#------------------------------------------------------------------------------
#$Date: 2020-02-19 04:21:24 +0200 (Wed, 19 Feb 2020) $
#$Revision: 248271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239960.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239960
loop_
_publ_author_name
'Zhang, Yongli'
'Zang, Meixiu'
'Yin, Hang'
'Liu, Peng'
'Xian, Yeming'
'Li, Wenzhe'
_publ_section_title
;
 Dimensionally and Structurally Controllable Perovskite Single Crystals:
 Nickle(II)-Terpyridine-Complex (Ni-Tpy2) Based Perovskites
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE02004G
_journal_year                    2020
_chemical_formula_moiety         'I6 Pb2, I4 Pb, 2(C30 H22 N6 Ni)'
_chemical_formula_sum            'C60 H44 I10 N12 Ni2 Pb3'
_chemical_formula_weight         2941.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3909(6)
_cell_length_b                   8.5089(2)
_cell_length_c                   39.5465(9)
_cell_measurement_reflns_used    12907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5660
_cell_measurement_theta_min      1.8160
_cell_volume                     7534.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.51a (Rigaku OD, 2019)'
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -16.00   0.50   26.00    --   11.62 -60.00  19.00   56
  2  ω    -12.00  19.00   0.50   26.00    --   11.62 -60.00  19.00   62
  3  ω    -25.00   8.00   0.50   26.00    --  -13.11 -99.00 -30.00   66
  4  ω    -26.00  19.00   0.50   26.00    --  -13.11 -99.00 -90.00   90
  5  ω     10.00  63.00   0.50   26.00    --   11.62-125.00-150.00  106
  6  ω    -14.00  12.00   0.50   26.00    --  -13.11 -99.00-180.00   52
  7  ω     11.00  73.00   0.50   26.00    --   11.62  61.00  -3.00  124
  8  ω      4.00  29.00   0.50   26.00    --   11.62-115.00 143.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0180748000
_diffrn_orient_matrix_UB_12      0.0309213000
_diffrn_orient_matrix_UB_13      0.0001373000
_diffrn_orient_matrix_UB_21      0.0576116000
_diffrn_orient_matrix_UB_22      0.0046724000
_diffrn_orient_matrix_UB_23      0.0126974000
_diffrn_orient_matrix_UB_31      0.0574743000
_diffrn_orient_matrix_UB_32      0.0050294000
_diffrn_orient_matrix_UB_33      -0.0126696000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            31947
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.51a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.593
_exptl_crystal_F_000             5280
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 2673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.381(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0474
_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)+(0.0440P)²+54.6590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.683
_reflns_Friedel_fraction_max     0.683
_reflns_number_gt                8032
_reflns_number_total             11161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce02004g2.cif
_cod_data_source_block           exp_130_nipb3pyi-needle
_cod_database_code               7239960
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_oxdiff_digest_frames
;
01f08097c621a4aa07d50acd7e3ed00795000253208
;
_diffrn_oxdiff_digest_hkl
;
019ff1dbb9f59d9351eb4d1bf47bbdd1643537
;
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C01E(H01E), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02B(H02B), C17(H17), C19(H19), C29(H29),
 C45(H45)
;
_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 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.746
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb01 Pb 0.76150(4) 0.23746(12) 0.29232(3) 0.0536(3) Uani 1 1 d . . . . .
Pb02 Pb 0.75971(4) 0.73794(12) 0.29146(3) 0.0528(2) Uani 1 1 d . . . . .
Pb00 Pb 0.31839(6) 1.25627(16) 0.54162(4) 0.0782(3) Uani 1 1 d . . . . .
I004 I 0.73897(8) 0.49434(19) 0.35357(4) 0.0564(4) Uani 1 1 d . . . . .
I005 I 0.66099(7) 0.9879(2) 0.31358(4) 0.0549(4) Uani 1 1 d . . . . .
I006 I 0.85932(7) 0.4903(2) 0.26965(4) 0.0540(4) Uani 1 1 d . . . . .
I007 I 0.78483(8) -0.00537(19) 0.22998(4) 0.0566(4) Uani 1 1 d . . . . .
I008 I 0.84616(8) 0.0008(2) 0.33365(5) 0.0676(5) Uani 1 1 d . . . . .
