0.9500 . ?
C93 C92 1.348(5) . ?
C93 C99 1.495(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(5) . ?
C10 C13 1.532(5) . ?
C82 H82 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(5) . ?
C34 H34 0.9500 . ?
C92 C98 1.492(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.401(5) . ?
C77 H77 0.9500 . ?
C77 C76 1.378(6) . ?
C6 H6 0.9500 . ?
C105 C104 1.357(5) . ?
C105 C111 1.493(6) . ?
C76 H76 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.392(5) . ?
C3 H3 0.9500 . ?
C24 H24 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.383(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 H49 0.9500 . ?
C91 C94 1.480(5) . ?
C104 C110 1.493(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C103 C106 1.485(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C95 H95 1.0000 . ?
C95 C97 1.523(6) . ?
C95 C96 1.508(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C35 C36 1.533(6) . ?
C35 C37 1.533(6) . ?
C35 C38 1.535(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C112 H112 1.0000 . ?
C112 C113 1.515(6) . ?
C112 C114 1.504(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.394(6) . ?
C58 C59 1.538(6) . ?
C58 C60 1.534(7) . ?
C58 C61 1.529(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C87 C89 1.526(6) . ?
C87 C90 1.525(6) . ?
C87 C88 1.537(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C107 H107 1.0000 . ?
C107 C108 1.489(6) . ?
C107 C109 1.477(7) . ?
C65 H65 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C19 C18 1.368(6) . ?
C20 H20 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C18 H18 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C13 C44 1.524(6) . ?
C13 C14 1.531(6) . ?
C13 C15 1.522(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C100 H100 1.0000 . ?
C100 C101 1.488(6) . ?
C100 C102 1.457(7) . ?
O6 C122 1.389(9) . ?
O6 C119 1.441(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O5 C115 1.397(7) . ?
O5 C118 1.398(9) . ?
O7 C126 1.423(8) . ?
O7 C123 1.424(8) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 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 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C102 H10M 0.9800 . ?
C102 H10N 0.9800 . ?
C102 H10O 0.9800 . ?
O8 C130 1.436(10) . ?
O8 C127 1.439(9) . ?
C115 H11O 0.9900 . ?
C115 H11P 0.9900 . ?
C115 C116 1.493(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C118 C117 1.497(9) . ?
C116 H11S 0.9900 . ?
C116 H11T 0.9900 . ?
C116 C117 1.464(9) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.469(9) . ?
C121 C120 1.532(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C117 H11U 0.9900 . ?
C117 H11V 0.9900 . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C119 C120 1.484(10) . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C129 1.375(11) . ?
C129 H12O 0.9900 . ?
C129 H12P 0.9900 . ?
C129 C128 1.571(13) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C126 C125 1.441(12) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C123 C124 1.417(11) . ?
C127 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C127 C128 1.348(10) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C124 1.428(12) . ?
C128 H12S 0.9900 . ?
C128 H12T 0.9900 . ?
C124 H12M 0.9900 . ?
C124 H12N 0.9900 . ?
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
Ni2 P4 C86 C85 -160.5(2) . . . . ?
Ni2 P4 C86 C81 18.6(3) . . . . ?
Ni2 P4 C62 C63 111.3(3) . . . . ?
Ni2 P4 C62 C67 -59.8(3) . . . . ?
Ni2 P4 C57 C52 -54.3(3) . . . . ?
Ni2 P4 C57 C56 123.9(3) . . . . ?
Ni2 Al2 O3 C47 136.25(19) . . . . ?
Ni2 Al2 N4 C74 116.4(2) . . . . ?
Ni2 Al2 N4 C81 -62.7(3) . . . . ?
Ni1 P1 C30 C29 -19.2(3) . . . . ?
Ni1 P1 C30 C31 161.3(2) . . . . ?
Ni1 P1 C16 C21 62.2(3) . . . . ?
Ni1 P1 C16 C17 -108.5(3) . . . . ?
