#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127477.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_7127477
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         'C65 H96 K La N2 O7 P2'
_chemical_formula_sum            'C65 H96 K La N2 O7 P2'
_chemical_formula_weight         1257.38
_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             2020-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-01 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                116.117(2)
_cell_angle_beta                 98.326(2)
_cell_angle_gamma                99.911(2)
_cell_formula_units_Z            4
_cell_length_a                   13.3178(9)
_cell_length_b                   25.2864(17)
_cell_length_c                   25.5213(17)
_cell_measurement_reflns_used    24047
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      2.036
_cell_measurement_theta_min      27.096
_cell_volume                     7361.7(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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0938
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            672658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_min         2.036
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1284 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8833.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.627
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1441
_refine_ls_number_reflns         32352
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0518
_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+27.7958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24047
_reflns_number_total             32352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06670b2.cif
_cod_data_source_block           fw_0124n_0m
_cod_depositor_comments
;
Adding full bibliography for 7127476--7127479.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C130 H192 K2 La2 N4 O14 P4'
_cod_original_formula_weight         2514.76
_cod_original_formula_moiety         '2(C65 H96 K La N2 O7 P2)'
_cod_original_formula_units_Z            2
_cod_database_code               7127477
_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.
;
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.834
_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(C56A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58A) \\sim Ueq,
Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C61A) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C29(H29), C56(H56), C59(H59), C26(H26), C29A(H29A), C26A(H26A), C56A(H56A),
 C59A(H59A)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C111(H11A,H11B), C110(H11C,H11D), C104(H10A,H10B), C103(H10C,
 H10D), C101(H10E,H10F), C25A(H25C,H25D), C105(H10G,H10H), C102(H10I,H10J),
 C100(H10K,H10L), C108(H10M,H10N), C109(H10O,H10P), C106(H10Q,H10R), C107(H10S,
 H10T), C206(H20A,H20B), C209(H20C,H20D), C201(H20E,H20F), C210(H21B,H21C),
 C205(H20G,H20H), C204(H20I,H20J), C200(H20K,H20L), C208(H20M,H20N), C207(H20O,
 H20P), C202(H20Q,H20R), C203(H20S,H20T), C211(H21D,H21E)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C15(H15), C19A(H19A), C14(H14), C42(H42), C12(H12), C72A(H72A),
 C44A(H44A), C19(H19), C45A(H45A), C21A(H21A), C42A(H42A), C51A(H51A), C45(H45),
  C12A(H12A), C15A(H15A), C44(H44), C14A(H14A), C49(H49), C74A(H74A), C51(H51),
 C49A(H49A), C74(H74), C72(H72)
3.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C23(H23A,H23B,H23C), C60(H60A,H60B,H60C), C53(H53A,H53B,
 H53C), C61(H61A,H61B,H61C), C77A(H77D,H77E,H77F), C23A(H23D,H23E,H23F),
 C27(H27A,H27B,H27C), C76A(H76D,H76E,H76F), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C55A(H55D,H55E,H55F), C76(H76A,H76B,H76C), C28(H28A,H28B,H28C),
 C57(H57A,H57B,H57C), C16(H16A,H16B,H16C), C46A(H46D,H46E,H46F), C27A(H27D,H27E,
 H27F), C46(H46A,H46B,H46C), C55(H55A,H55B,H55C), C24(H24A,H24B,H24C),
 C53A(H53D,H53E,H53F), C78(H78A,H78B,H78C), C24A(H24D,H24E,H24F), C31A(H31D,
 H31E,H31F), C78A(H78D,H78E,H78F), C30A(H30D,H30E,H30F), C54(H54A,H54B,H54C),
 C16A(H16D,H16E,H16F), C54A(H54D,H54E,H54F), C28A(H28D,H28E,H28F), C77(H77A,
 H77B,H77C), C61A(H61D,H61E,H61F), C57A(H57D,H57E,H57F), C60A(H60D,H60E,H60F),
 C58A(H58D,H58E,H58F)
;
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 0.79968(2) 0.91814(2) 0.67236(2) 0.02489(6) Uani 1 1 d . . . . .
La1A La -0.06898(2) 0.47588(2) 0.24366(2) 0.02854(6) Uani 1 1 d . . . . .
K1 K 0.44717(7) 0.75839(4) 0.46974(4) 0.03136(19) Uani 1 1 d . . . . .
K1A K 0.12410(8) 0.32384(5) 0.07029(4) 0.0377(2) Uani 1 1 d . . . . .
P2 P 0.91178(8) 0.81149(5) 0.62618(5) 0.0271(2) Uani 1 1 d . . . . .
P1 P 0.70587(8) 1.03363(5) 0.73949(5) 0.0273(2) Uani 1 1 d . . . . .
P1A P 0.05251(8) 0.60989(5) 0.27085(5) 0.0309(2) Uani 1 1 d . . . . .
P2A P -0.20083(12) 0.36202(6) 0.25113(8) 0.0518(4) Uani 1 1 d . . . . .
O70 O 0.7757(2) 0.89991(14) 0.75029(14) 0.0335(7) Uani 1 1 d . . . . .
O100 O 0.4175(2) 0.77289(13) 0.36302(14) 0.0350(7) Uani 1 1 d . . . . .
O105 O 0.3541(2) 0.84594(14) 0.46464(15) 0.0375(7) Uani 1 1 d . . . . .
O102 O 0.4631(2) 0.63686(14) 0.44285(14) 0.0359(7) Uani 1 1 d . . . . .
O70A O 0.0440(3) 0.49804(15) 0.32964(13) 0.0387(7) Uani 1 1 d . . . . .
O104 O 0.2996(2) 0.79775(15) 0.53857(14) 0.0401(7) Uani 1 1 d . . . . .
O101 O 0.5148(2) 0.68378(14) 0.36915(14) 0.0356(7) Uani 1 1 d . . . . .
O103 O 0.3826(2) 0.70258(15) 0.53899(15) 0.0398(7) Uani 1 1 d . . . . .
N1 N 0.7055(3) 0.95827(15) 0.61510(15) 0.0270(7) Uani 1 1 d . . . . .
O203 O 0.0424(3) 0.28814(17) -0.05133(15) 0.0502(9) Uani 1 1 d . . . . .
O204 O 0.1592(3) 0.40558(17) 0.02749(17) 0.0513(9) Uani 1 1 d . . . . .
N2 N 0.9921(3) 0.94677(15) 0.67929(17) 0.0303(7) Uani 1 1 d . . . . .
O205 O 0.3100(3) 0.41990(18) 0.12460(16) 0.0542(9) Uani 1 1 d . . . . .
N1A N -0.0389(3) 0.49409(16) 0.16027(15) 0.0290(7) Uani 1 1 d . . . . .
O201 O 0.1265(4) 0.22370(19) 0.09600(18) 0.0618(11) Uani 1 1 d . . . . .
O202 O -0.0034(3) 0.20171(17) -0.01058(18) 0.0561(10) Uani 1 1 d . . . . .
O200 O 0.2587(3) 0.3394(2) 0.17203(16) 0.0584(10) Uani 1 1 d . . . . .
N2A N -0.2472(3) 0.47714(17) 0.2622(2) 0.0397(9) Uani 1 1 d . . . . .
C40 C 1.0690(3) 0.91987(19) 0.69047(19) 0.0292(8) Uani 1 1 d . . . . .
C11A C 0.0957(3) 0.5884(2) 0.20166(19) 0.0302(9) Uani 1 1 d . . . . .
C17 C 0.7165(3) 0.91597(18) 0.55815(18) 0.0274(8) Uani 1 1 d . . . . .
C29 C 0.6349(3) 1.0442(2) 0.7995(2) 0.0351(9) Uani 1 1 d . . . . .
H29 H 0.594875 1.075242 0.803582 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7085(3) 0.8114(2) 0.4890(2) 0.0366(10) Uani 1 1 d . . . . .
H21 H 0.689344 0.769073 0.477314 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6855(3) 0.85253(19) 0.54187(19) 0.0305(9) Uani 1 1 d . . . . .
C56 C 0.9345(3) 0.7730(2) 0.5492(2) 0.0352(10) Uani 1 1 d . . . . .
H56 H 0.863707 0.750949 0.520271 0.042 Uiso 1 1 calc R . . . .
C59 C 0.8780(3) 0.74756(19) 0.6433(2) 0.0336(9) Uani 1 1 d . . . . .
H59 H 0.934969 0.725929 0.637497 0.040 Uiso 1 1 calc R . . . .
C18A C -0.1796(3) 0.4238(2) 0.06785(19) 0.0334(9) Uani 1 1 d . . . . .
C71A C 0.0793(3) 0.52319(19) 0.43302(19) 0.0311(9) Uani 1 1 d . . . . .
C70 C 0.7374(4) 0.8847(2) 0.7888(2) 0.0360(10) Uani 1 1 d . . . . .
C15 C 0.5498(3) 0.97594(18) 0.56714(19) 0.0304(9) Uani 1 1 d . . . . .
H15 H 0.558779 0.952561 0.527948 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4464(3) 1.03500(19) 0.6291(2) 0.0327(9) Uani 1 1 d . . . . .
C19A C -0.2373(4) 0.3640(2) 0.0265(2) 0.0383(10) Uani 1 1 d . . . . .
H19A H -0.294797 0.357251 -0.004512 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6057(3) 1.02021(17) 0.67519(18) 0.0269(8) Uani 1 1 d . . . . .
C17A C -0.0934(3) 0.43431(19) 0.11277(18) 0.0295(9) Uani 1 1 d . . . . .
C47 C 1.0289(3) 1.01036(19) 0.6983(2) 0.0317(9) Uani 1 1 d . . . . .
C14 C 0.4659(3) 1.0018(2) 0.5735(2) 0.0336(9) Uani 1 1 d . . . . .
H14 H 0.419999 0.996603 0.538489 0.040 Uiso 1 1 calc R . . . .
C58 C 0.9857(4) 0.8209(2) 0.5336(2) 0.0407(11) Uani 1 1 d . . . . .
H58A H 0.942751 0.849766 0.538417 0.061 Uiso 1 1 calc GR . . . .
