#------------------------------------------------------------------------------
#$Date: 2023-06-30 00:56:17 +0300 (Fri, 30 Jun 2023) $
#$Revision: 284713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/17/7131797.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_7131797
loop_
_publ_author_name
'Sudan, Sylvain'
'Fadaei-Tirani, Farzaneh'
'Severin, Kay'
_publ_section_title
;
 A five-stranded heterometallic helicate.
;
_journal_issue                   53
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8258
_journal_page_last               8261
_journal_paper_doi               10.1039/d3cc02045b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C210 H155 La N12 O11 Pd2, 5[BF4]'
_chemical_formula_sum            'C210 H155 La N12 O11 Pd2'
_chemical_formula_weight         3374.16
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-04-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   30.9679(6)
_cell_length_b                   30.9679(6)
_cell_length_c                   34.1539(5)
_cell_measurement_reflns_used    19036
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      53.1760
_cell_measurement_theta_min      2.5590
_cell_volume                     28365.8(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -35.00   0.50   12.00    --  -67.15 100.00  -1.00   78
  2  ω    -55.00 -29.00   0.50   12.00    --  -69.26 128.00-161.00   52
  3  ω     57.00  96.00   0.50   12.00    --   69.47 158.00 162.00   78
  4  ω     35.00 103.00   0.50   12.00    --   78.01-128.00 124.00  136
  5  ω    -63.00 -37.00   0.50   12.00    --  -67.15 125.00-120.00   52
  6  ω   -106.00 -72.00   0.50   12.00    --  -69.26   0.00 -90.00   68
  7  ω     40.00  77.00   0.50   12.00    --   69.47 -95.00 -90.00   74
  8  ω     49.00  75.00   0.50   12.00    --   69.47 -95.00  60.00   52
  9  ω     33.00  76.00   0.50   12.00    --   69.47 -95.00 -60.00   86
 10  ω     29.00  95.00   0.50   12.00    --   69.47-125.00  90.00  132
 11  ω     42.00  78.00   0.50   12.00    --   78.01 -95.00-150.00   72
 12  ω     54.00 123.00   0.50   12.00    --   78.01  15.00 -60.00  138
 13  ω     75.00 115.00   0.50   12.00    --   78.01  15.00-180.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0543245000
_diffrn_orient_matrix_UB_12      -0.0149452000
_diffrn_orient_matrix_UB_13      0.0096075000
_diffrn_orient_matrix_UB_21      0.0184378000
_diffrn_orient_matrix_UB_22      0.0491332000
_diffrn_orient_matrix_UB_23      0.0227134000
_diffrn_orient_matrix_UB_31      -0.0026911000
_diffrn_orient_matrix_UB_32      0.0257006000
_diffrn_orient_matrix_UB_33      -0.0377872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            133335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         2.587
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.704
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             10416
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2224
_refine_ls_number_reflns         33383
_refine_ls_number_restraints     4049
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2537
_refine_ls_wR_factor_ref         0.3158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14532
_reflns_number_total             33383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02045b2.cif
_cod_data_source_block           sy242
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        28365.8(12)
_cod_database_code               7131797
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         C210H155B5F20LaN12O11Pd2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C121-C120 = C122-C121 = C123-C122 = C224-C123 = C225-C224 = C225-C224 = C123-
 C122
 1.54 with sigma of 0.02
 C263-C162 = C264-C263 = C265-C264 = C265-C266 = C267-C266
 1.54 with sigma of 0.02
 C83-C82 = C82-C81 = C81-C80 = C80-C79 = C78-C79 = C37-C36 = C38-C37 = C39-C38
 = C40-C41 = C40-C39 = C205-C204 = C206-C205 = C207-C206 = C207-C208 = C209-
 C208 = C167-C166 = C165-C166 = C165-C164 = C164-C163 = C163-C162
 1.54 with sigma of 0.02
 C37-C36 = C38-C37 = C39-C38 = C40-C39 = C41-C40
 1.54 with sigma of 0.01
 C309-C308 = C308-C307 = C307-C306 = C306-C305 = C305-C304
 1.54 with sigma of 0.01
 C123-C224
 1.54 with sigma of 0.02
 C304-C175
 1.5 with sigma of 0.02
 C123-C122 = C223-C122 = C124-C123 = C125-C124 = C224-C223 = C225-C224
 1.54 with sigma of 0.01
 C264-C266 = C265-C267
 2.54 with sigma of 0.04
 C38-C40 = C39-C41 = C83-C81 = C82-C80
 2.54 with sigma of 0.04
 C162-C264 = C263-C265
 2.54 with sigma of 0.01
 C307-C309 = C308-C306
 2.54 with sigma of 0.04
 C225-C123 = C122-C224
 2.54 with sigma of 0.04
 C120-C122 = C121-C123 = C225-C123
 2.54 with sigma of 0.04
 C206-C208 = C207-C209
 2.54 with sigma of 0.04
 C37-C8 = C49-C79 = C80-C78 = C36-C38
 2.54 with sigma of 0.04
 C175-C205 = C204-C206
 2.54 with sigma of 0.04
 C133-C163 = C162-C164
 2.54 with sigma of 0.04
 C304-C306 = C307-C305
 2.54 with sigma of 0.04
 C265-C267
 2.54 with sigma of 0.01
 C266-C264
 2.54 with sigma of 0.01
 C264-C162
 2.54 with sigma of 0.01
 C162-C164
 2.54 with sigma of 0.01
 C164-C166 = C165-C167
 2.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C266) = Uanis(C267)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H12G)=Sof(H12H)=Sof(C223)=Sof(H22A)=Sof(H22B)=Sof(C224)=Sof(H22C)=
 Sof(H22D)=Sof(C225)=Sof(H22E)=Sof(H22F)=Sof(H22G)=1-FVAR(1)
 Sof(H12E)=Sof(H12F)=Sof(C123)=Sof(H12I)=Sof(H12J)=Sof(C124)=Sof(H12K)=
 Sof(H12L)=Sof(C125)=Sof(H12M)=Sof(H12N)=Sof(H12O)=FVAR(1)
 Sof(H16C)=Sof(H16D)=Sof(C263)=Sof(H26F)=Sof(H26G)=Sof(C264)=Sof(H26H)=
 Sof(H26I)=Sof(C265)=Sof(H26J)=Sof(H26K)=Sof(C266)=Sof(H26A)=Sof(H26B)=
 Sof(C267)=Sof(H26C)=Sof(H26D)=Sof(H26E)=1-FVAR(2)
 Sof(H16A)=Sof(H16B)=Sof(C163)=Sof(H16E)=Sof(H16F)=Sof(C164)=Sof(H16G)=
 Sof(H16H)=Sof(C165)=Sof(H16I)=Sof(H16J)=Sof(C166)=Sof(H16K)=Sof(H16L)=
 Sof(C167)=Sof(H16M)=Sof(H16N)=Sof(H16O)=FVAR(2)
 Sof(C304)=Sof(H30A)=Sof(H30B)=Sof(C305)=Sof(H30C)=Sof(H30D)=Sof(C306)=
 Sof(H30E)=Sof(H30F)=Sof(C307)=Sof(H30G)=Sof(H30H)=Sof(C308)=Sof(H30I)=
 Sof(H30J)=Sof(C309)=Sof(H30K)=Sof(H30L)=Sof(H30M)=1-FVAR(3)
 Sof(C204)=Sof(H20A)=Sof(H20B)=Sof(C205)=Sof(H20C)=Sof(H20D)=Sof(C206)=
 Sof(H20E)=Sof(H20F)=Sof(C207)=Sof(H20G)=Sof(H20H)=Sof(C208)=Sof(H20I)=
 Sof(H20J)=Sof(C209)=Sof(H20K)=Sof(H20L)=Sof(H20M)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,
 H40B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C120(H12A,H12B), C121(H12C,H12D), C122(H12E,H12F), C122(H12G,
 H12H), C123(H12I,H12J), C124(H12K,H12L), C162(H16A,H16B), C162(H16C,H16D),
 C163(H16E,H16F), C164(H16G,H16H), C165(H16I,H16J), C166(H16K,H16L), C204(H20A,
 H20B), C205(H20C,H20D), C206(H20E,H20F), C207(H20G,H20H), C208(H20I,H20J),
 C223(H22A,H22B), C224(H22C,H22D), C263(H26F,H26G), C264(H26H,H26I), C265(H26J,
 H26K), C266(H26A,H26B), C304(H30A,H30B), C305(H30C,H30D), C306(H30E,H30F),
 C307(H30G,H30H), C308(H30I,H30J)
6.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C83(H83A,H83B,H83C), C125(H12M,H12N,H12O), C167(H16M,
 H16N,H16O), C209(H20K,H20L,H20M), C225(H22E,H22F,H22G), C267(H26C,H26D,H26E),
 C309(H30K,H30L,H30M)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C18(H18), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C32(H32), C33(H33),
  C34(H34), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54),
 C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C70(H70), C71(H71),
  C72(H72), C76(H76), C75(H75), C74(H74), C86(H86), C88(H88), C89(H89),
 C93(H93), C94(H94), C96(H96), C101(H101), C102(H102), C103(H103), C105(H105),
 C106(H106), C107(H107), C112(H112), C113(H113), C114(H114), C116(H116),
 C117(H117), C118(H118), C128(H128), C130(H130), C131(H131), C135(H135),
 C136(H136), C138(H138), C143(H143), C144(H144), C145(H145), C147(H147),
 C148(H148), C149(H149), C154(H154), C155(H155), C156(H156), C158(H158),
 C159(H159), C160(H160), C170(H170), C172(H172), C173(H173), C177(H177),
 C178(H178), C180(H180), C185(H185), C186(H186), C187(H187), C189(H189),
 C190(H190), C191(H191), C196(H196), C197(H197), C198(H198), C200(H200),
 C201(H201), C202(H202), C210(H210)
6.d Naphthalene refined as free rotating group:
 C69(C70,C71,C72,C73,C77,C76,N4,C75,C74)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.901
_oxdiff_exptl_absorpt_empirical_full_min 0.668
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.40705(2) 0.40044(2) 0.73630(2) 0.06332(19) Uani 1 1 d . . . . .
Pd1 Pd 0.43701(3) 0.57305(3) 0.89111(2) 0.0699(2) Uani 1 1 d . . . . .
Pd2 Pd 0.39143(4) 0.23212(4) 0.59183(2) 0.0881(3) Uani 1 1 d . U . . .
O1 O 0.4584(3) 0.3597(2) 0.74065(19) 0.0759(16) Uani 1 1 d . U . . .
O2 O 0.3887(3) 0.3537(3) 0.79797(19) 0.0806(17) Uani 1 1 d . U . . .
O3 O 0.3178(2) 0.3624(2) 0.73833(18) 0.0718(16) Uani 1 1 d . U . . .
O4 O 0.3864(2) 0.4542(2) 0.69678(17) 0.0690(15) Uani 1 1 d . U . . .
O5 O 0.4845(3) 0.4653(2) 0.70794(19) 0.0747(16) Uani 1 1 d . U . . .
O6 O 0.3583(3) 0.3084(3) 0.7040(2) 0.094(2) Uani 1 1 d . U . . .
O7 O 0.4089(3) 0.3695(3) 0.6667(2) 0.101(2) Uani 1 1 d . U . . .
O8 O 0.3744(4) 0.2934(3) 0.6458(3) 0.134(3) Uani 1 1 d . U . . .
O9 O 0.4626(3) 0.4694(3) 0.78959(19) 0.0840(18) Uani 1 1 d . U . . .
O10 O 0.3859(3) 0.4505(3) 0.78832(18) 0.0739(16) Uani 1 1 d . U . . .
O11 O 0.4343(3) 0.5004(3) 0.8328(2) 0.101(2) Uani 1 1 d . U . . .
N1 N 0.3801(4) 0.3225(4) 0.6718(3) 0.101(2) Uani 1 1 d . U . . .
N2 N 0.4272(4) 0.4742(4) 0.8042(3) 0.0799(18) Uani 1 1 d . U . . .
N3 N 0.3251(4) 0.1761(4) 0.6099(3) 0.100(2) Uani 1 1 d . U . . .
N5 N 0.3589(4) 0.2485(4) 0.5485(3) 0.0927(17) Uani 1 1 d . U . . .
N6 N 0.4576(4) 0.2871(4) 0.5719(3) 0.093(2) Uani 1 1 d . U . . .
N7 N 0.4257(4) 0.2148(4) 0.6345(2) 0.0861(19) Uani 1 1 d . U . . .
N8 N 0.5517(3) 0.6337(4) 0.7955(3) 0.0824(18) Uani 1 1 d . U . . .
N9 N 0.5118(3) 0.6016(3) 0.8861(2) 0.0737(17) Uani 1 1 d . U . . .
N10 N 0.4317(3) 0.5197(4) 0.9277(2) 0.0764(18) Uani 1 1 d . U . . .
N11 N 0.3633(3) 0.5424(3) 0.8997(2) 0.0711(17) Uani 1 1 d . U . . .
N12 N 0.4384(3) 0.6291(3) 0.8598(2) 0.0682(16) Uani 1 1 d . U . . .
C1 C 0.4763(4) 0.3437(4) 0.7655(3) 0.0802(18) Uani 1 1 d . U . . .
C2 C 0.4522(4) 0.2901(4) 0.7758(3) 0.0805(18) Uani 1 1 d . U . . .
C3 C 0.4075(4) 0.2566(4) 0.7586(3) 0.081(2) Uani 1 1 d . U . . .
H3 H 0.394520 0.268033 0.738410 0.097 Uiso 1 1 calc R U . . .
C4 C 0.3816(5) 0.2085(4) 0.7692(3) 0.087(2) Uani 1 1 d . U . . .
C5 C 0.4015(5) 0.1934(5) 0.8002(3) 0.096(2) Uani 1 1 d . U . . .
H5 H 0.383167 0.159971 0.809298 0.115 Uiso 1 1 calc R U . . .
C6 C 0.4462(5) 0.2251(4) 0.8177(3) 0.094(2) Uani 1 1 d . U . . .
H6 H 0.458784 0.213253 0.837831 0.113 Uiso 1 1 calc R U . . .
C7 C 0.4734(5) 0.2751(4) 0.8059(3) 0.0862(19) Uani 1 1 d . U . . .
C8 C 0.5189(4) 0.3082(4) 0.8220(3) 0.0838(18) Uani 1 1 d D U . . .
C9 C 0.5417(4) 0.3581(4) 0.8141(3) 0.0864(19) Uani 1 1 d . U . . .
C10 C 0.5867(4) 0.3943(4) 0.8333(3) 0.089(2) Uani 1 1 d . U . . .
H10 H 0.601702 0.383648 0.852378 0.107 Uiso 1 1 calc R U . . .
C11 C 0.6071(4) 0.4417(5) 0.8248(4) 0.091(2) Uani 1 1 d . U . . .
H11 H 0.637336 0.464022 0.837704 0.109 Uiso 1 1 calc R U . . .
C12 C 0.5882(4) 0.4617(4) 0.7984(3) 0.0850(19) Uani 1 1 d . U . . .
C13 C 0.5451(4) 0.4269(4) 0.7798(3) 0.080(2) Uani 1 1 d . U . . .
H13 H 0.530823 0.438525 0.760830 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5215(4) 0.3766(4) 0.7868(3) 0.0806(18) Uani 1 1 d . U . . .
C15 C 0.3361(5) 0.1738(4) 0.7493(3) 0.088(2) Uani 1 1 d . U . . .
C16 C 0.3014(5) 0.1489(4) 0.7301(4) 0.091(2) Uani 1 1 d . U . . .
C17 C 0.2618(5) 0.1172(5) 0.7040(4) 0.096(2) Uani 1 1 d . U . . .
C18 C 0.2179(5) 0.0787(5) 0.7161(4) 0.110(3) Uani 1 1 d . U . . .
H18 H 0.211641 0.072227 0.743352 0.132 Uiso 1 1 calc R U . . .
C19 C 0.1801(6) 0.0469(5) 0.6877(4) 0.119(3) Uani 1 1 d . U . . .
H19 H 0.149575 0.019879 0.697071 0.142 Uiso 1 1 calc R U . . .
C20 C 0.1864(6) 0.0540(5) 0.6504(4) 0.117(3) Uani 1 1 d . U . . .
H20 H 0.160436 0.032555 0.633078 0.140 Uiso 1 1 calc R U . . .
C21 C 0.2327(5) 0.0944(5) 0.6343(4) 0.107(2) Uani 1 1 d . U . . .
C22 C 0.2460(5) 0.1061(5) 0.5953(4) 0.111(3) Uani 1 1 d . U . . .
H22 H 0.222565 0.085880 0.575942 0.133 Uiso 1 1 calc R U . . .
C23 C 0.2894(5) 0.1436(5) 0.5832(4) 0.111(3) Uani 1 1 d . U . . .
H23 H 0.296261 0.148488 0.555954 0.134 Uiso 1 1 calc R U . . .
C24 C 0.3123(5) 0.1675(5) 0.6482(4) 0.092(2) Uani 1 1 d . U . . .
H24 H 0.333987 0.191739 0.666561 0.111 Uiso 1 1 calc R U . . .
C25 C 0.2711(5) 0.1272(5) 0.6624(4) 0.095(2) Uani 1 1 d . U . . .
C26 C 0.6105(4) 0.5140(5) 0.7890(3) 0.084(2) Uani 1 1 d . U . . .
C27 C 0.6291(4) 0.5570(5) 0.7804(4) 0.087(2) Uani 1 1 d . U . . .
C28 C 0.6504(4) 0.6068(5) 0.7695(4) 0.0916(19) Uani 1 1 d . U . . .
C29 C 0.6981(5) 0.6322(5) 0.7535(4) 0.103(2) Uani 1 1 d . U . . .
H29 H 0.715757 0.614798 0.749348 0.124 Uiso 1 1 calc R U . . .
C30 C 0.7196(5) 0.6800(5) 0.7437(4) 0.111(2) Uani 1 1 d . U . . .
