#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:42:55 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706617.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_7706617
loop_
_publ_author_name
'Zhang, Jianfeng'
'Wenzel, Marco'
'Schnaars, Kathleen'
'Hennersdorf, Felix'
'Schwedtmann, Kai'
'März, Juliane'
'Rossberg, André'
'Kaden, Peter'
'Kraus, Florian'
'Stumpf, Thorsten'
'Weigand, Jan J.'
_publ_section_title
;
 Coordination of trivalent lanthanum and cerium, and tetravalent cerium
 and actinides (An = Th(IV), U(IV), Np(IV)) by a 4-phosphoryl
 1H-pyrazol-5-olate ligand in solution and the solid state.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3550
_journal_page_last               3558
_journal_paper_doi               10.1039/d1dt00365h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C68 H96 N8 O16 P4 U'
_chemical_formula_sum            'C68 H96 N8 O16 P4 U'
_chemical_formula_weight         1643.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-02 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.1117(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.05395(19)
_cell_length_b                   13.02519(5)
_cell_length_c                   36.6159(2)
_cell_measurement_reflns_used    103494
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3640
_cell_measurement_theta_min      2.5990
_cell_volume                     15000.87(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  14.00   0.50    4.00    --  -38.50  98.00 -92.00  136
  2  ω     35.00  81.00   0.50    4.00    --   42.50 -98.00 160.00   92
  3  ω     77.00 106.00   0.50   16.00    --  111.00 -98.00 160.00   58
  4  ω    104.00 156.00   0.50   16.00    --  111.00  98.00 -92.00  104
  5  ω   -116.00  -3.00   0.50    4.00    --  -38.50 -19.00 150.00  226
  6  ω    -27.00  65.00   0.50    4.00    --   42.50 -38.00  60.00  184
  7  ω     24.00 107.00   0.50    4.00    --   42.50  57.00  30.00  166
  8  ω     53.00  98.00   0.50    4.00    --   42.50-125.00  60.00   90
  9  ω     41.00 135.00   0.50   16.00    --  111.00 -61.00  60.00  188
 10  ω     47.00  74.00   0.50   16.00    --  111.00 -30.00 -90.00   54
 11  ω     99.00 132.00   0.50   16.00    --  111.00 125.00 -30.00   66
 12  ω     85.00 112.00   0.50   16.00    --  111.00-125.00 150.00   54
 13  ω     50.00  80.00   0.50   16.00    --  111.00-125.00 -60.00   60
 14  ω     30.00 107.00   0.50   16.00    --  111.00 -94.00 -60.00  154
 15  ω     39.00 107.00   0.50   16.00    --  111.00 -94.00-150.00  136
 16  ω     94.00 178.00   0.50   16.00    --  111.00  30.00  90.00  168
 17  ω     32.00 107.00   0.50   16.00    --  111.00 -94.00   0.00  150
 18  ω     97.00 148.00   0.50   16.00    --  111.00 125.00   0.00  102
 19  ω     45.00  70.00   0.50   16.00    --  111.00-125.00 150.00   50
 20  ω     71.00 105.00   0.50   16.00    --  111.00 -94.00-180.00   68
 21  ω     39.00  66.00   0.50   16.00    --  111.00 -94.00-180.00   54
 22  ω     50.00  77.00   0.50   16.00    --  111.00 -94.00  30.00   54
 23  ω     80.00 107.00   0.50   16.00    --  111.00 -94.00  30.00   54
 24  ω     30.00  74.00   0.50   16.00    --  111.00 -94.00 -30.00   88
 25  ω     77.00 104.00   0.50   16.00    --  111.00  15.00-120.00   54
 26  ω    124.00 167.00   0.50   16.00    --  111.00  15.00-120.00   86
 27  ω     77.00 135.00   0.50   16.00    --  111.00 -30.00 -90.00  116
 28  ω     48.00  77.00   0.50   16.00    --  111.00-125.00 120.00   58
 29  ω     46.00  73.00   0.50   16.00    --  111.00 -94.00  60.00   54
 30  ω     74.00 107.00   0.50   16.00    --  111.00 -94.00  60.00   66
 31  ω    106.00 136.00   0.50   16.00    --  111.00  30.00 120.00   60
 32  ω    150.00 178.00   0.50   16.00    --  111.00  30.00 120.00   56
 33  ω     90.00 178.00   0.50   16.00    --  111.00  45.00 150.00  176
 34  ω     72.00 107.00   0.50   16.00    --  111.00 -99.00 -18.78   70
 35  ω     35.00 106.00   0.50   16.00    --  111.00 -94.00-120.00  142
 36  ω    107.00 132.00   0.50   16.00    --  111.00 125.00  30.00   50
 37  ω    141.00 166.00   0.50   16.00    --  111.00 125.00  30.00   50
 38  ω     68.00  93.00   0.50   16.00    --  111.00-125.00-180.00   50
 39  ω    108.00 137.00   0.50   16.00    --  111.00 -61.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0194494000
_diffrn_orient_matrix_UB_12      -0.0322021000
_diffrn_orient_matrix_UB_13      -0.0335906000
_diffrn_orient_matrix_UB_21      -0.0448567000
_diffrn_orient_matrix_UB_22      -0.0218524000
_diffrn_orient_matrix_UB_23      -0.0226140000
_diffrn_orient_matrix_UB_31      -0.0031623000
_diffrn_orient_matrix_UB_32      0.1116398000
_diffrn_orient_matrix_UB_33      -0.0141217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            170311
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.937
_diffrn_reflns_theta_min         2.459
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.463
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.097
_refine_diff_density_max         3.751
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1794
_refine_ls_number_reflns         31455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0655P)²+127.0598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30867
_reflns_number_total             31455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00365h2.cif
_cod_data_source_block           jjw1252
_cod_depositor_comments
'Adding full bibliography for 7706609--7706617.cif.'
_cod_original_cell_volume        15000.89(14)
_cod_database_code               7706617
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C68H96N8O16P4U
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.531
_shelx_estimated_absorpt_t_min   0.149
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12A(H12A), C15A(H15A), C29A(H29A), C32A(H32A), C46A(H46A), C49A(H49A),
 C63A(H63A), C66A(H66A), C12B(H12B), C15B(H15B), C29B(H29B), C32B(H32B),
 C46B(H46B), C49B(H49B), C63B(H63B), C66B(H66B)
2.b Me refined with riding coordinates:
 C38A(H38A,H38B,H38C)
2.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C23A(H23A), C24A(H24A), C26A(H26A),
 C27A(H27A), C40A(H40A), C41A(H41A), C43A(H43A), C44A(H44A), C57A(H57A),
 C58A(H58A), C60A(H60A), C61A(H61A), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B),
 C23B(H23B), C24B(H24B), C26B(H26B), C27B(H27B), C40B(H40B), C41B(H41B),
 C43B(H43B), C44B(H44B), C57B(H57B), C58B(H58B), C60B(H60B), C61B(H61B)
2.d Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C11A(H11A,H11B,H11C), C13A(H13A,H13B,H13C), C14A(H14A,
 H14B,H14C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C21A(H21A,H21B,H21C),
 C28A(H28A,H28B,H28C), C30A(H30A,H30B,H30C), C31A(H31A,H31B,H31C), C33A(H33A,
 H33B,H33C), C34A(H34A,H34B,H34C), C45A(H45A,H45B,H45C), C47A(H47A,H47B,H47C),
 C48A(H48A,H48B,H48C), C50A(H50A,H50B,H50C), C51A(H51A,H51B,H51C), C55A(H55A,
 H55B,H55C), C62A(H62A,H62B,H62C), C64A(H64A,H64B,H64C), C65A(H65A,H65B,H65C),
 C67A(H67A,H67B,H67C), C68A(H68A,H68B,H68C), C4B(H4BA,H4BB,H4BC), C11B(H11D,
 H11E,H11F), C13B(H13D,H13E,H13F), C14B(H14E,H14F,H14D), C16B(H16D,H16E,H16F),
 C17B(H17D,H17E,H17F), C21B(H21E,H21D,H21F), C28B(H28D,H28E,H28F), C30B(H30D,
 H30E,H30F), C31B(H31D,H31E,H31F), C33B(H33D,H33E,H33F), C34B(H34F,H34D,H34E),
 C38B(H38D,H38E,H38F), C45B(H45D,H45E,H45F), C47B(H47D,H47E,H47F), C48B(H48D,
 H48E,H48F), C50B(H50D,H50E,H50F), C51B(H51D,H51E,H51F), C55B(H55D,H55E,H55F),
 C62B(H62E,H62F,H62D), C64B(H64E,H64F,H64D), C65B(H65D,H65E,H65F), C67B(H67E,
 H67F,H67D), C68B(H68E,H68D,H68F)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.627
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1A U 0.82011(2) 0.25415(2) 0.43161(2) 0.01868(6) Uani 1 1 d . . . . .
P1A P 0.72939(5) 0.29303(12) 0.48133(4) 0.0238(3) Uani 1 1 d . . . . .
P2A P 0.78237(5) 0.21951(12) 0.32954(4) 0.0221(3) Uani 1 1 d . . . . .
P3A P 0.91081(5) 0.07741(12) 0.43001(4) 0.0218(3) Uani 1 1 d . . . . .
P4A P 0.87317(5) 0.43810(12) 0.50300(4) 0.0222(3) Uani 1 1 d . . . . .
O1A O 0.77418(13) 0.3861(3) 0.41693(12) 0.0240(9) Uani 1 1 d . . . . .
O2A O 0.76551(14) 0.2370(3) 0.46944(13) 0.0260(9) Uani 1 1 d . . . . .
O3A O 0.68728(15) 0.2299(4) 0.47735(13) 0.0296(10) Uani 1 1 d . . . . .
O4A O 0.73558(14) 0.3151(4) 0.52427(13) 0.0291(10) Uani 1 1 d . . . . .
O5A O 0.77841(14) 0.1188(3) 0.40822(12) 0.0229(8) Uani 1 1 d . . . . .
O6A O 0.80733(14) 0.2680(3) 0.36457(12) 0.0247(9) Uani 1 1 d . . . . .
O7A O 0.75405(15) 0.2986(3) 0.30347(12) 0.0271(9) Uani 1 1 d . . . . .
O8A O 0.81038(15) 0.1746(4) 0.30279(13) 0.0289(10) Uani 1 1 d . . . . .
O9A O 0.84313(14) 0.1387(3) 0.47877(12) 0.0250(9) Uani 1 1 d . . . . .
O10A O 0.87729(13) 0.1570(3) 0.41602(12) 0.0220(8) Uani 1 1 d . . . . .
O11A O 0.91067(14) -0.0154(3) 0.40245(13) 0.0261(9) Uani 1 1 d . . . . .
O12A O 0.95703(14) 0.1196(4) 0.43339(12) 0.0274(9) Uani 1 1 d . . . . .
