#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:42:55 +0200 (lun 05 de abr de 2021) $
#$Revision: 263741 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/66/7706614.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_7706614
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         'C53 H75 Ce N7 O12 P3'
_chemical_formula_sum            'C53 H75 Ce N7 O12 P3'
_chemical_formula_weight         1235.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-26
_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                91.504(2)
_cell_angle_beta                 90.766(2)
_cell_angle_gamma                111.160(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6391(3)
_cell_length_b                   13.3055(3)
_cell_length_c                   20.5728(3)
_cell_measurement_reflns_used    18881
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7693
_cell_measurement_theta_min      3.5632
_cell_volume                     2969.26(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00   4.00   0.50    3.00    --  -38.50  15.00 -20.00  174
  2  ω   -113.00   7.00   0.50    3.00    --  -38.50 -15.00 169.00  240
  3  ω     25.00  76.00   0.50    3.00    --   42.25 -15.00 169.00  102
  4  ω     67.00  97.00   0.50    3.00    --   42.25  15.00 -20.00   60
  5  ω     98.00 123.00   0.50   12.00    --  111.00  15.00 -20.00   50
  6  ω     34.00 105.00   0.50   12.00    --  111.00 -15.00 169.00  142
  7  ω     10.00  36.00   0.50    3.00    --  -38.50  15.00 -20.00   52
  8  ω   -107.00 -75.00   0.50    3.00    --  -38.50 -64.00 172.70   64
  9  ω    -82.00  -6.00   0.50    3.00    --  -38.50 125.00 120.00  152
 10  ω   -106.00 -64.00   0.50    3.00    --  -38.50 -57.00 -30.00   84
 11  ω    -87.00  -6.00   0.50    3.00    --  -38.50 125.00 -90.00  162
 12  ω    -38.00 -10.00   0.50    3.00    --  -38.50 -64.00 172.70   56
 13  ω    -59.00 -13.00   0.50    3.00    --  -38.50 -57.00 -30.00   92
 14  ω     20.00  69.00   0.50    3.00    --   42.25  38.00  30.00   98
 15  ω     27.00  83.00   0.50    3.00    --   42.25-125.00 120.00  112
 16  ω     13.00  41.00   0.50    3.00    --   46.00  82.00-102.12   56
 17  ω     13.00  38.00   0.50    3.00    --   46.00  82.00 123.28   50
 18  ω     14.00  39.00   0.50    3.00    --   46.00  79.00-163.46   50
 19  ω     14.00  39.00   0.50    3.00    --   46.00  80.00  59.38   50
 20  ω     14.00  39.00   0.50    3.00    --   46.00  78.00 -17.45   50
 21  ω     82.00 110.00   0.50    3.00    --   58.00  72.00 120.70   56
 22  ω     29.00  67.00   0.50    3.00    --   58.00  73.00  76.17   76
 23  ω     28.00  56.00   0.50    3.00    --   58.00  72.00 120.70   56
 24  ω     32.00  75.00   0.50    3.00    --   62.00  73.00-100.05   86
 25  ω     32.00  58.00   0.50    3.00    --   62.00  73.00-161.45   52
 26  ω    106.00 134.00   0.50    3.00    --   62.00  73.00-127.42   56
 27  ω     31.00  59.00   0.50    3.00    --   62.00  74.00 -27.02   56
 28  ω     31.00  59.00   0.50    3.00    --   62.00  74.00 148.34   56
 29  ω     33.00  78.00   0.50    3.00    --   62.00  73.00-127.42   90
 30  ω     36.00  80.00   0.50    3.00    --   66.00  71.00  41.06   88
 31  ω     36.00  64.00   0.50    3.00    --   66.00  73.00  -4.72   56
 32  ω     41.00  68.00   0.50    3.00    --   70.00  67.00 159.76   54
 33  ω     43.00  75.00   0.50    3.00    --   70.00  59.00 103.77   64
 34  ω     44.00  72.00   0.50    3.00    --   74.00  72.00 -25.83   56
 35  ω     47.00 122.00   0.50    3.00    --   74.00  64.00 115.82  150
 36  ω     43.00  71.00   0.50    3.00    --   74.00  74.00 -87.12   56
 37  ω     45.00 117.00   0.50    3.00    --   74.00  71.00 -61.41  144
 38  ω     51.00  76.00   0.50   12.00    --   78.00  64.00-147.08   50
 39  ω     49.00  75.00   0.50   12.00    --   78.00  73.00-131.39   52
 40  ω     48.00 102.00   0.50   12.00    --   78.00  70.00   1.29  108
 41  ω    116.00 144.00   0.50   12.00    --   82.00  68.00 178.94   56
 42  ω     53.00  82.00   0.50   12.00    --   82.00  68.00 178.94   58
 43  ω     52.00  82.00   0.50   12.00    --   82.00  71.00 156.83   60
 44  ω     59.00  89.00   0.50   12.00    --   86.00  57.00 -30.42   60
 45  ω     61.00  96.00   0.50   12.00    --   90.00  67.00  19.73   70
 46  ω     61.00  89.00   0.50   12.00    --   90.00  71.00 -99.07   56
 47  ω    125.00 153.00   0.50   12.00    --   90.00  67.00  19.73   56
 48  ω     71.00  99.00   0.50   12.00    --   98.00  58.00-119.62   56
 49  ω     73.00 101.00   0.50   12.00    --   98.00  55.00 -24.72   56
 50  ω     71.00 102.00   0.50   12.00    --  102.00  74.00   5.78   62
 51  ω     76.00 104.00   0.50   12.00    --  106.00  71.00 155.75   56