I009 I 0.67441(8) 0.4992(2) 0.25060(5) 0.0678(5) Uani 1 1 d . . . . .
I00A I 0.39369(10) 1.2910(3) 0.47127(5) 0.0797(6) Uani 1 1 d . . . . .
I0B I 0.37865(10) 1.2052(3) 0.61021(7) 0.0947(7) Uani 1 1 d . . . . .
I0C I 0.25681(11) 0.9517(3) 0.53366(7) 0.1118(9) Uani 1 1 d . . . . .
Ni0D Ni 0.52719(14) 0.7074(3) 0.65465(7) 0.0416(7) Uani 1 1 d . . . . .
Ni0E Ni 0.55086(13) 0.7876(3) 0.43080(7) 0.0387(7) Uani 1 1 d . . . . .
I0F I 0.21470(17) 1.4639(4) 0.55949(7) 0.1498(13) Uani 1 1 d . . . . .
N00G N 0.5344(8) 0.702(2) 0.3821(5) 0.036(4) Uani 1 1 d . . . . .
N00H N 0.4383(8) 0.755(2) 0.6535(5) 0.043(5) Uani 1 1 d . . . . .
N00I N 0.5214(11) 0.480(3) 0.6748(6) 0.063(6) Uani 1 1 d . . . . .
N00J N 0.5879(9) 0.577(2) 0.4483(5) 0.047(5) Uani 1 1 d . . . . .
N00K N 0.5123(8) 0.794(2) 0.7029(5) 0.039(5) Uani 1 1 d . . . . .
N00L N 0.5036(12) 0.646(2) 0.6050(5) 0.059(6) Uani 1 1 d . . . . .
N00M N 0.6133(9) 0.652(2) 0.6568(5) 0.046(5) Uani 1 1 d . . . . .
N00N N 0.4634(8) 0.756(2) 0.4333(5) 0.040(5) Uani 1 1 d . . . . .
C00O C 0.4144(11) 0.807(3) 0.6815(6) 0.047(6) Uani 1 1 d . . . . .
N00P N 0.6367(10) 0.836(3) 0.4271(5) 0.060(6) Uani 1 1 d . . . . .
N00Q N 0.5328(9) 0.861(2) 0.4806(5) 0.046(5) Uani 1 1 d . . . . .
C00R C 0.4750(11) 0.675(3) 0.3770(6) 0.041(6) Uani 1 1 d . . . . .
N00S N 0.5509(13) 1.017(2) 0.4106(6) 0.061(6) Uani 1 1 d . . . . .
N00T N 0.5711(9) 0.913(2) 0.6377(5) 0.048(5) Uani 1 1 d . . . . .
C00U C 0.6542(16) 0.968(4) 0.4136(8) 0.076(10) Uani 1 1 d . . . . .
C00V C 0.4746(12) 0.869(3) 0.4881(6) 0.046(6) Uani 1 1 d . . . . .
C00W C 0.5503(12) 0.801(3) 0.7277(7) 0.058(7) Uani 1 1 d . . . . .
H00W H 0.589860 0.775421 0.723255 0.069 Uiso 1 1 calc R . . . .
C00X C 0.6752(13) 0.722(5) 0.4372(7) 0.073(10) Uani 1 1 d . . . . .
C00Y C 0.4340(11) 0.804(3) 0.4614(8) 0.055(8) Uani 1 1 d . . . . .
C00Z C 0.5351(12) 0.844(3) 0.7610(6) 0.055(7) Uani 1 1 d . . . . .
H00Z H 0.563657 0.850784 0.778048 0.066 Uiso 1 1 calc R . . . .
C010 C 0.5767(17) 0.273(3) 0.7008(8) 0.073(10) Uani 1 1 d . . . . .
H010 H 0.612969 0.225624 0.706023 0.088 Uiso 1 1 calc R . . . .
C011 C 0.4731(15) 0.409(3) 0.6847(8) 0.069(8) Uani 1 1 d . . . . .
H011 H 0.437017 0.455929 0.678804 0.083 Uiso 1 1 calc R . . . .
C012 C 0.6664(17) 1.013(4) 0.6212(9) 0.082(10) Uani 1 1 d . . . . .
