# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zic297_1
_database_code_depnum_ccdc_archive 'CCDC 2009284'
loop_
_audit_author_name
_audit_author_address
'Christoph Ziegler'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H116 N6 Ni P8 Si2, C6 H14'
_chemical_formula_sum            'C91 H130 N6 Ni P8 Si2'
_chemical_formula_weight         1670.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C85 H117 N6 Ni1 P8 Si2 '
_chemical_oxdiff_usercomment     'from toluene/n-hexane '
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'
Ni Ni -3.0029 0.5091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.6231(4)
_cell_length_b                   13.31130(10)
_cell_length_c                   30.4842(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.741(2)
_cell_angle_gamma                90
_cell_volume                     9226.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24574
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.1880
_cell_measurement_theta_min      3.8170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1662
-2 0 -1 0.0543
2 0 1 0.0576
0 -1 1 0.1541
14 0 3 0.0592
-14 0 -3 0.0509
9 0 -18 0.0426
-9 0 18 0.0033
-5 -8 7 0.1341
6 7 -9 0.1286
10 0 -18 0.0492
0 9 0 0.1365
-10 0 18 0.0033
-3 0 20 0.0148
-3 -1 20 0.0229

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'from n-hexane by slow evaporation'
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.051
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
-0.0003 -1.0000 0.0004 0.0028 -0.0090 0.1153
-1.9996 -0.0000 -1.0009 0.0431 0.1517 0.0107
1.9996 0.0000 1.0009 -0.0431 -0.1517 -0.0107
-0.0005 -1.0000 1.0005 0.0364 -0.0491 0.1113
13.8980 0.2814 3.1488 -0.4285 -0.8989 -0.0920
-13.9106 -0.1199 -3.1300 0.4291 0.9003 0.0733
9.1395 -0.0450 -18.4833 -0.9713 0.2330 0.0476
-9.1679 -0.2865 18.4551 0.9724 -0.2332 -0.0092
-4.6451 -7.8183 7.3729 0.4476 -0.1075 0.8878
6.1568 7.3448 -8.6899 -0.5485 0.0719 -0.8331
10.4093 0.3775 -17.5960 -0.9914 0.1303 -0.0089
-0.2762 8.6427 0.4458 0.0016 0.0750 -0.9972
-10.4093 -0.3775 17.5960 0.9914 -0.1303 0.0089
-3.3060 0.4549 19.7200 0.7878 -0.6042 -0.1195
-3.3828 -0.5003 19.7215 0.7935 -0.6086 -0.0092

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55783
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.341
_diffrn_reflns_theta_min         3.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  83.00   1.00    7.50    --   42.68 -99.00-150.00  103
  2  ω    -30.00  65.00   1.00    7.50    --   42.68 -37.00 150.00   95
  3  ω     16.00 113.00   1.00    7.50    --   42.68  57.00 120.00   97
  4  ω     25.00 109.00   1.00   30.00    --  106.63 -94.00-120.00   84
  5  ω     32.00  69.00   1.00   30.00    --  106.63 -30.00  60.00   37
  6  ω     32.00  69.00   1.00   30.00    --  106.63 -30.00   0.00   37
  7  ω     35.00 122.00   1.00   30.00    --  106.63-125.00-120.00   87
  8  ω     25.00 109.00   1.00   30.00    --  106.63 -94.00 -60.00   84
  9  ω     83.00 158.00   1.00   30.00    --  106.63  30.00-180.00   75
 10  ω     32.00  69.00   1.00   30.00    --  106.63 -30.00  90.00   37
 11  ω     32.00  69.00   1.00   30.00    --  106.63 -30.00  30.00   37
 12  ω     83.00 158.00   1.00   30.00    --  106.63  30.00-150.00   75
 13  ω     35.00  77.00   1.00   30.00    --  106.63 -45.00-150.00   42
 14  ω     36.00 130.00   1.00   30.00    --  106.63 -61.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0383822000
_diffrn_orient_matrix_UB_12      -0.0027737000
_diffrn_orient_matrix_UB_13      0.0335790000
_diffrn_orient_matrix_UB_21      -0.0557505000
_diffrn_orient_matrix_UB_22      0.0089689000
_diffrn_orient_matrix_UB_23      -0.0401928000
_diffrn_orient_matrix_UB_31      -0.0033859000
_diffrn_orient_matrix_UB_32      -0.1152825000
_diffrn_orient_matrix_UB_33      -0.0039703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16345
_reflns_number_total             18506
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         18506
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.014
_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)+(0.0391P)²+5.1681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
P008 \\sim C3AB \\sim C3AA: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(H)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=Sof(H0AD)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(H1AD)=1-FVAR(1)
 Sof(H01)=Sof(C02O)=Sof(H4BA)=Sof(HQ)=Sof(HR)=Sof(C02T)=Sof(H8BA)=Sof(HW)=
 Sof(HX)=FVAR(1)
 Sof(HJ)=Sof(C3AB)=Sof(H3AE)=Sof(H3AF)=Sof(H3AG)=1-FVAR(2)
 Sof(H9AA)=Sof(C3AA)=Sof(H3AB)=Sof(H3AC)=Sof(H3AD)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00V(H00V), C010(H010), C018(H018), C01C(H01C), C01E(H01G), C01F(H01H),
 C01H(H01L), C01I(H01M), C01K(H01Q), C01R(H01), C01R(H), C02J(H9AA), C02J(HJ),
 C02L(H1BA)
4.b Secondary CH2 refined with riding coordinates:
 C02W(H0CA,H3CA), C02X(H1CA,H4CA), C02Y(H2CA,H5CA), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00Q(H00Q), C011(H011), C012(H012), C017(H017), C019(H019),
 C01A(H01A), C01B(H01B), C01L(H01R), C01N(H01V), C01P(H01Z), C01S(H0AA),
 C01U(H2AA), C01W(H4AA), C01X(H5AA), C01Z(H7AA), C020(H020), C022(H022),
 C027(H027), C02F(H02Z), C02G(H02), C02P(H5BA)
4.d X=CH2 refined with riding coordinates:
 C00O(H00A,H00B), C023(H02D,H02E)
4.e Idealised Me refined as rotating group:
 C01D(H01D,H01E,H01F), C01G(H01I,H01J,H01K), C01J(H01N,H01O,H01P), C01M(H01S,
 H01T,H01U), C01O(H01W,H01X,H01Y), C01T(H1AA,HA,HB), C01V(H3AA,HC,HD),
 C01Y(H6AA,HE,HF), C021(H02A,H02B,H02C), C024(H02F,H02G,H02H), C025(H02I,H02J,
 H02K), C028(H02L,H02M,H02N), C029(H02O,H02P,H02Q), C02C(H02R,H02S,H02T),
 C02D(H02U,H02V,H02W), C02E(H02X,H02Y,HG), C02H(H8AA,HH,HI), C02K(H0BA,HK,HL),
 C02M(H2BA,HM,HN), C02N(H3BA,HO,HP), C02O(H4BA,HQ,HR), C02R(H6BA,HS,HT),
 C02S(H7BA,HU,HV), C02T(H8BA,HW,HX), C02V(H9BA,HY,HZ), C2(H2A,H2B,H2C),
 C0AA(H0AB,H0AC,H0AD), C1AA(H1AB,H1AC,H1AD), C2AA(H2AB,H2AC,H2AD), C3AA(H3AB,
 H3AC,H3AD), C3AB(H3AE,H3AF,H3AG)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni01 Ni 0.24870(2) 0.39182(2) 0.40522(2) 0.01752(6) Uani 1 1 d . . . . .
P002 P 0.29240(2) 0.51648(3) 0.37451(2) 0.01784(8) Uani 1 1 d . . . . .
P003 P 0.19297(2) 0.51275(3) 0.36176(2) 0.01815(8) Uani 1 1 d . . . . .
P004 P 0.24381(2) 0.64997(3) 0.39234(2) 0.01842(8) Uani 1 1 d . . . . .
P005 P 0.25747(2) 0.45932(3) 0.47504(2) 0.01915(8) Uani 1 1 d . . . . .
P006 P 0.23358(2) 0.53138(3) 0.30271(2) 0.01978(8) Uani 1 1 d . . . . .
Si00 Si 0.23414(2) 0.69559(3) 0.31969(2) 0.01543(8) Uani 1 1 d . . . . .
P008 P 0.16296(2) 0.49507(3) 0.47067(2) 0.02368(9) Uani 1 1 d . U . . .
P009 P 0.18661(2) 0.34292(3) 0.44743(2) 0.02244(8) Uani 1 1 d . . . . .
P00A P 0.24762(2) 0.32446(3) 0.51808(2) 0.02523(9) Uani 1 1 d . . . . .
Si1 Si 0.18346(2) 0.42326(3) 0.54007(2) 0.02241(9) Uani 1 1 d . . . . .
N00C N 0.29004(5) 0.77078(9) 0.31030(4) 0.0180(2) Uani 1 1 d . . . . .
N00D N 0.33578(6) 0.24373(10) 0.38398(5) 0.0218(3) Uani 1 1 d . . . . .
N00E N 0.24941(6) 0.18027(9) 0.36923(4) 0.0205(3) Uani 1 1 d . . . . .
N00F N 0.17062(5) 0.76140(9) 0.29207(5) 0.0210(3) Uani 1 1 d . . . . .
N00G N 0.21342(6) 0.49905(10) 0.58707(4) 0.0228(3) Uani 1 1 d . . . . .
C00H C 0.28137(7) 0.87054(11) 0.29379(5) 0.0181(3) Uani 1 1 d . . . . .
C00I C 0.34880(6) 0.73010(12) 0.31678(5) 0.0212(3) Uani 1 1 d . . . . .
C00J C 0.27964(7) 0.26645(11) 0.38579(5) 0.0187(3) Uani 1 1 d . . . . .
C00K C 0.38537(7) 0.31082(12) 0.39486(6) 0.0235(3) Uani 1 1 d . . . . .
C00L C 0.22374(7) 0.90984(11) 0.27947(5) 0.0204(3) Uani 1 1 d . . . . .
H00L H 0.2208 0.9769 0.2706 0.024 Uiso 1 1 calc R . . . .
C00M C 0.18224(7) 0.09017(12) 0.40286(6) 0.0254(3) Uani 1 1 d . . . . .
C00N C 0.11569(6) 0.70605(11) 0.28078(5) 0.0207(3) Uani 1 1 d . . . . .
C00O C 0.32955(7) 0.92986(12) 0.29100(6) 0.0248(3) Uani 1 1 d . . . . .
H00A H 0.3235 0.9950 0.2797 0.030 Uiso 1 1 calc R . . . .
H00B H 0.3675 0.9039 0.3004 0.030 Uiso 1 1 calc R . . . .
C00P C 0.18993(7) 0.15836(11) 0.37003(5) 0.0224(3) Uani 1 1 d . . . . .
C00Q C 0.33925(8) 0.14764(12) 0.36707(6) 0.0286(4) Uani 1 1 d . . . . .
H00Q H 0.3727 0.1166 0.3630 0.034 Uiso 1 1 calc R . . . .
C00R C 0.38938(7) 0.73092(12) 0.36027(6) 0.0245(3) Uani 1 1 d . . . . .
C00S C 0.14254(8) 0.20413(12) 0.33809(6) 0.0301(4) Uani 1 1 d . . . . .
C00T C 0.10084(7) 0.64881(12) 0.24041(6) 0.0234(3) Uani 1 1 d . . . . .
N00U N 0.12526(8) 0.36574(13) 0.55482(6) 0.0420(4) Uani 1 1 d . . . . .
C00V C 0.37617(7) 0.77618(14) 0.40219(6) 0.0294(4) Uani 1 1 d . . . . .
H00V H 0.3335 0.7854 0.3954 0.035 Uiso 1 1 calc R . . . .
C00W C 0.27078(7) 0.54274(13) 0.59164(5) 0.0244(3) Uani 1 1 d . . . . .
C00X C 0.07897(7) 0.70844(12) 0.31003(6) 0.0232(3) Uani 1 1 d . . . . .
C00Y C 0.41050(7) 0.33803(13) 0.44043(6) 0.0290(4) Uani 1 1 d . . . . .
C00Z C 0.17109(7) 0.86124(12) 0.27691(6) 0.0249(3) Uani 1 1 d . . . . .
C010 C 0.23338(8) 0.03676(13) 0.43565(6) 0.0269(3) Uani 1 1 d . . . . .
H010 H 0.2697 0.0715 0.4349 0.032 Uiso 1 1 calc R . . . .
C011 C 0.28518(8) 0.10838(12) 0.35780(6) 0.0274(3) Uani 1 1 d . . . . .
H011 H 0.2738 0.0449 0.3459 0.033 Uiso 1 1 calc R . . . .
C012 C 0.02991(7) 0.64518(13) 0.30001(6) 0.0291(4) Uani 1 1 d . . . . .
H012 H 0.0056 0.6443 0.3194 0.035 Uiso 1 1 calc R . . . .
C013 C 0.36477(7) 0.69525(12) 0.27815(6) 0.0253(3) Uani 1 1 d . . . . .
C014 C 0.40765(7) 0.34404(13) 0.35924(6) 0.0279(3) Uani 1 1 d . . . . .
C015 C 0.18578(8) 0.52211(14) 0.62151(6) 0.0292(4) Uani 1 1 d . . . . .
C016 C 0.27496(7) 0.63832(13) 0.57312(6) 0.0267(3) Uani 1 1 d . . . . .
C017 C 0.44570(7) 0.69262(14) 0.36411(7) 0.0327(4) Uani 1 1 d . . . . .
H017 H 0.4731 0.6919 0.3925 0.039 Uiso 1 1 calc R . . . .
C018 C 0.13373(8) 0.65822(15) 0.20402(6) 0.0320(4) Uani 1 1 d . . . . .
H018 H 0.1720 0.6893 0.2178 0.038 Uiso 1 1 calc R . . . .
C019 C 0.05124(7) 0.58719(13) 0.23206(6) 0.0280(3) Uani 1 1 d . . . . .
H019 H 0.0413 0.5477 0.2059 0.034 Uiso 1 1 calc R . . . .
C01A C 0.01669(8) 0.58408(13) 0.26216(6) 0.0314(4) Uani 1 1 d . . . . .
H01A H -0.0154 0.5408 0.2568 0.038 Uiso 1 1 calc R . . . .
C01B C 0.46152(8) 0.65588(14) 0.32685(7) 0.0358(4) Uani 1 1 d . . . . .
H01B H 0.4990 0.6299 0.3304 0.043 Uiso 1 1 calc R . . . .
C01C C 0.15237(9) 0.27124(13) 0.30074(6) 0.0378(4) Uani 1 1 d . . . . .
H01C H 0.1866 0.3135 0.3142 0.045 Uiso 1 1 calc R . . . .
C01D C 0.22905(10) 0.03843(15) 0.48470(6) 0.0386(4) Uani 1 1 d . . . . .
H01D H 0.2243 0.1064 0.4936 0.058 Uiso 1 1 calc GR . . . .
H01E H 0.2643 0.0107 0.5045 0.058 Uiso 1 1 calc GR . . . .
H01F H 0.1958 -0.0008 0.4869 0.058 Uiso 1 1 calc GR . . . .
C01E C 0.38908(8) 0.29377(18) 0.47879(7) 0.0405(5) Uani 1 1 d . . . . .
H01G H 0.3460 0.2925 0.4686 0.049 Uiso 1 1 calc R . . . .
C01F C 0.38405(8) 0.30909(14) 0.31028(6) 0.0337(4) Uani 1 1 d . . . . .
H01H H 0.3480 0.2707 0.3080 0.040 Uiso 1 1 calc R . . . .
C01G C 0.09601(8) 0.72793(16) 0.39544(6) 0.0344(4) Uani 1 1 d . . . . .
H01I H 0.0627 0.6857 0.3942 0.052 Uiso 1 1 calc GR . . . .
H01J H 0.0997 0.7770 0.4191 0.052 Uiso 1 1 calc GR . . . .
H01K H 0.1310 0.6876 0.4017 0.052 Uiso 1 1 calc GR . . . .
C01H C 0.08756(7) 0.78115(13) 0.34983(6) 0.0285(3) Uani 1 1 d . . . . .
H01L H 0.1226 0.8219 0.3513 0.034 Uiso 1 1 calc R . . . .
C01I C 0.22154(8) 0.70299(13) 0.55201(6) 0.0301(4) Uani 1 1 d . . . . .
H01M H 0.1863 0.6613 0.5480 0.036 Uiso 1 1 calc R . . . .
C01J C 0.23758(9) -0.07229(13) 0.42020(6) 0.0330(4) Uani 1 1 d . . . . .
H01N H 0.2029 -0.1084 0.4216 0.049 Uiso 1 1 calc GR . . . .
H01O H 0.2716 -0.1038 0.4399 0.049 Uiso 1 1 calc GR . . . .
H01P H 0.2408 -0.0727 0.3895 0.049 Uiso 1 1 calc GR . . . .
C01K C 0.32440(8) 0.70202(14) 0.22974(6) 0.0289(4) Uani 1 1 d . . . . .
H01Q H 0.2883 0.7366 0.2311 0.035 Uiso 1 1 calc R . . . .
C01L C 0.42164(8) 0.65767(14) 0.28427(7) 0.0327(4) Uani 1 1 d . . . . .
H01R H 0.4328 0.6334 0.2592 0.039 Uiso 1 1 calc R . . . .
C01M C 0.14396(9) 0.55827(18) 0.18322(7) 0.0436(5) Uani 1 1 d . . . . .
H01S H 0.1637 0.5131 0.2070 0.065 Uiso 1 1 calc GR . . . .
H01T H 0.1677 0.5687 0.1626 0.065 Uiso 1 1 calc GR . . . .
H01U H 0.1068 0.5299 0.1669 0.065 Uiso 1 1 calc GR . . . .
C01N C 0.12482(8) 0.07046(15) 0.40425(7) 0.0381(4) Uani 1 1 d . . . . .
H01V H 0.1182 0.0255 0.4257 0.046 Uiso 1 1 calc R . . . .
C01O C 0.39547(9) 0.70838(16) 0.44431(6) 0.0386(4) Uani 1 1 d . . . . .
H01W H 0.3818 0.6412 0.4363 0.058 Uiso 1 1 calc GR . . . .
H01X H 0.3791 0.7332 0.4678 0.058 Uiso 1 1 calc GR . . . .
H01Y H 0.4376 0.7084 0.4552 0.058 Uiso 1 1 calc GR . . . .
C01P C 0.08630(8) 0.18233(15) 0.34161(8) 0.0420(5) Uani 1 1 d . . . . .
H01Z H 0.0540 0.2125 0.3216 0.050 Uiso 1 1 calc R . . . .
C01Q C 0.32116(8) 0.48926(14) 0.61530(6) 0.0306(4) Uani 1 1 d . . . . .
C01R C 0.31709(9) 0.39202(15) 0.64049(6) 0.0379(4) Uani 1 1 d . . . . .
H01 H 0.2760 0.3696 0.6324 0.045 Uiso 0.72(2) 1 calc R . P A 1
H H 0.2812 0.3600 0.6219 0.045 Uiso 0.28(2) 1 calc R . P A 2
C01S C 0.33107(9) 0.67584(15) 0.57612(8) 0.0392(4) Uani 1 1 d . . . . .
H0AA H 0.3349 0.7379 0.5632 0.047 Uiso 1 1 calc R . . . .
C01T C 0.35309(9) 0.76349(15) 0.19914(7) 0.0380(4) Uani 1 1 d . . . . .
H1AA H 0.3635 0.8287 0.2124 0.057 Uiso 1 1 calc GR . . . .
HA H 0.3259 0.7708 0.1695 0.057 Uiso 1 1 calc GR . . . .
HB H 0.3878 0.7296 0.1963 0.057 Uiso 1 1 calc GR . . . .
C01U C 0.12996(9) 0.47777(16) 0.61857(7) 0.0418(5) Uani 1 1 d . . . . .
H2AA H 0.1103 0.5015 0.6391 0.050 Uiso 1 1 calc R . . . .
C01V C 0.30732(9) 0.59867(15) 0.20845(6) 0.0367(4) Uani 1 1 d . . . . .
H3AA H 0.3420 0.5635 0.2065 0.055 Uiso 1 1 calc GR . . . .
HC H 0.2812 0.6066 0.1784 0.055 Uiso 1 1 calc GR . . . .
HD H 0.2879 0.5610 0.2270 0.055 Uiso 1 1 calc GR . . . .
C01W C 0.45515(8) 0.41018(15) 0.37038(8) 0.0382(4) Uani 1 1 d . . . . .
H4AA H 0.4708 0.4340 0.3475 0.046 Uiso 1 1 calc R . . . .
C01X C 0.45772(8) 0.40459(16) 0.44915(7) 0.0397(5) Uani 1 1 d . . . . .
H5AA H 0.4750 0.4249 0.4790 0.048 Uiso 1 1 calc R . . . .
C01Y C 0.03387(10) 0.85199(17) 0.34181(8) 0.0483(5) Uani 1 1 d . . . . .
H6AA H 0.0292 0.8876 0.3136 0.072 Uiso 1 1 calc GR . . . .
HE H 0.0400 0.8992 0.3665 0.072 Uiso 1 1 calc GR . . . .
HF H -0.0009 0.8132 0.3403 0.072 Uiso 1 1 calc GR . . . .
C01Z C 0.47934(8) 0.44097(16) 0.41457(9) 0.0453(5) Uani 1 1 d . . . . .
H7AA H 0.5104 0.4865 0.4211 0.054 Uiso 1 1 calc R . . . .
C020 C 0.38080(9) 0.62285(17) 0.59784(9) 0.0483(5) Uani 1 1 d . . . . .
H020 H 0.4178 0.6489 0.5992 0.058 Uiso 1 1 calc R . . . .
C021 C 0.22204(11) 0.74481(15) 0.50555(7) 0.0440(5) Uani 1 1 d . . . . .
H02A H 0.2550 0.7893 0.5090 0.066 Uiso 1 1 calc GR . . . .
H02B H 0.1862 0.7810 0.4927 0.066 Uiso 1 1 calc GR . . . .
H02C H 0.2253 0.6905 0.4857 0.066 Uiso 1 1 calc GR . . . .
C022 C 0.37602(8) 0.53145(17) 0.61763(8) 0.0425(5) Uani 1 1 d . . . . .
H022 H 0.4100 0.4971 0.6328 0.051 Uiso 1 1 calc R . . . .
C023 C 0.21111(10) 0.58482(19) 0.65704(7) 0.0455(5) Uani 1 1 d . . . . .
H02D H 0.2476 0.6136 0.6590 0.055 Uiso 1 1 calc R . . . .
H02E H 0.1918 0.5986 0.6792 0.055 Uiso 1 1 calc R . . . .
C024 C 0.21731(10) 0.79077(18) 0.58342(7) 0.0486(5) Uani 1 1 d . . . . .
H02F H 0.2166 0.7653 0.6127 0.073 Uiso 1 1 calc GR . . . .
H02G H 0.1819 0.8280 0.5704 0.073 Uiso 1 1 calc GR . . . .
H02H H 0.2507 0.8340 0.5868 0.073 Uiso 1 1 calc GR . . . .
C025 C 0.40514(10) 0.87969(16) 0.41327(8) 0.0443(5) Uani 1 1 d . . . . .
H02I H 0.4470 0.8729 0.4196 0.066 Uiso 1 1 calc GR . . . .
H02J H 0.3955 0.9073 0.4394 0.066 Uiso 1 1 calc GR . . . .
H02K H 0.3910 0.9237 0.3877 0.066 Uiso 1 1 calc GR . . . .
C026 C 0.10514(11) 0.26706(18) 0.53660(8) 0.0501(6) Uani 1 1 d . . . . .
C027 C 0.07765(9) 0.11684(16) 0.37428(9) 0.0469(5) Uani 1 1 d . . . . .
H027 H 0.0397 0.1038 0.3761 0.056 Uiso 1 1 calc R . . . .
C028 C 0.10059(11) 0.34106(16) 0.28006(9) 0.0587(7) Uani 1 1 d . . . . .
H02L H 0.0668 0.3017 0.2652 0.088 Uiso 1 1 calc GR . . . .
H02M H 0.1106 0.3847 0.2582 0.088 Uiso 1 1 calc GR . . . .
H02N H 0.0919 0.3806 0.3038 0.088 Uiso 1 1 calc GR . . . .
C029 C 0.11624(8) 0.91421(16) 0.25979(10) 0.0550(7) Uani 1 1 d . . . . .
H02O H 0.0871 0.8690 0.2423 0.083 Uiso 1 1 calc GR . . . .
H02P H 0.1217 0.9687 0.2407 0.083 Uiso 1 1 calc GR . . . .
H02Q H 0.1035 0.9402 0.2849 0.083 Uiso 1 1 calc GR . . . .
C02A C 0.10193(10) 0.40510(18) 0.58944(8) 0.0491(6) Uani 1 1 d . . . . .
C02B C 0.13517(13) 0.18203(18) 0.55901(9) 0.0560(7) Uani 1 1 d . . . . .
C02C C 0.09877(10) 0.7275(2) 0.16585(8) 0.0526(6) Uani 1 1 d . . . . .
H02R H 0.0611 0.6981 0.1519 0.079 Uiso 1 1 calc GR . . . .
H02S H 0.1200 0.7358 0.1433 0.079 Uiso 1 1 calc GR . . . .
H02T H 0.0934 0.7917 0.1785 0.079 Uiso 1 1 calc GR . . . .
C02D C 0.42858(11) 0.23929(18) 0.29735(8) 0.0513(6) Uani 1 1 d . . . . .
H02U H 0.4644 0.2754 0.2994 0.077 Uiso 1 1 calc GR . . . .
H02V H 0.4127 0.2157 0.2667 0.077 Uiso 1 1 calc GR . . . .
H02W H 0.4366 0.1831 0.3178 0.077 Uiso 1 1 calc GR . . . .
C02E C 0.36895(11) 0.39660(18) 0.27703(8) 0.0482(5) Uani 1 1 d . . . . .
H02X H 0.3419 0.4407 0.2859 0.072 Uiso 1 1 calc GR . . . .
H02Y H 0.3513 0.3715 0.2469 0.072 Uiso 1 1 calc GR . . . .
HG H 0.4042 0.4328 0.2773 0.072 Uiso 1 1 calc GR . . . .
C02F C 0.11465(14) 0.0871(2) 0.54258(11) 0.0658(8) Uani 1 1 d . . . . .
H02Z H 0.1338 0.0299 0.5567 0.079 Uiso 1 1 calc R . . . .
C02G C 0.06616(13) 0.0776(2) 0.50554(12) 0.0724(9) Uani 1 1 d . . . . .
H02 H 0.0530 0.0139 0.4950 0.087 Uiso 1 1 calc R . . . .
C02H C 0.40668(10) 0.3566(3) 0.52233(8) 0.0624(8) Uani 1 1 d . . . . .
H8AA H 0.4487 0.3570 0.5339 0.094 Uiso 1 1 calc GR . . . .
HH H 0.3896 0.3282 0.5447 0.094 Uiso 1 1 calc GR . . . .
HI H 0.3928 0.4242 0.5157 0.094 Uiso 1 1 calc GR . . . .
C02I C 0.05551(10) 0.2585(2) 0.49909(10) 0.0574(7) Uani 1 1 d . . . . .
C02J C 0.18748(16) 0.19061(19) 0.60087(8) 0.0673(8) Uani 1 1 d . . . . .
H9AA H 0.2072 0.2537 0.5974 0.081 Uiso 0.736(19) 1 calc R . P B 1
HJ H 0.2057 0.2570 0.6022 0.081 Uiso 0.264(19) 1 calc R . P B 2
C02K C 0.16666(15) 0.20882(18) 0.26345(8) 0.0664(8) Uani 1 1 d . . . . .
H0BA H 0.2012 0.1693 0.2762 0.100 Uiso 1 1 calc GR . . . .
HK H 0.1736 0.2525 0.2404 0.100 Uiso 1 1 calc GR . . . .
HL H 0.1342 0.1651 0.2502 0.100 Uiso 1 1 calc GR . . . .
C02L C 0.02027(11) 0.3471(2) 0.47524(10) 0.0642(8) Uani 1 1 d . . . . .
H1BA H 0.0378 0.4084 0.4911 0.077 Uiso 1 1 calc R . . . .
C02M C 0.41006(12) 0.1853(2) 0.48825(10) 0.0655(7) Uani 1 1 d . . . . .
H2BA H 0.3958 0.1459 0.4611 0.098 Uiso 1 1 calc GR . . . .
HM H 0.3953 0.1581 0.5121 0.098 Uiso 1 1 calc GR . . . .
HN H 0.4523 0.1838 0.4975 0.098 Uiso 1 1 calc GR . . . .
C02N C 0.02095(10) 0.3558(3) 0.42539(10) 0.0703(9) Uani 1 1 d . . . . .
H3BA H 0.0608 0.3628 0.4238 0.105 Uiso 1 1 calc GR . . . .
HO H -0.0014 0.4136 0.4119 0.105 Uiso 1 1 calc GR . . . .
HP H 0.0039 0.2965 0.4092 0.105 Uiso 1 1 calc GR . . . .
C02O C 0.3557(3) 0.3068(5) 0.6303(3) 0.0409(14) Uani 0.72(2) 1 d . . P A 1
H4BA H 0.3417 0.2876 0.5989 0.061 Uiso 0.72(2) 1 calc GR . P A 1
HQ H 0.3539 0.2500 0.6493 0.061 Uiso 0.72(2) 1 calc GR . P A 1
HR H 0.3957 0.3296 0.6364 0.061 Uiso 0.72(2) 1 calc GR . P A 1
C02P C 0.03708(12) 0.1605(2) 0.48410(12) 0.0716(9) Uani 1 1 d . . . . .
H5BA H 0.0045 0.1521 0.4592 0.086 Uiso 1 1 calc R . . . .
C02R C -0.04516(12) 0.3430(3) 0.47643(14) 0.0881(11) Uani 1 1 d . . . . .
H6BA H -0.0640 0.2856 0.4595 0.132 Uiso 1 1 calc GR . . . .
HS H -0.0650 0.4031 0.4630 0.132 Uiso 1 1 calc GR . . . .
HT H -0.0469 0.3378 0.5074 0.132 Uiso 1 1 calc GR . . . .
C02S C 0.04488(15) 0.3662(3) 0.59273(13) 0.0961(14) Uani 1 1 d . . . . .
H7BA H 0.0147 0.3853 0.5660 0.144 Uiso 1 1 calc GR . . . .
HU H 0.0361 0.3937 0.6193 0.144 Uiso 1 1 calc GR . . . .
HV H 0.0466 0.2943 0.5950 0.144 Uiso 1 1 calc GR . . . .
C02T C 0.3371(6) 0.4144(5) 0.69199(18) 0.075(3) Uani 0.72(2) 1 d . . P A 1
H8BA H 0.3782 0.4313 0.7006 0.112 Uiso 0.72(2) 1 calc GR . P A 1
HW H 0.3309 0.3562 0.7086 0.112 Uiso 0.72(2) 1 calc GR . P A 1
HX H 0.3149 0.4698 0.6988 0.112 Uiso 0.72(2) 1 calc GR . P A 1
C02V C 0.48306(16) 0.9483(3) 0.26353(15) 0.1005(13) Uani 1 1 d . . . . .
H9BA H 0.4737 0.8900 0.2444 0.151 Uiso 1 1 calc GR . . . .
HY H 0.5020 0.9974 0.2493 0.151 Uiso 1 1 calc GR . . . .
HZ H 0.4476 0.9762 0.2680 0.151 Uiso 1 1 calc GR . . . .
C02W C 0.5345(2) 0.9988(3) 0.3418(2) 0.129(2) Uani 1 1 d . . . . .
H0CA H 0.4970 1.0212 0.3457 0.155 Uiso 1 1 calc R . . . .
H3CA H 0.5515 1.0550 0.3296 0.155 Uiso 1 1 calc R . . . .
C02X C 0.5733(2) 0.9755(4) 0.38727(19) 0.1226(16) Uani 1 1 d . . . . .
H1CA H 0.6096 0.9476 0.3833 0.147 Uiso 1 1 calc R . . . .
H4CA H 0.5547 0.9235 0.4007 0.147 Uiso 1 1 calc R . . . .
C02Y C 0.5229(3) 0.9195(4) 0.3080(2) 0.1278(18) Uani 1 1 d . . . . .
H2CA H 0.5059 0.8628 0.3199 0.153 Uiso 1 1 calc R . . . .
H5CA H 0.5600 0.8976 0.3033 0.153 Uiso 1 1 calc R . . . .
C1 C 0.5894(3) 1.0624(4) 0.4213(3) 0.176(3) Uani 1 1 d . . . . .
H1A H 0.6172 1.0377 0.4488 0.211 Uiso 1 1 calc R . . . .
H1B H 0.6093 1.1137 0.4084 0.211 Uiso 1 1 calc R . . . .
C2 C 0.5412(3) 1.1086(5) 0.4340(3) 0.165(3) Uani 1 1 d . . . . .
H2A H 0.5130 1.1328 0.4071 0.247 Uiso 1 1 calc GR . . . .
H2B H 0.5556 1.1639 0.4542 0.247 Uiso 1 1 calc GR . . . .
H2C H 0.5229 1.0602 0.4490 0.247 Uiso 1 1 calc GR . . . .
C0AA C 0.3068(11) 0.4005(18) 0.6879(8) 0.072(6) Uani 0.28(2) 1 d . . P A 2
H0AB H 0.3396 0.4342 0.7081 0.108 Uiso 0.28(2) 1 calc GR . P A 2
H0AC H 0.3029 0.3345 0.6994 0.108 Uiso 0.28(2) 1 calc GR . P A 2
H0AD H 0.2715 0.4381 0.6858 0.108 Uiso 0.28(2) 1 calc GR . P A 2
C1AA C 0.3623(13) 0.316(2) 0.6438(9) 0.085(8) Uani 0.28(2) 1 d . . P A 2
H1AB H 0.3714 0.3101 0.6151 0.127 Uiso 0.28(2) 1 calc GR . P A 2
H1AC H 0.3484 0.2526 0.6517 0.127 Uiso 0.28(2) 1 calc GR . P A 2
H1AD H 0.3971 0.3351 0.6670 0.127 Uiso 0.28(2) 1 calc GR . P A 2
C2AA C 0.23313(16) 0.1087(2) 0.60469(9) 0.0766(9) Uani 1 1 d . . . . .
H2AB H 0.2163 0.0450 0.6089 0.115 Uiso 1 1 calc GR . . . .
H2AC H 0.2662 0.1222 0.6303 0.115 Uiso 1 1 calc GR . . . .
H2AD H 0.2458 0.1070 0.5773 0.115 Uiso 1 1 calc GR . . . .
C3AA C 0.1744(6) 0.1966(5) 0.6466(2) 0.079(2) Uani 0.736(19) 1 d . U P B 1
H3AB H 0.1527 0.2570 0.6481 0.118 Uiso 0.736(19) 1 calc GR . P B 1
H3AC H 0.2106 0.1973 0.6704 0.118 Uiso 0.736(19) 1 calc GR . P B 1
H3AD H 0.1514 0.1394 0.6504 0.118 Uiso 0.736(19) 1 calc GR . P B 1
C3AB C 0.1423(14) 0.1856(15) 0.6371(7) 0.078(3) Uani 0.264(19) 1 d . U P B 2
H3AE H 0.1169 0.2432 0.6321 0.117 Uiso 0.264(19) 1 calc GR . P B 2
H3AF H 0.1660 0.1854 0.6682 0.117 Uiso 0.264(19) 1 calc GR . P B 2
H3AG H 0.1190 0.1255 0.6312 0.117 Uiso 0.264(19) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni01 P002 2.2848(4) . ?
Ni01 P003 2.2657(4) . ?
Ni01 P005 2.2673(4) . ?
Ni01 P009 2.2922(4) . ?
Ni01 C00J 1.9762(15) . ?
P002 P003 2.2749(5) . ?
P002 P004 2.2603(5) . ?
P002 P006 2.2606(5) . ?
P003 P004 2.2450(5) . ?
P003 P006 2.2714(5) . ?
P004 Si00 2.2476(5) . ?
P005 P008 2.2510(5) . ?
P005 P009 2.2686(5) . ?
P005 P00A 2.2723(5) . ?
P006 Si00 2.2455(5) . ?
Si00 N00C 1.7414(13) . ?
Si00 N00F 1.7443(13) . ?
P008 P009 2.2651(6) . ?
P008 Si1 2.2513(6) . ?
P009 P00A 2.2566(6) . ?
P00A Si1 2.2422(6) . ?
Si1 N00G 1.7382(14) . ?
Si1 N00U 1.7361(15) . ?
N00C C00H 1.4153(19) . ?
N00C C00I 1.4527(19) . ?
N00D C00J 1.376(2) . ?
N00D C00K 1.438(2) . ?
N00D C00Q 1.390(2) . ?
N00E C00J 1.373(2) . ?
N00E C00P 1.442(2) . ?
N00E C011 1.382(2) . ?
N00F C00N 1.4501(19) . ?
N00F C00Z 1.408(2) . ?
N00G C00W 1.446(2) . ?
N00G C015 1.412(2) . ?
C00H C00L 1.413(2) . ?
C00H C00O 1.407(2) . ?
C00I C00R 1.410(2) . ?
C00I C013 1.409(2) . ?
C00K C00Y 1.402(2) . ?
C00K C014 1.401(2) . ?
C00L H00L 0.9300 . ?
C00L C00Z 1.385(2) . ?
C00M C00P 1.399(2) . ?
C00M C010 1.519(2) . ?
C00M C01N 1.394(2) . ?
C00N C00T 1.409(2) . ?
C00N C00X 1.403(2) . ?
C00O H00A 0.9300 . ?
C00O H00B 0.9300 . ?
C00P C00S 1.407(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.337(3) . ?
C00R C00V 1.520(2) . ?
C00R C017 1.400(2) . ?
C00S C01C 1.514(3) . ?
C00S C01P 1.392(3) . ?
C00T C018 1.522(2) . ?
C00T C019 1.396(2) . ?
N00U C026 1.455(3) . ?
N00U C02A 1.417(2) . ?
C00V H00V 0.9800 . ?
C00V C01O 1.534(3) . ?
C00V C025 1.535(3) . ?
C00W C016 1.406(2) . ?
C00W C01Q 1.406(2) . ?
C00X C012 1.398(2) . ?
C00X C01H 1.522(2) . ?
C00Y C01E 1.514(3) . ?
C00Y C01X 1.393(3) . ?
C00Z C029 1.443(2) . ?
C010 H010 0.9800 . ?
C010 C01D 1.526(2) . ?
C010 C01J 1.538(2) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01A 1.377(3) . ?
C013 C01K 1.527(2) . ?
C013 C01L 1.398(2) . ?
C014 C01F 1.518(3) . ?
C014 C01W 1.394(3) . ?
C015 C01U 1.425(3) . ?
C015 C023 1.370(3) . ?
C016 C01I 1.519(2) . ?
C016 C01S 1.396(2) . ?
C017 H017 0.9300 . ?
C017 C01B 1.378(3) . ?
C018 H018 0.9800 . ?
C018 C01M 1.521(3) . ?
C018 C02C 1.537(3) . ?
C019 H019 0.9300 . ?
C019 C01A 1.384(3) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01L 1.382(3) . ?
C01C H01C 0.9800 . ?
C01C C028 1.529(3) . ?
C01C C02K 1.518(3) . ?
C01D H01D 0.9600 . ?
C01D H01E 0.9600 . ?
C01D H01F 0.9600 . ?
C01E H01G 0.9800 . ?
C01E C02H 1.528(3) . ?
C01E C02M 1.528(4) . ?
C01F H01H 0.9800 . ?
C01F C02D 1.533(3) . ?
C01F C02E 1.522(3) . ?
C01G H01I 0.9600 . ?
C01G H01J 0.9600 . ?
C01G H01K 0.9600 . ?
C01G C01H 1.525(3) . ?
C01H H01L 0.9800 . ?
C01H C01Y 1.546(3) . ?
C01I H01M 0.9800 . ?
C01I C021 1.525(3) . ?
C01I C024 1.531(3) . ?
C01J H01N 0.9600 . ?
C01J H01O 0.9600 . ?
C01J H01P 0.9600 . ?
C01K H01Q 0.9800 . ?
C01K C01T 1.530(3) . ?
C01K C01V 1.528(3) . ?
C01L H01R 0.9300 . ?
C01M H01S 0.9600 . ?
C01M H01T 0.9600 . ?
C01M H01U 0.9600 . ?
C01N H01V 0.9300 . ?
C01N C027 1.380(3) . ?
C01O H01W 0.9600 . ?
C01O H01X 0.9600 . ?
C01O H01Y 0.9600 . ?
C01P H01Z 0.9300 . ?
C01P C027 1.380(3) . ?
C01Q C01R 1.521(3) . ?
C01Q C022 1.396(3) . ?
C01R H01 0.9800 . ?
C01R H 0.9800 . ?
C01R C02O 1.539(7) . ?
C01R C02T 1.541(6) . ?
C01R C0AA 1.533(17) . ?
C01R C1AA 1.46(3) . ?
C01S H0AA 0.9300 . ?
C01S C020 1.376(3) . ?
C01T H1AA 0.9600 . ?
C01T HA 0.9600 . ?
C01T HB 0.9600 . ?
C01U H2AA 0.9300 . ?
C01U C02A 1.358(3) . ?
C01V H3AA 0.9600 . ?
C01V HC 0.9600 . ?
C01V HD 0.9600 . ?
C01W H4AA 0.9300 . ?
C01W C01Z 1.375(3) . ?
C01X H5AA 0.9300 . ?
C01X C01Z 1.378(3) . ?
C01Y H6AA 0.9600 . ?
C01Y HE 0.9600 . ?
C01Y HF 0.9600 . ?
C01Z H7AA 0.9300 . ?
C020 H020 0.9300 . ?
C020 C022 1.376(3) . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 H022 0.9300 . ?
C023 H02D 0.9300 . ?
C023 H02E 0.9300 . ?
C024 H02F 0.9600 . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C025 H02I 0.9600 . ?
C025 H02J 0.9600 . ?
C025 H02K 0.9600 . ?
C026 C02B 1.410(4) . ?
C026 C02I 1.403(4) . ?
C027 H027 0.9300 . ?
C028 H02L 0.9600 . ?
C028 H02M 0.9600 . ?
C028 H02N 0.9600 . ?
C029 H02O 0.9600 . ?
C029 H02P 0.9600 . ?
C029 H02Q 0.9600 . ?
C02A C02S 1.472(3) . ?
C02B C02F 1.397(3) . ?
C02B C02J 1.521(4) . ?
C02C H02R 0.9600 . ?
C02C H02S 0.9600 . ?
C02C H02T 0.9600 . ?
C02D H02U 0.9600 . ?
C02D H02V 0.9600 . ?
C02D H02W 0.9600 . ?
C02E H02X 0.9600 . ?
C02E H02Y 0.9600 . ?
C02E HG 0.9600 . ?
C02F H02Z 0.9300 . ?
C02F C02G 1.379(5) . ?
C02G H02 0.9300 . ?
C02G C02P 1.369(5) . ?
C02H H8AA 0.9600 . ?
C02H HH 0.9600 . ?
C02H HI 0.9600 . ?
C02I C02L 1.512(4) . ?
C02I C02P 1.411(3) . ?
C02J H9AA 0.9800 . ?
C02J HJ 0.9800 . ?
C02J C2AA 1.516(5) . ?
C02J C3AA 1.510(6) . ?
C02J C3AB 1.73(2) . ?
C02K H0BA 0.9600 . ?
C02K HK 0.9600 . ?
C02K HL 0.9600 . ?
C02L H1BA 0.9800 . ?
C02L C02N 1.529(4) . ?
C02L C02R 1.557(3) . ?
C02M H2BA 0.9600 . ?
C02M HM 0.9600 . ?
C02M HN 0.9600 . ?
C02N H3BA 0.9600 . ?
C02N HO 0.9600 . ?
C02N HP 0.9600 . ?
C02O H4BA 0.9600 . ?
C02O HQ 0.9600 . ?
C02O HR 0.9600 . ?
C02P H5BA 0.9300 . ?
C02R H6BA 0.9600 . ?
C02R HS 0.9600 . ?
C02R HT 0.9600 . ?
C02S H7BA 0.9600 . ?
C02S HU 0.9600 . ?
C02S HV 0.9600 . ?
C02T H8BA 0.9600 . ?
C02T HW 0.9600 . ?
C02T HX 0.9600 . ?
C02V H9BA 0.9600 . ?
C02V HY 0.9600 . ?
C02V HZ 0.9600 . ?
C02V C02Y 1.475(6) . ?
C02W H0CA 0.9700 . ?
C02W H3CA 0.9700 . ?
C02W C02X 1.472(7) . ?
C02W C02Y 1.449(7) . ?
C02X H1CA 0.9700 . ?
C02X H4CA 0.9700 . ?
C02X C1 1.532(8) . ?
C02Y H2CA 0.9700 . ?
C02Y H5CA 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.435(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA H0AD 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C2AA H2AD 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C3AA H3AD 0.9600 . ?
C3AB H3AE 0.9600 . ?
C3AB H3AF 0.9600 . ?
C3AB H3AG 0.9600 . ?

