#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:44:01 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127476.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_7127476
loop_
_publ_author_name
'Watt, Fabian A.'
'McCabe, Karl N.'
'Schoch, Roland'
'Maron, Laurent'
'Hohloch, Stephan'
_publ_section_title
;
 A transient lanthanum phosphinidene complex.
;
_journal_issue                   98
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15410
_journal_page_last               15413
_journal_paper_doi               10.1039/d0cc06670b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C62 H84 La N2 P4, C18 H36 K N2 O6'
_chemical_formula_sum            'C80 H120 K La N4 O6 P4'
_chemical_formula_weight         1535.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.16(3)
_cell_angle_beta                 97.23(3)
_cell_angle_gamma                104.28(3)
_cell_formula_units_Z            2
_cell_length_a                   14.168(15)
_cell_length_b                   18.79(2)
_cell_length_c                   19.86(2)
_cell_measurement_reflns_used    6842
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.98
_cell_volume                     4842(9)
_computing_cell_refinement       'Bruker Apex3 suite, 2020'
_computing_data_collection       'Bruker Apex3 suite, 2020'
_computing_data_reduction        'Bruker Apex3 suite, 2020'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3354
_diffrn_reflns_av_unetI/netI     0.3263
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53580
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.980
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1439 before and 0.1080 after correction.
The Ratio of minimum to maximum transmission is 0.6029.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.839
_refine_diff_density_min         -2.263
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         16395
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6842
_reflns_number_total             16395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06670b2.cif
_cod_data_source_block           sh_0069n_0m
_cod_depositor_comments
'Adding full bibliography for 7127476--7127479.cif.'
_cod_original_cell_volume        4841(9)
_cod_database_code               7127476
_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.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_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
Uanis(C303) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C26(H26), C59(H59), C29(H29), C56(H56)
3.b Secondary CH2 refined with riding coordinates:
 C302(H30D,H30E), C304(H30F,H30G), C300(H30H,H30I), C303(H30J,H30K), C105(H10A,
 H10B), C100(H10C,H10D), C104(H10E,H10F), C205(H20A,H20B), C200(H20C,H20D),
 C201(H20E,H20F), C101(H10G,H10H), C204(H20G,H20H), C103(H10I,H10J), C305(H30L,
 H30M), C203(H20I,H20J), C102(H10K,H10L), C301(H30N,H30O), C202(H20K,H20L)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C15(H15), C14(H14), C12(H12), C51(H51), C19(H19), C72(H72),
 C82(H82), C42(H42), C84(H84), C45(H45), C49(H49), C44(H44), C74(H74)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C55(H55A,H55B,H55C), C78(H78A,H78B,H78C), C28(H28A,H28B,
 H28C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C53(H53A,H53B,H53C), C86(H86A,
 H86B,H86C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C88(H88A,H88B,H88C),
 C61(H61A,H61B,H61C), C87(H87A,H87B,H87C), C76(H76A,H76B,H76C), C54(H54A,H54B,
 H54C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C58(H58A,H58B,H58C), C60(H60A,
 H60B,H60C), C77(H77A,H77B,H77C), C46(H46A,H46B,H46C), C57(H57A,H57B,H57C)
;
_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
La1 La 0.23206(6) 0.22199(4) 0.16845(4) 0.0312(2) Uani 1 1 d . . . . .
K1 K 0.1892(2) 0.28638(15) 0.66730(14) 0.0397(7) Uani 1 1 d . . . . .
P1 P 0.3477(2) 0.09345(17) 0.16879(16) 0.0311(8) Uani 1 1 d . . . . .
P80 P 0.2836(2) 0.30521(18) 0.32038(17) 0.0364(8) Uani 1 1 d . . . . .
P2 P 0.0960(3) 0.33401(19) 0.14999(19) 0.0394(9) Uani 1 1 d . . . . .
P70 P 0.4082(2) 0.33233(19) 0.26890(17) 0.0360(8) Uani 1 1 d . . . . .
N1 N 0.1332(6) 0.0935(5) 0.1652(5) 0.023(2) Uani 1 1 d . . . . .
O300 O 0.2486(6) 0.2856(5) 0.5383(4) 0.044(2) Uani 1 1 d . . . . .
O201 O -0.0138(7) 0.2479(5) 0.6762(5) 0.056(3) Uani 1 1 d . . . . .
O301 O 0.1799(7) 0.1446(5) 0.5657(4) 0.050(2) Uani 1 1 d . . . . .
O100 O 0.3679(7) 0.3830(6) 0.7605(4) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.2358(7) 0.2702(5) 0.0619(5) 0.032(2) Uani 1 1 d . . . . .
O200 O 0.0819(7) 0.4000(5) 0.6759(5) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.0374(8) 0.0943(6) 0.1778(6) 0.027(3) Uani 1 1 d . . . . .
O101 O 0.2621(8) 0.2492(6) 0.7883(5) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.1473(9) 0.0216(6) 0.1557(6) 0.030(3) Uani 1 1 d . . . . .
C18 C -0.0414(9) 0.0940(6) 0.1233(5) 0.030(3) Uani 1 1 d . . . . .