H012 H 0.707552 0.999560 0.619575 0.098 Uiso 1 1 calc R . . . .
C013 C 0.5446(13) 1.047(3) 0.6272(6) 0.052(7) Uani 1 1 d . . . . .
H013 H 0.503347 1.058531 0.628748 0.063 Uiso 1 1 calc R . . . .
C014 C 0.589(2) 0.322(4) 0.4739(8) 0.092(13) Uani 1 1 d . . . . .
H014 H 0.566993 0.236358 0.481629 0.111 Uiso 1 1 calc R . . . .
C015 C 0.640(2) 1.145(5) 0.6114(9) 0.102(14) Uani 1 1 d . . . . .
H015 H 0.663190 1.224712 0.602268 0.123 Uiso 1 1 calc R . . . .
C016 C 0.5714(12) 0.688(3) 0.3565(6) 0.051(6) Uani 1 1 d . . . . .
H016 H 0.611498 0.711151 0.360010 0.061 Uiso 1 1 calc R . . . .
C017 C 0.3417(12) 0.726(3) 0.4355(8) 0.065(8) Uani 1 1 d . . . . .
H017 H 0.300491 0.713971 0.436418 0.079 Uiso 1 1 calc R . . . .
C018 C 0.4541(11) 0.825(3) 0.7099(6) 0.049(7) Uani 1 1 d . . . . .
C019 C 0.6303(13) 0.897(3) 0.6337(7) 0.057(7) Uani 1 1 d . . . . .
C01A C 0.6260(13) 0.510(3) 0.6710(7) 0.058(8) Uani 1 1 d . . . . .
C01B C 0.4086(15) 0.718(4) 0.6263(7) 0.070(10) Uani 1 1 d . . . . .
C01C C 0.5758(15) 0.416(3) 0.6821(7) 0.065(8) Uani 1 1 d . . . . .
C01D C 0.4343(11) 0.703(3) 0.4061(6) 0.045(6) Uani 1 1 d . . . . .
C01E C 0.4961(19) 0.978(4) 0.5410(9) 0.089(11) Uani 1 1 d . . . . .
H01E H 0.483912 1.017890 0.561851 0.107 Uiso 1 1 calc R . . . .
C01F C 0.4455(16) 0.660(3) 0.5986(8) 0.072(10) Uani 1 1 d . . . . .
C01G C 0.604(2) 1.071(3) 0.4035(7) 0.077(11) Uani 1 1 d . . . . .
C01H C 0.7533(17) 0.891(8) 0.4200(13) 0.15(3) Uani 1 1 d . . . . .
H01H H 0.793885 0.911376 0.417443 0.178 Uiso 1 1 calc R . . . .
C01I C 0.3724(14) 0.789(3) 0.4630(8) 0.067(8) Uani 1 1 d . . . . .
H01I H 0.351782 0.821552 0.482230 0.081 Uiso 1 1 calc R . . . .
C01J C 0.5419(18) 0.587(3) 0.5823(7) 0.093(11) Uani 1 1 d . . . . .
H01J H 0.582104 0.575443 0.587663 0.111 Uiso 1 1 calc R . . . .
C01K C 0.5552(13) 0.968(3) 0.5343(7) 0.060(7) Uani 1 1 d . . . . .
H01K H 0.583921 1.001290 0.549726 0.072 Uiso 1 1 calc R . . . .
C01L C 0.525(2) 0.206(4) 0.7112(9) 0.093(12) Uani 1 1 d . . . . .
H01L H 0.526808 0.114829 0.724070 0.111 Uiso 1 1 calc R . . . .
C01M C 0.5701(12) 0.909(3) 0.5043(6) 0.055(7) Uani 1 1 d . . . . .
H01M H 0.610640 0.901065 0.499594 0.066 Uiso 1 1 calc R . . . .
C01N C 0.7264(15) 0.568(5) 0.6644(9) 0.089(11) Uani 1 1 d . . . . .
H01N H 0.766442 0.541311 0.666803 0.106 Uiso 1 1 calc R . . . .
C01O C 0.4367(13) 0.865(3) 0.7413(7) 0.067(8) Uani 1 1 d . . . . .
H01O H 0.396653 0.884974 0.745661 0.080 Uiso 1 1 calc R . . . .
