#------------------------------------------------------------------------------
#$Date: 2016-11-04 09:00:38 +0200 (Fri, 04 Nov 2016) $
#$Revision: 187807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227000.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_7227000
loop_
_publ_author_name
'Xing, Bo'
'Li, Huan-Yu'
'Zhu, Yanyu'
'Zhao, Zhou'
'Sun, Zhen-Gang'
'Yang, Dan'
'Li, Jing'
_publ_section_title
;
 Two fluorescent lead phosphonates for highly selective sensing of nitro
 aromatics (NACs), Fe3+ and MnO4− ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA21403G
_journal_year                    2016
_chemical_formula_moiety         'C51 H48 O21 P3 Pb3'
_chemical_formula_sum            'C51 H47 O21 P3 Pb3'
_chemical_formula_weight         1710.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-10-06
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.09.27 svn.r3342 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-10-27 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                96.6760(10)
_cell_angle_beta                 94.1210(10)
_cell_angle_gamma                111.1240(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1420(5)
_cell_length_b                   15.4695(6)
_cell_length_c                   15.6819(6)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.27
_cell_volume                     2708.33(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.789
_exptl_absorpt_coefficient_mu    9.469
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.573
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         11054
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0358
_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)+(0.0386P)²+0.1462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8484
_reflns_number_total             11054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra21403g2.cif
_cod_data_source_block           szg241
_cod_database_code               7227000
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.764
_shelx_estimated_absorpt_t_min   0.557
_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, All O(H) groups
2. Restrained distances
 P2-O1AA \\sim P2-O0AA
 with sigma of 0.02
 C16A-C0AA \\sim C1AB-C16B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1AB) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2AA) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1AB) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 O0AA, C16B, C1AB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, O3, C1AA, C2AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O1AA, C16B, C1AB
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O0AA, C16A, C0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O2AA(0.6) O0AA(0.6) O3AA(0.4) C16B(0.4) H16A(0.4) H16B(0.4)
 C1AB(0.4) H1AA(0.4) H1AB(0.4) H1AC(0.4) O1AA(0.4) C16A(0.6) H16C(0.6)
 H16D(0.6) C0AA(0.6) H0AA(0.6) H0AB(0.6) H0AC(0.6)
6.a Riding coordinates:
 O13(H13), O15(H15), O21(H21), C1(H1A,H1B), C3(H3), C4(H4), C6(H6), C7(H7),
 C9(H9), C10(H10), C12(H12), C13(H13A), C14(H14A,H14B), C19(H19A,H19B),
 C21(H21A), C22(H22), C24(H24), C25(H25), C26(H26A,H26B), C30(H30), C31(H31),
 C33(H33), C34(H34), C38(H38), C39(H39), C41(H41), C42(H42), C46(H46), C47(H47),
  C49(H49), C50(H50)
6.b Secondary CH2 refined with riding coordinates:
 C16B(H16A,H16B), C1AA(H1AD,H1AE), C16A(H16C,H16D)
6.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C1AB(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,
 H0AB,H0AC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.66729(2) 0.60257(2) -0.19866(2) 0.03132(7) Uani 1 1 d . . . . .
Pb2 Pb 0.64770(2) 0.60925(2) 0.09474(2) 0.03585(8) Uani 1 1 d . . . . .
Pb3 Pb 0.60897(2) 0.55870(2) 0.40349(2) 0.03446(7) Uani 1 1 d . . . . .
P1 P 0.76805(17) 0.80487(13) -0.01884(11) 0.0383(4) Uani 1 1 d . U . . .
P2 P 0.3186(2) 1.28732(15) 0.38156(11) 0.0486(5) Uani 1 1 d D . . . .
P3 P 0.72332(15) 0.76298(12) 0.30261(10) 0.0321(4) Uani 1 1 d . . . . .
O1 O 0.7914(4) 0.7478(3) -0.0954(3) 0.0450(12) Uani 1 1 d . . . . .
O2 O 0.7132(5) 0.7515(4) 0.0501(3) 0.0615(15) Uani 1 1 d . . . . .
O3 O 0.8925(5) 0.8856(4) 0.0180(4) 0.0766(15) Uani 1 1 d . U . . .
O6 O 0.2865(4) 1.3409(3) 0.4549(3) 0.0383(11) Uani 1 1 d . . . . .
O7 O 0.7501(4) 0.7058(3) 0.2270(3) 0.0388(11) Uani 1 1 d . . . . .