 52  ω     83.00 155.00   0.50   12.00    --  111.00  61.00  60.00  144
 53  ω     83.00 173.00   0.50   12.00    --  111.00  61.00-150.00  180
 54  ω     83.00 167.00   0.50   12.00    --  111.00  61.00 -30.00  168
 55  ω     38.00  76.00   0.50   12.00    --  111.00 -94.00 -60.00   76
 56  ω     83.00 174.00   0.50   12.00    --  111.00  61.00 -90.00  182
 57  ω     83.00 177.00   0.50   12.00    --  111.00  61.00 150.00  188
 58  ω     89.00 118.00   0.50   12.00    --  111.00  45.00-150.00   58
 59  ω     83.00 160.00   0.50   12.00    --  111.00  61.00 -60.00  154
 60  ω     87.00 142.00   0.50   12.00    --  111.00  45.00 120.00  110
 61  ω     83.00 174.00   0.50   12.00    --  111.00  61.00-120.00  182
 62  ω     83.00 178.00   0.50   12.00    --  111.00  61.00  90.00  190
 63  ω     78.00 107.00   0.50   12.00    --  111.00 -94.00 -60.00   58
 64  ω     60.00 107.00   0.50   12.00    --  111.00 -94.00-150.00   94
 65  ω     39.00 107.00   0.50   12.00    --  111.00 -94.00 -90.00  136
 66  ω     82.00 107.00   0.50   12.00    --  111.00 -94.00 -30.00   50
 67  ω     40.00 129.00   0.50   12.00    --  111.00 -45.00 150.00  178
 68  ω     39.00  80.00   0.50   12.00    --  111.00 -94.00 -30.00   82
 69  ω     83.00 172.00   0.50   12.00    --  111.00  61.00 120.00  178
 70  ω    122.00 176.00   0.50   12.00    --  111.00  61.00-180.00  108
 71  ω     84.00 177.00   0.50   12.00    --  111.00  59.00  -5.41  186
 72  ω     83.00 112.00   0.50   12.00    --  111.00  61.00-180.00   58
 73  ω     66.00 107.00   0.50   12.00    --  111.00 -94.00 120.00   82
 74  ω     40.00 111.00   0.50   12.00    --  111.00-125.00-150.00  142
 75  ω     47.00 128.00   0.50   12.00    --  111.00 -45.00 -30.00  162
 76  ω     83.00 141.00   0.50   12.00    --  111.00  61.00  30.00  116
 77  ω     34.00 107.00   0.50   12.00    --  111.00 -94.00   0.00  146
 78  ω     89.00 140.00   0.50   12.00    --  111.00  45.00  60.00  102
 79  ω     70.00 133.00   0.50   12.00    --  111.00 -45.00  30.00  126
 80  ω     65.00 106.00   0.50   12.00    --  111.00 -94.00  60.00   82
;
_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      -0.1312137271
_diffrn_orient_matrix_UB_12      -0.0845002863
_diffrn_orient_matrix_UB_13      0.0042784685
_diffrn_orient_matrix_UB_21      0.0542103899
_diffrn_orient_matrix_UB_22      -0.0873408644
_diffrn_orient_matrix_UB_23      0.0139750843
_diffrn_orient_matrix_UB_31      0.0008774644
_diffrn_orient_matrix_UB_32      0.0257487022
_diffrn_orient_matrix_UB_33      0.0734924436
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.206
_diffrn_reflns_theta_min         3.564
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.208
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.405
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         12352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0628P)²+2.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11755
_reflns_number_total             12352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00365h2.cif
_cod_data_source_block           jjw1250
_cod_depositor_comments
'Adding full bibliography for 7706609--7706617.cif.'
_cod_original_cell_volume        2969.24(12)
_cod_database_code               7706614
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C53H75CeN7O12P3
_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   0.797
_shelx_estimated_absorpt_t_min   0.425
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C12(H12), C15(H15), C29(H29), C32(H32), C46(H46), C49(H49)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C23(H23), C24(H24), C26(H26), C27(H27),
 C40(H40), C41(H41), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C)
;
_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 1.943
_oxdiff_exptl_absorpt_empirical_full_min 0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.72366(2) 0.70343(2) 0.25628(2) 0.01658(6) Uani 1 1 d . . . . .
P1 P 0.60472(7) 0.41003(5) 0.27230(4) 0.02173(15) Uani 1 1 d . . . . .
P2 P 0.79518(6) 0.88425(5) 0.40144(4) 0.02007(14) Uani 1 1 d . . . . .
P3 P 0.80125(6) 0.84151(6) 0.10167(3) 0.01982(14) Uani 1 1 d . . . . .
O1 O 0.55506(18) 0.59436(15) 0.18690(10) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.70535(18) 0.51914(16) 0.27359(10) 0.0232(4) Uani 1 1 d . . . . .
O3 O 0.6419(2) 0.31904(16) 0.23898(11) 0.0275(5) Uani 1 1 d . . . . .
O4 O 0.5751(2) 0.36002(16) 0.34099(11) 0.0266(4) Uani 1 1 d . . . . .
O5 O 0.57366(17) 0.67145(15) 0.33816(10) 0.0193(4) Uani 1 1 d . . . . .
O6 O 0.82711(18) 0.82809(16) 0.34452(10) 0.0222(4) Uani 1 1 d . . . . .
O7 O 0.87668(19) 0.89138(16) 0.46409(11) 0.0244(4) Uani 1 1 d . . . . .
O8 O 0.82959(19) 1.00873(16) 0.39335(11) 0.0251(4) Uani 1 1 d . . . . .