H58B H 0.991235 0.800911 0.491814 0.061 Uiso 1 1 calc GR . . . .
H58C H 1.056198 0.842943 0.560603 0.061 Uiso 1 1 calc GR . . . .
C41 C 1.0441(3) 0.85636(17) 0.67376(18) 0.0257(8) Uani 1 1 d . . . . .
C10 C 0.6223(3) 0.98362(17) 0.61773(19) 0.0265(8) Uani 1 1 d . . . . .
C42 C 1.1199(3) 0.8322(2) 0.69147(19) 0.0305(9) Uani 1 1 d . . . . .
H42 H 1.100765 0.790170 0.681115 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5181(3) 1.04382(19) 0.6794(2) 0.0317(9) Uani 1 1 d . . . . .
H12 H 0.507086 1.066781 0.718204 0.038 Uiso 1 1 calc R . . . .
C18 C 0.7665(3) 0.93539(19) 0.52236(19) 0.0322(9) Uani 1 1 d . . . . .
C72A C 0.1375(4) 0.5192(2) 0.48030(19) 0.0340(9) Uani 1 1 d . . . . .
H72A H 0.119310 0.535086 0.517893 0.041 Uiso 1 1 calc R . . . .
C10A C 0.0345(3) 0.5320(2) 0.15104(19) 0.0313(9) Uani 1 1 d . . . . .
C44A C -0.4623(3) 0.4425(2) 0.32931(19) 0.0335(9) Uani 1 1 d . . . . .
H44A H -0.514878 0.460371 0.346029 0.040 Uiso 1 1 calc R . . . .
C25 C 0.6411(3) 0.83408(19) 0.5817(2) 0.0343(9) Uani 1 1 d . . . . .
H25A H 0.640081 0.791677 0.572756 0.041 Uiso 1 1 calc R . . . .
H25B H 0.571389 0.841712 0.585541 0.041 Uiso 1 1 calc R . . . .
C52A C -0.2467(3) 0.58302(19) 0.28845(19) 0.0300(9) Uani 1 1 d . . . . .
C47A C -0.2823(3) 0.52094(19) 0.2483(2) 0.0323(9) Uani 1 1 d . . . . .
C19 C 0.7856(4) 0.8921(2) 0.4703(2) 0.0378(10) Uani 1 1 d . . . . .
H19 H 0.818319 0.905063 0.445734 0.045 Uiso 1 1 calc R . . . .
C40A C -0.3149(3) 0.4486(2) 0.2838(2) 0.0353(10) Uani 1 1 d . . . . .
C20 C 0.7576(4) 0.8300(2) 0.4536(2) 0.0399(11) Uani 1 1 d . . . . .
C73A C 0.2214(4) 0.4927(2) 0.4748(2) 0.0374(10) Uani 1 1 d . . . . .
C43A C -0.4547(3) 0.3875(2) 0.32709(19) 0.0334(9) Uani 1 1 d . . . . .
C70A C 0.1044(3) 0.4986(2) 0.37673(19) 0.0332(9) Uani 1 1 d . . . . .
C43 C 1.2226(3) 0.8663(2) 0.7236(2) 0.0331(9) Uani 1 1 d . . . . .
C48A C -0.3495(4) 0.5009(2) 0.1923(2) 0.0408(11) Uani 1 1 d . . . . .
C20A C -0.2124(4) 0.3144(2) 0.0298(2) 0.0416(11) Uani 1 1 d . . . . .
C111 C 0.4275(4) 0.8364(2) 0.3830(2) 0.0416(11) Uani 1 1 d . . . . .
H11A H 0.422815 0.844430 0.348174 0.050 Uiso 1 1 calc R . . . .
H11B H 0.496722 0.860916 0.411736 0.050 Uiso 1 1 calc R . . . .
C26 C 0.7865(3) 1.11232(19) 0.7636(2) 0.0330(9) Uani 1 1 d . . . . .
H26 H 0.848323 1.122020 0.796714 0.040 Uiso 1 1 calc R . . . .
C45A C -0.3962(3) 0.4721(2) 0.30812(19) 0.0322(9) Uani 1 1 d . . . . .
H45A H -0.405333 0.509195 0.309865 0.039 Uiso 1 1 calc R . . . .
C48 C 1.0588(3) 1.0303(2) 0.6580(2) 0.0360(10) Uani 1 1 d . . . . .
C23 C 0.8007(4) 1.0022(2) 0.5413(2) 0.0359(10) Uani 1 1 d . . . . .
H23A H 0.739933 1.019370 0.545932 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.830477 1.007764 0.510516 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.854134 1.023263 0.579744 0.054 Uiso 1 1 calc GR . . . .
C21A C -0.1281(4) 0.3246(2) 0.0746(2) 0.0393(10) Uani 1 1 d . . . . .
H21A H -0.111378 0.290401 0.076656 0.047 Uiso 1 1 calc R . . . .
C60 C 0.7744(4) 0.7024(2) 0.5993(3) 0.0461(12) Uani 1 1 d . . . . .
H60A H 0.718446 0.723474 0.603232 0.069 Uiso 1 1 calc GR . . . .
H60B H 0.755912 0.668802 0.608535 0.069 Uiso 1 1 calc GR . . . .
H60C H 0.782639 0.686118 0.557964 0.069 Uiso 1 1 calc GR . . . .
C42A C -0.3753(3) 0.3640(2) 0.3034(2) 0.0354(10) Uani 1 1 d . . . . .
H42A H -0.368721 0.326224 0.301018 0.042 Uiso 1 1 calc R . . . .
C53 C 1.0518(4) 0.9851(2) 0.5942(2) 0.0428(11) Uani 1 1 d . . . . .
H53A H 1.101854 0.960737 0.593888 0.064 Uiso 1 1 calc GR . . . .
H53B H 1.068777 1.006848 0.571681 0.064 Uiso 1 1 calc GR . . . .
H53C H 0.980253 0.958022 0.575481 0.064 Uiso 1 1 calc GR . . . .
C52 C 1.0385(3) 1.0535(2) 0.7580(2) 0.0359(10) Uani 1 1 d . . . . .
C61 C 0.8699(4) 0.7709(2) 0.7080(2) 0.0417(11) Uani 1 1 d . . . . .
H61A H 0.937843 0.798185 0.735394 0.063 Uiso 1 1 calc GR . . . .
H61B H 0.850854 0.736271 0.715757 0.063 Uiso 1 1 calc GR . . . .
H61C H 0.815798 0.793298 0.714679 0.063 Uiso 1 1 calc GR . . . .
C110 C 0.3418(4) 0.8543(2) 0.4127(2) 0.0443(12) Uani 1 1 d . . . . .
H11C H 0.345065 0.897541 0.424497 0.053 Uiso 1 1 calc R . . . .
H11D H 0.272451 0.828710 0.384519 0.053 Uiso 1 1 calc R . . . .
C51A C -0.2767(4) 0.6247(2) 0.2714(2) 0.0344(9) Uani 1 1 d . . . . .
H51A H -0.251092 0.667179 0.298921 0.041 Uiso 1 1 calc R . . . .
C77A C 0.2817(4) 0.4874(3) 0.5262(2) 0.0498(13) Uani 1 1 d . . . . .
H77D H 0.280235 0.521039 0.564542 0.075 Uiso 1 1 calc GR . . . .
H77E H 0.354839 0.489373 0.523528 0.075 Uiso 1 1 calc GR . . . .
H77F H 0.249338 0.448350 0.523900 0.075 Uiso 1 1 calc GR . . . .
C23A C -0.2128(4) 0.4766(2) 0.0653(2) 0.0408(11) Uani 1 1 d . . . . .
H23D H -0.271149 0.461256 0.029721 0.061 Uiso 1 1 calc GR . . . .
H23E H -0.153325 0.503472 0.062836 0.061 Uiso 1 1 calc GR . . . .
H23F H -0.235675 0.499554 0.101708 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.8296(4) 1.1125(2) 0.7110(2) 0.0384(10) Uani 1 1 d . . . . .
H27A H 0.865872 1.080190 0.696312 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.879198 1.152199 0.724877 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.771286 1.105257 0.678388 0.058 Uiso 1 1 calc GR . . . .
C76A C -0.0109(4) 0.5523(2) 0.4404(2) 0.0361(10) Uani 1 1 d . . . . .
H76D H -0.020583 0.565113 0.481170 0.054 Uiso 1 1 calc GR . . . .
H76E H -0.075395 0.522789 0.410828 0.054 Uiso 1 1 calc GR . . . .
H76F H 0.004567 0.588067 0.434029 0.054 Uiso 1 1 calc GR . . . .
C75 C 0.7963(4) 0.9089(2) 0.8484(2) 0.0440(11) Uani 1 1 d . . . . .
C30 C 0.5580(4) 0.9833(2) 0.7814(2) 0.0433(11) Uani 1 1 d . . . . .
H30A H 0.508732 0.969466 0.742633 0.065 Uiso 1 1 calc GR . . . .
H30B H 0.518739 0.988404 0.812211 0.065 Uiso 1 1 calc GR . . . .
H30C H 0.597076 0.952865 0.777783 0.065 Uiso 1 1 calc GR . . . .
C71 C 0.6377(4) 0.8438(2) 0.7700(2) 0.0394(10) Uani 1 1 d . . . . .
C22A C -0.0653(3) 0.3842(2) 0.1178(2) 0.0322(9) Uani 1 1 d . . . . .
C45 C 1.1755(3) 0.9529(2) 0.7195(2) 0.0360(10) Uani 1 1 d . . . . .
H45 H 1.197193 0.994316 0.728161 0.043 Uiso 1 1 calc R . . . .
C104 C 0.4623(4) 0.6234(2) 0.4910(2) 0.0410(11) Uani 1 1 d . . . . .
H10A H 0.527582 0.647948 0.523404 0.049 Uiso 1 1 calc R . . . .
H10B H 0.458078 0.579578 0.476793 0.049 Uiso 1 1 calc R . . . .
C12A C 0.1751(3) 0.6272(2) 0.1953(2) 0.0367(10) Uani 1 1 d . . . . .