C48 C 0.2909(9) 0.1694(6) -0.0168(6) 0.032(3) Uani 1 1 d . . . . .
C22 C 0.0125(8) 0.0951(6) 0.2454(6) 0.029(3) Uani 1 1 d . . . . .
C47 C 0.3089(8) 0.2463(6) 0.0270(5) 0.025(3) Uani 1 1 d . . . . .
N100 N 0.2828(9) 0.4356(5) 0.6459(5) 0.047(3) Uani 1 1 d . . . . .
C11 C 0.2438(9) 0.0108(6) 0.1581(6) 0.031(3) Uani 1 1 d . . . . .
C13 C 0.1729(9) -0.1308(7) 0.1342(7) 0.038(3) Uani 1 1 d . . . . .
C21 C -0.0814(8) 0.0918(6) 0.2558(6) 0.029(3) Uani 1 1 d . . . . .
H21 H -0.094471 0.093134 0.301791 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0653(9) -0.0474(7) 0.1417(6) 0.034(3) Uani 1 1 d . . . . .
H15 H -0.000295 -0.042993 0.139069 0.041 Uiso 1 1 calc R . . . .
C14 C 0.0789(9) -0.1200(6) 0.1318(6) 0.033(3) Uani 1 1 d . . . . .
H14 H 0.022561 -0.163334 0.123215 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2525(9) -0.0640(6) 0.1474(6) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.317401 -0.069880 0.149372 0.043 Uiso 1 1 calc R . . . .
N101 N 0.0893(9) 0.1328(6) 0.6888(6) 0.048(3) Uani 1 1 d . . . . .
C81 C 0.1497(9) 0.3696(7) 0.3815(6) 0.038(3) Uani 1 1 d . . . . .
C52 C 0.3986(9) 0.3000(7) 0.0358(6) 0.034(3) Uani 1 1 d . . . . .
C51 C 0.4739(9) 0.2774(7) 0.0018(6) 0.036(3) Uani 1 1 d . . . . .
H51 H 0.535742 0.314957 0.007948 0.044 Uiso 1 1 calc R . . . .
C71 C 0.5887(9) 0.3033(6) 0.2574(6) 0.034(3) Uani 1 1 d . . . . .
C19 C -0.1350(9) 0.0890(6) 0.1371(7) 0.034(3) Uani 1 1 d . . . . .
H19 H -0.185288 0.087263 0.099775 0.041 Uiso 1 1 calc R . . . .
C25 C 0.0925(8) 0.0959(6) 0.3028(6) 0.033(3) Uani 1 1 d . . . . .
H25A H 0.113150 0.049049 0.287769 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.067004 0.097754 0.346675 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.149639 0.141250 0.311454 0.049 Uiso 1 1 calc GR . . . .
C55 C 0.4180(9) 0.3855(6) 0.0756(7) 0.040(3) Uani 1 1 d . . . . .
H55A H 0.372165 0.406356 0.050881 0.060 Uiso 1 1 calc GR . . . .
H55B H 0.486709 0.413744 0.076984 0.060 Uiso 1 1 calc GR . . . .
H55C H 0.407508 0.391256 0.124329 0.060 Uiso 1 1 calc GR . . . .
C72 C 0.6756(9) 0.2862(7) 0.2755(7) 0.040(3) Uani 1 1 d . . . . .
H72 H 0.717534 0.280136 0.242013 0.048 Uiso 1 1 calc R . . . .
C78 C 0.4927(9) 0.3203(8) 0.4332(6) 0.047(4) Uani 1 1 d . . . . .
H78A H 0.489996 0.373697 0.444989 0.071 Uiso 1 1 calc GR . . . .
H78B H 0.524601 0.311487 0.475749 0.071 Uiso 1 1 calc GR . . . .
H78C H 0.425007 0.285073 0.416256 0.071 Uiso 1 1 calc GR . . . .
C80 C 0.2479(10) 0.3896(8) 0.3688(7) 0.044(3) Uani 1 1 d . . . . .
C28 C 0.5109(8) 0.1188(7) 0.1053(6) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.487334 0.157501 0.088910 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.551476 0.098048 0.073250 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.551002 0.142800 0.153684 0.056 Uiso 1 1 calc GR . . . .
C82 C 0.1089(9) 0.4261(7) 0.4178(7) 0.043(3) Uani 1 1 d . . . . .
H82 H 0.042438 0.411369 0.424522 0.051 Uiso 1 1 calc R . . . .
C83 C 0.1650(10) 0.5034(8) 0.4439(7) 0.046(3) Uani 1 1 d . . . . .
C23 C -0.0180(9) 0.0951(7) 0.0505(6) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.028802 0.144997 0.055108 0.062 Uiso 1 1 calc GR . . . .
H23B H -0.079499 0.087180 0.017138 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.011801 0.053840 0.032646 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.0485(9) 0.3719(7) 0.0226(7) 0.039(3) Uani 1 1 d . . . . .
H42 H 0.004137 0.395407 0.045708 0.046 Uiso 1 1 calc R . . . .
C26 C 0.4219(8) 0.0537(6) 0.1051(6) 0.031(3) Uani 1 1 d . . . . .