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
P002 Ni01 P009 149.918(18) . . ?
P003 Ni01 P002 59.989(14) . . ?
P003 Ni01 P005 99.090(17) . . ?
P003 Ni01 P009 99.857(17) . . ?
P005 Ni01 P002 99.237(16) . . ?
P005 Ni01 P009 59.673(15) . . ?
C00J Ni01 P002 104.21(4) . . ?
C00J Ni01 P003 128.92(4) . . ?
C00J Ni01 P005 131.99(4) . . ?
C00J Ni01 P009 105.87(5) . . ?
P003 P002 Ni01 59.589(14) . . ?
P004 P002 Ni01 99.033(18) . . ?
P004 P002 P003 59.341(16) . . ?
P004 P002 P006 86.850(18) . . ?
P006 P002 Ni01 103.479(19) . . ?
P006 P002 P003 60.105(16) . . ?
Ni01 P003 P002 60.422(14) . . ?
Ni01 P003 P006 103.747(19) . . ?
P004 P003 Ni01 100.063(18) . . ?
P004 P003 P002 60.006(16) . . ?
P004 P003 P006 86.956(18) . . ?
P006 P003 P002 59.635(16) . . ?
P003 P004 P002 60.653(16) . . ?
P003 P004 Si00 84.879(19) . . ?
Si00 P004 P002 84.139(18) . . ?
Ni01 P005 P009 60.710(15) . . ?
Ni01 P005 P00A 103.379(19) . . ?
P008 P005 Ni01 101.050(19) . . ?
P008 P005 P009 60.154(18) . . ?
P008 P005 P00A 86.90(2) . . ?
P009 P005 P00A 59.596(18) . . ?
P002 P006 P003 60.260(16) . . ?
Si00 P006 P002 84.179(18) . . ?
Si00 P006 P003 84.313(18) . . ?
P006 Si00 P004 87.524(19) . . ?
N00C Si00 P004 115.99(5) . . ?
N00C Si00 P006 118.61(5) . . ?
N00C Si00 N00F 102.92(6) . . ?
N00F Si00 P004 117.09(5) . . ?
N00F Si00 P006 115.29(5) . . ?
P005 P008 P009 60.308(17) . . ?
P005 P008 Si1 84.12(2) . . ?
Si1 P008 P009 84.60(2) . . ?
P005 P009 Ni01 59.617(15) . . ?
P008 P009 Ni01 99.863(19) . . ?
P008 P009 P005 59.537(17) . . ?
P00A P009 Ni01 103.08(2) . . ?
P00A P009 P005 60.285(17) . . ?
P00A P009 P008 86.94(2) . . ?
P009 P00A P005 60.119(17) . . ?
Si1 P00A P005 83.84(2) . . ?
Si1 P00A P009 85.01(2) . . ?
P00A Si1 P008 87.63(2) . . ?
N00G Si1 P008 117.63(5) . . ?
N00G Si1 P00A 115.45(5) . . ?
N00U Si1 P008 116.56(7) . . ?
N00U Si1 P00A 117.77(6) . . ?
N00U Si1 N00G 102.50(7) . . ?
C00H N00C Si00 123.68(10) . . ?
C00H N00C C00I 116.04(12) . . ?
C00I N00C Si00 120.18(10) . . ?
C00J N00D C00K 126.01(13) . . ?
C00J N00D C00Q 111.83(13) . . ?
C00Q N00D C00K 122.04(13) . . ?
C00J N00E C00P 125.10(13) . . ?
C00J N00E C011 112.24(13) . . ?
C011 N00E C00P 121.96(13) . . ?
C00N N00F Si00 117.17(10) . . ?
C00Z N00F Si00 123.37(11) . . ?
C00Z N00F C00N 119.20(12) . . ?
C00W N00G Si1 118.32(10) . . ?
C015 N00G Si1 124.88(12) . . ?
C015 N00G C00W 116.80(13) . . ?
C00L C00H N00C 119.46(13) . . ?
C00O C00H N00C 120.45(13) . . ?
C00O C00H C00L 120.09(14) . . ?
C00R C00I N00C 120.39(14) . . ?
C013 C00I N00C 118.14(14) . . ?
C013 C00I C00R 121.38(14) . . ?
N00D C00J Ni01 129.54(11) . . ?
N00E C00J Ni01 128.17(11) . . ?
N00E C00J N00D 102.27(13) . . ?
C00Y C00K N00D 119.22(15) . . ?
C014 C00K N00D 118.11(15) . . ?
C014 C00K C00Y 122.64(16) . . ?
C00H C00L H00L 115.8 . . ?
C00Z C00L C00H 128.30(14) . . ?
C00Z C00L H00L 115.8 . . ?
C00P C00M C010 122.67(15) . . ?
C01N C00M C00P 117.41(16) . . ?
C01N C00M C010 119.91(16) . . ?
C00T C00N N00F 118.49(14) . . ?
C00X C00N N00F 120.36(14) . . ?
C00X C00N C00T 121.14(14) . . ?
C00H C00O H00A 120.0 . . ?
C00H C00O H00B 120.0 . . ?
H00A C00O H00B 120.0 . . ?
C00M C00P N00E 117.36(14) . . ?
C00M C00P C00S 122.85(15) . . ?
C00S C00P N00E 119.78(15) . . ?
N00D C00Q H00Q 126.6 . . ?
C011 C00Q N00D 106.79(14) . . ?
C011 C00Q H00Q 126.6 . . ?
C00I C00R C00V 123.47(14) . . ?
C017 C00R C00I 117.66(16) . . ?
C017 C00R C00V 118.79(15) . . ?
C00P C00S C01C 121.35(17) . . ?
C01P C00S C00P 116.95(17) . . ?
C01P C00S C01C 121.67(17) . . ?
C00N C00T C018 122.47(15) . . ?
C019 C00T C00N 118.35(15) . . ?
C019 C00T C018 118.98(15) . . ?
C026 N00U Si1 119.92(12) . . ?
C02A N00U Si1 121.69(13) . . ?
C02A N00U C026 117.74(15) . . ?
C00R C00V H00V 107.8 . . ?
C00R C00V C01O 112.85(15) . . ?
C00R C00V C025 111.09(16) . . ?
C01O C00V H00V 107.8 . . ?
C01O C00V C025 109.29(15) . . ?
C025 C00V H00V 107.8 . . ?
C016 C00W N00G 119.42(15) . . ?
C016 C00W C01Q 121.47(16) . . ?
C01Q C00W N00G 119.10(15) . . ?
C00N C00X C01H 123.31(14) . . ?
C012 C00X C00N 117.82(15) . . ?
C012 C00X C01H 118.73(15) . . ?
C00K C00Y C01E 121.62(16) . . ?
C01X C00Y C00K 117.09(17) . . ?
C01X C00Y C01E 121.24(17) . . ?
N00F C00Z C029 119.58(15) . . ?
C00L C00Z N00F 120.62(14) . . ?
C00L C00Z C029 119.77(15) . . ?
C00M C010 H010 108.0 . . ?
C00M C010 C01D 112.64(15) . . ?
C00M C010 C01J 110.26(14) . . ?
C01D C010 H010 108.0 . . ?
C01D C010 C01J 109.93(14) . . ?
C01J C010 H010 108.0 . . ?
N00E C011 H011 126.6 . . ?
C00Q C011 N00E 106.88(14) . . ?
C00Q C011 H011 126.6 . . ?
C00X C012 H012 119.2 . . ?
C01A C012 C00X 121.67(16) . . ?
C01A C012 H012 119.2 . . ?
C00I C013 C01K 123.35(14) . . ?
C01L C013 C00I 118.15(16) . . ?
C01L C013 C01K 118.40(15) . . ?
C00K C014 C01F 123.41(15) . . ?
C01W C014 C00K 117.23(17) . . ?
C01W C014 C01F 119.33(17) . . ?
N00G C015 C01U 118.01(16) . . ?
C023 C015 N00G 121.97(16) . . ?
C023 C015 C01U 120.01(16) . . ?
C00W C016 C01I 122.83(15) . . ?
C01S C016 C00W 117.78(17) . . ?
C01S C016 C01I 119.34(16) . . ?
C00R C017 H017 119.2 . . ?
C01B C017 C00R 121.64(17) . . ?
C01B C017 H017 119.2 . . ?
C00T C018 H018 108.4 . . ?
C00T C018 C02C 108.98(15) . . ?
C01M C018 C00T 113.69(16) . . ?
C01M C018 H018 108.4 . . ?
C01M C018 C02C 108.82(18) . . ?
C02C C018 H018 108.4 . . ?
C00T C019 H019 119.6 . . ?
C01A C019 C00T 120.89(16) . . ?
C01A C019 H019 119.6 . . ?
C012 C01A C019 119.85(16) . . ?
C012 C01A H01A 120.1 . . ?
C019 C01A H01A 120.1 . . ?
C017 C01B H01B 120.0 . . ?
C017 C01B C01L 119.99(16) . . ?
C01L C01B H01B 120.0 . . ?
C00S C01C H01C 107.5 . . ?
C00S C01C C028 113.6(2) . . ?
C00S C01C C02K 110.54(16) . . ?
C028 C01C H01C 107.5 . . ?
C02K C01C H01C 107.5 . . ?
C02K C01C C028 109.83(19) . . ?
C010 C01D H01D 109.5 . . ?
C010 C01D H01E 109.5 . . ?
C010 C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
C00Y C01E H01G 107.4 . . ?
C00Y C01E C02H 112.9(2) . . ?
C00Y C01E C02M 110.74(18) . . ?
C02H C01E H01G 107.4 . . ?
C02H C01E C02M 110.8(2) . . ?
C02M C01E H01G 107.4 . . ?
C014 C01F H01H 108.1 . . ?
C014 C01F C02D 110.12(17) . . ?
C014 C01F C02E 112.18(17) . . ?
C02D C01F H01H 108.1 . . ?
C02E C01F H01H 108.1 . . ?
C02E C01F C02D 110.24(17) . . ?
H01I C01G H01J 109.5 . . ?
H01I C01G H01K 109.5 . . ?
H01J C01G H01K 109.5 . . ?
C01H C01G H01I 109.5 . . ?
C01H C01G H01J 109.5 . . ?
C01H C01G H01K 109.5 . . ?
C00X C01H C01G 112.81(15) . . ?
C00X C01H H01L 108.4 . . ?
C00X C01H C01Y 109.61(15) . . ?
C01G C01H H01L 108.4 . . ?
C01G C01H C01Y 109.06(16) . . ?
C01Y C01H H01L 108.4 . . ?
C016 C01I H01M 108.2 . . ?
C016 C01I C021 112.68(16) . . ?
C016 C01I C024 110.81(15) . . ?
C021 C01I H01M 108.2 . . ?
C021 C01I C024 108.69(16) . . ?
C024 C01I H01M 108.2 . . ?
C010 C01J H01N 109.5 . . ?
C010 C01J H01O 109.5 . . ?
C010 C01J H01P 109.5 . . ?
H01N C01J H01O 109.5 . . ?
H01N C01J H01P 109.5 . . ?
H01O C01J H01P 109.5 . . ?
C013 C01K H01Q 108.0 . . ?
C013 C01K C01T 110.91(15) . . ?
C013 C01K C01V 112.40(15) . . ?
C01T C01K H01Q 108.0 . . ?
C01V C01K H01Q 108.0 . . ?
C01V C01K C01T 109.39(15) . . ?
C013 C01L H01R 119.4 . . ?
C01B C01L C013 121.14(17) . . ?
C01B C01L H01R 119.4 . . ?
C018 C01M H01S 109.5 . . ?
C018 C01M H01T 109.5 . . ?
C018 C01M H01U 109.5 . . ?
H01S C01M H01T 109.5 . . ?
H01S C01M H01U 109.5 . . ?
H01T C01M H01U 109.5 . . ?
C00M C01N H01V 119.6 . . ?
C027 C01N C00M 120.88(18) . . ?
C027 C01N H01V 119.6 . . ?
C00V C01O H01W 109.5 . . ?
C00V C01O H01X 109.5 . . ?
C00V C01O H01Y 109.5 . . ?
H01W C01O H01X 109.5 . . ?
H01W C01O H01Y 109.5 . . ?
H01X C01O H01Y 109.5 . . ?
C00S C01P H01Z 119.4 . . ?
C027 C01P C00S 121.23(18) . . ?
C027 C01P H01Z 119.4 . . ?
C00W C01Q C01R 121.94(17) . . ?
C022 C01Q C00W 117.84(18) . . ?
C022 C01Q C01R 120.09(17) . . ?
C01Q C01R H01 109.0 . . ?
C01Q C01R H 104.0 . . ?
C01Q C01R C02O 113.8(3) . . ?
C01Q C01R C02T 107.8(3) . . ?
C01Q C01R C0AA 117.5(9) . . ?
C02O C01R H01 109.0 . . ?
C02O C01R C02T 108.2(4) . . ?
C02T C01R H01 109.0 . . ?
C0AA C01R H 104.0 . . ?
C1AA C01R C01Q 118.8(10) . . ?
C1AA C01R H 104.0 . . ?
C1AA C01R C0AA 106.6(10) . . ?
C016 C01S H0AA 119.3 . . ?
C020 C01S C016 121.31(19) . . ?
C020 C01S H0AA 119.3 . . ?
C01K C01T H1AA 109.5 . . ?
C01K C01T HA 109.5 . . ?
C01K C01T HB 109.5 . . ?
H1AA C01T HA 109.5 . . ?
H1AA C01T HB 109.5 . . ?
HA C01T HB 109.5 . . ?
C015 C01U H2AA 116.0 . . ?
C02A C01U C015 127.95(17) . . ?
C02A C01U H2AA 116.0 . . ?
C01K C01V H3AA 109.5 . . ?
C01K C01V HC 109.5 . . ?
C01K C01V HD 109.5 . . ?
H3AA C01V HC 109.5 . . ?
H3AA C01V HD 109.5 . . ?
HC C01V HD 109.5 . . ?
C014 C01W H4AA 119.3 . . ?
C01Z C01W C014 121.33(19) . . ?
C01Z C01W H4AA 119.3 . . ?
C00Y C01X H5AA 119.3 . . ?
C01Z C01X C00Y 121.43(19) . . ?
C01Z C01X H5AA 119.3 . . ?
C01H C01Y H6AA 109.5 . . ?
C01H C01Y HE 109.5 . . ?
C01H C01Y HF 109.5 . . ?
H6AA C01Y HE 109.5 . . ?
H6AA C01Y HF 109.5 . . ?
HE C01Y HF 109.5 . . ?
C01W C01Z C01X 120.19(18) . . ?
C01W C01Z H7AA 119.9 . . ?
C01X C01Z H7AA 119.9 . . ?
C01S C020 H020 119.9 . . ?
C022 C020 C01S 120.21(18) . . ?
C022 C020 H020 119.9 . . ?
C01I C021 H02A 109.5 . . ?
C01I C021 H02B 109.5 . . ?
C01I C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01Q C022 H022 119.4 . . ?
C020 C022 C01Q 121.25(19) . . ?
C020 C022 H022 119.4 . . ?
C015 C023 H02D 120.0 . . ?
C015 C023 H02E 120.0 . . ?
H02D C023 H02E 120.0 . . ?
C01I C024 H02F 109.5 . . ?
C01I C024 H02G 109.5 . . ?
C01I C024 H02H 109.5 . . ?
H02F C024 H02G 109.5 . . ?
H02F C024 H02H 109.5 . . ?
H02G C024 H02H 109.5 . . ?
C00V C025 H02I 109.5 . . ?
C00V C025 H02J 109.5 . . ?
C00V C025 H02K 109.5 . . ?
H02I C025 H02J 109.5 . . ?
H02I C025 H02K 109.5 . . ?
H02J C025 H02K 109.5 . . ?
C02B C026 N00U 118.1(2) . . ?
C02I C026 N00U 119.9(2) . . ?
C02I C026 C02B 121.9(2) . . ?
C01N C027 H027 119.7 . . ?
C01P C027 C01N 120.62(18) . . ?
C01P C027 H027 119.7 . . ?
C01C C028 H02L 109.5 . . ?
C01C C028 H02M 109.5 . . ?
C01C C028 H02N 109.5 . . ?
H02L C028 H02M 109.5 . . ?
H02L C028 H02N 109.5 . . ?
H02M C028 H02N 109.5 . . ?
C00Z C029 H02O 109.5 . . ?
C00Z C029 H02P 109.5 . . ?
C00Z C029 H02Q 109.5 . . ?
H02O C029 H02P 109.5 . . ?
H02O C029 H02Q 109.5 . . ?
H02P C029 H02Q 109.5 . . ?
N00U C02A C02S 117.96(19) . . ?
C01U C02A N00U 122.09(17) . . ?
C01U C02A C02S 119.94(19) . . ?
C026 C02B C02J 122.3(2) . . ?
C02F C02B C026 118.2(3) . . ?
C02F C02B C02J 119.5(3) . . ?
C018 C02C H02R 109.5 . . ?
C018 C02C H02S 109.5 . . ?
C018 C02C H02T 109.5 . . ?
H02R C02C H02S 109.5 . . ?
H02R C02C H02T 109.5 . . ?
H02S C02C H02T 109.5 . . ?
C01F C02D H02U 109.5 . . ?
C01F C02D H02V 109.5 . . ?
C01F C02D H02W 109.5 . . ?
H02U C02D H02V 109.5 . . ?
H02U C02D H02W 109.5 . . ?
H02V C02D H02W 109.5 . . ?
C01F C02E H02X 109.5 . . ?
C01F C02E H02Y 109.5 . . ?
C01F C02E HG 109.5 . . ?
H02X C02E H02Y 109.5 . . ?
H02X C02E HG 109.5 . . ?
H02Y C02E HG 109.5 . . ?
C02B C02F H02Z 119.8 . . ?
C02G C02F C02B 120.5(3) . . ?
C02G C02F H02Z 119.8 . . ?
C02F C02G H02 119.5 . . ?
C02P C02G C02F 121.0(2) . . ?
C02P C02G H02 119.5 . . ?
C01E C02H H8AA 109.5 . . ?
C01E C02H HH 109.5 . . ?
C01E C02H HI 109.5 . . ?
H8AA C02H HH 109.5 . . ?
H8AA C02H HI 109.5 . . ?
HH C02H HI 109.5 . . ?
C026 C02I C02L 123.9(2) . . ?
C026 C02I C02P 117.1(3) . . ?
C02P C02I C02L 119.0(3) . . ?
C02B C02J H9AA 106.0 . . ?
C02B C02J HJ 110.5 . . ?
C02B C02J C3AB 91.8(10) . . ?
C2AA C02J C02B 114.2(2) . . ?
C2AA C02J H9AA 106.0 . . ?
C2AA C02J HJ 110.5 . . ?
C2AA C02J C3AB 118.1(8) . . ?
C3AA C02J C02B 117.1(6) . . ?
C3AA C02J H9AA 106.0 . . ?
C3AA C02J C2AA 106.7(4) . . ?
C3AB C02J HJ 110.5 . . ?
C01C C02K H0BA 109.5 . . ?
C01C C02K HK 109.5 . . ?
C01C C02K HL 109.5 . . ?
H0BA C02K HK 109.5 . . ?
H0BA C02K HL 109.5 . . ?
HK C02K HL 109.5 . . ?
C02I C02L H1BA 108.0 . . ?
C02I C02L C02N 112.6(2) . . ?
C02I C02L C02R 112.5(3) . . ?
C02N C02L H1BA 108.0 . . ?
C02N C02L C02R 107.7(3) . . ?
C02R C02L H1BA 108.0 . . ?
C01E C02M H2BA 109.5 . . ?
C01E C02M HM 109.5 . . ?
C01E C02M HN 109.5 . . ?
H2BA C02M HM 109.5 . . ?
H2BA C02M HN 109.5 . . ?
HM C02M HN 109.5 . . ?
C02L C02N H3BA 109.5 . . ?
C02L C02N HO 109.5 . . ?
C02L C02N HP 109.5 . . ?
H3BA C02N HO 109.5 . . ?
H3BA C02N HP 109.5 . . ?
HO C02N HP 109.5 . . ?
C01R C02O H4BA 109.5 . . ?
C01R C02O HQ 109.5 . . ?
C01R C02O HR 109.5 . . ?
H4BA C02O HQ 109.5 . . ?
H4BA C02O HR 109.5 . . ?
HQ C02O HR 109.5 . . ?
C02G C02P C02I 121.3(3) . . ?
C02G C02P H5BA 119.3 . . ?
C02I C02P H5BA 119.3 . . ?
C02L C02R H6BA 109.5 . . ?
C02L C02R HS 109.5 . . ?
C02L C02R HT 109.5 . . ?
H6BA C02R HS 109.5 . . ?
H6BA C02R HT 109.5 . . ?
HS C02R HT 109.5 . . ?
C02A C02S H7BA 109.5 . . ?
C02A C02S HU 109.5 . . ?
C02A C02S HV 109.5 . . ?
H7BA C02S HU 109.5 . . ?
H7BA C02S HV 109.5 . . ?
HU C02S HV 109.5 . . ?
C01R C02T H8BA 109.5 . . ?
C01R C02T HW 109.5 . . ?
C01R C02T HX 109.5 . . ?
H8BA C02T HW 109.5 . . ?
H8BA C02T HX 109.5 . . ?
HW C02T HX 109.5 . . ?
H9BA C02V HY 109.5 . . ?
H9BA C02V HZ 109.5 . . ?
HY C02V HZ 109.5 . . ?
C02Y C02V H9BA 109.5 . . ?
C02Y C02V HY 109.5 . . ?
C02Y C02V HZ 109.5 . . ?
H0CA C02W H3CA 107.2 . . ?
C02X C02W H0CA 107.9 . . ?
C02X C02W H3CA 107.9 . . ?
C02Y C02W H0CA 107.9 . . ?
C02Y C02W H3CA 107.9 . . ?
C02Y C02W C02X 117.8(4) . . ?
C02W C02X H1CA 108.0 . . ?
C02W C02X H4CA 108.0 . . ?
C02W C02X C1 117.1(5) . . ?
H1CA C02X H4CA 107.3 . . ?
C1 C02X H1CA 108.0 . . ?
C1 C02X H4CA 108.0 . . ?
C02V C02Y H2CA 108.6 . . ?
C02V C02Y H5CA 108.6 . . ?
C02W C02Y C02V 114.5(4) . . ?
C02W C02Y H2CA 108.6 . . ?
C02W C02Y H5CA 108.6 . . ?
H2CA C02Y H5CA 107.6 . . ?
C02X C1 H1A 108.3 . . ?
C02X C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 C02X 115.9(5) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01R C0AA H0AB 109.5 . . ?
C01R C0AA H0AC 109.5 . . ?
C01R C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C01R C1AA H1AB 109.5 . . ?
C01R C1AA H1AC 109.5 . . ?
C01R C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C02J C2AA H2AB 109.5 . . ?
C02J C2AA H2AC 109.5 . . ?
C02J C2AA H2AD 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
H2AB C2AA H2AD 109.5 . . ?
H2AC C2AA H2AD 109.5 . . ?
C02J C3AA H3AB 109.5 . . ?
C02J C3AA H3AC 109.5 . . ?
C02J C3AA H3AD 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
H3AB C3AA H3AD 109.5 . . ?
H3AC C3AA H3AD 109.5 . . ?
C02J C3AB H3AE 109.5 . . ?
C02J C3AB H3AF 109.5 . . ?
C02J C3AB H3AG 109.5 . . ?
H3AE C3AB H3AF 109.5 . . ?
H3AE C3AB H3AG 109.5 . . ?
H3AF C3AB H3AG 109.5 . . ?

_olex2_submission_original_sample_id zic297
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.798
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zic223_mp
_database_code_depnum_ccdc_archive 'CCDC 2009285'
loop_
_audit_author_name
_audit_author_address
'Christoph Ziegler'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C79 H104 N6 Ni P8 Si2, C6 H14'
_chemical_formula_sum            'C85 H118 N6 Ni P8 Si2'
_chemical_formula_weight         1586.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C316 H416 N24 Ni4 P32 Si8 '
_chemical_oxdiff_usercomment     'from n-hexane'
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'
Ni Ni -3.0029 0.5091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4813(3)
_cell_length_b                   22.9979(3)
_cell_length_c                   22.0196(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.889(2)
_cell_angle_gamma                90
_cell_volume                     8768.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16410
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.7620
_cell_measurement_theta_min      3.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -3 -14 0.1732
4 -3 -14 0.1748
-8 -11 0 0.0301
-5 0 14 0.1815
5 0 -14 0.1756
-6 -13 0 0.0360
3 0 -14 0.1809
3 -14 0 0.0470
8 -10 1 0.0386
10 0 5 0.0631
11 0 1 0.0183
10 6 0 0.0223
4 14 -1 0.0389
-10 7 -1 0.0214
-11 0 -1 0.0084
-11 2 2 0.0377
-1 15 0 0.0337

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'from n-hexane'
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.027
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
4.2102 -3.2151 -13.5043 0.1126 0.4708 -0.8750
3.9800 -2.5193 -13.7183 0.0646 0.4941 -0.8670
-7.6564 -10.9369 -0.1342 -0.1143 -0.8685 -0.4823
-4.6489 0.0599 13.7093 -0.0162 -0.6339 0.7733
4.6713 -0.0164 -13.7007 0.0163 0.6367 -0.7710
-6.0981 -12.5821 0.2918 0.0683 -0.8672 -0.4932
2.9054 -0.4883 -14.1731 -0.0997 0.5359 -0.8384
2.7567 -14.4680 -0.3018 0.7477 -0.4581 -0.4808
8.0629 -10.2386 0.7495 0.9787 -0.0255 -0.2037
10.1542 0.4831 4.5778 0.7958 0.4324 0.4239
11.1247 -0.2671 0.9007 0.8093 0.5565 0.1877
10.4392 5.7267 -0.4602 0.4978 0.8128 0.3027
4.3756 13.7831 -0.9592 -0.2506 0.8452 0.4720
-9.6664 7.3800 -0.7330 -0.9796 -0.1818 0.0859
-11.1257 0.2725 -0.8945 -0.8095 -0.5565 -0.1871
-11.2601 1.8063 1.5025 -0.8240 -0.5666 0.0092
-0.7058 14.8905 -0.1591 -0.6310 0.5985 0.4936