H12A H 0.216994 0.663326 0.230143 0.044 Uiso 1 1 calc R . . . .
C103 C 0.5477(4) 0.6239(2) 0.4162(2) 0.0401(11) Uani 1 1 d . . . . .
H10C H 0.555753 0.583438 0.409595 0.048 Uiso 1 1 calc R . . . .
H10D H 0.614061 0.655146 0.442866 0.048 Uiso 1 1 calc R . . . .
C15A C 0.0544(4) 0.5213(2) 0.0949(2) 0.0403(11) Uani 1 1 d . . . . .
H15A H 0.014232 0.485127 0.059594 0.048 Uiso 1 1 calc R . . . .
C101 C 0.4851(4) 0.6872(2) 0.3151(2) 0.0426(11) Uani 1 1 d . . . . .
H10E H 0.412023 0.662082 0.293258 0.051 Uiso 1 1 calc R . . . .
H10F H 0.532092 0.671166 0.288628 0.051 Uiso 1 1 calc R . . . .
C25A C 0.0170(4) 0.3961(2) 0.1685(2) 0.0347(9) Uani 1 1 d . . . . .
H25C H 0.088050 0.414757 0.167619 0.042 Uiso 1 1 calc R . . . .
H25D H 0.016860 0.360094 0.174651 0.042 Uiso 1 1 calc R . . . .
C31 C 0.7132(4) 1.0659(3) 0.8596(2) 0.0520(13) Uani 1 1 d . . . . .
H31A H 0.755038 1.036567 0.855055 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.674828 1.069179 0.890366 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.760009 1.105993 0.871752 0.078 Uiso 1 1 calc GR . . . .
C105 C 0.3684(4) 0.6383(2) 0.5143(2) 0.0401(11) Uani 1 1 d . . . . .
H10G H 0.303541 0.616144 0.481101 0.048 Uiso 1 1 calc R . . . .
H10H H 0.361639 0.625908 0.545645 0.048 Uiso 1 1 calc R . . . .
C102 C 0.5241(4) 0.6244(2) 0.3573(2) 0.0405(11) Uani 1 1 d . . . . .
H10I H 0.581439 0.614805 0.336931 0.049 Uiso 1 1 calc R . . . .
H10J H 0.457619 0.593257 0.330683 0.049 Uiso 1 1 calc R . . . .
C55A C -0.1785(4) 0.6059(2) 0.3511(2) 0.0428(11) Uani 1 1 d . . . . .
H55D H -0.207335 0.580915 0.368562 0.064 Uiso 1 1 calc GR . . . .
H55E H -0.177332 0.648593 0.376637 0.064 Uiso 1 1 calc GR . . . .
H55F H -0.106679 0.603137 0.348637 0.064 Uiso 1 1 calc GR . . . .
C41A C -0.3045(4) 0.3932(2) 0.2829(2) 0.0381(10) Uani 1 1 d . . . . .
C44 C 1.2486(3) 0.9269(2) 0.7356(2) 0.0372(10) Uani 1 1 d . . . . .
H44 H 1.319062 0.951111 0.755543 0.045 Uiso 1 1 calc R . . . .
C100 C 0.4932(4) 0.7527(2) 0.3308(2) 0.0418(11) Uani 1 1 d . . . . .
H10K H 0.564694 0.778299 0.355652 0.050 Uiso 1 1 calc R . . . .
H10L H 0.480690 0.756373 0.293480 0.050 Uiso 1 1 calc R . . . .
C13A C 0.1953(4) 0.6150(2) 0.1395(2) 0.0446(12) Uani 1 1 d . . . . .
C76 C 0.5752(4) 0.8172(2) 0.7063(2) 0.0453(12) Uani 1 1 d . . . . .
H76A H 0.561057 0.850099 0.698369 0.068 Uiso 1 1 calc GR . . . .
H76B H 0.508477 0.789163 0.700031 0.068 Uiso 1 1 calc GR . . . .
H76C H 0.615281 0.794835 0.678744 0.068 Uiso 1 1 calc GR . . . .
C28 C 0.7309(4) 1.1630(2) 0.7876(2) 0.0436(11) Uani 1 1 d . . . . .
H28A H 0.670642 1.155523 0.755904 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.780122 1.202501 0.800296 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.706255 1.163544 0.822199 0.065 Uiso 1 1 calc GR . . . .
C14A C 0.1312(4) 0.5622(2) 0.0901(2) 0.0449(12) Uani 1 1 d . . . . .
H14A H 0.140219 0.553740 0.051140 0.054 Uiso 1 1 calc R . . . .
C49 C 1.0978(4) 1.0931(2) 0.6788(2) 0.0420(11) Uani 1 1 d . . . . .
H49 H 1.116607 1.106799 0.651501 0.050 Uiso 1 1 calc R . . . .
C57 C 0.9975(4) 0.7259(2) 0.5391(2) 0.0467(12) Uani 1 1 d . . . . .
H57A H 1.067153 0.745686 0.567309 0.070 Uiso 1 1 calc GR . . . .
H57B H 1.005303 0.708602 0.497643 0.070 Uiso 1 1 calc GR . . . .
H57C H 0.960431 0.693286 0.545686 0.070 Uiso 1 1 calc GR . . . .
C74A C 0.2467(4) 0.4710(2) 0.4198(2) 0.0425(11) Uani 1 1 d . . . . .
H74A H 0.304619 0.453490 0.415254 0.051 Uiso 1 1 calc R . . . .
C16 C 0.3512(4) 1.0602(2) 0.6353(2) 0.0455(12) Uani 1 1 d . . . . .
H16A H 0.316057 1.055126 0.596193 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.373576 1.103750 0.664886 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.302276 1.038204 0.648694 0.068 Uiso 1 1 calc GR . . . .
C50A C -0.3420(4) 0.6063(2) 0.2161(2) 0.0418(11) Uani 1 1 d . . . . .
C108 C 0.3047(4) 0.8598(2) 0.5542(2) 0.0461(12) Uani 1 1 d . . . . .
H10M H 0.376589 0.886000 0.577774 0.055 Uiso 1 1 calc R . . . .
H10N H 0.254776 0.874218 0.579082 0.055 Uiso 1 1 calc R . . . .
C46A C -0.5308(4) 0.3544(3) 0.3484(2) 0.0463(12) Uani 1 1 d . . . . .
H46D H -0.548759 0.384312 0.383520 0.070 Uiso 1 1 calc GR . . . .
H46E H -0.498088 0.327692 0.359406 0.070 Uiso 1 1 calc GR . . . .
H46F H -0.594951 0.329834 0.315920 0.070 Uiso 1 1 calc GR . . . .
C109 C 0.2769(4) 0.8634(2) 0.4971(3) 0.0456(12) Uani 1 1 d . . . . .
H10O H 0.206394 0.835694 0.472688 0.055 Uiso 1 1 calc R . . . .
H10P H 0.275297 0.905573 0.506478 0.055 Uiso 1 1 calc R . . . .
C51 C 1.0794(4) 1.1153(2) 0.7770(2) 0.0430(11) Uani 1 1 d . . . . .
H51 H 1.086587 1.144294 0.817675 0.052 Uiso 1 1 calc R . . . .
C29A C 0.1721(4) 0.6524(3) 0.3328(2) 0.0491(13) Uani 1 1 d . . . . .
H29A H 0.212566 0.686448 0.328001 0.059 Uiso 1 1 calc R . . . .
C27A C -0.0870(4) 0.6452(2) 0.2099(3) 0.0463(12) Uani 1 1 d . . . . .
H27D H -0.045491 0.643629 0.180720 0.069 Uiso 1 1 calc GR . . . .
H27E H -0.133008 0.672078 0.211858 0.069 Uiso 1 1 calc GR . . . .
H27F H -0.129946 0.604060 0.197159 0.069 Uiso 1 1 calc GR . . . .
C46 C 1.3031(4) 0.8401(2) 0.7451(2) 0.0445(11) Uani 1 1 d . . . . .
H46A H 1.296082 0.843030 0.783921 0.067 Uiso 1 1 calc GR . . . .
H46B H 1.373931 0.863032 0.749748 0.067 Uiso 1 1 calc GR . . . .
H46C H 1.291339 0.797093 0.715475 0.067 Uiso 1 1 calc GR . . . .
C49A C -0.3791(4) 0.5442(3) 0.1775(2) 0.0476(13) Uani 1 1 d . . . . .
H49A H -0.426224 0.530297 0.139615 0.057 Uiso 1 1 calc R . . . .
C50 C 1.1097(4) 1.1355(2) 0.7381(3) 0.0454(12) Uani 1 1 d . . . . .
C106 C 0.3035(4) 0.7221(3) 0.5688(2) 0.0470(12) Uani 1 1 d . . . . .
H10Q H 0.307892 0.714159 0.603573 0.056 Uiso 1 1 calc R . . . .
H10R H 0.233110 0.699077 0.540781 0.056 Uiso 1 1 calc R . . . .
C55 C 1.0089(4) 1.0330(2) 0.8023(2) 0.0469(12) Uani 1 1 d . . . . .
H55A H 0.932165 1.022746 0.795808 0.070 Uiso 1 1 calc GR . . . .
H55B H 1.041395 1.066098 0.843432 0.070 Uiso 1 1 calc GR . . . .
H55C H 1.033803 0.997023 0.796351 0.070 Uiso 1 1 calc GR . . . .
C107 C 0.3186(4) 0.7887(3) 0.5898(2) 0.0468(12) Uani 1 1 d . . . . .
H10S H 0.269085 0.803851 0.614770 0.056 Uiso 1 1 calc R . . . .
H10T H 0.391257 0.811459 0.614688 0.056 Uiso 1 1 calc R . . . .
C75A C 0.1910(4) 0.4735(2) 0.3707(2) 0.0439(11) Uani 1 1 d . . . . .
C26A C -0.0136(4) 0.6699(2) 0.2715(2) 0.0435(11) Uani 1 1 d . . . . .
H26A H -0.058273 0.676241 0.300929 0.052 Uiso 1 1 calc R . . . .
C24 C 0.7824(5) 0.7844(3) 0.3982(2) 0.0533(14) Uani 1 1 d . . . . .