O13A O 0.86682(14) 0.3802(3) 0.41664(12) 0.0252(9) Uani 1 1 d . . . . .
O14A O 0.84215(14) 0.3563(3) 0.48623(12) 0.0248(9) Uani 1 1 d . . . . .
O15A O 0.89865(14) 0.4103(3) 0.54259(12) 0.0256(9) Uani 1 1 d . . . . .
O16A O 0.85113(14) 0.5392(3) 0.51375(12) 0.0264(9) Uani 1 1 d . . . . .
N1A N 0.73075(17) 0.5313(4) 0.41711(15) 0.0246(11) Uani 1 1 d . . . . .
N2A N 0.69738(17) 0.5627(4) 0.43375(16) 0.0278(11) Uani 1 1 d . . . . .
N3A N 0.72730(17) 0.0039(4) 0.37582(15) 0.0245(10) Uani 1 1 d . . . . .
N4A N 0.70576(19) -0.0137(4) 0.33993(16) 0.0296(12) Uani 1 1 d . . . . .
N5A N 0.86650(16) -0.0053(4) 0.51565(14) 0.0229(10) Uani 1 1 d . . . . .
N6A N 0.89912(17) -0.0782(4) 0.51977(16) 0.0283(11) Uani 1 1 d . . . . .
N7A N 0.92139(16) 0.5047(4) 0.41753(15) 0.0224(10) Uani 1 1 d . . . . .
N8A N 0.94874(17) 0.5634(4) 0.44328(15) 0.0268(11) Uani 1 1 d . . . . .
C1A C 0.7448(2) 0.4354(5) 0.42978(17) 0.0227(12) Uani 1 1 d . . . . .
C2A C 0.7215(2) 0.4072(5) 0.45687(18) 0.0253(13) Uani 1 1 d . . . . .
C3A C 0.6918(2) 0.4897(5) 0.45683(19) 0.0278(13) Uani 1 1 d . . . . .
C4A C 0.6567(2) 0.4940(6) 0.4782(2) 0.0346(15) Uani 1 1 d . . . . .
H4AA H 0.641530 0.559405 0.473277 0.052 Uiso 1 1 calc GR . . . .
H4AB H 0.668586 0.488387 0.504894 0.052 Uiso 1 1 calc GR . . . .
H4AC H 0.636938 0.437161 0.470588 0.052 Uiso 1 1 calc GR . . . .
C5A C 0.7443(2) 0.5942(5) 0.38992(17) 0.0254(12) Uani 1 1 d . . . . .
C6A C 0.7828(2) 0.5742(5) 0.37810(18) 0.0262(13) Uani 1 1 d . . . . .
H6A H 0.801088 0.520522 0.389072 0.031 Uiso 1 1 calc R . . . .
C7A C 0.7934(2) 0.6345(5) 0.35015(19) 0.0314(14) Uani 1 1 d . . . . .
H7A H 0.819381 0.621474 0.342075 0.038 Uiso 1 1 calc R . . . .
C8A C 0.7672(2) 0.7143(5) 0.33334(19) 0.0306(14) Uani 1 1 d . . . . .
C9A C 0.7304(2) 0.7342(5) 0.34650(19) 0.0299(14) Uani 1 1 d . . . . .
H9A H 0.712793 0.789955 0.336416 0.036 Uiso 1 1 calc R . . . .
C10A C 0.7187(2) 0.6736(5) 0.37441(18) 0.0273(13) Uani 1 1 d . . . . .
H10A H 0.692989 0.687509 0.382690 0.033 Uiso 1 1 calc R . . . .
C11A C 0.7784(3) 0.7749(6) 0.3009(2) 0.0383(16) Uani 1 1 d . . . . .
H11A H 0.809404 0.776694 0.303212 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.767575 0.845106 0.301348 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.765572 0.741781 0.277424 0.057 Uiso 1 1 calc GR . . . .
C12A C 0.6753(2) 0.1531(5) 0.4479(2) 0.0318(14) Uani 1 1 d . . . . .
H12A H 0.697888 0.099283 0.450258 0.038 Uiso 1 1 calc R . . . .
C13A C 0.6692(2) 0.2014(6) 0.4099(2) 0.0369(16) Uani 1 1 d . . . . .
H13A H 0.646122 0.251811 0.407153 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.662027 0.148087 0.390807 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.695556 0.235746 0.406872 0.055 Uiso 1 1 calc GR . . . .
C14A C 0.6344(3) 0.1053(6) 0.4552(3) 0.0432(19) Uani 1 1 d . . . . .
H14A H 0.639505 0.075228 0.480201 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.624994 0.051574 0.436715 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.612400 0.158271 0.453369 0.065 Uiso 1 1 calc GR . . . .
C15A C 0.7708(2) 0.3799(5) 0.54236(19) 0.0292(14) Uani 1 1 d . . . . .
H15A H 0.784613 0.412047 0.522906 0.035 Uiso 1 1 calc R . . . .
C16A C 0.8027(2) 0.3131(6) 0.5671(2) 0.0348(15) Uani 1 1 d . . . . .
H16A H 0.788742 0.277274 0.585019 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.825819 0.355808 0.580531 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.814280 0.262605 0.551887 0.052 Uiso 1 1 calc GR . . . .
C17A C 0.7520(2) 0.4636(6) 0.5631(2) 0.0366(16) Uani 1 1 d . . . . .
H17A H 0.731956 0.504629 0.545303 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.774879 0.507957 0.575984 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.737120 0.432370 0.581243 0.055 Uiso 1 1 calc GR . . . .
C18A C 0.7553(2) 0.0842(5) 0.37766(17) 0.0235(12) Uani 1 1 d . . . . .
C19A C 0.7520(2) 0.1191(5) 0.34087(17) 0.0236(12) Uani 1 1 d . . . . .
C20A C 0.7207(2) 0.0544(5) 0.31934(18) 0.0276(13) Uani 1 1 d . . . . .
C21A C 0.7058(3) 0.0554(6) 0.2782(2) 0.0386(17) Uani 1 1 d . . . . .
H21A H 0.685658 -0.001046 0.270982 0.058 Uiso 1 1 calc GR . . . .
H21B H 0.730142 0.047093 0.265964 0.058 Uiso 1 1 calc GR . . . .
H21C H 0.691634 0.120915 0.270712 0.058 Uiso 1 1 calc GR . . . .
C22A C 0.7172(2) -0.0545(5) 0.40575(19) 0.0259(13) Uani 1 1 d . . . . .
C23A C 0.7469(2) -0.0672(5) 0.43843(19) 0.0270(13) Uani 1 1 d . . . . .
H23A H 0.774644 -0.038956 0.440831 0.032 Uiso 1 1 calc R . . . .
C24A C 0.7352(2) -0.1225(5) 0.4679(2) 0.0303(14) Uani 1 1 d . . . . .
H24A H 0.755373 -0.132186 0.490360 0.036 Uiso 1 1 calc R . . . .
C25A C 0.6948(2) -0.1628(5) 0.4646(2) 0.0326(15) Uani 1 1 d . . . . .
C26A C 0.6661(2) -0.1520(5) 0.4314(2) 0.0334(15) Uani 1 1 d . . . . .
H26A H 0.638694 -0.182462 0.428615 0.040 Uiso 1 1 calc R . . . .
C27A C 0.6769(2) -0.0972(5) 0.4021(2) 0.0303(14) Uani 1 1 d . . . . .
H27A H 0.656757 -0.088833 0.379637 0.036 Uiso 1 1 calc R . . . .
C28A C 0.6833(3) -0.2212(6) 0.4974(2) 0.0437(19) Uani 1 1 d . . . . .
H28A H 0.689115 -0.294438 0.494875 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.653051 -0.211412 0.497635 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.700354 -0.195150 0.520636 0.066 Uiso 1 1 calc GR . . . .
C29A C 0.7267(2) 0.3721(6) 0.3186(2) 0.0349(15) Uani 1 1 d . . . . .
H29A H 0.740568 0.391691 0.344540 0.042 Uiso 1 1 calc R . . . .
C30A C 0.6841(3) 0.3240(7) 0.3189(3) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.670841 0.303665 0.293556 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.665781 0.373767 0.328332 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.687815 0.263342 0.335045 0.085 Uiso 1 1 calc GR . . . .
C31A C 0.7232(3) 0.4661(6) 0.2935(2) 0.0409(18) Uani 1 1 d . . . . .
H31A H 0.751655 0.487926 0.290678 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.709319 0.521921 0.304547 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.706262 0.448895 0.268981 0.061 Uiso 1 1 calc GR . . . .
C32A C 0.8440(2) 0.2370(6) 0.2915(2) 0.0328(15) Uani 1 1 d . . . . .
H32A H 0.837333 0.311397 0.293829 0.039 Uiso 1 1 calc R . . . .
C33A C 0.8859(2) 0.2123(7) 0.3169(2) 0.0428(18) Uani 1 1 d . . . . .
H33A H 0.884186 0.230002 0.342550 0.064 Uiso 1 1 calc GR . . . .
H33B H 0.908641 0.252034 0.309160 0.064 Uiso 1 1 calc GR . . . .
H33C H 0.891879 0.138809 0.315314 0.064 Uiso 1 1 calc GR . . . .
C34A C 0.8436(3) 0.2119(8) 0.2511(2) 0.050(2) Uani 1 1 d . . . . .
H34A H 0.850983 0.139473 0.248903 0.074 Uiso 1 1 calc GR . . . .
H34B H 0.864401 0.255138 0.241975 0.074 Uiso 1 1 calc GR . . . .
H34C H 0.815190 0.224875 0.236388 0.074 Uiso 1 1 calc GR . . . .
C35A C 0.86899(19) 0.0628(5) 0.48755(17) 0.0218(11) Uani 1 1 d . . . . .
C36A C 0.9040(2) 0.0323(5) 0.47290(18) 0.0246(12) Uani 1 1 d . . . . .
C37A C 0.9210(2) -0.0558(5) 0.49378(19) 0.0264(13) Uani 1 1 d . . . . .
C38A C 0.9584(2) -0.1190(6) 0.4892(2) 0.0360(16) Uani 1 1 d . . . . .
H38A H 0.970659 -0.091375 0.468681 0.054 Uiso 1 1 calc R . . . .
H38B H 0.979817 -0.117101 0.512232 0.054 Uiso 1 1 calc R . . . .
H38C H 0.949393 -0.190129 0.483597 0.054 Uiso 1 1 calc R . . . .
C39A C 0.8330(2) -0.0200(5) 0.53578(18) 0.0252(12) Uani 1 1 d . . . . .
C40A C 0.7979(2) 0.0460(5) 0.53052(18) 0.0277(13) Uani 1 1 d . . . . .
H40A H 0.796555 0.103436 0.514368 0.033 Uiso 1 1 calc R . . . .
C41A C 0.7649(2) 0.0259(5) 0.54938(19) 0.0302(14) Uani 1 1 d . . . . .