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41046
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.110
_diffrn_reflns_theta_min         3.591
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  30.00   1.00   17.50    --  -42.68  37.00 -30.00   72
  2  ω    -26.00  36.00   1.00   17.50    --  -42.68  19.00  30.00   62
  3  ω    -26.00  36.00   1.00   17.50    --  -42.68  19.00 -90.00   62
  4  ω     80.00 158.00   1.00   45.00    --  104.13  45.00 -60.00   78
  5  ω     77.00 158.00   1.00   45.00    --  104.13  61.00 120.00   81
  6  ω     23.00 109.00   1.00   45.00    --  104.13 -94.00-120.00   86
  7  ω     80.00 158.00   1.00   45.00    --  104.13  45.00  90.00   78
  8  ω     77.00 158.00   1.00   45.00    --  104.13  61.00   0.00   81
  9  ω     34.00  71.00   1.00   45.00    --  104.13 -61.00 -60.00   37
 10  ω      2.00  57.00   1.00   17.50    --   42.68-125.00 150.00   55
 11  ω     11.00 117.00   1.00   17.50    --   42.68  77.00-120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0699805000
_diffrn_orient_matrix_UB_12      -0.0388165000
_diffrn_orient_matrix_UB_13      0.0227197000
_diffrn_orient_matrix_UB_21      0.0533400000
_diffrn_orient_matrix_UB_22      0.0424168000
_diffrn_orient_matrix_UB_23      -0.0283353000
_diffrn_orient_matrix_UB_31      0.0127893000
_diffrn_orient_matrix_UB_32      0.0344046000
_diffrn_orient_matrix_UB_33      0.0605903000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13805
_reflns_number_total             16774
_reflns_odcompleteness_completeness 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         16774
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.017
_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)+(0.0453P)²+6.2845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_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
 C83-C84 \\sim C84-C85 \\sim C85-C86 \\sim C86-C87 \\sim C87-C82
 with sigma of 0.02
 C83-C85 \\sim C85-C87 \\sim C84-C86 \\sim C86-C82
 with sigma of 0.04
 C81-C88 \\sim C88-C32 \\sim C32-C89 \\sim C89-C90 \\sim C90-C91
 with sigma of 0.02
 C81-C32 \\sim C32-C90 \\sim C88-C89 \\sim C89-C91
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C82: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C81 \\sim C88 \\sim C32 \\sim C89 \\sim C90 \\sim C91: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C83, C84, C85, C86, C87, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, C88, C32, C89, C90, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C83(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C84(0.5) H3A(0.5) H3B(0.5)
 C85(0.5) H4A(0.5) H4B(0.5) C86(0.5) H5A(0.5) H5B(0.5) C87(0.5) H6A(0.5)
 H6B(0.5) C82(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C81(0.5) H1A(0.5) H1B(0.5)
 H1C(0.5) C88(0.5) H8A(0.5) H8B(0.5) C32(0.5) H9A(0.5) H9B(0.5) C89(0.5)
 H10A(0.5) H10B(0.5) C90(0.5) H11A(0.5) H11B(0.5) C91(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5)
6.a Free rotating group:
 C83(C84,C85,C86,C87,C82), C81(C88,C32,C89,C90,C91)
6.b Ternary CH refined with riding coordinates:
 C27(H00X), C45(H017), C54(H018), C16(H01D), C42(H01O), C57(H020), C12(H022),
 C24(H02W)
6.c Secondary CH2 refined with riding coordinates:
 C84(H3A,H3B), C85(H4A,H4B), C86(H5A,H5B), C87(H6A,H6B), C88(H8A,H8B), C32(H9A,
 H9B), C89(H10A,H10B), C90(H11A,H11B)
6.d Me refined with riding coordinates:
 C83(H2A,H2B,H2C)
6.e Aromatic/amide H refined with riding coordinates:
 C33(H00O), C61(H00S), C60(H015), C65(H016), C20(H01G), C67(H01H), C3(H01L),
 C50(H01M), C22(H01N), C75(H01S), C52(H01T), C21(H01Z), C10(H01), C8(H1),
 C74(H15), C38(H3), C9(H4), C51(H5), C39(H027), C40(H02S)
6.f X=CH2 refined with riding coordinates:
 C1(H6,HF)
6.g Idealised Me refined as rotating group:
 C35(H00A,H00B,H00C), C69(H01A,H01B,H2), C71(H01I,H01J,H01K), C80(H01P,H01Q,
 H01R), C29(H01U,H01V,H01W), C55(H01X,H01Y,H), C58(H02A,H02B,H02C), C15(H02D,
 H02E,H02F), C46(H02G,H02H,H02I), C28(H02J,H02K,H02L), C44(H02M,H02N,H02O),
 C26(H02P,H02Q,H02R), C78(H02T,H02U,H02V), C47(H02X,H02Y,HA), C5(H02Z,HB,HC),
 C56(H02,HD,HE), C70(H7,HG,HH), C59(H8,HI,HJ), C43(H9,HK,HL), C13(H10,HM,HN),
 C14(H11,HO,HP), C17(H12,HQ,HR), C25(H13,HS,HT), C77(H14,HU,HV), C82(H7A,H7B,
 H7C), C81(H1A,H1B,H1C), C91(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni01 Ni 0.71531(2) 0.32044(2) 0.56080(2) 0.01938(8) Uani 1 1 d . . . . .
P002 P 0.82593(3) 0.33262(2) 0.62477(2) 0.02146(11) Uani 1 1 d . . . . .
P003 P 0.61571(3) 0.32249(2) 0.61631(2) 0.02096(11) Uani 1 1 d . . . . .
P004 P 0.67853(3) 0.23842(2) 0.60470(2) 0.01976(11) Uani 1 1 d . . . . .
P005 P 0.66256(3) 0.26985(2) 0.69980(2) 0.02148(11) Uani 1 1 d . . . . .
P006 P 0.76108(3) 0.41154(2) 0.58449(2) 0.02224(11) Uani 1 1 d . . . . .
P007 P 0.54970(3) 0.24175(2) 0.58125(2) 0.02235(11) Uani 1 1 d . . . . .
Si00 Si 0.55217(3) 0.21914(2) 0.67998(2) 0.01772(11) Uani 1 1 d . . . . .
P009 P 0.88913(3) 0.40366(2) 0.58053(2) 0.02379(12) Uani 1 1 d . . . . .
Si1 Si 0.90123(3) 0.44431(2) 0.67361(2) 0.01970(12) Uani 1 1 d . . . . .
P00B P 0.78943(3) 0.40108(3) 0.68688(2) 0.02628(12) Uani 1 1 d . . . . .
N00C N 0.56082(10) 0.14551(7) 0.69793(8) 0.0203(3) Uani 1 1 d . . . . .
N00D N 0.73410(11) 0.25775(8) 0.44426(8) 0.0266(4) Uani 1 1 d . . . . .
N00E N 0.66381(11) 0.33334(8) 0.42488(8) 0.0265(4) Uani 1 1 d . . . . .
N00F N 0.47250(10) 0.24086(7) 0.71352(8) 0.0204(3) Uani 1 1 d . . . . .
N00G N 0.90554(11) 0.51948(7) 0.67552(9) 0.0263(4) Uani 1 1 d . . . . .
N00H N 0.97964(10) 0.42358(7) 0.72616(8) 0.0234(4) Uani 1 1 d . . . . .
C00I C 0.52243(12) 0.11958(9) 0.74358(9) 0.0215(4) Uani 1 1 d . . . . .
C00J C 0.70455(13) 0.30399(9) 0.47282(9) 0.0231(4) Uani 1 1 d . . . . .
C00K C 0.59537(13) 0.10558(9) 0.65852(10) 0.0238(4) Uani 1 1 d . . . . .
C00L C 0.78422(13) 0.21445(9) 0.47562(9) 0.0259(5) Uani 1 1 d . . . . .
C00M C 0.43895(13) 0.20676(9) 0.75635(9) 0.0227(4) Uani 1 1 d . . . . .
C00N C 0.54664(14) 0.07781(9) 0.61109(10) 0.0283(5) Uani 1 1 d . . . . .
C00O C 0.46815(13) 0.15022(9) 0.77038(9) 0.0234(4) Uani 1 1 d . . . . .
H00O H 0.448009 0.131205 0.801928 0.028 Uiso 1 1 calc R U . . .
C00P C 0.75341(14) 0.16203(10) 0.49232(10) 0.0293(5) Uani 1 1 d . . . . .
C00Q C 0.54083(15) 0.06018(10) 0.76220(11) 0.0312(5) Uani 1 1 d . . . . .
H00A H 0.536888 0.035702 0.726596 0.047 Uiso 1 1 calc R U . . .
H00B H 0.505277 0.046990 0.788815 0.047 Uiso 1 1 calc R U . . .
H00C H 0.592503 0.058515 0.783531 0.047 Uiso 1 1 calc R U . . .
C00R C 0.61963(14) 0.38575(9) 0.42889(9) 0.0268(5) Uani 1 1 d . . . . .
C00S C 0.71179(15) 0.25890(11) 0.38135(10) 0.0352(6) Uani 1 1 d . . . . .
H00S H 0.724988 0.231984 0.353027 0.042 Uiso 1 1 calc R U . . .
C00T C 0.97570(12) 0.36673(9) 0.75395(10) 0.0240(4) Uani 1 1 d . . . . .
C00U C 0.86320(14) 0.22578(10) 0.48702(10) 0.0300(5) Uani 1 1 d . . . . .
C00V C 0.84205(13) 0.55021(9) 0.64040(11) 0.0267(5) Uani 1 1 d . . . . .
C00W C 0.43634(13) 0.29666(9) 0.69873(10) 0.0243(4) Uani 1 1 d . . . . .
C00X C 0.90213(15) 0.41330(10) 0.83454(10) 0.0321(5) Uani 1 1 d . . . . .
H00X H 0.897024 0.445215 0.804764 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.54039(15) 0.38085(10) 0.42795(10) 0.0313(5) Uani 1 1 d . . . . .
C00Z C 0.93576(13) 0.36123(9) 0.80489(10) 0.0267(5) Uani 1 1 d . . . . .
C010 C 0.67429(14) 0.09173(10) 0.67053(10) 0.0289(5) Uani 1 1 d . . . . .
C011 C 0.66917(15) 0.14787(11) 0.47670(12) 0.0385(6) Uani 1 1 d . . . . .
H01A H 0.639757 0.183245 0.472720 0.058 Uiso 1 1 calc R U . . .
H01B H 0.652919 0.124468 0.508695 0.058 Uiso 1 1 calc R U . . .
H01C H 0.660974 0.126839 0.438704 0.058 Uiso 1 1 calc R U . . .
C012 C 0.84729(14) 0.56735(10) 0.57970(11) 0.0315(5) Uani 1 1 d . . . . .
C013 C 0.65594(17) 0.43991(11) 0.42986(10) 0.0381(6) Uani 1 1 d . . . . .
C014 C 1.01004(14) 0.31861(10) 0.72908(11) 0.0313(5) Uani 1 1 d . . . . .
C015 C 0.66785(15) 0.30590(11) 0.36924(10) 0.0353(6) Uani 1 1 d . . . . .
H015 H 0.644363 0.318026 0.330871 0.042 Uiso 1 1 calc R U . . .
C016 C 0.80399(16) 0.12160(11) 0.52336(11) 0.0361(6) Uani 1 1 d . . . . .
H016 H 0.784291 0.086398 0.535081 0.043 Uiso 1 1 calc R U . . .
C017 C 0.35664(14) 0.24998(11) 0.60471(11) 0.0315(5) Uani 1 1 d . . . . .
H017 H 0.400191 0.222773 0.609722 0.038 Uiso 1 1 calc R U . . .
C018 C 0.46104(15) 0.09087(10) 0.59665(11) 0.0338(5) Uani 1 1 d . . . . .
H018 H 0.449236 0.122932 0.623164 0.041 Uiso 1 1 calc R U . . .
C019 C 0.37854(13) 0.30068(10) 0.64768(11) 0.0289(5) Uani 1 1 d . . . . .
C01A C 0.92109(15) 0.56114(10) 0.55117(12) 0.0368(6) Uani 1 1 d . . . . .
H01D H 0.955302 0.534463 0.576827 0.044 Uiso 1 1 calc R U . . .
C01B C 1.03595(13) 0.46337(10) 0.75251(11) 0.0300(5) Uani 1 1 d . . . . .
C01C C 0.37762(15) 0.22811(11) 0.78457(12) 0.0339(5) Uani 1 1 d . . . . .
C01D C 0.92947(16) 0.30600(10) 0.82970(11) 0.0360(6) Uani 1 1 d . . . . .
H01G H 0.903031 0.301264 0.863252 0.043 Uiso 1 1 calc R U . . .
C01E C 0.45517(15) 0.34433(10) 0.73806(11) 0.0333(5) Uani 1 1 d . . . . .
C01F C 0.91067(15) 0.18392(11) 0.51823(11) 0.0364(6) Uani 1 1 d . . . . .
H01H H 0.963426 0.191082 0.526589 0.044 Uiso 1 1 calc R U . . .
C01G C 0.89617(16) 0.28129(11) 0.46583(12) 0.0389(6) Uani 1 1 d . . . . .
H01I H 0.874864 0.288660 0.424002 0.058 Uiso 1 1 calc R U . . .
H01J H 0.951289 0.277848 0.468788 0.058 Uiso 1 1 calc R U . . .
H01K H 0.883453 0.312868 0.491148 0.058 Uiso 1 1 calc R U . . .
C01H C 0.96440(15) 0.55218(10) 0.71018(13) 0.0391(6) Uani 1 1 d . . . . .
C01I C 0.77515(15) 0.56135(10) 0.66753(11) 0.0321(5) Uani 1 1 d . . . . .
C01J C 1.02793(15) 0.52126(10) 0.74328(13) 0.0384(6) Uani 1 1 d . . . . .
H01L H 1.069135 0.544020 0.760754 0.046 Uiso 1 1 calc R U . . .
C01K C 0.70234(16) 0.04836(11) 0.63481(12) 0.0389(6) Uani 1 1 d . . . . .
H01M H 0.754312 0.038315 0.642243 0.047 Uiso 1 1 calc R U . . .
C01L C 1.00146(17) 0.26438(11) 0.75613(13) 0.0409(6) Uani 1 1 d . . . . .
H01N H 1.023151 0.231701 0.740385 0.049 Uiso 1 1 calc R U . . .
C01M C 0.88199(16) 0.13196(12) 0.53726(11) 0.0378(6) Uani 1 1 d . . . . .
C01N C 0.51691(16) 0.34228(11) 0.79337(12) 0.0395(6) Uani 1 1 d . . . . .
H01O H 0.539192 0.303115 0.795962 0.047 Uiso 1 1 calc R U . . .
C01O C 0.50230(16) 0.32244(12) 0.42848(12) 0.0421(6) Uani 1 1 d . . . . .
H01P H 0.513038 0.300282 0.393681 0.063 Uiso 1 1 calc R U . . .
H01Q H 0.447508 0.327459 0.426633 0.063 Uiso 1 1 calc R U . . .
H01R H 0.521961 0.302190 0.465473 0.063 Uiso 1 1 calc R U . . .
C01P C 0.49747(18) 0.43205(13) 0.42550(11) 0.0455(7) Uani 1 1 d . . . . .
H01S H 0.444226 0.429475 0.424548 0.055 Uiso 1 1 calc R U . . .
C01Q C 0.57822(17) 0.03515(11) 0.57697(12) 0.0400(6) Uani 1 1 d . . . . .
H01T H 0.546765 0.016407 0.545460 0.048 Uiso 1 1 calc R U . . .
C01R C 0.82244(16) 0.40145(12) 0.85287(12) 0.0418(6) Uani 1 1 d . . . . .
H01U H 0.789291 0.385595 0.818486 0.063 Uiso 1 1 calc R U . . .
H01V H 0.800823 0.437132 0.865450 0.063 Uiso 1 1 calc R U . . .
H01W H 0.827124 0.374189 0.886182 0.063 Uiso 1 1 calc R U . . .
C01S C 0.43839(17) 0.11005(11) 0.52998(12) 0.0420(6) Uani 1 1 d . . . . .
H01X H 0.468856 0.143101 0.521682 0.063 Uiso 1 1 calc R U . . .
H01Y H 0.384665 0.120332 0.523455 0.063 Uiso 1 1 calc R U . . .
H H 0.447455 0.078734 0.503039 0.063 Uiso 1 1 calc R U . . .
C01T C 0.96183(17) 0.25833(11) 0.80529(13) 0.0432(6) Uani 1 1 d . . . . .
H01Z H 0.956753 0.221749 0.822286 0.052 Uiso 1 1 calc R U . . .
C01U C 0.71329(16) 0.58778(11) 0.63177(13) 0.0404(6) Uani 1 1 d . . . . .
H01 H 0.668597 0.595560 0.648861 0.049 Uiso 1 1 calc R U . . .
C01V C 0.78308(16) 0.59327(12) 0.54620(12) 0.0418(6) Uani 1 1 d . . . . .
H1 H 0.785282 0.604381 0.505872 0.050 Uiso 1 1 calc R U . . .
C01W C 0.6093(2) 0.48916(11) 0.42859(11) 0.0510(8) Uani 1 1 d . . . . .
H2 H 0.632719 0.525558 0.430667 0.061 Uiso 1 1 calc R U . . .
C01X C 0.33856(16) 0.35326(11) 0.63796(13) 0.0416(6) Uani 1 1 d . . . . .
H3 H 0.300010 0.356944 0.604600 0.050 Uiso 1 1 calc R U . . .
C01Y C 0.71639(17) 0.60285(13) 0.57131(13) 0.0466(7) Uani 1 1 d . . . . .
H4 H 0.673622 0.619361 0.547799 0.056 Uiso 1 1 calc R U . . .
C01Z C 0.65505(18) 0.02027(11) 0.58906(13) 0.0456(7) Uani 1 1 d . . . . .
H5 H 0.674919 -0.008754 0.566307 0.055 Uiso 1 1 calc R U . . .
C020 C 0.72981(14) 0.11993(12) 0.72128(11) 0.0377(6) Uani 1 1 d . . . . .
H020 H 0.703271 0.153127 0.736916 0.045 Uiso 1 1 calc R U . . .
C021 C 0.80336(15) 0.14266(12) 0.69914(13) 0.0425(6) Uani 1 1 d . . . . .
H02A H 0.834086 0.110441 0.688894 0.064 Uiso 1 1 calc R U . . .
H02B H 0.832314 0.165216 0.731055 0.064 Uiso 1 1 calc R U . . .
H02C H 0.789881 0.166591 0.663558 0.064 Uiso 1 1 calc R U . . .
C022 C 0.76901(17) 0.54720(11) 0.73424(12) 0.0431(7) Uani 1 1 d . . . . .
H022 H 0.809883 0.519347 0.748751 0.052 Uiso 1 1 calc R U . . .
C023 C 0.90829(18) 0.53637(13) 0.48596(12) 0.0467(7) Uani 1 1 d . . . . .
H02D H 0.885831 0.498318 0.486564 0.070 Uiso 1 1 calc R U . . .
H02E H 0.956898 0.533838 0.470453 0.070 Uiso 1 1 calc R U . . .
H02F H 0.874134 0.561433 0.460017 0.070 Uiso 1 1 calc R U . . .
C024 C 0.34338(17) 0.26801(14) 0.53738(12) 0.0481(7) Uani 1 1 d . . . . .
H02G H 0.296686 0.290355 0.529488 0.072 Uiso 1 1 calc R U . . .
H02H H 0.338960 0.233915 0.511988 0.072 Uiso 1 1 calc R U . . .
H02I H 0.386144 0.291096 0.528321 0.072 Uiso 1 1 calc R U . . .
C025 C 0.5305(2) 0.48628(12) 0.42442(11) 0.0515(8) Uani 1 1 d . . . . .
C026 C 0.95749(19) 0.43325(13) 0.89108(13) 0.0513(7) Uani 1 1 d . . . . .
H02J H 0.964697 0.402202 0.920457 0.077 Uiso 1 1 calc R U . . .
H02K H 0.935961 0.466369 0.909166 0.077 Uiso 1 1 calc R U . . .
H02L H 1.006372 0.443617 0.878915 0.077 Uiso 1 1 calc R U . . .
C027 C 0.35539(19) 0.39969(12) 0.67703(15) 0.0514(8) Uani 1 1 d . . . . .
H027 H 0.327360 0.434017 0.670414 0.062 Uiso 1 1 calc R U . . .
C028 C 0.58186(18) 0.38560(13) 0.78681(16) 0.0531(8) Uani 1 1 d . . . . .
H02M H 0.601833 0.378483 0.749007 0.080 Uiso 1 1 calc R U . . .
H02N H 0.622451 0.380949 0.820530 0.080 Uiso 1 1 calc R U . . .
H02O H 0.561981 0.424516 0.786796 0.080 Uiso 1 1 calc R U . . .
C029 C 1.03239(18) 0.28135(13) 0.62466(13) 0.0483(7) Uani 1 1 d . . . . .
H02P H 1.040682 0.242076 0.638805 0.072 Uiso 1 1 calc R U . . .
H02Q H 1.061861 0.288481 0.591695 0.072 Uiso 1 1 calc R U . . .
H02R H 0.978528 0.287105 0.610402 0.072 Uiso 1 1 calc R U . . .
C02A C 0.41315(18) 0.39557(11) 0.72555(14) 0.0469(7) Uani 1 1 d . . . . .
H02S H 0.424682 0.427702 0.750801 0.056 Uiso 1 1 calc R U . . .
C02B C 0.74078(19) 0.44690(14) 0.43231(13) 0.0540(8) Uani 1 1 d . . . . .
H02T H 0.762073 0.461932 0.471700 0.081 Uiso 1 1 calc R U . . .
H02U H 0.751384 0.473447 0.400869 0.081 Uiso 1 1 calc R U . . .
H02V H 0.763704 0.409856 0.425955 0.081 Uiso 1 1 calc R U . . .
C02C C 1.05797(16) 0.32325(12) 0.67714(13) 0.0425(6) Uani 1 1 d . . . . .
H02W H 1.053520 0.363009 0.661027 0.051 Uiso 1 1 calc R U . . .
C02D C 0.28633(18) 0.21713(14) 0.62133(15) 0.0548(8) Uani 1 1 d . . . . .
H02X H 0.295570 0.205746 0.663654 0.082 Uiso 1 1 calc R U . . .
H02Y H 0.277546 0.183129 0.596041 0.082 Uiso 1 1 calc R U . . .
HA H 0.241741 0.241877 0.614745 0.082 Uiso 1 1 calc R U . . .
C02E C 1.10677(17) 0.43969(12) 0.78878(15) 0.0510(8) Uani 1 1 d . . . . .
H02Z H 1.093151 0.408468 0.814182 0.076 Uiso 1 1 calc R U . . .
HB H 1.132151 0.469847 0.814141 0.076 Uiso 1 1 calc R U . . .
HC H 1.140875 0.425422 0.761532 0.076 Uiso 1 1 calc R U . . .
C02F C 0.41205(18) 0.03825(14) 0.61043(15) 0.0529(7) Uani 1 1 d . . . . .
H02 H 0.422237 0.006260 0.584693 0.079 Uiso 1 1 calc R U . . .
HD H 0.358293 0.048269 0.602527 0.079 Uiso 1 1 calc R U . . .
HE H 0.425012 0.027334 0.652667 0.079 Uiso 1 1 calc R U . . .
C02G C 0.9621(2) 0.61084(13) 0.71312(18) 0.0674(10) Uani 1 1 d . . . . .
H6 H 0.920672 0.630997 0.691849 0.081 Uiso 1 1 calc R U . . .
HF H 1.001848 0.631043 0.736421 0.081 Uiso 1 1 calc R U . . .
C02H C 0.93492(19) 0.08746(14) 0.57179(15) 0.0574(8) Uani 1 1 d . . . . .
H7 H 0.904545 0.058356 0.588643 0.086 Uiso 1 1 calc R U . . .
HG H 0.967901 0.106311 0.604375 0.086 Uiso 1 1 calc R U . . .
HH H 0.965895 0.069470 0.544276 0.086 Uiso 1 1 calc R U . . .
C02I C 0.75274(19) 0.07822(17) 0.77471(14) 0.0619(9) Uani 1 1 d . . . . .
H8 H 0.708267 0.069481 0.794242 0.093 Uiso 1 1 calc R U . . .
HI H 0.791652 0.096026 0.803825 0.093 Uiso 1 1 calc R U . . .
HJ H 0.772708 0.042959 0.759631 0.093 Uiso 1 1 calc R U . . .
C02J C 0.48306(19) 0.35408(18) 0.85297(14) 0.0645(10) Uani 1 1 d . . . . .
H9 H 0.465836 0.393703 0.853360 0.097 Uiso 1 1 calc R U . . .
HK H 0.521991 0.347433 0.887464 0.097 Uiso 1 1 calc R U . . .
HL H 0.440183 0.328491 0.855342 0.097 Uiso 1 1 calc R U . . .
C02K C 0.69117(19) 0.51955(15) 0.74234(16) 0.0641(10) Uani 1 1 d . . . . .
H10 H 0.651280 0.548462 0.735870 0.096 Uiso 1 1 calc R U . . .
HM H 0.693719 0.504173 0.783099 0.096 Uiso 1 1 calc R U . . .
HN H 0.679825 0.488701 0.713115 0.096 Uiso 1 1 calc R U . . .
C02L C 0.7812(3) 0.60124(16) 0.77381(15) 0.0779(12) Uani 1 1 d . . . . .
H11 H 0.832015 0.616445 0.772040 0.117 Uiso 1 1 calc R U . . .
HO H 0.776012 0.591500 0.815440 0.117 Uiso 1 1 calc R U . . .
HP H 0.743388 0.629985 0.759018 0.117 Uiso 1 1 calc R U . . .
C02M C 0.9619(2) 0.61997(15) 0.5511(2) 0.0856(15) Uani 1 1 d . . . . .
H12 H 0.931072 0.646148 0.523955 0.128 Uiso 1 1 calc R U . . .
HQ H 1.011321 0.614915 0.537403 0.128 Uiso 1 1 calc R U . . .
HR H 0.968962 0.635751 0.591825 0.128 Uiso 1 1 calc R U . . .
C02N C 1.14397(19) 0.31112(19) 0.70076(18) 0.0728(11) Uani 1 1 d . . . . .
H13 H 1.160574 0.335837 0.735191 0.109 Uiso 1 1 calc R U . . .
HS H 1.174591 0.318837 0.668660 0.109 Uiso 1 1 calc R U . . .
HT H 1.150105 0.271168 0.713100 0.109 Uiso 1 1 calc R U . . .
C02O C 0.4812(3) 0.54075(15) 0.41698(15) 0.0803(14) Uani 1 1 d . . . . .
H14 H 0.464543 0.547639 0.374200 0.121 Uiso 1 1 calc R U . . .
HU H 0.510875 0.573357 0.434201 0.121 Uiso 1 1 calc R U . . .
HV H 0.436857 0.535732 0.437816 0.121 Uiso 1 1 calc R U . . .
C2 C 1.1697(5) 0.4389(4) 1.0432(4) 0.139(6) Uani 0.5 1 d DG U P A 1
H2A H 1.138263 0.447887 1.074437 0.209 Uiso 0.5 1 calc R U P A 1
H2B H 1.222543 0.434698 1.061568 0.209 Uiso 0.5 1 calc R U P A 1
H2C H 1.165899 0.469716 1.013601 0.209 Uiso 0.5 1 calc R U P A 1
C3 C 1.1421(4) 0.3824(4) 1.0118(3) 0.110(4) Uani 0.5 1 d DG U P A 1
H3A H 1.088427 0.386658 0.994190 0.132 Uiso 0.5 1 calc R U P A 1
H3B H 1.145061 0.351647 1.042148 0.132 Uiso 0.5 1 calc R U P A 1
C4 C 1.1891(3) 0.3648(3) 0.9615(2) 0.103(4) Uani 0.5 1 d DG U P A 1
H4A H 1.242889 0.361154 0.979034 0.124 Uiso 0.5 1 calc R U P A 1
H4B H 1.185669 0.395481 0.930940 0.124 Uiso 0.5 1 calc R U P A 1
C5 C 1.1626(3) 0.3080(3) 0.9301(3) 0.105(4) Uani 0.5 1 d DG U P A 1
H5A H 1.166065 0.277338 0.960623 0.127 Uiso 0.5 1 calc R U P A 1
H5B H 1.108850 0.311666 0.912526 0.127 Uiso 0.5 1 calc R U P A 1
C6 C 1.2096(4) 0.2904(3) 0.8798(3) 0.098(3) Uani 0.5 1 d DG U P A 1
H6A H 1.206645 0.321183 0.849455 0.117 Uiso 0.5 1 calc R U P A 1
H6B H 1.263281 0.286183 0.897418 0.117 Uiso 0.5 1 calc R U P A 1
C7 C 1.1820(6) 0.2339(3) 0.8483(4) 0.132(6) Uani 0.5 1 d DG U P A 1
H7A H 1.207612 0.228212 0.812925 0.198 Uiso 0.5 1 calc R U P A 1
H7B H 1.127213 0.235795 0.835923 0.198 Uiso 0.5 1 calc R U P A 1
H7C H 1.193712 0.202088 0.876254 0.198 Uiso 0.5 1 calc R U P A 1
C1 C 1.1921(5) 0.2294(3) 0.8720(4) 0.112(5) Uani 0.5 1 d DG U P B 2
H1A H 1.186519 0.249355 0.833335 0.168 Uiso 0.5 1 calc R U P B 2
H1B H 1.166949 0.192283 0.866962 0.168 Uiso 0.5 1 calc R U P B 2
H1C H 1.245948 0.223900 0.886477 0.168 Uiso 0.5 1 calc R U P B 2
C8 C 1.1555(4) 0.2654(2) 0.9182(3) 0.090(3) Uani 0.5 1 d DG U P B 2
H8A H 1.100471 0.268617 0.904649 0.108 Uiso 0.5 1 calc R U P B 2
H8B H 1.162256 0.245368 0.957386 0.108 Uiso 0.5 1 calc R U P B 2
C9 C 1.1897(3) 0.3261(2) 0.9270(3) 0.092(3) Uani 0.5 1 d DG U P B 2
H9A H 1.183586 0.345811 0.887683 0.111 Uiso 0.5 1 calc R U P B 2
H9B H 1.244636 0.322748 0.940996 0.111 Uiso 0.5 1 calc R U P B 2
C10 C 1.1529(3) 0.3628(2) 0.9726(3) 0.100(4) Uani 0.5 1 d DG U P B 2
H10A H 1.097973 0.366125 0.958563 0.120 Uiso 0.5 1 calc R U P B 2
H10B H 1.159001 0.343042 1.011880 0.120 Uiso 0.5 1 calc R U P B 2
C11 C 1.1871(4) 0.4235(2) 0.9814(4) 0.101(3) Uani 0.5 1 d DG U P B 2
H11A H 1.242146 0.420237 0.994944 0.121 Uiso 0.5 1 calc R U P B 2
H11B H 1.180361 0.443512 0.942222 0.121 Uiso 0.5 1 calc R U P B 2
C12 C 1.1505(5) 0.4594(3) 1.0276(4) 0.123(5) Uani 0.5 1 d DG U P B 2
H12A H 1.098818 0.469730 1.010578 0.185 Uiso 0.5 1 calc R U P B 2
H12B H 1.180322 0.494107 1.037137 0.185 Uiso 0.5 1 calc R U P B 2
H12C H 1.149393 0.437112 1.064321 0.185 Uiso 0.5 1 calc R U P B 2
H01E H 0.3568(16) 0.2024(13) 0.8108(13) 0.039(7) Uiso 1 1 d . . . . .
H01F H 0.351(2) 0.2583(15) 0.7723(15) 0.060(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni01 P002 2.2482(6) . ?
Ni01 P003 2.2610(6) . ?
Ni01 P004 2.2532(6) . ?
Ni01 P006 2.2775(6) . ?
Ni01 C00J 1.957(2) . ?
P002 P006 2.2561(7) . ?
P002 P009 2.2659(7) . ?
P002 P00B 2.2352(7) . ?
P003 P004 2.2552(7) . ?
P003 P005 2.2589(7) . ?
P003 P007 2.2652(7) . ?
P004 P005 2.2685(7) . ?
P004 P007 2.2417(8) . ?
P005 Si00 2.2457(7) . ?
P006 P009 2.2595(8) . ?
P006 P00B 2.2536(8) . ?
P007 Si00 2.2301(7) . ?
Si00 N00C 1.7408(17) . ?
Si00 N00F 1.7369(18) . ?
P009 Si1 2.2362(7) . ?
Si1 P00B 2.2472(8) . ?
Si1 N00G 1.7306(18) . ?
Si1 N00H 1.7348(19) . ?
N00C C00I 1.415(3) . ?
N00C C00K 1.451(3) . ?
N00D C00J 1.372(3) . ?
N00D C00L 1.439(3) . ?
N00D C00S 1.387(3) . ?
N00E C00J 1.368(3) . ?
N00E C00R 1.441(3) . ?
N00E C015 1.388(3) . ?
N00F C00M 1.414(3) . ?
N00F C00W 1.448(3) . ?
N00G C00V 1.447(3) . ?
N00G C01H 1.411(3) . ?
N00H C00T 1.449(3) . ?
N00H C01B 1.409(3) . ?
C00I C00O 1.378(3) . ?
C00I C00Q 1.450(3) . ?
C00K C00N 1.407(3) . ?
C00K C010 1.405(3) . ?
C00L C00P 1.390(3) . ?
C00L C00U 1.394(3) . ?
C00M C00O 1.415(3) . ?
C00M C01C 1.400(3) . ?
C00N C018 1.517(4) . ?
C00N C01Q 1.395(3) . ?
C00O H00O 0.9300 . ?
C00P C011 1.501(4) . ?
C00P C016 1.396(3) . ?
C00Q H00A 0.9600 . ?
C00Q H00B 0.9600 . ?
C00Q H00C 0.9600 . ?
C00R C00Y 1.387(3) . ?
C00R C013 1.397(3) . ?
C00S H00S 0.9300 . ?
C00S C015 1.332(4) . ?
C00T C00Z 1.406(3) . ?
C00T C014 1.405(3) . ?
C00U C01F 1.390(4) . ?
C00U C01G 1.501(3) . ?
C00V C012 1.409(3) . ?
C00V C01I 1.408(3) . ?
C00W C019 1.408(3) . ?
C00W C01E 1.408(3) . ?
C00X H00X 0.9800 . ?
C00X C00Z 1.520(3) . ?
C00X C01R 1.527(4) . ?
C00X C026 1.538(4) . ?
C00Y C01O 1.500(4) . ?
C00Y C01P 1.393(4) . ?
C00Z C01D 1.393(3) . ?
C010 C01K 1.400(3) . ?
C010 C020 1.521(4) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 C01A 1.517(3) . ?
C012 C01V 1.390(4) . ?
C013 C01W 1.394(4) . ?
C013 C02B 1.485(4) . ?
C014 C01L 1.399(3) . ?
C014 C02C 1.512(4) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01M 1.377(4) . ?
C017 H017 0.9800 . ?
C017 C019 1.517(3) . ?
C017 C024 1.526(3) . ?
C017 C02D 1.529(4) . ?
C018 H018 0.9800 . ?
C018 C01S 1.532(3) . ?
C018 C02F 1.537(4) . ?
C019 C01X 1.398(3) . ?
C01A H01D 0.9800 . ?
C01A C023 1.532(4) . ?
C01A C02M 1.530(4) . ?
C01B C01J 1.351(3) . ?
C01B C02E 1.482(4) . ?
C01C H01E 0.94(3) . ?
C01C H01F 0.86(4) . ?
C01D H01G 0.9300 . ?
C01D C01T 1.376(4) . ?
C01E C01N 1.513(4) . ?
C01E C02A 1.396(4) . ?
C01F H01H 0.9300 . ?
C01F C01M 1.383(4) . ?
C01G H01I 0.9600 . ?
C01G H01J 0.9600 . ?
C01G H01K 0.9600 . ?
C01H C01J 1.431(4) . ?
C01H C02G 1.352(4) . ?
C01I C01U 1.388(4) . ?
C01I C022 1.522(3) . ?
C01J H01L 0.9300 . ?
C01K H01M 0.9300 . ?
C01K C01Z 1.374(4) . ?
C01L H01N 0.9300 . ?
C01L C01T 1.370(4) . ?
C01M C02H 1.513(4) . ?
C01N H01O 0.9800 . ?
C01N C028 1.532(4) . ?
C01N C02J 1.536(4) . ?
C01O H01P 0.9600 . ?
C01O H01Q 0.9600 . ?
C01O H01R 0.9600 . ?
C01P H01S 0.9300 . ?
C01P C025 1.376(5) . ?
C01Q H01T 0.9300 . ?
C01Q C01Z 1.376(4) . ?
C01R H01U 0.9600 . ?
C01R H01V 0.9600 . ?
C01R H01W 0.9600 . ?
C01S H01X 0.9600 . ?
C01S H01Y 0.9600 . ?
C01S H 0.9600 . ?
C01T H01Z 0.9300 . ?
C01U H01 0.9300 . ?
C01U C01Y 1.384(4) . ?
C01V H1 0.9300 . ?
C01V C01Y 1.375(4) . ?
C01W H2 0.9300 . ?
C01W C025 1.369(5) . ?
C01X H3 0.9300 . ?
C01X C027 1.377(4) . ?
C01Y H4 0.9300 . ?
C01Z H5 0.9300 . ?
C020 H020 0.9800 . ?
C020 C021 1.528(4) . ?
C020 C02I 1.528(4) . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 H022 0.9800 . ?
C022 C02K 1.534(4) . ?
C022 C02L 1.516(4) . ?
C023 H02D 0.9600 . ?
C023 H02E 0.9600 . ?
C023 H02F 0.9600 . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C024 H02I 0.9600 . ?
C025 C02O 1.517(4) . ?
C026 H02J 0.9600 . ?
C026 H02K 0.9600 . ?
C026 H02L 0.9600 . ?
C027 H027 0.9300 . ?
C027 C02A 1.369(4) . ?
C028 H02M 0.9600 . ?
C028 H02N 0.9600 . ?
C028 H02O 0.9600 . ?
C029 H02P 0.9600 . ?
C029 H02Q 0.9600 . ?
C029 H02R 0.9600 . ?
C029 C02C 1.524(4) . ?
C02A H02S 0.9300 . ?
C02B H02T 0.9600 . ?
C02B H02U 0.9600 . ?
C02B H02V 0.9600 . ?
C02C H02W 0.9800 . ?
C02C C02N 1.547(4) . ?
C02D H02X 0.9600 . ?
C02D H02Y 0.9600 . ?
C02D HA 0.9600 . ?
C02E H02Z 0.9600 . ?
C02E HB 0.9600 . ?
C02E HC 0.9600 . ?
C02F H02 0.9600 . ?
C02F HD 0.9600 . ?
C02F HE 0.9600 . ?
C02G H6 0.9300 . ?
C02G HF 0.9300 . ?
C02H H7 0.9600 . ?
C02H HG 0.9600 . ?
C02H HH 0.9600 . ?
C02I H8 0.9600 . ?
C02I HI 0.9600 . ?
C02I HJ 0.9600 . ?
C02J H9 0.9600 . ?
C02J HK 0.9600 . ?
C02J HL 0.9600 . ?
C02K H10 0.9600 . ?
C02K HM 0.9600 . ?
C02K HN 0.9600 . ?
C02L H11 0.9600 . ?
C02L HO 0.9600 . ?
C02L HP 0.9600 . ?
C02M H12 0.9600 . ?
C02M HQ 0.9600 . ?
C02M HR 0.9600 . ?
C02N H13 0.9600 . ?
C02N HS 0.9600 . ?
C02N HT 0.9600 . ?
C02O H14 0.9600 . ?
C02O HU 0.9600 . ?
C02O HV 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.5191 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5213 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.5214 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5202 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.5198 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C8 1.5200 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5200 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5219 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.5201 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5194 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
P002 Ni01 P003 108.58(2) . . ?
P002 Ni01 P004 96.14(2) . . ?
P002 Ni01 P006 59.80(2) . . ?
P003 Ni01 P006 97.43(2) . . ?
P004 Ni01 P003 59.94(2) . . ?
P004 Ni01 P006 141.61(2) . . ?
C00J Ni01 P002 127.00(7) . . ?
C00J Ni01 P003 124.23(7) . . ?
C00J Ni01 P004 105.58(6) . . ?
C00J Ni01 P006 112.80(6) . . ?
Ni01 P002 P006 60.75(2) . . ?
Ni01 P002 P009 104.40(3) . . ?
P006 P002 P009 59.96(2) . . ?
P00B P002 Ni01 100.25(3) . . ?
P00B P002 P006 60.23(2) . . ?
P00B P002 P009 87.26(3) . . ?
Ni01 P003 P007 101.11(3) . . ?
P004 P003 Ni01 59.86(2) . . ?
P004 P003 P005 60.33(2) . . ?
P004 P003 P007 59.46(2) . . ?
P005 P003 Ni01 102.05(3) . . ?
P005 P003 P007 87.07(3) . . ?
Ni01 P004 P003 60.20(2) . . ?
Ni01 P004 P005 102.00(2) . . ?
P003 P004 P005 59.91(2) . . ?
P007 P004 Ni01 102.09(3) . . ?
P007 P004 P003 60.49(2) . . ?
P007 P004 P005 87.41(3) . . ?
P003 P005 P004 59.75(2) . . ?
Si00 P005 P003 85.08(3) . . ?
Si00 P005 P004 82.33(3) . . ?
P002 P006 Ni01 59.45(2) . . ?
P002 P006 P009 60.24(2) . . ?
P009 P006 Ni01 103.66(3) . . ?
P00B P006 Ni01 98.81(3) . . ?
P00B P006 P002 59.42(2) . . ?
P00B P006 P009 86.97(3) . . ?
P004 P007 P003 60.05(2) . . ?
Si00 P007 P003 85.30(3) . . ?
Si00 P007 P004 83.28(3) . . ?
P007 Si00 P005 88.25(3) . . ?
N00C Si00 P005 114.56(7) . . ?
N00C Si00 P007 115.95(6) . . ?
N00F Si00 P005 119.07(6) . . ?
N00F Si00 P007 115.99(6) . . ?
N00F Si00 N00C 103.47(8) . . ?
P006 P009 P002 59.81(2) . . ?
Si1 P009 P002 84.13(3) . . ?
Si1 P009 P006 84.29(3) . . ?
P009 Si1 P00B 87.69(3) . . ?
N00G Si1 P009 115.99(7) . . ?
N00G Si1 P00B 118.33(7) . . ?
N00G Si1 N00H 103.32(9) . . ?
N00H Si1 P009 117.59(7) . . ?
N00H Si1 P00B 114.42(6) . . ?
P002 P00B P006 60.34(2) . . ?
P002 P00B Si1 84.59(3) . . ?
Si1 P00B P006 84.18(3) . . ?
C00I N00C Si00 122.44(14) . . ?
C00I N00C C00K 115.80(16) . . ?
C00K N00C Si00 120.68(13) . . ?
C00J N00D C00L 124.01(17) . . ?
C00J N00D C00S 111.78(19) . . ?
C00S N00D C00L 124.18(18) . . ?
C00J N00E C00R 126.31(17) . . ?
C00J N00E C015 111.88(19) . . ?
C015 N00E C00R 121.80(18) . . ?
C00M N00F Si00 123.66(14) . . ?
C00M N00F C00W 115.67(17) . . ?
C00W N00F Si00 120.67(13) . . ?
C00V N00G Si1 116.57(14) . . ?
C01H N00G Si1 124.86(16) . . ?
C01H N00G C00V 118.53(18) . . ?
C00T N00H Si1 116.78(14) . . ?
C01B N00H Si1 122.65(15) . . ?
C01B N00H C00T 118.88(18) . . ?
N00C C00I C00Q 119.32(19) . . ?
C00O C00I N00C 120.69(18) . . ?
C00O C00I C00Q 119.99(19) . . ?
N00D C00J Ni01 127.76(15) . . ?
N00E C00J Ni01 129.62(16) . . ?
N00E C00J N00D 102.57(17) . . ?
C00N C00K N00C 118.15(19) . . ?
C010 C00K N00C 120.6(2) . . ?
C010 C00K C00N 121.0(2) . . ?
C00P C00L N00D 119.6(2) . . ?
C00P C00L C00U 121.7(2) . . ?
C00U C00L N00D 118.7(2) . . ?
N00F C00M C00O 118.99(18) . . ?
C01C C00M N00F 120.96(19) . . ?
C01C C00M C00O 120.0(2) . . ?
C00K C00N C018 123.0(2) . . ?
C01Q C00N C00K 118.3(2) . . ?
C01Q C00N C018 118.6(2) . . ?
C00I C00O C00M 128.70(19) . . ?
C00I C00O H00O 115.6 . . ?
C00M C00O H00O 115.6 . . ?
C00L C00P C011 122.1(2) . . ?
C00L C00P C016 117.7(2) . . ?
C016 C00P C011 120.2(2) . . ?
C00I C00Q H00A 109.5 . . ?
C00I C00Q H00B 109.5 . . ?
C00I C00Q H00C 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C00Y C00R N00E 118.3(2) . . ?
C00Y C00R C013 121.6(2) . . ?
C013 C00R N00E 120.0(2) . . ?
N00D C00S H00S 126.5 . . ?
C015 C00S N00D 106.9(2) . . ?
C015 C00S H00S 126.5 . . ?
C00Z C00T N00H 118.39(19) . . ?
C014 C00T N00H 119.9(2) . . ?
C014 C00T C00Z 121.7(2) . . ?
C00L C00U C01G 121.1(2) . . ?
C01F C00U C00L 118.0(2) . . ?
C01F C00U C01G 120.9(2) . . ?
C012 C00V N00G 119.9(2) . . ?
C01I C00V N00G 118.9(2) . . ?
C01I C00V C012 121.2(2) . . ?
C019 C00W N00F 118.77(19) . . ?
C019 C00W C01E 121.4(2) . . ?
C01E C00W N00F 119.6(2) . . ?
C00Z C00X H00X 107.9 . . ?
C00Z C00X C01R 113.2(2) . . ?
C00Z C00X C026 110.2(2) . . ?
C01R C00X H00X 107.9 . . ?
C01R C00X C026 109.6(2) . . ?
C026 C00X H00X 107.9 . . ?
C00R C00Y C01O 121.1(2) . . ?
C00R C00Y C01P 117.6(2) . . ?
C01P C00Y C01O 121.3(2) . . ?
C00T C00Z C00X 122.37(19) . . ?
C01D C00Z C00T 118.0(2) . . ?
C01D C00Z C00X 119.6(2) . . ?
C00K C010 C020 123.5(2) . . ?
C01K C010 C00K 117.8(2) . . ?
C01K C010 C020 118.6(2) . . ?
C00P C011 H01A 109.5 . . ?
C00P C011 H01B 109.5 . . ?
C00P C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00V C012 C01A 122.4(2) . . ?
C01V C012 C00V 118.1(2) . . ?
C01V C012 C01A 119.4(2) . . ?
C00R C013 C02B 123.1(3) . . ?
C01W C013 C00R 117.5(3) . . ?
C01W C013 C02B 119.4(3) . . ?
C00T C014 C02C 123.4(2) . . ?
C01L C014 C00T 117.4(2) . . ?
C01L C014 C02C 119.2(2) . . ?
N00E C015 H015 126.6 . . ?
C00S C015 N00E 106.9(2) . . ?
C00S C015 H015 126.6 . . ?
C00P C016 H016 118.8 . . ?
C01M C016 C00P 122.4(2) . . ?
C01M C016 H016 118.8 . . ?
C019 C017 H017 107.2 . . ?
C019 C017 C024 112.9(2) . . ?
C019 C017 C02D 111.9(2) . . ?
C024 C017 H017 107.2 . . ?
C024 C017 C02D 110.3(2) . . ?
C02D C017 H017 107.2 . . ?
C00N C018 H018 107.8 . . ?
C00N C018 C01S 112.1(2) . . ?
C00N C018 C02F 111.3(2) . . ?
C01S C018 H018 107.8 . . ?
C01S C018 C02F 109.8(2) . . ?
C02F C018 H018 107.8 . . ?
C00W C019 C017 122.7(2) . . ?
C01X C019 C00W 117.9(2) . . ?
C01X C019 C017 119.4(2) . . ?
C012 C01A H01D 107.9 . . ?
C012 C01A C023 113.6(2) . . ?
C012 C01A C02M 109.9(2) . . ?
C023 C01A H01D 107.9 . . ?
C02M C01A H01D 107.9 . . ?
C02M C01A C023 109.6(3) . . ?
N00H C01B C02E 117.9(2) . . ?
C01J C01B N00H 121.7(2) . . ?
C01J C01B C02E 120.3(2) . . ?
C00M C01C H01E 116.1(17) . . ?
C00M C01C H01F 124(2) . . ?
H01E C01C H01F 117(3) . . ?
C00Z C01D H01G 119.5 . . ?
C01T C01D C00Z 121.0(2) . . ?
C01T C01D H01G 119.5 . . ?
C00W C01E C01N 123.5(2) . . ?
C02A C01E C00W 117.6(2) . . ?
C02A C01E C01N 118.9(2) . . ?
C00U C01F H01H 118.9 . . ?
C01M C01F C00U 122.1(2) . . ?
C01M C01F H01H 118.9 . . ?
C00U C01G H01I 109.5 . . ?
C00U C01G H01J 109.5 . . ?
C00U C01G H01K 109.5 . . ?
H01I C01G H01J 109.5 . . ?
H01I C01G H01K 109.5 . . ?
H01J C01G H01K 109.5 . . ?
N00G C01H C01J 117.9(2) . . ?
C02G C01H N00G 122.2(3) . . ?
C02G C01H C01J 119.9(3) . . ?
C00V C01I C022 122.9(2) . . ?
C01U C01I C00V 117.8(2) . . ?
C01U C01I C022 119.2(2) . . ?
C01B C01J C01H 128.6(2) . . ?
C01B C01J H01L 115.7 . . ?
C01H C01J H01L 115.7 . . ?
C010 C01K H01M 119.2 . . ?
C01Z C01K C010 121.7(2) . . ?
C01Z C01K H01M 119.2 . . ?
C014 C01L H01N 119.3 . . ?
C01T C01L C014 121.5(2) . . ?
C01T C01L H01N 119.3 . . ?
C016 C01M C01F 118.1(2) . . ?
C016 C01M C02H 120.9(3) . . ?
C01F C01M C02H 121.0(3) . . ?
C01E C01N H01O 108.0 . . ?
C01E C01N C028 111.1(2) . . ?
C01E C01N C02J 111.5(2) . . ?
C028 C01N H01O 108.0 . . ?
C028 C01N C02J 110.1(2) . . ?
C02J C01N H01O 108.0 . . ?
C00Y C01O H01P 109.5 . . ?
C00Y C01O H01Q 109.5 . . ?
C00Y C01O H01R 109.5 . . ?
H01P C01O H01Q 109.5 . . ?
H01P C01O H01R 109.5 . . ?
H01Q C01O H01R 109.5 . . ?
C00Y C01P H01S 118.6 . . ?
C025 C01P C00Y 122.8(3) . . ?
C025 C01P H01S 118.6 . . ?
C00N C01Q H01T 119.4 . . ?
C01Z C01Q C00N 121.2(3) . . ?
C01Z C01Q H01T 119.4 . . ?
C00X C01R H01U 109.5 . . ?
C00X C01R H01V 109.5 . . ?
C00X C01R H01W 109.5 . . ?
H01U C01R H01V 109.5 . . ?
H01U C01R H01W 109.5 . . ?
H01V C01R H01W 109.5 . . ?
C018 C01S H01X 109.5 . . ?
C018 C01S H01Y 109.5 . . ?
C018 C01S H 109.5 . . ?
H01X C01S H01Y 109.5 . . ?
H01X C01S H 109.5 . . ?
H01Y C01S H 109.5 . . ?
C01D C01T H01Z 119.8 . . ?
C01L C01T C01D 120.5(2) . . ?
C01L C01T H01Z 119.8 . . ?
C01I C01U H01 119.2 . . ?
C01Y C01U C01I 121.7(2) . . ?
C01Y C01U H01 119.2 . . ?
C012 C01V H1 119.2 . . ?
C01Y C01V C012 121.5(2) . . ?
C01Y C01V H1 119.2 . . ?
C013 C01W H2 118.6 . . ?
C025 C01W C013 122.8(3) . . ?
C025 C01W H2 118.6 . . ?
C019 C01X H3 119.5 . . ?
C027 C01X C019 121.0(3) . . ?
C027 C01X H3 119.5 . . ?
C01U C01Y H4 120.2 . . ?
C01V C01Y C01U 119.6(2) . . ?
C01V C01Y H4 120.2 . . ?
C01K C01Z C01Q 119.9(2) . . ?
C01K C01Z H5 120.1 . . ?
C01Q C01Z H5 120.1 . . ?
C010 C020 H020 107.8 . . ?
C010 C020 C021 113.0(2) . . ?
C010 C020 C02I 111.8(2) . . ?
C021 C020 H020 107.8 . . ?
C02I C020 H020 107.8 . . ?
C02I C020 C021 108.5(2) . . ?
C020 C021 H02A 109.5 . . ?
C020 C021 H02B 109.5 . . ?
C020 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01I C022 H022 108.0 . . ?
C01I C022 C02K 112.4(3) . . ?
C02K C022 H022 108.0 . . ?
C02L C022 C01I 110.9(2) . . ?
C02L C022 H022 108.0 . . ?
C02L C022 C02K 109.3(3) . . ?
C01A C023 H02D 109.5 . . ?
C01A C023 H02E 109.5 . . ?
C01A C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C017 C024 H02G 109.5 . . ?
C017 C024 H02H 109.5 . . ?
C017 C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C01P C025 C02O 121.1(4) . . ?
C01W C025 C01P 117.6(3) . . ?
C01W C025 C02O 121.3(3) . . ?
C00X C026 H02J 109.5 . . ?
C00X C026 H02K 109.5 . . ?
C00X C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 109.5 . . ?
C01X C027 H027 119.8 . . ?
C02A C027 C01X 120.4(2) . . ?
C02A C027 H027 119.8 . . ?
C01N C028 H02M 109.5 . . ?
C01N C028 H02N 109.5 . . ?
C01N C028 H02O 109.5 . . ?
H02M C028 H02N 109.5 . . ?
H02M C028 H02O 109.5 . . ?
H02N C028 H02O 109.5 . . ?
H02P C029 H02Q 109.5 . . ?
H02P C029 H02R 109.5 . . ?
H02Q C029 H02R 109.5 . . ?
C02C C029 H02P 109.5 . . ?
C02C C029 H02Q 109.5 . . ?
C02C C029 H02R 109.5 . . ?
C01E C02A H02S 119.2 . . ?
C027 C02A C01E 121.6(3) . . ?
C027 C02A H02S 119.2 . . ?
C013 C02B H02T 109.5 . . ?
C013 C02B H02U 109.5 . . ?
C013 C02B H02V 109.5 . . ?
H02T C02B H02U 109.5 . . ?
H02T C02B H02V 109.5 . . ?
H02U C02B H02V 109.5 . . ?
C014 C02C C029 113.2(2) . . ?
C014 C02C H02W 108.4 . . ?
C014 C02C C02N 110.3(2) . . ?
C029 C02C H02W 108.4 . . ?
C029 C02C C02N 108.1(2) . . ?
C02N C02C H02W 108.4 . . ?
C017 C02D H02X 109.5 . . ?
C017 C02D H02Y 109.5 . . ?
C017 C02D HA 109.5 . . ?
H02X C02D H02Y 109.5 . . ?
H02X C02D HA 109.5 . . ?
H02Y C02D HA 109.5 . . ?
C01B C02E H02Z 109.5 . . ?
C01B C02E HB 109.5 . . ?
C01B C02E HC 109.5 . . ?
H02Z C02E HB 109.5 . . ?
H02Z C02E HC 109.5 . . ?
HB C02E HC 109.5 . . ?
C018 C02F H02 109.5 . . ?
C018 C02F HD 109.5 . . ?
C018 C02F HE 109.5 . . ?
H02 C02F HD 109.5 . . ?
H02 C02F HE 109.5 . . ?
HD C02F HE 109.5 . . ?
C01H C02G H6 120.0 . . ?
C01H C02G HF 120.0 . . ?
H6 C02G HF 120.0 . . ?
C01M C02H H7 109.5 . . ?
C01M C02H HG 109.5 . . ?
C01M C02H HH 109.5 . . ?
H7 C02H HG 109.5 . . ?
H7 C02H HH 109.5 . . ?
HG C02H HH 109.5 . . ?
C020 C02I H8 109.5 . . ?
C020 C02I HI 109.5 . . ?
C020 C02I HJ 109.5 . . ?
H8 C02I HI 109.5 . . ?
H8 C02I HJ 109.5 . . ?
HI C02I HJ 109.5 . . ?
C01N C02J H9 109.5 . . ?
C01N C02J HK 109.5 . . ?
C01N C02J HL 109.5 . . ?
H9 C02J HK 109.5 . . ?
H9 C02J HL 109.5 . . ?
HK C02J HL 109.5 . . ?
C022 C02K H10 109.5 . . ?
C022 C02K HM 109.5 . . ?
C022 C02K HN 109.5 . . ?
H10 C02K HM 109.5 . . ?
H10 C02K HN 109.5 . . ?
HM C02K HN 109.5 . . ?
C022 C02L H11 109.5 . . ?
C022 C02L HO 109.5 . . ?
C022 C02L HP 109.5 . . ?
H11 C02L HO 109.5 . . ?
H11 C02L HP 109.5 . . ?
HO C02L HP 109.5 . . ?
C01A C02M H12 109.5 . . ?
C01A C02M HQ 109.5 . . ?
C01A C02M HR 109.5 . . ?
H12 C02M HQ 109.5 . . ?
H12 C02M HR 109.5 . . ?
HQ C02M HR 109.5 . . ?
C02C C02N H13 109.5 . . ?
C02C C02N HS 109.5 . . ?
C02C C02N HT 109.5 . . ?
H13 C02N HS 109.5 . . ?
H13 C02N HT 109.5 . . ?
HS C02N HT 109.5 . . ?
C025 C02O H14 109.5 . . ?
C025 C02O HU 109.5 . . ?
C025 C02O HV 109.5 . . ?
H14 C02O HU 109.5 . . ?
H14 C02O HV 109.5 . . ?
HU C02O HV 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 112.9 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.5 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.5 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.9 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C1 H1A 109.5 . . ?
C8 C1 H1B 109.5 . . ?
C8 C1 H1C 109.5 . . ?
C1 C8 H8A 109.0 . . ?
C1 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C1 112.9 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.5 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.5 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.9 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.231
_oxdiff_exptl_absorpt_empirical_full_min 0.870
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_op_gauss
_database_code_depnum_ccdc_archive 'CCDC 2009286'
loop_
_audit_author_name
_audit_author_address
'Christoph Ziegler'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H76 N4 Ni P4 Si'
_chemical_formula_sum            'C56 H76 N4 Ni P4 Si'
_chemical_formula_weight         1015.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'H76 C56 N4 Ni1 P4 Si1'
_chemical_oxdiff_usercomment     'from n-hexane'
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'
Ni Ni -3.0029 0.5091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.4645(3)
_cell_length_b                   15.4359(3)
_cell_length_c                   42.6490(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11497.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16112
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.4250
_cell_measurement_theta_min      3.9640
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
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_absorpt_special_details   ?
_exptl_crystal_colour            'light red'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -27 0.0399
11 0 1 0.0413
11 3 -1 0.0770
10 0 -11 0.0394
-4 9 10 0.1647
-10 0 13 0.0639
-5 7 15 0.1508
-6 -8 8 0.1039
-9 0 18 0.0656
5 -6 -17 0.0953
-5 -8 11 0.1060
7 0 -22 0.0426
-4 -7 16 0.1055
-5 0 -24 0.0283
4 -3 -24 0.0545
-4 -7 17 0.1069
-4 1 26 0.0679
0 -8 -16 0.1071
-3 -6 22 0.0954
1 10 4 0.1655
-6 2 22 0.0883
2 -1 -27 0.0386
-3 0 27 0.0576
-2 -4 24 0.0892
9 0 -18 0.0426
1 10 1 0.1692
-1 -1 27 0.0558
10 0 12 0.0563
10 0 -13 0.0410
-11 0 -9 0.0331
-9 -6 -3 0.0835
-11 0 -1 0.0478