O9 O 0.63896(17) 0.83586(15) 0.23133(10) 0.0195(4) Uani 1 1 d . . . . .
O10 O 0.82986(18) 0.78879(16) 0.16025(10) 0.0230(4) Uani 1 1 d . . . . .
O11 O 0.91404(18) 0.93740(17) 0.07637(10) 0.0236(4) Uani 1 1 d . . . . .
O12 O 0.77656(19) 0.76949(16) 0.03746(10) 0.0242(4) Uani 1 1 d . . . . .
N1 N 0.3488(2) 0.47385(18) 0.17510(12) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.2766(2) 0.37080(19) 0.19433(13) 0.0239(5) Uani 1 1 d . . . . .
N3 N 0.4429(2) 0.71606(19) 0.41011(11) 0.0189(4) Uani 1 1 d . . . . .
N4 N 0.4511(2) 0.7924(2) 0.45918(12) 0.0228(5) Uani 1 1 d . . . . .
N5 N 0.5274(2) 0.91419(18) 0.16735(12) 0.0187(4) Uani 1 1 d . . . . .
N6 N 0.5259(2) 0.9486(2) 0.10391(12) 0.0219(5) Uani 1 1 d . . . . .
N7 N 0.9494(2) 0.6935(2) 0.25996(15) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.4694(3) 0.5039(2) 0.19813(14) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.4734(3) 0.4158(2) 0.23404(14) 0.0223(6) Uani 1 1 d . . . . .
C3 C 0.3510(3) 0.3376(2) 0.22907(15) 0.0243(6) Uani 1 1 d . . . . .
C4 C 0.3040(3) 0.2289(2) 0.25857(17) 0.0318(7) Uani 1 1 d . . . . .
H4A H 0.317058 0.237243 0.305864 0.048 Uiso 1 1 calc GR . . . .
H4B H 0.348419 0.184671 0.240826 0.048 Uiso 1 1 calc GR . . . .
H4C H 0.215769 0.193698 0.248309 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.2926(3) 0.5321(2) 0.13752(14) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.3592(3) 0.6364(2) 0.11762(15) 0.0235(6) Uani 1 1 d . . . . .
H6 H 0.444510 0.669496 0.128505 0.028 Uiso 1 1 calc R . . . .
C7 C 0.3001(3) 0.6915(2) 0.08183(16) 0.0266(6) Uani 1 1 d . . . . .
H7 H 0.346409 0.762111 0.068302 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1751(3) 0.6466(3) 0.06517(16) 0.0275(6) Uani 1 1 d . . . . .
C9 C 0.1107(3) 0.5417(3) 0.08449(17) 0.0291(6) Uani 1 1 d . . . . .
H9 H 0.025727 0.508553 0.072959 0.035 Uiso 1 1 calc R . . . .
C10 C 0.1676(3) 0.4842(2) 0.12023(16) 0.0268(6) Uani 1 1 d . . . . .
H10 H 0.121633 0.412964 0.132764 0.032 Uiso 1 1 calc R . . . .
C11 C 0.1117(3) 0.7103(3) 0.0292(2) 0.0375(8) Uani 1 1 d . . . . .
H11A H 0.074940 0.745884 0.060568 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.046991 0.661614 0.000143 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.172070 0.764915 0.003580 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.6679(3) 0.3249(3) 0.16946(17) 0.0324(7) Uani 1 1 d . . . . .
H12 H 0.632733 0.375277 0.149120 0.039 Uiso 1 1 calc R . . . .
C13 C 0.8049(4) 0.3667(4) 0.1615(2) 0.0510(10) Uani 1 1 d . . . . .
H13A H 0.841192 0.438767 0.182195 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.823418 0.370619 0.115109 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.839658 0.318007 0.182042 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.6047(5) 0.2130(4) 0.1400(2) 0.0563(12) Uani 1 1 d . . . . .
H14A H 0.636125 0.162774 0.161424 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.621334 0.213199 0.093458 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.515668 0.190180 0.146117 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.5722(3) 0.4297(2) 0.39726(15) 0.0248(6) Uani 1 1 d . . . . .
H15 H 0.567832 0.498883 0.381796 0.030 Uiso 1 1 calc R . . . .
C16 C 0.6896(3) 0.4526(3) 0.43693(18) 0.0386(8) Uani 1 1 d . . . . .
H16A H 0.696142 0.384346 0.449735 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.688347 0.495962 0.475945 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.760578 0.492175 0.410828 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.4571(3) 0.3693(3) 0.43348(19) 0.0343(7) Uani 1 1 d . . . . .
H17A H 0.384501 0.359209 0.405698 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.453771 0.410712 0.473052 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.458362 0.298802 0.445234 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.5562(2) 0.7316(2) 0.38367(14) 0.0191(5) Uani 1 1 d . . . . .
C19 C 0.6398(3) 0.8231(2) 0.41727(14) 0.0213(5) Uani 1 1 d . . . . .
C20 C 0.5682(3) 0.8553(2) 0.46351(14) 0.0226(6) Uani 1 1 d . . . . .
C21 C 0.6131(3) 0.9427(3) 0.51464(17) 0.0308(7) Uani 1 1 d . . . . .
H21A H 0.640622 1.012881 0.494209 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.682081 0.934973 0.539133 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.546142 0.937670 0.544265 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.3253(2) 0.6374(2) 0.39348(14) 0.0201(5) Uani 1 1 d . . . . .
C23 C 0.3120(3) 0.5484(2) 0.35280(15) 0.0222(6) Uani 1 1 d . . . . .