C01P C 0.714(2) 0.994(6) 0.4104(10) 0.124(19) Uani 1 1 d . . . . .
H01P H 0.727307 1.087573 0.401009 0.148 Uiso 1 1 calc R . . . .
C01Q C 0.4529(14) 0.931(3) 0.5178(7) 0.069(9) Uani 1 1 d . . . . .
H01Q H 0.412238 0.941478 0.521998 0.083 Uiso 1 1 calc R . . . .
C01R C 0.7141(14) 0.713(4) 0.6501(8) 0.078(10) Uani 1 1 d . . . . .
H01R H 0.743685 0.782343 0.642790 0.093 Uiso 1 1 calc R . . . .
C01S C 0.608(2) 1.215(4) 0.3850(9) 0.113(16) Uani 1 1 d . . . . .
H01S H 0.644867 1.252325 0.378529 0.136 Uiso 1 1 calc R . . . .
C01T C 0.6539(12) 0.746(4) 0.6475(7) 0.060(8) Uani 1 1 d . . . . .
C01U C 0.6492(13) 0.580(4) 0.4498(6) 0.060(7) Uani 1 1 d . . . . .
C01V C 0.578(2) 1.167(3) 0.6143(7) 0.081(11) Uani 1 1 d . . . . .
H01V H 0.560917 1.260645 0.607593 0.097 Uiso 1 1 calc R . . . .
C01W C 0.3730(11) 0.682(3) 0.4064(7) 0.065(8) Uani 1 1 d . . . . .
H01W H 0.353332 0.639177 0.387803 0.078 Uiso 1 1 calc R . . . .
C01X C 0.4955(15) 0.611(4) 0.3185(8) 0.083(10) Uani 1 1 d . . . . .
H01X H 0.482346 0.582682 0.297086 0.099 Uiso 1 1 calc R . . . .
C01Y C 0.462(3) 0.553(5) 0.5427(10) 0.12(2) Uani 1 1 d . . . . .
H01Y H 0.446970 0.519916 0.521918 0.149 Uiso 1 1 calc R . . . .
C01Z C 0.4778(15) 0.876(4) 0.7668(8) 0.081(9) Uani 1 1 d . . . . .
H01Z H 0.465599 0.904896 0.788403 0.098 Uiso 1 1 calc R . . . .
C020 C 0.7345(17) 0.752(5) 0.4339(9) 0.100(12) Uani 1 1 d . . . . .
H020 H 0.762379 0.677962 0.441076 0.120 Uiso 1 1 calc R . . . .
C021 C 0.6839(18) 0.459(5) 0.6758(9) 0.093(11) Uani 1 1 d . . . . .
H021 H 0.693738 0.362423 0.685479 0.111 Uiso 1 1 calc R . . . .
C022 C 0.3516(12) 0.832(3) 0.6821(9) 0.076(9) Uani 1 1 d . . . . .
H022 H 0.332052 0.867856 0.701421 0.091 Uiso 1 1 calc R . . . .
C023 C 0.470(2) 0.267(4) 0.7035(9) 0.095(11) Uani 1 1 d . . . . .
H023 H 0.434273 0.220702 0.709885 0.114 Uiso 1 1 calc R . . . .
C024 C 0.3222(13) 0.802(4) 0.6533(10) 0.082(10) Uani 1 1 d . . . . .
H024 H 0.281456 0.823210 0.653035 0.099 Uiso 1 1 calc R . . . .
C025 C 0.646(3) 0.324(6) 0.4767(10) 0.13(2) Uani 1 1 d . . . . .
H025 H 0.666133 0.239430 0.486539 0.156 Uiso 1 1 calc R . . . .
C026 C 0.5542(13) 0.640(3) 0.3251(7) 0.065(8) Uani 1 1 d . . . . .
H026 H 0.582505 0.628008 0.308097 0.078 Uiso 1 1 calc R . . . .
C027 C 0.5603(14) 0.453(3) 0.4589(7) 0.064(8) Uani 1 1 d . . . . .
H027 H 0.518961 0.449096 0.456520 0.077 Uiso 1 1 calc R . . . .
C028 C 0.3462(17) 0.744(4) 0.6246(9) 0.092(13) Uani 1 1 d . . . . .