H26 H 0.448185 0.016018 0.123258 0.037 Uiso 1 1 calc R . . . .
C31 C 0.4790(9) 0.0500(7) 0.2653(7) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.429828 0.000487 0.258580 0.066 Uiso 1 1 calc GR . . . .
H31B H 0.521332 0.067463 0.312903 0.066 Uiso 1 1 calc GR . . . .
H31C H 0.520159 0.043765 0.229235 0.066 Uiso 1 1 calc GR . . . .
C40 C 0.1747(9) 0.3032(6) 0.0289(6) 0.032(3) Uani 1 1 d . . . . .
C70 C 0.5204(9) 0.3111(7) 0.3054(6) 0.036(3) Uani 1 1 d . . . . .
C84 C 0.2623(10) 0.5230(8) 0.4319(8) 0.051(4) Uani 1 1 d . . . . .
H84 H 0.300559 0.575729 0.448409 0.061 Uiso 1 1 calc R . . . .
C75 C 0.5535(9) 0.3057(7) 0.3740(6) 0.036(3) Uani 1 1 d . . . . .
C45 C 0.1796(9) 0.3048(7) -0.0438(6) 0.035(3) Uani 1 1 d . . . . .
H45 H 0.223300 0.282083 -0.068375 0.042 Uiso 1 1 calc R . . . .
C49 C 0.3664(10) 0.1510(7) -0.0494(6) 0.039(3) Uani 1 1 d . . . . .
H49 H 0.353536 0.099984 -0.080094 0.046 Uiso 1 1 calc R . . . .
C302 C 0.2641(11) 0.2181(7) 0.4996(8) 0.058(4) Uani 1 1 d . . . . .
H30D H 0.328662 0.214430 0.521639 0.069 Uiso 1 1 calc R . . . .
H30E H 0.267660 0.219744 0.450502 0.069 Uiso 1 1 calc R . . . .
C53 C 0.1903(9) 0.1148(7) -0.0320(7) 0.046(4) Uani 1 1 d . . . . .
H53A H 0.183689 0.091038 0.006287 0.069 Uiso 1 1 calc GR . . . .
H53B H 0.180093 0.074586 -0.077389 0.069 Uiso 1 1 calc GR . . . .
H53C H 0.140410 0.142429 -0.035013 0.069 Uiso 1 1 calc GR . . . .
C73 C 0.7031(9) 0.2777(7) 0.3423(7) 0.043(3) Uani 1 1 d . . . . .
C86 C 0.0853(9) 0.2860(7) 0.3616(8) 0.048(4) Uani 1 1 d . . . . .
H86A H 0.064910 0.264768 0.309598 0.072 Uiso 1 1 calc GR . . . .
H86B H 0.026180 0.283955 0.382674 0.072 Uiso 1 1 calc GR . . . .
H86C H 0.123616 0.255578 0.379636 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.1897(10) -0.2077(6) 0.1254(7) 0.045(3) Uani 1 1 d . . . . .
H16A H 0.234208 -0.205918 0.168183 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.219879 -0.221068 0.083881 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.125882 -0.246648 0.118406 0.068 Uiso 1 1 calc GR . . . .
C85 C 0.3050(10) 0.4689(8) 0.3969(7) 0.045(3) Uani 1 1 d . . . . .
C50 C 0.4599(10) 0.2024(7) -0.0400(6) 0.041(3) Uani 1 1 d . . . . .
C41 C 0.1070(9) 0.3377(7) 0.0611(7) 0.041(3) Uani 1 1 d . . . . .
C304 C 0.1100(11) 0.0758(8) 0.5637(8) 0.059(4) Uani 1 1 d . . . . .
H30F H 0.126361 0.031109 0.533887 0.070 Uiso 1 1 calc R . . . .
H30G H 0.042781 0.075038 0.541909 0.070 Uiso 1 1 calc R . . . .
C20 C -0.1616(9) 0.0864(7) 0.2014(7) 0.037(3) Uani 1 1 d . . . . .
C24 C -0.2668(9) 0.0743(9) 0.2114(7) 0.057(4) Uani 1 1 d . . . . .
H24A H -0.271141 0.066634 0.257984 0.085 Uiso 1 1 calc GR . . . .
H24B H -0.310207 0.028706 0.173743 0.085 Uiso 1 1 calc GR . . . .
H24C H -0.287865 0.119630 0.208960 0.085 Uiso 1 1 calc GR . . . .
C88 C 0.4099(9) 0.4951(8) 0.3908(8) 0.054(4) Uani 1 1 d . . . . .
H88A H 0.449270 0.469502 0.415163 0.081 Uiso 1 1 calc GR . . . .
H88B H 0.435946 0.551029 0.412917 0.081 Uiso 1 1 calc GR . . . .
H88C H 0.414238 0.482098 0.340425 0.081 Uiso 1 1 calc GR . . . .
C61 C 0.1168(11) 0.4976(8) 0.1984(8) 0.062(4) Uani 1 1 d . . . . .
H61A H 0.120062 0.502549 0.150798 0.092 Uiso 1 1 calc GR . . . .
H61B H 0.154238 0.546554 0.234492 0.092 Uiso 1 1 calc GR . . . .