H30 H 0.752265 0.696150 0.732889 0.134 Uiso 1 1 calc R U . . .
C31 C 0.6477(5) 0.6844(5) 0.7650(4) 0.096(2) Uani 1 1 d . U . . .
C32 C 0.6220(4) 0.7091(5) 0.7723(4) 0.093(2) Uani 1 1 d . U . . .
H32 H 0.636925 0.743510 0.766177 0.112 Uiso 1 1 calc R U . . .
C33 C 0.5752(4) 0.6846(4) 0.7883(3) 0.088(2) Uani 1 1 d . U . . .
H33 H 0.558685 0.702568 0.794493 0.105 Uiso 1 1 calc R U . . .
C34 C 0.5749(4) 0.6094(4) 0.7886(3) 0.081(2) Uani 1 1 d . U . . .
H34 H 0.558161 0.574534 0.793592 0.098 Uiso 1 1 calc R U . . .
C35 C 0.6236(4) 0.6325(4) 0.7743(4) 0.0873(18) Uani 1 1 d . U . . .
C36 C 0.5458(5) 0.2912(5) 0.8488(3) 0.103(2) Uani 1 1 d D U . . .
H36A H 0.582226 0.312565 0.845164 0.123 Uiso 1 1 calc R U . . .
H36B H 0.536605 0.256446 0.842256 0.123 Uiso 1 1 calc R U . . .
C37 C 0.5321(5) 0.2938(6) 0.8914(3) 0.126(3) Uani 1 1 d D U . . .
H37A H 0.498019 0.266142 0.896890 0.151 Uiso 1 1 calc R U . . .
H37B H 0.532673 0.325675 0.895994 0.151 Uiso 1 1 calc R U . . .
C38 C 0.5698(6) 0.2902(5) 0.9190(4) 0.146(3) Uani 1 1 d D U . . .
H38A H 0.603944 0.309051 0.908043 0.175 Uiso 1 1 calc R U . . .
H38B H 0.569613 0.303945 0.945077 0.175 Uiso 1 1 calc R U . . .
C39 C 0.5534(6) 0.2355(5) 0.9220(5) 0.165(4) Uani 1 1 d D U . . .
H39A H 0.555819 0.223679 0.895630 0.198 Uiso 1 1 calc R U . . .
H39B H 0.577491 0.232253 0.939032 0.198 Uiso 1 1 calc R U . . .
C40 C 0.5018(6) 0.2011(6) 0.9375(5) 0.175(4) Uani 1 1 d D U . . .
H40A H 0.477169 0.188277 0.915962 0.210 Uiso 1 1 calc R U . . .
H40B H 0.491907 0.218581 0.956669 0.210 Uiso 1 1 calc R U . . .
C41 C 0.5055(8) 0.1578(6) 0.9576(5) 0.188(6) Uani 1 1 d D U . . .
H41A H 0.472925 0.133700 0.968518 0.282 Uiso 1 1 calc R U . . .
H41B H 0.515593 0.141241 0.938244 0.282 Uiso 1 1 calc R U . . .
H41C H 0.530239 0.171354 0.978694 0.282 Uiso 1 1 calc R U . . .
C42 C 0.3814(4) 0.3270(4) 0.8278(3) 0.0778(18) Uani 1 1 d . U . . .
C43 C 0.4139(4) 0.3440(4) 0.8607(3) 0.0784(18) Uani 1 1 d . U . . .
C44 C 0.4557(4) 0.3923(4) 0.8610(3) 0.076(2) Uani 1 1 d . U . . .
H44 H 0.461056 0.413729 0.839325 0.092 Uiso 1 1 calc R U . . .
C45 C 0.4893(4) 0.4097(4) 0.8918(3) 0.0798(19) Uani 1 1 d . U . . .
C46 C 0.4816(4) 0.3783(4) 0.9222(3) 0.087(2) Uani 1 1 d . U . . .
H46 H 0.504986 0.389497 0.943097 0.104 Uiso 1 1 calc R U . . .
C47 C 0.4420(5) 0.3320(5) 0.9235(3) 0.089(2) Uani 1 1 d . U . . .
H47 H 0.438750 0.311466 0.945277 0.107 Uiso 1 1 calc R U . . .
C48 C 0.4042(5) 0.3120(5) 0.8937(3) 0.089(2) Uani 1 1 d . U . . .
C49 C 0.3623(5) 0.2672(5) 0.8954(4) 0.099(2) Uani 1 1 d D U . . .
C50 C 0.3304(5) 0.2491(5) 0.8660(4) 0.098(2) Uani 1 1 d . U . . .
C51 C 0.2877(5) 0.2023(5) 0.8658(4) 0.111(3) Uani 1 1 d . U . . .
H51 H 0.281214 0.181579 0.888090 0.133 Uiso 1 1 calc R U . . .
C52 C 0.2549(5) 0.1845(5) 0.8361(4) 0.114(3) Uani 1 1 d . U . . .
H52 H 0.225322 0.153034 0.838230 0.137 Uiso 1 1 calc R U . . .
C53 C 0.2650(5) 0.2136(5) 0.8008(4) 0.107(2) Uani 1 1 d . U . . .
C54 C 0.3057(5) 0.2592(5) 0.7986(4) 0.093(2) Uani 1 1 d . U . . .
H54 H 0.311936 0.278595 0.775467 0.112 Uiso 1 1 calc R U . . .
C55 C 0.3386(5) 0.2781(5) 0.8300(3) 0.088(2) Uani 1 1 d . U . . .
C56 C 0.5306(5) 0.4605(5) 0.8896(3) 0.081(2) Uani 1 1 d . U . . .
C57 C 0.5640(4) 0.5017(5) 0.8859(3) 0.081(2) Uani 1 1 d . U . . .
C58 C 0.5984(4) 0.5537(5) 0.8835(3) 0.0863(19) Uani 1 1 d . U . . .
C59 C 0.6499(5) 0.5725(5) 0.8822(3) 0.097(2) Uani 1 1 d . U . . .
H59 H 0.662473 0.550156 0.882703 0.116 Uiso 1 1 calc R U . . .
C60 C 0.6839(5) 0.6250(5) 0.8802(4) 0.102(2) Uani 1 1 d . U . . .
H60 H 0.718612 0.636816 0.878141 0.122 Uiso 1 1 calc R U . . .
C61 C 0.6674(5) 0.6584(5) 0.8812(3) 0.096(2) Uani 1 1 d . U . . .
H61 H 0.690537 0.693216 0.880327 0.116 Uiso 1 1 calc R U . . .
C62 C 0.6146(4) 0.6405(5) 0.8835(3) 0.0844(19) Uani 1 1 d . U . . .
C63 C 0.5948(4) 0.6709(5) 0.8855(3) 0.082(2) Uani 1 1 d . U . . .
H63 H 0.616601 0.706022 0.885375 0.099 Uiso 1 1 calc R U . . .
C64 C 0.5447(4) 0.6526(4) 0.8875(3) 0.081(2) Uani 1 1 d . U . . .
H64 H 0.532177 0.674929 0.889947 0.097 Uiso 1 1 calc R U . . .
C65 C 0.5298(4) 0.5714(4) 0.8836(3) 0.0731(19) Uani 1 1 d . U . . .
H65 H 0.507181 0.536564 0.882117 0.088 Uiso 1 1 calc R U . . .
C66 C 0.5807(4) 0.5884(4) 0.8830(3) 0.0794(18) Uani 1 1 d . U . . .
C67 C 0.2287(6) 0.1952(5) 0.7698(5) 0.118(3) Uani 1 1 d . U . . .
C68 C 0.1993(6) 0.1765(6) 0.7440(5) 0.132(3) Uani 1 1 d . U . . .
C69 C 0.1529(4) 0.1458(3) 0.7182(2) 0.151(3) Uani 1 1 d G U . . .
C70 C 0.1042(4) 0.1114(4) 0.7288(3) 0.161(3) Uani 1 1 d G U . . .
H70 H 0.095562 0.104407 0.755665 0.193 Uiso 1 1 calc R U . . .
C71 C 0.0681(3) 0.0873(3) 0.7001(3) 0.171(4) Uani 1 1 d G U . . .
H71 H 0.034881 0.063814 0.707321 0.205 Uiso 1 1 calc R U . . .
C72 C 0.0808(3) 0.0976(3) 0.6608(3) 0.171(4) Uani 1 1 d G U . . .
H72 H 0.056143 0.081135 0.641151 0.205 Uiso 1 1 calc R U . . .
C73 C 0.1295(3) 0.1320(2) 0.6502(2) 0.161(3) Uani 1 1 d G U . . .
C77 C 0.1655(3) 0.1561(2) 0.6789(2) 0.153(3) Uani 1 1 d G U . . .
C76 C 0.2142(3) 0.1905(3) 0.6683(3) 0.149(3) Uani 1 1 d G U . . .
H76 H 0.238811 0.207013 0.687946 0.179 Uiso 1 1 calc R U . . .
N4 N 0.2268(3) 0.2008(3) 0.6290(3) 0.160(3) Uani 1 1 d G U . . .
C75 C 0.1908(4) 0.1767(3) 0.6003(3) 0.164(3) Uani 1 1 d G U . . .
H75 H 0.199396 0.183744 0.573431 0.197 Uiso 1 1 calc R U . . .
C74 C 0.1421(4) 0.1423(3) 0.6109(2) 0.162(3) Uani 1 1 d G U . . .
H74 H 0.117452 0.125829 0.591254 0.195 Uiso 1 1 calc R U . . .
C78 C 0.3514(6) 0.2362(5) 0.9322(4) 0.131(3) Uani 1 1 d D U . . .
H78A H 0.314903 0.215433 0.936050 0.157 Uiso 1 1 calc R U . . .
H78B H 0.365847 0.258084 0.955274 0.157 Uiso 1 1 calc R U . . .
C79 C 0.3742(6) 0.2033(6) 0.9273(4) 0.148(3) Uani 1 1 d D U . . .
H79A H 0.409956 0.224418 0.920603 0.178 Uiso 1 1 calc R U . . .
H79B H 0.357665 0.180055 0.905272 0.178 Uiso 1 1 calc R U . . .
C80 C 0.3696(7) 0.1730(6) 0.9644(5) 0.179(4) Uani 1 1 d D U . . .
H80A H 0.390908 0.157709 0.961257 0.215 Uiso 1 1 calc R U . . .
H80B H 0.382620 0.196035 0.987016 0.215 Uiso 1 1 calc R U . . .
C81 C 0.3182(7) 0.1331(7) 0.9734(5) 0.197(4) Uani 1 1 d D U . . .
H81A H 0.303153 0.111655 0.950146 0.237 Uiso 1 1 calc R U . . .
H81B H 0.297475 0.147902 0.980749 0.237 Uiso 1 1 calc R U . . .
C82 C 0.3210(7) 0.1010(7) 1.0089(6) 0.204(5) Uani 1 1 d D U . . .
H82A H 0.340386 0.084807 1.001166 0.244 Uiso 1 1 calc R U . . .
H82B H 0.337581 0.122712 1.031802 0.244 Uiso 1 1 calc R U . . .
C83 C 0.2688(7) 0.0624(8) 1.0191(6) 0.218(7) Uani 1 1 d D U . . .
H83A H 0.269209 0.041997 1.040893 0.327 Uiso 1 1 calc R U . . .
H83B H 0.250032 0.078822 1.026832 0.327 Uiso 1 1 calc R U . . .
H83C H 0.252826 0.041073 0.996322 0.327 Uiso 1 1 calc R U . . .
C84 C 0.2722(4) 0.3386(4) 0.7431(3) 0.0702(18) Uani 1 1 d . U . . .
C85 C 0.2370(4) 0.3164(4) 0.7100(3) 0.0734(18) Uani 1 1 d . U . . .
C86 C 0.2555(4) 0.3203(4) 0.6721(3) 0.074(2) Uani 1 1 d . U . . .
H86 H 0.290573 0.335676 0.668602 0.089 Uiso 1 1 calc R U . . .
C87 C 0.2265(4) 0.3037(4) 0.6408(3) 0.082(2) Uani 1 1 d . U . . .
C88 C 0.1740(4) 0.2801(4) 0.6474(3) 0.083(2) Uani 1 1 d . U . . .
H88 H 0.152143 0.268191 0.625550 0.099 Uiso 1 1 calc R U . . .
C89 C 0.1542(4) 0.2739(4) 0.6837(3) 0.081(2) Uani 1 1 d . U . . .
H89 H 0.118960 0.257212 0.686687 0.098 Uiso 1 1 calc R U . . .
C90 C 0.1848(4) 0.2919(4) 0.7169(3) 0.0741(18) Uani 1 1 d . U . . .
C91 C 0.1661(4) 0.2871(4) 0.7537(3) 0.0704(18) Uani 1 1 d . U . . .
C92 C 0.1965(4) 0.3027(4) 0.7864(3) 0.0748(18) Uani 1 1 d . U . . .
C93 C 0.1793(4) 0.2932(4) 0.8250(3) 0.084(2) Uani 1 1 d . U . . .
H93 H 0.144390 0.273482 0.829434 0.100 Uiso 1 1 calc R U . . .
C94 C 0.2101(4) 0.3110(4) 0.8568(3) 0.082(2) Uani 1 1 d . U . . .
H94 H 0.196484 0.305480 0.882432 0.098 Uiso 1 1 calc R U . . .
C95 C 0.2623(4) 0.3377(4) 0.8512(3) 0.0779(19) Uani 1 1 d . U . . .
C96 C 0.2807(4) 0.3481(4) 0.8146(3) 0.074(2) Uani 1 1 d . U . . .
H96 H 0.315641 0.368532 0.810957 0.089 Uiso 1 1 calc R U . . .
C97 C 0.2494(4) 0.3294(4) 0.7813(3) 0.0722(18) Uani 1 1 d . U . . .
C98 C 0.2448(4) 0.3029(4) 0.6030(3) 0.085(2) Uani 1 1 d . U . . .
C99 C 0.2576(4) 0.3010(5) 0.5699(3) 0.088(2) Uani 1 1 d . U . . .
C100 C 0.2704(5) 0.2941(5) 0.5314(3) 0.095(2) Uani 1 1 d . U . . .
C101 C 0.2489(5) 0.3033(5) 0.4998(3) 0.105(2) Uani 1 1 d . U . . .
H101 H 0.227175 0.316314 0.503732 0.126 Uiso 1 1 calc R U . . .
C102 C 0.2590(5) 0.2933(5) 0.4607(4) 0.109(2) Uani 1 1 d . U . . .
H102 H 0.244036 0.300305 0.439170 0.130 Uiso 1 1 calc R U . . .
C103 C 0.2885(5) 0.2748(5) 0.4541(4) 0.104(2) Uani 1 1 d . U . . .
H103 H 0.293790 0.267185 0.428264 0.125 Uiso 1 1 calc R U . . .
C104 C 0.3114(5) 0.2666(5) 0.4855(3) 0.097(2) Uani 1 1 d . U . . .
C105 C 0.3447(5) 0.2482(5) 0.4797(3) 0.098(2) Uani 1 1 d . U . . .
H105 H 0.351183 0.241362 0.453868 0.117 Uiso 1 1 calc R U . . .
C106 C 0.3675(5) 0.2402(5) 0.5107(3) 0.097(2) Uani 1 1 d . U . . .
H106 H 0.390068 0.228469 0.506002 0.117 Uiso 1 1 calc R U . . .
C107 C 0.3274(5) 0.2657(5) 0.5544(3) 0.092(2) Uani 1 1 d . U . . .
H107 H 0.321110 0.271409 0.580610 0.111 Uiso 1 1 calc R U . . .
C108 C 0.3031(5) 0.2760(5) 0.5237(3) 0.0916(19) Uani 1 1 d . U . . .
C109 C 0.2951(4) 0.3540(4) 0.8844(3) 0.077(2) Uani 1 1 d . U . . .
C110 C 0.3214(4) 0.3664(4) 0.9121(3) 0.079(2) Uani 1 1 d . U . . .
C111 C 0.3544(4) 0.3838(5) 0.9455(3) 0.0817(19) Uani 1 1 d . U . . .
C112 C 0.3482(5) 0.3502(5) 0.9747(3) 0.096(2) Uani 1 1 d . U . . .
H112 H 0.323987 0.315930 0.971549 0.115 Uiso 1 1 calc R U . . .
C113 C 0.3772(5) 0.3660(5) 1.0088(3) 0.101(3) Uani 1 1 d . U . . .
H113 H 0.373931 0.342037 1.027791 0.121 Uiso 1 1 calc R U . . .
C114 C 0.4101(5) 0.4153(5) 1.0152(3) 0.100(3) Uani 1 1 d . U . . .
H114 H 0.427777 0.425676 1.039205 0.121 Uiso 1 1 calc R U . . .
C115 C 0.4179(5) 0.4512(5) 0.9862(3) 0.089(2) Uani 1 1 d . U . . .
C116 C 0.4502(4) 0.5020(5) 0.9908(3) 0.088(2) Uani 1 1 d . U . . .
H116 H 0.468291 0.513702 1.014641 0.106 Uiso 1 1 calc R U . . .
C117 C 0.4568(4) 0.5352(5) 0.9630(3) 0.083(2) Uani 1 1 d . U . . .
H117 H 0.478924 0.569651 0.967474 0.099 Uiso 1 1 calc R U . . .
C118 C 0.3999(4) 0.4720(4) 0.9227(3) 0.0731(19) Uani 1 1 d . U . . .
H118 H 0.382336 0.461777 0.898537 0.088 Uiso 1 1 calc R U . . .
C119 C 0.3901(4) 0.4350(5) 0.9511(3) 0.0809(19) Uani 1 1 d . U . . .
C120 C 0.1121(4) 0.2640(4) 0.7601(4) 0.095(2) Uani 1 1 d D U . . .
H12A H 0.096712 0.270141 0.736934 0.114 Uiso 1 1 calc R U . . .
H12B H 0.105986 0.279741 0.783013 0.114 Uiso 1 1 calc R U . . .