Ni1 P1 C12 C7 54.3(3) . . . . ?
Ni1 P1 C12 C11 -123.8(3) . . . . ?
Ni1 Al1 O1 C2 -136.06(19) . . . . ?
P1 Al1 O1 C2 -30.8(5) . . . . ?
P1 C30 C31 C32 -173.6(3) . . . . ?
P1 C16 C21 C20 -171.9(3) . . . . ?
P1 C16 C17 C18 170.3(3) . . . . ?
P4 Al2 O3 C47 29.2(5) . . . . ?
P4 Al2 N4 C74 158.6(2) . . . . ?
P4 Al2 N4 C81 -20.4(2) . . . . ?
P4 C86 C85 C84 171.2(3) . . . . ?
P4 C86 C81 N4 12.9(4) . . . . ?
P4 C86 C81 C82 -171.5(2) . . . . ?
P4 C62 C63 C64 -171.2(3) . . . . ?
P4 C62 C67 C66 171.8(3) . . . . ?
Al1 P1 C30 C29 20.3(3) . . . . ?
Al1 P1 C30 C31 -159.3(3) . . . . ?
Al1 P1 C16 C21 82.6(5) . . . . ?
Al1 P1 C16 C17 -88.0(5) . . . . ?
Al1 P1 C12 C7 2.6(3) . . . . ?
Al1 P1 C12 C11 -175.4(3) . . . . ?
Al1 O1 C2 C1 17.4(4) . . . . ?
Al1 O1 C2 C3 -160.1(3) . . . . ?
Al1 N2 C29 C30 -15.3(4) . . . . ?
Al1 N2 C29 C34 160.3(3) . . . . ?
Al1 N2 C22 C27 114.8(3) . . . . ?
Al1 N2 C22 C23 -63.7(4) . . . . ?
Al1 N1 C7 C8 155.9(3) . . . . ?
Al1 N1 C7 C12 -22.6(5) . . . . ?
Al1 N1 C1 C2 -13.3(3) . . . . ?
Al1 N1 C1 C6 161.8(3) . . . . ?
Al2 P4 C86 C85 160.0(3) . . . . ?
Al2 P4 C86 C81 -20.9(3) . . . . ?
Al2 P4 C62 C63 89.7(5) . . . . ?
Al2 P4 C62 C67 -81.4(5) . . . . ?
Al2 P4 C57 C52 -2.6(3) . . . . ?
Al2 P4 C57 C56 175.7(3) . . . . ?
Al2 O3 C47 C48 160.0(3) . . . . ?
Al2 O3 C47 C46 -17.9(4) . . . . ?
Al2 N3 C52 C53 -155.8(3) . . . . ?
Al2 N3 C52 C57 23.2(5) . . . . ?
Al2 N3 C46 C47 13.0(3) . . . . ?
Al2 N3 C46 C51 -161.3(3) . . . . ?
Al2 N4 C74 C79 -113.1(3) . . . . ?
Al2 N4 C74 C75 65.0(4) . . . . ?
Al2 N4 C81 C86 12.6(4) . . . . ?
Al2 N4 C81 C82 -162.6(3) . . . . ?
O1 C2 C3 C4 178.5(3) . . . . ?
O3 Al2 N4 C74 -34.6(3) . . . . ?
O3 Al2 N4 C81 146.4(2) . . . . ?
O3 C47 C48 C49 -178.3(3) . . . . ?
O3 C47 C46 N3 2.5(4) . . . . ?
O3 C47 C46 C51 177.5(3) . . . . ?
O4 C79 C78 C77 -179.6(3) . . . . ?
O2 C27 C26 C25 179.3(3) . . . . ?
N2 Al1 O1 C2 87.4(2) . . . . ?
N2 C29 C30 P1 -10.8(4) . . . . ?
N2 C29 C30 C31 168.7(3) . . . . ?
N2 C29 C34 C33 -172.5(3) . . . . ?