H23 H 0.382551 0.538897 0.335242 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1946(3) 0.4733(2) 0.33787(17) 0.0276(6) Uani 1 1 d . . . . .
H24 H 0.186648 0.412604 0.310294 0.033 Uiso 1 1 calc R . . . .
C25 C 0.0893(3) 0.4845(2) 0.36211(18) 0.0291(7) Uani 1 1 d . . . . .
C26 C 0.1047(3) 0.5736(3) 0.40329(17) 0.0298(7) Uani 1 1 d . . . . .
H26 H 0.034108 0.582195 0.421495 0.036 Uiso 1 1 calc R . . . .
C27 C 0.2204(3) 0.6500(2) 0.41843(16) 0.0261(6) Uani 1 1 d . . . . .
H27 H 0.228042 0.710907 0.445749 0.031 Uiso 1 1 calc R . . . .
C28 C -0.0384(3) 0.4052(3) 0.3439(2) 0.0447(10) Uani 1 1 d . . . . .
H28A H -0.078427 0.368972 0.382837 0.067 Uiso 1 1 calc GR . . . .
H28B H -0.031963 0.351523 0.312050 0.067 Uiso 1 1 calc GR . . . .
H28C H -0.087528 0.443918 0.324911 0.067 Uiso 1 1 calc GR . . . .
C29 C 0.8732(3) 0.7922(2) 0.49489(16) 0.0263(6) Uani 1 1 d . . . . .
H29 H 0.799000 0.730223 0.478742 0.032 Uiso 1 1 calc R . . . .
C30 C 0.8660(3) 0.8092(3) 0.56698(16) 0.0304(7) Uani 1 1 d . . . . .
H30A H 0.937931 0.871115 0.582334 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.864603 0.744586 0.589208 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.790652 0.823161 0.576425 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.9886(4) 0.7721(4) 0.47732(19) 0.0457(10) Uani 1 1 d . . . . .
H31A H 0.991283 0.763433 0.429976 0.069 Uiso 1 1 calc GR . . . .
H31B H 0.988624 0.706375 0.497748 0.069 Uiso 1 1 calc GR . . . .
H31C H 1.061045 0.833427 0.492822 0.069 Uiso 1 1 calc GR . . . .
C32 C 0.7782(3) 1.0452(2) 0.33660(18) 0.0330(7) Uani 1 1 d . . . . .
H32 H 0.713503 0.981561 0.314565 0.040 Uiso 1 1 calc R . . . .
C33 C 0.8813(4) 1.0933(3) 0.29053(19) 0.0445(9) Uani 1 1 d . . . . .
H33A H 0.947562 1.152674 0.312808 0.067 Uiso 1 1 calc GR . . . .
H33B H 0.850484 1.120752 0.252977 0.067 Uiso 1 1 calc GR . . . .
H33C H 0.913104 1.037966 0.275725 0.067 Uiso 1 1 calc GR . . . .
C34 C 0.7202(4) 1.1225(3) 0.3609(2) 0.0440(9) Uani 1 1 d . . . . .
H34A H 0.649044 1.084083 0.387240 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.692984 1.153797 0.323858 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.780489 1.180107 0.387578 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.6188(2) 0.8726(2) 0.17707(14) 0.0176(5) Uani 1 1 d . . . . .
C36 C 0.6777(2) 0.8810(2) 0.11708(14) 0.0201(5) Uani 1 1 d . . . . .
C37 C 0.6159(3) 0.9295(2) 0.07475(14) 0.0220(6) Uani 1 1 d . . . . .
C38 C 0.6450(3) 0.9592(3) 0.00584(16) 0.0305(7) Uani 1 1 d . . . . .
H38A H 0.584937 0.988016 -0.011738 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.641040 0.895034 -0.020001 0.046 Uiso 1 1 calc GR . . . .
H38C H 0.727988 1.013949 0.004004 0.046 Uiso 1 1 calc GR . . . .
C39 C 0.4361(2) 0.9201(2) 0.21047(14) 0.0195(5) Uani 1 1 d . . . . .
C40 C 0.4430(3) 0.9028(2) 0.27667(14) 0.0218(5) Uani 1 1 d . . . . .
H40 H 0.509218 0.884987 0.293818 0.026 Uiso 1 1 calc R . . . .
C41 C 0.3524(3) 0.9117(2) 0.31773(15) 0.0239(6) Uani 1 1 d . . . . .
H41 H 0.358124 0.900450 0.362877 0.029 Uiso 1 1 calc R . . . .
C42 C 0.2541(3) 0.9368(2) 0.29393(15) 0.0227(6) Uani 1 1 d . . . . .
C43 C 0.2478(3) 0.9515(2) 0.22746(15) 0.0246(6) Uani 1 1 d . . . . .
H43 H 0.180128 0.966900 0.210087 0.029 Uiso 1 1 calc R . . . .
C44 C 0.3374(3) 0.9442(2) 0.18582(15) 0.0237(6) Uani 1 1 d . . . . .
H44 H 0.331541 0.955728 0.140716 0.028 Uiso 1 1 calc R . . . .
C45 C 0.1563(3) 0.9471(3) 0.33787(16) 0.0286(6) Uani 1 1 d . . . . .
H45A H 0.158086 1.021345 0.337775 0.043 Uiso 1 1 calc GR . . . .
H45B H 0.171902 0.929225 0.382210 0.043 Uiso 1 1 calc GR . . . .
H45C H 0.075191 0.897611 0.322216 0.043 Uiso 1 1 calc GR . . . .