H41A H 0.741060 0.070557 0.545751 0.036 Uiso 1 1 calc R . . . .
C42A C 0.7658(2) -0.0568(6) 0.57321(19) 0.0320(14) Uani 1 1 d . . . . .
C43A C 0.8008(3) -0.1214(6) 0.5774(2) 0.0374(16) Uani 1 1 d . . . . .
H43A H 0.801873 -0.179382 0.593334 0.045 Uiso 1 1 calc R . . . .
C44A C 0.8342(2) -0.1038(6) 0.5591(2) 0.0336(15) Uani 1 1 d . . . . .
H44A H 0.857838 -0.149210 0.562603 0.040 Uiso 1 1 calc R . . . .
C45A C 0.7293(3) -0.0766(7) 0.5930(2) 0.0430(18) Uani 1 1 d . . . . .
H45A H 0.734286 -0.039772 0.616810 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.727198 -0.150390 0.597593 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.702727 -0.052462 0.577501 0.065 Uiso 1 1 calc GR . . . .
C46A C 0.8749(3) -0.0877(6) 0.3957(2) 0.0412(18) Uani 1 1 d . . . . .
H46A H 0.862410 -0.092697 0.418652 0.049 Uiso 1 1 calc R . . . .
C47A C 0.8418(3) -0.0497(7) 0.3642(3) 0.051(2) Uani 1 1 d . . . . .
H47A H 0.834385 0.021337 0.369072 0.077 Uiso 1 1 calc GR . . . .
H47B H 0.816357 -0.092958 0.361864 0.077 Uiso 1 1 calc GR . . . .
H47C H 0.852778 -0.052656 0.341065 0.077 Uiso 1 1 calc GR . . . .
C48A C 0.8929(3) -0.1911(6) 0.3880(3) 0.052(2) Uani 1 1 d . . . . .
H48A H 0.906881 -0.185555 0.366536 0.078 Uiso 1 1 calc GR . . . .
H48B H 0.869821 -0.241474 0.382668 0.078 Uiso 1 1 calc GR . . . .
H48C H 0.913661 -0.213317 0.409855 0.078 Uiso 1 1 calc GR . . . .
C49A C 0.9708(2) 0.1610(5) 0.40004(19) 0.0292(14) Uani 1 1 d . . . . .
H49A H 0.949146 0.141960 0.377544 0.035 Uiso 1 1 calc R . . . .
C50A C 0.9724(3) 0.2748(6) 0.4033(3) 0.046(2) Uani 1 1 d . . . . .
H50A H 0.944565 0.300819 0.406132 0.069 Uiso 1 1 calc GR . . . .
H50B H 0.980008 0.304165 0.380778 0.069 Uiso 1 1 calc GR . . . .
H50C H 0.993862 0.294407 0.425026 0.069 Uiso 1 1 calc GR . . . .
C51A C 1.0120(3) 0.1107(8) 0.3975(3) 0.058(3) Uani 1 1 d . . . . .
H51A H 1.033575 0.129601 0.419259 0.087 Uiso 1 1 calc GR . . . .
H51B H 1.021187 0.133578 0.374802 0.087 Uiso 1 1 calc GR . . . .
H51C H 1.008338 0.036001 0.396791 0.087 Uiso 1 1 calc GR . . . .
C52A C 0.8948(2) 0.4441(5) 0.43413(17) 0.0233(12) Uani 1 1 d . . . . .
C53A C 0.9058(2) 0.4675(5) 0.47197(17) 0.0229(12) Uani 1 1 d . . . . .
C54A C 0.9390(2) 0.5416(5) 0.47549(18) 0.0255(13) Uani 1 1 d . . . . .
C55A C 0.9616(2) 0.5905(5) 0.51063(19) 0.0301(14) Uani 1 1 d . . . . .
H55A H 0.984035 0.635678 0.505149 0.045 Uiso 1 1 calc GR . . . .
H55B H 0.974189 0.537151 0.528191 0.045 Uiso 1 1 calc GR . . . .
H55C H 0.941315 0.630883 0.521620 0.045 Uiso 1 1 calc GR . . . .
C56A C 0.9217(2) 0.5211(5) 0.37896(18) 0.0240(12) Uani 1 1 d . . . . .
C57A C 0.8917(2) 0.4777(5) 0.35110(19) 0.0311(14) Uani 1 1 d . . . . .
H57A H 0.870510 0.433259 0.357076 0.037 Uiso 1 1 calc R . . . .
C58A C 0.8930(2) 0.4998(6) 0.31411(19) 0.0338(15) Uani 1 1 d . . . . .
H58A H 0.872276 0.469676 0.295054 0.041 Uiso 1 1 calc R . . . .
C59A C 0.9234(2) 0.5642(5) 0.30408(18) 0.0275(13) Uani 1 1 d . . . . .
C60A C 0.9531(2) 0.6066(5) 0.3328(2) 0.0313(14) Uani 1 1 d . . . . .
H60A H 0.974219 0.651337 0.326800 0.038 Uiso 1 1 calc R . . . .
C61A C 0.9528(2) 0.5856(5) 0.36996(19) 0.0301(14) Uani 1 1 d . . . . .
H61A H 0.973622 0.615036 0.389050 0.036 Uiso 1 1 calc R . . . .
C62A C 0.9251(2) 0.5849(6) 0.2639(2) 0.0346(15) Uani 1 1 d . . . . .
H62A H 0.939515 0.650367 0.261905 0.052 Uiso 1 1 calc GR . . . .
H62B H 0.896084 0.588158 0.249222 0.052 Uiso 1 1 calc GR . . . .
H62C H 0.940702 0.529497 0.254330 0.052 Uiso 1 1 calc GR . . . .
C63A C 0.9129(2) 0.3050(6) 0.5527(2) 0.0323(15) Uani 1 1 d . . . . .
H63A H 0.888441 0.256385 0.546287 0.039 Uiso 1 1 calc R . . . .
C64A C 0.9481(3) 0.2735(6) 0.5329(2) 0.0382(17) Uani 1 1 d . . . . .
H64A H 0.937799 0.277339 0.505897 0.057 Uiso 1 1 calc GR . . . .
H64B H 0.956927 0.203027 0.539807 0.057 Uiso 1 1 calc GR . . . .
H64C H 0.972398 0.319874 0.539983 0.057 Uiso 1 1 calc GR . . . .
C65A C 0.9279(3) 0.3083(7) 0.5944(2) 0.0434(19) Uani 1 1 d . . . . .
H65A H 0.950123 0.360471 0.600695 0.065 Uiso 1 1 calc GR . . . .
H65B H 0.939317 0.241029 0.603206 0.065 Uiso 1 1 calc GR . . . .
H65C H 0.903916 0.325503 0.606316 0.065 Uiso 1 1 calc GR . . . .
C66A C 0.8261(2) 0.6021(5) 0.48351(19) 0.0286(13) Uani 1 1 d . . . . .
H66A H 0.818328 0.559802 0.460411 0.034 Uiso 1 1 calc R . . . .
C67A C 0.8525(3) 0.6944(6) 0.4760(3) 0.0447(19) Uani 1 1 d . . . . .
H67A H 0.865237 0.727107 0.499603 0.067 Uiso 1 1 calc GR . . . .
H67B H 0.834210 0.743865 0.460246 0.067 Uiso 1 1 calc GR . . . .
H67C H 0.875086 0.671543 0.463212 0.067 Uiso 1 1 calc GR . . . .
C68A C 0.7862(2) 0.6348(5) 0.4966(2) 0.0343(15) Uani 1 1 d . . . . .
H68A H 0.769819 0.573857 0.500749 0.051 Uiso 1 1 calc GR . . . .
H68B H 0.769058 0.678455 0.477700 0.051 Uiso 1 1 calc GR . . . .
H68C H 0.794005 0.673237 0.519956 0.051 Uiso 1 1 calc GR . . . .
U1B U 0.56743(2) 0.46283(2) 0.69112(2) 0.02046(6) Uani 1 1 d . . . . .
P1B P 0.64060(5) 0.54904(12) 0.77587(4) 0.0230(3) Uani 1 1 d . . . . .
P2B P 0.49307(5) 0.65577(12) 0.71748(4) 0.0240(3) Uani 1 1 d . . . . .
P3B P 0.47877(5) 0.29118(13) 0.65096(4) 0.0244(3) Uani 1 1 d . . . . .
P4B P 0.63608(5) 0.40935(13) 0.62309(4) 0.0247(3) Uani 1 1 d . . . . .
O1B O 0.60827(15) 0.6059(3) 0.69074(12) 0.0267(9) Uani 1 1 d . . . . .
O2B O 0.60782(14) 0.4815(3) 0.75217(12) 0.0247(9) Uani 1 1 d . . . . .
O3B O 0.62576(15) 0.6018(4) 0.80961(12) 0.0278(9) Uani 1 1 d . . . . .
O4B O 0.68036(15) 0.4851(3) 0.79497(13) 0.0296(10) Uani 1 1 d . . . . .
O5B O 0.53871(14) 0.3483(3) 0.72919(12) 0.0242(9) Uani 1 1 d . . . . .
O6B O 0.52653(15) 0.5729(3) 0.72236(12) 0.0257(9) Uani 1 1 d . . . . .
O7B O 0.50720(15) 0.7517(3) 0.74293(13) 0.0270(9) Uani 1 1 d . . . . .
O8B O 0.45131(15) 0.6228(4) 0.73073(13) 0.0295(10) Uani 1 1 d . . . . .
O9B O 0.61270(14) 0.3258(3) 0.69824(12) 0.0255(9) Uani 1 1 d . . . . .
O10B O 0.51724(14) 0.3583(3) 0.65219(12) 0.0247(9) Uani 1 1 d . . . . .
O11B O 0.43626(14) 0.3432(4) 0.63120(13) 0.0298(10) Uani 1 1 d . . . . .
O12B O 0.47771(15) 0.1955(4) 0.62471(13) 0.0308(10) Uani 1 1 d . . . . .
O13B O 0.52639(14) 0.5687(4) 0.64706(12) 0.0275(9) Uani 1 1 d . . . . .
O14B O 0.59824(14) 0.4529(4) 0.63679(12) 0.0270(9) Uani 1 1 d . . . . .
O15B O 0.62636(15) 0.3782(4) 0.58100(13) 0.0315(10) Uani 1 1 d . . . . .
O16B O 0.67316(14) 0.4896(4) 0.62404(14) 0.0309(10) Uani 1 1 d . . . . .
N1B N 0.64271(17) 0.7664(4) 0.70436(15) 0.0231(10) Uani 1 1 d . . . . .
N2B N 0.66945(18) 0.8124(4) 0.73380(16) 0.0271(11) Uani 1 1 d . . . . .
N3B N 0.49883(17) 0.2279(4) 0.75648(15) 0.0258(11) Uani 1 1 d . . . . .
N4B N 0.46257(18) 0.1678(4) 0.74569(16) 0.0293(12) Uani 1 1 d . . . . .