O8 O 0.6565(4) 0.7074(3) 0.3670(3) 0.0453(12) Uani 1 1 d . . . . .
O9 O 0.8483(5) 0.8393(4) 0.3442(3) 0.0609(15) Uani 1 1 d . . . . .
O10 O 0.4226(5) 0.5212(4) -0.2272(3) 0.0530(14) Uani 1 1 d . . . . .
O11 O 0.5184(4) 0.6478(4) -0.1341(3) 0.0546(14) Uani 1 1 d . . . . .
O12 O -0.0843(5) 0.6389(4) -0.2106(3) 0.0593(15) Uani 1 1 d . . . . .
O13 O 0.0038(5) 0.7362(4) -0.0889(4) 0.0744(19) Uani 1 1 d . . . . .
H13 H -0.0628 0.7428 -0.0911 0.112 Uiso 1 1 d R . . . .
O14 O 0.8723(5) 0.6098(4) 0.1066(4) 0.0682(18) Uani 1 1 d . . . . .
O15 O 0.9685(4) 0.7152(4) 0.2212(3) 0.0588(15) Uani 1 1 d . . . . .
H15 H 0.9009 0.7194 0.2241 0.088 Uiso 1 1 d R . . . .
O16 O 1.4897(4) 0.6598(4) 0.1217(4) 0.0633(16) Uani 1 1 d . . . . .
O17 O 1.3863(4) 0.5104(4) 0.0749(3) 0.0506(13) Uani 1 1 d . . . . .
O18 O 0.3960(4) 0.5537(3) 0.3295(3) 0.0437(12) Uani 1 1 d . . . . .
O19 O 0.4449(4) 0.5737(3) 0.4712(3) 0.0428(12) Uani 1 1 d . . . . .
O20 O -0.1422(4) 0.6027(4) 0.4055(3) 0.0576(15) Uani 1 1 d . . . . .
O21 O -0.0709(5) 0.6521(4) 0.5452(3) 0.0584(15) Uani 1 1 d . . . . .
H21 H -0.1393 0.6548 0.5472 0.088 Uiso 1 1 d R . . . .
C1 C 0.6815(7) 0.8692(5) -0.0532(4) 0.0445(18) Uani 1 1 d . . . . .
H1A H 0.6122 0.8268 -0.0904 0.053 Uiso 1 1 d R . . . .
H1B H 0.7275 0.9144 -0.0867 0.053 Uiso 1 1 d R . . . .
C2 C 0.6420(6) 0.9206(5) 0.0183(4) 0.0397(16) Uani 1 1 d . . . . .
C3 C 0.5236(7) 0.8884(5) 0.0333(5) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.4687 0.8325 -0.0023 0.067 Uiso 1 1 d R . . . .
C4 C 0.4829(7) 0.9344(5) 0.0966(5) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.4002 0.9105 0.1047 0.065 Uiso 1 1 d R . . . .
C5 C 0.5590(6) 1.0147(4) 0.1501(4) 0.0342(15) Uani 1 1 d . . . . .
C6 C 0.6773(7) 1.0466(5) 0.1359(5) 0.0492(19) Uani 1 1 d . . . . .
H6 H 0.7321 1.1018 0.1724 0.059 Uiso 1 1 d R . . . .
C7 C 0.7184(7) 1.0014(5) 0.0709(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.8007 1.0262 0.0619 0.060 Uiso 1 1 d R . . . .
C8 C 0.5146(6) 1.0654(5) 0.2179(4) 0.0363(15) Uani 1 1 d . . . . .
C9 C 0.4164(7) 1.0189(5) 0.2578(5) 0.0464(18) Uani 1 1 d . . . . .
H9 H 0.3745 0.9527 0.2404 0.056 Uiso 1 1 d R . . . .
C10 C 0.3772(7) 1.0672(5) 0.3221(5) 0.0464(19) Uani 1 1 d . . . . .
H10 H 0.3103 1.0333 0.3499 0.056 Uiso 1 1 d R . . . .
C11 C 0.4329(6) 1.1623(5) 0.3479(4) 0.0376(16) Uani 1 1 d . . . . .
C12 C 0.5301(7) 1.2086(5) 0.3068(4) 0.0431(17) Uani 1 1 d . . . . .
H12 H 0.5702 1.2752 0.3228 0.052 Uiso 1 1 d R . . . .
C13 C 0.5704(6) 1.1615(5) 0.2430(4) 0.0424(17) Uani 1 1 d . . . . .
H13A H 0.6372 1.1956 0.2153 0.051 Uiso 1 1 d R . . . .