H61C H 0.047238 0.484225 0.203455 0.092 Uiso 1 1 calc GR . . . .
C87 C 0.1223(11) 0.5639(7) 0.4856(8) 0.062(5) Uani 1 1 d . . . . .
H87A H 0.050755 0.550133 0.466585 0.093 Uiso 1 1 calc GR . . . .
H87B H 0.155271 0.614354 0.481115 0.093 Uiso 1 1 calc GR . . . .
H87C H 0.133423 0.566211 0.535935 0.093 Uiso 1 1 calc GR . . . .
C44 C 0.1203(9) 0.3395(7) -0.0768(7) 0.043(3) Uani 1 1 d . . . . .
H44 H 0.126251 0.340764 -0.123621 0.052 Uiso 1 1 calc R . . . .
C76 C 0.5658(10) 0.3159(7) 0.1860(6) 0.043(3) Uani 1 1 d . . . . .
H76A H 0.620123 0.310511 0.160883 0.065 Uiso 1 1 calc GR . . . .
H76B H 0.558846 0.367803 0.193006 0.065 Uiso 1 1 calc GR . . . .
H76C H 0.503625 0.277628 0.157764 0.065 Uiso 1 1 calc GR . . . .
C54 C 0.5367(10) 0.1766(8) -0.0758(8) 0.055(4) Uani 1 1 d . . . . .
H54A H 0.589203 0.221652 -0.075939 0.083 Uiso 1 1 calc GR . . . .
H54B H 0.506244 0.144625 -0.125036 0.083 Uiso 1 1 calc GR . . . .
H54C H 0.565522 0.146398 -0.050194 0.083 Uiso 1 1 calc GR . . . .
C43 C 0.0528(10) 0.3726(6) -0.0457(7) 0.041(3) Uani 1 1 d . . . . .
C74 C 0.6389(9) 0.2882(7) 0.3905(7) 0.043(3) Uani 1 1 d . . . . .
H74 H 0.656357 0.282820 0.436293 0.052 Uiso 1 1 calc R . . . .
C27 C 0.3579(9) 0.0107(6) 0.0318(7) 0.041(3) Uani 1 1 d . . . . .
H27A H 0.316269 -0.039334 0.032058 0.062 Uiso 1 1 calc GR . . . .
H27B H 0.400529 0.002543 -0.002992 0.062 Uiso 1 1 calc GR . . . .
H27C H 0.315263 0.040863 0.018679 0.062 Uiso 1 1 calc GR . . . .
C59 C 0.1626(10) 0.4331(7) 0.2088(7) 0.044(3) Uani 1 1 d . . . . .
H59 H 0.160767 0.432144 0.258699 0.053 Uiso 1 1 calc R . . . .
C300 C 0.2918(12) 0.4226(9) 0.5703(7) 0.060(4) Uani 1 1 d . . . . .
H30H H 0.227239 0.419323 0.542014 0.072 Uiso 1 1 calc R . . . .
H30I H 0.341888 0.468036 0.566914 0.072 Uiso 1 1 calc R . . . .
C30 C 0.3625(10) 0.1236(7) 0.3145(6) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.329556 0.162369 0.308809 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.405812 0.141711 0.361838 0.069 Uiso 1 1 calc GR . . . .
H30C H 0.312197 0.075116 0.309408 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.4248(9) 0.1102(7) 0.2574(7) 0.038(3) Uani 1 1 d . . . . .
H29 H 0.478025 0.160014 0.267430 0.046 Uiso 1 1 calc R . . . .
C58 C -0.1086(9) 0.2626(7) 0.0935(9) 0.056(4) Uani 1 1 d . . . . .
H58A H -0.100894 0.269172 0.047000 0.084 Uiso 1 1 calc GR . . . .
H58B H -0.176951 0.259854 0.099442 0.084 Uiso 1 1 calc GR . . . .
H58C H -0.094578 0.214798 0.096389 0.084 Uiso 1 1 calc GR . . . .
C303 C 0.1871(11) 0.1512(9) 0.4964(8) 0.060(4) Uani 1 1 d . U . . .
H30J H 0.122770 0.153848 0.472824 0.072 Uiso 1 1 calc R . . . .
H30K H 0.200712 0.104730 0.467385 0.072 Uiso 1 1 calc R . . . .
C105 C 0.1275(13) 0.1345(9) 0.7617(8) 0.064(4) Uani 1 1 d . . . . .
H10A H 0.111493 0.081041 0.764114 0.077 Uiso 1 1 calc R . . . .
H10B H 0.092777 0.162846 0.794625 0.077 Uiso 1 1 calc R . . . .
C100 C 0.3857(11) 0.4693(8) 0.6918(7) 0.063(5) Uani 1 1 d . . . . .
H10C H 0.431128 0.444545 0.666996 0.076 Uiso 1 1 calc R . . . .
H10D H 0.408486 0.524890 0.696520 0.076 Uiso 1 1 calc R . . . .
C104 C 0.2374(13) 0.1716(9) 0.7866(8) 0.067(5) Uani 1 1 d . . . . .
H10E H 0.258503 0.168204 0.834881 0.080 Uiso 1 1 calc R . . . .