N5B N 0.66316(17) 0.1959(4) 0.69714(15) 0.0261(11) Uani 1 1 d . . . . .
N6B N 0.69265(17) 0.1664(5) 0.67614(16) 0.0292(12) Uani 1 1 d . . . . .
N7B N 0.48458(17) 0.6953(4) 0.61173(14) 0.0255(11) Uani 1 1 d . . . . .
N8B N 0.45595(17) 0.7717(5) 0.61649(16) 0.0280(11) Uani 1 1 d . . . . .
C1B C 0.63245(19) 0.6682(5) 0.71317(18) 0.0252(12) Uani 1 1 d . . . . .
C2B C 0.6526(2) 0.6521(5) 0.74991(18) 0.0247(12) Uani 1 1 d . . . . .
C3B C 0.6752(2) 0.7442(5) 0.76094(19) 0.0261(13) Uani 1 1 d . . . . .
C4B C 0.7021(2) 0.7674(5) 0.7977(2) 0.0331(15) Uani 1 1 d . . . . .
H4BA H 0.726438 0.720390 0.802306 0.050 Uiso 1 1 calc GR . . . .
H4BB H 0.685350 0.758891 0.817213 0.050 Uiso 1 1 calc GR . . . .
H4BC H 0.712386 0.838330 0.797851 0.050 Uiso 1 1 calc GR . . . .
C5B C 0.6306(2) 0.8212(5) 0.67036(18) 0.0246(12) Uani 1 1 d . . . . .
C6B C 0.5991(2) 0.7842(5) 0.64187(19) 0.0265(13) Uani 1 1 d . . . . .
H6B H 0.584051 0.723047 0.645121 0.032 Uiso 1 1 calc R . . . .
C7B C 0.5900(2) 0.8383(5) 0.6084(2) 0.0313(14) Uani 1 1 d . . . . .
H7B H 0.568520 0.812995 0.588973 0.038 Uiso 1 1 calc R . . . .
C8B C 0.6111(2) 0.9278(5) 0.6026(2) 0.0316(14) Uani 1 1 d . . . . .
C9B C 0.6409(2) 0.9653(5) 0.6321(2) 0.0299(14) Uani 1 1 d . . . . .
H9B H 0.654674 1.028597 0.629241 0.036 Uiso 1 1 calc R . . . .
C10B C 0.6513(2) 0.9129(5) 0.66580(19) 0.0284(13) Uani 1 1 d . . . . .
H10B H 0.672256 0.939516 0.685448 0.034 Uiso 1 1 calc R . . . .
C11B C 0.6014(3) 0.9832(7) 0.5659(2) 0.0436(18) Uani 1 1 d . . . . .
H11D H 0.577112 1.029136 0.565531 0.065 Uiso 1 1 calc GR . . . .
H11E H 0.594510 0.933104 0.545665 0.065 Uiso 1 1 calc GR . . . .
H11F H 0.626232 1.023478 0.562601 0.065 Uiso 1 1 calc GR . . . .
C12B C 0.6220(3) 0.5488(6) 0.8436(2) 0.048(2) Uani 1 1 d . . . . .
H12B H 0.633180 0.477203 0.843309 0.058 Uiso 1 1 calc R . . . .
C13B C 0.5763(4) 0.5470(8) 0.8457(4) 0.085(5) Uani 1 1 d . . . . .
H13D H 0.566082 0.617429 0.847321 0.128 Uiso 1 1 calc GR . . . .
H13E H 0.572509 0.508531 0.867876 0.128 Uiso 1 1 calc GR . . . .
H13F H 0.560138 0.513739 0.823435 0.128 Uiso 1 1 calc GR . . . .
C14B C 0.6494(4) 0.6105(9) 0.8745(2) 0.074(4) Uani 1 1 d . . . . .
H14E H 0.645499 0.584467 0.898700 0.111 Uiso 1 1 calc GR . . . .
H14F H 0.641094 0.682898 0.872075 0.111 Uiso 1 1 calc GR . . . .
H14D H 0.679381 0.603754 0.872541 0.111 Uiso 1 1 calc GR . . . .
C15B C 0.6910(2) 0.3859(5) 0.77992(19) 0.0297(14) Uani 1 1 d . . . . .
H15B H 0.664350 0.346576 0.770332 0.036 Uiso 1 1 calc R . . . .
C16B C 0.7168(4) 0.3309(7) 0.8123(3) 0.061(3) Uani 1 1 d . . . . .
H16D H 0.743333 0.368335 0.821002 0.092 Uiso 1 1 calc GR . . . .
H16E H 0.723256 0.261466 0.804670 0.092 Uiso 1 1 calc GR . . . .
H16F H 0.700653 0.326649 0.832409 0.092 Uiso 1 1 calc GR . . . .
C17B C 0.7150(2) 0.4032(7) 0.7488(3) 0.045(2) Uani 1 1 d . . . . .
H17D H 0.697387 0.443021 0.728953 0.068 Uiso 1 1 calc GR . . . .
H17E H 0.722053 0.336821 0.738952 0.068 Uiso 1 1 calc GR . . . .
H17F H 0.741310 0.441014 0.758412 0.068 Uiso 1 1 calc GR . . . .
C18B C 0.5081(2) 0.2823(5) 0.72668(18) 0.0241(12) Uani 1 1 d . . . . .
C19B C 0.4771(2) 0.2559(5) 0.69584(18) 0.0250(13) Uani 1 1 d . . . . .
C20B C 0.4499(2) 0.1841(5) 0.71009(19) 0.0280(13) Uani 1 1 d . . . . .
C21B C 0.4106(2) 0.1339(6) 0.6886(2) 0.0341(15) Uani 1 1 d . . . . .
H21E H 0.391466 0.186466 0.675554 0.051 Uiso 1 1 calc GR . . . .
H21D H 0.396135 0.096419 0.705805 0.051 Uiso 1 1 calc GR . . . .
H21F H 0.418455 0.085893 0.670473 0.051 Uiso 1 1 calc GR . . . .
C22B C 0.5243(2) 0.2127(5) 0.79212(18) 0.0267(13) Uani 1 1 d . . . . .
C23B C 0.5162(2) 0.1283(5) 0.81314(19) 0.0297(14) Uani 1 1 d . . . . .
H23B H 0.493252 0.083523 0.803763 0.036 Uiso 1 1 calc R . . . .
C24B C 0.5415(2) 0.1094(5) 0.84750(19) 0.0308(14) Uani 1 1 d . . . . .
H24B H 0.535494 0.051427 0.861383 0.037 Uiso 1 1 calc R . . . .
C25B C 0.5754(2) 0.1727(5) 0.86237(19) 0.0294(14) Uani 1 1 d . . . . .
C26B C 0.5830(2) 0.2570(5) 0.84092(19) 0.0300(14) Uani 1 1 d . . . . .
H26B H 0.605915 0.301708 0.850363 0.036 Uiso 1 1 calc R . . . .
C27B C 0.5581(2) 0.2775(5) 0.80632(18) 0.0257(13) Uani 1 1 d . . . . .
H27B H 0.564070 0.335348 0.792397 0.031 Uiso 1 1 calc R . . . .
C28B C 0.6019(3) 0.1525(6) 0.9006(2) 0.0361(16) Uani 1 1 d . . . . .
H28D H 0.592430 0.197612 0.918809 0.054 Uiso 1 1 calc GR . . . .
H28E H 0.631891 0.166245 0.900233 0.054 Uiso 1 1 calc GR . . . .
H28F H 0.598557 0.080724 0.907449 0.054 Uiso 1 1 calc GR . . . .
C29B C 0.5477(2) 0.8057(5) 0.7423(2) 0.0361(16) Uani 1 1 d . . . . .
H29B H 0.567107 0.758917 0.731709 0.043 Uiso 1 1 calc R . . . .
C30B C 0.5672(3) 0.8296(7) 0.7823(3) 0.052(2) Uani 1 1 d . . . . .
H30D H 0.547429 0.871616 0.793278 0.078 Uiso 1 1 calc GR . . . .
H30E H 0.593855 0.867381 0.783291 0.078 Uiso 1 1 calc GR . . . .
H30F H 0.572991 0.765442 0.796326 0.078 Uiso 1 1 calc GR . . . .
C31B C 0.5396(3) 0.8995(7) 0.7187(2) 0.049(2) Uani 1 1 d . . . . .
H31D H 0.524095 0.880731 0.693880 0.074 Uiso 1 1 calc GR . . . .
H31E H 0.566755 0.931362 0.716664 0.074 Uiso 1 1 calc GR . . . .
H31F H 0.522629 0.948188 0.730140 0.074 Uiso 1 1 calc GR . . . .
C32B C 0.4519(2) 0.5914(6) 0.7695(2) 0.0339(15) Uani 1 1 d . . . . .
H32B H 0.473272 0.633476 0.786669 0.041 Uiso 1 1 calc R . . . .
C33B C 0.4635(3) 0.4796(6) 0.7742(2) 0.0434(18) Uani 1 1 d . . . . .
H33D H 0.442184 0.438261 0.757734 0.065 Uiso 1 1 calc GR . . . .
H33E H 0.464427 0.459195 0.800083 0.065 Uiso 1 1 calc GR . . . .
H33F H 0.491465 0.468437 0.767767 0.065 Uiso 1 1 calc GR . . . .
C34B C 0.4078(3) 0.6146(7) 0.7764(3) 0.053(2) Uani 1 1 d . . . . .
H34F H 0.386856 0.573669 0.759420 0.080 Uiso 1 1 calc GR . . . .
H34D H 0.401619 0.687758 0.772025 0.080 Uiso 1 1 calc GR . . . .
H34E H 0.406399 0.597436 0.802175 0.080 Uiso 1 1 calc GR . . . .
C35B C 0.6410(2) 0.2813(5) 0.68257(18) 0.0263(13) Uani 1 1 d . . . . .
C36B C 0.6560(2) 0.3060(5) 0.65051(19) 0.0287(13) Uani 1 1 d . . . . .
C37B C 0.6882(2) 0.2311(5) 0.64857(19) 0.0280(13) Uani 1 1 d . . . . .
C38B C 0.7147(3) 0.2227(6) 0.6193(2) 0.0402(17) Uani 1 1 d . . . . .
H38D H 0.732518 0.284036 0.619915 0.060 Uiso 1 1 calc GR . . . .
H38E H 0.696136 0.216708 0.594806 0.060 Uiso 1 1 calc GR . . . .
H38F H 0.732874 0.161713 0.624060 0.060 Uiso 1 1 calc GR . . . .
C39B C 0.6631(2) 0.1461(5) 0.73159(18) 0.0271(13) Uani 1 1 d . . . . .
C40B C 0.6262(2) 0.1416(5) 0.74667(19) 0.0287(13) Uani 1 1 d . . . . .