N2 C22 C27 O2 2.0(5) . . . . ?
N2 C22 C27 C26 -178.8(3) . . . . ?
N2 C22 C23 C24 178.2(3) . . . . ?
N3 Al2 O3 C47 20.4(2) . . . . ?
N3 Al2 N4 C74 -126.8(2) . . . . ?
N3 Al2 N4 C81 54.2(3) . . . . ?
N3 C52 C57 P4 -8.8(4) . . . . ?
N3 C52 C57 C56 172.9(3) . . . . ?
N1 Al1 O1 C2 -20.1(2) . . . . ?
N1 C7 C8 C9 175.1(3) . . . . ?
N1 C7 C12 P1 8.5(4) . . . . ?
N1 C7 C12 C11 -173.4(3) . . . . ?
N1 C1 C2 O1 -1.9(4) . . . . ?
N1 C1 C2 C3 175.6(3) . . . . ?
N1 C1 C6 C5 -175.0(3) . . . . ?
N4 Al2 O3 C47 -86.9(2) . . . . ?
N4 C74 C79 O4 -1.7(5) . . . . ?
N4 C74 C79 C78 178.3(3) . . . . ?
N4 C74 C75 C76 -178.4(3) . . . . ?
N4 C81 C82 C83 172.6(3) . . . . ?
N8 C105 C104 N7 -0.1(4) . . . . ?
N8 C105 C104 C110 177.9(4) . . . . ?
N6 C93 C92 N5 0.2(4) . . . . ?
N6 C93 C92 C98 178.6(4) . . . . ?
C74 N4 C81 C86 -166.5(3) . . . . ?
C74 N4 C81 C82 18.3(4) . . . . ?
C74 C79 C78 C77 0.3(5) . . . . ?
C74 C75 C76 C77 -0.3(6) . . . . ?
C79 C74 C75 C76 -0.2(5) . . . . ?
C79 C78 C77 C76 -0.8(6) . . . . ?
C7 N1 C1 C2 164.7(3) . . . . ?
C7 N1 C1 C6 -20.3(5) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C29 N2 C22 C27 -66.4(4) . . . . ?
C29 N2 C22 C23 115.0(3) . . . . ?
C29 C30 C31 C32 6.9(5) . . . . ?
C75 C74 C79 O4 -179.8(3) . . . . ?
C75 C74 C79 C78 0.2(5) . . . . ?
C1 N1 C7 C8 -21.6(5) . . . . ?
C1 N1 C7 C12 159.9(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C30 P1 C16 C21 -163.7(3) . . . . ?
C30 P1 C16 C17 25.7(3) . . . . ?
C30 P1 C12 C7 -82.0(3) . . . . ?
C30 P1 C12 C11 99.9(3) . . . . ?
C30 C29 C34 C33 3.3(5) . . . . ?
C30 C31 C32 C33 -2.1(5) . . . . ?
C30 C31 C32 C35 177.7(3) . . . . ?
C11 C10 C13 C44 177.3(4) . . . . ?
C11 C10 C13 C14 58.5(5) . . . . ?
C11 C10 C13 C15 -61.6(5) . . . . ?
C53 C52 C57 P4 170.3(2) . . . . ?
C53 C52 C57 C56 -8.0(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C47 C48 C49 C50 1.1(5) . . . . ?
C52 N3 C46 C47 -165.0(3) . . . . ?
C52 N3 C46 C51 20.7(5) . . . . ?
C52 C53 C54 C55 0.7(6) . . . . ?
C78 C77 C76 C75 0.8(6) . . . . ?
C22 N2 C29 C30 166.0(3) . . . . ?
C22 N2 C29 C34 -18.4(4) . . . . ?
C22 C27 C26 C25 0.3(5) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C48 C47 C46 N3 -175.5(3) . . . . ?
C48 C47 C46 C51 -0.5(5) . . . . ?
C86 P4 C62 C63 -22.6(3) . . . . ?