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.088
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
1.3174 -0.5803 -27.4490 -0.2296 -0.9577 0.1734
11.3234 0.1345 0.8996 0.9370 -0.3316 -0.1103
10.7422 3.1615 -0.7555 0.8288 -0.3952 -0.3960
10.4704 -0.0433 -10.5755 0.7251 -0.6878 -0.0327
-4.1764 8.6207 9.8421 -0.3313 0.3874 -0.8603
-9.9540 0.0386 13.2204 -0.6495 0.7602 0.0167
-4.9741 7.2896 14.6589 -0.3187 0.5861 -0.7450
-6.1652 -7.8303 8.3928 -0.2967 0.5468 0.7829
-8.6006 -0.0390 18.0174 -0.4773 0.8787 -0.0090
5.1757 -6.3180 -17.4184 0.2877 -0.6936 0.6604
-5.2193 -7.8890 11.2991 -0.1819 0.6147 0.7675
6.8492 -0.0162 -22.0491 0.2839 -0.9577 0.0474
-4.3055 -7.2595 15.8860 -0.0577 0.7339 0.6768
-5.4404 -0.0811 -24.2833 -0.7499 -0.6407 0.1650
4.1720 -2.9507 -24.4267 0.0732 -0.9264 0.3694
-3.5603 -7.1448 17.3210 0.0199 0.7573 0.6528
-3.6066 0.6313 26.1856 0.0256 0.9878 -0.1538
0.3863 -8.1782 -16.0118 -0.0625 -0.4775 0.8764
-2.8487 -5.5953 21.8624 0.1150 0.8734 0.4733
1.0295 9.8985 3.5982 -0.0002 0.0009 -1.0000
-6.3746 2.2224 22.0587 -0.2739 0.9235 -0.2687
2.3848 -1.1832 -26.8678 -0.1270 -0.9669 0.2213
-2.5702 -0.0936 26.9575 0.1297 0.9870 -0.0944
-1.7797 -4.4558 24.3945 0.2194 0.9143 0.3406
8.6006 0.0390 -18.0174 0.4773 -0.8787 0.0090
1.1454 9.9587 1.4724 -0.0183 -0.0747 -0.9970
-1.4784 -0.7715 27.3588 0.2330 0.9717 -0.0385
10.2101 -0.0267 12.0070 0.9875 0.0779 -0.1367
9.9285 -0.2924 -13.3132 0.6496 -0.7602 0.0090
-10.6610 -0.0883 -9.3757 -0.9899 0.0257 0.1395
-8.9668 -6.0328 -2.8038 -0.6905 0.2445 0.6807
-11.3254 0.0281 -0.8424 -0.9385 0.3321 0.0940