H028 H 0.323659 0.722345 0.605401 0.110 Uiso 1 1 calc R . . . .
C029 C 0.4555(12) 0.625(3) 0.3464(7) 0.071(8) Uani 1 1 d . . . . .
H029 H 0.415395 0.600609 0.343444 0.085 Uiso 1 1 calc R . . . .
C02A C 0.5023(19) 1.097(4) 0.4018(8) 0.095(12) Uani 1 1 d . . . . .
H02A H 0.464760 1.058370 0.407428 0.114 Uiso 1 1 calc R . . . .
C02B C 0.6789(19) 0.453(6) 0.4647(10) 0.114(15) Uani 1 1 d . . . . .
H02B H 0.720258 0.454713 0.466671 0.137 Uiso 1 1 calc R . . . .
C17 C 0.520(2) 0.542(4) 0.5492(9) 0.110(15) Uani 1 1 d . . . . .
H17 H 0.545883 0.504825 0.532764 0.132 Uiso 1 1 calc R . . . .
C19 C 0.4236(18) 0.615(4) 0.5674(9) 0.099(12) Uani 1 1 d . . . . .
H19 H 0.383132 0.625397 0.562784 0.118 Uiso 1 1 calc R . . . .
C29 C 0.561(4) 1.296(5) 0.3770(13) 0.19(4) Uani 1 1 d . . . . .
H29 H 0.564049 1.393082 0.366397 0.230 Uiso 1 1 calc R . . . .
C45 C 0.507(3) 1.233(5) 0.3846(12) 0.16(3) Uani 1 1 d . . . . .
H45 H 0.472911 1.285528 0.377894 0.187 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I004 Pb01 I009 80.46(5) . . ?
I005 Pb01 I004 97.98(5) 1_545 . ?
I005 Pb01 I007 83.74(5) 1_545 . ?
I005 Pb01 I008 82.28(5) 1_545 . ?
I005 Pb01 I009 99.15(5) 1_545 . ?
I006 Pb01 I004 82.24(5) . . ?
I006 Pb01 I005 178.45(6) . 1_545 ?
I006 Pb01 I007 96.01(5) . . ?
I006 Pb01 I008 99.22(5) . . ?
I006 Pb01 I009 79.37(5) . . ?
I007 Pb01 I004 177.88(6) . . ?
I007 Pb01 I009 98.08(5) . . ?
I008 Pb01 I004 97.57(5) . . ?
I008 Pb01 I007 83.86(5) . . ?
I008 Pb01 I009 177.69(6) . . ?
I004 Pb02 I007 177.67(6) . 1_565 ?
I004 Pb02 I008 97.49(6) . 1_565 ?
I005 Pb02 I004 96.84(5) . . ?
I005 Pb02 I007 83.07(5) . 1_565 ?
I005 Pb02 I008 79.69(5) . 1_565 ?
I005 Pb02 I009 98.46(5) . . ?
I006 Pb02 I004 83.27(5) . . ?
I006 Pb02 I005 179.45(7) . . ?
I006 Pb02 I007 96.79(5) . 1_565 ?
I006 Pb02 I008 99.76(5) . 1_565 ?
I006 Pb02 I009 82.09(5) . . ?
I007 Pb02 I008 80.20(5) 1_565 1_565 ?
I009 Pb02 I004 83.81(5) . . ?
I009 Pb02 I007 98.51(6) . 1_565 ?
I009 Pb02 I008 177.84(6) . 1_565 ?
I0B Pb00 I00A 122.69(7) . . ?
I0C Pb00 I00A 103.27(7) . . ?
I0C Pb00 I0B 100.14(9) . . ?
I0C Pb00 I0F 100.40(10) . . ?
I0F Pb00 I00A 123.12(9) . . ?
I0F Pb00 I0B 102.47(9) . . ?
Pb02 I004 Pb01 81.13(5) . . ?
Pb02 I005 Pb01 83.30(5) . 1_565 ?
Pb02 I006 Pb01 83.66(5) . . ?
Pb01 I007 Pb02 80.55(5) . 1_545 ?
Pb01 I008 Pb02 80.01(5) . 1_545 ?
Pb02 I009 Pb01 80.16(5) . . ?
N00H Ni0D N00I 97.5(8) . . ?
N00H Ni0D N00K 78.1(8) . . ?