H10F H 0.272982 0.143773 0.754105 0.080 Uiso 1 1 calc R . . . .
C205 C -0.0188(12) 0.1202(9) 0.6791(10) 0.071(5) Uani 1 1 d . . . . .
H20A H -0.048511 0.099421 0.627470 0.085 Uiso 1 1 calc R . . . .
H20B H -0.047345 0.080974 0.701714 0.085 Uiso 1 1 calc R . . . .
C60 C 0.2707(10) 0.4543(7) 0.2041(7) 0.049(4) Uani 1 1 d . . . . .
H60A H 0.301253 0.417151 0.217351 0.074 Uiso 1 1 calc GR . . . .
H60B H 0.304921 0.506110 0.236687 0.074 Uiso 1 1 calc GR . . . .
H60C H 0.276287 0.453417 0.155210 0.074 Uiso 1 1 calc GR . . . .
C200 C 0.2265(12) 0.4911(8) 0.6664(9) 0.067(5) Uani 1 1 d . . . . .
H20C H 0.244940 0.514693 0.718818 0.081 Uiso 1 1 calc R . . . .
H20D H 0.247420 0.532824 0.644784 0.081 Uiso 1 1 calc R . . . .
C56 C -0.0364(10) 0.3307(8) 0.1523(8) 0.050(4) Uani 1 1 d . . . . .
H56 H -0.046442 0.379050 0.144538 0.059 Uiso 1 1 calc R . . . .
C77 C 0.7973(11) 0.2570(9) 0.3589(7) 0.065(5) Uani 1 1 d . . . . .
H77A H 0.806312 0.221462 0.315964 0.097 Uiso 1 1 calc GR . . . .
H77B H 0.793182 0.232230 0.396563 0.097 Uiso 1 1 calc GR . . . .
H77C H 0.853895 0.303867 0.374926 0.097 Uiso 1 1 calc GR . . . .
C46 C -0.0111(10) 0.4093(7) -0.0835(7) 0.051(4) Uani 1 1 d . . . . .
H46A H -0.052280 0.429964 -0.051972 0.077 Uiso 1 1 calc GR . . . .
H46B H -0.053993 0.370629 -0.126770 0.077 Uiso 1 1 calc GR . . . .
H46C H 0.031523 0.451289 -0.096367 0.077 Uiso 1 1 calc GR . . . .
C201 C 0.1197(12) 0.4600(9) 0.6463(9) 0.065(5) Uani 1 1 d . . . . .
H20E H 0.089299 0.502017 0.662408 0.079 Uiso 1 1 calc R . . . .
H20F H 0.100059 0.439714 0.593705 0.079 Uiso 1 1 calc R . . . .
C101 C 0.3945(12) 0.4604(8) 0.7643(8) 0.063(4) Uani 1 1 d . . . . .
H10G H 0.463843 0.485746 0.791061 0.076 Uiso 1 1 calc R . . . .
H10H H 0.350691 0.486028 0.790293 0.076 Uiso 1 1 calc R . . . .
C204 C -0.0460(13) 0.1900(9) 0.7092(9) 0.071(5) Uani 1 1 d . . . . .
H20G H -0.119161 0.176804 0.703822 0.085 Uiso 1 1 calc R . . . .
H20H H -0.016272 0.210816 0.760762 0.085 Uiso 1 1 calc R . . . .
C103 C 0.3629(12) 0.2896(9) 0.8227(8) 0.066(5) Uani 1 1 d . . . . .
H10I H 0.407899 0.268078 0.794705 0.079 Uiso 1 1 calc R . . . .
H10J H 0.375835 0.283112 0.870606 0.079 Uiso 1 1 calc R . . . .
C305 C 0.1106(13) 0.0698(9) 0.6368(8) 0.073(5) Uani 1 1 d . . . . .
H30L H 0.061015 0.020806 0.633336 0.087 Uiso 1 1 calc R . . . .
H30M H 0.176740 0.066307 0.655919 0.087 Uiso 1 1 calc R . . . .
C203 C -0.0520(12) 0.3087(9) 0.6951(9) 0.064(4) Uani 1 1 d . . . . .
H20I H -0.030092 0.334132 0.747141 0.077 Uiso 1 1 calc R . . . .
H20J H -0.125523 0.289102 0.684280 0.077 Uiso 1 1 calc R . . . .
C57 C -0.0592(12) 0.3283(10) 0.2235(9) 0.076(5) Uani 1 1 d . . . . .
H57A H -0.056497 0.278930 0.230277 0.113 Uiso 1 1 calc GR . . . .
H57B H -0.125859 0.333735 0.225642 0.113 Uiso 1 1 calc GR . . . .
H57C H -0.010083 0.370560 0.261220 0.113 Uiso 1 1 calc GR . . . .
C102 C 0.3828(13) 0.3719(10) 0.8295(8) 0.075(5) Uani 1 1 d . . . . .
H10K H 0.337890 0.393375 0.857731 0.090 Uiso 1 1 calc R . . . .
H10L H 0.452198 0.399720 0.855138 0.090 Uiso 1 1 calc R . . . .
C301 C 0.3200(11) 0.3533(8) 0.5378(8) 0.058(4) Uani 1 1 d . . . . .