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            46160
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.993
_diffrn_reflns_theta_min         3.271
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 114.00   1.00   15.00    --   42.29  57.00  30.00  100
  2  ω     30.00  69.00   1.00   60.00    --  106.40 -30.00  90.00   39
  3  ω     33.00 121.00   1.00   60.00    --  106.40-125.00-150.00   88
  4  ω     77.00 158.00   1.00   60.00    --  106.40  61.00  60.00   81
  5  ω     33.00  77.00   1.00   60.00    --  106.40 -45.00 -30.00   44
  6  ω     78.00 158.00   1.00   60.00    --  106.40  30.00 -60.00   80
  7  ω     14.00 114.00   1.00   15.00    --   42.29  57.00-180.00  100
  8  ω    -32.00  67.00   1.00   15.00    --   42.29 -37.00  30.00   99
  9  ω     33.00  77.00   1.00   60.00    --  106.40 -45.00 -90.00   44
 10  ω     30.00  69.00   1.00   60.00    --  106.40 -30.00 150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0819015000
_diffrn_orient_matrix_UB_12      -0.0131127000
_diffrn_orient_matrix_UB_13      0.0125740000
_diffrn_orient_matrix_UB_21      -0.0318442000
_diffrn_orient_matrix_UB_22      -0.0087955000
_diffrn_orient_matrix_UB_23      0.0335483000
_diffrn_orient_matrix_UB_31      -0.0082028000
_diffrn_orient_matrix_UB_32      -0.0984901000
_diffrn_orient_matrix_UB_33      -0.0046270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9704
_reflns_number_total             11392
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.123
_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)+(0.0484P)²+24.2687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
P0 \\sim P006 \\sim P1 \\sim P004 \\sim P005: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N00C \\sim C00O \\sim C00P \\sim C00S \\sim C016 \\sim C019 \\sim C01E \\sim
C01H \\sim C01J \\sim C01M \\sim C01O \\sim C01S \\sim C01T \\sim C01U \\sim
N00D \\sim C1AA \\sim C0 \\sim C1 \\sim C6AA \\sim C9AA \\sim C7 \\sim C34
\\sim C0AA \\sim C2AA \\sim C3 \\sim C9 \\sim C6 \\sim C7AA \\sim C5AA \\sim
C01N \\sim C2 \\sim C017: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Others
 Sof(N00D)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C0)=Sof(C1)=Sof(H1A)=
 Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C9AA)=Sof(H9AA)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C34)=Sof(C0AA)=Sof(C2AA)=Sof(H2AA)=Sof(C3)=
 Sof(H3A)=Sof(C9)=Sof(H9A)=Sof(C6)=Sof(C2)=Sof(H2A)=1-FVAR(1)
 Sof(N00C)=Sof(C00O)=Sof(C00P)=Sof(C00S)=Sof(H00S)=Sof(C016)=Sof(C017)=
 Sof(H017)=Sof(C019)=Sof(C01E)=Sof(H01Q)=Sof(C01H)=Sof(H01W)=Sof(C01J)=
 Sof(H01Z)=Sof(C01M)=Sof(H2)=Sof(HE)=Sof(HF)=Sof(C01N)=Sof(H3)=Sof(HG)=Sof(HH)=
 Sof(C01O)=Sof(H4)=Sof(C01S)=Sof(H8)=Sof(HO)=Sof(HP)=Sof(C01T)=Sof(H9)=Sof(HQ)=
 Sof(HR)=Sof(C01U)=Sof(H10)=Sof(HS)=Sof(HT)=FVAR(1)
 Sof(P0)=Sof(P1)=1-FVAR(2)
 Sof(P004)=Sof(P006)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00X(H00X), C00Y(H00Y), C010(H010),
 C01H(H01W), C01O(H4), C1(H1A), C9AA(H9AA)
4.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00N(H00N), C00S(H00S), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Z(H00Z), C011(H011), C012(H012), C015(H015), C017(H017),
 C01A(H01J), C01E(H01Q), C01J(H01Z), C2AA(H2AA), C3(H3A), C9(H9A), C2(H2A)
4.c Fitted hexagon refined as free rotating group:
 C34(C0AA,C2AA,C3,C9,C6)
4.d X=CH2 refined with riding coordinates:
 C01F(H01R,H01S)
4.e Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C014(H01D,H01E,H01F), C018(H01G,H01H,H01I), C01C(H01K,
 H01L,H01M), C01D(H01N,H01O,H01P), C01G(H01T,H01U,H01V), C01I(H01X,H01Y,H),
 C01K(H01,HA,HB), C01L(H1,HC,HD), C01M(H2,HE,HF), C01N(H3,HG,HH), C01P(H5,HI,
 HJ), C01Q(H6,HK,HL), C01R(H7,HM,HN), C01S(H8,HO,HP), C01T(H9,HQ,HR), C01U(H10,
 HS,HT), C1AA(H1AA,H1AB,H1AC), C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC),
 C7AA(H7AA,H7AB,H7AC), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ni01 Ni 0.39950(4) 0.51644(4) 0.60023(2) 0.04342(18) Uani 1 1 d . . . . .
Si00 Si 0.53550(5) 0.73419(6) 0.64284(2) 0.0307(2) Uani 1 1 d . . . . .
P003 P 0.46189(5) 0.63172(6) 0.59114(2) 0.0356(2) Uani 1 1 d . . . . .
P004 P 0.4121(3) 0.7091(5) 0.63076(15) 0.0288(10) Uani 0.69(4) 1 d . U P A 1
P005 P 0.55989(6) 0.60311(7) 0.62367(3) 0.0477(3) Uani 1 1 d . . . . .
P006 P 0.4468(7) 0.5714(4) 0.64234(14) 0.0339(10) Uani 0.69(4) 1 d . U P A 1
N007 N 0.33223(16) 0.36492(17) 0.56608(6) 0.0325(6) Uani 1 1 d . . . . .
N008 N 0.30418(16) 0.36545(18) 0.61476(6) 0.0327(6) Uani 1 1 d . . . . .
N009 N 0.55339(17) 0.74964(18) 0.68242(7) 0.0350(6) Uani 1 1 d . . . . .
C00A C 0.3672(2) 0.3861(2) 0.53640(8) 0.0353(7) Uani 1 1 d . . . . .
C00B C 0.3429(2) 0.4112(2) 0.59261(8) 0.0349(7) Uani 1 1 d . . . . .
N00C N 0.5772(2) 0.8244(2) 0.62529(9) 0.0331(8) Uani 0.823(3) 1 d . U P A 1
C00D C 0.5312(2) 0.6843(2) 0.70502(8) 0.0368(8) Uani 1 1 d . . . . .
C00E C 0.27139(19) 0.2920(2) 0.60211(8) 0.0360(7) Uani 1 1 d . . . . .
H00E H 0.242662 0.250742 0.612811 0.043 Uiso 1 1 calc R U . . .
C00F C 0.2441(2) 0.4504(2) 0.65639(8) 0.0385(8) Uani 1 1 d . . . . .
C00G C 0.2886(2) 0.2912(2) 0.57165(8) 0.0361(7) Uani 1 1 d . . . . .
H00G H 0.274337 0.249550 0.557028 0.043 Uiso 1 1 calc R U . . .
C00H C 0.3015(2) 0.3926(2) 0.64713(8) 0.0360(8) Uani 1 1 d . . . . .
C00I C 0.4601(2) 0.6912(2) 0.72013(8) 0.0390(8) Uani 1 1 d . . . . .
C00J C 0.5828(2) 0.6175(3) 0.71237(9) 0.0442(9) Uani 1 1 d . . . . .
C00K C 0.4407(2) 0.3557(2) 0.53031(9) 0.0412(8) Uani 1 1 d . . . . .
C00L C 0.3259(2) 0.4369(2) 0.51510(9) 0.0409(8) Uani 1 1 d . . . . .
C00M C 0.3596(2) 0.3643(3) 0.66739(8) 0.0402(8) Uani 1 1 d . . . . .
C00N C 0.2479(3) 0.4823(3) 0.68662(9) 0.0474(9) Uani 1 1 d . . . . .
H00N H 0.210226 0.520263 0.693622 0.057 Uiso 1 1 calc R U . . .
C00O C 0.6086(3) 0.8132(3) 0.59396(11) 0.0373(10) Uani 0.823(3) 1 d . U P A 1
C00P C 0.5676(3) 0.8383(4) 0.56732(13) 0.0410(11) Uani 0.823(3) 1 d . U P A 1
C00Q C 0.4023(2) 0.7623(3) 0.71310(9) 0.0464(9) Uani 1 1 d . . . . .
H00Q H 0.421243 0.795407 0.695085 0.056 Uiso 1 1 calc R U . . .
C00R C 0.1811(2) 0.4790(2) 0.63421(9) 0.0445(9) Uani 1 1 d . . . . .
H00R H 0.181820 0.440303 0.615985 0.053 Uiso 1 1 calc R U . . .
C00S C 0.6002(5) 0.8227(4) 0.53783(15) 0.0511(13) Uani 0.823(3) 1 d . U P A 1
H00S H 0.573592 0.839164 0.519899 0.061 Uiso 0.823(3) 1 calc R U P A 1
C00T C 0.2472(3) 0.4730(3) 0.52246(9) 0.0501(10) Uani 1 1 d . . . . .
H00T H 0.227437 0.441776 0.540760 0.060 Uiso 1 1 calc R U . . .
C00U C 0.3609(3) 0.4561(3) 0.48666(9) 0.0517(10) Uani 1 1 d . . . . .
H00U H 0.335104 0.489622 0.471950 0.062 Uiso 1 1 calc R U . . .
C00V C 0.4332(3) 0.4262(3) 0.48000(10) 0.0546(11) Uani 1 1 d . . . . .
H00V H 0.455706 0.439573 0.460837 0.066 Uiso 1 1 calc R U . . .
C00W C 0.4422(3) 0.6303(3) 0.74304(9) 0.0503(10) Uani 1 1 d . . . . .
H00W H 0.395310 0.633568 0.753291 0.060 Uiso 1 1 calc R U . . .
C00X C 0.6604(2) 0.6083(3) 0.69683(11) 0.0549(11) Uani 1 1 d . . . . .
H00X H 0.660227 0.644673 0.677989 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.4196(2) 0.2987(3) 0.65780(10) 0.0492(10) Uani 1 1 d . . . . .
H00Y H 0.404855 0.275420 0.637288 0.059 Uiso 1 1 calc R U . . .
C00Z C 0.3606(2) 0.3997(3) 0.69725(9) 0.0493(10) Uani 1 1 d . . . . .
H00Z H 0.398650 0.382960 0.711239 0.059 Uiso 1 1 calc R U . . .
C010 C 0.4851(2) 0.3037(3) 0.55437(11) 0.0531(10) Uani 1 1 d . . . . .
H010 H 0.452046 0.297262 0.572792 0.064 Uiso 1 1 calc R U . . .
C011 C 0.3067(3) 0.4589(3) 0.70667(9) 0.0501(10) Uani 1 1 d . . . . .
H011 H 0.309611 0.483385 0.726566 0.060 Uiso 1 1 calc R U . . .
C012 C 0.4728(2) 0.3765(3) 0.50150(10) 0.0506(10) Uani 1 1 d . . . . .
H012 H 0.521606 0.356659 0.496610 0.061 Uiso 1 1 calc R U . . .
C013 C 0.3235(2) 0.7268(3) 0.70457(10) 0.0539(10) Uani 1 1 d . . . . .
H01A H 0.328590 0.684848 0.688091 0.081 Uiso 1 1 calc R U . . .
H01B H 0.291251 0.773377 0.697614 0.081 Uiso 1 1 calc R U . . .
H01C H 0.301011 0.699833 0.722648 0.081 Uiso 1 1 calc R U . . .
C014 C 0.1960(3) 0.5715(3) 0.62257(10) 0.0508(10) Uani 1 1 d . . . . .
H01D H 0.193038 0.610986 0.639902 0.076 Uiso 1 1 calc R U . . .
H01E H 0.158168 0.586722 0.607189 0.076 Uiso 1 1 calc R U . . .
H01F H 0.246019 0.574555 0.613320 0.076 Uiso 1 1 calc R U . . .
C015 C 0.5617(3) 0.5587(3) 0.73557(10) 0.0560(11) Uani 1 1 d . . . . .
H015 H 0.595173 0.514152 0.740850 0.067 Uiso 1 1 calc R U . . .
C016 C 0.5992(2) 0.8989(3) 0.64265(11) 0.0385(9) Uani 0.823(3) 1 d . U P A 1
C017 C 0.6008(3) 0.8977(3) 0.67414(11) 0.0412(10) Uani 0.823(3) 1 d . U P A 1
H017 H 0.611970 0.950253 0.683787 0.049 Uiso 0.823(3) 1 calc R U P A 1
C018 C 0.1020(2) 0.4728(3) 0.64936(11) 0.0526(10) Uani 1 1 d . . . . .
H01G H 0.092247 0.413933 0.655436 0.079 Uiso 1 1 calc R U . . .
H01H H 0.063757 0.491163 0.634610 0.079 Uiso 1 1 calc R U . . .
H01I H 0.100239 0.509401 0.667540 0.079 Uiso 1 1 calc R U . . .
C019 C 0.6817(3) 0.7767(3) 0.59119(12) 0.0446(10) Uani 0.823(3) 1 d . U P A 1
C01A C 0.4929(3) 0.5649(3) 0.75081(11) 0.0586(11) Uani 1 1 d . . . . .
H01J H 0.480283 0.525226 0.766380 0.070 Uiso 1 1 calc R U . . .
C01B C 0.5874(3) 0.8257(3) 0.69489(10) 0.0528(11) Uani 1 1 d . . . . .
C01C C 0.4228(3) 0.2233(3) 0.68083(11) 0.0600(12) Uani 1 1 d . . . . .
H01K H 0.441026 0.243548 0.700746 0.090 Uiso 1 1 calc R U . . .
H01L H 0.456796 0.179579 0.672936 0.090 Uiso 1 1 calc R U . . .
H01M H 0.372436 0.199178 0.683300 0.090 Uiso 1 1 calc R U . . .
C01D C 0.1904(3) 0.4603(3) 0.49573(11) 0.0652(13) Uani 1 1 d . . . . .
H01N H 0.206687 0.493328 0.477861 0.098 Uiso 1 1 calc R U . . .
H01O H 0.140632 0.479471 0.502239 0.098 Uiso 1 1 calc R U . . .
H01P H 0.188248 0.400010 0.490246 0.098 Uiso 1 1 calc R U . . .
C01E C 0.6703(4) 0.7839(4) 0.53483(14) 0.0550(14) Uani 0.823(3) 1 d . U P A 1
H01Q H 0.690407 0.772295 0.515072 0.066 Uiso 0.823(3) 1 calc R U P A 1
C01F C 0.6029(3) 0.8340(3) 0.72623(10) 0.0712(15) Uani 1 1 d . . . . .
H01R H 0.591020 0.789128 0.739933 0.085 Uiso 1 1 calc R U . . .
H01S H 0.625210 0.884555 0.733799 0.085 Uiso 1 1 calc R U . . .
C01G C 0.2534(3) 0.5686(3) 0.53131(12) 0.0672(13) Uani 1 1 d . . . . .
H01T H 0.286836 0.574817 0.549027 0.101 Uiso 1 1 calc R U . . .
H01U H 0.203521 0.590489 0.536578 0.101 Uiso 1 1 calc R U . . .
H01V H 0.273587 0.600730 0.513902 0.101 Uiso 1 1 calc R U . . .
C01H C 0.4895(4) 0.8811(4) 0.56965(14) 0.0496(12) Uani 0.823(3) 1 d . U P A 1
H01W H 0.474588 0.882836 0.591792 0.060 Uiso 0.823(3) 1 calc R U P A 1
C01I C 0.3949(3) 0.8250(3) 0.74087(12) 0.0699(14) Uani 1 1 d . . . . .
H01X H 0.373724 0.794858 0.758550 0.105 Uiso 1 1 calc R U . . .
H01Y H 0.361803 0.872110 0.735193 0.105 Uiso 1 1 calc R U . . .
H H 0.444535 0.847194 0.746241 0.105 Uiso 1 1 calc R U . . .
C01J C 0.7106(3) 0.7622(4) 0.56138(13) 0.0532(12) Uani 0.823(3) 1 d . U P A 1
H01Z H 0.758761 0.737082 0.559282 0.064 Uiso 0.823(3) 1 calc R U P A 1
C01K C 0.4982(3) 0.3389(4) 0.65450(16) 0.0838(18) Uani 1 1 d . . . . .
H01 H 0.496782 0.382939 0.638600 0.126 Uiso 1 1 calc R U . . .
HA H 0.534476 0.295088 0.648695 0.126 Uiso 1 1 calc R U . . .
HB H 0.513119 0.364361 0.674112 0.126 Uiso 1 1 calc R U . . .
C01L C 0.6777(3) 0.5150(4) 0.68655(14) 0.0775(16) Uani 1 1 d . . . . .
H1 H 0.686592 0.479726 0.704719 0.116 Uiso 1 1 calc R U . . .
HC H 0.722366 0.514524 0.673448 0.116 Uiso 1 1 calc R U . . .
HD H 0.634841 0.492418 0.675039 0.116 Uiso 1 1 calc R U . . .
C01M C 0.6180(3) 0.9786(3) 0.62497(13) 0.0547(13) Uani 0.823(3) 1 d . U P A 1
H2 H 0.653067 0.964763 0.608370 0.082 Uiso 0.823(3) 1 calc R U P A 1
HE H 0.641146 1.019994 0.638829 0.082 Uiso 0.823(3) 1 calc R U P A 1
HF H 0.572023 1.002635 0.616236 0.082 Uiso 0.823(3) 1 calc R U P A 1
C01N C 0.4266(3) 0.8333(4) 0.55130(14) 0.0593(14) Uani 0.823(3) 1 d . U P A 1
H3 H 0.437694 0.835858 0.529272 0.089 Uiso 0.823(3) 1 calc R U P A 1
HG H 0.377997 0.860300 0.555258 0.089 Uiso 0.823(3) 1 calc R U P A 1
HH H 0.424701 0.773877 0.557900 0.089 Uiso 0.823(3) 1 calc R U P A 1
C01O C 0.7303(3) 0.7550(4) 0.61991(14) 0.0580(13) Uani 0.823(3) 1 d . U P A 1
H4 H 0.695026 0.746445 0.637520 0.070 Uiso 0.823(3) 1 calc R U P A 1
C01P C 0.7250(3) 0.6404(5) 0.71813(14) 0.0885(19) Uani 1 1 d . . . . .
H5 H 0.717494 0.700718 0.722696 0.133 Uiso 1 1 calc R U . . .
HI H 0.773268 0.632727 0.707732 0.133 Uiso 1 1 calc R U . . .
HJ H 0.724739 0.607903 0.737321 0.133 Uiso 1 1 calc R U . . .
C01Q C 0.5049(5) 0.2140(4) 0.54330(17) 0.113(3) Uani 1 1 d . . . . .
H6 H 0.458723 0.182771 0.538684 0.170 Uiso 1 1 calc R U . . .
HK H 0.532833 0.184188 0.559417 0.170 Uiso 1 1 calc R U . . .
HL H 0.535827 0.217700 0.524740 0.170 Uiso 1 1 calc R U . . .
C01R C 0.5561(3) 0.3521(4) 0.56489(17) 0.098(2) Uani 1 1 d . . . . .
H7 H 0.590950 0.357406 0.547599 0.147 Uiso 1 1 calc R U . . .
HM H 0.580346 0.320901 0.581624 0.147 Uiso 1 1 calc R U . . .
HN H 0.541856 0.408806 0.572112 0.147 Uiso 1 1 calc R U . . .
C01S C 0.4933(4) 0.9754(4) 0.55731(17) 0.0730(17) Uani 0.823(3) 1 d . U P A 1
H8 H 0.534532 1.005497 0.567459 0.109 Uiso 0.823(3) 1 calc R U P A 1
HO H 0.445866 1.004357 0.561743 0.109 Uiso 0.823(3) 1 calc R U P A 1
HP H 0.501854 0.974823 0.535074 0.109 Uiso 0.823(3) 1 calc R U P A 1
C01T C 0.7771(4) 0.6738(5) 0.61687(18) 0.0771(19) Uani 0.823(3) 1 d . U P A 1
H9 H 0.747863 0.630540 0.606004 0.116 Uiso 0.823(3) 1 calc R U P A 1
HQ H 0.790340 0.652922 0.637356 0.116 Uiso 0.823(3) 1 calc R U P A 1
HR H 0.822945 0.686164 0.605292 0.116 Uiso 0.823(3) 1 calc R U P A 1
C01U C 0.7828(3) 0.8305(5) 0.62855(17) 0.0762(18) Uani 0.823(3) 1 d . U P A 1
H10 H 0.816168 0.843147 0.611249 0.114 Uiso 0.823(3) 1 calc R U P A 1
HS H 0.812904 0.815188 0.646561 0.114 Uiso 0.823(3) 1 calc R U P A 1
HT H 0.752441 0.880681 0.633285 0.114 Uiso 0.823(3) 1 calc R U P A 1
N00D N 0.6101(12) 0.7957(13) 0.6241(4) 0.037(2) Uani 0.177(3) 1 d . U P A 2
C1AA C 0.5557(19) 0.9962(15) 0.5785(7) 0.069(6) Uani 0.177(3) 1 d . U P A 2
H1AA H 0.566197 1.009039 0.556890 0.103 Uiso 0.177(3) 1 calc R U P A 2
H1AB H 0.601675 1.002686 0.590576 0.103 Uiso 0.177(3) 1 calc R U P A 2
H1AC H 0.517346 1.035339 0.586221 0.103 Uiso 0.177(3) 1 calc R U P A 2
C0 C 0.6607(12) 0.8522(13) 0.6390(5) 0.043(2) Uani 0.177(3) 1 d . U P A 2
C1 C 0.7235(14) 0.6656(16) 0.6009(6) 0.052(3) Uani 0.177(3) 1 d . U P A 2
H1A H 0.704701 0.669025 0.622532 0.062 Uiso 0.177(3) 1 calc R U P A 2
C5AA C 0.7251(13) 0.5737(14) 0.5896(6) 0.049(5) Uani 0.177(3) 1 d . U P A 2
H5AA H 0.757101 0.569614 0.571385 0.074 Uiso 0.177(3) 1 calc R U P A 2
H5AB H 0.674039 0.555641 0.584370 0.074 Uiso 0.177(3) 1 calc R U P A 2
H5AC H 0.745009 0.536991 0.605840 0.074 Uiso 0.177(3) 1 calc R U P A 2
C6AA C 0.7102(17) 0.9033(18) 0.6227(7) 0.064(5) Uani 0.177(3) 1 d . U P A 2
H6AA H 0.735435 0.869291 0.606958 0.097 Uiso 0.177(3) 1 calc R U P A 2
H6AB H 0.747659 0.926881 0.636818 0.097 Uiso 0.177(3) 1 calc R U P A 2
H6AC H 0.682471 0.949613 0.612926 0.097 Uiso 0.177(3) 1 calc R U P A 2
C7AA C 0.453(2) 0.888(2) 0.5637(8) 0.062(5) Uani 0.177(3) 1 d . U P A 2
H7AA H 0.428194 0.943422 0.560787 0.093 Uiso 0.177(3) 1 calc R U P A 2
H7AB H 0.419830 0.850742 0.575423 0.093 Uiso 0.177(3) 1 calc R U P A 2
H7AC H 0.463776 0.863047 0.543683 0.093 Uiso 0.177(3) 1 calc R U P A 2
C9AA C 0.5261(16) 0.9013(15) 0.5814(6) 0.049(3) Uani 0.177(3) 1 d . U P A 2
H9AA H 0.514781 0.891142 0.603578 0.059 Uiso 0.177(3) 1 calc R U P A 2
C7 C 0.8053(18) 0.687(2) 0.5993(9) 0.075(5) Uani 0.177(3) 1 d . U P A 2
H7A H 0.834826 0.639468 0.607189 0.112 Uiso 0.177(3) 1 calc R U P A 2
H7B H 0.815175 0.737798 0.611641 0.112 Uiso 0.177(3) 1 calc R U P A 2
H7C H 0.819234 0.698065 0.577854 0.112 Uiso 0.177(3) 1 calc R U P A 2
C34 C 0.6240(12) 0.7846(13) 0.5917(4) 0.038(2) Uani 0.177(3) 1 d G U P A 2
C0AA C 0.6800(9) 0.7307(11) 0.5792(4) 0.045(2) Uani 0.177(3) 1 d G U P A 2
C2AA C 0.6928(10) 0.7294(12) 0.5470(4) 0.049(3) Uani 0.177(3) 1 d G U P A 2
H2AA H 0.730210 0.693350 0.538660 0.058 Uiso 0.177(3) 1 calc R U P A 2
C3 C 0.6496(15) 0.7820(16) 0.5274(3) 0.051(3) Uani 0.177(3) 1 d G U P A 2
H3A H 0.658121 0.781158 0.505833 0.061 Uiso 0.177(3) 1 calc R U P A 2
C9 C 0.5936(16) 0.8359(18) 0.5398(5) 0.049(3) Uani 0.177(3) 1 d G U P A 2
H9A H 0.564673 0.871104 0.526689 0.059 Uiso 0.177(3) 1 calc R U P A 2
C6 C 0.5808(14) 0.8372(16) 0.5720(6) 0.044(2) Uani 0.177(3) 1 d G U P A 2
P0 P 0.4252(14) 0.5865(18) 0.6417(3) 0.040(3) Uani 0.31(4) 1 d . U P A 2
P1 P 0.4186(13) 0.730(2) 0.6278(5) 0.051(3) Uani 0.31(4) 1 d . U P A 2
C2 C 0.6544(13) 0.8583(14) 0.6721(5) 0.044(3) Uani 0.177(3) 1 d . U P A 2
H2A H 0.695343 0.885288 0.682048 0.052 Uiso 0.177(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni01 P003 2.1223(10) . ?
Ni01 P006 2.151(6) . ?
Ni01 C00B 1.930(3) . ?
Ni01 P0 2.120(13) . ?
Si00 P004 2.249(5) . ?
Si00 P005 2.2236(13) . ?
Si00 N009 1.733(3) . ?
Si00 N00C 1.741(4) . ?
Si00 N00D 1.801(18) . ?
Si00 P1 2.14(2) . ?
P003 P004 2.244(6) . ?
P003 P005 2.2469(14) . ?
P003 P006 2.389(6) . ?
P003 P0 2.354(14) . ?
P003 P1 2.305(17) . ?
P004 P006 2.265(6) . ?
P005 P006 2.186(11) . ?
P005 P0 2.49(2) . ?
N007 C00A 1.443(4) . ?
N007 C00B 1.351(4) . ?
N007 C00G 1.389(4) . ?
N008 C00B 1.359(4) . ?
N008 C00E 1.380(4) . ?
N008 C00H 1.444(4) . ?
N009 C00D 1.448(4) . ?
N009 C01B 1.420(5) . ?
C00A C00K 1.391(5) . ?
C00A C00L 1.401(5) . ?
N00C C00O 1.454(6) . ?
N00C C016 1.421(5) . ?
C00D C00I 1.402(5) . ?
C00D C00J 1.406(5) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.333(5) . ?
C00F C00H 1.398(5) . ?
C00F C00N 1.382(5) . ?
C00F C00R 1.517(5) . ?
C00G H00G 0.9300 . ?
C00H C00M 1.403(5) . ?
C00I C00Q 1.522(6) . ?
C00I C00W 1.392(5) . ?
C00J C00X 1.514(6) . ?
C00J C015 1.392(6) . ?
C00K C010 1.517(5) . ?
C00K C012 1.388(6) . ?
C00L C00T 1.515(6) . ?
C00L C00U 1.391(5) . ?
C00M C00Y 1.514(6) . ?
C00M C00Z 1.386(5) . ?
C00N H00N 0.9300 . ?
C00N C011 1.384(6) . ?
C00O C00P 1.397(7) . ?
C00O C019 1.400(7) . ?
C00P C00S 1.401(7) . ?
C00P C01H 1.519(8) . ?
C00Q H00Q 0.9800 . ?
C00Q C013 1.525(6) . ?
C00Q C01I 1.534(6) . ?
C00R H00R 0.9800 . ?
C00R C014 1.533(5) . ?
C00R C018 1.529(6) . ?
C00S H00S 0.9300 . ?
C00S C01E 1.370(9) . ?
C00T H00T 0.9800 . ?
C00T C01D 1.523(6) . ?
C00T C01G 1.528(6) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.374(6) . ?
C00V H00V 0.9300 . ?
C00V C012 1.381(6) . ?
C00W H00W 0.9300 . ?
C00W C01A 1.382(6) . ?
C00X H00X 0.9800 . ?
C00X C01L 1.536(7) . ?
C00X C01P 1.531(6) . ?
C00Y H00Y 0.9800 . ?
C00Y C01C 1.524(6) . ?
C00Y C01K 1.514(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.372(6) . ?
C010 H010 0.9800 . ?
C010 C01Q 1.503(7) . ?
C010 C01R 1.516(7) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H015 0.9300 . ?
C015 C01A 1.370(7) . ?
C016 C017 1.343(6) . ?
C016 C01M 1.479(7) . ?
C017 H017 0.9300 . ?
C017 C01B 1.440(6) . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C019 C01J 1.387(7) . ?
C019 C01O 1.527(7) . ?
C01A H01J 0.9300 . ?
C01B C01F 1.369(6) . ?
C01B C2 1.60(2) . ?
C01C H01K 0.9600 . ?
C01C H01L 0.9600 . ?
C01C H01M 0.9600 . ?
C01D H01N 0.9600 . ?
C01D H01O 0.9600 . ?
C01D H01P 0.9600 . ?
C01E H01Q 0.9300 . ?
C01E C01J 1.375(8) . ?
C01F H01R 0.9300 . ?
C01F H01S 0.9300 . ?
C01G H01T 0.9600 . ?
C01G H01U 0.9600 . ?
C01G H01V 0.9600 . ?
C01H H01W 0.9800 . ?
C01H C01N 1.538(9) . ?
C01H C01S 1.549(8) . ?
C01I H01X 0.9600 . ?
C01I H01Y 0.9600 . ?
C01I H 0.9600 . ?
C01J H01Z 0.9300 . ?
C01K H01 0.9600 . ?
C01K HA 0.9600 . ?
C01K HB 0.9600 . ?
C01L H1 0.9600 . ?
C01L HC 0.9600 . ?
C01L HD 0.9600 . ?
C01M H2 0.9600 . ?
C01M HE 0.9600 . ?
C01M HF 0.9600 . ?
C01N H3 0.9600 . ?
C01N HG 0.9600 . ?
C01N HH 0.9600 . ?
C01O H4 0.9800 . ?
C01O C01T 1.502(8) . ?
C01O C01U 1.529(8) . ?
C01P H5 0.9600 . ?
C01P HI 0.9600 . ?
C01P HJ 0.9600 . ?
C01Q H6 0.9600 . ?
C01Q HK 0.9600 . ?
C01Q HL 0.9600 . ?
C01R H7 0.9600 . ?
C01R HM 0.9600 . ?
C01R HN 0.9600 . ?
C01S H8 0.9600 . ?
C01S HO 0.9600 . ?
C01S HP 0.9600 . ?
C01T H9 0.9600 . ?
C01T HQ 0.9600 . ?
C01T HR 0.9600 . ?
C01U H10 0.9600 . ?
C01U HS 0.9600 . ?
C01U HT 0.9600 . ?
N00D C0 1.40(3) . ?
N00D C34 1.41(2) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA C9AA 1.56(3) . ?
C0 C6AA 1.36(3) . ?
C0 C2 1.42(3) . ?
C1 H1A 0.9800 . ?
C1 C5AA 1.50(3) . ?
C1 C7 1.47(4) . ?
C1 C0AA 1.56(3) . ?
C5AA H5AA 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 0.9600 . ?
C6AA H6AA 0.9600 . ?
C6AA H6AB 0.9600 . ?
C6AA H6AC 0.9600 . ?
C7AA H7AA 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 0.9600 . ?
C7AA C9AA 1.50(4) . ?
C9AA H9AA 0.9800 . ?
C9AA C6 1.43(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C34 C0AA 1.3900 . ?
C34 C6 1.3900 . ?
C0AA C2AA 1.3900 . ?
C2AA H2AA 0.9300 . ?
C2AA C3 1.3900 . ?
C3 H3A 0.9300 . ?
C3 C9 1.3900 . ?
C9 H9A 0.9300 . ?
C9 C6 1.3900 . ?
P0 P1 2.296(16) . ?
C2 H2A 0.9300 . ?

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
P003 Ni01 P006 67.97(18) . . ?
C00B Ni01 P003 159.79(11) . . ?
C00B Ni01 P006 132.0(2) . . ?
C00B Ni01 P0 132.7(4) . . ?
P0 Ni01 P003 67.4(4) . . ?
P005 Si00 P004 86.71(19) . . ?
N009 Si00 P004 114.81(19) . . ?
N009 Si00 P005 116.68(11) . . ?
N009 Si00 N00C 103.49(16) . . ?
N009 Si00 N00D 103.3(6) . . ?
N009 Si00 P1 117.9(6) . . ?
N00C Si00 P004 116.1(2) . . ?
N00C Si00 P005 119.31(14) . . ?
N00D Si00 P005 100.2(7) . . ?
N00D Si00 P1 124.9(11) . . ?
P1 Si00 P005 92.6(6) . . ?
Ni01 P003 P004 96.32(16) . . ?
Ni01 P003 P005 96.52(5) . . ?
Ni01 P003 P006 56.59(17) . . ?
Ni01 P003 P0 56.2(4) . . ?
Ni01 P003 P1 105.0(9) . . ?
P004 P003 P005 86.25(16) . . ?
P004 P003 P006 58.42(16) . . ?
P005 P003 P006 56.2(3) . . ?
P005 P003 P0 65.4(7) . . ?
P005 P003 P1 87.8(4) . . ?
P1 P003 P0 59.0(4) . . ?
Si00 P004 P006 81.7(2) . . ?
P003 P004 Si00 83.88(18) . . ?
P003 P004 P006 64.0(2) . . ?
Si00 P005 P003 84.39(5) . . ?
Si00 P005 P0 78.4(6) . . ?
P003 P005 P0 59.4(5) . . ?
P006 P005 Si00 84.06(17) . . ?
P006 P005 P003 65.20(17) . . ?
Ni01 P006 P003 55.44(14) . . ?
Ni01 P006 P004 94.9(3) . . ?
Ni01 P006 P005 97.5(3) . . ?
P004 P006 P003 57.6(2) . . ?
P005 P006 P003 58.6(2) . . ?
P005 P006 P004 87.2(3) . . ?
C00B N007 C00A 123.9(3) . . ?
C00B N007 C00G 111.4(3) . . ?
C00G N007 C00A 124.6(3) . . ?
C00B N008 C00E 111.2(3) . . ?
C00B N008 C00H 122.0(3) . . ?
C00E N008 C00H 126.8(3) . . ?
C00D N009 Si00 120.3(2) . . ?
C01B N009 Si00 123.7(3) . . ?
C01B N009 C00D 116.0(3) . . ?
C00K C00A N007 118.5(3) . . ?
C00K C00A C00L 122.9(3) . . ?
C00L C00A N007 118.5(3) . . ?
N007 C00B Ni01 131.0(3) . . ?
N007 C00B N008 103.9(3) . . ?
N008 C00B Ni01 125.1(2) . . ?
C00O N00C Si00 117.2(3) . . ?
C016 N00C Si00 122.4(3) . . ?
C016 N00C C00O 118.3(4) . . ?
C00I C00D N009 119.4(3) . . ?
C00I C00D C00J 121.4(3) . . ?
C00J C00D N009 119.2(3) . . ?
N008 C00E H00E 126.4 . . ?
C00G C00E N008 107.1(3) . . ?
C00G C00E H00E 126.4 . . ?
C00H C00F C00R 122.0(3) . . ?
C00N C00F C00H 117.2(3) . . ?
C00N C00F C00R 120.8(4) . . ?
N007 C00G H00G 126.8 . . ?
C00E C00G N007 106.5(3) . . ?
C00E C00G H00G 126.8 . . ?
C00F C00H N008 118.6(3) . . ?
C00F C00H C00M 122.9(3) . . ?
C00M C00H N008 118.4(3) . . ?
C00D C00I C00Q 123.5(3) . . ?
C00W C00I C00D 118.0(4) . . ?
C00W C00I C00Q 118.4(4) . . ?
C00D C00J C00X 123.0(4) . . ?
C015 C00J C00D 117.8(4) . . ?
C015 C00J C00X 119.1(4) . . ?
C00A C00K C010 121.6(4) . . ?
C012 C00K C00A 117.4(4) . . ?
C012 C00K C010 121.0(4) . . ?
C00A C00L C00T 122.6(3) . . ?
C00U C00L C00A 117.2(4) . . ?
C00U C00L C00T 120.1(3) . . ?
C00H C00M C00Y 122.9(3) . . ?
C00Z C00M C00H 116.9(4) . . ?
C00Z C00M C00Y 120.3(3) . . ?
C00F C00N H00N 119.4 . . ?
C00F C00N C011 121.3(4) . . ?
C011 C00N H00N 119.4 . . ?
C00P C00O N00C 121.4(4) . . ?
C00P C00O C019 120.7(4) . . ?
C019 C00O N00C 117.9(4) . . ?
C00O C00P C00S 118.3(5) . . ?
C00O C00P C01H 121.8(5) . . ?
C00S C00P C01H 119.9(5) . . ?
C00I C00Q H00Q 107.8 . . ?
C00I C00Q C013 112.7(3) . . ?
C00I C00Q C01I 111.0(4) . . ?
C013 C00Q H00Q 107.8 . . ?
C013 C00Q C01I 109.6(4) . . ?
C01I C00Q H00Q 107.8 . . ?
C00F C00R H00R 108.0 . . ?
C00F C00R C014 110.5(3) . . ?
C00F C00R C018 112.0(3) . . ?
C014 C00R H00R 108.0 . . ?
C018 C00R H00R 108.0 . . ?
C018 C00R C014 110.4(3) . . ?
C00P C00S H00S 119.3 . . ?
C01E C00S C00P 121.5(5) . . ?
C01E C00S H00S 119.3 . . ?
C00L C00T H00T 107.7 . . ?
C00L C00T C01D 112.8(4) . . ?
C00L C00T C01G 110.0(4) . . ?
C01D C00T H00T 107.7 . . ?
C01D C00T C01G 110.8(4) . . ?
C01G C00T H00T 107.7 . . ?
C00L C00U H00U 119.5 . . ?
C00V C00U C00L 120.9(4) . . ?
C00V C00U H00U 119.5 . . ?
C00U C00V H00V 119.7 . . ?
C00U C00V C012 120.6(4) . . ?
C012 C00V H00V 119.7 . . ?
C00I C00W H00W 119.4 . . ?
C01A C00W C00I 121.2(4) . . ?
C01A C00W H00W 119.4 . . ?
C00J C00X H00X 107.6 . . ?
C00J C00X C01L 112.9(4) . . ?
C00J C00X C01P 111.7(4) . . ?
C01L C00X H00X 107.6 . . ?
C01P C00X H00X 107.6 . . ?
C01P C00X C01L 109.1(4) . . ?
C00M C00Y H00Y 107.8 . . ?
C00M C00Y C01C 111.3(4) . . ?
C01C C00Y H00Y 107.8 . . ?
C01K C00Y C00M 112.2(4) . . ?
C01K C00Y H00Y 107.8 . . ?
C01K C00Y C01C 109.9(4) . . ?
C00M C00Z H00Z 119.2 . . ?
C011 C00Z C00M 121.5(4) . . ?
C011 C00Z H00Z 119.2 . . ?
C00K C010 H010 107.1 . . ?
C01Q C010 C00K 113.1(4) . . ?
C01Q C010 H010 107.1 . . ?
C01Q C010 C01R 111.1(5) . . ?
C01R C010 C00K 110.9(4) . . ?
C01R C010 H010 107.1 . . ?
C00N C011 H011 119.9 . . ?
C00Z C011 C00N 120.1(4) . . ?
C00Z C011 H011 119.9 . . ?
C00K C012 H012 119.5 . . ?
C00V C012 C00K 120.9(4) . . ?
C00V C012 H012 119.5 . . ?
C00Q C013 H01A 109.5 . . ?
C00Q C013 H01B 109.5 . . ?
C00Q C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00R C014 H01D 109.5 . . ?
C00R C014 H01E 109.5 . . ?
C00R C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00J C015 H015 119.2 . . ?
C01A C015 C00J 121.6(4) . . ?
C01A C015 H015 119.2 . . ?
N00C C016 C01M 117.8(4) . . ?
C017 C016 N00C 121.1(4) . . ?
C017 C016 C01M 121.1(4) . . ?
C016 C017 H017 115.8 . . ?
C016 C017 C01B 128.4(4) . . ?
C01B C017 H017 115.8 . . ?
C00R C018 H01G 109.5 . . ?
C00R C018 H01H 109.5 . . ?
C00R C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C00O C019 C01O 121.8(4) . . ?
C01J C019 C00O 118.3(5) . . ?
C01J C019 C01O 119.8(5) . . ?
C00W C01A H01J 120.0 . . ?
C015 C01A C00W 119.9(4) . . ?
C015 C01A H01J 120.0 . . ?
N009 C01B C017 118.4(3) . . ?
N009 C01B C2 109.8(8) . . ?
C01F C01B N009 121.7(4) . . ?
C01F C01B C017 119.7(4) . . ?
C01F C01B C2 114.8(8) . . ?
C00Y C01C H01K 109.5 . . ?
C00Y C01C H01L 109.5 . . ?
C00Y C01C H01M 109.5 . . ?
H01K C01C H01L 109.5 . . ?
H01K C01C H01M 109.5 . . ?
H01L C01C H01M 109.5 . . ?
C00T C01D H01N 109.5 . . ?
C00T C01D H01O 109.5 . . ?
C00T C01D H01P 109.5 . . ?
H01N C01D H01O 109.5 . . ?
H01N C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C00S C01E H01Q 120.4 . . ?
C00S C01E C01J 119.2(5) . . ?
C01J C01E H01Q 120.4 . . ?
C01B C01F H01R 120.0 . . ?
C01B C01F H01S 120.0 . . ?
H01R C01F H01S 120.0 . . ?
C00T C01G H01T 109.5 . . ?
C00T C01G H01U 109.5 . . ?
C00T C01G H01V 109.5 . . ?
H01T C01G H01U 109.5 . . ?
H01T C01G H01V 109.5 . . ?
H01U C01G H01V 109.5 . . ?
C00P C01H H01W 108.3 . . ?
C00P C01H C01N 113.5(5) . . ?
C00P C01H C01S 110.4(5) . . ?
C01N C01H H01W 108.3 . . ?
C01N C01H C01S 108.0(5) . . ?
C01S C01H H01W 108.3 . . ?
C00Q C01I H01X 109.5 . . ?
C00Q C01I H01Y 109.5 . . ?
C00Q C01I H 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
H01X C01I H 109.5 . . ?
H01Y C01I H 109.5 . . ?
C019 C01J H01Z 119.0 . . ?
C01E C01J C019 121.9(5) . . ?
C01E C01J H01Z 119.0 . . ?
C00Y C01K H01 109.5 . . ?
C00Y C01K HA 109.5 . . ?
C00Y C01K HB 109.5 . . ?
H01 C01K HA 109.5 . . ?
H01 C01K HB 109.5 . . ?
HA C01K HB 109.5 . . ?
C00X C01L H1 109.5 . . ?
C00X C01L HC 109.5 . . ?
C00X C01L HD 109.5 . . ?
H1 C01L HC 109.5 . . ?
H1 C01L HD 109.5 . . ?
HC C01L HD 109.5 . . ?
C016 C01M H2 109.5 . . ?
C016 C01M HE 109.5 . . ?
C016 C01M HF 109.5 . . ?
H2 C01M HE 109.5 . . ?
H2 C01M HF 109.5 . . ?
HE C01M HF 109.5 . . ?
C01H C01N H3 109.5 . . ?
C01H C01N HG 109.5 . . ?
C01H C01N HH 109.5 . . ?
H3 C01N HG 109.5 . . ?
H3 C01N HH 109.5 . . ?
HG C01N HH 109.5 . . ?
C019 C01O H4 107.2 . . ?
C019 C01O C01U 111.1(5) . . ?
C01T C01O C019 114.6(5) . . ?
C01T C01O H4 107.2 . . ?
C01T C01O C01U 109.3(5) . . ?
C01U C01O H4 107.2 . . ?
C00X C01P H5 109.5 . . ?
C00X C01P HI 109.5 . . ?
C00X C01P HJ 109.5 . . ?
H5 C01P HI 109.5 . . ?
H5 C01P HJ 109.5 . . ?
HI C01P HJ 109.5 . . ?
C010 C01Q H6 109.5 . . ?
C010 C01Q HK 109.5 . . ?
C010 C01Q HL 109.5 . . ?
H6 C01Q HK 109.5 . . ?
H6 C01Q HL 109.5 . . ?
HK C01Q HL 109.5 . . ?
C010 C01R H7 109.5 . . ?
C010 C01R HM 109.5 . . ?
C010 C01R HN 109.5 . . ?
H7 C01R HM 109.5 . . ?
H7 C01R HN 109.5 . . ?
HM C01R HN 109.5 . . ?
C01H C01S H8 109.5 . . ?
C01H C01S HO 109.5 . . ?
C01H C01S HP 109.5 . . ?
H8 C01S HO 109.5 . . ?
H8 C01S HP 109.5 . . ?
HO C01S HP 109.5 . . ?
C01O C01T H9 109.5 . . ?
C01O C01T HQ 109.5 . . ?
C01O C01T HR 109.5 . . ?
H9 C01T HQ 109.5 . . ?
H9 C01T HR 109.5 . . ?
HQ C01T HR 109.5 . . ?
C01O C01U H10 109.5 . . ?
C01O C01U HS 109.5 . . ?
C01O C01U HT 109.5 . . ?
H10 C01U HS 109.5 . . ?
H10 C01U HT 109.5 . . ?
HS C01U HT 109.5 . . ?
C0 N00D Si00 125.7(15) . . ?
C0 N00D C34 114.5(18) . . ?
C34 N00D Si00 119.6(14) . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C9AA C1AA H1AA 109.5 . . ?
C9AA C1AA H1AB 109.5 . . ?
C9AA C1AA H1AC 109.5 . . ?
N00D C0 C2 116.6(18) . . ?
C6AA C0 N00D 122(2) . . ?
C6AA C0 C2 121(2) . . ?
C5AA C1 H1A 111.1 . . ?
C5AA C1 C0AA 115(2) . . ?
C7 C1 H1A 111.1 . . ?
C7 C1 C5AA 100(2) . . ?
C7 C1 C0AA 107(2) . . ?
C0AA C1 H1A 111.1 . . ?
C1 C5AA H5AA 109.5 . . ?
C1 C5AA H5AB 109.5 . . ?
C1 C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C0 C6AA H6AA 109.5 . . ?
C0 C6AA H6AB 109.5 . . ?
C0 C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C9AA C7AA H7AA 109.5 . . ?
C9AA C7AA H7AB 109.5 . . ?
C9AA C7AA H7AC 109.5 . . ?
C1AA C9AA H9AA 107.0 . . ?
C7AA C9AA C1AA 112(2) . . ?
C7AA C9AA H9AA 107.0 . . ?
C6 C9AA C1AA 114(2) . . ?
C6 C9AA C7AA 110(2) . . ?
C6 C9AA H9AA 107.0 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C0AA C34 N00D 124.6(16) . . ?
C0AA C34 C6 120.0 . . ?
C6 C34 N00D 115.2(16) . . ?
C34 C0AA C1 119.9(15) . . ?
C34 C0AA C2AA 120.0 . . ?
C2AA C0AA C1 119.8(15) . . ?
C0AA C2AA H2AA 120.0 . . ?
C0AA C2AA C3 120.0 . . ?
C3 C2AA H2AA 120.0 . . ?
C2AA C3 H3A 120.0 . . ?
C9 C3 C2AA 120.0 . . ?
C9 C3 H3A 120.0 . . ?
C3 C9 H9A 120.0 . . ?
C3 C9 C6 120.0 . . ?
C6 C9 H9A 120.0 . . ?
C34 C6 C9AA 126.7(19) . . ?
C9 C6 C9AA 113.1(19) . . ?
C9 C6 C34 120.0 . . ?
Ni01 P0 P003 56.3(3) . . ?
Ni01 P0 P005 89.7(7) . . ?
Ni01 P0 P1 105.4(11) . . ?
P003 P0 P005 55.2(3) . . ?
P1 P0 P003 59.4(6) . . ?
P1 P0 P005 82.4(6) . . ?
Si00 P1 P003 84.9(6) . . ?
Si00 P1 P0 84.5(6) . . ?
P0 P1 P003 61.5(6) . . ?
C01B C2 H2A 115.1 . . ?
C0 C2 C01B 129.7(16) . . ?
C0 C2 H2A 115.1 . . ?