N00H Ni0D N00L 77.4(9) . . ?
N00H Ni0D N00T 106.5(7) . . ?
N00I Ni0D N00L 96.3(8) . . ?
N00I Ni0D N00T 155.8(9) . . ?
N00K Ni0D N00I 88.2(8) . . ?
N00K Ni0D N00L 155.4(9) . . ?
N00K Ni0D N00T 94.1(7) . . ?
N00L Ni0D N00T 91.6(8) . . ?
N00M Ni0D N00H 177.4(8) . . ?
N00M Ni0D N00I 79.9(9) . . ?
N00M Ni0D N00K 101.6(8) . . ?
N00M Ni0D N00L 103.0(9) . . ?
N00M Ni0D N00T 76.1(8) . . ?
N00G Ni0E N00J 94.4(7) . . ?
N00G Ni0E N00Q 158.6(8) . . ?
N00G Ni0E N00S 88.4(8) . . ?
N00J Ni0E N00Q 91.3(7) . . ?
N00J Ni0E N00S 156.6(10) . . ?
N00N Ni0E N00G 79.9(8) . . ?
N00N Ni0E N00J 105.1(8) . . ?
N00N Ni0E N00Q 78.6(8) . . ?
N00N Ni0E N00S 98.3(9) . . ?
N00P Ni0E N00G 100.1(8) . . ?
N00P Ni0E N00J 79.4(10) . . ?
N00P Ni0E N00N 175.5(10) . . ?
N00P Ni0E N00Q 101.2(8) . . ?
N00P Ni0E N00S 77.2(11) . . ?
N00Q Ni0E N00S 94.5(8) . . ?
C00R N00G Ni0E 111.5(14) . . ?
C016 N00G Ni0E 129.1(16) . . ?
C016 N00G C00R 119(2) . . ?
C00O N00H Ni0D 116.6(16) . . ?
C01B N00H Ni0D 118(2) . . ?
C01B N00H C00O 125(3) . . ?
C011 N00I Ni0D 127(2) . . ?
C011 N00I C01C 119(3) . . ?
C01C N00I Ni0D 113(2) . . ?
C01U N00J Ni0E 113.0(19) . . ?
C027 N00J Ni0E 128.1(18) . . ?
C027 N00J C01U 119(3) . . ?
C00W N00K Ni0D 127.3(18) . . ?
C00W N00K C018 118(2) . . ?
C018 N00K Ni0D 114.3(15) . . ?
C01F N00L Ni0D 114(2) . . ?
C01F N00L C01J 122(3) . . ?
C01J N00L Ni0D 124(2) . . ?
C01A N00M Ni0D 115.5(18) . . ?
C01T N00M Ni0D 122.1(19) . . ?
C01T N00M C01A 122(2) . . ?
C00Y N00N Ni0E 118.9(17) . . ?
C01D N00N Ni0E 119.3(16) . . ?
C01D N00N C00Y 122(2) . . ?
N00H C00O C018 116(2) . . ?
N00H C00O C022 118(2) . . ?
C022 C00O C018 126(3) . . ?
C00U N00P Ni0E 120(2) . . ?
C00U N00P C00X 123(3) . . ?
C00X N00P Ni0E 117(2) . . ?
C00V N00Q Ni0E 114.0(16) . . ?
C01M N00Q Ni0E 129.4(18) . . ?
C01M N00Q C00V 116(2) . . ?
N00G C00R C01D 117(2) . . ?
C029 C00R N00G 120(2) . . ?
C029 C00R C01D 123(2) . . ?
C01G N00S Ni0E 114(2) . . ?
C01G N00S C02A 121(3) . . ?
C02A N00S Ni0E 125(2) . . ?
C013 N00T Ni0D 126.3(18) . . ?
C019 N00T Ni0D 114.1(17) . . ?
C019 N00T C013 119(2) . . ?
N00P C00U C01G 113(3) . . ?
N00P C00U C01P 118(4) . . ?
C01P C00U C01G 129(4) . . ?
N00Q C00V C00Y 115(2) . . ?
N00Q C00V C01Q 123(3) . . ?
C01Q C00V C00Y 122(3) . . ?
N00K C00W C00Z 124(3) . . ?