C14 C 0.3934(6) 1.2159(5) 0.4186(4) 0.0385(16) Uani 1 1 d . . . . .
H14A H 0.3415 1.1716 0.4500 0.046 Uiso 1 1 d R . . . .
H14B H 0.4620 1.2552 0.4581 0.046 Uiso 1 1 d R . . . .
C19 C 0.6476(7) 0.8328(5) 0.2636(4) 0.0436(18) Uani 1 1 d . . . . .
H19A H 0.5807 0.7928 0.2229 0.052 Uiso 1 1 d R . . . .
H19B H 0.6999 0.8783 0.2334 0.052 Uiso 1 1 d R . . . .
C20 C 0.6044(6) 0.8834(5) 0.3331(4) 0.0393(16) Uani 1 1 d . . . . .
C21 C 0.6684(7) 0.9755(6) 0.3689(5) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.7408 1.0096 0.3469 0.072 Uiso 1 1 d R . . . .
C22 C 0.6267(7) 1.0199(5) 0.4330(5) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.6729 1.0840 0.4568 0.072 Uiso 1 1 d R . . . .
C23 C 0.5223(6) 0.9756(5) 0.4665(4) 0.0391(16) Uani 1 1 d . . . . .
C24 C 0.4601(7) 0.8830(5) 0.4309(5) 0.050(2) Uani 1 1 d . . . . .
H24 H 0.3868 0.8494 0.4521 0.060 Uiso 1 1 d R . . . .
C25 C 0.4995(7) 0.8364(5) 0.3650(5) 0.0490(19) Uani 1 1 d . . . . .
H25 H 0.4537 0.7721 0.3416 0.059 Uiso 1 1 d R . . . .
C26 C 0.9045(10) 0.8495(8) 0.4231(7) 0.110(5) Uani 1 1 d . . . . .
H26A H 0.8775 0.7895 0.4424 0.132 Uiso 1 1 d R . . . .
H26B H 0.8809 0.8913 0.4609 0.132 Uiso 1 1 d R . . . .
C27 C 1.0328(10) 0.8857(10) 0.4292(8) 0.126(5) Uani 1 1 d . U . . .
H27A H 1.0592 0.8349 0.4145 0.189 Uiso 1 1 calc GR . . . .
H27B H 1.0659 0.9159 0.4872 0.189 Uiso 1 1 calc GR . . . .
H27C H 1.0585 0.9301 0.3899 0.189 Uiso 1 1 calc GR . . . .
C28 C 0.4252(6) 0.5923(5) -0.1786(4) 0.0385(16) Uani 1 1 d . . . . .
C29 C 0.3137(6) 0.6125(4) -0.1715(4) 0.0336(15) Uani 1 1 d . . . . .
C30 C 0.2229(6) 0.5823(5) -0.2401(4) 0.0432(18) Uani 1 1 d . . . . .
H30 H 0.2291 0.5447 -0.2914 0.052 Uiso 1 1 d R . . . .
C31 C 0.1237(6) 0.6052(5) -0.2344(4) 0.0478(19) Uani 1 1 d . . . . .
H31 H 0.0619 0.5858 -0.2823 0.057 Uiso 1 1 d R . . . .
C32 C 0.1127(6) 0.6579(5) -0.1593(4) 0.0376(16) Uani 1 1 d . . . . .
C33 C 0.2028(6) 0.6867(5) -0.0903(4) 0.0394(17) Uani 1 1 d . . . . .
H33 H 0.1953 0.7227 -0.0384 0.047 Uiso 1 1 d R . . . .
C34 C 0.3025(6) 0.6647(5) -0.0963(4) 0.0392(17) Uani 1 1 d . . . . .
H34 H 0.3643 0.6848 -0.0483 0.047 Uiso 1 1 d R . . . .
C35 C 0.0015(6) 0.6757(5) -0.1560(5) 0.0428(17) Uani 1 1 d . . . . .
C36 C 0.9622(6) 0.6535(5) 0.1544(5) 0.0422(17) Uani 1 1 d . . . . .
C37 C 1.0760(6) 0.6407(5) 0.1430(4) 0.0356(15) Uani 1 1 d . . . . .
C38 C 1.0693(6) 0.5558(5) 0.0999(4) 0.0400(17) Uani 1 1 d . . . . .
H38 H 0.9926 0.5083 0.0789 0.048 Uiso 1 1 d R . . . .
C39 C 1.1711(6) 0.5387(5) 0.0872(4) 0.0389(16) Uani 1 1 d . . . . .