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
Si00 N009 C00D C00I -93.9(3) . . . . ?
Si00 N009 C00D C00J 88.9(4) . . . . ?
Si00 N009 C01B C017 6.6(6) . . . . ?
Si00 N009 C01B C01F -177.8(4) . . . . ?
Si00 N009 C01B C2 -39.6(10) . . . . ?
Si00 N00C C00O C00P 99.0(5) . . . . ?
Si00 N00C C00O C019 -81.4(5) . . . . ?
Si00 N00C C016 C017 11.4(6) . . . . ?
Si00 N00C C016 C01M -166.8(4) . . . . ?
Si00 N00D C0 C6AA -173(2) . . . . ?
Si00 N00D C0 C2 3(3) . . . . ?
Si00 N00D C34 C0AA -97(2) . . . . ?
Si00 N00D C34 C6 88.1(18) . . . . ?
P004 Si00 N009 C00D 56.2(4) . . . . ?
P004 Si00 N009 C01B -121.7(4) . . . . ?
P004 Si00 N00C C00O -84.9(4) . . . . ?
P004 Si00 N00C C016 111.8(4) . . . . ?
P005 Si00 N009 C00D -43.1(3) . . . . ?
P005 Si00 N009 C01B 139.0(3) . . . . ?
P005 Si00 N00C C00O 16.8(4) . . . . ?
P005 Si00 N00C C016 -146.6(3) . . . . ?
P005 Si00 N00D C0 -129.8(19) . . . . ?
P005 Si00 N00D C34 46.3(17) . . . . ?
N007 C00A C00K C010 -1.8(5) . . . . ?
N007 C00A C00K C012 179.6(3) . . . . ?
N007 C00A C00L C00T 2.1(5) . . . . ?
N007 C00A C00L C00U -179.9(3) . . . . ?
N008 C00E C00G N007 0.1(4) . . . . ?
N008 C00H C00M C00Y -7.3(5) . . . . ?
N008 C00H C00M C00Z 172.5(3) . . . . ?
N009 Si00 N00C C00O 148.4(3) . . . . ?
N009 Si00 N00C C016 -14.9(4) . . . . ?
N009 Si00 N00D C0 -9(2) . . . . ?
N009 Si00 N00D C34 167.0(15) . . . . ?
N009 C00D C00I C00Q 2.8(5) . . . . ?
N009 C00D C00I C00W -176.4(3) . . . . ?
N009 C00D C00J C00X -2.3(5) . . . . ?
N009 C00D C00J C015 176.2(3) . . . . ?
N009 C01B C2 C0 32(3) . . . . ?
C00A N007 C00B Ni01 3.0(5) . . . . ?
C00A N007 C00B N008 -176.0(3) . . . . ?
C00A N007 C00G C00E 175.7(3) . . . . ?
C00A C00K C010 C01Q 118.6(5) . . . . ?
C00A C00K C010 C01R -115.8(5) . . . . ?
C00A C00K C012 C00V 0.7(6) . . . . ?
C00A C00L C00T C01D -134.0(4) . . . . ?
C00A C00L C00T C01G 101.7(4) . . . . ?
C00A C00L C00U C00V -0.2(6) . . . . ?
C00B N007 C00A C00K 85.4(4) . . . . ?
C00B N007 C00A C00L -94.0(4) . . . . ?
C00B N007 C00G C00E 0.5(4) . . . . ?
C00B N008 C00E C00G -0.6(4) . . . . ?
C00B N008 C00H C00F 87.5(4) . . . . ?
C00B N008 C00H C00M -88.3(4) . . . . ?
N00C Si00 N009 C00D -176.2(3) . . . . ?
N00C Si00 N009 C01B 5.9(4) . . . . ?
N00C C00O C00P C00S -177.8(5) . . . . ?
N00C C00O C00P C01H 2.1(8) . . . . ?
N00C C00O C019 C01J 177.2(4) . . . . ?
N00C C00O C019 C01O -4.4(7) . . . . ?
N00C C016 C017 C01B 4.7(8) . . . . ?
C00D N009 C01B C017 -171.4(4) . . . . ?
C00D N009 C01B C01F 4.2(6) . . . . ?
C00D N009 C01B C2 142.4(10) . . . . ?
C00D C00I C00Q C013 125.6(4) . . . . ?
C00D C00I C00Q C01I -111.0(4) . . . . ?
C00D C00I C00W C01A 0.2(6) . . . . ?
C00D C00J C00X C01L -134.3(4) . . . . ?
C00D C00J C00X C01P 102.4(5) . . . . ?
C00D C00J C015 C01A 0.3(6) . . . . ?
C00E N008 C00B Ni01 -178.3(3) . . . . ?
C00E N008 C00B N007 0.8(4) . . . . ?
C00E N008 C00H C00F -94.1(4) . . . . ?
C00E N008 C00H C00M 90.1(4) . . . . ?
C00F C00H C00M C00Y 177.1(3) . . . . ?
C00F C00H C00M C00Z -3.1(5) . . . . ?
C00F C00N C011 C00Z -3.2(6) . . . . ?
C00G N007 C00A C00K -89.2(4) . . . . ?
C00G N007 C00A C00L 91.3(4) . . . . ?
C00G N007 C00B Ni01 178.2(3) . . . . ?
C00G N007 C00B N008 -0.8(4) . . . . ?
C00H N008 C00B Ni01 0.3(5) . . . . ?
C00H N008 C00B N007 179.4(3) . . . . ?
C00H N008 C00E C00G -179.1(3) . . . . ?
C00H C00F C00N C011 0.9(6) . . . . ?
C00H C00F C00R C014 -104.3(4) . . . . ?
C00H C00F C00R C018 132.3(4) . . . . ?
C00H C00M C00Y C01C -126.3(4) . . . . ?
C00H C00M C00Y C01K 110.1(5) . . . . ?
C00H C00M C00Z C011 0.7(6) . . . . ?
C00I C00D C00J C00X -179.4(4) . . . . ?
C00I C00D C00J C015 -0.9(5) . . . . ?
C00I C00W C01A C015 -0.9(7) . . . . ?
C00J C00D C00I C00Q 179.9(3) . . . . ?
C00J C00D C00I C00W 0.7(5) . . . . ?
C00J C015 C01A C00W 0.6(7) . . . . ?
C00K C00A C00L C00T -177.3(4) . . . . ?
C00K C00A C00L C00U 0.8(6) . . . . ?
C00L C00A C00K C010 177.6(4) . . . . ?
C00L C00A C00K C012 -1.0(5) . . . . ?
C00L C00U C00V C012 -0.1(7) . . . . ?
C00M C00Z C011 C00N 2.4(6) . . . . ?
C00N C00F C00H N008 -173.3(3) . . . . ?
C00N C00F C00H C00M 2.3(5) . . . . ?
C00N C00F C00R C014 74.3(5) . . . . ?
C00N C00F C00R C018 -49.2(5) . . . . ?
C00O N00C C016 C017 -151.7(4) . . . . ?
C00O N00C C016 C01M 30.0(6) . . . . ?
C00O C00P C00S C01E 0.1(8) . . . . ?
C00O C00P C01H C01N -124.1(6) . . . . ?
C00O C00P C01H C01S 114.5(6) . . . . ?
C00O C019 C01J C01E 1.1(8) . . . . ?
C00O C019 C01O C01T 143.3(5) . . . . ?
C00O C019 C01O C01U -92.3(6) . . . . ?
C00P C00O C019 C01J -3.2(7) . . . . ?
C00P C00O C019 C01O 175.3(5) . . . . ?
C00P C00S C01E C01J -2.1(8) . . . . ?
C00Q C00I C00W C01A -179.0(4) . . . . ?
C00R C00F C00H N008 5.4(5) . . . . ?
C00R C00F C00H C00M -179.1(3) . . . . ?
C00R C00F C00N C011 -177.7(4) . . . . ?
C00S C00P C01H C01N 55.8(7) . . . . ?
C00S C00P C01H C01S -65.6(7) . . . . ?
C00S C01E C01J C019 1.5(9) . . . . ?
C00T C00L C00U C00V 178.0(4) . . . . ?
C00U C00L C00T C01D 48.0(5) . . . . ?
C00U C00L C00T C01G -76.3(5) . . . . ?
C00U C00V C012 C00K -0.1(7) . . . . ?
C00W C00I C00Q C013 -55.2(5) . . . . ?
C00W C00I C00Q C01I 68.2(5) . . . . ?
C00X C00J C015 C01A 178.8(4) . . . . ?
C00Y C00M C00Z C011 -179.5(4) . . . . ?
C00Z C00M C00Y C01C 53.9(5) . . . . ?
C00Z C00M C00Y C01K -69.7(5) . . . . ?
C010 C00K C012 C00V -177.9(4) . . . . ?
C012 C00K C010 C01Q -62.8(6) . . . . ?
C012 C00K C010 C01R 62.8(6) . . . . ?
C015 C00J C00X C01L 47.3(5) . . . . ?
C015 C00J C00X C01P -76.0(5) . . . . ?
C016 N00C C00O C00P -97.0(6) . . . . ?
C016 N00C C00O C019 82.7(5) . . . . ?
C016 C017 C01B N009 -14.1(8) . . . . ?
C016 C017 C01B C01F 170.2(5) . . . . ?
C019 C00O C00P C00S 2.6(7) . . . . ?
C019 C00O C00P C01H -177.6(5) . . . . ?
C01B N009 C00D C00I 84.2(4) . . . . ?
C01B N009 C00D C00J -93.0(4) . . . . ?
C01F C01B C2 C0 174(2) . . . . ?
C01H C00P C00S C01E -179.7(7) . . . . ?
C01J C019 C01O C01T -38.2(7) . . . . ?
C01J C019 C01O C01U 86.2(6) . . . . ?
C01M C016 C017 C01B -177.1(5) . . . . ?
C01O C019 C01J C01E -177.4(5) . . . . ?
N00D Si00 N009 C00D -151.9(8) . . . . ?
N00D Si00 N009 C01B 30.1(8) . . . . ?
N00D C0 C2 C01B -14(4) . . . . ?
N00D C34 C0AA C1 10(2) . . . . ?
N00D C34 C0AA C2AA -175(2) . . . . ?
N00D C34 C6 C9AA 1(3) . . . . ?
N00D C34 C6 C9 175.5(19) . . . . ?
C1AA C9AA C6 C34 104(3) . . . . ?
C1AA C9AA C6 C9 -71(3) . . . . ?
C0 N00D C34 C0AA 80(2) . . . . ?
C0 N00D C34 C6 -95(2) . . . . ?
C1 C0AA C2AA C3 175(2) . . . . ?
C5AA C1 C0AA C34 128.7(19) . . . . ?
C5AA C1 C0AA C2AA -46(2) . . . . ?
C6AA C0 C2 C01B 162(2) . . . . ?
C7AA C9AA C6 C34 -130(3) . . . . ?
C7AA C9AA C6 C9 55(2) . . . . ?
C7 C1 C0AA C34 -120(2) . . . . ?
C7 C1 C0AA C2AA 65(3) . . . . ?
C34 N00D C0 C6AA 11(3) . . . . ?
C34 N00D C0 C2 -173(2) . . . . ?
C34 C0AA C2AA C3 0.0 . . . . ?
C0AA C34 C6 C9AA -174(3) . . . . ?
C0AA C34 C6 C9 0.0 . . . . ?
C0AA C2AA C3 C9 0.0 . . . . ?
C2AA C3 C9 C6 0.0 . . . . ?
C3 C9 C6 C9AA 175(3) . . . . ?
C3 C9 C6 C34 0.0 . . . . ?
C6 C34 C0AA C1 -175(2) . . . . ?
C6 C34 C0AA C2AA 0.0 . . . . ?
P1 Si00 N009 C00D 65.8(10) . . . . ?
P1 Si00 N009 C01B -112.1(10) . . . . ?
P1 Si00 N00D C0 129.7(19) . . . . ?
P1 Si00 N00D C34 -54(2) . . . . ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.806
_exptl_crystal_recrystallization_method 'from n-hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zic337_2
_database_code_depnum_ccdc_archive 'CCDC 2009287'
loop_
_audit_author_name
_audit_author_address
'Christoph Ziegler'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H116 N6 Ni2 P8 Si2'
_chemical_formula_sum            'C85 H116 N6 Ni2 P8 Si2'
_chemical_formula_weight         1643.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C95 H140.5  N6 Ni2 P8 Si2 '
_chemical_oxdiff_usercomment     'from n-hexane slow evaporation'
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'
Ni Ni -3.0029 0.5091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.3638(5)
_cell_length_b                   16.0951(3)
_cell_length_c                   27.7549(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.229(2)
_cell_angle_gamma                90
_cell_volume                     9968.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24504
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.9370
_cell_measurement_theta_min      4.2930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 8 7 0.0848
-13 1 -5 0.0100
-6 2 -14 0.0405
-6 -3 -13 0.0364
-13 0 13 0.0492
-9 0 17 0.0608
-1 -9 -9 0.0604
-9 -8 6 0.0651
15 0 -7 0.0443
9 -8 -4 0.0705
-8 -8 8 0.0656
-8 -8 9 0.0679
14 0 -12 0.0476
5 9 -7 0.0887
10 -8 -7 0.0661
11 -1 8 0.0434
12 0 -14 0.0459
-15 1 3 0.0299

_exptl_crystal_recrystallization_method 'from n-hexane slow evaporation'
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.057
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
-8.6574 8.1401 7.4906 0.1514 0.6324 -0.7597
-12.8189 0.6337 -4.6379 -0.7815 0.5993 -0.1732
-5.6251 2.2326 -13.5770 -0.9342 0.0243 -0.3558
-5.5984 -3.0187 -13.2332 -0.9892 0.0257 0.1442
-13.3157 0.0398 12.9111 0.1303 0.9912 0.0242
-9.1598 -0.0463 16.9290 0.5202 0.8493 0.0898
-1.2739 -8.7955 -8.7226 -0.6465 -0.1198 0.7534
-9.4844 -7.9802 6.0834 -0.1878 0.6345 0.7498
15.1138 0.2610 -6.6793 0.2842 -0.9587 0.0090
8.9051 -8.4421 -3.9358 0.0454 -0.5721 0.8190
-8.2844 -8.2283 7.8200 -0.0475 0.6053 0.7945
-8.0210 -8.0989 8.7646 0.0161 0.6108 0.7916
13.9930 0.1329 -11.5454 -0.0260 -0.9993 -0.0254
5.4516 9.2559 -6.9608 -0.0116 -0.4329 -0.9014
9.6739 -7.6969 -7.2529 -0.0894 -0.6822 0.7257
10.8787 -0.7098 8.1144 0.8849 -0.4218 0.1976
12.4889 -0.1729 -14.1425 -0.2332 -0.9721 -0.0266
-14.9074 1.1398 2.6787 -0.4702 0.8654 -0.1732