N00P C00X C01U 116(3) . . ?
N00P C00X C020 118(4) . . ?
C020 C00X C01U 126(4) . . ?
N00N C00Y C00V 113(2) . . ?
N00N C00Y C01I 120(3) . . ?
C01I C00Y C00V 127(3) . . ?
C01Z C00Z C00W 117(3) . . ?
C01L C010 C01C 120(3) . . ?
N00I C011 C023 126(3) . . ?
C015 C012 C019 117(4) . . ?
N00T C013 C01V 120(3) . . ?
C025 C014 C027 119(4) . . ?
C012 C015 C01V 122(4) . . ?
N00G C016 C026 123(3) . . ?
C01I C017 C01W 120(3) . . ?
N00K C018 C00O 114(2) . . ?
C01O C018 N00K 121(2) . . ?
C01O C018 C00O 125(2) . . ?
N00T C019 C012 123(3) . . ?
N00T C019 C01T 113(2) . . ?
C012 C019 C01T 123(3) . . ?
N00M C01A C01C 117(2) . . ?
N00M C01A C021 122(3) . . ?
C021 C01A C01C 121(3) . . ?
N00H C01B C01F 114(3) . . ?
N00H C01B C028 120(3) . . ?
C028 C01B C01F 125(3) . . ?
N00I C01C C010 118(3) . . ?
N00I C01C C01A 114(3) . . ?
C010 C01C C01A 128(3) . . ?
N00N C01D C00R 112(2) . . ?
N00N C01D C01W 122(2) . . ?
C01W C01D C00R 126(2) . . ?
C01K C01E C01Q 122(3) . . ?
N00L C01F C01B 116(2) . . ?
N00L C01F C19 119(4) . . ?
C19 C01F C01B 124(3) . . ?
N00S C01G C00U 115(3) . . ?
N00S C01G C01S 117(4) . . ?
C01S C01G C00U 127(4) . . ?
C01P C01H C020 119(4) . . ?
C00Y C01I C017 119(3) . . ?
N00L C01J C17 119(4) . . ?
C01M C01K C01E 116(3) . . ?
C010 C01L C023 123(3) . . ?
N00Q C01M C01K 126(3) . . ?
C01R C01N C021 126(3) . . ?
C018 C01O C01Z 120(3) . . ?
C01H C01P C00U 122(5) . . ?
C00V C01Q C01E 115(3) . . ?
C01T C01R C01N 114(3) . . ?
C29 C01S C01G 123(5) . . ?
N00M C01T C019 113(2) . . ?
N00M C01T C01R 123(3) . . ?
C01R C01T C019 123(3) . . ?
N00J C01U C00X 114(3) . . ?
N00J C01U C02B 118(3) . . ?
C02B C01U C00X 127(4) . . ?
C013 C01V C015 119(3) . . ?
C01D C01W C017 118(3) . . ?
C026 C01X C029 116(3) . . ?
C17 C01Y C19 119(4) . . ?
C00Z C01Z C01O 120(3) . . ?
C00X C020 C01H 120(4) . . ?
C01A C021 C01N 113(4) . . ?
C024 C022 C00O 116(3) . . ?
C01L C023 C011 113(4) . . ?
C022 C024 C028 126(3) . . ?
C014 C025 C02B 120(4) . . ?
C016 C026 C01X 120(3) . . ?
N00J C027 C014 124(3) . . ?
C024 C028 C01B 114(3) . . ?
C00R C029 C01X 121(3) . . ?
N00S C02A C45 120(4) . . ?
C01U C02B C025 120(4) . . ?
C01Y C17 C01J 119(4) . . ?
C01F C19 C01Y 121(4) . . ?
C01S C29 C45 117(4) . . ?
C29 C45 C02A 122(6) . . ?
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
Pb01 I004 3.3014(19) . ?
Pb01 I005 3.2061(19) 1_545 ?
Pb01 I006 3.1986(19) . ?
Pb01 I007 3.259(2) . ?
Pb01 I008 3.212(2) . ?
Pb01 I009 3.389(2) . ?
Pb02 I004 3.247(2) . ?
Pb02 I005 3.1898(19) . ?
Pb02 I006 3.1870(19) . ?
Pb02 I007 3.316(2) 1_565 ?