C46 C 0.9872(3) 1.0301(2) 0.11846(15) 0.0245(6) Uani 1 1 d . . . . .
H46 H 0.979958 1.009167 0.164978 0.029 Uiso 1 1 calc R . . . .
C47 C 1.1182(3) 1.0595(3) 0.09777(17) 0.0326(7) Uani 1 1 d . . . . .
H47A H 1.142913 0.996744 0.101257 0.049 Uiso 1 1 calc GR . . . .
H47B H 1.172171 1.118717 0.125955 0.049 Uiso 1 1 calc GR . . . .
H47C H 1.125130 1.082173 0.052596 0.049 Uiso 1 1 calc GR . . . .
C48 C 0.9410(3) 1.1220(3) 0.1094(2) 0.0396(8) Uani 1 1 d . . . . .
H48A H 0.950313 1.143366 0.063921 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.989008 1.183645 0.137740 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.853853 1.098478 0.120534 0.059 Uiso 1 1 calc GR . . . .
C49 C 0.6799(3) 0.6617(2) 0.03499(16) 0.0274(6) Uani 1 1 d . . . . .
H49 H 0.620054 0.656565 0.070306 0.033 Uiso 1 1 calc R . . . .
C50 C 0.6150(3) 0.6491(3) -0.03066(18) 0.0363(7) Uani 1 1 d . . . . .
H50A H 0.569955 0.698576 -0.032372 0.054 Uiso 1 1 calc GR . . . .
H50B H 0.557037 0.574698 -0.037095 0.054 Uiso 1 1 calc GR . . . .
H50C H 0.676002 0.665739 -0.065003 0.054 Uiso 1 1 calc GR . . . .
C51 C 0.7409(4) 0.5799(3) 0.0451(2) 0.0374(8) Uani 1 1 d . . . . .
H51A H 0.800373 0.585712 0.010820 0.056 Uiso 1 1 calc GR . . . .
H51B H 0.678094 0.507083 0.043549 0.056 Uiso 1 1 calc GR . . . .
H51C H 0.783803 0.593965 0.087637 0.056 Uiso 1 1 calc GR . . . .
C52 C 1.0415(3) 0.6840(2) 0.25221(15) 0.0222(6) Uani 1 1 d . . . . .
C53 C 1.1587(3) 0.6715(2) 0.24145(16) 0.0259(6) Uani 1 1 d . . . . .
H53A H 1.201689 0.718514 0.206654 0.039 Uiso 1 1 calc GR . . . .
H53B H 1.144361 0.596341 0.228889 0.039 Uiso 1 1 calc GR . . . .
H53C H 1.209342 0.691398 0.281552 0.039 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'
Ce Ce -1.8482 9.6596 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0166
0 -1 0 0.0166
-5 2 0 0.0703
5 -2 0 0.0703
0 -1 -5 0.0435
0 1 5 0.0435
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 Ce1 O2 74.55(7) . . ?
O1 Ce1 O6 157.46(7) . . ?
O1 Ce1 O10 88.65(7) . . ?
O1 Ce1 N7 125.59(8) . . ?
O2 Ce1 O10 117.59(7) . . ?
O2 Ce1 N7 71.08(7) . . ?
O5 Ce1 O1 85.15(7) . . ?
O5 Ce1 O2 84.38(7) . . ?
O5 Ce1 O6 75.45(7) . . ?
O5 Ce1 O10 154.60(7) . . ?
O5 Ce1 N7 130.50(8) . . ?
O6 Ce1 O2 114.05(7) . . ?
O6 Ce1 O10 103.95(7) . . ?
O6 Ce1 N7 76.56(8) . . ?
O9 Ce1 O1 81.35(7) . . ?
O9 Ce1 O2 152.17(7) . . ?
O9 Ce1 O5 79.86(7) . . ?
O9 Ce1 O6 84.00(7) . . ?
O9 Ce1 O10 74.86(6) . . ?
O9 Ce1 N7 135.96(7) . . ?
O10 Ce1 N7 72.19(8) . . ?
O2 P1 O3 113.69(12) . . ?
O2 P1 O4 113.73(12) . . ?
O2 P1 C2 109.93(12) . . ?
O3 P1 C2 109.91(13) . . ?
O4 P1 O3 97.89(12) . . ?
O4 P1 C2 111.22(13) . . ?
O6 P2 O7 113.82(12) . . ?
O6 P2 O8 113.95(12) . . ?
O6 P2 C19 109.68(13) . . ?
O7 P2 O8 97.42(11) . . ?
O7 P2 C19 111.06(13) . . ?
O8 P2 C19 110.43(13) . . ?
O10 P3 O11 114.40(12) . . ?
O10 P3 O12 113.90(12) . . ?
O10 P3 C36 109.84(12) . . ?
O11 P3 O12 96.36(11) . . ?
O11 P3 C36 111.31(12) . . ?
O12 P3 C36 110.45(13) . . ?
C1 O1 Ce1 129.25(18) . . ?
P1 O2 Ce1 137.34(12) . . ?
C12 O3 P1 118.70(19) . . ?
C15 O4 P1 119.31(18) . . ?
C18 O5 Ce1 132.74(17) . . ?
P2 O6 Ce1 138.84(12) . . ?
C29 O7 P2 119.73(18) . . ?
C32 O8 P2 118.43(18) . . ?
C35 O9 Ce1 131.89(17) . . ?
P3 O10 Ce1 137.13(11) . . ?
C46 O11 P3 122.56(18) . . ?
C49 O12 P3 120.06(18) . . ?
N2 N1 C5 118.6(2) . . ?