H30N H 0.325893 0.350484 0.488102 0.070 Uiso 1 1 calc R . . . .
H30O H 0.385707 0.356644 0.564453 0.070 Uiso 1 1 calc R . . . .
C202 C -0.0201(11) 0.3671(9) 0.6569(9) 0.067(5) Uani 1 1 d . . . . .
H20K H -0.039866 0.341802 0.604784 0.080 Uiso 1 1 calc R . . . .
H20L H -0.053694 0.407735 0.669394 0.080 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 La1 P2 172.48(8) . . ?
P80 La1 P1 99.01(10) . . ?
P80 La1 P2 87.59(10) . . ?
P80 La1 P70 43.62(10) . . ?
P70 La1 P1 86.45(12) . . ?
P70 La1 P2 100.87(12) . . ?
N1 La1 P1 62.6(2) . . ?
N1 La1 P80 102.5(2) . . ?
N1 La1 P2 112.6(2) . . ?
N1 La1 P70 131.6(2) . . ?
N1 La1 N2 124.3(3) . . ?
N2 La1 P1 114.3(2) . . ?
N2 La1 P80 130.8(2) . . ?
N2 La1 P2 62.8(2) . . ?
N2 La1 P70 101.5(2) . . ?
O300 K1 O201 121.7(3) . . ?
O300 K1 O301 59.7(3) . . ?
O300 K1 O100 98.5(3) . . ?
O300 K1 O200 99.1(3) . . ?
O300 K1 O101 134.4(3) . . ?
O300 K1 N100 61.5(3) . . ?
O300 K1 N101 118.7(3) . . ?
O201 K1 O301 96.8(3) . . ?
O201 K1 O200 59.7(3) . . ?
O201 K1 N100 119.3(3) . . ?
O201 K1 N101 59.8(3) . . ?
O301 K1 O200 135.6(3) . . ?
O301 K1 N100 120.8(3) . . ?
O301 K1 N101 59.5(3) . . ?
O100 K1 O201 135.2(3) . . ?
O100 K1 O301 122.0(3) . . ?
O100 K1 O200 98.0(3) . . ?
O100 K1 O101 60.0(3) . . ?
O100 K1 N100 61.4(3) . . ?
O100 K1 N101 119.3(3) . . ?
O200 K1 N100 60.2(3) . . ?
O200 K1 N101 118.9(3) . . ?
O101 K1 O201 97.3(3) . . ?
O101 K1 O301 96.1(3) . . ?
O101 K1 O200 122.1(3) . . ?
O101 K1 N100 120.9(3) . . ?
O101 K1 N101 59.7(3) . . ?
N100 K1 N101 179.1(3) . . ?
C11 P1 La1 99.9(4) . . ?
C11 P1 C26 102.9(5) . . ?
C11 P1 C29 104.8(6) . . ?
C26 P1 La1 130.3(4) . . ?
C29 P1 La1 112.6(4) . . ?
C29 P1 C26 103.4(5) . . ?
P70 P80 La1 68.36(13) . . ?
C80 P80 La1 128.8(4) . . ?
C80 P80 P70 114.8(5) . . ?
C41 P2 La1 99.9(4) . . ?
C41 P2 C59 104.6(6) . . ?
C41 P2 C56 103.5(6) . . ?
C59 P2 La1 108.8(4) . . ?
C59 P2 C56 101.5(6) . . ?
C56 P2 La1 135.3(5) . . ?
P80 P70 La1 68.01(14) . . ?
C70 P70 La1 126.6(4) . . ?
C70 P70 P80 114.8(4) . . ?
C17 N1 La1 110.9(6) . . ?
C10 N1 La1 136.8(7) . . ?
C10 N1 C17 112.3(9) . . ?
C302 O300 K1 116.6(8) . . ?
C302 O300 C301 113.6(10) . . ?
C301 O300 K1 116.6(7) . . ?
C204 O201 K1 116.3(9) . . ?
C203 O201 K1 115.7(9) . . ?
C203 O201 C204 114.0(12) . . ?
C304 O301 K1 119.9(8) . . ?
C304 O301 C303 112.8(10) . . ?
C303 O301 K1 113.3(8) . . ?
C101 O100 K1 117.5(8) . . ?
C101 O100 C102 112.4(10) . . ?
C102 O100 K1 114.7(9) . . ?
C47 N2 La1 107.8(7) . . ?
C40 N2 La1 133.0(8) . . ?
C40 N2 C47 118.4(10) . . ?
C201 O200 K1 115.7(8) . . ?
C202 O200 K1 112.7(8) . . ?
C202 O200 C201 114.9(12) . . ?
N1 C17 C18 122.4(10) . . ?
N1 C17 C22 121.6(10) . . ?
C22 C17 C18 116.0(10) . . ?
C104 O101 K1 118.8(8) . . ?
C104 O101 C103 112.0(12) . . ?
C103 O101 K1 116.1(9) . . ?
N1 C10 C11 121.9(10) . . ?
N1 C10 C15 122.2(10) . . ?
C11 C10 C15 116.0(10) . . ?
C17 C18 C23 118.2(11) . . ?