H40B H 0.600417 0.170949 0.733661 0.034 Uiso 1 1 calc R . . . .
C41B C 0.6275(2) 0.0938(5) 0.7809(2) 0.0337(15) Uani 1 1 d . . . . .
H41B H 0.602389 0.090719 0.790982 0.040 Uiso 1 1 calc R . . . .
C42B C 0.6643(3) 0.0510(5) 0.8003(2) 0.0328(15) Uani 1 1 d . . . . .
C43B C 0.7006(2) 0.0544(5) 0.7846(2) 0.0336(15) Uani 1 1 d . . . . .
H43B H 0.726152 0.023728 0.797370 0.040 Uiso 1 1 calc R . . . .
C44B C 0.6999(2) 0.1019(5) 0.7506(2) 0.0300(14) Uani 1 1 d . . . . .
H44B H 0.724938 0.103813 0.740377 0.036 Uiso 1 1 calc R . . . .
C45B C 0.6658(3) 0.0028(7) 0.8382(2) 0.049(2) Uani 1 1 d . . . . .
H45D H 0.663371 0.056583 0.856394 0.073 Uiso 1 1 calc GR . . . .
H45E H 0.692888 -0.033500 0.845868 0.073 Uiso 1 1 calc GR . . . .
H45F H 0.642268 -0.045842 0.836893 0.073 Uiso 1 1 calc GR . . . .
C46B C 0.4256(2) 0.4437(5) 0.6454(2) 0.0343(15) Uani 1 1 d . . . . .
H46B H 0.451806 0.475065 0.660523 0.041 Uiso 1 1 calc R . . . .
C47B C 0.4104(3) 0.5084(7) 0.6119(3) 0.047(2) Uani 1 1 d . . . . .
H47D H 0.432356 0.510962 0.596611 0.071 Uiso 1 1 calc GR . . . .
H47E H 0.404582 0.578003 0.619715 0.071 Uiso 1 1 calc GR . . . .
H47F H 0.384356 0.478655 0.597345 0.071 Uiso 1 1 calc GR . . . .
C48B C 0.3928(3) 0.4290(7) 0.6696(3) 0.0456(19) Uani 1 1 d . . . . .
H48D H 0.365944 0.405933 0.654234 0.068 Uiso 1 1 calc GR . . . .
H48E H 0.388216 0.494171 0.681634 0.068 Uiso 1 1 calc GR . . . .
H48F H 0.402895 0.377250 0.688728 0.068 Uiso 1 1 calc GR . . . .
C49B C 0.5015(2) 0.1002(5) 0.6365(2) 0.0324(14) Uani 1 1 d . . . . .
H49B H 0.491710 0.071258 0.658681 0.039 Uiso 1 1 calc R . . . .
C50B C 0.5490(2) 0.1207(6) 0.6463(2) 0.0388(17) Uani 1 1 d . . . . .
H50D H 0.557995 0.157919 0.625894 0.058 Uiso 1 1 calc GR . . . .
H50E H 0.564356 0.055366 0.650409 0.058 Uiso 1 1 calc GR . . . .
H50F H 0.555376 0.162170 0.669074 0.058 Uiso 1 1 calc GR . . . .
C51B C 0.4895(3) 0.0278(7) 0.6043(3) 0.051(2) Uani 1 1 d . . . . .
H51D H 0.458752 0.016213 0.599511 0.076 Uiso 1 1 calc GR . . . .
H51E H 0.504331 -0.037708 0.610274 0.076 Uiso 1 1 calc GR . . . .
H51F H 0.497723 0.057529 0.582136 0.076 Uiso 1 1 calc GR . . . .
C52B C 0.4998(2) 0.6436(5) 0.64422(17) 0.0243(12) Uani 1 1 d . . . . .
C53B C 0.4794(2) 0.6897(5) 0.67093(18) 0.0258(13) Uani 1 1 d . . . . .
C54B C 0.4534(2) 0.7676(5) 0.65176(19) 0.0271(13) Uani 1 1 d . . . . .
C55B C 0.4251(2) 0.8395(6) 0.6674(2) 0.0351(15) Uani 1 1 d . . . . .
H55D H 0.410992 0.885815 0.647792 0.053 Uiso 1 1 calc GR . . . .
H55E H 0.442087 0.879705 0.687564 0.053 Uiso 1 1 calc GR . . . .
H55F H 0.403630 0.800005 0.677184 0.053 Uiso 1 1 calc GR . . . .
C56B C 0.4988(2) 0.6895(6) 0.57707(19) 0.0311(14) Uani 1 1 d . . . . .
C57B C 0.5230(2) 0.6050(7) 0.56931(19) 0.0377(17) Uani 1 1 d . . . . .
H57B H 0.528325 0.548484 0.585940 0.045 Uiso 1 1 calc R . . . .
C58B C 0.5390(3) 0.6068(8) 0.5365(2) 0.050(2) Uani 1 1 d . . . . .
H58B H 0.555291 0.549977 0.530862 0.060 Uiso 1 1 calc R . . . .
C59B C 0.5321(2) 0.6882(8) 0.5118(2) 0.045(2) Uani 1 1 d . . . . .
C60B C 0.5070(2) 0.7686(7) 0.5201(2) 0.0402(18) Uani 1 1 d . . . . .
H60B H 0.501464 0.824704 0.503319 0.048 Uiso 1 1 calc R . . . .
C61B C 0.4899(2) 0.7697(6) 0.55202(19) 0.0328(15) Uani 1 1 d . . . . .
H61B H 0.472193 0.824869 0.556653 0.039 Uiso 1 1 calc R . . . .
C62B C 0.5517(3) 0.6892(10) 0.4774(2) 0.064(3) Uani 1 1 d . . . . .
H62E H 0.581067 0.664138 0.483708 0.096 Uiso 1 1 calc GR . . . .
H62F H 0.551619 0.759485 0.467787 0.096 Uiso 1 1 calc GR . . . .
H62D H 0.535213 0.644711 0.458338 0.096 Uiso 1 1 calc GR . . . .
C63B C 0.6006(2) 0.2885(6) 0.5679(2) 0.0346(15) Uani 1 1 d . . . . .
H63B H 0.610088 0.229464 0.584926 0.042 Uiso 1 1 calc R . . . .
C64B C 0.5544(2) 0.3100(7) 0.5675(2) 0.0415(18) Uani 1 1 d . . . . .
H64E H 0.537295 0.250583 0.557251 0.062 Uiso 1 1 calc GR . . . .
H64F H 0.545402 0.370479 0.552085 0.062 Uiso 1 1 calc GR . . . .
H64D H 0.550337 0.322835 0.592980 0.062 Uiso 1 1 calc GR . . . .
C65B C 0.6096(3) 0.2644(7) 0.5297(2) 0.0434(19) Uani 1 1 d . . . . .
H65D H 0.598803 0.320127 0.512520 0.065 Uiso 1 1 calc GR . . . .
H65E H 0.595557 0.199980 0.520677 0.065 Uiso 1 1 calc GR . . . .
H65F H 0.640375 0.257498 0.531308 0.065 Uiso 1 1 calc GR . . . .
C66B C 0.6654(2) 0.6001(5) 0.62058(19) 0.0292(14) Uani 1 1 d . . . . .
H66B H 0.639020 0.617259 0.630121 0.035 Uiso 1 1 calc R . . . .
C67B C 0.6596(3) 0.6303(7) 0.5801(2) 0.046(2) Uani 1 1 d . . . . .
H67E H 0.654267 0.704304 0.577618 0.069 Uiso 1 1 calc GR . . . .
H67F H 0.635297 0.592962 0.565702 0.069 Uiso 1 1 calc GR . . . .
H67D H 0.685317 0.613210 0.570659 0.069 Uiso 1 1 calc GR . . . .
C68B C 0.7030(2) 0.6510(6) 0.6447(2) 0.0413(17) Uani 1 1 d . . . . .
H68E H 0.698646 0.725477 0.644484 0.062 Uiso 1 1 calc GR . . . .
H68D H 0.728822 0.635271 0.635132 0.062 Uiso 1 1 calc GR . . . .
H68F H 0.706152 0.625412 0.670277 0.062 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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
-1 0 1 0.0565
1 0 -1 0.0675
-4 0 -1 0.0487
4 0 1 0.0487
-10 -7 7 0.1455
10 7 -7 0.1345
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
O1A U1A O2A 72.51(15) . . ?
O1A U1A O5A 101.03(16) . . ?
O1A U1A O6A 74.12(15) . . ?
O1A U1A O9A 140.85(15) . . ?
O1A U1A O10A 147.36(15) . . ?
O1A U1A O13A 80.14(16) . . ?
O1A U1A O14A 81.35(16) . . ?
O5A U1A O2A 73.12(16) . . ?
O5A U1A O6A 72.75(15) . . ?
O5A U1A O9A 81.75(16) . . ?
O5A U1A O10A 85.51(15) . . ?
O5A U1A O13A 143.60(15) . . ?
O5A U1A O14A 143.33(15) . . ?
O6A U1A O2A 125.68(15) . . ?
O9A U1A O2A 71.08(14) . . ?
O9A U1A O6A 141.09(16) . . ?
O9A U1A O10A 71.52(14) . . ?
O9A U1A O13A 120.23(16) . . ?
O9A U1A O14A 74.68(16) . . ?
O10A U1A O2A 139.00(14) . . ?
O10A U1A O6A 77.53(14) . . ?
O10A U1A O14A 112.24(15) . . ?
O13A U1A O2A 138.81(15) . . ?
O13A U1A O6A 72.70(15) . . ?
O13A U1A O10A 76.23(15) . . ?
O13A U1A O14A 73.06(15) . . ?
O14A U1A O2A 72.86(15) . . ?
O14A U1A O6A 140.59(15) . . ?
O2A P1A O3A 114.6(3) . . ?
O2A P1A O4A 115.0(3) . . ?
O2A P1A C2A 108.2(3) . . ?
O3A P1A O4A 97.4(3) . . ?
O3A P1A C2A 111.5(3) . . ?
O4A P1A C2A 109.8(3) . . ?
O6A P2A O7A 113.0(3) . . ?
O6A P2A O8A 114.4(3) . . ?
O6A P2A C19A 110.1(3) . . ?
O7A P2A C19A 110.8(3) . . ?
O8A P2A O7A 101.5(3) . . ?
O8A P2A C19A 106.6(3) . . ?
O10A P3A O11A 113.3(3) . . ?
O10A P3A O12A 112.8(3) . . ?
O10A P3A C36A 109.6(3) . . ?
O11A P3A C36A 109.6(3) . . ?
O12A P3A O11A 101.9(2) . . ?
O12A P3A C36A 109.3(3) . . ?
O14A P4A O15A 113.6(2) . . ?
O14A P4A O16A 113.6(3) . . ?
O14A P4A C53A 108.9(3) . . ?
O15A P4A O16A 98.1(2) . . ?
O15A P4A C53A 112.7(3) . . ?