H24A H 0.858139 0.787986 0.406146 0.080 Uiso 1 1 calc GR . . . .
H24B H 0.761423 0.792568 0.364592 0.080 Uiso 1 1 calc GR . . . .
H24C H 0.743713 0.743016 0.387676 0.080 Uiso 1 1 calc GR . . . .
C206 C 0.0136(5) 0.3386(3) -0.0544(3) 0.0596(15) Uani 1 1 d . . . . .
H20A H -0.035329 0.352499 -0.028596 0.071 Uiso 1 1 calc R . . . .
H20B H -0.022085 0.326503 -0.096338 0.071 Uiso 1 1 calc R . . . .
C74 C 0.7527(5) 0.8937(3) 0.8879(3) 0.0568(14) Uani 1 1 d . . . . .
H74 H 0.792168 0.911236 0.928465 0.068 Uiso 1 1 calc R . . . .
C72 C 0.5982(4) 0.8301(2) 0.8117(3) 0.0495(13) Uani 1 1 d . . . . .
H72 H 0.530073 0.803072 0.799038 0.059 Uiso 1 1 calc R . . . .
C53A C -0.3896(5) 0.4341(3) 0.1481(3) 0.0690(19) Uani 1 1 d . . . . .
H53D H -0.331652 0.418642 0.132627 0.103 Uiso 1 1 calc GR . . . .
H53E H -0.444881 0.428033 0.114571 0.103 Uiso 1 1 calc GR . . . .
H53F H -0.418501 0.411914 0.168161 0.103 Uiso 1 1 calc GR . . . .
C73 C 0.6544(5) 0.8542(3) 0.8704(3) 0.0569(14) Uani 1 1 d . . . . .
C78 C 0.9051(4) 0.9510(3) 0.8691(3) 0.0536(14) Uani 1 1 d . . . . .
H78A H 0.947922 0.931223 0.842034 0.080 Uiso 1 1 calc GR . . . .
H78B H 0.937500 0.960018 0.910141 0.080 Uiso 1 1 calc GR . . . .
H78C H 0.900628 0.989029 0.868602 0.080 Uiso 1 1 calc GR . . . .
C209 C 0.2963(5) 0.4701(3) 0.1167(3) 0.0649(17) Uani 1 1 d . . . . .
H20C H 0.363677 0.502242 0.133943 0.078 Uiso 1 1 calc R . . . .
H20D H 0.243747 0.487434 0.137903 0.078 Uiso 1 1 calc R . . . .
C24A C -0.2796(5) 0.2496(3) -0.0137(3) 0.0630(16) Uani 1 1 d . . . . .
H24D H -0.344160 0.241927 -0.001040 0.094 Uiso 1 1 calc GR . . . .
H24E H -0.240025 0.220369 -0.013782 0.094 Uiso 1 1 calc GR . . . .
H24F H -0.297935 0.244997 -0.054427 0.094 Uiso 1 1 calc GR . . . .
C201 C 0.1573(6) 0.2452(3) 0.1585(3) 0.0734(19) Uani 1 1 d . . . . .
H20E H 0.159260 0.210651 0.166837 0.088 Uiso 1 1 calc R . . . .
H20F H 0.106274 0.265962 0.178299 0.088 Uiso 1 1 calc R . . . .
C31A C 0.1410(5) 0.6787(3) 0.3931(2) 0.075(2) Uani 1 1 d . . . . .
H31D H 0.095029 0.705123 0.393180 0.112 Uiso 1 1 calc GR . . . .
H31E H 0.204491 0.702622 0.426167 0.112 Uiso 1 1 calc GR . . . .
H31F H 0.103640 0.645221 0.398470 0.112 Uiso 1 1 calc GR . . . .
C210 C 0.3489(5) 0.4359(3) 0.1867(3) 0.0683(18) Uani 1 1 d . . . . .
H21B H 0.299825 0.454283 0.210390 0.082 Uiso 1 1 calc R . . . .
H21C H 0.418410 0.466252 0.203610 0.082 Uiso 1 1 calc R . . . .
C78A C 0.2219(5) 0.4485(3) 0.3115(3) 0.0666(19) Uani 1 1 d . . . . .
H78D H 0.158946 0.422870 0.278471 0.100 Uiso 1 1 calc GR . . . .
H78E H 0.271132 0.423900 0.311975 0.100 Uiso 1 1 calc GR . . . .
H78F H 0.255725 0.482368 0.305596 0.100 Uiso 1 1 calc GR . . . .
C205 C -0.0402(5) 0.2337(3) -0.0832(3) 0.0641(16) Uani 1 1 d . . . . .
H20G H -0.054862 0.220472 -0.126890 0.077 Uiso 1 1 calc R . . . .
H20H H -0.105039 0.240972 -0.069778 0.077 Uiso 1 1 calc R . . . .
C204 C -0.0089(5) 0.1858(3) -0.0715(3) 0.0636(16) Uani 1 1 d . . . . .
H20I H -0.061071 0.145892 -0.098096 0.076 Uiso 1 1 calc R . . . .
H20J H 0.060516 0.182173 -0.080083 0.076 Uiso 1 1 calc R . . . .
C30A C 0.2387(4) 0.6080(3) 0.3297(3) 0.0607(17) Uani 1 1 d . . . . .
H30D H 0.198973 0.574818 0.334601 0.091 Uiso 1 1 calc GR . . . .
H30E H 0.303717 0.629774 0.361928 0.091 Uiso 1 1 calc GR . . . .
H30F H 0.256112 0.591111 0.290540 0.091 Uiso 1 1 calc GR . . . .
C200 C 0.2624(6) 0.2883(3) 0.1820(3) 0.074(2) Uani 1 1 d . . . . .
H20K H 0.287104 0.302660 0.225695 0.089 Uiso 1 1 calc R . . . .
H20L H 0.312742 0.267506 0.161563 0.089 Uiso 1 1 calc R . . . .
C54 C 1.1591(5) 1.2028(2) 0.7605(3) 0.0639(16) Uani 1 1 d . . . . .
H54A H 1.233976 1.213205 0.779788 0.096 Uiso 1 1 calc GR . . . .
H54B H 1.123690 1.227489 0.789671 0.096 Uiso 1 1 calc GR . . . .
H54C H 1.151465 1.211281 0.726317 0.096 Uiso 1 1 calc GR . . . .
C16A C 0.2827(5) 0.6577(3) 0.1342(3) 0.0599(16) Uani 1 1 d . . . . .
H16D H 0.252934 0.673634 0.108527 0.090 Uiso 1 1 calc GR . . . .
H16E H 0.332714 0.635423 0.116224 0.090 Uiso 1 1 calc GR . . . .
H16F H 0.319171 0.691670 0.174279 0.090 Uiso 1 1 calc GR . . . .
C208 C 0.2592(5) 0.4492(3) 0.0505(3) 0.0682(18) Uani 1 1 d . . . . .
H20M H 0.253282 0.484527 0.044157 0.082 Uiso 1 1 calc R . . . .
H20N H 0.310504 0.430501 0.029149 0.082 Uiso 1 1 calc R . . . .
C207 C 0.1112(5) 0.3887(3) -0.0331(3) 0.0637(16) Uani 1 1 d . . . . .
H20O H 0.160070 0.374686 -0.058900 0.076 Uiso 1 1 calc R . . . .
H20P H 0.093875 0.424231 -0.035466 0.076 Uiso 1 1 calc R . . . .
C54A C -0.3702(5) 0.6520(3) 0.1975(3) 0.070(2) Uani 1 1 d . . . . .
H54D H -0.349371 0.692672 0.232713 0.105 Uiso 1 1 calc GR . . . .
H54E H -0.446379 0.640237 0.180426 0.105 Uiso 1 1 calc GR . . . .
H54F H -0.333276 0.652557 0.167118 0.105 Uiso 1 1 calc GR . . . .
C202 C 0.0312(6) 0.1766(3) 0.0671(3) 0.0734(19) Uani 1 1 d . . . . .
H20Q H -0.027999 0.192607 0.081322 0.088 Uiso 1 1 calc R . . . .
H20R H 0.035994 0.143023 0.076684 0.088 Uiso 1 1 calc R . . . .
C28A C 0.0610(5) 0.7325(3) 0.2909(4) 0.074(2) Uani 1 1 d . . . . .
H28D H 0.109331 0.746759 0.330122 0.111 Uiso 1 1 calc GR . . . .
H28E H 0.019766 0.761910 0.294175 0.111 Uiso 1 1 calc GR . . . .
H28F H 0.101494 0.728819 0.260917 0.111 Uiso 1 1 calc GR . . . .
C203 C 0.0129(6) 0.1535(3) 0.0010(3) 0.0713(18) Uani 1 1 d . . . . .
H20S H 0.074605 0.140614 -0.012726 0.086 Uiso 1 1 calc R . . . .
H20T H -0.049630 0.117876 -0.020677 0.086 Uiso 1 1 calc R . . . .
C211 C 0.3586(5) 0.3798(3) 0.1902(3) 0.0710(19) Uani 1 1 d . . . . .
H21D H 0.403137 0.359760 0.163875 0.085 Uiso 1 1 calc R . . . .
H21E H 0.392682 0.390791 0.232097 0.085 Uiso 1 1 calc R . . . .
C56A C -0.2905(7) 0.2830(4) 0.1828(4) 0.088(2) Uani 1 1 d . U . . .
H56A H -0.339320 0.263568 0.199438 0.106 Uiso 1 1 calc R . . . .
C77 C 0.6097(7) 0.8386(4) 0.9149(3) 0.089(2) Uani 1 1 d . . . . .
H77A H 0.667332 0.840228 0.944686 0.134 Uiso 1 1 calc GR . . . .
H77B H 0.561845 0.797336 0.893249 0.134 Uiso 1 1 calc GR . . . .
H77C H 0.571082 0.868023 0.935453 0.134 Uiso 1 1 calc GR . . . .
C61A C -0.1304(7) 0.3699(4) 0.3594(4) 0.103(3) Uani 1 1 d . U . . .
H61D H -0.074827 0.407754 0.374683 0.154 Uiso 1 1 calc GR . . . .