H39 H 1.1665 0.4792 0.0580 0.047 Uiso 1 1 d R . . . .
C40 C 1.2814(6) 0.6088(5) 0.1170(4) 0.0334(15) Uani 1 1 d . . . . .
C41 C 1.2882(6) 0.6947(5) 0.1588(5) 0.0417(17) Uani 1 1 d . . . . .
H41 H 1.3648 0.7427 0.1787 0.050 Uiso 1 1 d R . . . .
C42 C 1.1858(6) 0.7110(5) 0.1733(4) 0.0433(18) Uani 1 1 d . . . . .
H42 H 1.1901 0.7702 0.2031 0.052 Uiso 1 1 d R . . . .
C43 C 1.3925(6) 0.5898(5) 0.1022(4) 0.0350(15) Uani 1 1 d . . . . .
C44 C 0.3741(6) 0.5704(4) 0.4057(4) 0.0336(15) Uani 1 1 d . . . . .
C45 C 0.2633(5) 0.5884(4) 0.4205(4) 0.0319(14) Uani 1 1 d . . . . .
C46 C 0.1798(6) 0.5794(5) 0.3522(4) 0.0423(17) Uani 1 1 d . . . . .
H46 H 0.1935 0.5632 0.2940 0.051 Uiso 1 1 d R . . . .
C47 C 0.0759(6) 0.5929(5) 0.3676(4) 0.0441(18) Uani 1 1 d . . . . .
H47 H 0.0177 0.5870 0.3202 0.053 Uiso 1 1 d R . . . .
C48 C 0.0552(6) 0.6153(5) 0.4513(4) 0.0350(15) Uani 1 1 d . . . . .
C49 C 0.1397(6) 0.6265(6) 0.5199(4) 0.0476(19) Uani 1 1 d . . . . .
H49 H 0.1256 0.6428 0.5780 0.057 Uiso 1 1 d R . . . .
C50 C 0.2430(6) 0.6130(5) 0.5048(4) 0.0460(19) Uani 1 1 d . . . . .
H50 H 0.3020 0.6209 0.5522 0.055 Uiso 1 1 d R . . . .
C51 C -0.0618(6) 0.6229(5) 0.4641(4) 0.0401(16) Uani 1 1 d . . . . .
O2AA O 0.4160(8) 1.3636(6) 0.3330(5) 0.042(2) Uani 0.6 1 d . . P A 1
O0AA O 0.2202(9) 1.2380(7) 0.3071(5) 0.060(2) Uani 0.6 1 d D U P A 1
O3AA O 0.3427(12) 1.3101(10) 0.3002(8) 0.042(3) Uani 0.4 1 d . . P A 2
C16B C 0.114(2) 1.1398(19) 0.2830(19) 0.085(5) Uani 0.4 1 d D U P A 2
H16A H 0.1424 1.0887 0.2718 0.102 Uiso 0.4 1 calc R . P A 2
H16B H 0.1286 1.1741 0.2343 0.102 Uiso 0.4 1 calc R . P A 2
C1AB C -0.016(2) 1.099(2) 0.2866(18) 0.087(3) Uani 0.4 1 d D U P A 2
H1AA H -0.0335 1.0516 0.3233 0.131 Uiso 0.4 1 calc GR . P A 2
H1AB H -0.0564 1.0720 0.2294 0.131 Uiso 0.4 1 calc GR . P A 2
H1AC H -0.0425 1.1476 0.3094 0.131 Uiso 0.4 1 calc GR . P A 2
O1AA O 0.1845(16) 1.2016(15) 0.3595(15) 0.109(5) Uani 0.4 1 d D U P A 2
C2AA C 1.0606(10) 0.9165(11) 0.1164(7) 0.147(5) Uani 1 1 d . U . . .
H2AA H 1.0897 0.8794 0.0775 0.220 Uiso 1 1 calc GR . . . .
H2AB H 1.0766 0.9068 0.1746 0.220 Uiso 1 1 calc GR . . . .
H2AC H 1.0997 0.9816 0.1118 0.220 Uiso 1 1 calc GR . . . .
C1AA C 0.9529(9) 0.8930(8) 0.0974(6) 0.094(2) Uani 1 1 d . U . . .
H1AD H 0.9302 0.9358 0.1359 0.113 Uiso 1 1 calc R . . . .
H1AE H 0.9176 0.8320 0.1154 0.113 Uiso 1 1 calc R . . . .