C1 N1 N2 111.7(2) . . ?
C1 N1 C5 129.7(2) . . ?
C3 N2 N1 105.4(2) . . ?
N4 N3 C22 118.6(2) . . ?
C18 N3 N4 111.8(2) . . ?
C18 N3 C22 129.6(2) . . ?
C20 N4 N3 105.8(2) . . ?
N6 N5 C39 118.9(2) . . ?
C35 N5 N6 111.8(2) . . ?
C35 N5 C39 129.3(2) . . ?
C37 N6 N5 105.5(2) . . ?
C52 N7 Ce1 169.9(3) . . ?
O1 C1 N1 124.3(3) . . ?
O1 C1 C2 130.2(3) . . ?
N1 C1 C2 105.5(2) . . ?
C1 C2 P1 124.7(2) . . ?
C1 C2 C3 105.0(3) . . ?
C3 C2 P1 130.3(2) . . ?
N2 C3 C2 112.4(3) . . ?
N2 C3 C4 120.3(3) . . ?
C2 C3 C4 127.3(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 121.5(3) . . ?
C10 C5 N1 119.2(3) . . ?
C10 C5 C6 119.3(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.1(3) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 117.3(3) . . ?
C7 C8 C11 121.0(3) . . ?
C9 C8 C11 121.6(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 H10 120.2 . . ?
C9 C10 C5 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 H12 109.4 . . ?
O3 C12 C13 108.7(3) . . ?
O3 C12 C14 107.0(3) . . ?
C13 C12 H12 109.4 . . ?
C13 C12 C14 113.0(3) . . ?
C14 C12 H12 109.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 H15 109.7 . . ?
O4 C15 C16 107.7(3) . . ?
O4 C15 C17 106.4(2) . . ?
C16 C15 H15 109.7 . . ?
C17 C15 H15 109.7 . . ?
C17 C15 C16 113.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 N3 124.0(2) . . ?
O5 C18 C19 130.6(3) . . ?
N3 C18 C19 105.4(2) . . ?
C18 C19 P2 125.8(2) . . ?
C18 C19 C20 105.5(2) . . ?
C20 C19 P2 128.7(2) . . ?
N4 C20 C19 111.5(3) . . ?
N4 C20 C21 120.8(3) . . ?
C19 C20 C21 127.6(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N3 121.9(2) . . ?
C23 C22 C27 119.1(3) . . ?
C27 C22 N3 119.0(3) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 117.4(3) . . ?
C24 C25 C28 121.9(3) . . ?
C26 C25 C28 120.7(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 H29 109.9 . . ?
O7 C29 C30 107.3(2) . . ?
O7 C29 C31 108.1(3) . . ?
C30 C29 H29 109.9 . . ?
C30 C29 C31 111.8(3) . . ?
C31 C29 H29 109.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32 109.1 . . ?
O8 C32 C33 107.6(3) . . ?
O8 C32 C34 107.8(3) . . ?
C33 C32 H32 109.1 . . ?
C34 C32 H32 109.1 . . ?
C34 C32 C33 114.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C35 N5 123.7(2) . . ?
O9 C35 C36 131.1(2) . . ?
N5 C35 C36 105.3(2) . . ?
C35 C36 P3 125.1(2) . . ?
C35 C36 C37 105.7(2) . . ?
C37 C36 P3 129.2(2) . . ?
N6 C37 C36 111.7(3) . . ?
N6 C37 C38 120.9(3) . . ?
C36 C37 C38 127.4(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N5 121.7(2) . . ?
C44 C39 N5 118.8(3) . . ?
C44 C39 C40 119.5(3) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C43 117.8(3) . . ?
C41 C42 C45 121.8(3) . . ?
C43 C42 C45 120.4(3) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 H44 120.2 . . ?
C43 C44 C39 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O11 C46 H46 109.9 . . ?
O11 C46 C47 105.9(2) . . ?
O11 C46 C48 109.3(3) . . ?
C47 C46 H46 109.9 . . ?
C47 C46 C48 111.7(3) . . ?
C48 C46 H46 109.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C49 H49 109.6 . . ?
O12 C49 C50 106.4(3) . . ?
O12 C49 C51 108.0(3) . . ?
C50 C49 H49 109.6 . . ?
C50 C49 C51 113.4(3) . . ?
C51 C49 H49 109.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 C53 179.3(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
Ce1 O1 2.399(2) . ?
Ce1 O2 2.4198(19) . ?
Ce1 O5 2.3764(18) . ?
Ce1 O6 2.416(2) . ?
Ce1 O9 2.3724(18) . ?
Ce1 O10 2.427(2) . ?
Ce1 N7 2.678(3) . ?
P1 O2 1.500(2) . ?
P1 O3 1.570(2) . ?
P1 O4 1.567(2) . ?
P1 C2 1.737(3) . ?
P2 O6 1.495(2) . ?
P2 O7 1.570(2) . ?
P2 O8 1.571(2) . ?
P2 C19 1.733(3) . ?
P3 O10 1.503(2) . ?
P3 O11 1.570(2) . ?
P3 O12 1.572(2) . ?
P3 C36 1.731(3) . ?
O1 C1 1.284(3) . ?
O3 C12 1.464(4) . ?
O4 C15 1.472(4) . ?
O5 C18 1.282(3) . ?
O7 C29 1.467(4) . ?
O8 C32 1.475(4) . ?
O9 C35 1.283(3) . ?
O11 C46 1.471(4) . ?
O12 C49 1.468(4) . ?
N1 N2 1.396(3) . ?
N1 C1 1.386(4) . ?
N1 C5 1.418(4) . ?