H61E H -0.110151 0.346565 0.379434 0.154 Uiso 1 1 calc GR . . . .
H61F H -0.196261 0.379770 0.367782 0.154 Uiso 1 1 calc GR . . . .
C59A C -0.1448(7) 0.3343(4) 0.2960(4) 0.098(3) Uani 1 1 d . U . . .
H59A H -0.186180 0.291577 0.282221 0.118 Uiso 1 1 calc R . . . .
C57A C -0.3504(7) 0.2913(4) 0.1408(4) 0.105(3) Uani 1 1 d . U . . .
H57D H -0.401004 0.313244 0.158363 0.157 Uiso 1 1 calc GR . . . .
H57E H -0.388313 0.251525 0.106264 0.157 Uiso 1 1 calc GR . . . .
H57F H -0.305069 0.315234 0.127470 0.157 Uiso 1 1 calc GR . . . .
C60A C -0.0227(8) 0.3354(5) 0.2934(5) 0.111(3) Uani 1 1 d . U . . .
H60D H -0.012206 0.334672 0.255912 0.167 Uiso 1 1 calc GR . . . .
H60E H -0.006954 0.299564 0.294887 0.167 Uiso 1 1 calc GR . . . .
H60F H 0.024216 0.372646 0.327900 0.167 Uiso 1 1 calc GR . . . .
C58A C -0.2061(9) 0.2428(5) 0.1637(5) 0.135(4) Uani 1 1 d . U . . .
H58D H -0.168137 0.254372 0.138566 0.203 Uiso 1 1 calc GR . . . .
H58E H -0.243455 0.199312 0.140981 0.203 Uiso 1 1 calc GR . . . .
H58F H -0.155963 0.250576 0.200038 0.203 Uiso 1 1 calc GR . . . .
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
P2 La1 P1 171.46(3) . . ?
O70 La1 P2 89.76(8) . . ?
O70 La1 P1 84.17(8) . . ?
O70 La1 N1 134.58(11) . . ?
O70 La1 N2 109.30(11) . . ?
O70 La1 C17 151.06(11) . . ?
O70 La1 C22 131.47(12) . . ?
O70 La1 C25 102.75(13) . . ?
N1 La1 P2 128.85(8) . . ?
N1 La1 P1 59.29(8) . . ?
N1 La1 N2 109.85(11) . . ?
N1 La1 C17 28.84(11) . . ?
N1 La1 C22 52.02(11) . . ?
N1 La1 C25 66.50(12) . . ?
N2 La1 P2 62.44(8) . . ?
N2 La1 P1 114.02(8) . . ?
N2 La1 C17 99.32(12) . . ?
N2 La1 C22 107.93(12) . . ?
N2 La1 C25 130.96(13) . . ?
C17 La1 P2 100.04(8) . . ?
C17 La1 P1 88.13(8) . . ?
C17 La1 C22 27.93(11) . . ?
C22 La1 P2 80.91(8) . . ?
C22 La1 P1 107.62(8) . . ?
C25 La1 P2 82.03(10) . . ?
C25 La1 P1 105.14(10) . . ?
C25 La1 C17 52.67(12) . . ?
C25 La1 C22 28.95(13) . . ?
P2A La1A P1A 164.75(3) . . ?
O70A La1A P1A 84.33(9) . . ?
O70A La1A P2A 87.39(9) . . ?
O70A La1A N1A 130.30(12) . . ?
O70A La1A N2A 108.68(13) . . ?
O70A La1A C17A 144.29(11) . . ?
O70A La1A C22A 125.43(11) . . ?
O70A La1A C25A 97.01(12) . . ?
N1A La1A P1A 60.43(8) . . ?
N1A La1A P2A 133.61(9) . . ?
N1A La1A N2A 115.15(13) . . ?
N1A La1A C17A 28.43(11) . . ?
N1A La1A C22A 51.35(11) . . ?
N1A La1A C25A 66.14(12) . . ?
N2A La1A P1A 109.11(9) . . ?
N2A La1A P2A 61.67(8) . . ?
N2A La1A C17A 106.68(13) . . ?
N2A La1A C22A 115.34(13) . . ?
N2A La1A C25A 136.54(14) . . ?
C17A La1A P1A 88.82(8) . . ?
C17A La1A P2A 105.25(9) . . ?
C17A La1A C22A 27.56(11) . . ?
C22A La1A P1A 108.79(8) . . ?
C22A La1A P2A 86.45(9) . . ?
C25A La1A P1A 107.77(10) . . ?
C25A La1A P2A 85.92(10) . . ?
C25A La1A C17A 52.11(12) . . ?
C25A La1A C22A 28.47(12) . . ?
O100 K1 O102 111.75(9) . . ?
O100 K1 C21 86.62(10) . . ?
O100 K1 C22 99.14(10) . . ?
O105 K1 O100 59.30(9) . . ?
O105 K1 O102 156.91(10) . . ?
O105 K1 O104 59.34(10) . . ?
O105 K1 O101 118.87(10) . . ?
O105 K1 O103 118.70(10) . . ?
O105 K1 C21 106.80(10) . . ?
O105 K1 C22 95.48(10) . . ?
O102 K1 C21 93.08(10) . . ?
O102 K1 C22 107.28(10) . . ?
O104 K1 O100 113.11(10) . . ?
O104 K1 O102 113.89(9) . . ?
O104 K1 O103 59.48(10) . . ?
O104 K1 C21 134.80(11) . . ?
O104 K1 C22 110.54(10) . . ?
O101 K1 O100 59.57(9) . . ?
O101 K1 O102 57.18(9) . . ?
O101 K1 O104 156.12(10) . . ?
O101 K1 O103 115.00(10) . . ?
O101 K1 C21 69.04(10) . . ?
O101 K1 C22 93.31(10) . . ?
O103 K1 O100 152.14(10) . . ?
O103 K1 O102 57.94(9) . . ?
O103 K1 C21 118.14(11) . . ?
O103 K1 C22 108.61(10) . . ?
C22 K1 C21 24.27(10) . . ?
O203 K1A O205 113.52(12) . . ?
O203 K1A O201 114.37(12) . . ?
O203 K1A O202 59.61(11) . . ?
O203 K1A C21A 81.78(12) . . ?
O203 K1A C22A 95.49(11) . . ?
O204 K1A O203 59.38(11) . . ?
O204 K1A O205 60.49(12) . . ?
O204 K1A O201 164.16(12) . . ?
O204 K1A O202 118.97(12) . . ?
O204 K1A O200 121.27(13) . . ?
O204 K1A C21A 96.76(12) . . ?
O204 K1A C22A 86.32(11) . . ?
O205 K1A O201 115.48(13) . . ?
O205 K1A O202 155.71(12) . . ?
O205 K1A C21A 130.80(12) . . ?
O205 K1A C22A 106.42(11) . . ?
O201 K1A C21A 96.55(12) . . ?
O201 K1A C22A 109.23(12) . . ?
O202 K1A O201 57.52(12) . . ?
O202 K1A C21A 73.06(11) . . ?
O202 K1A C22A 97.63(11) . . ?
O200 K1A O203 159.16(12) . . ?
O200 K1A O205 61.00(13) . . ?
O200 K1A O201 58.66(13) . . ?
O200 K1A O202 116.10(13) . . ?
O200 K1A C21A 117.53(12) . . ?
O200 K1A C22A 105.34(12) . . ?
C22A K1A C21A 24.62(11) . . ?
C56 P2 La1 125.47(14) . . ?
C59 P2 La1 119.57(14) . . ?
C59 P2 C56 102.8(2) . . ?
C41 P2 La1 97.31(13) . . ?
C41 P2 C56 103.04(19) . . ?
C41 P2 C59 105.48(19) . . ?
C29 P1 La1 125.03(15) . . ?
C29 P1 C26 104.0(2) . . ?
C11 P1 La1 98.40(13) . . ?
C11 P1 C29 104.4(2) . . ?
C11 P1 C26 101.78(19) . . ?
C26 P1 La1 119.33(14) . . ?
C11A P1A La1A 98.24(14) . . ?
C11A P1A C29A 106.2(2) . . ?
C11A P1A C26A 100.8(2) . . ?
C29A P1A La1A 119.12(19) . . ?
C29A P1A C26A 104.5(3) . . ?
C26A P1A La1A 124.58(15) . . ?
C41A P2A La1A 100.56(15) . . ?
C41A P2A C56A 98.6(3) . . ?
C56A P2A La1A 127.3(3) . . ?
C59A P2A La1A 121.1(3) . . ?
C59A P2A C41A 107.1(3) . . ?
C59A P2A C56A 98.7(4) . . ?
C70 O70 La1 166.3(3) . . ?
C111 O100 K1 106.6(3) . . ?
C100 O100 K1 110.5(3) . . ?
C100 O100 C111 111.4(3) . . ?
C110 O105 K1 120.9(3) . . ?
C110 O105 C109 112.8(4) . . ?
C109 O105 K1 120.3(3) . . ?
C104 O102 K1 115.0(3) . . ?
C103 O102 K1 110.5(2) . . ?
C103 O102 C104 113.6(3) . . ?
C70A O70A La1A 167.9(3) . . ?
C108 O104 K1 109.6(3) . . ?
C107 O104 K1 109.8(3) . . ?
C107 O104 C108 112.6(4) . . ?
C101 O101 K1 117.7(3) . . ?
C101 O101 C102 111.9(4) . . ?
C102 O101 K1 122.0(2) . . ?
C105 O103 K1 117.9(3) . . ?
C106 O103 K1 116.9(3) . . ?
C106 O103 C105 112.0(4) . . ?
C17 N1 La1 95.4(2) . . ?
C10 N1 La1 136.8(3) . . ?
C10 N1 C17 119.5(3) . . ?
C206 O203 K1A 107.7(3) . . ?
C205 O203 K1A 115.5(3) . . ?
C205 O203 C206 112.4(4) . . ?
C208 O204 K1A 118.5(4) . . ?
C207 O204 K1A 120.5(3) . . ?
C207 O204 C208 113.3(4) . . ?
C40 N2 La1 129.2(3) . . ?