C19 C18 C17 119.6(11) . . ?
C19 C18 C23 122.1(10) . . ?
C47 C48 C53 119.2(10) . . ?
C49 C48 C47 118.0(11) . . ?
C49 C48 C53 122.5(11) . . ?
C17 C22 C25 117.2(10) . . ?
C21 C22 C17 120.9(11) . . ?
C21 C22 C25 121.8(11) . . ?
N2 C47 C48 121.7(10) . . ?
C52 C47 N2 118.2(10) . . ?
C52 C47 C48 120.1(10) . . ?
C300 N100 K1 109.2(8) . . ?
C300 N100 C100 108.3(11) . . ?
C100 N100 K1 108.7(8) . . ?
C200 N100 K1 111.7(8) . . ?
C200 N100 C300 110.8(12) . . ?
C200 N100 C100 108.0(10) . . ?
C10 C11 P1 118.0(8) . . ?
C12 C11 P1 123.1(9) . . ?
C12 C11 C10 118.8(11) . . ?
C14 C13 C12 115.8(11) . . ?
C14 C13 C16 122.8(11) . . ?
C12 C13 C16 121.4(11) . . ?
C22 C21 C20 123.8(11) . . ?
C14 C15 C10 122.5(11) . . ?
C15 C14 C13 121.8(11) . . ?
C13 C12 C11 125.2(12) . . ?
C105 N101 K1 109.2(8) . . ?
C105 N101 C205 108.6(12) . . ?
C105 N101 C305 110.0(12) . . ?
C205 N101 K1 109.9(8) . . ?
C205 N101 C305 109.6(12) . . ?
C305 N101 K1 109.5(9) . . ?
C80 C81 C86 122.3(10) . . ?
C82 C81 C80 121.3(11) . . ?
C82 C81 C86 116.3(11) . . ?
C47 C52 C51 119.4(11) . . ?
C47 C52 C55 122.3(10) . . ?
C51 C52 C55 118.1(11) . . ?
C50 C51 C52 122.1(12) . . ?
C72 C71 C70 122.0(12) . . ?
C72 C71 C76 118.5(11) . . ?
C70 C71 C76 119.5(11) . . ?
C18 C19 C20 125.1(12) . . ?
C71 C72 C73 121.1(12) . . ?
C81 C80 P80 112.9(10) . . ?
C81 C80 C85 117.3(11) . . ?
C85 C80 P80 129.7(10) . . ?
C83 C82 C81 120.7(12) . . ?
C82 C83 C84 118.0(12) . . ?
C82 C83 C87 120.6(12) . . ?
C84 C83 C87 121.4(12) . . ?
C43 C42 C41 123.5(12) . . ?
C28 C26 P1 109.0(7) . . ?
C27 C26 P1 111.4(8) . . ?
C27 C26 C28 113.4(10) . . ?
N2 C40 C45 119.5(10) . . ?
N2 C40 C41 124.3(12) . . ?
C41 C40 C45 116.2(11) . . ?
C71 C70 P70 114.2(9) . . ?
C75 C70 P70 130.7(9) . . ?
C75 C70 C71 115.0(11) . . ?
C85 C84 C83 122.9(13) . . ?
C70 C75 C78 120.7(11) . . ?
C74 C75 C78 117.5(11) . . ?
C74 C75 C70 121.8(11) . . ?
C44 C45 C40 119.9(11) . . ?
C48 C49 C50 124.1(11) . . ?
O300 C302 C303 112.4(12) . . ?
C72 C73 C74 117.3(12) . . ?
C72 C73 C77 119.2(12) . . ?
C74 C73 C77 123.6(13) . . ?
C80 C85 C88 121.7(11) . . ?
C84 C85 C80 119.8(12) . . ?
C84 C85 C88 118.5(12) . . ?
C51 C50 C49 116.2(12) . . ?
C51 C50 C54 123.7(13) . . ?
C49 C50 C54 120.1(11) . . ?
C42 C41 P2 122.6(9) . . ?
C40 C41 P2 117.5(9) . . ?
C40 C41 C42 119.9(12) . . ?
O301 C304 C305 110.3(12) . . ?
C21 C20 C24 123.1(12) . . ?
C19 C20 C21 114.3(11) . . ?
C19 C20 C24 122.5(12) . . ?
C45 C44 C43 124.0(13) . . ?
C42 C43 C44 116.4(12) . . ?
C42 C43 C46 121.0(12) . . ?
C44 C43 C46 122.6(13) . . ?
C75 C74 C73 122.6(13) . . ?
C61 C59 P2 116.2(9) . . ?
C60 C59 P2 110.8(8) . . ?
C60 C59 C61 110.1(12) . . ?
C301 C300 N100 115.5(12) . . ?
C31 C29 P1 117.3(8) . . ?
C30 C29 P1 109.4(8) . . ?
C30 C29 C31 111.0(11) . . ?
O301 C303 C302 111.8(12) . . ?
N101 C105 C104 113.9(12) . . ?
C101 C100 N100 115.2(12) . . ?
O101 C104 C105 110.4(13) . . ?
C204 C205 N101 113.2(14) . . ?
C201 C200 N100 115.7(12) . . ?