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58661
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.102
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 117.00   1.00   10.00    --   42.10  37.00-120.00   99
  2  ω     14.00 115.00   1.00   10.00    --   42.10  57.00 150.00  101
  3  ω     30.00  69.00   1.00   40.00    --  106.40 -30.00   0.00   39
  4  ω     24.00 109.00   1.00   40.00    --  106.40 -94.00 150.00   85
  5  ω     30.00  69.00   1.00   40.00    --  106.40 -30.00 -60.00   39
  6  ω     30.00  69.00   1.00   40.00    --  106.40 -30.00-120.00   39
  7  ω     30.00  69.00   1.00   40.00    --  106.40 -30.00 -30.00   39
  8  ω     33.00  77.00   1.00   40.00    --  106.40 -45.00 120.00   44
  9  ω     30.00  69.00   1.00   40.00    --  106.40 -30.00  30.00   39
 10  ω     30.00  69.00   1.00   40.00    --  106.40 -30.00 -90.00   39
 11  ω     34.00 135.00   1.00   40.00    --  106.40 -61.00-180.00  101
 12  ω     10.00 118.00   1.00   10.00    --   42.10  77.00 -30.00  108
 13  ω    -30.00  70.00   1.00   10.00    --   42.10 -57.00-150.00  100
 14  ω     78.00 158.00   1.00   40.00    --  106.40  30.00  60.00   80
 15  ω     81.00 136.00   1.00   40.00    --  106.40  45.00 -60.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0422633000
_diffrn_orient_matrix_UB_12      0.0141941000
_diffrn_orient_matrix_UB_13      0.0536344000
_diffrn_orient_matrix_UB_21      -0.0542465000
_diffrn_orient_matrix_UB_22      0.0008344000
_diffrn_orient_matrix_UB_23      0.0208205000
_diffrn_orient_matrix_UB_31      0.0058605000
_diffrn_orient_matrix_UB_32      -0.0946558000
_diffrn_orient_matrix_UB_33      0.0082140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16312
_reflns_number_total             19509
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         19509
_refine_ls_number_restraints     654
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+5.7654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          SQUEEZE
_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. Uiso/Uaniso restraints and constraints
C02S \\sim C0AA \\sim C02D \\sim C1AA \\sim C02O \\sim C2AA \\sim C02A \\sim
C01Q \\sim C3AA \\sim C5 \\sim C01O \\sim C5AA \\sim C01U \\sim C6AA \\sim C01A
\\sim C7AA \\sim C021 \\sim C02B \\sim C9AA \\sim C02H \\sim C0 \\sim C0BA
\\sim C00K: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.7A
C02R \\sim C4AA \\sim C3 \\sim C3A \\sim C8AA \\sim C02T \\sim C1BA \\sim C02J
\\sim C2BA \\sim C3BA \\sim C02G \\sim C02K \\sim C5BA \\sim C4 \\sim C4A \\sim
C1 \\sim C029 \\sim C4BA \\sim C02Q \\sim C2 \\sim C02V \\sim C02U \\sim C02L:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C02M \\sim C16 \\sim C026 \\sim C26 \\sim C02E \\sim C28 \\sim C027 \\sim C29
\\sim C02I \\sim C48: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
3. Others
 Sof(C1BA)=Sof(C2BA)=Sof(H2BA)=Sof(C3BA)=Sof(H3BA)=Sof(C5BA)=Sof(H5BA)=
 Sof(C4A)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=
 Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C0)=Sof(H0)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=Sof(H0BC)=Sof(C4AA)=Sof(H4AA)=
 Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C02V)=Sof(H19)=Sof(HW)=Sof(HX)=Sof(C2)=Sof(H2A)=Sof(C4BA)=Sof(H4BA)=
 Sof(H4BB)=Sof(H4BC)=Sof(C5)=Sof(H5A)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=
 Sof(C7AA)=Sof(C3AA)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C26)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C48)=1-FVAR(1)
 Sof(C01A)=Sof(C01Q)=Sof(C01U)=Sof(H6)=Sof(C021)=Sof(H021)=Sof(C026)=Sof(C027)=
 Sof(C029)=Sof(H029)=Sof(C02A)=Sof(H02G)=Sof(C02B)=Sof(H02H)=Sof(H02I)=
 Sof(H02J)=Sof(C02D)=Sof(H02N)=Sof(C02E)=Sof(H02O)=Sof(C02G)=Sof(H02S)=
 Sof(C02H)=Sof(H02T)=Sof(H02U)=Sof(H02V)=Sof(C02I)=Sof(H02W)=Sof(H02X)=
 Sof(C02J)=Sof(C02K)=Sof(H02Y)=Sof(C02L)=Sof(H02Z)=Sof(C02M)=Sof(H02)=Sof(HG)=
 Sof(HH)=Sof(C02O)=Sof(H11)=Sof(HK)=Sof(HL)=Sof(C02Q)=Sof(H13)=Sof(HO)=Sof(HP)=
 Sof(C02R)=Sof(H14)=Sof(C02S)=Sof(H15)=Sof(HQ)=Sof(HR)=Sof(C02T)=Sof(H16)=
 Sof(HS)=Sof(HT)=Sof(C02U)=Sof(H17)=Sof(HU)=Sof(HV)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=Sof(C01O)=Sof(H18)=Sof(C4)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C00R(H00R), C00X(H00X), C011(H011), C012(H012), C013(H013), C019(H019),
 C01S(H4), C021(H021), C023(H023), C029(H029), C02D(H02N), C02R(H14),
 C1AA(H1AA), C0(H0), C4AA(H4AA), C2(H2A)
4.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y), C015(H015),
 C01L(H01Z), C01N(H1), C01P(H2), C01U(H6), C01V(H7), C2BA(H2BA), C3BA(H3BA),
 C5BA(H5BA), C01Y(H8), C01Z(H9), C020(H020), C022(H022), C028(H028), C02A(H02G),
  C02E(H02O), C02G(H02S), C02K(H02Y), C02L(H02Z), C01O(H18), C5(H5A),
 C5AA(H5AA), C6AA(H6AA), C28(H28)
4.c Fitted hexagon refined as free rotating group:
 C1BA(C2BA,C3BA,C5BA,C4A,C1), C5(C5AA,C6AA,C7AA,C00K,C3AA)
4.d X=CH2 refined with riding coordinates:
 C017(H01A,H01B), C02I(H02W,H02X), C16(H16A,H16B)
4.e Idealised Me refined as rotating group:
 C01B(H01C,H01D,H01E), C01C(H01F,H01G,H01H), C01D(H01I,H01J,H01K), C01E(H01L,
 H01M,H01N), C01F(H01O,H01P,H01Q), C01G(H01R,H01S,H01T), C01J(H01U,H01V,H01W),
 C01K(H01X,H01Y,H), C01M(H01,HA,HB), C01R(H3,HC,HD), C01T(H5,HE,HF), C024(H02A,
 H02B,H02C), C025(H02D,H02E,H02F), C02B(H02H,H02I,H02J), C02C(H02K,H02L,H02M),
 C02F(H02P,H02Q,H02R), C02H(H02T,H02U,H02V), C02M(H02,HG,HH), C02N(H10,HI,HJ),
 C02O(H11,HK,HL), C02P(H12,HM,HN), C02Q(H13,HO,HP), C02S(H15,HQ,HR), C02T(H16,
 HS,HT), C02U(H17,HU,HV), C3(H3A,H3B,H3C), C0AA(H0AA,H0AB,H0AC), C2AA(H2AA,H2AB,
 H2AC), C9AA(H9AA,H9AB,H9AC), C0BA(H0BA,H0BB,H0BC), C8AA(H8AA,H8AB,H8AC),
 C3A(H3AA,H3AB,H3AC), C02V(H19,HW,HX), C4BA(H4BA,H4BB,H4BC), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ni01 Ni 0.73046(2) 0.49005(2) 0.64509(2) 0.03634(9) Uani 1 1 d . . . . .
Ni02 Ni 0.73153(2) 0.59664(2) 0.70647(2) 0.04102(10) Uani 1 1 d . . . . .
P003 P 0.62509(2) 0.48809(3) 0.59925(2) 0.03696(12) Uani 1 1 d . . . . .
P004 P 0.65990(3) 0.50458(3) 0.68566(2) 0.03745(12) Uani 1 1 d . . . . .
P005 P 0.67561(2) 0.36948(3) 0.62080(2) 0.03785(12) Uani 1 1 d . . . . .
P006 P 0.69407(2) 0.55622(4) 0.56305(2) 0.03987(13) Uani 1 1 d . . . . .
P007 P 0.76198(2) 0.45983(4) 0.57712(2) 0.04121(13) Uani 1 1 d . . . . .
P008 P 0.81443(3) 0.55268(4) 0.69278(2) 0.04353(13) Uani 1 1 d . . . . .
Si00 Si 0.63060(3) 0.36955(3) 0.68117(2) 0.03649(13) Uani 1 1 d . . . . .
P00A P 0.73588(3) 0.64203(4) 0.63116(2) 0.04254(13) Uani 1 1 d . . . . .
P00B P 0.83126(3) 0.64590(4) 0.63980(3) 0.04988(15) Uani 1 1 d . . . . .
Si1 Si 0.83899(3) 0.54741(4) 0.58285(3) 0.04672(16) Uani 1 1 d . . . . .
N00D N 0.55349(8) 0.35793(11) 0.66818(7) 0.0394(4) Uani 1 1 d . . . . .
N00E N 0.65877(9) 0.29545(11) 0.72759(7) 0.0413(4) Uani 1 1 d . . . . .
N00F N 0.71088(10) 0.75897(12) 0.74736(8) 0.0512(5) Uani 1 1 d . . . . .
N00G N 0.73730(10) 0.66842(13) 0.80655(8) 0.0508(5) Uani 1 1 d . . . . .
N00H N 0.83803(8) 0.58599(14) 0.52392(9) 0.0520(5) Uani 1 1 d . . . . .
N00I N 0.90965(9) 0.50077(15) 0.60353(10) 0.0597(6) Uani 1 1 d . . . . .
C00J C 0.51307(10) 0.40773(14) 0.62899(8) 0.0396(5) Uani 1 1 d . . . . .
C00L C 0.56386(12) 0.26995(14) 0.74239(9) 0.0468(5) Uani 1 1 d . . . . .
H00L H 0.544462 0.249089 0.764632 0.056 Uiso 1 1 calc R U . . .
C00M C 0.49644(11) 0.38073(16) 0.57853(9) 0.0467(5) Uani 1 1 d . . . . .
C00N C 0.62312(12) 0.26310(14) 0.75681(9) 0.0469(5) Uani 1 1 d . . . . .
C00O C 0.52569(11) 0.30606(14) 0.69612(9) 0.0450(5) Uani 1 1 d . . . . .
C00P C 0.49011(10) 0.48174(14) 0.64265(9) 0.0425(5) Uani 1 1 d . . . . .
C00Q C 0.73034(11) 0.67836(15) 0.75636(10) 0.0472(5) Uani 1 1 d . . . . .
C00R C 0.51487(13) 0.29726(17) 0.56273(10) 0.0544(6) Uani 1 1 d . . . . .
H00R H 0.545855 0.273769 0.591447 0.065 Uiso 1 1 calc R U . . .
C00S C 0.70833(12) 0.24326(14) 0.72449(9) 0.0477(5) Uani 1 1 d . . . . .
C00T C 0.45890(12) 0.43183(18) 0.54213(10) 0.0546(6) Uani 1 1 d . . . . .
H00T H 0.447643 0.415321 0.508515 0.065 Uiso 1 1 calc R U . . .
C00U C 0.70531(13) 0.79592(16) 0.79082(11) 0.0588(7) Uani 1 1 d . . . . .
H00U H 0.692457 0.849864 0.793723 0.071 Uiso 1 1 calc R U . . .
C00V C 0.45344(11) 0.53024(16) 0.60450(10) 0.0514(6) Uani 1 1 d . . . . .
H00V H 0.438831 0.580341 0.612716 0.062 Uiso 1 1 calc R U . . .
C00W C 0.76587(12) 0.25730(16) 0.75622(10) 0.0546(6) Uani 1 1 d . . . . .
C00X C 0.50126(11) 0.50692(15) 0.69735(10) 0.0482(5) Uani 1 1 d . . . . .
H00X H 0.531451 0.469148 0.718204 0.058 Uiso 1 1 calc R U . . .
C00Y C 0.43823(13) 0.50580(17) 0.55476(10) 0.0575(7) Uani 1 1 d . . . . .
H00Y H 0.413925 0.539527 0.529767 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.71003(13) 0.80861(14) 0.70360(11) 0.0537(6) Uani 1 1 d . . . . .
C010 C 0.65847(14) 0.81331(15) 0.66338(11) 0.0558(6) Uani 1 1 d . . . . .
C011 C 0.78093(12) 0.32485(16) 0.79613(10) 0.0532(6) Uani 1 1 d . . . . .
H011 H 0.743344 0.350779 0.797134 0.064 Uiso 1 1 calc R U . . .
C012 C 0.63342(14) 0.15395(16) 0.65829(11) 0.0593(7) Uani 1 1 d . . . . .
H012 H 0.607159 0.201101 0.659043 0.071 Uiso 1 1 calc R U . . .
C013 C 0.65482(13) 0.55321(17) 0.83181(10) 0.0568(6) Uani 1 1 d . . . . .
H013 H 0.646157 0.587053 0.801130 0.068 Uiso 1 1 calc R U . . .
C014 C 0.69615(13) 0.17658(16) 0.69001(11) 0.0559(6) Uani 1 1 d . . . . .
C015 C 0.72171(13) 0.74011(16) 0.82755(11) 0.0578(7) Uani 1 1 d . . . . .
H015 H 0.722590 0.747588 0.860986 0.069 Uiso 1 1 calc R U . . .
C016 C 0.72235(14) 0.54741(17) 0.85387(10) 0.0582(7) Uani 1 1 d . . . . .
C017 C 0.46664(12) 0.29070(17) 0.68177(11) 0.0552(6) Uani 1 1 d . . . . .
H01A H 0.441994 0.314432 0.652371 0.066 Uiso 1 1 calc R U . . .
H01B H 0.450319 0.256324 0.701223 0.066 Uiso 1 1 calc R U . . .
C018 C 0.76251(14) 0.85306(16) 0.70634(13) 0.0626(7) Uani 1 1 d . . . . .
C019 C 0.60178(13) 0.76545(17) 0.66244(11) 0.0593(7) Uani 1 1 d . . . . .
H019 H 0.613443 0.720281 0.687085 0.071 Uiso 1 1 calc R U . . .
C01A C 0.74998(16) 0.6705(3) 0.47667(14) 0.0450(8) Uani 0.734(2) 1 d . U P A 1
C01B C 0.52533(13) 0.59509(17) 0.70776(11) 0.0586(7) Uani 1 1 d . . . . .
H01C H 0.496872 0.633354 0.687231 0.088 Uiso 1 1 calc R U . . .
H01D H 0.562564 0.599434 0.699909 0.088 Uiso 1 1 calc R U . . .
H01E H 0.531729 0.608095 0.742723 0.088 Uiso 1 1 calc R U . . .
C01C C 0.54054(13) 0.3034(2) 0.51800(10) 0.0620(7) Uani 1 1 d . . . . .
H01F H 0.550197 0.248825 0.508858 0.093 Uiso 1 1 calc R U . . .
H01G H 0.576120 0.336958 0.527314 0.093 Uiso 1 1 calc R U . . .
H01H H 0.511380 0.328383 0.489814 0.093 Uiso 1 1 calc R U . . .
C01D C 0.65577(14) 0.22065(18) 0.80533(10) 0.0615(7) Uani 1 1 d . . . . .
H01I H 0.678921 0.175372 0.798432 0.092 Uiso 1 1 calc R U . . .
H01J H 0.627311 0.199783 0.821174 0.092 Uiso 1 1 calc R U . . .
H01K H 0.681957 0.259648 0.827401 0.092 Uiso 1 1 calc R U . . .
C01E C 0.81949(14) 0.39147(19) 0.78220(12) 0.0656(7) Uani 1 1 d . . . . .
H01L H 0.857394 0.367990 0.782586 0.098 Uiso 1 1 calc R U . . .
H01M H 0.825866 0.436101 0.806152 0.098 Uiso 1 1 calc R U . . .
H01N H 0.799523 0.412327 0.749070 0.098 Uiso 1 1 calc R U . . .
C01F C 0.62658(15) 0.46799(18) 0.81721(11) 0.0640(7) Uani 1 1 d . . . . .
H01O H 0.643720 0.442361 0.793458 0.096 Uiso 1 1 calc R U . . .
H01P H 0.584141 0.474097 0.802203 0.096 Uiso 1 1 calc R U . . .
H01Q H 0.634084 0.433816 0.846784 0.096 Uiso 1 1 calc R U . . .
C01G C 0.62608(15) 0.5958(2) 0.86829(12) 0.0701(8) Uani 1 1 d . . . . .
H01R H 0.635587 0.565115 0.899331 0.105 Uiso 1 1 calc R U . . .
H01S H 0.583387 0.597452 0.853495 0.105 Uiso 1 1 calc R U . . .
H01T H 0.641254 0.651356 0.874890 0.105 Uiso 1 1 calc R U . . .
C01H C 0.76153(13) 0.59796(17) 0.83844(10) 0.0576(7) Uani 1 1 d . . . . .
C01J C 0.57154(14) 0.7265(2) 0.61130(12) 0.0677(8) Uani 1 1 d . . . . .
H01U H 0.556163 0.769568 0.586954 0.102 Uiso 1 1 calc R U . . .
H01V H 0.539192 0.691631 0.613730 0.102 Uiso 1 1 calc R U . . .
H01W H 0.600177 0.693832 0.600928 0.102 Uiso 1 1 calc R U . . .
C01K C 0.44412(13) 0.4976(2) 0.71325(12) 0.0641(7) Uani 1 1 d . . . . .
H01X H 0.452808 0.510305 0.748486 0.096 Uiso 1 1 calc R U . . .
H01Y H 0.429670 0.441615 0.707255 0.096 Uiso 1 1 calc R U . . .
H H 0.414089 0.535195 0.693967 0.096 Uiso 1 1 calc R U . . .
C01L C 0.65901(16) 0.86551(16) 0.62374(12) 0.0656(8) Uani 1 1 d . . . . .
H01Z H 0.625031 0.870244 0.596068 0.079 Uiso 1 1 calc R U . . .
C01M C 0.62953(15) 0.13723(18) 0.60322(12) 0.0672(8) Uani 1 1 d . . . . .
H01 H 0.645684 0.183754 0.589928 0.101 Uiso 1 1 calc R U . . .
HA H 0.588392 0.129248 0.583970 0.101 Uiso 1 1 calc R U . . .
HB H 0.652075 0.088191 0.601156 0.101 Uiso 1 1 calc R U . . .
C01N C 0.70999(19) 0.91056(17) 0.62526(14) 0.0748(10) Uani 1 1 d . . . . .
H1 H 0.709830 0.945687 0.598612 0.090 Uiso 1 1 calc R U . . .
C01P C 0.74734(17) 0.4900(2) 0.89201(12) 0.0719(9) Uani 1 1 d . . . . .
H2 H 0.722300 0.455171 0.903338 0.086 Uiso 1 1 calc R U . . .
C01Q C 0.76640(16) 0.5234(3) 0.45453(15) 0.0496(8) Uani 0.734(2) 1 d . U P A 1
C01R C 0.81226(15) 0.2893(2) 0.84873(11) 0.0700(8) Uani 1 1 d . . . . .
H3 H 0.787811 0.246492 0.856514 0.105 Uiso 1 1 calc R U . . .
HC H 0.818176 0.332849 0.873380 0.105 Uiso 1 1 calc R U . . .
HD H 0.850359 0.266489 0.849157 0.105 Uiso 1 1 calc R U . . .
C01S C 0.81853(15) 0.84923(19) 0.75095(15) 0.0747(9) Uani 1 1 d . . . . .
H4 H 0.814658 0.800936 0.771262 0.090 Uiso 1 1 calc R U . . .
C01T C 0.6103(2) 0.0788(2) 0.68060(14) 0.0856(11) Uani 1 1 d . . . . .
H5 H 0.635335 0.031644 0.680246 0.128 Uiso 1 1 calc R U . . .
HE H 0.569946 0.066852 0.660867 0.128 Uiso 1 1 calc R U . . .
HF H 0.611233 0.090830 0.714693 0.128 Uiso 1 1 calc R U . . .
C01U C 0.69607(17) 0.6691(3) 0.43856(16) 0.0528(9) Uani 0.734(2) 1 d . U P A 1
H6 H 0.672395 0.716690 0.432457 0.063 Uiso 0.734(2) 1 calc R U P A 1
C01V C 0.74359(16) 0.12691(19) 0.68743(13) 0.0721(9) Uani 1 1 d . . . . .
H7 H 0.736388 0.082985 0.664651 0.087 Uiso 1 1 calc R U . . .
C1BA C 0.9654(4) 0.5278(4) 0.6832(3) 0.086(3) Uani 0.266(2) 1 d G U P A 2
C2BA C 0.9935(5) 0.5123(7) 0.7340(3) 0.089(3) Uani 0.266(2) 1 d G U P A 2
H2BA H 1.016885 0.553269 0.754154 0.107 Uiso 0.266(2) 1 calc R U P A 2
C3BA C 0.9868(6) 0.4355(9) 0.75462(16) 0.089(3) Uani 0.266(2) 1 d G U P A 2
H3BA H 1.005646 0.425165 0.788591 0.107 Uiso 0.266(2) 1 calc R U P A 2
C5BA C 0.9519(6) 0.3743(7) 0.7245(3) 0.083(3) Uani 0.266(2) 1 d G U P A 2
H5BA H 0.947403 0.322955 0.738279 0.099 Uiso 0.266(2) 1 calc R U P A 2
C4A C 0.9237(4) 0.3898(3) 0.6737(3) 0.069(3) Uani 0.266(2) 1 d G U P A 2
C1 C 0.93048(12) 0.4666(2) 0.65307(11) 0.0640(7) Uani 1 1 d G U . . .
C01X C 0.82451(14) 0.5908(2) 0.85723(12) 0.0701(8) Uani 1 1 d . . . . .
C01Y C 0.81179(15) 0.2051(2) 0.75172(13) 0.0733(9) Uani 1 1 d . . . . .
H8 H 0.850719 0.213845 0.772247 0.088 Uiso 1 1 calc R U . . .
C01Z C 0.76114(18) 0.90401(18) 0.66588(15) 0.0739(9) Uani 1 1 d . . . . .
H9 H 0.795093 0.934278 0.665996 0.089 Uiso 1 1 calc R U . . .
C020 C 0.80813(19) 0.4842(2) 0.91301(13) 0.0838(11) Uani 1 1 d . . . . .
H020 H 0.823876 0.447268 0.939375 0.101 Uiso 1 1 calc R U . . .
C021 C 0.7707(2) 0.7471(3) 0.50555(15) 0.0535(8) Uani 0.734(2) 1 d . U P A 1
H021 H 0.807401 0.734595 0.532743 0.064 Uiso 0.734(2) 1 calc R U P A 1
C022 C 0.84593(18) 0.5325(2) 0.89538(14) 0.0847(11) Uani 1 1 d . . . . .
H022 H 0.887096 0.526224 0.909336 0.102 Uiso 1 1 calc R U . . .
C023 C 0.86689(14) 0.6435(2) 0.83854(15) 0.0791(10) Uani 1 1 d . . . . .
H023 H 0.845576 0.659640 0.803809 0.095 Uiso 1 1 calc R U . . .
C024 C 0.46135(16) 0.2371(2) 0.54876(14) 0.0780(10) Uani 1 1 d . . . . .
H02A H 0.430234 0.259300 0.520899 0.117 Uiso 1 1 calc R U . . .
H02B H 0.446404 0.230049 0.577214 0.117 Uiso 1 1 calc R U . . .
H02C H 0.474001 0.184259 0.539452 0.117 Uiso 1 1 calc R U . . .
C025 C 0.55906(17) 0.8219(2) 0.67915(15) 0.0840(10) Uani 1 1 d . . . . .
H02D H 0.578469 0.842327 0.712497 0.126 Uiso 1 1 calc R U . . .
H02E H 0.523885 0.791176 0.679282 0.126 Uiso 1 1 calc R U . . .
H02F H 0.547834 0.867858 0.656233 0.126 Uiso 1 1 calc R U . . .
C026 C 0.8935(2) 0.5995(3) 0.5126(2) 0.0602(12) Uani 0.734(2) 1 d . U P A 1
C027 C 0.9548(3) 0.5073(5) 0.5811(2) 0.0699(15) Uani 0.734(2) 1 d . U P A 1
C028 C 0.80041(17) 0.1408(2) 0.71739(14) 0.0833(10) Uani 1 1 d . . . . .
H028 H 0.831558 0.106876 0.714705 0.100 Uiso 1 1 calc R U . . .
C029 C 0.8838(3) 0.3272(5) 0.6144(2) 0.0732(15) Uani 0.734(2) 1 d . U P A 1
H029 H 0.866534 0.363389 0.585269 0.088 Uiso 0.734(2) 1 calc R U P A 1
C02A C 0.71173(17) 0.5281(3) 0.41663(15) 0.0573(9) Uani 0.734(2) 1 d . U P A 1
H02G H 0.698527 0.482488 0.395696 0.069 Uiso 0.734(2) 1 calc R U P A 1
C02B C 0.7847(2) 0.8154(3) 0.47190(17) 0.0677(11) Uani 0.734(2) 1 d . U P A 1
H02H H 0.748263 0.832532 0.447360 0.102 Uiso 0.734(2) 1 calc R U P A 1
H02I H 0.811987 0.794101 0.454966 0.102 Uiso 0.734(2) 1 calc R U P A 1
H02J H 0.802578 0.862067 0.492365 0.102 Uiso 0.734(2) 1 calc R U P A 1
C02C C 0.88307(17) 0.7238(2) 0.86921(15) 0.0893(11) Uani 1 1 d . . . . .
H02K H 0.847104 0.753709 0.867913 0.134 Uiso 1 1 calc R U . . .
H02L H 0.908183 0.757499 0.855324 0.134 Uiso 1 1 calc R U . . .
H02M H 0.904059 0.710409 0.903627 0.134 Uiso 1 1 calc R U . . .
C02D C 0.8032(2) 0.4458(2) 0.45990(16) 0.0604(9) Uani 0.734(2) 1 d . U P A 1
H02N H 0.833889 0.447436 0.492784 0.072 Uiso 0.734(2) 1 calc R U P A 1
C02E C 0.9446(2) 0.5628(4) 0.5389(2) 0.0748(14) Uani 0.734(2) 1 d . U P A 1
H02O H 0.977946 0.574908 0.528373 0.090 Uiso 0.734(2) 1 calc R U P A 1
C02F C 0.92354(17) 0.5983(3) 0.8371(2) 0.1175(18) Uani 1 1 d . . . . .
H02P H 0.947845 0.586796 0.870902 0.176 Uiso 1 1 calc R U . . .
H02Q H 0.945599 0.632437 0.820477 0.176 Uiso 1 1 calc R U . . .
H02R H 0.912909 0.546988 0.818966 0.176 Uiso 1 1 calc R U . . .
C02G C 0.9811(3) 0.4686(4) 0.7433(2) 0.0883(16) Uani 0.734(2) 1 d . U P A 1
H02S H 1.003316 0.497155 0.771831 0.106 Uiso 0.734(2) 1 calc R U P A 1
C02H C 0.7241(2) 0.7827(3) 0.52887(17) 0.0711(12) Uani 0.734(2) 1 d . U P A 1
H02T H 0.739731 0.831958 0.547671 0.107 Uiso 0.734(2) 1 calc R U P A 1
H02U H 0.715074 0.742226 0.550989 0.107 Uiso 0.734(2) 1 calc R U P A 1
H02V H 0.688161 0.796212 0.502542 0.107 Uiso 0.734(2) 1 calc R U P A 1
C02I C 1.0066(2) 0.4642(5) 0.5963(3) 0.089(2) Uani 0.734(2) 1 d . U P A 1
H02W H 1.013327 0.427541 0.623304 0.107 Uiso 0.734(2) 1 calc R U P A 1
H02X H 1.035558 0.471107 0.579750 0.107 Uiso 0.734(2) 1 calc R U P A 1
C02J C 0.9645(2) 0.5097(4) 0.6970(2) 0.0851(14) Uani 0.734(2) 1 d . U P A 1
C02K C 0.9347(2) 0.3462(4) 0.7070(2) 0.0853(15) Uani 0.734(2) 1 d . U P A 1
H02Y H 0.924563 0.291247 0.710981 0.102 Uiso 0.734(2) 1 calc R U P A 1
C02L C 0.9664(3) 0.3904(5) 0.7478(3) 0.0978(17) Uani 0.734(2) 1 d . U P A 1
H02Z H 0.977872 0.365312 0.779363 0.117 Uiso 0.734(2) 1 calc R U P A 1
C02M C 0.8912(2) 0.6553(4) 0.4700(2) 0.0749(14) Uani 0.734(2) 1 d . U P A 1
H02 H 0.888618 0.711822 0.480168 0.112 Uiso 0.734(2) 1 calc R U P A 1
HG H 0.856643 0.642150 0.442245 0.112 Uiso 0.734(2) 1 calc R U P A 1
HH H 0.926760 0.648152 0.459903 0.112 Uiso 0.734(2) 1 calc R U P A 1
C02N C 0.8232(2) 0.9268(3) 0.78442(19) 0.1138(16) Uani 1 1 d . . . . .
H10 H 0.856588 0.920842 0.814286 0.171 Uiso 1 1 calc R U . . .
HI H 0.786990 0.932883 0.793726 0.171 Uiso 1 1 calc R U . . .
HJ H 0.828964 0.975155 0.766106 0.171 Uiso 1 1 calc R U . . .
C02O C 0.7674(2) 0.3659(3) 0.45705(18) 0.0762(13) Uani 0.734(2) 1 d . U P A 1
H11 H 0.745559 0.367852 0.481416 0.114 Uiso 0.734(2) 1 calc R U P A 1
HK H 0.794193 0.319275 0.464085 0.114 Uiso 0.734(2) 1 calc R U P A 1
HL H 0.739735 0.360178 0.423851 0.114 Uiso 0.734(2) 1 calc R U P A 1
C02P C 0.87452(18) 0.8374(3) 0.7357(2) 0.1116(15) Uani 1 1 d . . . . .
H12 H 0.878718 0.882644 0.714440 0.167 Uiso 1 1 calc R U . . .
HM H 0.872023 0.786046 0.717609 0.167 Uiso 1 1 calc R U . . .
HN H 0.908615 0.836016 0.765269 0.167 Uiso 1 1 calc R U . . .
C02Q C 0.8319(3) 0.2756(4) 0.6231(3) 0.095(2) Uani 0.734(2) 1 d . U P A 1
H13 H 0.809172 0.250517 0.591942 0.142 Uiso 0.734(2) 1 calc R U P A 1
HO H 0.806224 0.311352 0.635254 0.142 Uiso 0.734(2) 1 calc R U P A 1
HP H 0.847946 0.233062 0.647609 0.142 Uiso 0.734(2) 1 calc R U P A 1
C02R C 0.9823(2) 0.5987(4) 0.6915(3) 0.0969(17) Uani 0.734(2) 1 d . U P A 1
H14 H 0.958113 0.619447 0.658588 0.116 Uiso 0.734(2) 1 calc R U P A 1
C02S C 0.8352(3) 0.4442(3) 0.4185(2) 0.0870(15) Uani 0.734(2) 1 d . U P A 1
H15 H 0.805906 0.445658 0.385896 0.131 Uiso 0.734(2) 1 calc R U P A 1
HQ H 0.858527 0.394267 0.421648 0.131 Uiso 0.734(2) 1 calc R U P A 1
HR H 0.861086 0.491603 0.422285 0.131 Uiso 0.734(2) 1 calc R U P A 1
C02T C 0.9716(3) 0.6557(4) 0.7332(3) 0.122(2) Uani 0.734(2) 1 d . U P A 1
H16 H 0.996350 0.637533 0.765623 0.183 Uiso 0.734(2) 1 calc R U P A 1
HS H 0.930214 0.652729 0.732248 0.183 Uiso 0.734(2) 1 calc R U P A 1
HT H 0.981542 0.711921 0.727469 0.183 Uiso 0.734(2) 1 calc R U P A 1
C02U C 0.9283(3) 0.2687(4) 0.6003(3) 0.111(2) Uani 0.734(2) 1 d . U P A 1
H17 H 0.946236 0.232618 0.628184 0.166 Uiso 0.734(2) 1 calc R U P A 1
HU H 0.958887 0.300962 0.592402 0.166 Uiso 0.734(2) 1 calc R U P A 1
HV H 0.907450 0.236115 0.571464 0.166 Uiso 0.734(2) 1 calc R U P A 1
C3 C 1.0493(2) 0.6023(5) 0.6936(4) 0.143(3) Uani 0.734(2) 1 d . U P A 1
H3A H 1.059252 0.657865 0.686312 0.214 Uiso 0.734(2) 1 calc R U P A 1
H3B H 1.056332 0.564805 0.669076 0.214 Uiso 0.734(2) 1 calc R U P A 1
H3C H 1.073705 0.586643 0.726651 0.214 Uiso 0.734(2) 1 calc R U P A 1
C0AA C 0.7651(9) 0.4655(10) 0.3851(6) 0.104(4) Uani 0.266(2) 1 d . U P A 2
H0AA H 0.775978 0.410139 0.378315 0.156 Uiso 0.266(2) 1 calc R U P A 2
H0AB H 0.796962 0.503061 0.384958 0.156 Uiso 0.266(2) 1 calc R U P A 2
H0AC H 0.729218 0.481803 0.359603 0.156 Uiso 0.266(2) 1 calc R U P A 2
C1AA C 0.7539(6) 0.4678(8) 0.4382(5) 0.066(2) Uani 0.266(2) 1 d . U P A 2
H1AA H 0.789942 0.447914 0.463743 0.080 Uiso 0.266(2) 1 calc R U P A 2
C2AA C 0.7023(7) 0.4070(8) 0.4348(5) 0.082(3) Uani 0.266(2) 1 d . U P A 2
H2AA H 0.670154 0.418021 0.404744 0.123 Uiso 0.266(2) 1 calc R U P A 2
H2AB H 0.688275 0.413874 0.463780 0.123 Uiso 0.266(2) 1 calc R U P A 2
H2AC H 0.716217 0.351074 0.433878 0.123 Uiso 0.266(2) 1 calc R U P A 2
C01O C 0.67632(18) 0.5998(3) 0.40940(17) 0.0536(10) Uani 0.734(2) 1 d . U P A 1
H18 H 0.639297 0.600534 0.384786 0.064 Uiso 0.734(2) 1 calc R U P A 1
C0 C 0.8062(5) 0.7524(6) 0.5206(4) 0.0479(19) Uani 0.266(2) 1 d . U P A 2
H0 H 0.841141 0.725622 0.544068 0.058 Uiso 0.266(2) 1 calc R U P A 2
C9AA C 0.8316(6) 0.8084(9) 0.4862(5) 0.074(3) Uani 0.266(2) 1 d . U P A 2
H9AA H 0.799372 0.827068 0.457932 0.111 Uiso 0.266(2) 1 calc R U P A 2
H9AB H 0.859696 0.777199 0.474208 0.111 Uiso 0.266(2) 1 calc R U P A 2
H9AC H 0.851453 0.855570 0.505030 0.111 Uiso 0.266(2) 1 calc R U P A 2
C0BA C 0.7804(6) 0.8098(7) 0.5530(4) 0.066(3) Uani 0.266(2) 1 d . U P A 2
H0BA H 0.812613 0.835381 0.578483 0.099 Uiso 0.266(2) 1 calc R U P A 2
H0BB H 0.756127 0.777941 0.568663 0.099 Uiso 0.266(2) 1 calc R U P A 2
H0BC H 0.756365 0.851969 0.532016 0.099 Uiso 0.266(2) 1 calc R U P A 2
C4AA C 0.9858(7) 0.6152(13) 0.6577(9) 0.107(4) Uani 0.266(2) 1 d . U P A 2
H4AA H 0.954186 0.628202 0.626488 0.129 Uiso 0.266(2) 1 calc R U P A 2
C8AA C 0.9908(7) 0.6897(12) 0.6955(9) 0.117(5) Uani 0.266(2) 1 d . U P A 2
H8AA H 0.954381 0.693739 0.704739 0.175 Uiso 0.266(2) 1 calc R U P A 2
H8AB H 0.997059 0.740509 0.679642 0.175 Uiso 0.266(2) 1 calc R U P A 2
H8AC H 1.023859 0.680367 0.725178 0.175 Uiso 0.266(2) 1 calc R U P A 2
C3A C 1.0487(6) 0.6081(14) 0.6444(10) 0.130(5) Uani 0.266(2) 1 d . U P A 2
H3AA H 1.078454 0.583604 0.672353 0.194 Uiso 0.266(2) 1 calc R U P A 2
H3AB H 1.061586 0.662588 0.638007 0.194 Uiso 0.266(2) 1 calc R U P A 2
H3AC H 1.043308 0.574089 0.614996 0.194 Uiso 0.266(2) 1 calc R U P A 2
C02V C 0.9366(7) 0.2517(9) 0.6364(6) 0.072(3) Uani 0.266(2) 1 d . U P A 2
H19 H 0.973017 0.271314 0.630899 0.108 Uiso 0.266(2) 1 calc R U P A 2
HW H 0.917286 0.213170 0.610248 0.108 Uiso 0.266(2) 1 calc R U P A 2
HX H 0.945791 0.224539 0.668557 0.108 Uiso 0.266(2) 1 calc R U P A 2
C2 C 0.8939(9) 0.3271(15) 0.6355(6) 0.064(3) Uani 0.266(2) 1 d . U P A 2
H2A H 0.878595 0.351351 0.601711 0.077 Uiso 0.266(2) 1 calc R U P A 2
C4BA C 0.8429(7) 0.2924(10) 0.6548(7) 0.071(3) Uani 0.266(2) 1 d . U P A 2
H4BA H 0.859330 0.272801 0.688788 0.107 Uiso 0.266(2) 1 calc R U P A 2
H4BB H 0.823457 0.247231 0.633600 0.107 Uiso 0.266(2) 1 calc R U P A 2
H4BC H 0.814252 0.335504 0.654001 0.107 Uiso 0.266(2) 1 calc R U P A 2
C4 C 0.9169(2) 0.3829(3) 0.65849(19) 0.0607(11) Uani 0.734(2) 1 d . U P A 1
C5 C 0.6863(2) 0.5789(5) 0.4219(3) 0.059(2) Uani 0.266(2) 1 d G U P A 2
H5A H 0.659637 0.544948 0.398696 0.071 Uiso 0.266(2) 1 calc R U P A 2
C5AA C 0.67092(19) 0.6605(5) 0.4286(3) 0.060(2) Uani 0.266(2) 1 d G U P A 2
H5AA H 0.633890 0.681295 0.409791 0.072 Uiso 0.266(2) 1 calc R U P A 2
C6AA C 0.7108(3) 0.7112(3) 0.4633(3) 0.0585(19) Uani 0.266(2) 1 d G U P A 2
H6AA H 0.700526 0.765878 0.467765 0.070 Uiso 0.266(2) 1 calc R U P A 2
C7AA C 0.7662(2) 0.68021(19) 0.4914(2) 0.051(2) Uani 0.266(2) 1 d G U P A 2
C00K C 0.78163(10) 0.59852(16) 0.48476(9) 0.0468(5) Uani 1 1 d G U . . .
C3AA C 0.7417(2) 0.5478(3) 0.4500(2) 0.055(2) Uani 0.266(2) 1 d G U P A 2
C16 C 0.8725(7) 0.6111(13) 0.4472(7) 0.098(4) Uani 0.266(2) 1 d . U P A 2
H16A H 0.840243 0.646216 0.433194 0.117 Uiso 0.266(2) 1 calc R U P A 2
H16B H 0.900425 0.600571 0.430136 0.117 Uiso 0.266(2) 1 calc R U P A 2
C26 C 0.8787(7) 0.5751(12) 0.4927(7) 0.078(3) Uani 0.266(2) 1 d . U P A 2
C28 C 0.9332(7) 0.5283(11) 0.5211(6) 0.076(2) Uani 0.266(2) 1 d . U P A 2
H28 H 0.963663 0.526752 0.505817 0.092 Uiso 0.266(2) 1 calc R U P A 2
C29 C 0.9958(9) 0.4223(14) 0.5818(9) 0.100(5) Uani 0.266(2) 1 d . U P A 2
H29A H 0.980468 0.368801 0.568978 0.149 Uiso 0.266(2) 1 calc R U P A 2
H29B H 1.009526 0.420604 0.617961 0.149 Uiso 0.266(2) 1 calc R U P A 2
H29C H 1.028622 0.436733 0.569178 0.149 Uiso 0.266(2) 1 calc R U P A 2
C48 C 0.9450(9) 0.4890(16) 0.5641(8) 0.081(3) Uani 0.266(2) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni01 Ni02 2.4126(5) . ?
Ni01 P003 2.4135(6) . ?
Ni01 P004 2.2673(6) . ?
Ni01 P005 2.3132(7) . ?
Ni01 P006 2.4279(7) . ?
Ni01 P007 2.2716(7) . ?
Ni01 P008 2.2535(7) . ?
Ni01 P00A 2.4854(7) . ?
Ni02 P004 2.1812(7) . ?
Ni02 P008 2.1982(7) . ?
Ni02 P00A 2.2447(7) . ?
Ni02 C00Q 1.916(2) . ?
P003 P004 2.3083(8) . ?
P003 P005 2.2310(8) . ?
P003 P006 2.4017(7) . ?
P004 Si00 2.2709(8) . ?
P005 Si00 2.2263(8) . ?
P006 P007 2.1701(8) . ?
P006 P00A 2.3111(9) . ?
P007 Si1 2.2540(8) . ?
P008 P00A 2.5497(8) . ?
P008 P00B 2.2158(9) . ?
Si00 N00D 1.7396(19) . ?
Si00 N00E 1.7359(19) . ?
P00A P00B 2.1703(8) . ?
P00B Si1 2.2833(10) . ?
Si1 N00H 1.743(2) . ?
Si1 N00I 1.748(2) . ?
N00D C00J 1.452(3) . ?
N00D C00O 1.421(3) . ?
N00E C00N 1.422(3) . ?
N00E C00S 1.454(3) . ?
N00F C00Q 1.373(3) . ?
N00F C00U 1.385(3) . ?
N00F C00Z 1.449(3) . ?
N00G C00Q 1.363(3) . ?
N00G C015 1.389(3) . ?
N00G C01H 1.447(4) . ?
N00H C026 1.437(5) . ?
N00H C00K 1.453(3) . ?
N00H C26 1.473(16) . ?
N00I C1 1.426(4) . ?
N00I C027 1.379(7) . ?
N00I C48 1.56(2) . ?
C00J C00M 1.407(3) . ?
C00J C00P 1.404(3) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.327(4) . ?
C00L C00O 1.451(4) . ?
C00M C00R 1.515(4) . ?
C00M C00T 1.393(4) . ?
C00N C01D 1.501(3) . ?
C00O C017 1.341(4) . ?
C00P C00V 1.388(3) . ?
C00P C00X 1.518(3) . ?
C00R H00R 0.9800 . ?
C00R C01C 1.534(4) . ?
C00R C024 1.538(4) . ?
C00S C00W 1.390(4) . ?
C00S C014 1.410(4) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.369(4) . ?
C00U H00U 0.9300 . ?
C00U C015 1.327(4) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.377(4) . ?
C00W C011 1.517(4) . ?
C00W C01Y 1.397(4) . ?
C00X H00X 0.9800 . ?
C00X C01B 1.522(4) . ?
C00X C01K 1.532(4) . ?
C00Y H00Y 0.9300 . ?
C00Z C010 1.381(4) . ?
C00Z C018 1.402(4) . ?
C010 C019 1.526(4) . ?
C010 C01L 1.387(4) . ?
C011 H011 0.9800 . ?
C011 C01E 1.522(4) . ?
C011 C01R 1.537(4) . ?
C012 H012 0.9800 . ?
C012 C014 1.514(4) . ?
C012 C01M 1.528(4) . ?
C012 C01T 1.528(4) . ?
C013 H013 0.9800 . ?
C013 C016 1.517(4) . ?
C013 C01F 1.524(4) . ?
C013 C01G 1.532(4) . ?
C014 C01V 1.385(4) . ?
C015 H015 0.9300 . ?
C016 C01H 1.384(4) . ?
C016 C01P 1.396(4) . ?
C017 H01A 0.9300 . ?
C017 H01B 0.9300 . ?
C018 C01S 1.513(5) . ?
C018 C01Z 1.383(5) . ?
C019 H019 0.9800 . ?
C019 C01J 1.521(4) . ?
C019 C025 1.520(4) . ?
C01A C01U 1.385(5) . ?
C01A C021 1.471(6) . ?
C01A C00K 1.357(5) . ?
C01B H01C 0.9600 . ?
C01B H01D 0.9600 . ?
C01B H01E 0.9600 . ?
C01C H01F 0.9600 . ?
C01C H01G 0.9600 . ?
C01C H01H 0.9600 . ?
C01D H01I 0.9600 . ?
C01D H01J 0.9600 . ?
C01D H01K 0.9600 . ?
C01E H01L 0.9600 . ?
C01E H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01F H01O 0.9600 . ?
C01F H01P 0.9600 . ?
C01F H01Q 0.9600 . ?
C01G H01R 0.9600 . ?
C01G H01S 0.9600 . ?
C01G H01T 0.9600 . ?
C01H C01X 1.413(4) . ?
C01J H01U 0.9600 . ?
C01J H01V 0.9600 . ?
C01J H01W 0.9600 . ?
C01K H01X 0.9600 . ?
C01K H01Y 0.9600 . ?
C01K H 0.9600 . ?
C01L H01Z 0.9300 . ?
C01L C01N 1.384(5) . ?
C01M H01 0.9600 . ?
C01M HA 0.9600 . ?
C01M HB 0.9600 . ?
C01N H1 0.9300 . ?
C01N C01Z 1.383(5) . ?
C01P H2 0.9300 . ?
C01P C020 1.370(5) . ?
C01Q C02A 1.396(5) . ?
C01Q C02D 1.498(6) . ?
C01Q C00K 1.455(5) . ?
C01R H3 0.9600 . ?
C01R HC 0.9600 . ?
C01R HD 0.9600 . ?
C01S H4 0.9800 . ?
C01S C02N 1.541(5) . ?
C01S C02P 1.502(5) . ?
C01T H5 0.9600 . ?
C01T HE 0.9600 . ?
C01T HF 0.9600 . ?
C01U H6 0.9300 . ?
C01U C01O 1.376(6) . ?
C01V H7 0.9300 . ?
C01V C028 1.360(5) . ?
C1BA C2BA 1.3900 . ?
C1BA C1 1.3900 . ?
C1BA C4AA 1.71(2) . ?
C2BA H2BA 0.9300 . ?
C2BA C3BA 1.3900 . ?
C3BA H3BA 0.9300 . ?
C3BA C5BA 1.3900 . ?
C5BA H5BA 0.9300 . ?
C5BA C4A 1.3900 . ?
C4A C1 1.3900 . ?
C4A C2 1.48(2) . ?
C1 C02J 1.423(6) . ?
C1 C4 1.401(6) . ?
C01X C022 1.391(5) . ?
C01X C023 1.508(5) . ?
C01Y H8 0.9300 . ?
C01Y C028 1.378(5) . ?
C01Z H9 0.9300 . ?
C020 H020 0.9300 . ?
C020 C022 1.371(6) . ?
C021 H021 0.9800 . ?
C021 C02B 1.539(6) . ?
C021 C02H 1.535(5) . ?
C022 H022 0.9300 . ?
C023 H023 0.9800 . ?
C023 C02C 1.531(4) . ?
C023 C02F 1.522(5) . ?
C024 H02A 0.9600 . ?
C024 H02B 0.9600 . ?
C024 H02C 0.9600 . ?
C025 H02D 0.9600 . ?
C025 H02E 0.9600 . ?
C025 H02F 0.9600 . ?
C026 C02E 1.337(7) . ?
C026 C02M 1.473(7) . ?
C027 C02E 1.436(8) . ?
C027 C02I 1.349(9) . ?
C028 H028 0.9300 . ?
C029 H029 0.9800 . ?
C029 C02Q 1.547(10) . ?
C029 C02U 1.536(9) . ?
C029 C4 1.530(8) . ?
C02A H02G 0.9300 . ?
C02A C01O 1.399(6) . ?
C02B H02H 0.9600 . ?
C02B H02I 0.9600 . ?
C02B H02J 0.9600 . ?
C02C H02K 0.9600 . ?
C02C H02L 0.9600 . ?
C02C H02M 0.9600 . ?
C02D H02N 0.9800 . ?
C02D C02O 1.524(6) . ?
C02D C02S 1.546(6) . ?
C02E H02O 0.9300 . ?
C02F H02P 0.9600 . ?
C02F H02Q 0.9600 . ?
C02F H02R 0.9600 . ?
C02G H02S 0.9300 . ?
C02G C02J 1.393(9) . ?
C02G C02L 1.321(9) . ?
C02H H02T 0.9600 . ?
C02H H02U 0.9600 . ?
C02H H02V 0.9600 . ?
C02I H02W 0.9300 . ?
C02I H02X 0.9300 . ?
C02J C02R 1.511(9) . ?
C02K H02Y 0.9300 . ?
C02K C02L 1.355(9) . ?
C02K C4 1.416(6) . ?
C02L H02Z 0.9300 . ?
C02M H02 0.9600 . ?
C02M HG 0.9600 . ?
C02M HH 0.9600 . ?
C02N H10 0.9600 . ?
C02N HI 0.9600 . ?
C02N HJ 0.9600 . ?
C02O H11 0.9600 . ?
C02O HK 0.9600 . ?
C02O HL 0.9600 . ?
C02P H12 0.9600 . ?
C02P HM 0.9600 . ?
C02P HN 0.9600 . ?
C02Q H13 0.9600 . ?
C02Q HO 0.9600 . ?
C02Q HP 0.9600 . ?
C02R H14 0.9800 . ?
C02R C02T 1.553(9) . ?
C02R C3 1.550(8) . ?
C02S H15 0.9600 . ?
C02S HQ 0.9600 . ?
C02S HR 0.9600 . ?
C02T H16 0.9600 . ?
C02T HS 0.9600 . ?
C02T HT 0.9600 . ?
C02U H17 0.9600 . ?
C02U HU 0.9600 . ?
C02U HV 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C1AA 1.570(17) . ?
C1AA H1AA 0.9800 . ?
C1AA C2AA 1.535(17) . ?
C1AA C3AA 1.380(13) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C01O H18 0.9300 . ?
C0 H0 0.9800 . ?
C0 C9AA 1.554(15) . ?
C0 C0BA 1.531(15) . ?
C0 C7AA 1.560(11) . ?
C9AA H9AA 0.9600 . ?
C9AA H9AB 0.9600 . ?
C9AA H9AC 0.9600 . ?
C0BA H0BA 0.9600 . ?
C0BA H0BB 0.9600 . ?
C0BA H0BC 0.9600 . ?
C4AA H4AA 0.9800 . ?
C4AA C8AA 1.58(3) . ?
C4AA C3A 1.62(2) . ?
C8AA H8AA 0.9600 . ?
C8AA H8AB 0.9600 . ?
C8AA H8AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C02V H19 0.9600 . ?
C02V HW 0.9600 . ?
C02V HX 0.9600 . ?
C02V C2 1.57(2) . ?
C2 H2A 0.9800 . ?
C2 C4BA 1.55(2) . ?
C4BA H4BA 0.9600 . ?
C4BA H4BB 0.9600 . ?
C4BA H4BC 0.9600 . ?
C5 H5A 0.9300 . ?
C5 C5AA 1.3900 . ?
C5 C3AA 1.3900 . ?
C5AA H5AA 0.9300 . ?
C5AA C6AA 1.3900 . ?
C6AA H6AA 0.9300 . ?
C6AA C7AA 1.3900 . ?
C7AA C00K 1.3900 . ?
C00K C3AA 1.3900 . ?
C16 H16A 0.9300 . ?
C16 H16B 0.9300 . ?
C16 C26 1.36(2) . ?
C26 C28 1.49(2) . ?
C28 H28 0.9300 . ?
C28 C48 1.31(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C48 1.57(3) . ?