C16A C 0.1281(16) 1.1672(14) 0.3346(13) 0.080(4) Uani 0.6 1 d D U P A 1
H16C H 0.1215 1.1844 0.3950 0.096 Uiso 0.6 1 calc R . P A 1
H16D H 0.1427 1.1093 0.3283 0.096 Uiso 0.6 1 calc R . P A 1
C0AA C 0.0173(17) 1.1553(14) 0.2796(13) 0.100(5) Uani 0.6 1 d D U P A 1
H0AA H 0.0199 1.2154 0.2676 0.151 Uiso 0.6 1 calc GR . P A 1
H0AB H -0.0501 1.1274 0.3093 0.151 Uiso 0.6 1 calc GR . P A 1
H0AC H 0.0106 1.1154 0.2262 0.151 Uiso 0.6 1 calc GR . P A 1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Pb1 O10 127.30(14) . .
O1 Pb1 O17 95.06(16) . 2_765
O11 Pb1 O1 77.80(15) . .
O11 Pb1 O10 49.50(15) . .
O11 Pb1 O17 78.63(17) . 2_765
O11 Pb1 O2AA 84.5(2) . 2_675
O17 Pb1 O10 77.02(16) 2_765 .
O2AA Pb1 O1 113.1(2) 2_675 .
O2AA Pb1 O10 67.2(2) 2_675 .
O2AA Pb1 O17 143.2(2) 2_675 2_765
O3AA Pb1 O1 90.1(4) 2_675 .
O3AA Pb1 O10 87.6(4) 2_675 .
O3AA Pb1 O11 87.5(3) 2_675 .
O3AA Pb1 O17 163.8(4) 2_675 2_765
O2 Pb2 O7 79.88(18) . .
O2 Pb2 O14 90.3(2) . .
O2 Pb2 O16 78.9(2) . 1_455
O7 Pb2 O14 73.25(16) . .
O16 Pb2 O7 86.66(17) 1_455 .
O16 Pb2 O14 158.66(17) 1_455 .
O6 Pb3 O18 123.09(14) 2_676 .
O8 Pb3 O6 78.80(16) . 2_676
O8 Pb3 O18 77.18(16) . .
O8 Pb3 O19 90.16(16) . .
O19 Pb3 O6 78.81(15) . 2_676
O19 Pb3 O18 50.71(14) . .
O1 P1 O3 106.0(3) . .
O1 P1 C1 110.9(3) . .
O2 P1 O1 115.6(3) . .
O2 P1 O3 111.2(3) . .
O2 P1 C1 109.8(3) . .
O3 P1 C1 102.5(4) . .
O6 P2 C14 111.9(3) . .
O6 P2 O2AA 107.7(4) . .
O6 P2 O0AA 115.5(4) . .
O6 P2 O1AA 95.2(8) . .
O2AA P2 C14 105.1(4) . .
O0AA P2 C14 114.4(5) . .
O0AA P2 O2AA 100.7(5) . .
O3AA P2 O6 129.2(6) . .
O3AA P2 C14 113.4(6) . .
O3AA P2 O1AA 102.0(10) . .
O1AA P2 C14 95.6(10) . .
O7 P3 O9 105.2(3) . .
O7 P3 C19 110.0(3) . .
O8 P3 O7 115.2(3) . .
O8 P3 O9 112.8(3) . .
O8 P3 C19 110.4(3) . .
O9 P3 C19 102.4(3) . .
P1 O1 Pb1 134.8(3) . .
P1 O2 Pb2 145.5(3) . .
C1AA O3 P1 124.2(5) . .
P2 O6 Pb3 136.3(3) . 2_676
P3 O7 Pb2 137.8(3) . .
P3 O8 Pb3 138.2(3) . .
C26 O9 P3 128.1(6) . .
C28 O10 Pb1 85.1(4) . .
C28 O11 Pb1 101.8(4) . .
C35 O13 H13 108.8 . .
C36 O14 Pb2 134.2(5) . .
C36 O15 H15 109.8 . .
C43 O16 Pb2 108.4(5) . 1_655
C43 O17 Pb1 111.3(4) . 2_765
C44 O18 Pb3 86.0(4) . .
C44 O19 Pb3 101.4(4) . .
C51 O21 H21 108.5 . .
P1 C1 H1A 108.7 . .
P1 C1 H1B 108.4 . .
H1A C1 H1B 107.7 . .
C2 C1 P1 115.3(5) . .
C2 C1 H1A 108.4 . .
C2 C1 H1B 108.0 . .