O16A P4A C53A 109.6(3) . . ?
C1A O1A U1A 140.7(4) . . ?
P1A O2A U1A 142.8(3) . . ?
C12A O3A P1A 121.8(4) . . ?
C15A O4A P1A 119.7(4) . . ?
C18A O5A U1A 142.1(4) . . ?
P2A O6A U1A 142.1(3) . . ?
C29A O7A P2A 120.8(4) . . ?
C32A O8A P2A 120.6(4) . . ?
C35A O9A U1A 141.7(4) . . ?
P3A O10A U1A 144.3(2) . . ?
C46A O11A P3A 120.4(4) . . ?
C49A O12A P3A 119.5(4) . . ?
C52A O13A U1A 137.8(4) . . ?
P4A O14A U1A 143.1(2) . . ?
C63A O15A P4A 122.1(4) . . ?
C66A O16A P4A 118.6(4) . . ?
N2A N1A C5A 120.2(5) . . ?
C1A N1A N2A 110.3(5) . . ?
C1A N1A C5A 129.4(5) . . ?
C3A N2A N1A 106.4(5) . . ?
N4A N3A C22A 119.8(5) . . ?
C18A N3A N4A 112.1(5) . . ?
C18A N3A C22A 127.9(5) . . ?
C20A N4A N3A 105.3(5) . . ?
N6A N5A C39A 118.3(5) . . ?
C35A N5A N6A 111.7(5) . . ?
C35A N5A C39A 129.2(5) . . ?
C37A N6A N5A 105.2(5) . . ?
N8A N7A C56A 117.8(5) . . ?
C52A N7A N8A 112.2(5) . . ?
C52A N7A C56A 129.8(5) . . ?
C54A N8A N7A 105.3(5) . . ?
O1A C1A N1A 122.5(5) . . ?
O1A C1A C2A 130.5(6) . . ?
N1A C1A C2A 107.0(5) . . ?
C1A C2A P1A 123.2(5) . . ?
C1A C2A C3A 104.3(6) . . ?
C3A C2A P1A 132.4(5) . . ?
N2A C3A C2A 111.8(6) . . ?
N2A C3A C4A 121.6(6) . . ?
C2A C3A C4A 126.5(6) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C5A N1A 120.9(6) . . ?
C10A C5A N1A 119.0(6) . . ?
C10A C5A C6A 120.1(6) . . ?
C5A C6A H6A 120.7 . . ?
C7A C6A C5A 118.5(6) . . ?
C7A C6A H6A 120.7 . . ?
C6A C7A H7A 118.9 . . ?
C6A C7A C8A 122.2(7) . . ?
C8A C7A H7A 118.9 . . ?
C7A C8A C11A 120.9(7) . . ?
C9A C8A C7A 117.8(6) . . ?
C9A C8A C11A 121.3(6) . . ?
C8A C9A H9A 119.5 . . ?
C8A C9A C10A 121.0(6) . . ?
C10A C9A H9A 119.5 . . ?
C5A C10A C9A 120.3(6) . . ?
C5A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O3A C12A H12A 109.4 . . ?
O3A C12A C13A 111.3(6) . . ?
O3A C12A C14A 105.3(6) . . ?
C13A C12A H12A 109.4 . . ?
C13A C12A C14A 111.8(7) . . ?
C14A C12A H12A 109.4 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O4A C15A H15A 109.2 . . ?
O4A C15A C16A 108.3(6) . . ?
O4A C15A C17A 107.2(5) . . ?
C16A C15A H15A 109.2 . . ?
C16A C15A C17A 113.8(6) . . ?
C17A C15A H15A 109.2 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O5A C18A N3A 124.5(5) . . ?
O5A C18A C19A 129.7(6) . . ?
N3A C18A C19A 105.8(6) . . ?
C18A C19A P2A 122.2(5) . . ?
C18A C19A C20A 104.7(6) . . ?
C20A C19A P2A 133.2(5) . . ?
N4A C20A C19A 112.2(6) . . ?
N4A C20A C21A 120.4(6) . . ?
C19A C20A C21A 127.4(6) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A N3A 120.4(6) . . ?
C27A C22A N3A 119.2(6) . . ?
C27A C22A C23A 120.4(6) . . ?
C22A C23A H23A 120.6 . . ?
C22A C23A C24A 118.8(6) . . ?
C24A C23A H23A 120.6 . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A C23A 120.7(7) . . ?
C25A C24A H24A 119.7 . . ?
C24A C25A C26A 119.5(6) . . ?
C24A C25A C28A 119.0(7) . . ?
C26A C25A C28A 121.4(7) . . ?
C25A C26A H26A 119.7 . . ?
C25A C26A C27A 120.5(7) . . ?
C27A C26A H26A 119.7 . . ?
C22A C27A H27A 120.0 . . ?
C26A C27A C22A 120.0(7) . . ?
C26A C27A H27A 120.0 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O7A C29A H29A 109.7 . . ?
O7A C29A C30A 109.8(7) . . ?
O7A C29A C31A 106.0(6) . . ?
C30A C29A H29A 109.7 . . ?
C30A C29A C31A 112.1(7) . . ?
C31A C29A H29A 109.7 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
O8A C32A H32A 109.4 . . ?
O8A C32A C33A 108.7(6) . . ?
O8A C32A C34A 106.7(6) . . ?
C33A C32A H32A 109.4 . . ?
C34A C32A H32A 109.4 . . ?
C34A C32A C33A 113.2(7) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O9A C35A N5A 123.7(5) . . ?
O9A C35A C36A 130.5(6) . . ?
N5A C35A C36A 105.8(5) . . ?
C35A C36A P3A 120.3(5) . . ?
C35A C36A C37A 105.9(6) . . ?
C37A C36A P3A 131.2(5) . . ?
N6A C37A C36A 111.4(6) . . ?
N6A C37A C38A 120.7(6) . . ?
C36A C37A C38A 127.9(6) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C40A C39A N5A 120.8(6) . . ?
C44A C39A N5A 119.3(6) . . ?
C44A C39A C40A 119.8(6) . . ?
C39A C40A H40A 120.6 . . ?
C41A C40A C39A 118.9(6) . . ?
C41A C40A H40A 120.6 . . ?
C40A C41A H41A 118.9 . . ?
C42A C41A C40A 122.2(6) . . ?
C42A C41A H41A 118.9 . . ?
C41A C42A C43A 117.5(6) . . ?
C41A C42A C45A 120.7(7) . . ?
C43A C42A C45A 121.7(6) . . ?
C42A C43A H43A 119.1 . . ?
C42A C43A C44A 121.9(6) . . ?
C44A C43A H43A 119.1 . . ?
C39A C44A C43A 119.7(6) . . ?
C39A C44A H44A 120.1 . . ?
C43A C44A H44A 120.1 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O11A C46A H46A 109.1 . . ?
O11A C46A C47A 109.5(7) . . ?
O11A C46A C48A 106.9(7) . . ?
C47A C46A H46A 109.1 . . ?
C47A C46A C48A 113.0(7) . . ?
C48A C46A H46A 109.1 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46A C48A H48A 109.5 . . ?
C46A C48A H48B 109.5 . . ?
C46A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O12A C49A H49A 108.7 . . ?
O12A C49A C50A 108.1(6) . . ?
O12A C49A C51A 107.4(6) . . ?
C50A C49A H49A 108.7 . . ?
C50A C49A C51A 115.0(7) . . ?
C51A C49A H49A 108.7 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
O13A C52A N7A 125.0(6) . . ?
O13A C52A C53A 130.4(6) . . ?
N7A C52A C53A 104.6(5) . . ?
C52A C53A P4A 122.4(5) . . ?
C52A C53A C54A 106.2(5) . . ?
C54A C53A P4A 128.8(5) . . ?
N8A C54A C53A 111.7(6) . . ?
N8A C54A C55A 121.6(6) . . ?
C53A C54A C55A 126.7(6) . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C57A C56A N7A 122.2(6) . . ?
C57A C56A C61A 120.0(6) . . ?
C61A C56A N7A 117.7(6) . . ?
C56A C57A H57A 120.4 . . ?
C56A C57A C58A 119.2(6) . . ?
C58A C57A H57A 120.4 . . ?
C57A C58A H58A 118.8 . . ?
C59A C58A C57A 122.4(7) . . ?
C59A C58A H58A 118.8 . . ?
C58A C59A C60A 117.0(6) . . ?
C58A C59A C62A 121.7(7) . . ?
C60A C59A C62A 121.2(6) . . ?
C59A C60A H60A 119.1 . . ?
C59A C60A C61A 121.9(6) . . ?
C61A C60A H60A 119.1 . . ?
C56A C61A H61A 120.3 . . ?
C60A C61A C56A 119.5(7) . . ?
C60A C61A H61A 120.3 . . ?
C59A C62A H62A 109.5 . . ?
C59A C62A H62B 109.5 . . ?
C59A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
O15A C63A H63A 109.8 . . ?
O15A C63A C64A 110.8(5) . . ?
O15A C63A C65A 104.5(6) . . ?
C64A C63A H63A 109.8 . . ?
C65A C63A H63A 109.8 . . ?
C65A C63A C64A 111.9(6) . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63A C65A H65A 109.5 . . ?
C63A C65A H65B 109.5 . . ?
C63A C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
O16A C66A H66A 109.7 . . ?
O16A C66A C67A 109.3(6) . . ?
O16A C66A C68A 106.7(5) . . ?
C67A C66A H66A 109.7 . . ?
C68A C66A H66A 109.7 . . ?
C68A C66A C67A 111.6(6) . . ?
C66A C67A H67A 109.5 . . ?
C66A C67A H67B 109.5 . . ?
C66A C67A H67C 109.5 . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C66A C68A H68A 109.5 . . ?
C66A C68A H68B 109.5 . . ?
C66A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
O1B U1B O2B 73.25(15) . . ?
O1B U1B O5B 144.55(15) . . ?
O1B U1B O6B 83.14(16) . . ?
O1B U1B O9B 106.67(17) . . ?
O1B U1B O10B 142.39(16) . . ?
O1B U1B O13B 76.11(17) . . ?
O1B U1B O14B 73.08(16) . . ?
O2B U1B O6B 74.70(15) . . ?
O2B U1B O14B 123.54(15) . . ?
O5B U1B O2B 73.17(15) . . ?
O5B U1B O6B 77.39(15) . . ?
O5B U1B O10B 72.12(15) . . ?
O5B U1B O14B 137.11(15) . . ?
O6B U1B O14B 141.95(15) . . ?
O9B U1B O2B 75.70(16) . . ?
O9B U1B O5B 75.45(16) . . ?
O9B U1B O6B 144.39(15) . . ?
O9B U1B O10B 87.83(16) . . ?
O9B U1B O13B 143.53(15) . . ?
O9B U1B O14B 72.38(15) . . ?
O10B U1B O2B 144.32(15) . . ?