C86 P4 C62 C67 166.2(3) . . . . ?
C86 P4 C57 C52 82.1(3) . . . . ?
C86 P4 C57 C56 -99.6(3) . . . . ?
C86 C85 C84 C83 2.9(5) . . . . ?
C86 C85 C84 C87 -176.2(3) . . . . ?
C86 C81 C82 C83 -2.9(5) . . . . ?
C85 C86 C81 N4 -167.9(3) . . . . ?
C85 C86 C81 C82 7.6(5) . . . . ?
C85 C84 C83 C82 2.2(5) . . . . ?
C85 C84 C87 C89 -68.7(4) . . . . ?
C85 C84 C87 C90 170.2(3) . . . . ?
C85 C84 C87 C88 51.5(5) . . . . ?
C8 C7 C12 P1 -170.1(2) . . . . ?
C8 C7 C12 C11 8.0(5) . . . . ?
C8 C9 C10 C11 4.1(5) . . . . ?
C8 C9 C10 C13 -174.5(4) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C27 C26 C25 C24 0.3(5) . . . . ?
C81 N4 C74 C79 66.0(4) . . . . ?
C81 N4 C74 C75 -115.9(3) . . . . ?
C81 C86 C85 C84 -8.0(5) . . . . ?
C26 C25 C24 C23 -1.0(6) . . . . ?
C84 C83 C82 C81 -2.1(6) . . . . ?
C62 P4 C86 C85 -37.5(3) . . . . ?
C62 P4 C86 C81 141.6(3) . . . . ?
C62 P4 C57 C52 -171.7(3) . . . . ?
C62 P4 C57 C56 6.5(3) . . . . ?
C62 C63 C64 C65 -0.7(6) . . . . ?
C62 C67 C66 C65 0.8(6) . . . . ?
C56 C55 C54 C53 -5.4(5) . . . . ?
C56 C55 C58 C59 -56.9(5) . . . . ?
C56 C55 C58 C60 63.0(5) . . . . ?
C56 C55 C58 C61 -177.0(4) . . . . ?
C51 C50 C49 C48 -0.8(6) . . . . ?
C31 C32 C33 C34 -2.0(5) . . . . ?
C31 C32 C35 C36 -168.0(4) . . . . ?
C31 C32 C35 C37 71.5(4) . . . . ?
C31 C32 C35 C38 -48.4(5) . . . . ?
C32 C33 C34 C29 1.4(6) . . . . ?
C46 N3 C52 C53 21.8(5) . . . . ?
C46 N3 C52 C57 -159.2(3) . . . . ?
C46 C47 C48 C49 -0.4(5) . . . . ?
C46 C51 C50 C49 -0.1(6) . . . . ?
C57 P4 C86 C85 68.8(3) . . . . ?
C57 P4 C86 C81 -112.1(3) . . . . ?
C57 P4 C62 C63 -125.7(3) . . . . ?
C57 P4 C62 C67 63.1(3) . . . . ?
C57 C56 C55 C54 3.3(5) . . . . ?
C57 C56 C55 C58 -174.4(3) . . . . ?
C50 C51 C46 N3 174.8(3) . . . . ?
C50 C51 C46 C47 0.7(5) . . . . ?
C5 C4 C3 C2 -1.7(5) . . . . ?
C83 C84 C87 C89 112.3(4) . . . . ?
C83 C84 C87 C90 -8.8(5) . . . . ?
C83 C84 C87 C88 -127.6(4) . . . . ?
C55 C56 C57 P4 -174.7(3) . . . . ?
C55 C56 C57 C52 3.5(5) . . . . ?
C16 P1 C30 C29 -142.4(3) . . . . ?
C16 P1 C30 C31 38.0(3) . . . . ?
C16 P1 C12 C7 171.5(3) . . . . ?
C16 P1 C12 C11 -6.5(3) . . . . ?
C16 C21 C20 C19 0.8(6) . . . . ?