N2 C3 1.317(4) . ?
N3 N4 1.391(3) . ?
N3 C18 1.380(3) . ?
N3 C22 1.421(4) . ?
N4 C20 1.317(4) . ?
N5 N6 1.396(3) . ?
N5 C35 1.379(3) . ?
N5 C39 1.415(3) . ?
N6 C37 1.313(4) . ?
N7 C52 1.136(4) . ?
C1 C2 1.416(4) . ?
C2 C3 1.429(4) . ?
C3 C4 1.498(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.399(4) . ?
C5 C10 1.398(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 C9 1.396(4) . ?
C8 C11 1.511(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.501(5) . ?
C12 C14 1.508(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.511(5) . ?
C15 C17 1.509(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.411(4) . ?
C19 C20 1.429(4) . ?
C20 C21 1.488(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.392(4) . ?
C22 C27 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 C26 1.394(5) . ?
C25 C28 1.515(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.503(4) . ?
C29 C31 1.508(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.502(6) . ?
C32 C34 1.500(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.407(4) . ?
C36 C37 1.427(4) . ?
C37 C38 1.492(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.393(4) . ?
C39 C44 1.393(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C42 C43 1.391(4) . ?
C42 C45 1.505(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(4) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.502(4) . ?
C46 C48 1.518(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.514(5) . ?
C49 C51 1.516(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.452(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
Ce1 O1 C1 N1 144.6(2) . . . . ?
Ce1 O1 C1 C2 -35.8(4) . . . . ?
Ce1 O5 C18 N3 153.4(2) . . . . ?
Ce1 O5 C18 C19 -26.7(4) . . . . ?
Ce1 O9 C35 N5 152.3(2) . . . . ?
Ce1 O9 C35 C36 -27.8(4) . . . . ?
P1 O3 C12 C13 101.7(3) . . . . ?
P1 O3 C12 C14 -136.0(3) . . . . ?
P1 O4 C15 C16 -103.9(3) . . . . ?
P1 O4 C15 C17 133.9(2) . . . . ?
P1 C2 C3 N2 -178.3(2) . . . . ?
P1 C2 C3 C4 2.1(5) . . . . ?
P2 O7 C29 C30 -135.8(2) . . . . ?
P2 O7 C29 C31 103.5(3) . . . . ?
P2 O8 C32 C33 -107.7(3) . . . . ?
P2 O8 C32 C34 128.9(2) . . . . ?
P2 C19 C20 N4 176.3(2) . . . . ?
P2 C19 C20 C21 -7.6(5) . . . . ?
P3 O11 C46 C47 142.9(2) . . . . ?
P3 O11 C46 C48 -96.6(3) . . . . ?
P3 O12 C49 C50 138.9(2) . . . . ?
P3 O12 C49 C51 -99.0(3) . . . . ?
P3 C36 C37 N6 -179.7(2) . . . . ?
P3 C36 C37 C38 -0.7(5) . . . . ?
O1 C1 C2 P1 -1.0(4) . . . . ?
O1 C1 C2 C3 -179.4(3) . . . . ?
O2 P1 O3 C12 -65.3(3) . . . . ?
O2 P1 O4 C15 40.8(2) . . . . ?
O2 P1 C2 C1 11.7(3) . . . . ?
O2 P1 C2 C3 -170.4(3) . . . . ?
O3 P1 O2 Ce1 138.38(17) . . . . ?
O3 P1 O4 C15 161.0(2) . . . . ?
O3 P1 C2 C1 -114.2(2) . . . . ?
O3 P1 C2 C3 63.7(3) . . . . ?
O4 P1 O2 Ce1 -110.74(18) . . . . ?
O4 P1 O3 C12 174.4(2) . . . . ?
O4 P1 C2 C1 138.6(2) . . . . ?
O4 P1 C2 C3 -43.6(3) . . . . ?
O5 C18 C19 P2 3.7(5) . . . . ?
O5 C18 C19 C20 -178.9(3) . . . . ?
O6 P2 O7 C29 -62.6(2) . . . . ?
O6 P2 O8 C32 56.8(3) . . . . ?
O6 P2 C19 C18 2.3(3) . . . . ?
O6 P2 C19 C20 -174.5(3) . . . . ?
O7 P2 O6 Ce1 140.87(16) . . . . ?
O7 P2 O8 C32 177.0(2) . . . . ?
O7 P2 C19 C18 -124.4(3) . . . . ?
O7 P2 C19 C20 58.8(3) . . . . ?
O8 P2 O6 Ce1 -108.61(18) . . . . ?
O8 P2 O7 C29 177.1(2) . . . . ?
O8 P2 C19 C18 128.7(3) . . . . ?
O8 P2 C19 C20 -48.1(3) . . . . ?
O9 C35 C36 P3 -0.5(5) . . . . ?
O9 C35 C36 C37 -179.4(3) . . . . ?
O10 P3 O11 C46 -54.7(2) . . . . ?
O10 P3 O12 C49 56.3(2) . . . . ?
O10 P3 C36 C35 4.5(3) . . . . ?
O10 P3 C36 C37 -176.9(3) . . . . ?
O11 P3 O10 Ce1 146.26(16) . . . . ?
O11 P3 O12 C49 176.6(2) . . . . ?
O11 P3 C36 C35 -123.3(2) . . . . ?
O11 P3 C36 C37 55.3(3) . . . . ?
O12 P3 O10 Ce1 -104.23(18) . . . . ?
O12 P3 O11 C46 -174.6(2) . . . . ?
O12 P3 C36 C35 130.9(2) . . . . ?