O10B U1B O6B 105.24(15) . . ?
O10B U1B O14B 79.01(15) . . ?
O13B U1B O2B 136.56(16) . . ?
O13B U1B O5B 123.65(16) . . ?
O13B U1B O6B 71.71(15) . . ?
O13B U1B O10B 72.25(16) . . ?
O13B U1B O14B 73.97(15) . . ?
O2B P1B O3B 115.2(3) . . ?
O2B P1B O4B 111.3(3) . . ?
O2B P1B C2B 109.9(3) . . ?
O3B P1B O4B 103.0(3) . . ?
O3B P1B C2B 103.1(3) . . ?
O4B P1B C2B 114.1(3) . . ?
O6B P2B O7B 112.4(3) . . ?
O6B P2B O8B 113.4(3) . . ?
O6B P2B C53B 109.7(3) . . ?
O7B P2B C53B 111.7(3) . . ?
O8B P2B O7B 101.5(2) . . ?
O8B P2B C53B 107.8(3) . . ?
O10B P3B O11B 113.4(3) . . ?
O10B P3B O12B 113.6(3) . . ?
O10B P3B C19B 107.7(3) . . ?
O11B P3B O12B 98.4(3) . . ?
O11B P3B C19B 111.8(3) . . ?
O12B P3B C19B 111.9(3) . . ?
O14B P4B O15B 113.8(3) . . ?
O14B P4B O16B 113.2(3) . . ?
O14B P4B C36B 109.3(3) . . ?
O15B P4B O16B 101.5(3) . . ?
O15B P4B C36B 110.6(3) . . ?
O16B P4B C36B 108.2(3) . . ?
C1B O1B U1B 141.3(4) . . ?
P1B O2B U1B 142.7(3) . . ?
C12B O3B P1B 123.9(4) . . ?
C15B O4B P1B 121.7(4) . . ?
C18B O5B U1B 139.3(4) . . ?
P2B O6B U1B 145.1(3) . . ?
C29B O7B P2B 121.4(4) . . ?
C32B O8B P2B 121.4(4) . . ?
C35B O9B U1B 141.3(4) . . ?
P3B O10B U1B 144.2(3) . . ?
C46B O11B P3B 117.5(4) . . ?
C49B O12B P3B 122.7(4) . . ?
C52B O13B U1B 141.5(4) . . ?
P4B O14B U1B 141.7(3) . . ?
C63B O15B P4B 121.6(4) . . ?
C66B O16B P4B 122.4(4) . . ?
N2B N1B C5B 119.4(5) . . ?
C1B N1B N2B 111.2(5) . . ?
C1B N1B C5B 129.4(5) . . ?
C3B N2B N1B 105.8(5) . . ?
N4B N3B C22B 119.0(5) . . ?
C18B N3B N4B 111.0(5) . . ?
C18B N3B C22B 128.9(5) . . ?
C20B N4B N3B 105.9(5) . . ?
N6B N5B C39B 119.1(5) . . ?
C35B N5B N6B 111.5(5) . . ?
C35B N5B C39B 128.8(5) . . ?
C37B N6B N5B 105.5(5) . . ?
N8B N7B C56B 118.7(5) . . ?
C52B N7B N8B 112.0(5) . . ?
C52B N7B C56B 128.6(6) . . ?
C54B N8B N7B 105.2(5) . . ?
O1B C1B N1B 125.0(6) . . ?
O1B C1B C2B 128.8(6) . . ?
N1B C1B C2B 106.2(6) . . ?
C1B C2B P1B 122.4(5) . . ?
C1B C2B C3B 105.3(6) . . ?
C3B C2B P1B 130.9(5) . . ?
N2B C3B C2B 111.4(6) . . ?
N2B C3B C4B 121.2(6) . . ?
C2B C3B C4B 127.3(6) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C6B C5B N1B 121.3(6) . . ?
C6B C5B C10B 120.1(6) . . ?
C10B C5B N1B 118.6(6) . . ?
C5B C6B H6B 120.6 . . ?
C5B C6B C7B 118.8(6) . . ?
C7B C6B H6B 120.6 . . ?
C6B C7B H7B 118.8 . . ?
C8B C7B C6B 122.4(7) . . ?
C8B C7B H7B 118.8 . . ?
C7B C8B C9B 117.4(7) . . ?
C7B C8B C11B 121.3(7) . . ?
C9B C8B C11B 121.4(7) . . ?
C8B C9B H9B 119.0 . . ?
C8B C9B C10B 121.9(6) . . ?
C10B C9B H9B 119.0 . . ?
C5B C10B C9B 119.2(6) . . ?
C5B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O3B C12B H12B 110.2 . . ?
O3B C12B C13B 107.4(9) . . ?
O3B C12B C14B 104.8(7) . . ?
C13B C12B H12B 110.2 . . ?
C13B C12B C14B 113.9(9) . . ?
C14B C12B H12B 110.2 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
H14E C14B H14F 109.5 . . ?
H14E C14B H14D 109.5 . . ?
H14F C14B H14D 109.5 . . ?
O4B C15B H15B 109.7 . . ?
O4B C15B C16B 104.9(6) . . ?
O4B C15B C17B 109.9(6) . . ?
C16B C15B H15B 109.7 . . ?
C16B C15B C17B 112.7(8) . . ?
C17B C15B H15B 109.7 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
O5B C18B N3B 124.1(6) . . ?
O5B C18B C19B 129.3(6) . . ?
N3B C18B C19B 106.5(5) . . ?
C18B C19B P3B 124.0(5) . . ?
C18B C19B C20B 104.6(6) . . ?
C20B C19B P3B 130.7(5) . . ?
N4B C20B C19B 111.9(6) . . ?
N4B C20B C21B 121.4(6) . . ?
C19B C20B C21B 126.7(6) . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21E C21B H21D 109.5 . . ?
H21E C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
C23B C22B N3B 119.0(6) . . ?
C27B C22B N3B 122.0(6) . . ?
C27B C22B C23B 119.0(6) . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B C22B 120.3(6) . . ?
C24B C23B H23B 119.8 . . ?
C23B C24B H24B 119.1 . . ?
C23B C24B C25B 121.9(6) . . ?
C25B C24B H24B 119.1 . . ?
C24B C25B C26B 116.9(6) . . ?
C24B C25B C28B 121.1(6) . . ?
C26B C25B C28B 121.9(6) . . ?
C25B C26B H26B 118.9 . . ?
C27B C26B C25B 122.3(6) . . ?
C27B C26B H26B 118.9 . . ?
C22B C27B H27B 120.2 . . ?
C26B C27B C22B 119.6(6) . . ?
C26B C27B H27B 120.2 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O7B C29B H29B 109.2 . . ?
O7B C29B C30B 106.4(6) . . ?
O7B C29B C31B 110.1(6) . . ?
C30B C29B H29B 109.2 . . ?
C31B C29B H29B 109.2 . . ?
C31B C29B C30B 112.7(7) . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O8B C32B H32B 109.5 . . ?
O8B C32B C33B 109.6(6) . . ?
O8B C32B C34B 105.5(6) . . ?
C33B C32B H32B 109.5 . . ?
C33B C32B C34B 113.1(7) . . ?
C34B C32B H32B 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34F C34B H34D 109.5 . . ?
H34F C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
O9B C35B N5B 122.9(6) . . ?
O9B C35B C36B 130.9(7) . . ?
N5B C35B C36B 106.2(6) . . ?
C35B C36B P4B 121.5(5) . . ?
C35B C36B C37B 104.8(6) . . ?
C37B C36B P4B 133.7(5) . . ?
N6B C37B C36B 112.0(6) . . ?
N6B C37B C38B 121.1(6) . . ?
C36B C37B C38B 126.9(6) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40B C39B N5B 121.1(6) . . ?
C44B C39B N5B 119.6(6) . . ?
C44B C39B C40B 119.4(6) . . ?
C39B C40B H40B 120.3 . . ?
C41B C40B C39B 119.4(6) . . ?
C41B C40B H40B 120.3 . . ?
C40B C41B H41B 119.2 . . ?
C42B C41B C40B 121.6(7) . . ?
C42B C41B H41B 119.2 . . ?
C41B C42B C43B 118.3(7) . . ?
C41B C42B C45B 121.2(7) . . ?
C43B C42B C45B 120.5(7) . . ?
C42B C43B H43B 119.5 . . ?
C44B C43B C42B 121.0(7) . . ?
C44B C43B H43B 119.5 . . ?
C39B C44B C43B 120.4(7) . . ?
C39B C44B H44B 119.8 . . ?
C43B C44B H44B 119.8 . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O11B C46B H46B 109.4 . . ?
O11B C46B C47B 105.9(6) . . ?
O11B C46B C48B 109.2(6) . . ?
C47B C46B H46B 109.4 . . ?
C47B C46B C48B 113.6(7) . . ?
C48B C46B H46B 109.4 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46B C48B H48D 109.5 . . ?
C46B C48B H48E 109.5 . . ?
C46B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O12B C49B H49B 109.2 . . ?
O12B C49B C50B 111.0(6) . . ?
O12B C49B C51B 105.1(6) . . ?
C50B C49B H49B 109.2 . . ?
C51B C49B H49B 109.2 . . ?
C51B C49B C50B 112.9(6) . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
O13B C52B N7B 124.1(6) . . ?
O13B C52B C53B 130.9(6) . . ?
N7B C52B C53B 105.0(6) . . ?
C52B C53B P2B 120.7(5) . . ?
C52B C53B C54B 105.6(6) . . ?
C54B C53B P2B 133.3(5) . . ?
N8B C54B C53B 112.2(6) . . ?
N8B C54B C55B 120.7(6) . . ?
C53B C54B C55B 127.2(6) . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C57B C56B N7B 120.2(7) . . ?
C61B C56B N7B 119.2(6) . . ?
C61B C56B C57B 120.5(7) . . ?
C56B C57B H57B 121.0 . . ?
C58B C57B C56B 118.1(8) . . ?
C58B C57B H57B 121.0 . . ?
C57B C58B H58B 118.8 . . ?
C59B C58B C57B 122.4(8) . . ?
C59B C58B H58B 118.8 . . ?
C58B C59B C60B 117.5(7) . . ?
C58B C59B C62B 120.7(8) . . ?
C60B C59B C62B 121.8(8) . . ?
C59B C60B H60B 118.9 . . ?
C61B C60B C59B 122.3(8) . . ?
C61B C60B H60B 118.9 . . ?
C56B C61B C60B 119.1(7) . . ?
C56B C61B H61B 120.4 . . ?
C60B C61B H61B 120.4 . . ?
C59B C62B H62E 109.5 . . ?
C59B C62B H62F 109.5 . . ?
C59B C62B H62D 109.5 . . ?
H62E C62B H62F 109.5 . . ?
H62E C62B H62D 109.5 . . ?
H62F C62B H62D 109.5 . . ?
O15B C63B H63B 109.1 . . ?