C40 N2 C47 114.8(3) . . ?
C47 N2 La1 110.8(2) . . ?
C209 O205 K1A 111.3(3) . . ?
C209 O205 C210 113.0(5) . . ?
C210 O205 K1A 111.1(3) . . ?
C17A N1A La1A 97.1(2) . . ?
C10A N1A La1A 137.3(3) . . ?
C10A N1A C17A 120.7(3) . . ?
C201 O201 K1A 110.7(4) . . ?
C201 O201 C202 113.4(5) . . ?
C202 O201 K1A 112.9(3) . . ?
C204 O202 K1A 112.3(3) . . ?
C204 O202 C203 111.0(5) . . ?
C203 O202 K1A 119.0(4) . . ?
C200 O200 K1A 120.2(4) . . ?
C211 O200 K1A 116.3(4) . . ?
C211 O200 C200 112.0(5) . . ?
C47A N2A La1A 108.3(2) . . ?
C40A N2A La1A 136.2(3) . . ?
C40A N2A C47A 115.4(3) . . ?
N2 C40 C41 121.2(4) . . ?
N2 C40 C45 122.9(4) . . ?
C45 C40 C41 115.9(4) . . ?
C10A C11A P1A 115.9(3) . . ?
C12A C11A P1A 122.8(3) . . ?
C12A C11A C10A 120.8(4) . . ?
N1 C17 La1 55.77(19) . . ?
N1 C17 C22 116.9(4) . . ?
C22 C17 La1 78.2(2) . . ?
C18 C17 La1 131.6(3) . . ?
C18 C17 N1 121.8(4) . . ?
C18 C17 C22 120.9(4) . . ?
P1 C29 H29 109.3 . . ?
C30 C29 P1 108.6(3) . . ?
C30 C29 H29 109.3 . . ?
C30 C29 C31 110.1(4) . . ?
C31 C29 P1 110.1(3) . . ?
C31 C29 H29 109.3 . . ?
K1 C21 H21 68.3 . . ?
C22 C21 K1 75.0(2) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 K1 127.9(3) . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.8(4) . . ?
La1 C22 K1 131.79(15) . . ?
C17 C22 La1 73.9(2) . . ?
C17 C22 K1 126.4(3) . . ?
C17 C22 C25 119.8(4) . . ?
C21 C22 La1 133.5(3) . . ?
C21 C22 K1 80.8(2) . . ?
C21 C22 C17 116.7(4) . . ?
C21 C22 C25 123.3(4) . . ?
C25 C22 La1 62.4(2) . . ?
C25 C22 K1 70.4(2) . . ?
P2 C56 H56 107.0 . . ?
C58 C56 P2 109.5(3) . . ?
C58 C56 H56 107.0 . . ?
C58 C56 C57 110.1(4) . . ?
C57 C56 P2 115.8(3) . . ?
C57 C56 H56 107.0 . . ?
P2 C59 H59 108.6 . . ?
C60 C59 P2 109.3(3) . . ?
C60 C59 H59 108.6 . . ?
C61 C59 P2 111.0(3) . . ?
C61 C59 H59 108.6 . . ?
C61 C59 C60 110.8(4) . . ?
C19A C18A C23A 119.9(4) . . ?
C17A C18A C19A 119.9(4) . . ?
C17A C18A C23A 120.1(4) . . ?
C72A C71A C70A 119.1(4) . . ?
C72A C71A C76A 121.5(4) . . ?
C70A C71A C76A 119.4(4) . . ?
O70 C70 C75 120.7(4) . . ?
O70 C70 C71 120.2(4) . . ?
C71 C70 C75 119.1(4) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C10 121.2(4) . . ?
C10 C15 H15 119.4 . . ?
C14 C13 C12 116.9(4) . . ?
C14 C13 C16 122.0(4) . . ?
C12 C13 C16 121.1(4) . . ?
C18A C19A H19A 119.3 . . ?
C20A C19A C18A 121.3(4) . . ?
C20A C19A H19A 119.3 . . ?
C10 C11 P1 115.4(3) . . ?
C12 C11 P1 124.4(3) . . ?
C12 C11 C10 120.2(4) . . ?
N1A C17A La1A 54.46(18) . . ?
N1A C17A C22A 116.6(4) . . ?
C18A C17A La1A 131.1(3) . . ?
C18A C17A N1A 122.4(4) . . ?
C18A C17A C22A 120.4(4) . . ?
C22A C17A La1A 78.7(2) . . ?
C48 C47 N2 120.5(4) . . ?
C52 C47 N2 120.0(4) . . ?
C52 C47 C48 119.5(4) . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C40 C41 P2 115.7(3) . . ?
C42 C41 P2 124.3(3) . . ?
C42 C41 C40 119.9(4) . . ?
N1 C10 C15 124.8(4) . . ?
N1 C10 C11 118.6(4) . . ?
C15 C10 C11 116.6(4) . . ?
C41 C42 H42 118.4 . . ?
C41 C42 C43 123.2(4) . . ?
C43 C42 H42 118.4 . . ?
C13 C12 C11 122.5(4) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C17 C18 C23 119.8(4) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 C23 120.9(4) . . ?
C71A C72A H72A 118.7 . . ?
C71A C72A C73A 122.6(4) . . ?
C73A C72A H72A 118.7 . . ?
N1A C10A C11A 118.5(4) . . ?
N1A C10A C15A 125.8(4) . . ?
C15A C10A C11A 115.7(4) . . ?
C43A C44A H44A 118.9 . . ?
C45A C44A H44A 118.9 . . ?
C45A C44A C43A 122.2(4) . . ?
La1 C25 H25A 113.9 . . ?
La1 C25 H25B 113.9 . . ?
C22 C25 La1 88.7(2) . . ?
C22 C25 H25A 113.9 . . ?
C22 C25 H25B 113.9 . . ?
H25A C25 H25B 111.1 . . ?
C47A C52A C51A 119.5(4) . . ?
C47A C52A C55A 120.7(4) . . ?
C51A C52A C55A 119.8(4) . . ?
C52A C47A N2A 121.3(4) . . ?
C52A C47A C48A 119.5(4) . . ?
C48A C47A N2A 119.1(4) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.4 . . ?
N2A C40A C45A 123.1(4) . . ?
N2A C40A C41A 120.3(4) . . ?
C45A C40A C41A 116.6(4) . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 C24 120.9(5) . . ?
C19 C20 C24 120.1(5) . . ?
C72A C73A C77A 121.7(4) . . ?
C74A C73A C72A 117.1(4) . . ?
C74A C73A C77A 121.2(4) . . ?
C44A C43A C46A 121.5(4) . . ?
C42A C43A C44A 116.7(4) . . ?
C42A C43A C46A 121.8(4) . . ?
O70A C70A C71A 119.7(4) . . ?
O70A C70A C75A 121.1(4) . . ?
C75A C70A C71A 119.2(4) . . ?
C42 C43 C44 116.5(4) . . ?
C42 C43 C46 122.7(4) . . ?
C44 C43 C46 120.8(4) . . ?
C47A C48A C49A 119.1(4) . . ?
C47A C48A C53A 120.8(5) . . ?
C49A C48A C53A 120.2(5) . . ?
C19A C20A C24A 120.6(5) . . ?
C21A C20A C19A 119.0(4) . . ?
C21A C20A C24A 120.3(5) . . ?
O100 C111 H11A 109.9 . . ?
O100 C111 H11B 109.9 . . ?
O100 C111 C110 109.1(4) . . ?
H11A C111 H11B 108.3 . . ?
C110 C111 H11A 109.9 . . ?
C110 C111 H11B 109.9 . . ?
P1 C26 H26 107.2 . . ?
C27 C26 P1 109.1(3) . . ?
C27 C26 H26 107.2 . . ?
C28 C26 P1 115.6(3) . . ?
C28 C26 H26 107.2 . . ?
C28 C26 C27 110.2(4) . . ?
C44A C45A C40A 121.7(4) . . ?
C44A C45A H45A 119.2 . . ?
C40A C45A H45A 119.2 . . ?
C47 C48 C53 120.6(4) . . ?
C49 C48 C47 118.9(4) . . ?
C49 C48 C53 120.5(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
K1A C21A H21A 68.1 . . ?
C20A C21A K1A 129.7(3) . . ?
C20A C21A H21A 118.7 . . ?
C20A C21A C22A 122.6(4) . . ?
C22A C21A K1A 73.7(3) . . ?
C22A C21A H21A 118.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C43A C42A H42A 118.4 . . ?
C43A C42A C41A 123.1(4) . . ?
C41A C42A H42A 118.4 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C52 C55 120.3(4) . . ?
C51 C52 C47 119.6(4) . . ?
C51 C52 C55 120.0(4) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O105 C110 C111 108.7(4) . . ?
O105 C110 H11C 109.9 . . ?
O105 C110 H11D 109.9 . . ?
C111 C110 H11C 109.9 . . ?
C111 C110 H11D 109.9 . . ?
H11C C110 H11D 108.3 . . ?
C52A C51A H51A 118.9 . . ?
C50A C51A C52A 122.2(4) . . ?
C50A C51A H51A 118.9 . . ?
C73A C77A H77D 109.5 . . ?
C73A C77A H77E 109.5 . . ?
C73A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C18A C23A H23D 109.5 . . ?
C18A C23A H23E 109.5 . . ?
C18A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
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 . . ?
C71A C76A H76D 109.5 . . ?
C71A C76A H76E 109.5 . . ?
C71A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C70 C75 C78 120.2(4) . . ?
C74 C75 C70 119.2(5) . . ?
C74 C75 C78 120.5(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C70 C71 C76 119.3(4) . . ?
C72 C71 C70 119.1(5) . . ?
C72 C71 C76 121.7(5) . . ?
La1A C22A K1A 129.72(15) . . ?
C17A C22A La1A 73.8(2) . . ?
C17A C22A K1A 126.6(3) . . ?
C17A C22A C25A 119.7(4) . . ?
C21A C22A La1A 134.6(3) . . ?
C21A C22A K1A 81.7(3) . . ?
C21A C22A C17A 116.7(4) . . ?