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
Ni02 Ni01 P003 100.20(2) . . ?
Ni02 Ni01 P006 106.13(2) . . ?
Ni02 Ni01 P00A 54.530(19) . . ?
P003 Ni01 P006 59.48(2) . . ?
P003 Ni01 P00A 91.26(2) . . ?
P004 Ni01 Ni02 55.455(18) . . ?
P004 Ni01 P003 59.00(2) . . ?
P004 Ni01 P005 79.03(2) . . ?
P004 Ni01 P006 108.44(2) . . ?
P004 Ni01 P007 153.74(3) . . ?
P004 Ni01 P00A 93.09(2) . . ?
P005 Ni01 Ni02 133.73(2) . . ?
P005 Ni01 P003 56.28(2) . . ?
P005 Ni01 P006 94.87(2) . . ?
P005 Ni01 P00A 146.06(3) . . ?
P006 Ni01 P00A 56.10(2) . . ?
P007 Ni01 Ni02 143.18(2) . . ?
P007 Ni01 P003 95.18(2) . . ?
P007 Ni01 P005 82.31(2) . . ?
P007 Ni01 P006 54.88(2) . . ?
P007 Ni01 P00A 92.15(2) . . ?
P008 Ni01 Ni02 56.087(19) . . ?
P008 Ni01 P003 152.88(3) . . ?
P008 Ni01 P004 107.26(3) . . ?
P008 Ni01 P005 149.00(3) . . ?
P008 Ni01 P006 110.90(3) . . ?
P008 Ni01 P007 98.26(3) . . ?
P008 Ni01 P00A 64.88(2) . . ?
P004 Ni02 Ni01 58.892(18) . . ?
P004 Ni02 P008 112.45(3) . . ?
P004 Ni02 P00A 102.55(3) . . ?
P008 Ni02 Ni01 58.30(2) . . ?
P008 Ni02 P00A 70.03(2) . . ?
P00A Ni02 Ni01 64.39(2) . . ?
C00Q Ni02 Ni01 177.60(8) . . ?
C00Q Ni02 P004 118.91(7) . . ?
C00Q Ni02 P008 123.23(8) . . ?
C00Q Ni02 P00A 117.64(8) . . ?
P004 P003 Ni01 57.34(2) . . ?
P004 P003 P006 107.97(3) . . ?
P005 P003 Ni01 59.59(2) . . ?
P005 P003 P004 79.87(3) . . ?
P005 P003 P006 97.79(3) . . ?
P006 P003 Ni01 60.56(2) . . ?
Ni01 P004 P003 63.66(2) . . ?
Ni01 P004 Si00 97.22(3) . . ?
Ni02 P004 Ni01 65.65(2) . . ?
Ni02 P004 P003 111.09(3) . . ?
Ni02 P004 Si00 149.29(3) . . ?
Si00 P004 P003 79.94(3) . . ?
P003 P005 Ni01 64.13(2) . . ?
Si00 P005 Ni01 97.16(3) . . ?
Si00 P005 P003 82.60(3) . . ?
P003 P006 Ni01 59.96(2) . . ?
P007 P006 Ni01 58.89(2) . . ?
P007 P006 P003 98.26(3) . . ?
P007 P006 P00A 99.82(3) . . ?
P00A P006 Ni01 63.21(2) . . ?
P00A P006 P003 95.98(3) . . ?
P006 P007 Ni01 66.22(2) . . ?
P006 P007 Si1 95.25(3) . . ?
Si1 P007 Ni01 104.82(3) . . ?
Ni01 P008 P00A 61.96(2) . . ?
Ni02 P008 Ni01 65.62(2) . . ?
Ni02 P008 P00A 55.84(2) . . ?
Ni02 P008 P00B 103.61(3) . . ?
P00B P008 Ni01 102.00(3) . . ?
P00B P008 P00A 53.63(2) . . ?
P005 Si00 P004 80.79(3) . . ?
N00D Si00 P004 113.02(7) . . ?
N00D Si00 P005 122.35(7) . . ?
N00E Si00 P004 125.10(7) . . ?
N00E Si00 P005 113.49(7) . . ?
N00E Si00 N00D 102.80(9) . . ?
Ni01 P00A P008 53.16(2) . . ?
Ni02 P00A Ni01 61.081(19) . . ?
Ni02 P00A P006 116.26(3) . . ?
Ni02 P00A P008 54.13(2) . . ?
P006 P00A Ni01 60.69(2) . . ?
P006 P00A P008 104.92(3) . . ?
P00B P00A Ni01 96.26(3) . . ?
P00B P00A Ni02 103.57(3) . . ?
P00B P00A P006 106.20(3) . . ?
P00B P00A P008 55.29(3) . . ?
P008 P00B Si1 93.16(3) . . ?
P00A P00B P008 71.08(3) . . ?
P00A P00B Si1 101.11(3) . . ?
P007 Si1 P00B 104.94(3) . . ?
N00H Si1 P007 111.61(8) . . ?
N00H Si1 P00B 114.87(9) . . ?
N00H Si1 N00I 102.10(11) . . ?
N00I Si1 P007 114.28(9) . . ?
N00I Si1 P00B 109.35(10) . . ?
C00J N00D Si00 119.98(14) . . ?
C00O N00D Si00 124.26(16) . . ?
C00O N00D C00J 115.60(18) . . ?
C00N N00E Si00 121.17(16) . . ?
C00N N00E C00S 115.70(18) . . ?
C00S N00E Si00 119.11(15) . . ?
C00Q N00F C00U 111.0(2) . . ?
C00Q N00F C00Z 126.5(2) . . ?
C00U N00F C00Z 120.8(2) . . ?
C00Q N00G C015 111.4(2) . . ?
C00Q N00G C01H 128.6(2) . . ?
C015 N00G C01H 119.9(2) . . ?
C026 N00H Si1 119.7(2) . . ?
C026 N00H C00K 119.5(3) . . ?
C00K N00H Si1 120.55(14) . . ?
C00K N00H C26 100.2(7) . . ?
C26 N00H Si1 132.7(7) . . ?
C1 N00I Si1 120.11(18) . . ?
C1 N00I C48 121.8(8) . . ?
C027 N00I Si1 126.4(3) . . ?
C027 N00I C1 112.1(3) . . ?
C48 N00I Si1 117.7(8) . . ?
C00M C00J N00D 120.1(2) . . ?
C00P C00J N00D 118.8(2) . . ?
C00P C00J C00M 121.1(2) . . ?
C00N C00L H00L 116.1 . . ?
C00N C00L C00O 127.8(2) . . ?
C00O C00L H00L 116.1 . . ?
C00J C00M C00R 122.9(2) . . ?
C00T C00M C00J 117.9(2) . . ?
C00T C00M C00R 119.0(2) . . ?
N00E C00N C01D 116.8(2) . . ?
C00L C00N N00E 122.2(2) . . ?
C00L C00N C01D 121.1(2) . . ?
N00D C00O C00L 117.3(2) . . ?
C017 C00O N00D 122.9(2) . . ?
C017 C00O C00L 119.9(2) . . ?
C00J C00P C00X 122.1(2) . . ?
C00V C00P C00J 118.0(2) . . ?
C00V C00P C00X 119.8(2) . . ?
N00F C00Q Ni02 126.3(2) . . ?
N00G C00Q Ni02 129.43(18) . . ?
N00G C00Q N00F 103.3(2) . . ?
C00M C00R H00R 108.2 . . ?
C00M C00R C01C 112.9(2) . . ?
C00M C00R C024 110.6(2) . . ?
C01C C00R H00R 108.2 . . ?
C01C C00R C024 108.7(2) . . ?
C024 C00R H00R 108.2 . . ?
C00W C00S N00E 120.4(2) . . ?
C00W C00S C014 121.1(2) . . ?
C014 C00S N00E 118.4(2) . . ?
C00M C00T H00T 119.3 . . ?
C00Y C00T C00M 121.5(2) . . ?
C00Y C00T H00T 119.3 . . ?
N00F C00U H00U 126.3 . . ?
C015 C00U N00F 107.3(2) . . ?
C015 C00U H00U 126.3 . . ?
C00P C00V H00V 119.3 . . ?
C00Y C00V C00P 121.4(3) . . ?
C00Y C00V H00V 119.3 . . ?
C00S C00W C011 123.4(2) . . ?
C00S C00W C01Y 118.0(3) . . ?
C01Y C00W C011 118.6(3) . . ?
C00P C00X H00X 107.8 . . ?
C00P C00X C01B 112.5(2) . . ?
C00P C00X C01K 110.9(2) . . ?
C01B C00X H00X 107.8 . . ?
C01B C00X C01K 109.9(2) . . ?
C01K C00X H00X 107.8 . . ?
C00T C00Y C00V 120.0(3) . . ?
C00T C00Y H00Y 120.0 . . ?
C00V C00Y H00Y 120.0 . . ?
C010 C00Z N00F 120.0(2) . . ?
C010 C00Z C018 123.7(3) . . ?
C018 C00Z N00F 116.2(3) . . ?
C00Z C010 C019 122.1(2) . . ?
C00Z C010 C01L 117.6(3) . . ?
C01L C010 C019 120.3(3) . . ?
C00W C011 H011 108.1 . . ?
C00W C011 C01E 110.2(2) . . ?
C00W C011 C01R 111.7(2) . . ?
C01E C011 H011 108.1 . . ?
C01E C011 C01R 110.6(2) . . ?
C01R C011 H011 108.1 . . ?
C014 C012 H012 107.8 . . ?
C014 C012 C01M 112.6(2) . . ?
C014 C012 C01T 110.6(3) . . ?
C01M C012 H012 107.8 . . ?
C01T C012 H012 107.8 . . ?
C01T C012 C01M 110.0(2) . . ?
C016 C013 H013 107.9 . . ?
C016 C013 C01F 111.6(2) . . ?
C016 C013 C01G 111.6(2) . . ?
C01F C013 H013 107.9 . . ?
C01F C013 C01G 109.7(3) . . ?
C01G C013 H013 107.9 . . ?
C00S C014 C012 122.9(2) . . ?
C01V C014 C00S 118.1(3) . . ?
C01V C014 C012 118.9(3) . . ?
N00G C015 H015 126.5 . . ?
C00U C015 N00G 107.0(2) . . ?
C00U C015 H015 126.5 . . ?
C01H C016 C013 122.9(2) . . ?
C01H C016 C01P 117.2(3) . . ?
C01P C016 C013 119.9(3) . . ?
C00O C017 H01A 120.0 . . ?
C00O C017 H01B 120.0 . . ?
H01A C017 H01B 120.0 . . ?
C00Z C018 C01S 123.6(3) . . ?
C01Z C018 C00Z 116.7(3) . . ?
C01Z C018 C01S 119.7(3) . . ?
C010 C019 H019 107.6 . . ?
C01J C019 C010 112.6(2) . . ?
C01J C019 H019 107.6 . . ?
C025 C019 C010 109.8(2) . . ?
C025 C019 H019 107.6 . . ?
C025 C019 C01J 111.4(3) . . ?
C01U C01A C021 120.6(4) . . ?
C00K C01A C01U 116.1(4) . . ?
C00K C01A C021 123.3(3) . . ?
C00X C01B H01C 109.5 . . ?
C00X C01B H01D 109.5 . . ?
C00X C01B H01E 109.5 . . ?
H01C C01B H01D 109.5 . . ?
H01C C01B H01E 109.5 . . ?
H01D C01B H01E 109.5 . . ?
C00R C01C H01F 109.5 . . ?
C00R C01C H01G 109.5 . . ?
C00R C01C H01H 109.5 . . ?
H01F C01C H01G 109.5 . . ?
H01F C01C H01H 109.5 . . ?
H01G C01C H01H 109.5 . . ?
C00N C01D H01I 109.5 . . ?
C00N C01D H01J 109.5 . . ?
C00N C01D H01K 109.5 . . ?
H01I C01D H01J 109.5 . . ?
H01I C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?
C011 C01E H01L 109.5 . . ?
C011 C01E H01M 109.5 . . ?
C011 C01E H01N 109.5 . . ?
H01L C01E H01M 109.5 . . ?
H01L C01E H01N 109.5 . . ?
H01M C01E H01N 109.5 . . ?
C013 C01F H01O 109.5 . . ?
C013 C01F H01P 109.5 . . ?
C013 C01F H01Q 109.5 . . ?
H01O C01F H01P 109.5 . . ?
H01O C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C013 C01G H01R 109.5 . . ?
C013 C01G H01S 109.5 . . ?
C013 C01G H01T 109.5 . . ?
H01R C01G H01S 109.5 . . ?
H01R C01G H01T 109.5 . . ?
H01S C01G H01T 109.5 . . ?
C016 C01H N00G 118.4(2) . . ?
C016 C01H C01X 123.3(3) . . ?
C01X C01H N00G 117.8(3) . . ?
C019 C01J H01U 109.5 . . ?
C019 C01J H01V 109.5 . . ?
C019 C01J H01W 109.5 . . ?
H01U C01J H01V 109.5 . . ?
H01U C01J H01W 109.5 . . ?
H01V C01J H01W 109.5 . . ?
C00X C01K H01X 109.5 . . ?
C00X C01K H01Y 109.5 . . ?
C00X C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?
C010 C01L H01Z 119.9 . . ?
C01N C01L C010 120.2(3) . . ?
C01N C01L H01Z 119.9 . . ?
C012 C01M H01 109.5 . . ?
C012 C01M HA 109.5 . . ?
C012 C01M HB 109.5 . . ?
H01 C01M HA 109.5 . . ?
H01 C01M HB 109.5 . . ?
HA C01M HB 109.5 . . ?
C01L C01N H1 119.6 . . ?
C01Z C01N C01L 120.9(3) . . ?
C01Z C01N H1 119.6 . . ?
C016 C01P H2 119.5 . . ?
C020 C01P C016 121.1(4) . . ?
C020 C01P H2 119.5 . . ?
C02A C01Q C02D 119.4(4) . . ?
C02A C01Q C00K 113.7(3) . . ?
C00K C01Q C02D 126.9(3) . . ?
C011 C01R H3 109.5 . . ?
C011 C01R HC 109.5 . . ?
C011 C01R HD 109.5 . . ?
H3 C01R HC 109.5 . . ?
H3 C01R HD 109.5 . . ?
HC C01R HD 109.5 . . ?
C018 C01S H4 107.4 . . ?
C018 C01S C02N 110.5(3) . . ?
C02N C01S H4 107.4 . . ?
C02P C01S C018 112.9(3) . . ?
C02P C01S H4 107.4 . . ?
C02P C01S C02N 111.1(3) . . ?
C012 C01T H5 109.5 . . ?
C012 C01T HE 109.5 . . ?
C012 C01T HF 109.5 . . ?
H5 C01T HE 109.5 . . ?
H5 C01T HF 109.5 . . ?
HE C01T HF 109.5 . . ?
C01A C01U H6 118.9 . . ?
C01O C01U C01A 122.2(4) . . ?
C01O C01U H6 118.9 . . ?
C014 C01V H7 119.2 . . ?
C028 C01V C014 121.7(3) . . ?
C028 C01V H7 119.2 . . ?
C2BA C1BA C1 120.0 . . ?
C2BA C1BA C4AA 117.6(8) . . ?
C1 C1BA C4AA 121.4(9) . . ?
C1BA C2BA H2BA 120.0 . . ?
C1BA C2BA C3BA 120.0 . . ?
C3BA C2BA H2BA 120.0 . . ?
C2BA C3BA H3BA 120.0 . . ?
C5BA C3BA C2BA 120.0 . . ?
C5BA C3BA H3BA 120.0 . . ?
C3BA C5BA H5BA 120.0 . . ?
C4A C5BA C3BA 120.0 . . ?
C4A C5BA H5BA 120.0 . . ?
C5BA C4A C1 120.0 . . ?
C5BA C4A C2 125.8(9) . . ?
C1 C4A C2 113.4(9) . . ?
C1BA C1 N00I 106.2(4) . . ?
C4A C1 N00I 133.8(4) . . ?
C4A C1 C1BA 120.0 . . ?
C02J C1 N00I 125.6(4) . . ?
C4 C1 N00I 116.8(3) . . ?
C4 C1 C02J 117.6(4) . . ?
C01H C01X C023 123.0(3) . . ?
C022 C01X C01H 115.9(3) . . ?
C022 C01X C023 121.1(3) . . ?
C00W C01Y H8 119.4 . . ?
C028 C01Y C00W 121.2(3) . . ?
C028 C01Y H8 119.4 . . ?
C018 C01Z H9 119.5 . . ?
C01N C01Z C018 120.9(3) . . ?
C01N C01Z H9 119.5 . . ?
C01P C020 H020 119.8 . . ?
C01P C020 C022 120.4(3) . . ?
C022 C020 H020 119.8 . . ?
C01A C021 H021 108.7 . . ?
C01A C021 C02B 111.2(3) . . ?
C01A C021 C02H 112.4(4) . . ?
C02B C021 H021 108.7 . . ?
C02H C021 H021 108.7 . . ?
C02H C021 C02B 107.1(3) . . ?
C01X C022 H022 119.0 . . ?
C020 C022 C01X 122.0(3) . . ?
C020 C022 H022 119.0 . . ?
C01X C023 H023 107.1 . . ?
C01X C023 C02C 111.3(3) . . ?
C01X C023 C02F 113.9(3) . . ?
C02C C023 H023 107.1 . . ?
C02F C023 H023 107.1 . . ?
C02F C023 C02C 110.2(3) . . ?
C00R C024 H02A 109.5 . . ?
C00R C024 H02B 109.5 . . ?
C00R C024 H02C 109.5 . . ?
H02A C024 H02B 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 109.5 . . ?
C019 C025 H02D 109.5 . . ?
C019 C025 H02E 109.5 . . ?
C019 C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
N00H C026 C02M 116.5(4) . . ?
C02E C026 N00H 122.1(4) . . ?
C02E C026 C02M 121.4(4) . . ?
N00I C027 C02E 116.8(5) . . ?
C02I C027 N00I 123.7(6) . . ?
C02I C027 C02E 119.5(6) . . ?
C01V C028 C01Y 120.0(3) . . ?
C01V C028 H028 120.0 . . ?
C01Y C028 H028 120.0 . . ?
C02Q C029 H029 107.4 . . ?
C02U C029 H029 107.4 . . ?
C02U C029 C02Q 109.4(6) . . ?
C4 C029 H029 107.4 . . ?
C4 C029 C02Q 115.0(6) . . ?
C4 C029 C02U 110.0(5) . . ?
C01Q C02A H02G 119.2 . . ?
C01Q C02A C01O 121.5(4) . . ?
C01O C02A H02G 119.2 . . ?
C021 C02B H02H 109.5 . . ?
C021 C02B H02I 109.5 . . ?
C021 C02B H02J 109.5 . . ?
H02H C02B H02I 109.5 . . ?
H02H C02B H02J 109.5 . . ?
H02I C02B H02J 109.5 . . ?
C023 C02C H02K 109.5 . . ?
C023 C02C H02L 109.5 . . ?
C023 C02C H02M 109.5 . . ?
H02K C02C H02L 109.5 . . ?
H02K C02C H02M 109.5 . . ?
H02L C02C H02M 109.5 . . ?
C01Q C02D H02N 108.1 . . ?
C01Q C02D C02O 114.1(4) . . ?
C01Q C02D C02S 109.3(4) . . ?
C02O C02D H02N 108.1 . . ?
C02O C02D C02S 109.1(3) . . ?
C02S C02D H02N 108.1 . . ?
C026 C02E C027 128.7(4) . . ?
C026 C02E H02O 115.7 . . ?
C027 C02E H02O 115.7 . . ?
C023 C02F H02P 109.5 . . ?
C023 C02F H02Q 109.5 . . ?
C023 C02F H02R 109.5 . . ?
H02P C02F H02Q 109.5 . . ?
H02P C02F H02R 109.5 . . ?
H02Q C02F H02R 109.5 . . ?
C02J C02G H02S 119.0 . . ?
C02L C02G H02S 119.0 . . ?
C02L C02G C02J 122.0(6) . . ?
C021 C02H H02T 109.5 . . ?
C021 C02H H02U 109.5 . . ?
C021 C02H H02V 109.5 . . ?
H02T C02H H02U 109.5 . . ?
H02T C02H H02V 109.5 . . ?
H02U C02H H02V 109.5 . . ?
C027 C02I H02W 120.0 . . ?
C027 C02I H02X 120.0 . . ?
H02W C02I H02X 120.0 . . ?
C1 C02J C02R 118.5(5) . . ?
C02G C02J C1 119.4(6) . . ?
C02G C02J C02R 122.1(5) . . ?
C02L C02K H02Y 119.7 . . ?
C02L C02K C4 120.5(6) . . ?
C4 C02K H02Y 119.7 . . ?
C02G C02L C02K 121.0(7) . . ?
C02G C02L H02Z 119.5 . . ?
C02K C02L H02Z 119.5 . . ?
C026 C02M H02 109.5 . . ?
C026 C02M HG 109.5 . . ?
C026 C02M HH 109.5 . . ?
H02 C02M HG 109.5 . . ?
H02 C02M HH 109.5 . . ?
HG C02M HH 109.5 . . ?
C01S C02N H10 109.5 . . ?
C01S C02N HI 109.5 . . ?
C01S C02N HJ 109.5 . . ?
H10 C02N HI 109.5 . . ?
H10 C02N HJ 109.5 . . ?
HI C02N HJ 109.5 . . ?
C02D C02O H11 109.5 . . ?
C02D C02O HK 109.5 . . ?
C02D C02O HL 109.5 . . ?
H11 C02O HK 109.5 . . ?
H11 C02O HL 109.5 . . ?
HK C02O HL 109.5 . . ?
C01S C02P H12 109.5 . . ?
C01S C02P HM 109.5 . . ?
C01S C02P HN 109.5 . . ?
H12 C02P HM 109.5 . . ?
H12 C02P HN 109.5 . . ?
HM C02P HN 109.5 . . ?
C029 C02Q H13 109.5 . . ?
C029 C02Q HO 109.5 . . ?
C029 C02Q HP 109.5 . . ?
H13 C02Q HO 109.5 . . ?
H13 C02Q HP 109.5 . . ?
HO C02Q HP 109.5 . . ?
C02J C02R H14 108.5 . . ?
C02J C02R C02T 112.1(6) . . ?
C02J C02R C3 109.7(6) . . ?
C02T C02R H14 108.5 . . ?
C3 C02R H14 108.5 . . ?
C3 C02R C02T 109.5(5) . . ?
C02D C02S H15 109.5 . . ?
C02D C02S HQ 109.5 . . ?
C02D C02S HR 109.5 . . ?
H15 C02S HQ 109.5 . . ?
H15 C02S HR 109.5 . . ?
HQ C02S HR 109.5 . . ?
C02R C02T H16 109.5 . . ?
C02R C02T HS 109.5 . . ?
C02R C02T HT 109.5 . . ?
H16 C02T HS 109.5 . . ?
H16 C02T HT 109.5 . . ?
HS C02T HT 109.5 . . ?
C029 C02U H17 109.5 . . ?
C029 C02U HU 109.5 . . ?
C029 C02U HV 109.5 . . ?
H17 C02U HU 109.5 . . ?
H17 C02U HV 109.5 . . ?
HU C02U HV 109.5 . . ?
C02R C3 H3A 109.5 . . ?
C02R C3 H3B 109.5 . . ?
C02R C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
C0AA C1AA H1AA 109.0 . . ?
C2AA C1AA C0AA 105.9(11) . . ?
C2AA C1AA H1AA 109.0 . . ?
C3AA C1AA C0AA 110.5(11) . . ?
C3AA C1AA H1AA 109.0 . . ?
C3AA C1AA C2AA 113.3(10) . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C01U C01O C02A 120.2(4) . . ?
C01U C01O H18 119.9 . . ?
C02A C01O H18 119.9 . . ?
C9AA C0 H0 105.7 . . ?
C9AA C0 C7AA 113.1(8) . . ?
C0BA C0 H0 105.7 . . ?
C0BA C0 C9AA 107.4(9) . . ?
C0BA C0 C7AA 118.3(9) . . ?
C7AA C0 H0 105.7 . . ?
C0 C9AA H9AA 109.5 . . ?
C0 C9AA H9AB 109.5 . . ?
C0 C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
C0 C0BA H0BA 109.5 . . ?
C0 C0BA H0BB 109.5 . . ?
C0 C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
C1BA C4AA H4AA 108.2 . . ?
C8AA C4AA C1BA 108.9(16) . . ?
C8AA C4AA H4AA 108.2 . . ?
C8AA C4AA C3A 108.2(14) . . ?
C3A C4AA C1BA 114.9(15) . . ?
C3A C4AA H4AA 108.2 . . ?
C4AA C8AA H8AA 109.5 . . ?
C4AA C8AA H8AB 109.5 . . ?
C4AA C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
C4AA C3A H3AA 109.5 . . ?
C4AA C3A H3AB 109.5 . . ?
C4AA C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
H19 C02V HW 109.5 . . ?
H19 C02V HX 109.5 . . ?
HW C02V HX 109.5 . . ?
C2 C02V H19 109.5 . . ?
C2 C02V HW 109.5 . . ?
C2 C02V HX 109.5 . . ?
C4A C2 C02V 110.7(14) . . ?
C4A C2 H2A 112.0 . . ?
C4A C2 C4BA 104.2(13) . . ?
C02V C2 H2A 112.0 . . ?
C4BA C2 C02V 105.5(16) . . ?
C4BA C2 H2A 112.0 . . ?
C2 C4BA H4BA 109.5 . . ?
C2 C4BA H4BB 109.5 . . ?
C2 C4BA H4BC 109.5 . . ?
H4BA C4BA H4BB 109.5 . . ?
H4BA C4BA H4BC 109.5 . . ?
H4BB C4BA H4BC 109.5 . . ?
C1 C4 C029 123.6(4) . . ?
C1 C4 C02K 119.4(5) . . ?
C02K C4 C029 116.9(6) . . ?
C5AA C5 H5A 120.0 . . ?
C5AA C5 C3AA 120.0 . . ?
C3AA C5 H5A 120.0 . . ?
C5 C5AA H5AA 120.0 . . ?
C6AA C5AA C5 120.0 . . ?
C6AA C5AA H5AA 120.0 . . ?
C5AA C6AA H6AA 120.0 . . ?
C5AA C6AA C7AA 120.0 . . ?
C7AA C6AA H6AA 120.0 . . ?
C6AA C7AA C0 109.8(5) . . ?
C6AA C7AA C00K 120.0 . . ?
C00K C7AA C0 129.4(5) . . ?
N00H C00K C01Q 109.2(2) . . ?
C01A C00K N00H 124.8(3) . . ?
C01A C00K C01Q 125.9(3) . . ?
C7AA C00K N00H 104.2(3) . . ?
C3AA C00K N00H 135.3(3) . . ?
C3AA C00K C7AA 120.0 . . ?
C1AA C3AA C5 115.2(7) . . ?
C1AA C3AA C00K 124.7(7) . . ?
C00K C3AA C5 120.0 . . ?
H16A C16 H16B 120.0 . . ?
C26 C16 H16A 120.0 . . ?
C26 C16 H16B 120.0 . . ?
N00H C26 C28 110.4(12) . . ?
C16 C26 N00H 125.9(13) . . ?
C16 C26 C28 123.1(14) . . ?
C26 C28 H28 115.0 . . ?
C48 C28 C26 130.0(15) . . ?
C48 C28 H28 115.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C48 C29 H29A 109.5 . . ?
C48 C29 H29B 109.5 . . ?
C48 C29 H29C 109.5 . . ?
N00I C48 C29 111.8(16) . . ?
C28 C48 N00I 124.7(17) . . ?
C28 C48 C29 123.4(18) . . ?

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
P004 Si00 N00D C00J 44.97(18) . . . . ?
P004 Si00 N00D C00O -130.24(16) . . . . ?
P004 Si00 N00E C00N 109.99(17) . . . . ?
P004 Si00 N00E C00S -93.54(18) . . . . ?
P005 Si00 N00D C00J -48.65(18) . . . . ?
P005 Si00 N00D C00O 136.13(16) . . . . ?
P005 Si00 N00E C00N -154.72(16) . . . . ?
P005 Si00 N00E C00S 1.75(19) . . . . ?
P007 Si1 N00H C026 -143.5(3) . . . . ?
P007 Si1 N00H C00K 31.7(2) . . . . ?
P007 Si1 N00H C26 -113.7(11) . . . . ?
P007 Si1 N00I C1 -64.3(2) . . . . ?
P007 Si1 N00I C027 130.2(4) . . . . ?
P007 Si1 N00I C48 108.8(10) . . . . ?
Si00 N00D C00J C00M 86.4(2) . . . . ?
Si00 N00D C00J C00P -95.1(2) . . . . ?
Si00 N00D C00O C00L 9.0(3) . . . . ?
Si00 N00D C00O C017 -171.9(2) . . . . ?
Si00 N00E C00N C00L 18.0(3) . . . . ?
Si00 N00E C00N C01D -161.77(19) . . . . ?
Si00 N00E C00S C00W 105.0(2) . . . . ?
Si00 N00E C00S C014 -77.4(3) . . . . ?
P00B Si1 N00H C026 97.2(3) . . . . ?
P00B Si1 N00H C00K -87.6(2) . . . . ?
P00B Si1 N00H C26 127.0(11) . . . . ?
P00B Si1 N00I C1 53.0(2) . . . . ?
P00B Si1 N00I C027 -112.5(4) . . . . ?
P00B Si1 N00I C48 -134.0(10) . . . . ?
Si1 N00H C026 C02E 19.4(7) . . . . ?
Si1 N00H C026 C02M -161.3(4) . . . . ?
Si1 N00H C00K C01A 91.9(3) . . . . ?
Si1 N00H C00K C01Q -90.8(3) . . . . ?
Si1 N00H C00K C7AA 91.3(3) . . . . ?
Si1 N00H C00K C3AA -80.5(5) . . . . ?
Si1 N00H C26 C16 -178.6(14) . . . . ?
Si1 N00H C26 C28 -7(2) . . . . ?
Si1 N00I C1 C1BA -95.7(5) . . . . ?
Si1 N00I C1 C4A 86.2(7) . . . . ?
Si1 N00I C1 C02J -91.1(4) . . . . ?
Si1 N00I C1 C4 90.0(4) . . . . ?
Si1 N00I C027 C02E 5.0(7) . . . . ?
Si1 N00I C027 C02I -174.1(5) . . . . ?
Si1 N00I C48 C28 17(2) . . . . ?
Si1 N00I C48 C29 -161.1(12) . . . . ?
N00D Si00 N00E C00N -20.54(19) . . . . ?
N00D Si00 N00E C00S 135.93(17) . . . . ?
N00D C00J C00M C00R 5.0(3) . . . . ?
N00D C00J C00M C00T -178.2(2) . . . . ?
N00D C00J C00P C00V 177.5(2) . . . . ?
N00D C00J C00P C00X -6.1(3) . . . . ?
N00E Si00 N00D C00J -177.53(16) . . . . ?
N00E Si00 N00D C00O 7.3(2) . . . . ?
N00E C00S C00W C011 1.3(4) . . . . ?
N00E C00S C00W C01Y 179.8(3) . . . . ?
N00E C00S C014 C012 -3.6(4) . . . . ?
N00E C00S C014 C01V -179.7(2) . . . . ?
N00F C00U C015 N00G -0.1(3) . . . . ?
N00F C00Z C010 C019 -1.8(4) . . . . ?
N00F C00Z C010 C01L 176.3(2) . . . . ?
N00F C00Z C018 C01S 1.8(4) . . . . ?
N00F C00Z C018 C01Z -176.8(2) . . . . ?
N00G C01H C01X C022 167.6(3) . . . . ?
N00G C01H C01X C023 -11.1(4) . . . . ?
N00H Si1 N00I C1 175.1(2) . . . . ?
N00H Si1 N00I C027 9.6(4) . . . . ?
N00H Si1 N00I C48 -11.9(11) . . . . ?
N00H C026 C02E C027 -0.9(10) . . . . ?
N00H C00K C3AA C1AA -13.5(10) . . . . ?
N00H C00K C3AA C5 170.8(4) . . . . ?
N00H C26 C28 C48 10(3) . . . . ?
N00I Si1 N00H C026 -21.0(3) . . . . ?
N00I Si1 N00H C00K 154.2(2) . . . . ?
N00I Si1 N00H C26 8.8(11) . . . . ?
N00I C1 C02J C02G 179.1(4) . . . . ?
N00I C1 C02J C02R -1.8(7) . . . . ?
N00I C1 C4 C029 2.5(6) . . . . ?
N00I C1 C4 C02K -178.0(3) . . . . ?
N00I C027 C02E C026 -12.0(10) . . . . ?
C00J N00D C00O C00L -166.43(19) . . . . ?
C00J N00D C00O C017 12.7(3) . . . . ?
C00J C00M C00R C01C -131.8(2) . . . . ?
C00J C00M C00R C024 106.1(3) . . . . ?
C00J C00M C00T C00Y -0.5(4) . . . . ?
C00J C00P C00V C00Y 2.0(4) . . . . ?
C00J C00P C00X C01B 128.7(2) . . . . ?
C00J C00P C00X C01K -107.7(3) . . . . ?
C00M C00J C00P C00V -4.0(3) . . . . ?
C00M C00J C00P C00X 172.4(2) . . . . ?
C00M C00T C00Y C00V -1.4(4) . . . . ?
C00N N00E C00S C00W -97.3(3) . . . . ?
C00N N00E C00S C014 80.4(3) . . . . ?
C00N C00L C00O N00D -16.8(4) . . . . ?
C00N C00L C00O C017 164.1(3) . . . . ?
C00O N00D C00J C00M -98.0(2) . . . . ?
C00O N00D C00J C00P 80.5(3) . . . . ?
C00O C00L C00N N00E 2.7(4) . . . . ?
C00O C00L C00N C01D -177.5(2) . . . . ?
C00P C00J C00M C00R -173.5(2) . . . . ?
C00P C00J C00M C00T 3.2(3) . . . . ?
C00P C00V C00Y C00T 0.7(4) . . . . ?
C00Q N00F C00U C015 0.8(3) . . . . ?
C00Q N00F C00Z C010 95.3(3) . . . . ?
C00Q N00F C00Z C018 -87.8(3) . . . . ?
C00Q N00G C015 C00U -0.5(3) . . . . ?
C00Q N00G C01H C016 -106.8(3) . . . . ?
C00Q N00G C01H C01X 81.0(3) . . . . ?
C00R C00M C00T C00Y 176.4(2) . . . . ?
C00S N00E C00N C00L -139.2(2) . . . . ?
C00S N00E C00N C01D 41.0(3) . . . . ?
C00S C00W C011 C01E -112.3(3) . . . . ?
C00S C00W C011 C01R 124.3(3) . . . . ?
C00S C00W C01Y C028 -0.9(5) . . . . ?
C00S C014 C01V C028 0.6(5) . . . . ?
C00T C00M C00R C01C 51.5(3) . . . . ?
C00T C00M C00R C024 -70.6(3) . . . . ?
C00U N00F C00Q Ni02 168.43(19) . . . . ?
C00U N00F C00Q N00G -1.0(3) . . . . ?
C00U N00F C00Z C010 -100.9(3) . . . . ?
C00U N00F C00Z C018 76.1(3) . . . . ?
C00V C00P C00X C01B -55.0(3) . . . . ?
C00V C00P C00X C01K 68.6(3) . . . . ?
C00W C00S C014 C012 174.0(3) . . . . ?
C00W C00S C014 C01V -2.1(4) . . . . ?
C00W C01Y C028 C01V -0.5(6) . . . . ?
C00X C00P C00V C00Y -174.5(2) . . . . ?
C00Z N00F C00Q Ni02 -26.4(4) . . . . ?
C00Z N00F C00Q N00G 164.2(2) . . . . ?
C00Z N00F C00U C015 -165.4(2) . . . . ?
C00Z C010 C019 C01J -137.9(3) . . . . ?
C00Z C010 C019 C025 97.3(3) . . . . ?
C00Z C010 C01L C01N 0.1(4) . . . . ?
C00Z C018 C01S C02N -101.6(4) . . . . ?
C00Z C018 C01S C02P 133.3(3) . . . . ?
C00Z C018 C01Z C01N 0.5(4) . . . . ?
C010 C00Z C018 C01S 178.6(3) . . . . ?
C010 C00Z C018 C01Z 0.0(4) . . . . ?
C010 C01L C01N C01Z 0.4(4) . . . . ?
C011 C00W C01Y C028 177.7(3) . . . . ?
C012 C014 C01V C028 -175.7(3) . . . . ?
C013 C016 C01H N00G 11.0(4) . . . . ?
C013 C016 C01H C01X -177.3(3) . . . . ?
C013 C016 C01P C020 -179.2(3) . . . . ?
C014 C00S C00W C011 -176.3(2) . . . . ?
C014 C00S C00W C01Y 2.2(4) . . . . ?
C014 C01V C028 C01Y 0.6(6) . . . . ?
C015 N00G C00Q Ni02 -168.1(2) . . . . ?
C015 N00G C00Q N00F 0.9(3) . . . . ?
C015 N00G C01H C016 78.1(3) . . . . ?
C015 N00G C01H C01X -94.1(3) . . . . ?
C016 C01H C01X C022 -4.1(4) . . . . ?
C016 C01H C01X C023 177.2(3) . . . . ?
C016 C01P C020 C022 -2.8(5) . . . . ?
C018 C00Z C010 C019 -178.5(2) . . . . ?
C018 C00Z C010 C01L -0.4(4) . . . . ?
C019 C010 C01L C01N 178.3(2) . . . . ?
C01A C01U C01O C02A -1.9(6) . . . . ?
C01F C013 C016 C01H 131.8(3) . . . . ?
C01F C013 C016 C01P -49.2(3) . . . . ?
C01G C013 C016 C01H -105.0(3) . . . . ?
C01G C013 C016 C01P 74.0(3) . . . . ?
C01H N00G C00Q Ni02 16.5(4) . . . . ?
C01H N00G C00Q N00F -174.5(2) . . . . ?
C01H N00G C015 C00U 175.4(2) . . . . ?
C01H C016 C01P C020 -0.2(4) . . . . ?
C01H C01X C022 C020 1.1(5) . . . . ?
C01H C01X C023 C02C 89.8(4) . . . . ?
C01H C01X C023 C02F -145.0(3) . . . . ?
C01L C010 C019 C01J 43.9(3) . . . . ?
C01L C010 C019 C025 -80.8(3) . . . . ?
C01L C01N C01Z C018 -0.8(4) . . . . ?
C01M C012 C014 C00S 134.6(3) . . . . ?
C01M C012 C014 C01V -49.3(4) . . . . ?
C01P C016 C01H N00G -168.0(2) . . . . ?
C01P C016 C01H C01X 3.7(4) . . . . ?
C01P C020 C022 C01X 2.3(5) . . . . ?
C01Q C02A C01O C01U 2.7(6) . . . . ?
C01S C018 C01Z C01N -178.1(3) . . . . ?
C01T C012 C014 C00S -101.8(3) . . . . ?
C01T C012 C014 C01V 74.3(3) . . . . ?
C01U C01A C021 C02B -65.9(5) . . . . ?
C01U C01A C021 C02H 54.2(5) . . . . ?
C01U C01A C00K N00H -177.7(3) . . . . ?
C01U C01A C00K C01Q 5.4(5) . . . . ?
C1BA C2BA C3BA C5BA 0.0 . . . . ?
C2BA C1BA C1 N00I -178.5(4) . . . . ?
C2BA C1BA C1 C4A 0.0 . . . . ?
C2BA C1BA C4AA C8AA -43.5(13) . . . . ?
C2BA C1BA C4AA C3A 78.1(17) . . . . ?
C2BA C3BA C5BA C4A 0.0 . . . . ?
C3BA C5BA C4A C1 0.0 . . . . ?
C3BA C5BA C4A C2 169.2(14) . . . . ?
C5BA C4A C1 N00I 178.0(5) . . . . ?
C5BA C4A C1 C1BA 0.0 . . . . ?
C5BA C4A C2 C02V -51.7(16) . . . . ?
C5BA C4A C2 C4BA 61.3(14) . . . . ?
C1 N00I C027 C02E -161.4(4) . . . . ?
C1 N00I C027 C02I 19.5(8) . . . . ?
C1 N00I C48 C28 -169.6(16) . . . . ?
C1 N00I C48 C29 12(2) . . . . ?
C1 C1BA C2BA C3BA 0.0 . . . . ?
C1 C1BA C4AA C8AA 148.1(11) . . . . ?
C1 C1BA C4AA C3A -90.3(17) . . . . ?
C1 C4A C2 C02V 118.1(12) . . . . ?
C1 C4A C2 C4BA -128.9(11) . . . . ?
C1 C02J C02R C02T 134.8(5) . . . . ?
C1 C02J C02R C3 -103.4(6) . . . . ?
C01Y C00W C011 C01E 69.2(3) . . . . ?
C01Y C00W C011 C01R -54.2(4) . . . . ?
C01Z C018 C01S C02N 76.9(4) . . . . ?
C01Z C018 C01S C02P -48.2(4) . . . . ?
C021 C01A C01U C01O 177.3(4) . . . . ?
C021 C01A C00K N00H 3.0(5) . . . . ?
C021 C01A C00K C01Q -173.8(3) . . . . ?
C022 C01X C023 C02C -88.8(4) . . . . ?
C022 C01X C023 C02F 36.4(5) . . . . ?
C023 C01X C022 C020 179.8(3) . . . . ?
C026 N00H C00K C01A -92.9(4) . . . . ?
C026 N00H C00K C01Q 84.4(4) . . . . ?
C027 N00I C1 C02J 76.3(5) . . . . ?
C027 N00I C1 C4 -102.6(5) . . . . ?
C02A C01Q C02D C02O -45.3(5) . . . . ?
C02A C01Q C02D C02S 77.0(5) . . . . ?
C02A C01Q C00K N00H 178.1(3) . . . . ?
C02A C01Q C00K C01A -4.6(5) . . . . ?
C02D C01Q C02A C01O -178.7(4) . . . . ?
C02D C01Q C00K N00H -3.0(4) . . . . ?
C02D C01Q C00K C01A 174.3(4) . . . . ?
C02G C02J C02R C02T -46.1(7) . . . . ?
C02G C02J C02R C3 75.7(8) . . . . ?
C02I C027 C02E C026 167.1(6) . . . . ?
C02J C1 C4 C029 -176.5(5) . . . . ?
C02J C1 C4 C02K 3.1(6) . . . . ?
C02J C02G C02L C02K 0.8(10) . . . . ?
C02L C02G C02J C1 0.2(8) . . . . ?
C02L C02G C02J C02R -178.9(6) . . . . ?
C02L C02K C4 C1 -2.3(7) . . . . ?
C02L C02K C4 C029 177.3(5) . . . . ?
C02M C026 C02E C027 179.9(6) . . . . ?
C02Q C029 C4 C1 -132.6(6) . . . . ?
C02Q C029 C4 C02K 47.8(7) . . . . ?
C02U C029 C4 C1 103.3(6) . . . . ?
C02U C029 C4 C02K -76.3(7) . . . . ?
C0AA C1AA C3AA C5 70.7(12) . . . . ?
C0AA C1AA C3AA C00K -105.2(12) . . . . ?
C2AA C1AA C3AA C5 -47.9(11) . . . . ?
C2AA C1AA C3AA C00K 136.2(10) . . . . ?
C0 C7AA C00K N00H 18.0(7) . . . . ?
C0 C7AA C00K C3AA -168.6(8) . . . . ?
C9AA C0 C7AA C6AA -74.9(10) . . . . ?
C9AA C0 C7AA C00K 94.6(11) . . . . ?
C0BA C0 C7AA C6AA 51.9(9) . . . . ?
C0BA C0 C7AA C00K -138.6(8) . . . . ?
C4AA C1BA C2BA C3BA -168.5(11) . . . . ?
C4AA C1BA C1 N00I -10.4(10) . . . . ?
C4AA C1BA C1 C4A 168.1(11) . . . . ?
C2 C4A C1 N00I 7.5(14) . . . . ?
C2 C4A C1 C1BA -170.5(12) . . . . ?
C4 C1 C02J C02G -2.1(6) . . . . ?
C4 C1 C02J C02R 177.0(5) . . . . ?
C4 C02K C02L C02G 0.3(9) . . . . ?
C5 C5AA C6AA C7AA 0.0 . . . . ?
C5AA C5 C3AA C1AA -176.1(8) . . . . ?
C5AA C5 C3AA C00K 0.0 . . . . ?
C5AA C6AA C7AA C0 170.7(7) . . . . ?
C5AA C6AA C7AA C00K 0.0 . . . . ?
C6AA C7AA C00K N00H -173.4(3) . . . . ?
C6AA C7AA C00K C3AA 0.0 . . . . ?
C7AA C00K C3AA C1AA 175.7(9) . . . . ?
C7AA C00K C3AA C5 0.0 . . . . ?
C00K N00H C026 C02E -155.8(5) . . . . ?
C00K N00H C026 C02M 23.4(6) . . . . ?
C00K N00H C26 C16 31(2) . . . . ?
C00K N00H C26 C28 -157.0(12) . . . . ?
C00K C01A C01U C01O -1.9(5) . . . . ?
C00K C01A C021 C02B 113.3(4) . . . . ?
C00K C01A C021 C02H -126.6(4) . . . . ?
C00K C01Q C02A C01O 0.4(5) . . . . ?
C00K C01Q C02D C02O 135.8(4) . . . . ?
C00K C01Q C02D C02S -101.8(5) . . . . ?
C3AA C5 C5AA C6AA 0.0 . . . . ?
C16 C26 C28 C48 -178(2) . . . . ?
C26 N00H C00K C7AA -113.8(8) . . . . ?
C26 N00H C00K C3AA 74.4(9) . . . . ?
C26 C28 C48 N00I -16(4) . . . . ?
C26 C28 C48 C29 162.0(19) . . . . ?
C48 N00I C1 C1BA 91.6(12) . . . . ?
C48 N00I C1 C4A -86.6(13) . . . . ?

_smtbx_masks_special_details     ?
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 0.431 0.000 0.500 1042.2 183.3 '4 hexane'
2 -0.976 0.500 0.000 1042.2 183.3 '4 hexane'
3 0.306 0.511 0.730 13.8 0.0 ?
4 0.306 0.989 0.230 13.8 0.0 ?
5 0.694 0.011 0.770 13.8 0.0 ?
6 0.694 0.489 0.270 13.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.776
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