C121 C 0.0876(4) 0.2081(4) 0.7670(4) 0.120(3) Uani 1 1 d D U . . .
H12C H 0.108364 0.201566 0.785430 0.144 Uiso 1 1 calc R U . . .
H12D H 0.086377 0.191460 0.741911 0.144 Uiso 1 1 calc R U . . .
C122 C 0.0342(5) 0.1849(5) 0.7837(5) 0.144(3) Uani 1 1 d D U . . .
H12E H 0.011558 0.186406 0.763947 0.173 Uiso 0.562(10) 1 calc R U P A 1
H12F H 0.034022 0.203487 0.807229 0.173 Uiso 0.562(10) 1 calc R U P A 1
H12G H 0.011409 0.171541 0.760942 0.173 Uiso 0.438(10) 1 calc R U P A 2
H12H H 0.028702 0.155662 0.799332 0.173 Uiso 0.438(10) 1 calc R U P A 2
C123 C 0.0165(9) 0.1297(6) 0.7945(8) 0.155(5) Uani 0.562(10) 1 d D U P A 1
H12I H 0.013839 0.111706 0.769882 0.186 Uiso 0.562(10) 1 calc R U P A 1
H12J H 0.043087 0.129436 0.810350 0.186 Uiso 0.562(10) 1 calc R U P A 1
C124 C -0.0326(9) 0.0998(9) 0.8167(9) 0.164(6) Uani 0.562(10) 1 d D U P A 1
H12K H -0.060390 0.095039 0.799564 0.197 Uiso 0.562(10) 1 calc R U P A 1
H12L H -0.032303 0.119149 0.839850 0.197 Uiso 0.562(10) 1 calc R U P A 1
C125 C -0.0420(12) 0.0483(10) 0.8303(9) 0.178(8) Uani 0.562(10) 1 d D U P A 1
H12M H -0.073817 0.030916 0.844344 0.267 Uiso 0.562(10) 1 calc R U P A 1
H12N H -0.043073 0.028583 0.807533 0.267 Uiso 0.562(10) 1 calc R U P A 1
H12O H -0.014968 0.052708 0.847845 0.267 Uiso 0.562(10) 1 calc R U P A 1
C126 C 0.3526(4) 0.4495(4) 0.6748(3) 0.0703(17) Uani 1 1 d . U . . .
C127 C 0.3568(4) 0.4443(4) 0.6318(3) 0.0721(17) Uani 1 1 d . U . . .
C128 C 0.3993(4) 0.4462(4) 0.6175(3) 0.0727(19) Uani 1 1 d . U . . .
H128 H 0.425492 0.452366 0.635143 0.087 Uiso 1 1 calc R U . . .
C129 C 0.4051(4) 0.4395(4) 0.5789(3) 0.0808(19) Uani 1 1 d . U . . .
C130 C 0.3663(4) 0.4337(4) 0.5534(3) 0.087(2) Uani 1 1 d . U . . .
H130 H 0.370087 0.430905 0.526110 0.104 Uiso 1 1 calc R U . . .
C131 C 0.3227(4) 0.4321(4) 0.5667(3) 0.084(2) Uani 1 1 d . U . . .
H131 H 0.297939 0.428468 0.548441 0.101 Uiso 1 1 calc R U . . .
C132 C 0.3155(4) 0.4357(4) 0.6075(3) 0.0759(18) Uani 1 1 d . U . . .
C133 C 0.2727(4) 0.4308(4) 0.6221(3) 0.0715(17) Uani 1 1 d D U . . .
C134 C 0.2670(4) 0.4342(4) 0.6622(3) 0.0748(18) Uani 1 1 d . U . . .
C135 C 0.2211(4) 0.4233(4) 0.6783(3) 0.077(2) Uani 1 1 d . U . . .
H135 H 0.193458 0.413900 0.661351 0.093 Uiso 1 1 calc R U . . .
C136 C 0.2149(4) 0.4257(4) 0.7182(3) 0.077(2) Uani 1 1 d . U . . .
H136 H 0.183190 0.417527 0.728544 0.092 Uiso 1 1 calc R U . . .
C137 C 0.2567(4) 0.4408(4) 0.7439(3) 0.0720(18) Uani 1 1 d . U . . .
C138 C 0.3013(4) 0.4516(4) 0.7288(3) 0.0688(18) Uani 1 1 d . U . . .
H138 H 0.329367 0.462922 0.745561 0.083 Uiso 1 1 calc R U . . .
C139 C 0.3069(4) 0.4461(4) 0.6879(3) 0.0685(17) Uani 1 1 d . U . . .
C140 C 0.4455(5) 0.4366(4) 0.5645(3) 0.084(2) Uani 1 1 d . U . . .
C141 C 0.4799(5) 0.4319(5) 0.5540(3) 0.089(2) Uani 1 1 d . U . . .
C142 C 0.5186(5) 0.4204(5) 0.5420(3) 0.095(2) Uani 1 1 d . U . . .
C143 C 0.5602(5) 0.4550(5) 0.5245(4) 0.106(2) Uani 1 1 d . U . . .
H143 H 0.564148 0.486712 0.518266 0.127 Uiso 1 1 calc R U . . .
C144 C 0.5984(5) 0.4440(6) 0.5153(4) 0.111(3) Uani 1 1 d . U . . .
H144 H 0.629090 0.469602 0.504921 0.133 Uiso 1 1 calc R U . . .
C145 C 0.5925(5) 0.3991(6) 0.5209(4) 0.110(2) Uani 1 1 d . U . . .
H145 H 0.617607 0.391893 0.512879 0.132 Uiso 1 1 calc R U . . .
C146 C 0.5491(5) 0.3624(6) 0.5385(4) 0.101(2) Uani 1 1 d . U . . .
C147 C 0.5383(5) 0.3134(5) 0.5463(4) 0.104(2) Uani 1 1 d . U . . .
H147 H 0.562828 0.304733 0.539957 0.125 Uiso 1 1 calc R U . . .
C148 C 0.4951(5) 0.2780(5) 0.5623(3) 0.100(2) Uani 1 1 d . U . . .
H148 H 0.490721 0.245847 0.567011 0.121 Uiso 1 1 calc R U . . .
C149 C 0.4669(5) 0.3333(5) 0.5662(3) 0.091(2) Uani 1 1 d . U . . .
H149 H 0.441766 0.340662 0.573769 0.109 Uiso 1 1 calc R U . . .
C150 C 0.5119(5) 0.3734(5) 0.5493(3) 0.0925(19) Uani 1 1 d . U . . .
C151 C 0.2507(4) 0.4431(4) 0.7851(3) 0.0712(19) Uani 1 1 d . U . . .
C152 C 0.2483(4) 0.4437(4) 0.8199(3) 0.0718(19) Uani 1 1 d . U . . .
C153 C 0.2395(4) 0.4429(4) 0.8615(3) 0.0747(18) Uani 1 1 d . U . . .
C154 C 0.1951(4) 0.4105(4) 0.8770(3) 0.086(2) Uani 1 1 d . U . . .
H154 H 0.169853 0.386350 0.860461 0.103 Uiso 1 1 calc R U . . .
C155 C 0.1848(5) 0.4112(5) 0.9169(3) 0.091(2) Uani 1 1 d . U . . .
H155 H 0.153535 0.386295 0.926917 0.109 Uiso 1 1 calc R U . . .
C156 C 0.2172(4) 0.4453(5) 0.9409(3) 0.089(2) Uani 1 1 d . U . . .
H156 H 0.208526 0.446858 0.967330 0.107 Uiso 1 1 calc R U . . .
C157 C 0.2654(4) 0.4799(4) 0.9263(3) 0.0798(19) Uani 1 1 d . U . . .
C158 C 0.3024(4) 0.5190(4) 0.9498(3) 0.085(2) Uani 1 1 d . U . . .
H158 H 0.293709 0.524357 0.975349 0.102 Uiso 1 1 calc R U . . .
C159 C 0.3499(4) 0.5490(4) 0.9366(3) 0.079(2) Uani 1 1 d . U . . .
H159 H 0.373844 0.574570 0.953022 0.095 Uiso 1 1 calc R U . . .
C160 C 0.3280(4) 0.5098(4) 0.8761(3) 0.072(2) Uani 1 1 d . U . . .
H160 H 0.337092 0.507565 0.849956 0.087 Uiso 1 1 calc R U . . .
C161 C 0.2770(4) 0.4775(4) 0.8875(3) 0.0728(18) Uani 1 1 d . U . . .
C162 C 0.2306(4) 0.4195(4) 0.5959(3) 0.091(2) Uani 1 1 d D U . . .
H16A H 0.200096 0.391428 0.607336 0.110 Uiso 0.594(8) 1 calc R U P B 1
H16B H 0.236679 0.407978 0.570530 0.110 Uiso 0.594(8) 1 calc R U P B 1
H16C H 0.199112 0.402031 0.610913 0.110 Uiso 0.406(8) 1 calc R U P B 2
H16D H 0.229256 0.396873 0.574843 0.110 Uiso 0.406(8) 1 calc R U P B 2
C163 C 0.2210(7) 0.4610(7) 0.5882(6) 0.099(3) Uani 0.594(8) 1 d D U P B 1
H16E H 0.213675 0.472111 0.613244 0.119 Uiso 0.594(8) 1 calc R U P B 1
H16F H 0.191230 0.448863 0.571209 0.119 Uiso 0.594(8) 1 calc R U P B 1
C164 C 0.2661(7) 0.5061(5) 0.5680(5) 0.110(3) Uani 0.594(8) 1 d D U P B 1
H16G H 0.277165 0.492577 0.546453 0.132 Uiso 0.594(8) 1 calc R U P B 1
H16H H 0.253343 0.526528 0.555792 0.132 Uiso 0.594(8) 1 calc R U P B 1
C165 C 0.3104(8) 0.5400(8) 0.5905(6) 0.135(4) Uani 0.594(8) 1 d D U P B 1
H16I H 0.334766 0.565351 0.572294 0.162 Uiso 0.594(8) 1 calc R U P B 1
H16J H 0.325552 0.520657 0.600692 0.162 Uiso 0.594(8) 1 calc R U P B 1
C166 C 0.3028(8) 0.5672(9) 0.6249(6) 0.149(5) Uani 0.594(8) 1 d D U P B 1
H16K H 0.283503 0.542892 0.645787 0.178 Uiso 0.594(8) 1 calc R U P B 1
H16L H 0.283563 0.583038 0.616126 0.178 Uiso 0.594(8) 1 calc R U P B 1
C167 C 0.3539(10) 0.6076(9) 0.6415(7) 0.188(8) Uani 0.594(8) 1 d D U P B 1
H16M H 0.348444 0.624623 0.663509 0.282 Uiso 0.594(8) 1 calc R U P B 1
H16N H 0.372703 0.591748 0.650569 0.282 Uiso 0.594(8) 1 calc R U P B 1
H16O H 0.372763 0.631828 0.620958 0.282 Uiso 0.594(8) 1 calc R U P B 1
C168 C 0.5204(4) 0.4970(4) 0.6871(3) 0.0712(17) Uani 1 1 d . U . . .
C169 C 0.5506(4) 0.4808(4) 0.6662(3) 0.0758(17) Uani 1 1 d . U . . .
C170 C 0.5433(4) 0.4344(4) 0.6721(3) 0.0771(19) Uani 1 1 d . U . . .
H170 H 0.516927 0.412105 0.688749 0.093 Uiso 1 1 calc R U . . .
C171 C 0.5734(4) 0.4186(4) 0.6543(3) 0.0814(18) Uani 1 1 d . U . . .
C172 C 0.6069(4) 0.4499(4) 0.6259(3) 0.087(2) Uani 1 1 d . U . . .
H172 H 0.623865 0.437490 0.610467 0.105 Uiso 1 1 calc R U . . .
C173 C 0.6167(4) 0.4979(4) 0.6192(3) 0.090(2) Uani 1 1 d . U . . .
H173 H 0.641600 0.518656 0.600885 0.108 Uiso 1 1 calc R U . . .
C174 C 0.5890(4) 0.5159(4) 0.6401(3) 0.0862(19) Uani 1 1 d . U . . .
C175 C 0.5982(4) 0.5640(4) 0.6376(3) 0.0855(18) Uani 1 1 d D U . . .
C176 C 0.5718(4) 0.5792(4) 0.6585(3) 0.0867(19) Uani 1 1 d . U . . .
C177 C 0.5841(5) 0.6292(4) 0.6582(3) 0.096(2) Uani 1 1 d . U . . .
H177 H 0.612293 0.653028 0.643781 0.115 Uiso 1 1 calc R U . . .
C178 C 0.5554(4) 0.6440(4) 0.6786(3) 0.092(2) Uani 1 1 d . U . . .
H178 H 0.564583 0.678214 0.677762 0.110 Uiso 1 1 calc R U . . .
C179 C 0.5143(4) 0.6121(4) 0.7003(3) 0.0773(18) Uani 1 1 d . U . . .
C180 C 0.5025(4) 0.5633(4) 0.7027(3) 0.0738(19) Uani 1 1 d . U . . .
H180 H 0.474358 0.540334 0.717547 0.089 Uiso 1 1 calc R U . . .
C181 C 0.5319(4) 0.5469(4) 0.6835(3) 0.0750(17) Uani 1 1 d . U . . .
C182 C 0.5664(4) 0.3709(5) 0.6653(3) 0.082(2) Uani 1 1 d . U . . .
C183 C 0.5579(4) 0.3321(5) 0.6795(3) 0.082(2) Uani 1 1 d . U . . .
C184 C 0.5426(4) 0.2826(4) 0.6934(3) 0.0836(19) Uani 1 1 d . U . . .
C185 C 0.5703(5) 0.2736(5) 0.7190(3) 0.093(2) Uani 1 1 d . U . . .
H185 H 0.600808 0.299943 0.728951 0.112 Uiso 1 1 calc R U . . .
C186 C 0.5524(5) 0.2243(5) 0.7305(3) 0.099(2) Uani 1 1 d . U . . .
H186 H 0.571548 0.217758 0.748802 0.119 Uiso 1 1 calc R U . . .
C187 C 0.5079(5) 0.1837(5) 0.7166(3) 0.096(2) Uani 1 1 d . U . . .
H187 H 0.496781 0.150500 0.725051 0.116 Uiso 1 1 calc R U . . .
C188 C 0.4806(5) 0.1950(5) 0.6894(3) 0.089(2) Uani 1 1 d . U . . .
C189 C 0.4361(5) 0.1556(5) 0.6719(3) 0.093(2) Uani 1 1 d . U . . .
H189 H 0.423720 0.122002 0.679817 0.112 Uiso 1 1 calc R U . . .
C190 C 0.4113(5) 0.1667(5) 0.6437(3) 0.089(2) Uani 1 1 d . U . . .
H190 H 0.383667 0.140373 0.630469 0.107 Uiso 1 1 calc R U . . .
C191 C 0.4667(4) 0.2511(4) 0.6520(3) 0.082(2) Uani 1 1 d . U . . .
H191 H 0.476182 0.284647 0.645879 0.098 Uiso 1 1 calc R U . . .
C192 C 0.4968(5) 0.2433(4) 0.6786(3) 0.0824(19) Uani 1 1 d . U . . .
C193 C 0.4861(4) 0.6308(4) 0.7209(3) 0.0713(18) Uani 1 1 d . U . . .
C194 C 0.4680(4) 0.6511(4) 0.7375(3) 0.0697(18) Uani 1 1 d . U . . .
C195 C 0.4506(4) 0.6781(4) 0.7589(3) 0.0716(17) Uani 1 1 d . U . . .
C196 C 0.4413(4) 0.7129(4) 0.7393(3) 0.0777(19) Uani 1 1 d . U . . .
H196 H 0.445732 0.717112 0.711758 0.093 Uiso 1 1 calc R U . . .
C197 C 0.4254(4) 0.7418(4) 0.7611(3) 0.080(2) Uani 1 1 d . U . . .
H197 H 0.419998 0.765499 0.747589 0.096 Uiso 1 1 calc R U . . .
C198 C 0.4178(4) 0.7366(4) 0.7997(3) 0.0758(19) Uani 1 1 d . U . . .
H198 H 0.407762 0.756890 0.813369 0.091 Uiso 1 1 calc R U . . .
C199 C 0.4249(4) 0.7005(4) 0.8206(3) 0.0718(17) Uani 1 1 d . U . . .
C200 C 0.4159(4) 0.6916(4) 0.8605(3) 0.0716(19) Uani 1 1 d . U . . .
H200 H 0.404512 0.710017 0.875136 0.086 Uiso 1 1 calc R U . . .
C201 C 0.4231(4) 0.6572(4) 0.8786(3) 0.0710(18) Uani 1 1 d . U . . .
H201 H 0.417177 0.652555 0.905958 0.085 Uiso 1 1 calc R U . . .
C202 C 0.4481(3) 0.6365(4) 0.8214(3) 0.0664(18) Uani 1 1 d . U . . .
H202 H 0.459703 0.617257 0.808175 0.080 Uiso 1 1 calc R U . . .
C203 C 0.4416(4) 0.6718(4) 0.7997(3) 0.0686(16) Uani 1 1 d . U . . .