C3 C2 C1 120.1(6) . .
C7 C2 C1 123.1(7) . .
C7 C2 C3 116.7(6) . .
C2 C3 H3 118.4 . .
C4 C3 C2 122.2(7) . .
C4 C3 H3 119.5 . .
C3 C4 H4 119.9 . .
C3 C4 C5 121.5(7) . .
C5 C4 H4 118.7 . .
C4 C5 C8 121.5(6) . .
C6 C5 C4 116.5(6) . .
C6 C5 C8 122.0(6) . .
C5 C6 H6 118.2 . .
C5 C6 C7 122.2(7) . .
C7 C6 H6 119.5 . .
C2 C7 C6 120.9(7) . .
C2 C7 H7 119.0 . .
C6 C7 H7 120.1 . .
C9 C8 C5 121.7(6) . .
C13 C8 C5 120.8(6) . .
C13 C8 C9 117.5(6) . .
C8 C9 H9 119.3 . .
C8 C9 C10 120.9(7) . .
C10 C9 H9 119.7 . .
C9 C10 H10 119.5 . .
C11 C10 C9 121.8(7) . .
C11 C10 H10 118.7 . .
C10 C11 C12 116.9(6) . .
C10 C11 C14 122.8(6) . .
C12 C11 C14 120.3(6) . .
C11 C12 H12 118.9 . .
C13 C12 C11 121.9(6) . .
C13 C12 H12 119.2 . .
C8 C13 C12 120.9(6) . .
C8 C13 H13A 119.2 . .
C12 C13 H13A 119.9 . .
P2 C14 H14A 108.7 . .
P2 C14 H14B 108.4 . .
C11 C14 P2 114.9(5) . .
C11 C14 H14A 108.4 . .
C11 C14 H14B 108.6 . .
H14A C14 H14B 107.7 . .
P3 C19 H19A 108.4 . .
P3 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C20 C19 P3 114.1(5) . .
C20 C19 H19A 108.8 . .
C20 C19 H19B 108.5 . .
C21 C20 C19 122.0(7) . .
C21 C20 C25 118.1(6) . .
C25 C20 C19 119.8(6) . .
C20 C21 H21A 119.3 . .
C22 C21 C20 120.6(7) . .
C22 C21 H21A 120.0 . .
C21 C22 H22 119.0 . .
C21 C22 C23 123.0(7) . .
C23 C22 H22 117.9 . .
C22 C23 C23 122.4(8) . 2_676
C22 C23 C24 115.6(6) . .
C24 C23 C23 121.9(8) . 2_676
C23 C24 H24 118.5 . .
C23 C24 C25 122.6(7) . .
C25 C24 H24 118.9 . .
C20 C25 C24 119.9(7) . .
C20 C25 H25 119.8 . .
C24 C25 H25 120.3 . .
O9 C26 H26A 108.0 . .
O9 C26 H26B 107.8 . .
O9 C26 C27 115.1(11) . .
H26A C26 H26B 108.0 . .
C27 C26 H26A 109.1 . .
C27 C26 H26B 108.7 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O10 C28 C29 120.3(6) . .
O11 C28 O10 122.0(7) . .
O11 C28 C29 117.7(6) . .
C30 C29 C28 120.8(6) . .
C30 C29 C34 119.4(6) . .
C34 C29 C28 119.7(6) . .
C29 C30 H30 119.7 . .
C31 C30 C29 120.3(6) . .
C31 C30 H30 120.0 . .
C30 C31 H31 120.4 . .
C30 C31 C32 120.4(6) . .
C32 C31 H31 119.2 . .
C31 C32 C35 117.4(6) . .
C33 C32 C31 119.2(7) . .
C33 C32 C35 123.3(6) . .
C32 C33 H33 119.4 . .
C34 C33 C32 120.5(6) . .
C34 C33 H33 120.1 . .
C29 C34 H34 119.7 . .
C33 C34 C29 120.2(6) . .
C33 C34 H34 120.1 . .
O12 C35 O13 122.6(7) . .
O12 C35 C32 123.4(7) . .
O13 C35 C32 114.0(6) . .
O14 C36 O15 123.4(7) . .
O14 C36 C37 122.3(7) . .
O15 C36 C37 114.3(6) . .
C38 C37 C36 117.3(6) . .
C38 C37 C42 120.4(6) . .
C42 C37 C36 122.2(6) . .
C37 C38 H38 119.2 . .
C39 C38 C37 120.6(6) . .
C39 C38 H38 120.2 . .