C21A C22A C25A 123.3(4) . . ?
C25A C22A La1A 61.2(2) . . ?
C25A C22A K1A 69.7(2) . . ?
C40 C45 H45 119.0 . . ?
C44 C45 C40 122.0(4) . . ?
C44 C45 H45 119.0 . . ?
O102 C104 H10A 110.1 . . ?
O102 C104 H10B 110.1 . . ?
O102 C104 C105 107.9(4) . . ?
H10A C104 H10B 108.4 . . ?
C105 C104 H10A 110.1 . . ?
C105 C104 H10B 110.1 . . ?
C11A C12A H12A 118.8 . . ?
C11A C12A C13A 122.4(4) . . ?
C13A C12A H12A 118.8 . . ?
O102 C103 H10C 110.1 . . ?
O102 C103 H10D 110.1 . . ?
O102 C103 C102 107.8(4) . . ?
H10C C103 H10D 108.5 . . ?
C102 C103 H10C 110.1 . . ?
C102 C103 H10D 110.1 . . ?
C10A C15A H15A 119.2 . . ?
C14A C15A C10A 121.7(4) . . ?
C14A C15A H15A 119.2 . . ?
O101 C101 H10E 109.9 . . ?
O101 C101 H10F 109.9 . . ?
O101 C101 C100 108.9(4) . . ?
H10E C101 H10F 108.3 . . ?
C100 C101 H10E 109.9 . . ?
C100 C101 H10F 109.9 . . ?
La1A C25A H25C 113.6 . . ?
La1A C25A H25D 113.6 . . ?
C22A C25A La1A 90.3(3) . . ?
C22A C25A H25C 113.6 . . ?
C22A C25A H25D 113.6 . . ?
H25C C25A H25D 110.9 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O103 C105 C104 108.0(4) . . ?
O103 C105 H10G 110.1 . . ?
O103 C105 H10H 110.1 . . ?
C104 C105 H10G 110.1 . . ?
C104 C105 H10H 110.1 . . ?
H10G C105 H10H 108.4 . . ?
O101 C102 C103 108.1(4) . . ?
O101 C102 H10I 110.1 . . ?
O101 C102 H10J 110.1 . . ?
C103 C102 H10I 110.1 . . ?
C103 C102 H10J 110.1 . . ?
H10I C102 H10J 108.4 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C40A C41A P2A 117.1(3) . . ?
C42A C41A P2A 123.2(3) . . ?
C42A C41A C40A 119.6(4) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(4) . . ?
C45 C44 H44 119.0 . . ?
O100 C100 C101 109.3(4) . . ?
O100 C100 H10K 109.8 . . ?
O100 C100 H10L 109.8 . . ?
C101 C100 H10K 109.8 . . ?
C101 C100 H10L 109.8 . . ?
H10K C100 H10L 108.3 . . ?
C12A C13A C16A 121.1(5) . . ?
C14A C13A C12A 116.5(4) . . ?
C14A C13A C16A 122.4(5) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15A C14A H14A 118.6 . . ?
C13A C14A C15A 122.8(4) . . ?
C13A C14A H14A 118.6 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(5) . . ?
C50 C49 H49 119.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C73A C74A H74A 118.6 . . ?
C73A C74A C75A 122.9(4) . . ?
C75A C74A H74A 118.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C51A C50A C49A 117.4(4) . . ?
C51A C50A C54A 121.5(5) . . ?
C49A C50A C54A 121.1(5) . . ?
O104 C108 H10M 110.1 . . ?
O104 C108 H10N 110.1 . . ?
O104 C108 C109 108.0(4) . . ?
H10M C108 H10N 108.4 . . ?
C109 C108 H10M 110.1 . . ?
C109 C108 H10N 110.1 . . ?
C43A C46A H46D 109.5 . . ?
C43A C46A H46E 109.5 . . ?
C43A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
O105 C109 C108 108.2(4) . . ?
O105 C109 H10O 110.1 . . ?
O105 C109 H10P 110.1 . . ?
C108 C109 H10O 110.1 . . ?
C108 C109 H10P 110.1 . . ?
H10O C109 H10P 108.4 . . ?
C52 C51 H51 119.2 . . ?
C50 C51 C52 121.6(5) . . ?
C50 C51 H51 119.2 . . ?
P1A C29A H29A 109.6 . . ?
C31A C29A P1A 109.3(4) . . ?
C31A C29A H29A 109.6 . . ?
C30A C29A P1A 107.8(4) . . ?
C30A C29A H29A 109.6 . . ?
C30A C29A C31A 110.9(5) . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48A C49A H49A 118.9 . . ?
C50A C49A C48A 122.3(5) . . ?
C50A C49A H49A 118.9 . . ?
C49 C50 C54 120.5(5) . . ?
C51 C50 C49 118.8(4) . . ?
C51 C50 C54 120.7(5) . . ?
O103 C106 H10Q 109.8 . . ?
O103 C106 H10R 109.8 . . ?
O103 C106 C107 109.3(4) . . ?
H10Q C106 H10R 108.3 . . ?
C107 C106 H10Q 109.8 . . ?
C107 C106 H10R 109.8 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O104 C107 C106 108.5(4) . . ?
O104 C107 H10S 110.0 . . ?
O104 C107 H10T 110.0 . . ?
C106 C107 H10S 110.0 . . ?
C106 C107 H10T 110.0 . . ?
H10S C107 H10T 108.4 . . ?
C70A C75A C78A 120.5(4) . . ?
C74A C75A C70A 119.0(4) . . ?
C74A C75A C78A 120.4(4) . . ?
P1A C26A H26A 107.2 . . ?
C27A C26A P1A 108.6(3) . . ?
C27A C26A H26A 107.2 . . ?
C27A C26A C28A 111.0(5) . . ?
C28A C26A P1A 115.4(4) . . ?
C28A C26A H26A 107.2 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O203 C206 H20A 110.1 . . ?
O203 C206 H20B 110.1 . . ?
O203 C206 C207 108.0(5) . . ?
H20A C206 H20B 108.4 . . ?
C207 C206 H20A 110.1 . . ?
C207 C206 H20B 110.1 . . ?
C75 C74 H74 118.8 . . ?
C73 C74 C75 122.5(6) . . ?
C73 C74 H74 118.8 . . ?
C71 C72 H72 118.8 . . ?
C73 C72 C71 122.4(5) . . ?
C73 C72 H72 118.8 . . ?
C48A C53A H53D 109.5 . . ?
C48A C53A H53E 109.5 . . ?
C48A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C74 C73 C77 120.9(6) . . ?
C72 C73 C74 117.7(5) . . ?
C72 C73 C77 121.4(6) . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O205 C209 H20C 109.9 . . ?
O205 C209 H20D 109.9 . . ?
O205 C209 C208 109.0(5) . . ?
H20C C209 H20D 108.3 . . ?
C208 C209 H20C 109.9 . . ?
C208 C209 H20D 109.9 . . ?
C20A C24A H24D 109.5 . . ?
C20A C24A H24E 109.5 . . ?
C20A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O201 C201 H20E 110.1 . . ?
O201 C201 H20F 110.1 . . ?
O201 C201 C200 108.2(6) . . ?
H20E C201 H20F 108.4 . . ?
C200 C201 H20E 110.1 . . ?
C200 C201 H20F 110.1 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O205 C210 H21B 109.9 . . ?
O205 C210 H21C 109.9 . . ?
O205 C210 C211 108.8(5) . . ?
H21B C210 H21C 108.3 . . ?
C211 C210 H21B 109.9 . . ?
C211 C210 H21C 109.9 . . ?
C75A C78A H78D 109.5 . . ?
C75A C78A H78E 109.5 . . ?
C75A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
O203 C205 H20G 109.9 . . ?
O203 C205 H20H 109.9 . . ?
O203 C205 C204 108.9(5) . . ?
H20G C205 H20H 108.3 . . ?
C204 C205 H20G 109.9 . . ?
C204 C205 H20H 109.9 . . ?
O202 C204 C205 108.7(5) . . ?
O202 C204 H20I 109.9 . . ?
O202 C204 H20J 109.9 . . ?
C205 C204 H20I 109.9 . . ?
C205 C204 H20J 109.9 . . ?
H20I C204 H20J 108.3 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O200 C200 C201 110.1(5) . . ?
O200 C200 H20K 109.6 . . ?
O200 C200 H20L 109.6 . . ?
C201 C200 H20K 109.6 . . ?
C201 C200 H20L 109.6 . . ?
H20K C200 H20L 108.2 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O204 C208 C209 108.9(5) . . ?
O204 C208 H20M 109.9 . . ?
O204 C208 H20N 109.9 . . ?
C209 C208 H20M 109.9 . . ?
C209 C208 H20N 109.9 . . ?
H20M C208 H20N 108.3 . . ?
O204 C207 C206 108.5(4) . . ?
O204 C207 H20O 110.0 . . ?
O204 C207 H20P 110.0 . . ?
C206 C207 H20O 110.0 . . ?
C206 C207 H20P 110.0 . . ?
H20O C207 H20P 108.4 . . ?
C50A C54A H54D 109.5 . . ?
C50A C54A H54E 109.5 . . ?
C50A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
O201 C202 H20Q 110.0 . . ?
O201 C202 H20R 110.0 . . ?
O201 C202 C203 108.3(5) . . ?
H20Q C202 H20R 108.4 . . ?
C203 C202 H20Q 110.0 . . ?
C203 C202 H20R 110.0 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
O202 C203 C202 107.6(5) . . ?
O202 C203 H20S 110.2 . . ?
O202 C203 H20T 110.2 . . ?
C202 C203 H20S 110.2 . . ?
C202 C203 H20T 110.2 . . ?
H20S C203 H20T 108.5 . . ?
O200 C211 C210 109.9(5) . . ?
O200 C211 H21D 109.7 . . ?
O200 C211 H21E 109.7 . . ?
C210 C211 H21D 109.7 . . ?
C210 C211 H21E 109.7 . . ?
H21D C211 H21E 108.2 . . ?
P2A C56A H56A 107.5 . . ?
C57A C56A P2A 111.8(7) . . ?