C16 C17 C18 C19 1.5(6) . . . . ?
C23 C22 C27 O2 -179.3(3) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
C54 C53 C52 N3 -175.0(3) . . . . ?
C54 C53 C52 C57 6.0(5) . . . . ?
C54 C55 C58 C59 125.6(4) . . . . ?
C54 C55 C58 C60 -114.5(4) . . . . ?
C54 C55 C58 C61 5.5(6) . . . . ?
C93 N6 C91 N5 0.9(4) . . . . ?
C93 N6 C91 C94 -179.6(4) . . . . ?
C93 N6 C100 C101 -108.9(5) . . . . ?
C93 N6 C100 C102 113.4(5) . . . . ?
C9 C10 C13 C44 -4.1(6) . . . . ?
C9 C10 C13 C14 -122.9(4) . . . . ?
C9 C10 C13 C15 117.0(5) . . . . ?
C10 C11 C12 P1 174.1(3) . . . . ?
C10 C11 C12 C7 -3.9(5) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C33 C32 C35 C36 11.8(5) . . . . ?
C33 C32 C35 C37 -108.8(4) . . . . ?
C33 C32 C35 C38 131.3(4) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
C34 C29 C30 P1 173.4(2) . . . . ?
C34 C29 C30 C31 -7.1(5) . . . . ?
C92 N5 C91 N6 -0.8(4) . . . . ?
C92 N5 C91 C94 179.8(4) . . . . ?
C92 N5 C95 C97 54.0(5) . . . . ?
C92 N5 C95 C96 -75.0(5) . . . . ?
C12 P1 C30 C29 111.3(3) . . . . ?
C12 P1 C30 C31 -68.2(3) . . . . ?
C12 P1 C16 C21 -60.8(3) . . . . ?
C12 P1 C16 C17 128.5(3) . . . . ?
C12 C7 C8 C9 -6.4(5) . . . . ?
C12 C11 C10 C9 -2.3(5) . . . . ?
C12 C11 C10 C13 176.4(3) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C6 C1 C2 O1 -177.7(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C6 C5 C4 C3 1.4(6) . . . . ?
C105 N8 C103 N7 0.0(4) . . . . ?
C105 N8 C103 C106 -179.8(4) . . . . ?
C105 N8 C112 C113 -56.1(5) . . . . ?
C105 N8 C112 C114 72.3(5) . . . . ?
C63 C62 C67 C66 0.0(5) . . . . ?
C63 C64 C65 C66 1.5(6) . . . . ?
C67 C62 C63 C64 -0.1(5) . . . . ?
C67 C66 C65 C64 -1.6(6) . . . . ?
C91 N5 C92 C93 0.3(4) . . . . ?
C91 N5 C92 C98 -178.1(4) . . . . ?
C91 N5 C95 C97 -129.7(4) . . . . ?
C91 N5 C95 C96 101.4(4) . . . . ?
C91 N6 C93 C92 -0.7(4) . . . . ?
C91 N6 C93 C99 178.3(3) . . . . ?
C91 N6 C100 C101 72.6(6) . . . . ?
C91 N6 C100 C102 -65.1(6) . . . . ?
C104 N7 C103 N8 -0.1(4) . . . . ?
C104 N7 C103 C106 179.7(4) . . . . ?
C104 N7 C107 C108 107.1(5) . . . . ?
C104 N7 C107 C109 -115.2(5) . . . . ?
C103 N8 C105 C104 0.1(4) . . . . ?
C103 N8 C105 C111 179.0(4) . . . . ?
C103 N8 C112 C113 126.8(4) . . . . ?
C103 N8 C112 C114 -104.8(5) . . . . ?
C103 N7 C104 C105 0.1(4) . . . . ?
C103 N7 C104 C110 -178.1(4) . . . . ?
C103 N7 C107 C108 -72.2(6) . . . . ?
C103 N7 C107 C109 65.5(6) . . . . ?