C38 C39 H39 120.7 . .
C38 C39 C40 119.3(6) . .
C40 C39 H39 119.9 . .
C39 C40 C43 119.0(6) . .
C41 C40 C39 120.0(6) . .
C41 C40 C43 120.9(6) . .
C40 C41 H41 119.3 . .
C42 C41 C40 120.6(6) . .
C42 C41 H41 120.1 . .
C37 C42 H42 120.2 . .
C41 C42 C37 119.0(7) . .
C41 C42 H42 120.8 . .
O16 C43 C40 115.7(6) . .
O17 C43 O16 123.7(7) . .
O17 C43 C40 120.5(6) . .
O18 C44 O19 121.6(6) . .
O18 C44 C45 119.6(6) . .
O19 C44 C45 118.7(6) . .
C46 C45 C44 121.0(6) . .
C46 C45 C50 119.4(6) . .
C50 C45 C44 119.6(6) . .
C45 C46 H46 119.9 . .
C45 C46 C47 120.0(6) . .
C47 C46 H46 120.1 . .
C46 C47 H47 120.3 . .
C46 C47 C48 120.3(6) . .
C48 C47 H47 119.4 . .
C47 C48 C51 117.8(6) . .
C49 C48 C47 119.9(6) . .
C49 C48 C51 122.3(6) . .
C48 C49 H49 119.8 . .
C50 C49 C48 119.9(6) . .
C50 C49 H49 120.3 . .
C45 C50 H50 119.4 . .
C49 C50 C45 120.5(6) . .
C49 C50 H50 120.1 . .
O20 C51 O21 123.0(6) . .
O20 C51 C48 123.0(6) . .
O21 C51 C48 114.0(6) . .
P2 O2AA Pb1 114.7(5) . 2_675
C16A O0AA P2 109.9(10) . .
P2 O3AA Pb1 148.5(8) . 2_675
H16A C16B H16B 107.4 . .
C1AB C16B H16A 108.4 . .
C1AB C16B H16B 108.4 . .
O1AA C16B H16A 108.4 . .
O1AA C16B H16B 108.4 . .
O1AA C16B C1AB 116(2) . .
C16B C1AB H1AA 109.5 . .
C16B C1AB H1AB 109.5 . .
C16B C1AB H1AC 109.5 . .
H1AA C1AB H1AB 109.5 . .
H1AA C1AB H1AC 109.5 . .
H1AB C1AB H1AC 109.5 . .
C16B O1AA P2 135.4(19) . .
H2AA C2AA H2AB 109.5 . .
H2AA C2AA H2AC 109.5 . .
H2AB C2AA H2AC 109.5 . .
C1AA C2AA H2AA 109.5 . .
C1AA C2AA H2AB 109.5 . .
C1AA C2AA H2AC 109.5 . .
O3 C1AA H1AD 105.3 . .
O3 C1AA H1AE 105.3 . .
C2AA C1AA O3 127.8(10) . .
C2AA C1AA H1AD 105.3 . .
C2AA C1AA H1AE 105.3 . .
H1AD C1AA H1AE 106.0 . .
O0AA C16A H16C 110.4 . .
O0AA C16A H16D 110.4 . .
O0AA C16A C0AA 106.9(15) . .
H16C C16A H16D 108.6 . .
C0AA C16A H16C 110.4 . .
C0AA C16A H16D 110.4 . .
C16A C0AA H0AA 109.5 . .
C16A C0AA H0AB 109.5 . .
C16A C0AA H0AC 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.511(4) .
Pb1 O10 2.756(5) .
Pb1 O11 2.407(5) .
Pb1 O17 2.718(5) 2_765
Pb1 O2AA 2.464(8) 2_675
Pb1 O3AA 2.228(11) 2_675
Pb2 O2 2.268(5) .
Pb2 O7 2.377(4) .
Pb2 O14 2.717(5) .
Pb2 O16 2.364(5) 1_455
Pb3 O6 2.516(4) 2_676
Pb3 O8 2.312(5) .
Pb3 O18 2.728(5) .
Pb3 O19 2.393(5) .
P1 O1 1.511(5) .
P1 O2 1.486(5) .
P1 O3 1.589(5) .
P1 C1 1.784(7) .
P2 O6 1.495(4) .
P2 C14 1.783(7) .
P2 O2AA 1.644(8) .
P2 O0AA 1.520(9) .
P2 O3AA 1.387(11) .
P2 O1AA 1.669(16) .
P3 O7 1.521(4) .