C204 C 0.6290(7) 0.5951(7) 0.6037(4) 0.096(2) Uani 0.680(9) 1 d D U P C 1
H20A H 0.657023 0.588630 0.600462 0.116 Uiso 0.680(9) 1 calc R U P C 1
H20B H 0.643651 0.630488 0.611445 0.116 Uiso 0.680(9) 1 calc R U P C 1
C205 C 0.6050(7) 0.5893(7) 0.5633(5) 0.102(3) Uani 0.680(9) 1 d D U P C 1
H20C H 0.584668 0.553199 0.557617 0.122 Uiso 0.680(9) 1 calc R U P C 1
H20D H 0.632142 0.603769 0.543647 0.122 Uiso 0.680(9) 1 calc R U P C 1
C206 C 0.5720(6) 0.6127(7) 0.5571(6) 0.106(3) Uani 0.680(9) 1 d D U P C 1
H20E H 0.586230 0.644220 0.572208 0.127 Uiso 0.680(9) 1 calc R U P C 1
H20F H 0.572901 0.621191 0.529094 0.127 Uiso 0.680(9) 1 calc R U P C 1
C207 C 0.5187(6) 0.5801(7) 0.5692(6) 0.110(3) Uani 0.680(9) 1 d D U P C 1
H20G H 0.517569 0.566222 0.595506 0.132 Uiso 0.680(9) 1 calc R U P C 1
H20H H 0.502120 0.551909 0.550606 0.132 Uiso 0.680(9) 1 calc R U P C 1
C208 C 0.4900(6) 0.6097(7) 0.5700(6) 0.110(3) Uani 0.680(9) 1 d D U P C 1
H20I H 0.507927 0.639170 0.587143 0.132 Uiso 0.680(9) 1 calc R U P C 1
H20J H 0.489223 0.621611 0.543233 0.132 Uiso 0.680(9) 1 calc R U P C 1
C209 C 0.4358(6) 0.5767(7) 0.5851(6) 0.120(5) Uani 0.680(9) 1 d D U P C 1
H20K H 0.418865 0.596248 0.585246 0.179 Uiso 0.680(9) 1 calc R U P C 1
H20L H 0.417892 0.547784 0.567852 0.179 Uiso 0.680(9) 1 calc R U P C 1
H20M H 0.436581 0.565328 0.611726 0.179 Uiso 0.680(9) 1 calc R U P C 1
C210 C 0.6955(5) 0.7066(5) 0.7490(4) 0.110(2) Uani 1 1 d . U . . .
H210 H 0.711584 0.740716 0.741654 0.132 Uiso 1 1 calc R U . . .
C223 C 0.0147(9) 0.2130(10) 0.8090(10) 0.154(5) Uani 0.438(10) 1 d D U P A 2
H22A H 0.024185 0.245392 0.796417 0.185 Uiso 0.438(10) 1 calc R U P A 2
H22B H 0.031021 0.220110 0.834984 0.185 Uiso 0.438(10) 1 calc R U P A 2
C224 C -0.0429(9) 0.1833(13) 0.8147(10) 0.158(6) Uani 0.438(10) 1 d D U P A 2
H22C H -0.058720 0.187065 0.790778 0.189 Uiso 0.438(10) 1 calc R U P A 2
H22D H -0.053526 0.147555 0.817421 0.189 Uiso 0.438(10) 1 calc R U P A 2
C225 C -0.0627(13) 0.1989(13) 0.8502(10) 0.164(8) Uani 0.438(10) 1 d D U P A 2
H22E H -0.099112 0.178150 0.851281 0.245 Uiso 0.438(10) 1 calc R U P A 2
H22F H -0.048225 0.194374 0.874281 0.245 Uiso 0.438(10) 1 calc R U P A 2
H22G H -0.053434 0.233987 0.847569 0.245 Uiso 0.438(10) 1 calc R U P A 2
C263 C 0.2353(14) 0.4663(8) 0.5778(7) 0.101(3) Uani 0.406(8) 1 d D U P B 2
H26F H 0.205558 0.456123 0.561079 0.121 Uiso 0.406(8) 1 calc R U P B 2
H26G H 0.264624 0.480626 0.560212 0.121 Uiso 0.406(8) 1 calc R U P B 2
C264 C 0.2401(11) 0.5061(6) 0.6035(6) 0.109(3) Uani 0.406(8) 1 d D U P B 2
H26H H 0.266933 0.513942 0.622715 0.131 Uiso 0.406(8) 1 calc R U P B 2
H26I H 0.208598 0.494297 0.618122 0.131 Uiso 0.406(8) 1 calc R U P B 2
C265 C 0.2526(10) 0.5560(7) 0.5801(8) 0.116(4) Uani 0.406(8) 1 d D U P B 2
H26J H 0.223218 0.549888 0.564405 0.140 Uiso 0.406(8) 1 calc R U P B 2
H26K H 0.259501 0.582828 0.599140 0.140 Uiso 0.406(8) 1 calc R U P B 2
C266 C 0.2964(10) 0.5724(10) 0.5538(8) 0.119(4) Uani 0.406(8) 1 d D U P B 2
H26A H 0.326091 0.582485 0.570478 0.142 Uiso 0.406(8) 1 calc R U P B 2
H26B H 0.291176 0.543202 0.538341 0.142 Uiso 0.406(8) 1 calc R U P B 2
C267 C 0.3085(11) 0.6150(10) 0.5254(8) 0.119(4) Uani 0.406(8) 1 d D U P B 2
H26C H 0.337933 0.621969 0.509948 0.178 Uiso 0.406(8) 1 calc R U P B 2
H26D H 0.280054 0.605381 0.507818 0.178 Uiso 0.406(8) 1 calc R U P B 2
H26E H 0.315125 0.644839 0.540098 0.178 Uiso 0.406(8) 1 calc R U P B 2
C304 C 0.6488(8) 0.6026(11) 0.6226(9) 0.093(3) Uani 0.320(9) 1 d D U P C 2
H30A H 0.669405 0.588040 0.614111 0.112 Uiso 0.320(9) 1 calc R U P C 2
H30B H 0.667491 0.630094 0.641368 0.112 Uiso 0.320(9) 1 calc R U P C 2
C305 C 0.6272(12) 0.6177(11) 0.5881(10) 0.099(3) Uani 0.320(9) 1 d D U P C 2
H30C H 0.653962 0.635320 0.568464 0.119 Uiso 0.320(9) 1 calc R U P C 2
H30D H 0.617325 0.641604 0.597762 0.119 Uiso 0.320(9) 1 calc R U P C 2
C306 C 0.5819(12) 0.5745(11) 0.5672(10) 0.102(3) Uani 0.320(9) 1 d D U P C 2
H30E H 0.592553 0.552890 0.554122 0.123 Uiso 0.320(9) 1 calc R U P C 2
H30F H 0.556415 0.554118 0.587045 0.123 Uiso 0.320(9) 1 calc R U P C 2
C307 C 0.5583(13) 0.5932(14) 0.5366(8) 0.107(3) Uani 0.320(9) 1 d D U P C 2
H30G H 0.532112 0.564603 0.521849 0.128 Uiso 0.320(9) 1 calc R U P C 2
H30H H 0.584116 0.615851 0.517854 0.128 Uiso 0.320(9) 1 calc R U P C 2
C308 C 0.5355(14) 0.6211(12) 0.5578(10) 0.108(3) Uani 0.320(9) 1 d D U P C 2
H30I H 0.519690 0.632847 0.538563 0.130 Uiso 0.320(9) 1 calc R U P C 2
H30J H 0.561797 0.650443 0.571883 0.130 Uiso 0.320(9) 1 calc R U P C 2
C309 C 0.4963(15) 0.5844(15) 0.5869(11) 0.114(5) Uani 0.320(9) 1 d D U P C 2
H30K H 0.481094 0.601178 0.600794 0.171 Uiso 0.320(9) 1 calc R U P C 2
H30L H 0.470460 0.555651 0.572571 0.171 Uiso 0.320(9) 1 calc R U P C 2
H30M H 0.512398 0.573176 0.605757 0.171 Uiso 0.320(9) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0269
0 1 0 0.0295
1 -1 0 0.0371
-1 1 0 0.0581
0 0 -1 0.0298
0 0 1 0.0271
1 0 0 0.0452
-1 0 0 0.0433
-1 1 -2 0.0466
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
O1 La1 O6 69.6(2) . . ?
O1 La1 O7 74.2(2) . . ?
O1 La1 O9 92.6(2) . . ?
O1 La1 O10 131.8(2) . . ?
O1 La1 N1 68.5(3) . . ?
O2 La1 O1 70.6(2) . . ?
O2 La1 O4 143.8(2) . . ?
O2 La1 O6 83.5(2) . . ?
O2 La1 O7 127.9(2) . . ?
O2 La1 O9 75.8(2) . . ?
O2 La1 O10 73.6(2) . . ?
O2 La1 N1 105.1(3) . . ?
O3 La1 O1 128.4(2) . . ?
O3 La1 O2 79.4(2) . . ?
O3 La1 O4 74.0(2) . . ?
O3 La1 O5 146.6(2) . . ?
O3 La1 O6 66.1(2) . . ?
O3 La1 O7 94.5(3) . . ?
O3 La1 O9 119.6(2) . . ?
O3 La1 O10 73.0(2) . . ?
O3 La1 N1 80.8(3) . . ?
O4 La1 O1 145.7(2) . . ?
O4 La1 O6 106.9(2) . . ?
O4 La1 O7 78.8(2) . . ?
O4 La1 O9 96.6(2) . . ?
O4 La1 O10 75.4(2) . . ?
O4 La1 N1 94.5(2) . . ?
O5 La1 O1 79.9(2) . . ?
O5 La1 O2 132.1(2) . . ?
O5 La1 O4 72.9(2) . . ?
O5 La1 O6 120.6(2) . . ?
O5 La1 O7 75.1(3) . . ?
O5 La1 O9 68.7(2) . . ?
O5 La1 O10 102.4(2) . . ?
O5 La1 N1 97.6(3) . . ?
O6 La1 N1 24.0(2) . . ?
O7 La1 O6 48.4(3) . . ?
O7 La1 O9 143.1(3) . . ?
O7 La1 O10 153.6(2) . . ?
O7 La1 N1 24.5(3) . . ?
O9 La1 O6 156.3(2) . . ?
O9 La1 N1 158.8(3) . . ?
O10 La1 O6 136.1(2) . . ?
O10 La1 O9 47.5(2) . . ?
O10 La1 N1 153.6(3) . . ?
N10 Pd1 N9 90.9(3) . . ?
N10 Pd1 N12 172.8(3) . . ?
N11 Pd1 N9 175.8(3) . . ?
N11 Pd1 N10 85.1(3) . . ?
N11 Pd1 N12 90.8(3) . . ?
N12 Pd1 N9 93.0(3) . . ?
N3 Pd2 N6 178.0(4) . . ?
N3 Pd2 N7 89.7(4) . . ?
N5 Pd2 N3 91.1(4) . . ?
N5 Pd2 N6 87.9(4) . . ?
N5 Pd2 N7 178.1(4) . . ?
N6 Pd2 N7 91.2(4) . . ?
C1 O1 La1 140.3(7) . . ?
C42 O2 La1 173.4(7) . . ?
C84 O3 La1 171.4(7) . . ?
C126 O4 La1 138.1(7) . . ?
C168 O5 La1 169.2(7) . . ?
N1 O6 La1 94.0(7) . . ?
N1 O7 La1 99.4(6) . . ?
N2 O9 La1 96.4(6) . . ?
N2 O10 La1 99.1(6) . . ?
O6 N1 La1 61.9(6) . . ?
O6 N1 O7 117.7(10) . . ?
O7 N1 La1 56.1(5) . . ?
O8 N1 La1 173.6(10) . . ?
O8 N1 O6 122.1(12) . . ?
O8 N1 O7 120.2(11) . . ?
O10 N2 O9 116.9(9) . . ?
O11 N2 O9 120.7(9) . . ?
O11 N2 O10 122.4(10) . . ?
C23 N3 Pd2 121.3(9) . . ?
C24 N3 Pd2 122.6(8) . . ?
C24 N3 C23 116.1(12) . . ?
C106 N5 Pd2 118.8(8) . . ?
C107 N5 Pd2 123.3(8) . . ?
C107 N5 C106 117.9(10) . . ?
C148 N6 Pd2 121.1(9) . . ?
C149 N6 Pd2 122.8(8) . . ?
C149 N6 C148 116.1(12) . . ?
C190 N7 Pd2 121.8(8) . . ?
C191 N7 Pd2 120.0(8) . . ?
C191 N7 C190 117.9(10) . . ?
C34 N8 C33 119.9(10) . . ?
C64 N9 Pd1 121.3(7) . . ?
C65 N9 Pd1 119.7(8) . . ?
C65 N9 C64 118.9(10) . . ?
C117 N10 Pd1 117.1(8) . . ?
C118 N10 Pd1 123.3(7) . . ?
C118 N10 C117 118.7(9) . . ?
C159 N11 Pd1 114.8(7) . . ?
C160 N11 Pd1 125.5(7) . . ?
C160 N11 C159 118.4(9) . . ?
C201 N12 Pd1 116.2(7) . . ?
C201 N12 C202 118.6(9) . . ?
C202 N12 Pd1 124.8(7) . . ?
O1 C1 C2 122.1(10) . . ?
O1 C1 C14 121.9(10) . . ?
C14 C1 C2 116.0(10) . . ?
C3 C2 C1 119.8(10) . . ?
C3 C2 C7 121.1(10) . . ?
C7 C2 C1 118.8(11) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(11) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 116.8(11) . . ?
C3 C4 C15 121.2(10) . . ?
C5 C4 C15 122.0(11) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.7(11) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(11) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 116.7(11) . . ?
C8 C7 C2 121.0(11) . . ?
C8 C7 C6 122.3(11) . . ?
C7 C8 C36 121.6(11) . . ?
C9 C8 C7 121.4(10) . . ?
C9 C8 C36 117.1(11) . . ?
C8 C9 C10 122.8(11) . . ?
C8 C9 C14 120.8(11) . . ?
C14 C9 C10 116.4(11) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(11) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 117.5 . . ?
C10 C11 C12 125.0(12) . . ?
C12 C11 H11 117.5 . . ?
C11 C12 C26 125.2(11) . . ?
C13 C12 C11 114.2(11) . . ?
C13 C12 C26 120.6(11) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 C12 124.4(11) . . ?
C14 C13 H13 117.8 . . ?
C9 C14 C1 121.4(11) . . ?
C13 C14 C1 119.3(10) . . ?
C13 C14 C9 119.3(11) . . ?
C16 C15 C4 173.2(14) . . ?
C15 C16 C17 174.4(15) . . ?
C16 C17 C25 116.9(12) . . ?
C18 C17 C16 123.5(13) . . ?
C18 C17 C25 119.6(12) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(14) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(15) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(14) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C25 117.0(13) . . ?
C22 C21 C20 128.5(13) . . ?
C22 C21 C25 114.5(13) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 C21 124.4(13) . . ?
C23 C22 H22 117.8 . . ?
N3 C23 H23 119.5 . . ?
C22 C23 N3 121.1(13) . . ?
C22 C23 H23 119.5 . . ?
N3 C24 H24 117.4 . . ?
N3 C24 C25 125.1(12) . . ?
C25 C24 H24 117.4 . . ?
C17 C25 C21 119.2(13) . . ?
C24 C25 C17 122.8(12) . . ?
C24 C25 C21 117.8(13) . . ?
C27 C26 C12 178.6(14) . . ?
C26 C27 C28 178.8(16) . . ?
C27 C28 C29 120.9(11) . . ?
C27 C28 C35 120.4(11) . . ?
C29 C28 C35 118.7(12) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.9(13) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C210 121.0(13) . . ?
C210 C30 H30 119.5 . . ?
C32 C31 C35 117.6(11) . . ?
C32 C31 C210 124.3(12) . . ?
C210 C31 C35 118.1(11) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(12) . . ?
C33 C32 H32 119.6 . . ?
N8 C33 H33 119.7 . . ?
C32 C33 N8 120.6(11) . . ?
C32 C33 H33 119.7 . . ?
N8 C34 H34 118.8 . . ?
N8 C34 C35 122.4(11) . . ?
C35 C34 H34 118.8 . . ?
C28 C35 C31 118.9(11) . . ?
C34 C35 C28 122.5(11) . . ?
C34 C35 C31 118.6(10) . . ?
C8 C36 H36A 109.6 . . ?
C8 C36 H36B 109.6 . . ?
C8 C36 C37 110.1(9) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C36 C37 C38 109.6(10) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 C37 106.3(13) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C38 C39 H39A 107.9 . . ?
C38 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
C40 C39 C38 117.5(14) . . ?
C40 C39 H39A 107.9 . . ?
C40 C39 H39B 107.9 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C39 C40 C41 104.8(13) . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 C43 122.3(11) . . ?
O2 C42 C55 120.2(10) . . ?
C43 C42 C55 117.5(10) . . ?
C44 C43 C42 120.3(10) . . ?
C44 C43 C48 119.7(10) . . ?
C48 C43 C42 120.0(11) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(10) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C56 117.8(10) . . ?
C46 C45 C44 118.3(11) . . ?
C46 C45 C56 123.9(10) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.9(11) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 118.4 . . ?
C46 C47 C48 123.2(11) . . ?
C48 C47 H47 118.4 . . ?
C43 C48 C47 114.6(11) . . ?
C49 C48 C43 120.7(11) . . ?
C49 C48 C47 124.7(11) . . ?
C48 C49 C78 119.1(12) . . ?
C50 C49 C48 122.4(12) . . ?
C50 C49 C78 118.5(13) . . ?
C49 C50 C51 124.6(12) . . ?
C49 C50 C55 120.8(12) . . ?
C51 C50 C55 114.6(12) . . ?
C50 C51 H51 117.9 . . ?
C52 C51 C50 124.1(13) . . ?
C52 C51 H51 117.9 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(14) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C67 119.0(14) . . ?
C54 C53 C52 120.1(13) . . ?
C54 C53 C67 120.6(13) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(12) . . ?
C55 C54 H54 120.0 . . ?
C42 C55 C50 118.5(11) . . ?
C54 C55 C42 120.0(11) . . ?
C54 C55 C50 121.5(12) . . ?
C57 C56 C45 176.8(12) . . ?
C56 C57 C58 170.4(13) . . ?
C57 C58 C66 120.0(11) . . ?
C59 C58 C57 121.9(11) . . ?
C59 C58 C66 118.1(12) . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.0(12) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.3(13) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.4(13) . . ?
C62 C61 H61 120.3 . . ?
C63 C62 C61 123.6(12) . . ?
C63 C62 C66 117.2(11) . . ?
C66 C62 C61 119.2(11) . . ?
C62 C63 H63 119.0 . . ?
C62 C63 C64 121.9(12) . . ?