C58 C56 P2 112.0(9) . . ?
C57 C56 P2 111.1(11) . . ?
C57 C56 C58 109.9(13) . . ?
O200 C201 C200 112.7(13) . . ?
O100 C101 C100 110.7(11) . . ?
O201 C204 C205 112.9(13) . . ?
O101 C103 C102 110.2(13) . . ?
N101 C305 C304 116.8(14) . . ?
O201 C203 C202 112.6(13) . . ?
O100 C102 C103 110.6(12) . . ?
O300 C301 C300 111.2(12) . . ?
O200 C202 C203 110.1(14) . . ?
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
La1 P1 3.237(4) . ?
La1 P80 2.914(4) . ?
La1 P2 3.241(4) . ?
La1 P70 2.921(4) . ?
La1 N1 2.454(9) . ?
La1 N2 2.511(10) . ?
K1 O300 2.793(9) . ?
K1 O201 2.827(11) . ?
K1 O301 2.852(9) . ?
K1 O100 2.815(9) . ?
K1 O200 2.893(9) . ?
K1 O101 2.818(10) . ?
K1 N100 2.956(11) . ?
K1 N101 3.049(11) . ?
P1 C11 1.801(13) . ?
P1 C26 1.868(11) . ?
P1 C29 1.856(13) . ?
P80 P70 2.168(5) . ?
P80 C80 1.849(12) . ?
P2 C41 1.809(15) . ?
P2 C59 1.855(13) . ?
P2 C56 1.868(13) . ?
P70 C70 1.840(13) . ?
N1 C17 1.413(13) . ?
N1 C10 1.384(13) . ?
O300 C302 1.386(14) . ?
O300 C301 1.420(16) . ?
O201 C204 1.422(17) . ?
O201 C203 1.368(16) . ?
O301 C304 1.408(16) . ?
O301 C303 1.427(18) . ?
O100 C101 1.390(16) . ?
O100 C102 1.437(18) . ?
N2 C47 1.414(13) . ?
N2 C40 1.377(14) . ?
O200 C201 1.427(17) . ?
O200 C202 1.383(16) . ?
C17 C18 1.453(15) . ?
C17 C22 1.428(15) . ?
O101 C104 1.405(17) . ?
O101 C103 1.424(17) . ?
C10 C11 1.426(15) . ?
C10 C15 1.448(16) . ?
C18 C19 1.373(15) . ?
C18 C23 1.526(17) . ?
C48 C47 1.420(15) . ?
C48 C49 1.388(16) . ?
C48 C53 1.478(16) . ?
C22 C21 1.361(14) . ?
C22 C25 1.497(16) . ?
C47 C52 1.373(16) . ?
N100 C300 1.483(16) . ?
N100 C100 1.505(18) . ?
N100 C200 1.469(17) . ?
C11 C12 1.406(15) . ?
C13 C14 1.393(16) . ?
C13 C12 1.403(16) . ?
C13 C16 1.491(15) . ?
C21 C20 1.430(16) . ?
C15 C14 1.390(15) . ?
N101 C105 1.469(18) . ?
N101 C205 1.470(17) . ?
N101 C305 1.475(17) . ?
C81 C80 1.422(17) . ?
C81 C82 1.411(16) . ?
C81 C86 1.527(16) . ?
C52 C51 1.425(16) . ?
C52 C55 1.531(15) . ?
C51 C50 1.387(16) . ?
C71 C72 1.375(16) . ?
C71 C70 1.447(16) . ?
C71 C76 1.507(17) . ?
C19 C20 1.385(18) . ?
C72 C73 1.396(18) . ?
C78 C75 1.549(16) . ?
C80 C85 1.429(18) . ?
C28 C26 1.524(15) . ?
C82 C83 1.395(17) . ?
C83 C84 1.403(18) . ?
C83 C87 1.523(17) . ?
C42 C41 1.430(17) . ?
C42 C43 1.369(18) . ?
C26 C27 1.513(15) . ?
C31 C29 1.545(16) . ?
C40 C45 1.462(17) . ?
C40 C41 1.413(16) . ?
C70 C75 1.423(17) . ?
C84 C85 1.387(17) . ?
C75 C74 1.353(16) . ?
C45 C44 1.383(16) . ?
C49 C50 1.391(18) . ?
C302 C303 1.428(19) . ?
C73 C74 1.411(18) . ?
C73 C77 1.500(17) . ?
C85 C88 1.477(17) . ?
C50 C54 1.484(17) . ?
C304 C305 1.49(2) . ?
C20 C24 1.497(16) . ?
C61 C59 1.554(17) . ?
C44 C43 1.387(17) . ?
C43 C46 1.506(17) . ?
C59 C60 1.505(17) . ?
C300 C301 1.467(18) . ?
C30 C29 1.529(16) . ?
C58 C56 1.524(18) . ?
C105 C104 1.50(2) . ?
C100 C101 1.49(2) . ?
C205 C204 1.46(2) . ?
C200 C201 1.442(19) . ?
C56 C57 1.50(2) . ?
C103 C102 1.47(2) . ?
C203 C202 1.50(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 -0.645 -0.145 1218.1 253.6 ?