C28 O2 C27 C22 178.8(3) . . . . ?
C28 O2 C27 C26 -0.3(5) . . . . ?
C95 N5 C92 C93 177.1(3) . . . . ?
C95 N5 C92 C98 -1.3(6) . . . . ?
C95 N5 C91 N6 -177.8(3) . . . . ?
C95 N5 C91 C94 2.7(6) . . . . ?
C80 O4 C79 C74 -179.2(3) . . . . ?
C80 O4 C79 C78 0.8(5) . . . . ?
C35 C32 C33 C34 178.2(3) . . . . ?
C112 N8 C105 C104 -177.3(4) . . . . ?
C112 N8 C105 C111 1.6(6) . . . . ?
C112 N8 C103 N7 177.6(3) . . . . ?
C112 N8 C103 C106 -2.2(6) . . . . ?
C58 C55 C54 C53 172.2(4) . . . . ?
C87 C84 C83 C82 -178.7(3) . . . . ?
C99 C93 C92 N5 -178.7(4) . . . . ?
C99 C93 C92 C98 -0.3(7) . . . . ?
C111 C105 C104 N7 -179.0(4) . . . . ?
C111 C105 C104 C110 -0.9(7) . . . . ?
C107 N7 C104 C105 -179.3(3) . . . . ?
C107 N7 C104 C110 2.5(6) . . . . ?
C107 N7 C103 N8 179.3(3) . . . . ?
C107 N7 C103 C106 -1.0(6) . . . . ?
C20 C19 C18 C17 -1.4(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C100 N6 C93 C92 -179.5(3) . . . . ?
C100 N6 C93 C99 -0.5(6) . . . . ?
C100 N6 C91 N5 179.6(3) . . . . ?
C100 N6 C91 C94 -1.0(6) . . . . ?
O6 C119 C120 C121 15.7(9) . . . . ?
O5 C115 C116 C117 2.4(8) . . . . ?
O5 C118 C117 C116 24.9(9) . . . . ?
O7 C126 C125 C124 -22.1(12) . . . . ?
O7 C123 C124 C125 -30.3(12) . . . . ?
O8 C130 C129 C128 -35.6(10) . . . . ?
O8 C127 C128 C129 -17.6(12) . . . . ?
C115 O5 C118 C117 -24.3(8) . . . . ?
C115 C116 C117 C118 -16.4(9) . . . . ?
C118 O5 C115 C116 14.1(8) . . . . ?
C122 O6 C119 C120 -34.9(8) . . . . ?
C122 C121 C120 C119 8.2(8) . . . . ?
C119 O6 C122 C121 41.5(8) . . . . ?
C120 C121 C122 O6 -30.9(8) . . . . ?
C130 O8 C127 C128 -3.0(12) . . . . ?
C130 C129 C128 C127 32.7(11) . . . . ?
C126 O7 C123 C124 17.7(11) . . . . ?
C126 C125 C124 C123 31.9(13) . . . . ?
C123 O7 C126 C125 2.8(10) . . . . ?
C127 O8 C130 C129 25.9(11) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.0767 1.9782 -11.6824 -0.0448 -0.1957 0.9796
1.5696 -10.0959 12.6313 0.2338 0.9718 0.0294
-10.0591 -5.2732 14.6857 0.1212 0.5122 -0.8503
-1.9214 10.0850 -12.3548 -0.2336 -0.9706 -0.0575
-4.6000 5.3938 22.8770 0.8400 -0.2009 -0.5040
1.7602 -5.9601 -22.8452 -0.9298 0.2230 0.2928
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 1117.4 232.4 '5.5 C4H8O'
2 0.000 0.500 0.000 1117.4 232.4 '5.5 C4H8O'
3 0.121 0.830 0.180 10.5 0.2 ?
4 0.379 0.330 0.320 10.5 0.4 ?
5 0.621 0.670 0.680 10.5 0.0 ?
6 0.879 0.170 0.820 10.5 0.3 ?