C64 C63 H63 119.0 . . ?
N9 C64 H64 119.8 . . ?
C63 C64 N9 120.4(11) . . ?
C63 C64 H64 119.8 . . ?
N9 C65 H65 118.7 . . ?
N9 C65 C66 122.6(11) . . ?
C66 C65 H65 118.7 . . ?
C62 C66 C58 120.8(11) . . ?
C65 C66 C58 120.3(11) . . ?
C65 C66 C62 118.8(11) . . ?
C68 C67 C53 174.5(16) . . ?
C67 C68 C69 166.9(18) . . ?
C70 C69 C68 130.1(8) . . ?
C70 C69 C77 120.0 . . ?
C77 C69 C68 109.9(8) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C77 C73 C72 120.0 . . ?
C77 C73 C74 120.0 . . ?
C73 C77 C69 120.0 . . ?
C73 C77 C76 120.0 . . ?
C76 C77 C69 120.0 . . ?
C77 C76 H76 120.0 . . ?
N4 C76 C77 120.0 . . ?
N4 C76 H76 120.0 . . ?
C76 N4 C75 120.0 . . ?
N4 C75 H75 120.0 . . ?
C74 C75 N4 120.0 . . ?
C74 C75 H75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C49 C78 H78A 110.1 . . ?
C49 C78 H78B 110.1 . . ?
C49 C78 C79 107.8(12) . . ?
H78A C78 H78B 108.5 . . ?
C79 C78 H78A 110.1 . . ?
C79 C78 H78B 110.1 . . ?
C78 C79 H79A 109.0 . . ?
C78 C79 H79B 109.0 . . ?
C78 C79 C80 112.9(14) . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C79 C80 H80A 108.7 . . ?
C79 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?
C81 C80 C79 114.3(14) . . ?
C81 C80 H80A 108.7 . . ?
C81 C80 H80B 108.7 . . ?
C80 C81 H81A 110.1 . . ?
C80 C81 H81B 110.1 . . ?
C80 C81 C82 107.8(13) . . ?
H81A C81 H81B 108.5 . . ?
C82 C81 H81A 110.1 . . ?
C82 C81 H81B 110.1 . . ?
C81 C82 H82A 110.2 . . ?
C81 C82 H82B 110.2 . . ?
H82A C82 H82B 108.5 . . ?
C83 C82 C81 107.5(14) . . ?
C83 C82 H82A 110.2 . . ?
C83 C82 H82B 110.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O3 C84 C85 122.1(9) . . ?
O3 C84 C97 122.6(9) . . ?
C97 C84 C85 115.2(10) . . ?
C86 C85 C84 119.6(10) . . ?
C86 C85 C90 120.6(10) . . ?
C90 C85 C84 119.9(9) . . ?
C85 C86 H86 118.5 . . ?
C87 C86 C85 123.0(11) . . ?
C87 C86 H86 118.5 . . ?
C86 C87 C88 116.6(10) . . ?
C86 C87 C98 122.9(11) . . ?
C98 C87 C88 120.0(10) . . ?
C87 C88 H88 118.7 . . ?
C89 C88 C87 122.6(10) . . ?
C89 C88 H88 118.7 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 121.0(11) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 C85 116.2(10) . . ?
C91 C90 C85 121.3(9) . . ?
C91 C90 C89 122.5(10) . . ?
C90 C91 C92 121.9(10) . . ?
C90 C91 C120 120.6(10) . . ?
C92 C91 C120 117.5(10) . . ?
C91 C92 C93 124.5(10) . . ?
C91 C92 C97 119.3(10) . . ?
C93 C92 C97 116.2(9) . . ?
C92 C93 H93 118.4 . . ?
C94 C93 C92 123.3(11) . . ?
C94 C93 H93 118.4 . . ?
C93 C94 H94 120.2 . . ?
C93 C94 C95 119.6(10) . . ?
C95 C94 H94 120.2 . . ?
C94 C95 C109 120.1(10) . . ?
C96 C95 C94 119.3(10) . . ?
C96 C95 C109 120.6(10) . . ?
C95 C96 H96 119.1 . . ?
C95 C96 C97 121.8(10) . . ?
C97 C96 H96 119.1 . . ?
C92 C97 C84 122.0(9) . . ?
C96 C97 C84 118.5(10) . . ?
C96 C97 C92 119.5(10) . . ?
C99 C98 C87 176.2(12) . . ?
C98 C99 C100 174.8(13) . . ?
C101 C100 C99 119.7(12) . . ?
C101 C100 C108 117.4(11) . . ?
C108 C100 C99 122.9(10) . . ?
C100 C101 H101 119.9 . . ?
C100 C101 C102 120.3(13) . . ?
C102 C101 H101 119.9 . . ?
C101 C102 H102 119.2 . . ?
C103 C102 C101 121.6(12) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 H103 120.7 . . ?
C102 C103 C104 118.7(12) . . ?
C104 C103 H103 120.7 . . ?
C103 C104 C105 120.5(11) . . ?
C103 C104 C108 121.8(12) . . ?
C108 C104 C105 117.6(11) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.5(11) . . ?
C106 C105 H105 119.8 . . ?
N5 C106 C105 122.2(12) . . ?
N5 C106 H106 118.9 . . ?
C105 C106 H106 118.9 . . ?
N5 C107 H107 118.3 . . ?
N5 C107 C108 123.4(11) . . ?
C108 C107 H107 118.3 . . ?
C100 C108 C107 121.5(11) . . ?
C104 C108 C100 120.1(11) . . ?
C104 C108 C107 118.4(11) . . ?
C110 C109 C95 178.6(15) . . ?
C109 C110 C111 177.7(12) . . ?
C112 C111 C110 118.9(11) . . ?
C112 C111 C119 118.7(10) . . ?
C119 C111 C110 122.1(10) . . ?
C111 C112 H112 119.6 . . ?
C111 C112 C113 120.9(12) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 119.6 . . ?
C114 C113 C112 120.7(12) . . ?
C114 C113 H113 119.6 . . ?
C113 C114 H114 119.7 . . ?
C113 C114 C115 120.5(11) . . ?
C115 C114 H114 119.7 . . ?
C116 C115 C114 123.6(11) . . ?
C116 C115 C119 117.7(11) . . ?
C119 C115 C114 118.6(12) . . ?
C115 C116 H116 118.8 . . ?
C117 C116 C115 122.3(11) . . ?
C117 C116 H116 118.8 . . ?
N10 C117 H117 119.7 . . ?
C116 C117 N10 120.7(11) . . ?
C116 C117 H117 119.7 . . ?
N10 C118 H118 118.1 . . ?
N10 C118 C119 123.8(10) . . ?
C119 C118 H118 118.1 . . ?
C115 C119 C111 120.4(11) . . ?
C118 C119 C111 123.0(10) . . ?
C118 C119 C115 116.6(11) . . ?
C91 C120 H12A 109.2 . . ?
C91 C120 H12B 109.2 . . ?
C91 C120 C121 112.1(10) . . ?
H12A C120 H12B 107.9 . . ?
C121 C120 H12A 109.2 . . ?
C121 C120 H12B 109.2 . . ?
C120 C121 H12C 108.9 . . ?
C120 C121 H12D 108.9 . . ?
C120 C121 C122 113.2(11) . . ?
H12C C121 H12D 107.7 . . ?
C122 C121 H12C 108.9 . . ?
C122 C121 H12D 108.9 . . ?
C121 C122 H12E 110.2 . . ?
C121 C122 H12F 110.2 . . ?
C121 C122 H12G 106.1 . . ?
C121 C122 H12H 106.1 . . ?
C121 C122 C123 107.7(12) . . ?
H12E C122 H12F 108.5 . . ?
H12G C122 H12H 106.3 . . ?
C123 C122 H12E 110.2 . . ?
C123 C122 H12F 110.2 . . ?
C223 C122 C121 124.9(14) . . ?
C223 C122 H12G 106.1 . . ?
C223 C122 H12H 106.1 . . ?
C122 C123 H12I 107.6 . . ?
C122 C123 H12J 107.6 . . ?
H12I C123 H12J 107.0 . . ?
C124 C123 C122 118.8(18) . . ?
C124 C123 H12I 107.6 . . ?
C124 C123 H12J 107.6 . . ?
C123 C124 H12K 108.9 . . ?
C123 C124 H12L 108.9 . . ?
C123 C124 C125 113(2) . . ?
H12K C124 H12L 107.7 . . ?
C125 C124 H12K 108.9 . . ?
C125 C124 H12L 108.9 . . ?
C124 C125 H12M 109.5 . . ?
C124 C125 H12N 109.5 . . ?
C124 C125 H12O 109.5 . . ?
H12M C125 H12N 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
O4 C126 C127 119.9(9) . . ?
O4 C126 C139 124.4(9) . . ?
C139 C126 C127 115.7(9) . . ?
C128 C127 C126 118.5(9) . . ?
C128 C127 C132 123.2(9) . . ?
C132 C127 C126 118.2(9) . . ?
C127 C128 H128 118.9 . . ?
C129 C128 C127 122.2(10) . . ?
C129 C128 H128 118.9 . . ?
C128 C129 C130 116.5(10) . . ?
C128 C129 C140 122.9(10) . . ?
C140 C129 C130 120.6(10) . . ?
C129 C130 H130 118.4 . . ?
C131 C130 C129 123.1(10) . . ?
C131 C130 H130 118.4 . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.0(10) . . ?
C132 C131 H131 120.0 . . ?
C131 C132 C127 114.8(10) . . ?
C133 C132 C127 122.9(9) . . ?
C133 C132 C131 122.4(10) . . ?
C132 C133 C134 120.6(9) . . ?
C132 C133 C162 120.4(9) . . ?
C134 C133 C162 119.0(10) . . ?
C133 C134 C139 120.3(10) . . ?
C135 C134 C133 121.3(9) . . ?
C135 C134 C139 118.2(9) . . ?
C134 C135 H135 119.2 . . ?
C136 C135 C134 121.7(10) . . ?
C136 C135 H135 119.2 . . ?
C135 C136 H136 120.3 . . ?
C135 C136 C137 119.5(10) . . ?
C137 C136 H136 120.3 . . ?
C138 C137 C136 119.4(9) . . ?
C138 C137 C151 120.6(9) . . ?
C151 C137 C136 120.0(10) . . ?
C137 C138 H138 119.5 . . ?
C137 C138 C139 121.0(9) . . ?
C139 C138 H138 119.5 . . ?
C134 C139 C126 122.0(9) . . ?
C134 C139 C138 119.9(9) . . ?
C138 C139 C126 117.9(9) . . ?
C141 C140 C129 175.8(13) . . ?
C140 C141 C142 173.8(14) . . ?
C143 C142 C141 120.4(13) . . ?
C143 C142 C150 120.0(13) . . ?
C150 C142 C141 119.6(12) . . ?
C142 C143 H143 120.3 . . ?
C142 C143 C144 119.4(14) . . ?
C144 C143 H143 120.3 . . ?
C143 C144 H144 119.1 . . ?
C145 C144 C143 121.7(15) . . ?
C145 C144 H144 119.1 . . ?
C144 C145 H145 120.3 . . ?
C144 C145 C146 119.4(14) . . ?
C146 C145 H145 120.3 . . ?
C145 C146 C147 125.0(13) . . ?
C145 C146 C150 119.5(14) . . ?
C150 C146 C147 115.5(13) . . ?
C146 C147 H147 118.1 . . ?
C148 C147 C146 123.9(13) . . ?
C148 C147 H147 118.1 . . ?
N6 C148 H148 119.0 . . ?
C147 C148 N6 121.9(13) . . ?
C147 C148 H148 119.0 . . ?
N6 C149 H149 117.2 . . ?
N6 C149 C150 125.5(12) . . ?
C150 C149 H149 117.2 . . ?
C142 C150 C146 119.9(13) . . ?
C142 C150 C149 123.1(12) . . ?
C146 C150 C149 117.0(12) . . ?
C152 C151 C137 174.8(11) . . ?
C151 C152 C153 173.4(11) . . ?
C154 C153 C152 121.0(10) . . ?
C154 C153 C161 117.6(10) . . ?
C161 C153 C152 121.4(10) . . ?
C153 C154 H154 119.1 . . ?
C153 C154 C155 121.8(11) . . ?
C155 C154 H154 119.1 . . ?
C154 C155 H155 119.0 . . ?
C156 C155 C154 122.0(12) . . ?
C156 C155 H155 119.0 . . ?
C155 C156 H156 120.8 . . ?
C155 C156 C157 118.5(11) . . ?
C157 C156 H156 120.8 . . ?
C156 C157 C158 122.4(10) . . ?
C161 C157 C156 119.8(11) . . ?
C161 C157 C158 117.8(10) . . ?
C157 C158 H158 119.2 . . ?
C159 C158 C157 121.6(10) . . ?
C159 C158 H158 119.2 . . ?
N11 C159 C158 120.3(10) . . ?
N11 C159 H159 119.8 . . ?
C158 C159 H159 119.8 . . ?
N11 C160 H160 117.7 . . ?
N11 C160 C161 124.6(9) . . ?
C161 C160 H160 117.7 . . ?
C153 C161 C160 123.7(9) . . ?
C157 C161 C153 119.9(10) . . ?
C157 C161 C160 116.4(10) . . ?
C133 C162 H16A 108.3 . . ?
C133 C162 H16B 108.3 . . ?
C133 C162 H16C 109.3 . . ?
C133 C162 H16D 109.3 . . ?
C133 C162 C163 116.1(12) . . ?
C133 C162 C263 111.8(15) . . ?
H16A C162 H16B 107.4 . . ?
H16C C162 H16D 107.9 . . ?
C163 C162 H16A 108.3 . . ?
C163 C162 H16B 108.3 . . ?
C263 C162 H16C 109.3 . . ?
C263 C162 H16D 109.3 . . ?
C162 C163 H16E 109.2 . . ?
C162 C163 H16F 109.2 . . ?
C162 C163 C164 112.2(12) . . ?
H16E C163 H16F 107.9 . . ?
C164 C163 H16E 109.2 . . ?
C164 C163 H16F 109.2 . . ?
C163 C164 H16G 107.1 . . ?
C163 C164 H16H 107.1 . . ?
H16G C164 H16H 106.8 . . ?
C165 C164 C163 120.8(16) . . ?
C165 C164 H16G 107.1 . . ?
C165 C164 H16H 107.1 . . ?
C164 C165 H16I 108.1 . . ?
C164 C165 H16J 108.1 . . ?
C164 C165 C166 116.8(15) . . ?
H16I C165 H16J 107.3 . . ?
C166 C165 H16I 108.1 . . ?
C166 C165 H16J 108.1 . . ?
C165 C166 H16K 109.6 . . ?
C165 C166 H16L 109.6 . . ?
C165 C166 C167 110.4(14) . . ?
H16K C166 H16L 108.1 . . ?
C167 C166 H16K 109.6 . . ?
C167 C166 H16L 109.6 . . ?
C166 C167 H16M 109.5 . . ?
C166 C167 H16N 109.5 . . ?
C166 C167 H16O 109.5 . . ?
H16M C167 H16N 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
O5 C168 C169 118.3(10) . . ?
O5 C168 C181 122.9(9) . . ?
C181 C168 C169 118.8(10) . . ?
C170 C169 C168 120.0(10) . . ?
C170 C169 C174 121.6(10) . . ?
C174 C169 C168 118.4(10) . . ?
C169 C170 H170 119.2 . . ?
C169 C170 C171 121.6(11) . . ?
C171 C170 H170 119.2 . . ?
C170 C171 C172 117.0(11) . . ?
C170 C171 C182 117.9(10) . . ?
C172 C171 C182 125.1(10) . . ?
C171 C172 H172 118.3 . . ?
C173 C172 C171 123.4(11) . . ?
C173 C172 H172 118.3 . . ?
C172 C173 H173 120.5 . . ?
C172 C173 C174 119.1(11) . . ?
C174 C173 H173 120.5 . . ?
C173 C174 C169 116.5(11) . . ?
C175 C174 C169 119.8(10) . . ?
C175 C174 C173 123.7(11) . . ?
C174 C175 C204 117.6(11) . . ?
C174 C175 C304 116.7(17) . . ?
C176 C175 C174 121.2(11) . . ?
C176 C175 C204 119.4(12) . . ?
C176 C175 C304 118.7(18) . . ?
C175 C176 C177 120.6(11) . . ?
C175 C176 C181 123.0(11) . . ?
C177 C176 C181 116.4(10) . . ?
C176 C177 H177 120.0 . . ?
C178 C177 C176 120.0(11) . . ?
C178 C177 H177 120.0 . . ?
C177 C178 H178 118.2 . . ?
C179 C178 C177 123.7(11) . . ?
C179 C178 H178 118.2 . . ?
C178 C179 C193 120.1(10) . . ?
C180 C179 C178 117.8(10) . . ?
C180 C179 C193 122.1(10) . . ?
C179 C180 H180 119.8 . . ?
C179 C180 C181 120.5(10) . . ?
C181 C180 H180 119.8 . . ?
C168 C181 C176 118.7(10) . . ?
C168 C181 C180 120.0(10) . . ?
C180 C181 C176 121.3(10) . . ?
C183 C182 C171 170.3(12) . . ?
C182 C183 C184 173.2(13) . . ?
C185 C184 C183 122.0(12) . . ?
C185 C184 C192 121.3(12) . . ?
C192 C184 C183 116.6(10) . . ?
C184 C185 H185 121.2 . . ?
C184 C185 C186 117.6(12) . . ?
C186 C185 H185 121.2 . . ?
C185 C186 H186 118.0 . . ?
C185 C186 C187 124.0(12) . . ?
C187 C186 H186 118.0 . . ?
C186 C187 H187 121.9 . . ?
C186 C187 C188 116.2(12) . . ?
C188 C187 H187 121.9 . . ?
C189 C188 C187 120.1(11) . . ?
C192 C188 C187 120.6(12) . . ?
C192 C188 C189 119.3(11) . . ?
C188 C189 H189 120.1 . . ?