O12 P3 C36 C37 -50.5(3) . . . . ?
N1 N2 C3 C2 -0.1(3) . . . . ?
N1 N2 C3 C4 179.5(3) . . . . ?
N1 C1 C2 P1 178.6(2) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N1 C5 C6 C7 -178.8(3) . . . . ?
N1 C5 C10 C9 178.6(3) . . . . ?
N2 N1 C1 O1 179.3(2) . . . . ?
N2 N1 C1 C2 -0.4(3) . . . . ?
N2 N1 C5 C6 178.9(3) . . . . ?
N2 N1 C5 C10 -0.8(4) . . . . ?
N3 N4 C20 C19 0.6(3) . . . . ?
N3 N4 C20 C21 -175.8(3) . . . . ?
N3 C18 C19 P2 -176.5(2) . . . . ?
N3 C18 C19 C20 0.9(3) . . . . ?
N3 C22 C23 C24 180.0(3) . . . . ?
N3 C22 C27 C26 -179.4(3) . . . . ?
N4 N3 C18 O5 179.2(2) . . . . ?
N4 N3 C18 C19 -0.6(3) . . . . ?
N4 N3 C22 C23 -169.4(3) . . . . ?
N4 N3 C22 C27 11.0(4) . . . . ?
N5 N6 C37 C36 0.8(3) . . . . ?
N5 N6 C37 C38 -178.2(3) . . . . ?
N5 C35 C36 P3 179.4(2) . . . . ?
N5 C35 C36 C37 0.6(3) . . . . ?
N5 C39 C40 C41 178.6(3) . . . . ?
N5 C39 C44 C43 -179.3(3) . . . . ?
N6 N5 C35 O9 179.9(2) . . . . ?
N6 N5 C35 C36 -0.1(3) . . . . ?
N6 N5 C39 C40 -170.1(3) . . . . ?
N6 N5 C39 C44 9.7(4) . . . . ?
C1 N1 N2 C3 0.3(3) . . . . ?
C1 N1 C5 C6 0.0(4) . . . . ?
C1 N1 C5 C10 -179.7(3) . . . . ?
C1 C2 C3 N2 -0.1(3) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C2 P1 O2 Ce1 14.7(2) . . . . ?
C2 P1 O3 C12 58.4(3) . . . . ?
C2 P1 O4 C15 -84.0(2) . . . . ?
C5 N1 N2 C3 -178.7(2) . . . . ?
C5 N1 C1 O1 -1.8(4) . . . . ?
C5 N1 C1 C2 178.5(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C5 C10 C9 -1.1(4) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
C6 C7 C8 C11 176.9(3) . . . . ?
C7 C8 C9 C10 1.3(5) . . . . ?
C8 C9 C10 C5 0.0(5) . . . . ?
C10 C5 C6 C7 0.9(4) . . . . ?
C11 C8 C9 C10 -177.1(3) . . . . ?
C18 N3 N4 C20 0.0(3) . . . . ?
C18 N3 C22 C23 11.9(4) . . . . ?
C18 N3 C22 C27 -167.7(3) . . . . ?
C18 C19 C20 N4 -1.0(3) . . . . ?
C18 C19 C20 C21 175.1(3) . . . . ?
C19 P2 O6 Ce1 15.8(2) . . . . ?
C19 P2 O7 C29 61.8(2) . . . . ?
C19 P2 O8 C32 -67.2(3) . . . . ?
C22 N3 N4 C20 -178.9(2) . . . . ?
C22 N3 C18 O5 -2.0(5) . . . . ?
C22 N3 C18 C19 178.1(3) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C22 C27 C26 0.9(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C23 C24 C25 C28 177.6(3) . . . . ?
C24 C25 C26 C27 1.6(5) . . . . ?
C25 C26 C27 C22 -1.6(5) . . . . ?
C27 C22 C23 C24 -0.3(4) . . . . ?
C28 C25 C26 C27 -177.1(4) . . . . ?
C35 N5 N6 C37 -0.5(3) . . . . ?
C35 N5 C39 C40 13.9(4) . . . . ?
C35 N5 C39 C44 -166.4(3) . . . . ?
C35 C36 C37 N6 -0.9(3) . . . . ?
C35 C36 C37 C38 178.1(3) . . . . ?
C36 P3 O10 Ce1 20.3(2) . . . . ?
C36 P3 O11 C46 70.5(2) . . . . ?
C36 P3 O12 C49 -67.9(2) . . . . ?
C39 N5 N6 C37 -177.2(2) . . . . ?
C39 N5 C35 O9 -3.8(4) . . . . ?
C39 N5 C35 C36 176.2(3) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 C39 C44 C43 0.4(4) . . . . ?
C40 C41 C42 C43 0.8(4) . . . . ?
C40 C41 C42 C45 -179.7(3) . . . . ?
C41 C42 C43 C44 -1.5(4) . . . . ?
C42 C43 C44 C39 1.0(4) . . . . ?
C44 C39 C40 C41 -1.1(4) . . . . ?
C45 C42 C43 C44 178.9(3) . . . . ?
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
0.0002 0.9986 -0.0076 -0.0844 -0.0873 0.0252
-0.0002 -0.9986 0.0076 0.0844 0.0873 -0.0252
-5.0003 1.9804 0.0021 0.4888 -0.4440 0.0468
5.0003 -1.9804 -0.0021 -0.4888 0.4440 -0.0468
-0.0196 -0.9938 -4.9903 0.0652 0.0160 -0.3924
0.0196 0.9938 4.9903 -0.0652 -0.0160 0.3924