C57A C56A H56A 107.5 . . ?
C57A C56A C58A 119.5(8) . . ?
C58A C56A P2A 102.6(6) . . ?
C58A C56A H56A 107.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C59A C61A H61D 109.5 . . ?
C59A C61A H61E 109.5 . . ?
C59A C61A H61F 109.5 . . ?
P2A C59A H59A 109.6 . . ?
C61A C59A P2A 116.8(7) . . ?
C61A C59A H59A 109.6 . . ?
C61A C59A C60A 99.8(7) . . ?
C60A C59A P2A 111.0(6) . . ?
C60A C59A H59A 109.6 . . ?
C56A C57A H57D 109.5 . . ?
C56A C57A H57E 109.5 . . ?
C56A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C56A C58A H58D 109.5 . . ?
C56A C58A H58E 109.5 . . ?
C56A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
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 P2 3.1604(10) . ?
La1 P1 3.2396(11) . ?
La1 O70 2.283(3) . ?
La1 N1 2.440(3) . ?
La1 N2 2.498(3) . ?
La1 C17 2.938(4) . ?
La1 C22 2.993(4) . ?
La1 C25 2.653(4) . ?
La1A P1A 3.2093(11) . ?
La1A P2A 3.2013(13) . ?
La1A O70A 2.250(3) . ?
La1A N1A 2.439(3) . ?
La1A N2A 2.489(4) . ?
La1A C17A 2.974(4) . ?
La1A C22A 3.037(4) . ?
La1A C25A 2.662(4) . ?
K1 O100 2.886(3) . ?
K1 O105 2.758(3) . ?
K1 O102 2.893(3) . ?
K1 O104 2.841(3) . ?
K1 O101 2.820(3) . ?
K1 O103 2.841(3) . ?
K1 C21 3.386(5) . ?
K1 C22 3.313(4) . ?
K1A O203 2.802(3) . ?
K1A O204 2.736(4) . ?
K1A O205 2.815(4) . ?
K1A O201 2.886(4) . ?
K1A O202 2.872(4) . ?
K1A O200 2.760(4) . ?
K1A C21A 3.380(5) . ?
K1A C22A 3.278(4) . ?
P2 C56 1.867(5) . ?
P2 C59 1.853(4) . ?
P2 C41 1.830(4) . ?
P1 C29 1.859(4) . ?
P1 C11 1.818(4) . ?
P1 C26 1.867(4) . ?
P1A C11A 1.817(4) . ?
P1A C29A 1.838(5) . ?
P1A C26A 1.876(5) . ?
P2A C41A 1.822(5) . ?
P2A C56A 1.992(8) . ?
P2A C59A 1.732(9) . ?
O70 C70 1.336(5) . ?
O100 C111 1.431(5) . ?
O100 C100 1.415(5) . ?
O105 C110 1.422(6) . ?
O105 C109 1.422(6) . ?
O102 C104 1.413(5) . ?
O102 C103 1.412(5) . ?
O70A C70A 1.339(5) . ?
O104 C108 1.425(6) . ?
O104 C107 1.420(6) . ?
O101 C101 1.423(6) . ?
O101 C102 1.427(5) . ?
O103 C105 1.425(6) . ?
O103 C106 1.418(6) . ?
N1 C17 1.423(5) . ?
N1 C10 1.368(5) . ?
O203 C206 1.425(7) . ?
O203 C205 1.414(7) . ?
O204 C208 1.425(7) . ?
O204 C207 1.422(7) . ?
N2 C40 1.386(5) . ?
N2 C47 1.426(5) . ?
O205 C209 1.406(8) . ?
O205 C210 1.438(7) . ?
N1A C17A 1.427(5) . ?
N1A C10A 1.368(5) . ?
O201 C201 1.407(7) . ?
O201 C202 1.418(8) . ?
O202 C204 1.412(7) . ?
O202 C203 1.419(7) . ?
O200 C200 1.428(8) . ?
O200 C211 1.402(8) . ?
N2A C47A 1.430(6) . ?
N2A C40A 1.383(5) . ?
C40 C41 1.429(5) . ?
C40 C45 1.415(6) . ?
C11A C10A 1.428(6) . ?
C11A C12A 1.394(6) . ?
C17 C22 1.432(6) . ?
C17 C18 1.406(6) . ?
C29 H29 1.0000 . ?
C29 C30 1.525(7) . ?
C29 C31 1.529(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.410(6) . ?
C21 C20 1.381(7) . ?
C22 C25 1.449(6) . ?
C56 H56 1.0000 . ?
C56 C58 1.521(6) . ?
C56 C57 1.523(6) . ?
C59 H59 1.0000 . ?
C59 C60 1.532(6) . ?
C59 C61 1.518(7) . ?
C18A C19A 1.396(6) . ?
C18A C17A 1.395(6) . ?
C18A C23A 1.502(6) . ?
C71A C72A 1.390(6) . ?
C71A C70A 1.409(6) . ?
C71A C76A 1.507(6) . ?
C70 C75 1.403(7) . ?
C70 C71 1.403(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(6) . ?
C15 C10 1.411(6) . ?
C13 C14 1.385(6) . ?
C13 C12 1.390(6) . ?
C13 C16 1.512(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.385(7) . ?
C11 C10 1.423(6) . ?
C11 C12 1.396(6) . ?
C17A C22A 1.433(6) . ?
C47 C48 1.406(6) . ?
C47 C52 1.400(6) . ?
C14 H14 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C41 C42 1.386(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(6) . ?
C12 H12 0.9500 . ?
C18 C19 1.393(6) . ?
C18 C23 1.500(6) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.390(7) . ?
C10A C15A 1.410(6) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.388(6) . ?
C44A C45A 1.376(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C52A C47A 1.388(6) . ?
C52A C51A 1.400(6) . ?
C52A C55A 1.517(6) . ?
C47A C48A 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(7) . ?
C40A C45A 1.414(6) . ?
C40A C41A 1.422(6) . ?
C20 C24 1.507(6) . ?
C73A C77A 1.507(6) . ?
C73A C74A 1.380(7) . ?
C43A C42A 1.387(6) . ?
C43A C46A 1.514(6) . ?
C70A C75A 1.404(6) . ?
C43 C44 1.392(6) . ?
C43 C46 1.511(6) . ?
C48A C49A 1.400(7) . ?
C48A C53A 1.501(7) . ?
C20A C21A 1.380(7) . ?
C20A C24A 1.525(7) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C110 1.486(7) . ?
C26 H26 1.0000 . ?
C26 C27 1.534(6) . ?
C26 C28 1.528(6) . ?
C45A H45A 0.9500 . ?
C48 C53 1.498(7) . ?
C48 C49 1.403(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.423(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.397(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 C51 1.394(6) . ?
C52 C55 1.506(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C51A H51A 0.9500 . ?
C51A C50A 1.374(7) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C75 C74 1.393(7) . ?
C75 C78 1.503(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C71 C76 1.498(7) . ?
C71 C72 1.398(7) . ?
C22A C25A 1.448(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.375(6) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C105 1.496(7) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.395(6) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C102 1.495(7) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.385(7) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C100 1.502(7) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C44 H44 0.9500 . ?
C100 H10K 0.9900 . ?
C100 H10L 0.9900 . ?
C13A C14A 1.384(7) . ?
C13A C16A 1.510(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14A H14A 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.382(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C74A H74A 0.9500 . ?
C74A C75A 1.394(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C50A C49A 1.383(8) . ?
C50A C54A 1.511(7) . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C108 C109 1.496(8) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C109 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C51 H51 0.9500 . ?
C51 C50 1.377(7) . ?
C29A H29A 1.0000 . ?
C29A C31A 1.536(7) . ?
C29A C30A 1.528(9) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C26A 1.517(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49A H49A 0.9500 . ?
C50 C54 1.519(7) . ?
C106 H10Q 0.9900 . ?
C106 H10R 0.9900 . ?
C106 C107 1.489(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C107 H10S 0.9900 . ?
C107 H10T 0.9900 . ?
C75A C78A 1.511(7) . ?
C26A H26A 1.0000 . ?
C26A C28A 1.538(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C206 C207 1.486(9) . ?
C74 H74 0.9500 . ?
C74 C73 1.378(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(8) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C73 C77 1.520(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C209 H20C 0.9900 . ?
C209 H20D 0.9900 . ?
C209 C208 1.503(9) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C201 H20E 0.9900 . ?
C201 H20F 0.9900 . ?
C201 C200 1.471(10) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C210 H21B 0.9900 . ?
C210 H21C 0.9900 . ?
C210 C211 1.487(10) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C205 H20G 0.9900 . ?
C205 H20H 0.9900 . ?
C205 C204 1.480(9) . ?
C204 H20I 0.9900 . ?
C204 H20J 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C200 H20K 0.9900 . ?
C200 H20L 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C208 H20M 0.9900 . ?
C208 H20N 0.9900 . ?
C207 H20O 0.9900 . ?
C207 H20P 0.9900 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C202 H20Q 0.9900 . ?
C202 H20R 0.9900 . ?
C202 C203 1.486(10) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C203 H20S 0.9900 . ?
C203 H20T 0.9900 . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C56A H56A 1.0000 . ?
C56A C57A 1.355(11) . ?
C56A C58A 1.627(13) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C61A C59A 1.426(11) . ?
C59A H59A 1.0000 . ?
C59A C60A 1.632(12) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
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 -0.993 -0.769 0.000 1318.7 160.9 ?
2 -0.026 0.155 0.582 54.3 0.0 ?
3 -0.014 0.252 0.815 7.3 0.0 ?
4 0.069 0.370 0.426 8.2 0.0 ?
5 -0.069 0.630 0.574 8.2 0.0 ?
6 0.014 0.748 0.185 7.3 0.0 ?
7 0.026 0.845 0.418 54.3 0.0 ?
8 0.220 0.368 0.529 9.7 0.0 ?
9 0.500 0.500 0.500 29.4 0.0 ?
10 0.500 0.104 0.348 7.3 0.0 ?
11 0.500 0.896 0.652 7.3 0.0 ?
12 0.780 0.632 0.471 9.7 0.0 ?