C190 C189 C188 119.7(12) . . ?
C190 C189 H189 120.1 . . ?
N7 C190 C189 121.1(11) . . ?
N7 C190 H190 119.5 . . ?
C189 C190 H190 119.5 . . ?
N7 C191 H191 117.5 . . ?
N7 C191 C192 125.0(11) . . ?
C192 C191 H191 117.5 . . ?
C188 C192 C184 120.2(11) . . ?
C188 C192 C191 116.7(11) . . ?
C191 C192 C184 123.0(11) . . ?
C194 C193 C179 172.6(12) . . ?
C193 C194 C195 174.8(12) . . ?
C194 C195 C196 119.5(9) . . ?
C194 C195 C203 122.5(9) . . ?
C196 C195 C203 118.0(9) . . ?
C195 C196 H196 120.1 . . ?
C195 C196 C197 119.8(10) . . ?
C197 C196 H196 120.1 . . ?
C196 C197 H197 118.8 . . ?
C198 C197 C196 122.4(11) . . ?
C198 C197 H197 118.8 . . ?
C197 C198 H198 120.1 . . ?
C197 C198 C199 119.9(10) . . ?
C199 C198 H198 120.1 . . ?
C200 C199 C198 123.3(9) . . ?
C200 C199 C203 117.7(9) . . ?
C203 C199 C198 119.0(9) . . ?
C199 C200 H200 119.6 . . ?
C201 C200 C199 120.9(10) . . ?
C201 C200 H200 119.6 . . ?
N12 C201 C200 123.1(10) . . ?
N12 C201 H201 118.5 . . ?
C200 C201 H201 118.5 . . ?
N12 C202 H202 118.7 . . ?
N12 C202 C203 122.5(9) . . ?
C203 C202 H202 118.7 . . ?
C195 C203 C199 120.9(9) . . ?
C202 C203 C195 121.8(9) . . ?
C202 C203 C199 117.2(9) . . ?
C175 C204 H20A 107.3 . . ?
C175 C204 H20B 107.3 . . ?
C175 C204 C205 120.2(15) . . ?
H20A C204 H20B 106.9 . . ?
C205 C204 H20A 107.3 . . ?
C205 C204 H20B 107.3 . . ?
C204 C205 H20C 107.9 . . ?
C204 C205 H20D 107.9 . . ?
C204 C205 C206 117.7(15) . . ?
H20C C205 H20D 107.2 . . ?
C206 C205 H20C 107.9 . . ?
C206 C205 H20D 107.9 . . ?
C205 C206 H20E 108.7 . . ?
C205 C206 H20F 108.7 . . ?
H20E C206 H20F 107.6 . . ?
C207 C206 C205 114.4(15) . . ?
C207 C206 H20E 108.7 . . ?
C207 C206 H20F 108.7 . . ?
C206 C207 H20G 109.3 . . ?
C206 C207 H20H 109.3 . . ?
C206 C207 C208 111.5(14) . . ?
H20G C207 H20H 108.0 . . ?
C208 C207 H20G 109.3 . . ?
C208 C207 H20H 109.3 . . ?
C207 C208 H20I 109.3 . . ?
C207 C208 H20J 109.3 . . ?
H20I C208 H20J 108.0 . . ?
C209 C208 C207 111.4(14) . . ?
C209 C208 H20I 109.3 . . ?
C209 C208 H20J 109.3 . . ?
C208 C209 H20K 109.5 . . ?
C208 C209 H20L 109.5 . . ?
C208 C209 H20M 109.5 . . ?
H20K C209 H20L 109.5 . . ?
H20K C209 H20M 109.5 . . ?
H20L C209 H20M 109.5 . . ?
C30 C210 C31 121.3(13) . . ?
C30 C210 H210 119.4 . . ?
C31 C210 H210 119.4 . . ?
C122 C223 H22A 109.0 . . ?
C122 C223 H22B 109.0 . . ?
C122 C223 C224 113.0(17) . . ?
H22A C223 H22B 107.8 . . ?
C224 C223 H22A 109.0 . . ?
C224 C223 H22B 109.0 . . ?
C223 C224 H22C 108.4 . . ?
C223 C224 H22D 108.4 . . ?
H22C C224 H22D 107.4 . . ?
C225 C224 C223 116(2) . . ?
C225 C224 H22C 108.4 . . ?
C225 C224 H22D 108.4 . . ?
C224 C225 H22E 109.5 . . ?
C224 C225 H22F 109.5 . . ?
C224 C225 H22G 109.5 . . ?
H22E C225 H22F 109.5 . . ?
H22E C225 H22G 109.5 . . ?
H22F C225 H22G 109.5 . . ?
C162 C263 H26F 107.6 . . ?
C162 C263 H26G 107.6 . . ?
C162 C263 C264 118.9(15) . . ?
H26F C263 H26G 107.0 . . ?
C264 C263 H26F 107.6 . . ?
C264 C263 H26G 107.6 . . ?
C263 C264 H26H 109.0 . . ?
C263 C264 H26I 109.0 . . ?
C263 C264 C265 112.9(13) . . ?
H26H C264 H26I 107.8 . . ?
C265 C264 H26H 109.0 . . ?
C265 C264 H26I 109.0 . . ?
C264 C265 H26J 109.3 . . ?
C264 C265 H26K 109.3 . . ?
H26J C265 H26K 107.9 . . ?
C266 C265 C264 111.7(13) . . ?
C266 C265 H26J 109.3 . . ?
C266 C265 H26K 109.3 . . ?
C265 C266 H26A 107.8 . . ?
C265 C266 H26B 107.8 . . ?
H26A C266 H26B 107.2 . . ?
C267 C266 C265 117.9(16) . . ?
C267 C266 H26A 107.8 . . ?
C267 C266 H26B 107.8 . . ?
C266 C267 H26C 109.5 . . ?
C266 C267 H26D 109.5 . . ?
C266 C267 H26E 109.5 . . ?
H26C C267 H26D 109.5 . . ?
H26C C267 H26E 109.5 . . ?
H26D C267 H26E 109.5 . . ?
C175 C304 H30A 113.0 . . ?
C175 C304 H30B 113.0 . . ?
C175 C304 C305 93.6(19) . . ?
H30A C304 H30B 110.4 . . ?
C305 C304 H30A 113.0 . . ?
C305 C304 H30B 113.0 . . ?
C304 C305 H30C 108.3 . . ?
C304 C305 H30D 108.3 . . ?
C304 C305 C306 116(2) . . ?
H30C C305 H30D 107.4 . . ?
C306 C305 H30C 108.3 . . ?
C306 C305 H30D 108.3 . . ?
C305 C306 H30E 109.1 . . ?
C305 C306 H30F 109.1 . . ?
H30E C306 H30F 107.8 . . ?
C307 C306 C305 112(2) . . ?
C307 C306 H30E 109.1 . . ?
C307 C306 H30F 109.1 . . ?
C306 C307 H30G 109.9 . . ?
C306 C307 H30H 109.9 . . ?
C306 C307 C308 109(2) . . ?
H30G C307 H30H 108.3 . . ?
C308 C307 H30G 109.9 . . ?
C308 C307 H30H 109.9 . . ?
C307 C308 H30I 110.2 . . ?
C307 C308 H30J 110.2 . . ?
C307 C308 C309 108(2) . . ?
H30I C308 H30J 108.5 . . ?
C309 C308 H30I 110.2 . . ?
C309 C308 H30J 110.2 . . ?
C308 C309 H30K 109.5 . . ?
C308 C309 H30L 109.5 . . ?
C308 C309 H30M 109.5 . . ?
H30K C309 H30L 109.5 . . ?
H30K C309 H30M 109.5 . . ?
H30L C309 H30M 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 O1 2.481(7) . ?
La1 O2 2.457(6) . ?
La1 O3 2.403(7) . ?
La1 O4 2.462(6) . ?
La1 O5 2.431(7) . ?
La1 O6 2.706(7) . ?
La1 O7 2.574(7) . ?
La1 O9 2.676(7) . ?
La1 O10 2.647(6) . ?
La1 N1 3.059(10) . ?
Pd1 N9 2.032(8) . ?
Pd1 N10 2.013(9) . ?
Pd1 N11 2.008(8) . ?
Pd1 N12 2.022(8) . ?
Pd2 N3 2.012(11) . ?
Pd2 N5 1.995(9) . ?
Pd2 N6 2.019(11) . ?
Pd2 N7 2.025(9) . ?
O1 C1 1.245(11) . ?
O2 C42 1.260(11) . ?
O3 C84 1.235(11) . ?
O4 C126 1.235(10) . ?
O5 C168 1.269(11) . ?
O6 N1 1.248(12) . ?
O7 N1 1.284(12) . ?
O8 N1 1.213(11) . ?
O9 N2 1.279(10) . ?
O10 N2 1.236(10) . ?
O11 N2 1.216(10) . ?
N3 C23 1.398(14) . ?
N3 C24 1.353(14) . ?
N5 C106 1.367(13) . ?
N5 C107 1.339(13) . ?
N6 C148 1.365(14) . ?
N6 C149 1.324(14) . ?
N7 C190 1.361(14) . ?
N7 C191 1.345(13) . ?
N8 C33 1.388(13) . ?
N8 C34 1.296(12) . ?
N9 C64 1.389(13) . ?
N9 C65 1.307(12) . ?
N10 C117 1.382(12) . ?
N10 C118 1.314(13) . ?
N11 C159 1.375(12) . ?
N11 C160 1.326(12) . ?
N12 C201 1.342(12) . ?
N12 C202 1.340(11) . ?
C1 C2 1.480(14) . ?
C1 C14 1.448(15) . ?
C2 C3 1.379(14) . ?
C2 C7 1.420(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.342(14) . ?
C4 C5 1.419(15) . ?
C4 C15 1.445(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(15) . ?
C7 C8 1.376(15) . ?
C8 C9 1.368(15) . ?
C8 C36 1.498(14) . ?
C9 C10 1.437(15) . ?
C9 C14 1.394(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.308(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(15) . ?
C12 C13 1.382(15) . ?
C12 C26 1.442(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(14) . ?
C15 C16 1.161(15) . ?
C16 C17 1.435(16) . ?
C17 C18 1.349(16) . ?
C17 C25 1.452(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.460(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.294(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.460(18) . ?
C21 C22 1.386(17) . ?
C21 C25 1.469(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.328(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.354(16) . ?
C26 C27 1.193(14) . ?
C27 C28 1.391(16) . ?
C28 C29 1.392(15) . ?
C28 C35 1.421(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.328(16) . ?
C30 H30 0.9500 . ?
C30 C210 1.373(16) . ?
C31 C32 1.372(15) . ?
C31 C35 1.428(15) . ?
C31 C210 1.393(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(15) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.395(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.547(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.508(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.505(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.560(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.422(14) . ?
C42 C55 1.431(15) . ?
C43 C44 1.405(14) . ?
C43 C48 1.430(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(14) . ?
C45 C46 1.360(14) . ?
C45 C56 1.450(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.344(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.438(15) . ?
C48 C49 1.345(16) . ?
C49 C50 1.323(16) . ?
C49 C78 1.512(16) . ?
C50 C51 1.390(16) . ?
C50 C55 1.469(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.344(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.440(17) . ?
C53 C54 1.345(16) . ?
C53 C67 1.441(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(15) . ?
C56 C57 1.182(14) . ?
C57 C58 1.420(16) . ?
C58 C59 1.397(15) . ?
C58 C66 1.429(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.429(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.364(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.444(15) . ?
C62 C63 1.358(15) . ?
C62 C66 1.418(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.362(14) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.392(14) . ?
C67 C68 1.189(17) . ?
C68 C69 1.541(17) . ?
C69 C70 1.3900 . ?
C69 C77 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 C77 1.3900 . ?
C73 C74 1.3900 . ?
C77 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 N4 1.3900 . ?
N4 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.512(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.541(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.478(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.600(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.495(16) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.481(14) . ?
C84 C97 1.442(14) . ?
C85 C86 1.396(13) . ?
C85 C90 1.420(14) . ?
C86 H86 0.9500 . ?
C86 C87 1.325(13) . ?
C87 C88 1.428(15) . ?
C87 C98 1.414(15) . ?
C88 H88 0.9500 . ?
C88 C89 1.352(14) . ?
C89 H89 0.9500 . ?
C89 C90 1.403(13) . ?
C90 C91 1.363(14) . ?
C91 C92 1.381(13) . ?
C91 C120 1.468(14) . ?
C92 C93 1.400(14) . ?
C92 C97 1.429(14) . ?
C93 H93 0.9500 . ?
C93 C94 1.364(14) . ?
C94 H94 0.9500 . ?
C94 C95 1.413(14) . ?
C95 C96 1.345(14) . ?
C95 C109 1.437(14) . ?
C96 H96 0.9500 . ?
C96 C97 1.416(13) . ?
C98 C99 1.210(14) . ?
C99 C100 1.422(15) . ?
C100 C101 1.371(15) . ?
C100 C108 1.406(16) . ?
C101 H101 0.9500 . ?
C101 C102 1.438(16) . ?
C102 H102 0.9500 . ?
C102 C103 1.320(16) . ?
C103 H103 0.9500 . ?
C103 C104 1.378(15) . ?
C104 C105 1.421(16) . ?
C104 C108 1.388(15) . ?
C105 H105 0.9500 . ?
C105 C106 1.363(15) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.415(15) . ?
C109 C110 1.179(13) . ?
C110 C111 1.444(14) . ?
C111 C112 1.383(14) . ?
C111 C119 1.421(15) . ?
C112 H112 0.9500 . ?
C112 C113 1.403(15) . ?
C113 H113 0.9500 . ?
C113 C114 1.365(16) . ?
C114 H114 0.9500 . ?
C114 C115 1.415(15) . ?
C115 C116 1.389(15) . ?
C115 C119 1.413(14) . ?
C116 H116 0.9500 . ?
C116 C117 1.338(14) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.415(14) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.522(13) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.546(13) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C122 C123 1.555(8) . ?
C122 C223 1.548(10) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C123 C124 1.527(10) . ?
C124 H12K 0.9900 . ?
C124 H12L 0.9900 . ?
C124 C125 1.543(10) . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C126 C127 1.490(13) . ?
C126 C139 1.440(13) . ?
C127 C128 1.379(13) . ?
C127 C132 1.435(13) . ?
C128 H128 0.9500 . ?
C128 C129 1.359(13) . ?
C129 C130 1.421(14) . ?
C129 C140 1.390(15) . ?
C130 H130 0.9500 . ?
C130 C131 1.399(15) . ?
C131 H131 0.9500 . ?
C131 C132 1.427(13) . ?
C132 C133 1.350(13) . ?
C133 C134 1.395(13) . ?
C133 C162 1.470(13) . ?
C134 C135 1.396(14) . ?
C134 C139 1.406(13) . ?
C135 H135 0.9500 . ?
C135 C136 1.386(13) . ?
C136 H136 0.9500 . ?
C136 C137 1.437(13) . ?
C137 C138 1.351(13) . ?
C137 C151 1.423(13) . ?
C138 H138 0.9500 . ?
C138 C139 1.426(12) . ?
C140 C141 1.200(14) . ?
C141 C142 1.466(16) . ?
C142 C143 1.336(16) . ?
C142 C150 1.388(16) . ?
C143 H143 0.9500 . ?
C143 C144 1.423(17) . ?
C144 H144 0.9500 . ?
C144 C145 1.323(17) . ?
C145 H145 0.9500 . ?
C145 C146 1.390(17) . ?
C146 C147 1.406(17) . ?
C146 C150 1.401(16) . ?
C147 H147 0.9500 . ?
C147 C148 1.349(17) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C149 C150 1.445(17) . ?
C151 C152 1.194(12) . ?
C152 C153 1.444(13) . ?
C153 C154 1.342(14) . ?
C153 C161 1.427(14) . ?
C154 H154 0.9500 . ?
C154 C155 1.402(14) . ?
C155 H155 0.9500 . ?
C155 C156 1.317(15) . ?
C156 H156 0.9500 . ?
C156 C157 1.424(15) . ?
C157 C158 1.428(15) . ?
C157 C161 1.386(13) . ?
C158 H158 0.9500 . ?
C158 C159 1.366(14) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
C160 C161 1.436(14) . ?
C162 H16A 0.9900 . ?
C162 H16B 0.9900 . ?
C162 H16C 0.9900 . ?
C162 H16D 0.9900 . ?
C162 C163 1.481(15) . ?
C162 C263 1.516(16) . ?
C163 H16E 0.9900 . ?
C163 H16F 0.9900 . ?
C163 C164 1.557(16) . ?
C164 H16G 0.9900 . ?
C164 H16H 0.9900 . ?
C164 C165 1.460(16) . ?
C165 H16I 0.9900 . ?
C165 H16J 0.9900 . ?
C165 C166 1.533(17) . ?
C166 H16K 0.9900 . ?
C166 H16L 0.9900 . ?
C166 C167 1.552(17) . ?
C167 H16M 0.9800 . ?
C167 H16N 0.9800 . ?
C167 H16O 0.9800 . ?
C168 C169 1.450(13) . ?
C168 C181 1.408(14) . ?
C169 C170 1.353(13) . ?
C169 C174 1.451(14) . ?
C170 H170 0.9500 . ?
C170 C171 1.393(14) . ?
C171 C172 1.397(15) . ?
C171 C182 1.431(15) . ?
C172 H172 0.9500 . ?
C172 C173 1.380(15) . ?
C173 H173 0.9500 . ?
C173 C174 1.425(14) . ?
C174 C175 1.375(14) . ?
C175 C176 1.336(14) . ?
C175 C204 1.50(2) . ?
C175 C304 1.507(18) . ?
C176 C177 1.399(15) . ?
C176 C181 1.420(14) . ?
C177 H177 0.9500 . ?
C177 C178 1.377(15) . ?
C178 H178 0.9500 . ?
C178 C179 1.374(14) . ?
C179 C180 1.369(13) . ?
C179 C193 1.449(14) . ?
C180 H180 0.9500 . ?