P3 O8 1.495(5) .
P3 O9 1.584(5) .
P3 C19 1.781(7) .
O3 C1AA 1.369(10) .
O6 Pb3 2.516(4) 2_676
O9 C26 1.334(10) .
O10 C28 1.252(8) .
O11 C28 1.246(8) .
O12 C35 1.214(8) .
O13 H13 0.8500 .
O13 C35 1.317(8) .
O14 C36 1.202(8) .
O15 H15 0.8501 .
O15 C36 1.310(8) .
O16 Pb2 2.364(5) 1_655
O16 C43 1.268(8) .
O17 Pb1 2.718(5) 2_765
O17 C43 1.226(8) .
O18 C44 1.261(7) .
O19 C44 1.275(8) .
O20 C51 1.216(8) .
O21 H21 0.8501 .
O21 C51 1.325(8) .
C1 H1A 0.9601 .
C1 H1B 0.9597 .
C1 C2 1.505(9) .
C2 C3 1.390(10) .
C2 C7 1.385(9) .
C3 H3 0.9600 .
C3 C4 1.377(10) .
C4 H4 0.9599 .
C4 C5 1.387(9) .
C5 C6 1.384(9) .
C5 C8 1.493(9) .
C6 H6 0.9600 .
C6 C7 1.391(10) .
C7 H7 0.9600 .
C8 C9 1.388(9) .
C8 C13 1.386(9) .
C9 H9 0.9598 .
C9 C10 1.397(10) .
C10 H10 0.9600 .
C10 C11 1.374(9) .
C11 C12 1.390(9) .
C11 C14 1.515(8) .
C12 H12 0.9604 .
C12 C13 1.389(9) .
C13 H13A 0.9599 .
C14 H14A 0.9603 .
C14 H14B 0.9602 .
C19 H19A 0.9601 .
C19 H19B 0.9600 .
C19 C20 1.502(9) .
C20 C21 1.380(10) .
C20 C25 1.381(10) .
C21 H21A 0.9600 .
C21 C22 1.379(10) .
C22 H22 0.9604 .
C22 C23 1.379(10) .
C23 C23 1.470(12) 2_676
C23 C24 1.382(9) .
C24 H24 0.9601 .
C24 C25 1.400(9) .
C25 H25 0.9597 .
C26 H26A 0.9597 .
C26 H26B 0.9599 .
C26 C27 1.445(15) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.504(9) .
C29 C30 1.389(9) .
C29 C34 1.394(9) .
C30 H30 0.9598 .
C30 C31 1.379(10) .
C31 H31 0.9602 .
C31 C32 1.394(9) .
C32 C33 1.390(9) .
C32 C35 1.475(10) .
C33 H33 0.9605 .
C33 C34 1.377(9) .
C34 H34 0.9597 .
C36 C37 1.485(9) .
C37 C38 1.378(9) .
C37 C42 1.389(9) .
C38 H38 0.9600 .
C38 C39 1.377(9) .
C39 H39 0.9597 .
C39 C40 1.391(9) .
C40 C41 1.384(9) .
C40 C43 1.508(9) .
C41 H41 0.9598 .
C41 C42 1.383(9) .
C42 H42 0.9604 .
C44 C45 1.496(9) .
C45 C46 1.380(9) .
C45 C50 1.397(9) .
C46 H46 0.9599 .
C46 C47 1.383(9) .
C47 H47 0.9600 .
C47 C48 1.383(9) .
C48 C49 1.382(9) .
C48 C51 1.491(9) .
C49 H49 0.9602 .
C49 C50 1.375(9) .
C50 H50 0.9594 .
O2AA Pb1 2.463(8) 2_675
O0AA C16A 1.390(19) .
O3AA Pb1 2.228(11) 2_675
C16B H16A 0.9700 .
C16B H16B 0.9700 .
C16B C1AB 1.49(2) .
C16B O1AA 1.44(3) .
C1AB H1AA 0.9600 .
C1AB H1AB 0.9600 .
C1AB H1AC 0.9600 .
C2AA H2AA 0.9600 .
C2AA H2AB 0.9600 .
C2AA H2AC 0.9600 .
C2AA C1AA 1.227(14) .
C1AA H1AD 0.9700 .
C1AA H1AE 0.9700 .
C16A H16C 0.9700 .
C16A H16D 0.9700 .
C16A C0AA 1.485(19) .
C0AA H0AA 0.9600 .
C0AA H0AB 0.9600 .
C0AA H0AC 0.9600 .