O15B C63B C64B 110.4(6) . . ?
O15B C63B C65B 105.9(6) . . ?
C64B C63B H63B 109.1 . . ?
C64B C63B C65B 113.1(7) . . ?
C65B C63B H63B 109.1 . . ?
C63B C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
C63B C64B H64D 109.5 . . ?
H64E C64B H64F 109.5 . . ?
H64E C64B H64D 109.5 . . ?
H64F C64B H64D 109.5 . . ?
C63B C65B H65D 109.5 . . ?
C63B C65B H65E 109.5 . . ?
C63B C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
O16B C66B H66B 109.4 . . ?
O16B C66B C67B 109.2(6) . . ?
O16B C66B C68B 106.2(6) . . ?
C67B C66B H66B 109.4 . . ?
C68B C66B H66B 109.4 . . ?
C68B C66B C67B 113.3(6) . . ?
C66B C67B H67E 109.5 . . ?
C66B C67B H67F 109.5 . . ?
C66B C67B H67D 109.5 . . ?
H67E C67B H67F 109.5 . . ?
H67E C67B H67D 109.5 . . ?
H67F C67B H67D 109.5 . . ?
C66B C68B H68E 109.5 . . ?
C66B C68B H68D 109.5 . . ?
C66B C68B H68F 109.5 . . ?
H68E C68B H68D 109.5 . . ?
H68E C68B H68F 109.5 . . ?
H68D C68B H68F 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
U1A O1A 2.260(4) . ?
U1A O2A 2.443(4) . ?
U1A O5A 2.278(4) . ?
U1A O6A 2.416(4) . ?
U1A O9A 2.301(4) . ?
U1A O10A 2.385(4) . ?
U1A O13A 2.357(4) . ?
U1A O14A 2.393(4) . ?
P1A O2A 1.503(5) . ?
P1A O3A 1.563(5) . ?
P1A O4A 1.573(5) . ?
P1A C2A 1.730(7) . ?
P2A O6A 1.513(5) . ?
P2A O7A 1.569(5) . ?
P2A O8A 1.564(5) . ?
P2A C19A 1.728(6) . ?
P3A O10A 1.510(4) . ?
P3A O11A 1.574(5) . ?
P3A O12A 1.562(5) . ?
P3A C36A 1.729(7) . ?
P4A O14A 1.505(5) . ?
P4A O15A 1.563(5) . ?
P4A O16A 1.579(5) . ?
P4A C53A 1.729(6) . ?
O1A C1A 1.301(7) . ?
O3A C12A 1.465(8) . ?
O4A C15A 1.462(8) . ?
O5A C18A 1.298(8) . ?
O7A C29A 1.475(8) . ?
O8A C32A 1.471(8) . ?
O9A C35A 1.291(7) . ?
O11A C46A 1.467(9) . ?
O12A C49A 1.477(8) . ?
O13A C52A 1.299(8) . ?
O15A C63A 1.472(8) . ?
O16A C66A 1.483(8) . ?
N1A N2A 1.390(7) . ?
N1A C1A 1.378(8) . ?
N1A C5A 1.421(8) . ?
N2A C3A 1.307(9) . ?
N3A N4A 1.381(8) . ?
N3A C18A 1.371(8) . ?
N3A C22A 1.422(8) . ?
N4A C20A 1.312(9) . ?
N5A N6A 1.399(7) . ?
N5A C35A 1.372(8) . ?
N5A C39A 1.429(8) . ?
N6A C37A 1.318(9) . ?
N7A N8A 1.387(8) . ?
N7A C52A 1.385(8) . ?
N7A C56A 1.430(8) . ?
N8A C54A 1.308(8) . ?
C1A C2A 1.399(9) . ?
C2A C3A 1.436(9) . ?
C3A C4A 1.490(9) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C6A 1.409(9) . ?
C5A C10A 1.373(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.384(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.402(10) . ?
C8A C9A 1.382(10) . ?
C8A C11A 1.525(10) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.398(9) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 1.0000 . ?
C12A C13A 1.508(10) . ?
C12A C14A 1.519(10) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.506(9) . ?
C15A C17A 1.517(10) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.406(8) . ?
C19A C20A 1.427(9) . ?
C20A C21A 1.489(9) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.388(10) . ?
C22A C27A 1.389(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.408(9) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.382(10) . ?
C25A C26A 1.384(11) . ?
C25A C28A 1.524(10) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.386(10) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 1.0000 . ?
C29A C30A 1.506(12) . ?
C29A C31A 1.523(10) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 1.0000 . ?
C32A C33A 1.513(11) . ?
C32A C34A 1.510(10) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.393(9) . ?
C36A C37A 1.427(8) . ?
C37A C38A 1.492(9) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A C40A 1.398(9) . ?
C39A C44A 1.383(9) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.393(9) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.383(9) . ?
C42A C43A 1.385(10) . ?
C42A C45A 1.515(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.389(10) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 1.0000 . ?
C46A C47A 1.495(13) . ?
C46A C48A 1.513(12) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 1.0000 . ?
C49A C50A 1.487(10) . ?
C49A C51A 1.494(10) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A C53A 1.396(9) . ?
C53A C54A 1.423(9) . ?
C54A C55A 1.492(9) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A C57A 1.380(10) . ?
C56A C61A 1.392(9) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.393(9) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.388(10) . ?
C59A C60A 1.389(10) . ?
C59A C62A 1.508(9) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.391(9) . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 1.0000 . ?
C63A C64A 1.512(10) . ?
C63A C65A 1.509(10) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A H66A 1.0000 . ?
C66A C67A 1.527(10) . ?
C66A C68A 1.509(9) . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
U1B O1B 2.279(4) . ?
U1B O2B 2.370(4) . ?
U1B O5B 2.347(4) . ?
U1B O6B 2.379(4) . ?
U1B O9B 2.284(4) . ?
U1B O10B 2.364(4) . ?
U1B O13B 2.327(5) . ?
U1B O14B 2.389(4) . ?
P1B O2B 1.510(5) . ?
P1B O3B 1.566(5) . ?
P1B O4B 1.570(5) . ?
P1B C2B 1.731(7) . ?
P2B O6B 1.508(5) . ?
P2B O7B 1.573(5) . ?
P2B O8B 1.569(5) . ?
P2B C53B 1.733(7) . ?
P3B O10B 1.505(4) . ?
P3B O11B 1.568(5) . ?
P3B O12B 1.570(5) . ?
P3B C19B 1.717(7) . ?
P4B O14B 1.510(5) . ?
P4B O15B 1.566(5) . ?
P4B O16B 1.578(5) . ?
P4B C36B 1.727(7) . ?
O1B C1B 1.299(8) . ?
O3B C12B 1.449(9) . ?
O4B C15B 1.470(8) . ?
O5B C18B 1.295(7) . ?
O7B C29B 1.481(8) . ?
O8B C32B 1.473(8) . ?
O9B C35B 1.299(8) . ?
O11B C46B 1.472(8) . ?
O12B C49B 1.477(8) . ?
O13B C52B 1.288(8) . ?
O15B C63B 1.456(9) . ?
O16B C66B 1.461(8) . ?
N1B N2B 1.378(7) . ?
N1B C1B 1.375(8) . ?
N1B C5B 1.422(8) . ?
N2B C3B 1.319(9) . ?
N3B N4B 1.394(7) . ?
N3B C18B 1.380(8) . ?
N3B C22B 1.413(9) . ?
N4B C20B 1.306(9) . ?
N5B N6B 1.383(7) . ?
N5B C35B 1.372(9) . ?
N5B C39B 1.419(8) . ?
N6B C37B 1.301(9) . ?
N7B N8B 1.387(8) . ?
N7B C52B 1.371(8) . ?
N7B C56B 1.430(8) . ?
N8B C54B 1.310(9) . ?
C1B C2B 1.392(9) . ?
C2B C3B 1.419(9) . ?
C3B C4B 1.483(10) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B C6B 1.390(9) . ?
C5B C10B 1.393(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.394(10) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.385(10) . ?
C8B C9B 1.386(10) . ?
C8B C11B 1.503(10) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.393(10) . ?
C10B H10B 0.9500 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12B 1.0000 . ?
C12B C13B 1.482(15) . ?
C12B C14B 1.520(14) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14B H14D 0.9800 . ?
C15B H15B 1.0000 . ?
C15B C16B 1.491(11) . ?
C15B C17B 1.509(11) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C19B 1.397(9) . ?
C19B C20B 1.442(9) . ?
C20B C21B 1.500(9) . ?
C21B H21E 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.395(9) . ?
C22B C27B 1.392(9) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.381(10) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.390(10) . ?
C25B C26B 1.397(10) . ?
C25B C28B 1.513(10) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.387(10) . ?
C27B H27B 0.9500 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29B 1.0000 . ?
C29B C30B 1.511(12) . ?
C29B C31B 1.489(12) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32B 1.0000 . ?
C32B C33B 1.505(11) . ?
C32B C34B 1.513(11) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C35B C36B 1.389(9) . ?
C36B C37B 1.432(9) . ?
C37B C38B 1.494(9) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B C40B 1.400(9) . ?
C39B C44B 1.375(9) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.392(10) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.372(11) . ?
C42B C43B 1.395(11) . ?
C42B C45B 1.514(10) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.386(10) . ?
C44B H44B 0.9500 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46B 1.0000 . ?
C46B C47B 1.490(11) . ?
C46B C48B 1.514(11) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49B 1.0000 . ?
C49B C50B 1.521(10) . ?
C49B C51B 1.499(10) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B C53B 1.410(9) . ?
C53B C54B 1.411(9) . ?
C54B C55B 1.494(9) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B C57B 1.407(10) . ?
C56B C61B 1.384(11) . ?
C57B H57B 0.9500 . ?
C57B C58B 1.396(11) . ?
C58B H58B 0.9500 . ?
C58B C59B 1.382(13) . ?
C59B C60B 1.389(12) . ?
C59B C62B 1.514(11) . ?
C60B H60B 0.9500 . ?
C60B C61B 1.384(10) . ?
C61B H61B 0.9500 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C62B H62D 0.9800 . ?
C63B H63B 1.0000 . ?
C63B C64B 1.507(10) . ?
C63B C65B 1.513(10) . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C64B H64D 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66B 1.0000 . ?
C66B C67B 1.510(10) . ?
C66B C68B 1.506(10) . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C67B H67D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68F 0.9800 . ?
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
-1.0008 0.0001 0.9987 -0.0530 0.0223 -0.0109
1.0008 -0.0001 -0.9987 0.0530 -0.0223 0.0109
-4.0003 0.0003 -1.0083 -0.0439 0.2022 0.0269
4.0003 -0.0003 1.0083 0.0439 -0.2022 -0.0269
-10.0139 -6.9935 7.0276 -0.2056 0.4431 -0.8483
10.0139 6.9935 -7.0276 0.2056 -0.4431 0.8483