C180 C181 1.406(13) . ?
C182 C183 1.194(14) . ?
C183 C184 1.443(16) . ?
C184 C185 1.346(14) . ?
C184 C192 1.422(15) . ?
C185 H185 0.9500 . ?
C185 C186 1.397(15) . ?
C186 H186 0.9500 . ?
C186 C187 1.404(16) . ?
C187 H187 0.9500 . ?
C187 C188 1.414(15) . ?
C188 C189 1.436(15) . ?
C188 C192 1.369(15) . ?
C189 H189 0.9500 . ?
C189 C190 1.380(15) . ?
C190 H190 0.9500 . ?
C191 H191 0.9500 . ?
C191 C192 1.407(14) . ?
C193 C194 1.177(12) . ?
C194 C195 1.403(13) . ?
C195 C196 1.415(13) . ?
C195 C203 1.417(13) . ?
C196 H196 0.9500 . ?
C196 C197 1.426(14) . ?
C197 H197 0.9500 . ?
C197 C198 1.338(13) . ?
C198 H198 0.9500 . ?
C198 C199 1.431(13) . ?
C199 C200 1.391(13) . ?
C199 C203 1.425(13) . ?
C200 H200 0.9500 . ?
C200 C201 1.343(13) . ?
C201 H201 0.9500 . ?
C202 H202 0.9500 . ?
C202 C203 1.415(13) . ?
C204 H20A 0.9900 . ?
C204 H20B 0.9900 . ?
C204 C205 1.534(15) . ?
C205 H20C 0.9900 . ?
C205 H20D 0.9900 . ?
C205 C206 1.537(16) . ?
C206 H20E 0.9900 . ?
C206 H20F 0.9900 . ?
C206 C207 1.497(16) . ?
C207 H20G 0.9900 . ?
C207 H20H 0.9900 . ?
C207 C208 1.562(16) . ?
C208 H20I 0.9900 . ?
C208 H20J 0.9900 . ?
C208 C209 1.553(16) . ?
C209 H20K 0.9800 . ?
C209 H20L 0.9800 . ?
C209 H20M 0.9800 . ?
C210 H210 0.9500 . ?
C223 H22A 0.9900 . ?
C223 H22B 0.9900 . ?
C223 C224 1.557(10) . ?
C224 H22C 0.9900 . ?
C224 H22D 0.9900 . ?
C224 C225 1.540(8) . ?
C225 H22E 0.9800 . ?
C225 H22F 0.9800 . ?
C225 H22G 0.9800 . ?
C263 H26F 0.9900 . ?
C263 H26G 0.9900 . ?
C263 C264 1.459(17) . ?
C264 H26H 0.9900 . ?
C264 H26I 0.9900 . ?
C264 C265 1.603(15) . ?
C265 H26J 0.9900 . ?
C265 H26K 0.9900 . ?
C265 C266 1.488(18) . ?
C266 H26A 0.9900 . ?
C266 H26B 0.9900 . ?
C266 C267 1.525(17) . ?
C267 H26C 0.9800 . ?
C267 H26D 0.9800 . ?
C267 H26E 0.9800 . ?
C304 H30A 0.9900 . ?
C304 H30B 0.9900 . ?
C304 C305 1.539(10) . ?
C305 H30C 0.9900 . ?
C305 H30D 0.9900 . ?
C305 C306 1.544(10) . ?
C306 H30E 0.9900 . ?
C306 H30F 0.9900 . ?
C306 C307 1.543(10) . ?
C307 H30G 0.9900 . ?
C307 H30H 0.9900 . ?
C307 C308 1.542(10) . ?
C308 H30I 0.9900 . ?
C308 H30J 0.9900 . ?
C308 C309 1.541(10) . ?
C309 H30K 0.9800 . ?
C309 H30L 0.9800 . ?
C309 H30M 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C1 C2 98.6(13) . . . . ?
La1 O1 C1 C14 -79.9(15) . . . . ?
La1 O4 C126 C127 -93.2(12) . . . . ?
La1 O4 C126 C139 83.8(13) . . . . ?
La1 O5 C168 C169 -85(4) . . . . ?
La1 O5 C168 C181 95(4) . . . . ?
La1 O6 N1 O7 -6.5(11) . . . . ?
La1 O6 N1 O8 174.3(11) . . . . ?
La1 O7 N1 O6 7.0(12) . . . . ?
La1 O7 N1 O8 -173.8(10) . . . . ?
La1 O9 N2 O10 -4.4(9) . . . . ?
La1 O9 N2 O11 174.5(9) . . . . ?
La1 O10 N2 O9 4.4(9) . . . . ?
La1 O10 N2 O11 -174.4(9) . . . . ?
Pd1 N9 C64 C63 177.8(7) . . . . ?
Pd1 N9 C65 C66 -175.3(7) . . . . ?
Pd1 N10 C117 C116 171.7(9) . . . . ?
Pd1 N10 C118 C119 -169.6(8) . . . . ?
Pd1 N11 C159 C158 -161.2(8) . . . . ?
Pd1 N11 C160 C161 160.8(8) . . . . ?
Pd1 N12 C201 C200 -171.3(8) . . . . ?
Pd1 N12 C202 C203 170.7(7) . . . . ?
Pd2 N3 C23 C22 178.7(11) . . . . ?
Pd2 N3 C24 C25 -171.5(10) . . . . ?
Pd2 N5 C106 C105 176.8(10) . . . . ?
Pd2 N5 C107 C108 -178.0(9) . . . . ?
Pd2 N6 C148 C147 175.2(9) . . . . ?
Pd2 N6 C149 C150 -175.2(8) . . . . ?
Pd2 N7 C190 C189 177.8(9) . . . . ?
Pd2 N7 C191 C192 -172.4(8) . . . . ?
O1 C1 C2 C3 -2.3(17) . . . . ?
O1 C1 C2 C7 -176.8(10) . . . . ?
O1 C1 C14 C9 -178.7(11) . . . . ?
O1 C1 C14 C13 0.7(17) . . . . ?
O2 C42 C43 C44 0.6(17) . . . . ?
O2 C42 C43 C48 -179.4(10) . . . . ?
O2 C42 C55 C50 -177.4(10) . . . . ?
O2 C42 C55 C54 2.2(17) . . . . ?
O3 C84 C85 C86 2.7(16) . . . . ?
O3 C84 C85 C90 -176.3(10) . . . . ?
O3 C84 C97 C92 178.7(10) . . . . ?
O3 C84 C97 C96 -0.3(15) . . . . ?
O4 C126 C127 C128 -1.5(15) . . . . ?
O4 C126 C127 C132 176.1(10) . . . . ?
O4 C126 C139 C134 -171.4(10) . . . . ?
O4 C126 C139 C138 3.8(16) . . . . ?
O5 C168 C169 C170 -6.3(15) . . . . ?
O5 C168 C169 C174 175.2(10) . . . . ?
O5 C168 C181 C176 -178.1(10) . . . . ?
O5 C168 C181 C180 -1.3(16) . . . . ?
N3 C24 C25 C17 173.3(11) . . . . ?
N3 C24 C25 C21 -11.3(19) . . . . ?
N5 C107 C108 C100 -179.9(12) . . . . ?
N5 C107 C108 C104 1(2) . . . . ?
N6 C149 C150 C142 176.4(11) . . . . ?
N6 C149 C150 C146 -0.6(18) . . . . ?
N7 C191 C192 C184 173.5(10) . . . . ?
N7 C191 C192 C188 -4.9(17) . . . . ?
N8 C34 C35 C28 175.1(11) . . . . ?
N8 C34 C35 C31 -3.0(18) . . . . ?
N9 C65 C66 C58 174.6(9) . . . . ?
N9 C65 C66 C62 -2.7(15) . . . . ?
N10 C118 C119 C111 177.9(10) . . . . ?
N10 C118 C119 C115 -1.8(16) . . . . ?
N11 C160 C161 C153 179.4(10) . . . . ?
N11 C160 C161 C157 -2.9(15) . . . . ?
N12 C202 C203 C195 -178.0(9) . . . . ?
N12 C202 C203 C199 0.9(15) . . . . ?
C1 C2 C3 C4 -174.0(11) . . . . ?
C1 C2 C7 C6 172.9(11) . . . . ?
C1 C2 C7 C8 -8.2(17) . . . . ?
C2 C1 C14 C9 2.6(16) . . . . ?
C2 C1 C14 C13 -178.0(10) . . . . ?
C2 C3 C4 C5 1.9(18) . . . . ?
C2 C3 C4 C15 -177.1(11) . . . . ?
C2 C7 C8 C9 10.2(18) . . . . ?
C2 C7 C8 C36 -169.6(10) . . . . ?
C3 C2 C7 C6 -1.5(17) . . . . ?
C3 C2 C7 C8 177.5(11) . . . . ?
C3 C4 C5 C6 -3.2(19) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C5 C6 C7 C2 0.2(18) . . . . ?
C5 C6 C7 C8 -178.7(12) . . . . ?
C6 C7 C8 C9 -170.9(12) . . . . ?
C6 C7 C8 C36 9.3(18) . . . . ?
C7 C2 C3 C4 0.3(18) . . . . ?
C7 C8 C9 C10 173.7(11) . . . . ?
C7 C8 C9 C14 -5.5(19) . . . . ?
C7 C8 C36 C37 -92.3(14) . . . . ?
C8 C9 C10 C11 180.0(12) . . . . ?
C8 C9 C14 C1 -1.0(18) . . . . ?
C8 C9 C14 C13 179.6(11) . . . . ?
C8 C36 C37 C38 -164.8(12) . . . . ?
C9 C8 C36 C37 88.0(14) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C9 C14 C1 179.8(10) . . . . ?
C10 C9 C14 C13 0.4(17) . . . . ?
C10 C11 C12 C13 -2.0(18) . . . . ?
C10 C11 C12 C26 179.8(12) . . . . ?
C11 C12 C13 C14 1.5(17) . . . . ?
C12 C13 C14 C1 179.8(11) . . . . ?
C12 C13 C14 C9 -0.8(18) . . . . ?
C14 C1 C2 C3 176.3(10) . . . . ?
C14 C1 C2 C7 1.8(15) . . . . ?
C14 C9 C10 C11 -0.8(18) . . . . ?
C15 C4 C5 C6 175.8(12) . . . . ?
C16 C17 C18 C19 -177.6(12) . . . . ?
C16 C17 C25 C21 177.1(11) . . . . ?
C16 C17 C25 C24 -7.5(18) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C18 C17 C25 C21 -1.2(19) . . . . ?
C18 C17 C25 C24 174.2(12) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 177.7(15) . . . . ?
C19 C20 C21 C25 -2(2) . . . . ?
C20 C21 C22 C23 -179.6(14) . . . . ?
C20 C21 C25 C17 1.6(18) . . . . ?
C20 C21 C25 C24 -174.0(12) . . . . ?
C21 C22 C23 N3 -2(2) . . . . ?
C22 C21 C25 C17 -177.7(12) . . . . ?
C22 C21 C25 C24 6.7(18) . . . . ?
C23 N3 C24 C25 8.5(18) . . . . ?
C24 N3 C23 C22 -1.4(19) . . . . ?
C25 C17 C18 C19 1(2) . . . . ?
C25 C21 C22 C23 0(2) . . . . ?
C26 C12 C13 C14 179.8(10) . . . . ?
C27 C28 C29 C30 -178.5(13) . . . . ?
C27 C28 C35 C31 176.2(12) . . . . ?
C27 C28 C35 C34 -1.9(19) . . . . ?
C28 C29 C30 C210 0(2) . . . . ?
C29 C28 C35 C31 -4.5(19) . . . . ?
C29 C28 C35 C34 177.4(12) . . . . ?
C29 C30 C210 C31 0(2) . . . . ?
C31 C32 C33 N8 -3.5(19) . . . . ?
C32 C31 C35 C28 -175.8(12) . . . . ?
C32 C31 C35 C34 2.4(18) . . . . ?
C32 C31 C210 C30 177.8(13) . . . . ?
C33 N8 C34 C35 0.4(17) . . . . ?
C34 N8 C33 C32 2.9(17) . . . . ?
C35 C28 C29 C30 2(2) . . . . ?
C35 C31 C32 C33 0.8(19) . . . . ?
C35 C31 C210 C30 -3(2) . . . . ?
C36 C8 C9 C10 -6.5(17) . . . . ?
C36 C8 C9 C14 174.3(10) . . . . ?
C36 C37 C38 C39 -80.9(15) . . . . ?
C37 C38 C39 C40 -59.2(19) . . . . ?
C38 C39 C40 C41 -150.8(15) . . . . ?
C42 C43 C44 C45 -177.6(10) . . . . ?
C42 C43 C48 C47 174.9(10) . . . . ?
C42 C43 C48 C49 -5.3(18) . . . . ?
C43 C42 C55 C50 1.0(16) . . . . ?
C43 C42 C55 C54 -179.4(11) . . . . ?
C43 C44 C45 C46 1.3(17) . . . . ?
C43 C44 C45 C56 -178.8(10) . . . . ?
C43 C48 C49 C50 5(2) . . . . ?
C43 C48 C49 C78 -175.3(12) . . . . ?
C44 C43 C48 C47 -5.1(16) . . . . ?
C44 C43 C48 C49 174.7(12) . . . . ?
C44 C45 C46 C47 -2.0(18) . . . . ?
C45 C46 C47 C48 -1.1(19) . . . . ?
C46 C47 C48 C43 4.6(18) . . . . ?
C46 C47 C48 C49 -175.2(13) . . . . ?
C47 C48 C49 C50 -175.2(13) . . . . ?
C47 C48 C49 C78 5(2) . . . . ?
C48 C43 C44 C45 2.5(17) . . . . ?
C48 C49 C50 C51 177.5(14) . . . . ?
C48 C49 C50 C55 -2(2) . . . . ?
C48 C49 C78 C79 -90.5(16) . . . . ?
C49 C50 C51 C52 178.7(15) . . . . ?
C49 C50 C55 C42 -1.3(19) . . . . ?
C49 C50 C55 C54 179.0(12) . . . . ?
C49 C78 C79 C80 174.9(13) . . . . ?
C50 C49 C78 C79 89.2(16) . . . . ?
C50 C51 C52 C53 4(2) . . . . ?
C51 C50 C55 C42 179.3(11) . . . . ?
C51 C50 C55 C54 -0.3(18) . . . . ?
C51 C52 C53 C54 -3(2) . . . . ?
C51 C52 C53 C67 -177.5(14) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C42 -179.0(12) . . . . ?
C53 C54 C55 C50 0.6(19) . . . . ?
C55 C42 C43 C44 -177.8(10) . . . . ?
C55 C42 C43 C48 2.2(16) . . . . ?
C55 C50 C51 C52 -2(2) . . . . ?
C56 C45 C46 C47 178.1(11) . . . . ?
C57 C58 C59 C60 -179.5(11) . . . . ?
C57 C58 C66 C62 175.5(10) . . . . ?
C57 C58 C66 C65 -1.8(16) . . . . ?
C58 C59 C60 C61 2.9(19) . . . . ?
C59 C58 C66 C62 -3.8(16) . . . . ?
C59 C58 C66 C65 179.0(10) . . . . ?
C59 C60 C61 C62 -1.3(18) . . . . ?
C60 C61 C62 C63 178.5(11) . . . . ?
C60 C61 C62 C66 -2.7(17) . . . . ?
C61 C62 C63 C64 179.9(10) . . . . ?
C61 C62 C66 C58 5.3(16) . . . . ?
C61 C62 C66 C65 -177.4(9) . . . . ?
C62 C63 C64 N9 -2.6(15) . . . . ?
C63 C62 C66 C58 -175.8(10) . . . . ?
C63 C62 C66 C65 1.4(15) . . . . ?
C64 N9 C65 C66 1.3(14) . . . . ?
C65 N9 C64 C63 1.3(14) . . . . ?
C66 C58 C59 C60 -0.3(17) . . . . ?
C66 C62 C63 C64 1.1(16) . . . . ?
C67 C53 C54 C55 175.2(12) . . . . ?
C67 C68 C69 C70 2(7) . . . . ?
C67 C68 C69 C77 -177(6) . . . . ?
C68 C69 C70 C71 -178.9(10) . . . . ?
C68 C69 C77 C73 179.1(8) . . . . ?
C68 C69 C77 C76 -0.9(8) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C69 C77 C76 N4 180.0 . . . . ?
C70 C69 C77 C73 0.0 . . . . ?
C70 C69 C77 C76 180.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C77 0.0 . . . . ?
C71 C72 C73 C74 180.0 . . . . ?
C72 C73 C77 C69 0.0 . . . . ?
C72 C73 C77 C76 180.0 . . . . ?
C72 C73 C74 C75 180.0 . . . . ?
C73 C77 C76 N4 0.0 . . . . ?
C77 C69 C70 C71 0.0 . . . . ?
C77 C73 C74 C75 0.0 . . . . ?
C77 C76 N4 C75 0.0 . . . . ?
C76 N4 C75 C74 0.0 . . . . ?
N4 C75 C74 C73 0.0 . . . . ?
C74 C73 C77 C69 180.0 . . . . ?
C74 C73 C77 C76 0.0 . . . . ?
C78 C49 C50 C51 -2(2) . . . . ?
C78 C49 C50 C55 178.6(12) . . . . ?
C78 C79 C80 C81 70(2) . . . . ?
C79 C80 C81 C82 172.6(17) . . . . ?
C80 C81 C82 C83 177(2) . . . . ?
C84 C85 C86 C87 -176.4(10) . . . . ?
C84 C85 C90 C89 177.2(9) . . . . ?
C84 C85 C90 C91 -1.9(16) . . . . ?
C85 C84 C97 C92 -2.9(14) . . . . ?
C85 C84 C97 C96 178.0(9) . . . . ?
C85 C86 C87 C88 -1.2(16) . . . . ?
C85 C86 C87 C98 -173.1(11) . . . . ?
C85 C90 C91 C92 -4.4(16) . . . . ?
C85 C90 C91 C120 176.9(10) . . . . ?