Pb02 I008 3.396(2) 1_565 ?
Pb02 I009 3.223(2) . ?
Pb00 I00A 3.267(3) . ?
Pb00 I0B 3.060(3) . ?
Pb00 I0C 2.952(3) . ?
Pb00 I0F 3.002(3) . ?
Ni0D N00H 2.031(19) . ?
Ni0D N00I 2.09(2) . ?
Ni0D N00K 2.07(2) . ?
Ni0D N00L 2.10(2) . ?
Ni0D N00M 1.988(19) . ?
Ni0D N00T 2.12(2) . ?
Ni0E N00G 2.093(19) . ?
Ni0E N00J 2.09(2) . ?
Ni0E N00N 1.977(18) . ?
Ni0E N00P 1.97(2) . ?
Ni0E N00Q 2.107(19) . ?
Ni0E N00S 2.11(2) . ?
N00G C00R 1.36(3) . ?
N00G C016 1.31(3) . ?
N00H C00O 1.31(3) . ?
N00H C01B 1.30(3) . ?
N00I C011 1.30(3) . ?
N00I C01C 1.37(3) . ?
N00J C01U 1.37(3) . ?
N00J C027 1.29(3) . ?
N00K C00W 1.30(3) . ?
N00K C018 1.36(3) . ?
N00L C01F 1.33(3) . ?
N00L C01J 1.34(4) . ?
N00M C01A 1.36(3) . ?
N00M C01T 1.27(3) . ?
N00N C00Y 1.35(3) . ?
N00N C01D 1.34(3) . ?
C00O C018 1.44(3) . ?
C00O C022 1.42(3) . ?
N00P C00U 1.31(4) . ?
N00P C00X 1.35(4) . ?
N00Q C00V 1.34(3) . ?
N00Q C01M 1.32(3) . ?
C00R C01D 1.49(3) . ?
C00R C029 1.35(3) . ?
N00S C01G 1.31(4) . ?
N00S C02A 1.33(4) . ?
N00T C013 1.35(3) . ?
N00T C019 1.34(3) . ?
C00U C01G 1.47(5) . ?
C00U C01P 1.36(5) . ?
C00V C00Y 1.50(3) . ?
C00V C01Q 1.38(3) . ?
C00W C00Z 1.41(3) . ?
C00X C01U 1.43(4) . ?
C00X C020 1.36(4) . ?
C00Y C01I 1.39(3) . ?
C00Z C01Z 1.33(4) . ?
C010 C01C 1.42(4) . ?
C010 C01L 1.35(5) . ?
C011 C023 1.42(4) . ?
C012 C015 1.33(5) . ?
C012 C019 1.37(4) . ?
C013 C01V 1.37(4) . ?
C014 C025 1.29(6) . ?
C014 C027 1.42(4) . ?
C015 C01V 1.39(5) . ?
C016 C026 1.36(3) . ?
C017 C01I 1.40(4) . ?
C017 C01W 1.40(4) . ?
C018 C01O 1.34(3) . ?
C019 C01T 1.49(4) . ?
C01A C01C 1.45(4) . ?
C01A C021 1.38(4) . ?
C01B C01F 1.46(4) . ?
C01B C028 1.42(5) . ?
C01D C01W 1.38(3) . ?
C01E C01K 1.35(4) . ?
C01E C01Q 1.39(5) . ?
C01F C19 1.38(4) . ?
C01G C01S 1.43(4) . ?
C01H C01P 1.29(7) . ?
C01H C020 1.37(6) . ?
C01J C17 1.45(5) . ?
C01K C01M 1.33(3) . ?
C01L C023 1.37(5) . ?
C01N C01R 1.39(4) . ?
C01N C021 1.41(5) . ?
C01O C01Z 1.37(4) . ?
C01R C01T 1.38(4) . ?
C01S C29 1.29(7) . ?
C01U C02B 1.40(5) . ?
C01X C026 1.36(4) . ?
C01X C029 1.42(4) . ?
C01Y C17 1.32(5) . ?
C01Y C19 1.41(5) . ?
C022 C024 1.34(4) . ?
C024 C028 1.35(5) . ?
C025 C02B 1.40(6) . ?
C02A C45 1.35(5) . ?
C29 C45 1.34(9) . ?