C86 C85 C90 C89 -1.9(15) . . . . ?
C86 C85 C90 C91 179.0(10) . . . . ?
C86 C87 C88 C89 -1.0(17) . . . . ?
C87 C88 C89 C90 1.6(17) . . . . ?
C88 C89 C90 C85 -0.2(16) . . . . ?
C88 C89 C90 C91 178.9(10) . . . . ?
C89 C90 C91 C92 176.6(10) . . . . ?
C89 C90 C91 C120 -2.2(16) . . . . ?
C90 C85 C86 C87 2.6(17) . . . . ?
C90 C91 C92 C93 -171.7(11) . . . . ?
C90 C91 C92 C97 6.8(16) . . . . ?
C90 C91 C120 C121 91.4(13) . . . . ?
C91 C92 C93 C94 -176.9(11) . . . . ?
C91 C92 C97 C84 -2.9(16) . . . . ?
C91 C92 C97 C96 176.1(10) . . . . ?
C91 C120 C121 C122 165.8(11) . . . . ?
C92 C91 C120 C121 -87.4(13) . . . . ?
C92 C93 C94 C95 -4.2(18) . . . . ?
C93 C92 C97 C84 175.7(10) . . . . ?
C93 C92 C97 C96 -5.3(15) . . . . ?
C93 C94 C95 C96 4.6(17) . . . . ?
C93 C94 C95 C109 -176.2(10) . . . . ?
C94 C95 C96 C97 -5.6(16) . . . . ?
C95 C96 C97 C84 -174.9(10) . . . . ?
C95 C96 C97 C92 6.1(16) . . . . ?
C97 C84 C85 C86 -175.6(9) . . . . ?
C97 C84 C85 C90 5.3(14) . . . . ?
C97 C92 C93 C94 4.5(17) . . . . ?
C98 C87 C88 C89 171.2(11) . . . . ?
C99 C100 C101 C102 -176.0(12) . . . . ?
C99 C100 C108 C104 175.4(12) . . . . ?
C99 C100 C108 C107 -3(2) . . . . ?
C100 C101 C102 C103 1(2) . . . . ?
C101 C100 C108 C104 -2(2) . . . . ?
C101 C100 C108 C107 179.5(12) . . . . ?
C101 C102 C103 C104 -2(2) . . . . ?
C102 C103 C104 C105 -177.9(14) . . . . ?
C102 C103 C104 C108 2(2) . . . . ?
C103 C104 C105 C106 179.9(13) . . . . ?
C103 C104 C108 C100 0(2) . . . . ?
C103 C104 C108 C107 178.9(13) . . . . ?
C104 C105 C106 N5 1(2) . . . . ?
C105 C104 C108 C100 -179.8(12) . . . . ?
C105 C104 C108 C107 -1.2(19) . . . . ?
C106 N5 C107 C108 -0.4(19) . . . . ?
C107 N5 C106 C105 -1.0(19) . . . . ?
C108 C100 C101 C102 2(2) . . . . ?
C108 C104 C105 C106 0(2) . . . . ?
C109 C95 C96 C97 175.2(10) . . . . ?
C110 C111 C112 C113 -175.8(11) . . . . ?
C110 C111 C119 C115 173.0(10) . . . . ?
C110 C111 C119 C118 -6.8(17) . . . . ?
C111 C112 C113 C114 4(2) . . . . ?
C112 C111 C119 C115 -1.5(17) . . . . ?
C112 C111 C119 C118 178.7(10) . . . . ?
C112 C113 C114 C115 -4(2) . . . . ?
C113 C114 C115 C116 179.1(12) . . . . ?
C113 C114 C115 C119 1.6(19) . . . . ?
C114 C115 C116 C117 -179.7(12) . . . . ?
C114 C115 C119 C111 1.3(17) . . . . ?
C114 C115 C119 C118 -179.0(11) . . . . ?
C115 C116 C117 N10 -0.8(18) . . . . ?
C116 C115 C119 C111 -176.3(11) . . . . ?
C116 C115 C119 C118 3.4(16) . . . . ?
C117 N10 C118 C119 -1.2(15) . . . . ?
C118 N10 C117 C116 2.6(16) . . . . ?
C119 C111 C112 C113 -1.1(18) . . . . ?
C119 C115 C116 C117 -2.2(18) . . . . ?
C120 C91 C92 C93 7.1(16) . . . . ?
C120 C91 C92 C97 -174.4(10) . . . . ?
C120 C121 C122 C123 -172.5(16) . . . . ?
C120 C121 C122 C223 -28(3) . . . . ?
C121 C122 C123 C124 172(2) . . . . ?
C121 C122 C223 C224 169(2) . . . . ?
C122 C123 C124 C125 -172(2) . . . . ?
C122 C223 C224 C225 159(3) . . . . ?
C126 C127 C128 C129 176.8(10) . . . . ?
C126 C127 C132 C131 179.1(9) . . . . ?
C126 C127 C132 C133 -1.8(16) . . . . ?
C127 C126 C139 C134 5.7(15) . . . . ?
C127 C126 C139 C138 -179.1(9) . . . . ?
C127 C128 C129 C130 4.1(17) . . . . ?
C127 C128 C129 C140 -173.8(11) . . . . ?
C127 C132 C133 C134 0.4(17) . . . . ?
C127 C132 C133 C162 -176.9(10) . . . . ?
C128 C127 C132 C131 -3.5(16) . . . . ?
C128 C127 C132 C133 175.6(11) . . . . ?
C128 C129 C130 C131 -3.6(18) . . . . ?
C129 C130 C131 C132 -0.6(18) . . . . ?
C130 C131 C132 C127 3.9(16) . . . . ?
C130 C131 C132 C133 -175.2(11) . . . . ?
C131 C132 C133 C134 179.5(10) . . . . ?
C131 C132 C133 C162 2.2(17) . . . . ?
C132 C127 C128 C129 -0.6(17) . . . . ?
C132 C133 C134 C135 -172.1(11) . . . . ?
C132 C133 C134 C139 4.2(17) . . . . ?
C132 C133 C162 C163 -107.0(14) . . . . ?
C132 C133 C162 C263 -85.4(16) . . . . ?
C133 C134 C135 C136 178.8(10) . . . . ?
C133 C134 C139 C126 -7.4(16) . . . . ?
C133 C134 C139 C138 177.5(10) . . . . ?
C133 C162 C163 C164 61.1(19) . . . . ?
C133 C162 C263 C264 -56(3) . . . . ?
C134 C133 C162 C163 75.7(15) . . . . ?
C134 C133 C162 C263 97.3(15) . . . . ?
C134 C135 C136 C137 1.1(16) . . . . ?
C135 C134 C139 C126 169.0(10) . . . . ?
C135 C134 C139 C138 -6.1(15) . . . . ?
C135 C136 C137 C138 -1.0(16) . . . . ?
C135 C136 C137 C151 -179.5(10) . . . . ?
C136 C137 C138 C139 -2.8(16) . . . . ?
C137 C138 C139 C126 -168.9(10) . . . . ?
C137 C138 C139 C134 6.4(16) . . . . ?
C139 C126 C127 C128 -178.8(10) . . . . ?
C139 C126 C127 C132 -1.2(14) . . . . ?
C139 C134 C135 C136 2.5(16) . . . . ?
C140 C129 C130 C131 174.4(11) . . . . ?
C141 C142 C143 C144 176.3(11) . . . . ?
C141 C142 C150 C146 -179.1(11) . . . . ?
C141 C142 C150 C149 4.0(18) . . . . ?
C142 C143 C144 C145 5(2) . . . . ?
C143 C142 C150 C146 0.4(19) . . . . ?
C143 C142 C150 C149 -176.5(11) . . . . ?
C143 C144 C145 C146 -4(2) . . . . ?
C144 C145 C146 C147 -179.5(13) . . . . ?
C144 C145 C146 C150 1(2) . . . . ?
C145 C146 C147 C148 -177.7(13) . . . . ?
C145 C146 C150 C142 0.6(19) . . . . ?
C145 C146 C150 C149 177.7(11) . . . . ?
C146 C147 C148 N6 1(2) . . . . ?
C147 C146 C150 C142 -178.6(11) . . . . ?
C147 C146 C150 C149 -1.5(17) . . . . ?
C148 N6 C149 C150 2.8(17) . . . . ?
C149 N6 C148 C147 -2.8(17) . . . . ?
C150 C142 C143 C144 -3.2(19) . . . . ?
C150 C146 C147 C148 1(2) . . . . ?
C151 C137 C138 C139 175.8(9) . . . . ?
C152 C153 C154 C155 -175.9(10) . . . . ?
C152 C153 C161 C157 171.8(10) . . . . ?
C152 C153 C161 C160 -10.5(16) . . . . ?
C153 C154 C155 C156 3.8(19) . . . . ?
C154 C153 C161 C157 -6.1(15) . . . . ?
C154 C153 C161 C160 171.5(10) . . . . ?
C154 C155 C156 C157 -5.2(18) . . . . ?
C155 C156 C157 C158 178.1(11) . . . . ?
C155 C156 C157 C161 1.0(17) . . . . ?
C156 C157 C158 C159 173.9(11) . . . . ?
C156 C157 C161 C153 4.7(16) . . . . ?
C156 C157 C161 C160 -173.1(10) . . . . ?
C157 C158 C159 N11 0.6(17) . . . . ?
C158 C157 C161 C153 -172.5(10) . . . . ?
C158 C157 C161 C160 9.6(15) . . . . ?
C159 N11 C160 C161 -5.4(15) . . . . ?
C160 N11 C159 C158 6.4(15) . . . . ?
C161 C153 C154 C155 2.1(17) . . . . ?
C161 C157 C158 C159 -8.9(16) . . . . ?
C162 C133 C134 C135 5.2(16) . . . . ?
C162 C133 C134 C139 -178.5(10) . . . . ?
C162 C163 C164 C165 -76(2) . . . . ?
C162 C263 C264 C265 172(2) . . . . ?
C163 C164 C165 C166 -59(3) . . . . ?
C164 C165 C166 C167 -171(2) . . . . ?
C168 C169 C170 C171 -176.2(10) . . . . ?
C168 C169 C174 C173 -178.0(10) . . . . ?
C168 C169 C174 C175 4.3(17) . . . . ?
C169 C168 C181 C176 1.8(16) . . . . ?
C169 C168 C181 C180 178.6(9) . . . . ?
C169 C170 C171 C172 -8.8(17) . . . . ?
C169 C170 C171 C182 173.6(10) . . . . ?
C169 C174 C175 C176 -0.9(19) . . . . ?
C169 C174 C175 C204 -165.6(12) . . . . ?
C169 C174 C175 C304 157.9(16) . . . . ?
C170 C169 C174 C173 3.5(17) . . . . ?
C170 C169 C174 C175 -174.2(11) . . . . ?
C170 C171 C172 C173 10.1(18) . . . . ?
C171 C172 C173 C174 -4.6(19) . . . . ?
C172 C173 C174 C169 -2.3(17) . . . . ?
C172 C173 C174 C175 175.3(12) . . . . ?
C173 C174 C175 C176 -178.4(12) . . . . ?
C173 C174 C175 C204 16.9(19) . . . . ?
C173 C174 C175 C304 -20(2) . . . . ?
C174 C169 C170 C171 2.2(17) . . . . ?
C174 C175 C176 C177 174.8(12) . . . . ?
C174 C175 C176 C181 -2(2) . . . . ?
C174 C175 C204 C205 80(2) . . . . ?
C174 C175 C304 C305 121(2) . . . . ?
C175 C176 C177 C178 177.4(12) . . . . ?
C175 C176 C181 C168 1.7(18) . . . . ?
C175 C176 C181 C180 -175.0(11) . . . . ?
C175 C204 C205 C206 76(2) . . . . ?
C175 C304 C305 C306 -40(4) . . . . ?
C176 C175 C204 C205 -84.8(19) . . . . ?
C176 C175 C304 C305 -79(2) . . . . ?
C176 C177 C178 C179 0(2) . . . . ?
C177 C176 C181 C168 -175.4(11) . . . . ?
C177 C176 C181 C180 7.8(17) . . . . ?
C177 C178 C179 C180 2.6(19) . . . . ?
C177 C178 C179 C193 -179.9(11) . . . . ?
C178 C179 C180 C181 -0.2(16) . . . . ?
C179 C180 C181 C168 178.1(10) . . . . ?
C179 C180 C181 C176 -5.2(17) . . . . ?
C181 C168 C169 C170 173.8(10) . . . . ?
C181 C168 C169 C174 -4.7(15) . . . . ?
C181 C176 C177 C178 -5.4(18) . . . . ?
C182 C171 C172 C173 -172.5(11) . . . . ?
C183 C184 C185 C186 -179.6(11) . . . . ?
C183 C184 C192 C188 177.8(10) . . . . ?
C183 C184 C192 C191 -0.5(16) . . . . ?
C184 C185 C186 C187 0.7(19) . . . . ?
C185 C184 C192 C188 -2.1(18) . . . . ?
C185 C184 C192 C191 179.6(11) . . . . ?
C185 C186 C187 C188 0.1(19) . . . . ?
C186 C187 C188 C189 176.5(11) . . . . ?
C186 C187 C188 C192 -1.9(18) . . . . ?
C187 C188 C189 C190 -176.2(11) . . . . ?
C187 C188 C192 C184 2.9(18) . . . . ?
C187 C188 C192 C191 -178.7(10) . . . . ?
C188 C189 C190 N7 -5.9(18) . . . . ?
C189 C188 C192 C184 -175.6(10) . . . . ?
C189 C188 C192 C191 2.9(17) . . . . ?
C190 N7 C191 C192 1.4(16) . . . . ?
C191 N7 C190 C189 4.1(16) . . . . ?
C192 C184 C185 C186 0.3(18) . . . . ?
C192 C188 C189 C190 2.2(18) . . . . ?
C193 C179 C180 C181 -177.6(10) . . . . ?
C194 C195 C196 C197 -177.7(10) . . . . ?
C194 C195 C203 C199 178.8(10) . . . . ?
C194 C195 C203 C202 -2.3(16) . . . . ?
C195 C196 C197 C198 -1.2(17) . . . . ?
C196 C195 C203 C199 -1.3(15) . . . . ?
C196 C195 C203 C202 177.6(9) . . . . ?
C196 C197 C198 C199 -1.1(17) . . . . ?
C197 C198 C199 C200 -177.4(10) . . . . ?
C197 C198 C199 C203 2.2(16) . . . . ?
C198 C199 C200 C201 180.0(10) . . . . ?
C198 C199 C203 C195 -1.0(15) . . . . ?
C198 C199 C203 C202 -179.9(9) . . . . ?
C199 C200 C201 N12 -1.1(16) . . . . ?
C200 C199 C203 C195 178.7(9) . . . . ?
C200 C199 C203 C202 -0.3(14) . . . . ?
C201 N12 C202 C203 -1.6(14) . . . . ?
C202 N12 C201 C200 1.7(15) . . . . ?
C203 C195 C196 C197 2.4(15) . . . . ?
C203 C199 C200 C201 0.4(15) . . . . ?
C204 C175 C176 C177 -21(2) . . . . ?
C204 C175 C176 C181 162.2(12) . . . . ?
C204 C205 C206 C207 -86(2) . . . . ?
C205 C206 C207 C208 168.7(16) . . . . ?
C206 C207 C208 C209 -176.2(17) . . . . ?
C210 C31 C32 C33 -179.7(13) . . . . ?
C210 C31 C35 C28 4.7(19) . . . . ?
C210 C31 C35 C34 -177.1(12) . . . . ?
C263 C264 C265 C266 -52(4) . . . . ?
C264 C265 C266 C267 171(3) . . . . ?
C304 C175 C176 C177 16(2) . . . . ?
C304 C175 C176 C181 -160.6(15) . . . . ?
C304 C305 C306 C307 173(3) . . . . ?
C305 C306 C307 C308 -66(4) . . . . ?
C306 C307 C308 C309 -59(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 0.0000 0.0149 -0.0491 -0.0257
-0.0000 1.0000 -0.0000 -0.0149 0.0491 0.0257
1.0000 -1.0000 0.0000 -0.0394 -0.0307 -0.0284
-1.0000 1.0000 -0.0000 0.0394 0.0307 0.0284
0.0000 0.0000 -1.0000 -0.0096 -0.0227 0.0378
-0.0000 -0.0000 1.0000 0.0096 0.0227 -0.0378
1.0000 0.0000 -0.0000 -0.0543 0.0184 -0.0027
-1.0000 -0.0000 0.0000 0.0543 -0.0184 0.0027
-1.0000 1.0000 -2.0000 0.0202 -0.0147 0.1040
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 0.095 -0.219 0.000 2745.8 576.8 ?
2 0.000 0.000 0.237 13.9 0.9 ?
3 0.000 0.000 0.500 1851.8 368.5 ?
4 0.000 0.000 0.763 13.9 0.0 ?
5 0.148 0.724 0.466 53.7 43.4 ?
6 0.149 0.607 0.771 14.8 0.0 ?
7 0.276 0.424 0.466 53.7 43.4 ?
8 0.333 0.667 0.393 121.1 10.9 ?
9 0.333 0.667 0.205 48.2 48.6 ?
10 0.333 0.667 0.714 9.7 0.0 ?
11 0.424 0.148 0.534 53.7 45.9 ?
12 0.393 0.542 0.771 14.8 0.0 ?
13 0.458 0.851 0.771 14.8 0.0 ?
14 0.576 0.852 0.466 53.7 43.4 ?
15 0.542 0.149 0.229 14.8 0.0 ?
16 0.667 0.333 0.607 121.1 1.1 ?
17 0.607 0.458 0.229 14.8 0.0 ?
18 0.667 0.333 0.795 48.2 48.0 ?
19 0.667 0.333 0.286 9.7 0.2 ?
20 0.724 0.576 0.534 53.7 45.9 ?
21 0.852 0.276 0.534 53.7 45.9 ?
22 0.851 0.393 0.229 14.8 0.0 ?
